Your current setup file is: D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7296\exp_7296.par
 
Goniometer type: KM4 (km4gonio.xdll)
Your current setup file is: D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7296\exp_7296.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-53-5NH295CH3\exp_7296\exp_7296.CAP_shape
Reading tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7296\exp_7296_peakhunt"
   UB - matrix:
      -0.001201   -0.001320    0.000395   (  0.000004    0.000005    0.000002 )
      -0.001558    0.000495   -0.000591   (  0.000007    0.000010    0.000004 )
       0.001887   -0.002209   -0.000396   (  0.000011    0.000015    0.000007 )
   M - matrix:
       0.000007   -0.000003   -0.000000   (  0.000000    0.000000    0.000000 )
      -0.000003    0.000007    0.000000   (  0.000000    0.000000    0.000000 )
      -0.000000    0.000000    0.000001   (  0.000000    0.000000    0.000000 )
UB fit with 150 obs out of 518 (total:518,skipped:0) (28.96%)
    unit cell:
      10.53(4) 10.86(5) 31.18(15)       
      87.7(4)  82.0(4)  62.0(4)   
      V = 3114(20) 
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 11:47:02 2032)!
PEAK EXTRACT INFO: Started at Thu Sep 19 11:47:06 2024
DELETE INFO: Deleting tmp files... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7296\tmp\exp_7296_peakextract*.*)
DELETE INFO: Deleting tmp bitbgmap files... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7296\tmp\exp_7296*.bbm)
PEAK EXTRACT INFO: Run #1 started
PEAK EXTRACT INFO: 89 skipped due to low intensity
PEAK EXTRACT INFO: 21 skipped due to odd profile size
PEAK EXTRACT INFO: 733 peaks stored in the peak table
Writing tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7296\tmp\exp_7296_peakextract_1"
PEAK EXTRACT INFO: 733 peaks saved into the D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7296\tmp\exp_7296_peakextract_1.tabbin file
Reading tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7296\tmp\exp_7296_peakextract_1"
PEAK EXTRACT INFO: 733 peaks in the peak location table
DELETE INFO: Deleting tmp plst files... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7296\tmp\exp_7296_peakextract*.plst)
DELETE INFO: Deleting tmp pmap files... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7296\tmp\exp_7296_peakextract*.pmap)
DELETE INFO: Deleting tmp bitbgmap files... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7296\tmp\exp_7296*.bbm)
PEAK EXTRACT INFO: Finished at Thu Sep 19 11:47:21 2024
733 peak locations are merged to 723 profiles (Parameters: ofix =   2.00, otan(th) =   0.00)
We have put 723 unindexed peaks to the CrysAlis peak table (723 with profile info)

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

UM TTT INFO: random number seed 1726739277!
UM TTT INFO: Expected lattice sizes: min=2.000 max=120.000
UM TTT INFO: The intermediate cell results can 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:   1 145(sub) 262(all), mI(41, 2)    6.57    8.00   18.71  89.92  92.30  89.21 pr:    490.91, r:     981.82
UM TTTSOLUTION  2:   2 131(sub) 258(all), mC(27, 2)   19.55    7.97   19.73  90.07 107.06  89.61 pr:   1469.77, r:    2939.55
UM TTTSOLUTION  3:   3 140(sub) 228(all), aP(44, 0)   10.41   10.56   18.41  93.06  98.52  97.34 pr:   1979.68, r:    1979.68
Peak table: 500(sub) 723(all)
Best cell:   145 indexed, Niggli mI(41, 2):     6.57     8.00    18.71    89.92    92.30    89.21 prim:    490.91, red:     981.82
UM TTTSOLUTION  1:   4 160(sub) 260(all), mI(41, 2)    6.58    7.97   18.73  90.08  92.60  89.73 pr:    490.53, r:     981.07
UM TTTSOLUTION  2:   5 148(sub) 271(all), aP(31, 0)   13.87   14.50   15.37  62.11  64.36  82.58 pr:   2452.44, r:    2452.44
UM TTTSOLUTION  3:   6 153(sub) 270(all), mI(39, 2)   13.17    7.96   19.63  89.83 106.79  90.13 pr:    984.56, r:    1969.11
UM TTTSOLUTION  4:   7 131(sub) 258(all), mC(27, 2)   19.55    7.97   19.73  90.07 107.06  89.61 pr:   1469.77, r:    2939.55
UM TTTSOLUTION  5:   8 135(sub) 228(all), mC(27, 2)   19.59    7.98   26.29  89.99 106.94  89.28 pr:   1966.63, r:    3933.26
Peak table: 500(sub) 723(all)
Best cell:   160 indexed, Niggli mI(41, 2):     6.58     7.97    18.73    90.08    92.60    89.73 prim:    490.53, red:     981.07
UM TTTSOLUTION  1:   9 160(sub) 260(all), mI(41, 2)    6.58    7.97   18.73  90.08  92.60  89.73 pr:    490.53, r:     981.07
UM TTTSOLUTION  2:  10 148(sub) 271(all), aP(31, 0)   13.87   14.50   15.37  62.11  64.36  82.58 pr:   2452.44, r:    2452.44
UM TTTSOLUTION  3:  11 153(sub) 270(all), mI(39, 2)   13.17    7.96   19.63  89.83 106.79  90.13 pr:    984.56, r:    1969.11
UM TTTSOLUTION  4:  12 131(sub) 258(all), mC(27, 2)   19.55    7.97   19.73  90.07 107.06  89.61 pr:   1469.77, r:    2939.55
UM TTTSOLUTION  5:  13 135(sub) 228(all), mC(27, 2)   19.59    7.98   26.29  89.99 106.94  89.28 pr:   1966.63, r:    3933.26
Peak table: 500(sub) 723(all)
Best cell:   160 indexed, Niggli mI(41, 2):     6.58     7.97    18.73    90.08    92.60    89.73 prim:    490.53, red:     981.07
UM TTTSOLUTION  1:  14 160(sub) 260(all), mI(41, 2)    6.58    7.97   18.73  90.08  92.60  89.73 pr:    490.53, r:     981.07
UM TTTSOLUTION  2:  15 148(sub) 271(all), aP(31, 0)   13.87   14.50   15.37  62.11  64.36  82.58 pr:   2452.44, r:    2452.44
UM TTTSOLUTION  3:  16 153(sub) 270(all), mI(39, 2)   13.17    7.96   19.63  89.83 106.79  90.13 pr:    984.56, r:    1969.11
UM TTTSOLUTION  4:  17 131(sub) 258(all), mC(27, 2)   19.55    7.97   19.73  90.07 107.06  89.61 pr:   1469.77, r:    2939.55
UM TTTSOLUTION  5:  18 135(sub) 228(all), mC(27, 2)   19.59    7.98   26.29  89.99 106.94  89.28 pr:   1966.63, r:    3933.26
Peak table: 500(sub) 723(all)
Best cell:   160 indexed, Niggli mI(41, 2):     6.58     7.97    18.73    90.08    92.60    89.73 prim:    490.53, red:     981.07
UM TTTSOLUTION  1:  19 160(sub) 260(all), mI(41, 2)    6.58    7.97   18.73  90.08  92.60  89.73 pr:    490.53, r:     981.07
UM TTTSOLUTION  2:  20 148(sub) 271(all), aP(31, 0)   13.87   14.50   15.37  62.11  64.36  82.58 pr:   2452.44, r:    2452.44
UM TTTSOLUTION  3:  21 153(sub) 270(all), mI(39, 2)   13.17    7.96   19.63  89.83 106.79  90.13 pr:    984.56, r:    1969.11
UM TTTSOLUTION  4:  22 131(sub) 258(all), mC(27, 2)   19.55    7.97   19.73  90.07 107.06  89.61 pr:   1469.77, r:    2939.55
UM TTTSOLUTION  5:  23 135(sub) 228(all), mC(27, 2)   19.59    7.98   26.29  89.99 106.94  89.28 pr:   1966.63, r:    3933.26
Peak table: 500(sub) 723(all)
Best cell:   160 indexed, Niggli mI(41, 2):     6.58     7.97    18.73    90.08    92.60    89.73 prim:    490.53, red:     981.07
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  24 160(sub) 260(all), mI(41, 2)    6.58    7.97   18.73  90.08  92.60  89.73 pr:    490.53, r:     981.07
UM TTTSOLUTION  2:  25 148(sub) 271(all), aP(31, 0)   13.87   14.50   15.37  62.11  64.36  82.58 pr:   2452.44, r:    2452.44
UM TTTSOLUTION  3:  26 153(sub) 270(all), mI(39, 2)   13.17    7.96   19.63  89.83 106.79  90.13 pr:    984.56, r:    1969.11
UM TTTSOLUTION  4:  27 131(sub) 258(all), mC(27, 2)   19.55    7.97   19.73  90.07 107.06  89.61 pr:   1469.77, r:    2939.55
UM TTTSOLUTION  5:  28 135(sub) 228(all), mC(27, 2)   19.59    7.98   26.29  89.99 106.94  89.28 pr:   1966.63, r:    3933.26
Peak table: 500(sub) 723(all)
Best cell:   160 indexed, Niggli mI(41, 2):     6.58     7.97    18.73    90.08    92.60    89.73 prim:    490.53, red:     981.07
UM TTTSOLUTION  1:  29 160(sub) 260(all), mI(41, 2)    6.58    7.97   18.73  90.08  92.60  89.73 pr:    490.53, r:     981.07
UM TTTSOLUTION  2:  30 148(sub) 271(all), aP(31, 0)   13.87   14.50   15.37  62.11  64.36  82.58 pr:   2452.44, r:    2452.44
UM TTTSOLUTION  3:  31 153(sub) 270(all), mI(39, 2)   13.17    7.96   19.63  89.83 106.79  90.13 pr:    984.56, r:    1969.11
UM TTTSOLUTION  4:  32 131(sub) 258(all), mC(27, 2)   19.55    7.97   19.73  90.07 107.06  89.61 pr:   1469.77, r:    2939.55
UM TTTSOLUTION  5:  33 135(sub) 228(all), mC(27, 2)   19.59    7.98   26.29  89.99 106.94  89.28 pr:   1966.63, r:    3933.26
Peak table: 500(sub) 723(all)
Best cell:   160 indexed, Niggli mI(41, 2):     6.58     7.97    18.73    90.08    92.60    89.73 prim:    490.53, red:     981.07
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  34 160(sub) 260(all), mI(41, 2)    6.58    7.97   18.73  90.08  92.60  89.73 pr:    490.53, r:     981.07
UM TTTSOLUTION  2:  35 148(sub) 271(all), aP(31, 0)   13.87   14.50   15.37  62.11  64.36  82.58 pr:   2452.44, r:    2452.44
UM TTTSOLUTION  3:  36 153(sub) 270(all), mI(39, 2)   13.17    7.96   19.63  89.83 106.79  90.13 pr:    984.56, r:    1969.11
UM TTTSOLUTION  4:  37 131(sub) 258(all), mC(27, 2)   19.55    7.97   19.73  90.07 107.06  89.61 pr:   1469.77, r:    2939.55
UM TTTSOLUTION  5:  38 135(sub) 228(all), mC(27, 2)   19.59    7.98   26.29  89.99 106.94  89.28 pr:   1966.63, r:    3933.26
Peak table: 500(sub) 723(all)
Best cell:   160 indexed, Niggli mI(41, 2):     6.58     7.97    18.73    90.08    92.60    89.73 prim:    490.53, red:     981.07
UM TTTSOLUTION  1:  39 160(sub) 260(all), mI(41, 2)    6.58    7.97   18.73  90.08  92.60  89.73 pr:    490.53, r:     981.07
UM TTTSOLUTION  2:  40 148(sub) 271(all), aP(31, 0)   13.87   14.50   15.37  62.11  64.36  82.58 pr:   2452.44, r:    2452.44
UM TTTSOLUTION  3:  41 153(sub) 270(all), mI(39, 2)   13.17    7.96   19.63  89.83 106.79  90.13 pr:    984.56, r:    1969.11
UM TTTSOLUTION  4:  42 131(sub) 258(all), mC(27, 2)   19.55    7.97   19.73  90.07 107.06  89.61 pr:   1469.77, r:    2939.55
UM TTTSOLUTION  5:  43 135(sub) 228(all), mC(27, 2)   19.59    7.98   26.29  89.99 106.94  89.28 pr:   1966.63, r:    3933.26
Peak table: 500(sub) 723(all)
Best cell:   160 indexed, Niggli mI(41, 2):     6.58     7.97    18.73    90.08    92.60    89.73 prim:    490.53, red:     981.07
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  44 160(sub) 260(all), mI(41, 2)    6.58    7.97   18.73  90.08  92.60  89.73 pr:    490.53, r:     981.07
UM TTTSOLUTION  2:  45 148(sub) 271(all), aP(31, 0)   13.87   14.50   15.37  62.11  64.36  82.58 pr:   2452.44, r:    2452.44
UM TTTSOLUTION  3:  46 153(sub) 270(all), mI(39, 2)   13.17    7.96   19.63  89.83 106.79  90.13 pr:    984.56, r:    1969.11
UM TTTSOLUTION  4:  47 131(sub) 258(all), mC(27, 2)   19.55    7.97   19.73  90.07 107.06  89.61 pr:   1469.77, r:    2939.55
UM TTTSOLUTION  5:  48 135(sub) 228(all), mC(27, 2)   19.59    7.98   26.29  89.99 106.94  89.28 pr:   1966.63, r:    3933.26
Peak table: 500(sub) 723(all)
Best cell:   160 indexed, Niggli mI(41, 2):     6.58     7.97    18.73    90.08    92.60    89.73 prim:    490.53, red:     981.07
UM TTTSOLUTION  1:  49 160(sub) 260(all), mI(41, 2)    6.58    7.97   18.73  90.08  92.60  89.73 pr:    490.53, r:     981.07
UM TTTSOLUTION  2:  50 148(sub) 271(all), aP(31, 0)   13.87   14.50   15.37  62.11  64.36  82.58 pr:   2452.44, r:    2452.44
UM TTTSOLUTION  3:  51 153(sub) 270(all), mI(39, 2)   13.17    7.96   19.63  89.83 106.79  90.13 pr:    984.56, r:    1969.11
UM TTTSOLUTION  4:  52 131(sub) 258(all), mC(27, 2)   19.55    7.97   19.73  90.07 107.06  89.61 pr:   1469.77, r:    2939.55
UM TTTSOLUTION  5:  53 135(sub) 228(all), mC(27, 2)   19.59    7.98   26.29  89.99 106.94  89.28 pr:   1966.63, r:    3933.26
Peak table: 500(sub) 723(all)
Best cell:   160 indexed, Niggli mI(41, 2):     6.58     7.97    18.73    90.08    92.60    89.73 prim:    490.53, red:     981.07
Make subset: 0.00020
Make T-vectors: 0.06996
Make unit cell: 0.21077
UM TTT INFO: Volume check
Primitive unit cell refinement volume check
UB fit with 290 obs out of 723 (total:723,skipped:0) (40.11%)
   UB - matrix:
      -0.000376    0.002015   -0.001370   (  0.000004    0.000005    0.000002 )
       0.003964    0.000411    0.000504   (  0.000007    0.000010    0.000004 )
      -0.000277   -0.002737   -0.002252   (  0.000011    0.000015    0.000007 )
   M - matrix:
       0.000016    0.000002    0.000003   (  0.000000    0.000000    0.000000 )
       0.000002    0.000012    0.000004   (  0.000000    0.000000    0.000000 )
       0.000003    0.000004    0.000007   (  0.000000    0.000000    0.000000 )
    unit cell:
        6.584(5)   7.952(8) 10.568(11)       
      112.27(10) 105.58(8)  90.16(8)   
      V = 489.8(7) 
UB fit with 290 obs out of 723 (total:723,skipped:0) (40.11%)
   UB - matrix:
      -0.000371    0.002027   -0.001361   (  0.000002    0.000003    0.000002 )
       0.003958    0.000402    0.000500   (  0.000003    0.000004    0.000002 )
      -0.000280   -0.002743   -0.002257   (  0.000003    0.000004    0.000003 )
   M - matrix:
       0.000016    0.000002    0.000003   (  0.000000    0.000000    0.000000 )
       0.000002    0.000012    0.000004   (  0.000000    0.000000    0.000000 )
       0.000003    0.000004    0.000007   (  0.000000    0.000000    0.000000 )
    unit cell:
        6.584(5)   7.952(8) 10.568(11)       
      112.27(10) 105.58(8)  90.16(8)   
      V = 489.8(7) 
UB fit with 288 obs out of 723 (total:723,skipped:0) (39.83%)
   UB - matrix:
      -0.000371    0.002028   -0.001361   (  0.000002    0.000003    0.000002 )
       0.003959    0.000402    0.000500   (  0.000003    0.000004    0.000002 )
      -0.000280   -0.002744   -0.002257   (  0.000003    0.000004    0.000003 )
   M - matrix:
       0.000016    0.000002    0.000003   (  0.000000    0.000000    0.000000 )
       0.000002    0.000012    0.000004   (  0.000000    0.000000    0.000000 )
       0.000003    0.000004    0.000007   (  0.000000    0.000000    0.000000 )
    unit cell:
        6.582(4)   7.951(8) 10.568(11)       
      112.27(9)  105.59(8)  90.16(7)   
      V = 489.6(7) 
UM TTT INFO: Primitive unit cell refinement unsuccessful
Primitive unit cell refinement
UB fit with 290 obs out of 723 (total:723,skipped:0) (40.11%)
   UB - matrix:
      -0.000371    0.002027   -0.001361   (  0.000002    0.000003    0.000002 )
       0.003958    0.000402    0.000500   (  0.000003    0.000004    0.000002 )
      -0.000280   -0.002743   -0.002257   (  0.000003    0.000004    0.000003 )
   M - matrix:
       0.000016    0.000002    0.000003   (  0.000000    0.000000    0.000000 )
       0.000002    0.000012    0.000004   (  0.000000    0.000000    0.000000 )
       0.000003    0.000004    0.000007   (  0.000000    0.000000    0.000000 )
    unit cell:
        6.584(5)   7.952(8) 10.568(11)       
      112.27(10) 105.58(8)  90.16(8)   
      V = 489.8(7) 
   No constraint
   UB - matrix:
      -0.000310   -0.002706   -0.000680   (  0.000002    0.000003    0.000001 )
      -0.003708   -0.000153    0.000251   (  0.000002    0.000004    0.000001 )
      -0.000849    0.001614   -0.001129   (  0.000003    0.000005    0.000001 )
   M - matrix:
       0.000015    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000010   -0.000000   (  0.000000    0.000000    0.000000 )
       0.000000   -0.000000    0.000002   (  0.000000    0.000000    0.000000 )
   Constraint
   UB - matrix:
      -0.000310   -0.002706   -0.000680   (  0.000002    0.000003    0.000001 )
      -0.003708   -0.000153    0.000251   (  0.000002    0.000004    0.000001 )
      -0.000849    0.001614   -0.001129   (  0.000003    0.000005    0.000001 )
   M - matrix:
       0.000015    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000010    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000002   (  0.000000    0.000000    0.000000 )
UB fit with 263 obs out of 723 (total:723,skipped:0) (36.38%)
    unit cell:
       6.584(4)  7.958(8) 18.73(2)       
      89.71(9)  92.69(7)  90.19(7) 
      V = 980(2) 
    unit cell:
       6.595(3)  7.937(13) 18.747(14)       
      90.0      92.63(5)   90.0       
      V = 980(2) 
um TTT end at 0.481970 seconds
UM TTT - Duisenberg-like algorithm lattice finding - Rigaku Oxford Diffraction 2004-2024 (version: 1.6)

UM TTT INFO: random number seed 1726739279!
UM TTT INFO: Expected lattice sizes: min=2.000 max=120.000
UM TTT INFO: The intermediate cell results can 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:   1 139(sub) 289(all), aP(31, 0)   10.31   10.36   10.57  83.10  62.46  79.13 pr:    982.61, r:     982.61
UM TTTSOLUTION  2:   2 129(sub) 282(all), aP(31, 0)   10.55   15.34   15.70  79.26  79.08  87.60 pr:   2451.03, r:    2451.03
UM TTTSOLUTION  3:   3 132(sub) 279(all), aP(31, 0)   10.28   13.87   14.50  82.69  76.30  77.42 pr:   1954.99, r:    1954.99
UM TTTSOLUTION  4:   4 135(sub) 277(all), aP(31, 0)   10.39   10.57   14.48  73.79  76.21  83.34 pr:   1480.96, r:    1480.96
UM TTTSOLUTION  5:   5 98(sub) 258(all), aP(44, 0)   15.36   15.69   17.91 107.91  96.38 100.49 pr:   3972.48, r:    3972.48
UM TTTSOLUTION  6:   6 109(sub) 241(all), aP(31, 0)   14.68   17.17   18.99  82.62  70.78  88.53 pr:   4481.46, r:    4481.46
UM TTTSOLUTION  7:   7 140(sub) 238(all), mI(41, 2)    6.58    8.00   18.68  89.91  92.47  89.89 pr:    490.86, r:     981.72
Peak table: 500(sub) 723(all)
Best cell:   139 indexed, Niggli aP(31, 0):    10.31    10.36    10.57    83.10    62.46    79.13 prim:    982.61, red:     982.61
UM TTTSOLUTION  1:   8 139(sub) 289(all), aP(31, 0)   10.31   10.36   10.57  83.10  62.46  79.13 pr:    982.61, r:     982.61
UM TTTSOLUTION  2:   9 129(sub) 282(all), aP(31, 0)   10.55   15.34   15.70  79.26  79.08  87.60 pr:   2451.03, r:    2451.03
UM TTTSOLUTION  3:  10 132(sub) 279(all), aP(31, 0)   10.28   13.87   14.50  82.69  76.30  77.42 pr:   1954.99, r:    1954.99
UM TTTSOLUTION  4:  11 135(sub) 277(all), aP(31, 0)   10.39   10.57   14.48  73.79  76.21  83.34 pr:   1480.96, r:    1480.96
UM TTTSOLUTION  5:  12 98(sub) 258(all), aP(44, 0)   15.36   15.69   17.91 107.91  96.38 100.49 pr:   3972.48, r:    3972.48
UM TTTSOLUTION  6:  13 109(sub) 241(all), aP(31, 0)   14.68   17.17   18.99  82.62  70.78  88.53 pr:   4481.46, r:    4481.46
UM TTTSOLUTION  7:  14 140(sub) 238(all), mI(41, 2)    6.58    8.00   18.68  89.91  92.47  89.89 pr:    490.86, r:     981.72
Peak table: 500(sub) 723(all)
Best cell:   139 indexed, Niggli aP(31, 0):    10.31    10.36    10.57    83.10    62.46    79.13 prim:    982.61, red:     982.61
UM TTTSOLUTION  1:  15 139(sub) 289(all), aP(31, 0)   10.31   10.36   10.57  83.10  62.46  79.13 pr:    982.61, r:     982.61
UM TTTSOLUTION  2:  16 129(sub) 282(all), aP(31, 0)   10.55   15.34   15.70  79.26  79.08  87.60 pr:   2451.03, r:    2451.03
UM TTTSOLUTION  3:  17 132(sub) 279(all), aP(31, 0)   10.28   13.87   14.50  82.69  76.30  77.42 pr:   1954.99, r:    1954.99
UM TTTSOLUTION  4:  18 135(sub) 277(all), aP(31, 0)   10.39   10.57   14.48  73.79  76.21  83.34 pr:   1480.96, r:    1480.96
UM TTTSOLUTION  5:  19 98(sub) 258(all), aP(44, 0)   15.36   15.69   17.91 107.91  96.38 100.49 pr:   3972.48, r:    3972.48
UM TTTSOLUTION  6:  20 109(sub) 241(all), aP(31, 0)   14.68   17.17   18.99  82.62  70.78  88.53 pr:   4481.46, r:    4481.46
UM TTTSOLUTION  7:  21 140(sub) 238(all), mI(41, 2)    6.58    8.00   18.68  89.91  92.47  89.89 pr:    490.86, r:     981.72
Peak table: 500(sub) 723(all)
Best cell:   139 indexed, Niggli aP(31, 0):    10.31    10.36    10.57    83.10    62.46    79.13 prim:    982.61, red:     982.61
UM TTTSOLUTION  1:  22 139(sub) 289(all), aP(31, 0)   10.31   10.36   10.57  83.10  62.46  79.13 pr:    982.61, r:     982.61
UM TTTSOLUTION  2:  23 129(sub) 282(all), aP(31, 0)   10.55   15.34   15.70  79.26  79.08  87.60 pr:   2451.03, r:    2451.03
UM TTTSOLUTION  3:  24 132(sub) 279(all), aP(31, 0)   10.28   13.87   14.50  82.69  76.30  77.42 pr:   1954.99, r:    1954.99
UM TTTSOLUTION  4:  25 135(sub) 277(all), aP(31, 0)   10.39   10.57   14.48  73.79  76.21  83.34 pr:   1480.96, r:    1480.96
UM TTTSOLUTION  5:  26 98(sub) 258(all), aP(44, 0)   15.36   15.69   17.91 107.91  96.38 100.49 pr:   3972.48, r:    3972.48
UM TTTSOLUTION  6:  27 109(sub) 241(all), aP(31, 0)   14.68   17.17   18.99  82.62  70.78  88.53 pr:   4481.46, r:    4481.46
UM TTTSOLUTION  7:  28 140(sub) 238(all), mI(41, 2)    6.58    8.00   18.68  89.91  92.47  89.89 pr:    490.86, r:     981.72
Peak table: 500(sub) 723(all)
Best cell:   139 indexed, Niggli aP(31, 0):    10.31    10.36    10.57    83.10    62.46    79.13 prim:    982.61, red:     982.61
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  29 139(sub) 289(all), aP(31, 0)   10.31   10.36   10.57  83.10  62.46  79.13 pr:    982.61, r:     982.61
UM TTTSOLUTION  2:  30 129(sub) 282(all), aP(31, 0)   10.55   15.34   15.70  79.26  79.08  87.60 pr:   2451.03, r:    2451.03
UM TTTSOLUTION  3:  31 132(sub) 279(all), aP(31, 0)   10.28   13.87   14.50  82.69  76.30  77.42 pr:   1954.99, r:    1954.99
UM TTTSOLUTION  4:  32 135(sub) 277(all), aP(31, 0)   10.39   10.57   14.48  73.79  76.21  83.34 pr:   1480.96, r:    1480.96
UM TTTSOLUTION  5:  33 98(sub) 258(all), aP(44, 0)   15.36   15.69   17.91 107.91  96.38 100.49 pr:   3972.48, r:    3972.48
UM TTTSOLUTION  6:  34 109(sub) 241(all), aP(31, 0)   14.68   17.17   18.99  82.62  70.78  88.53 pr:   4481.46, r:    4481.46
UM TTTSOLUTION  7:  35 140(sub) 238(all), mI(41, 2)    6.58    8.00   18.68  89.91  92.47  89.89 pr:    490.86, r:     981.72
Peak table: 500(sub) 723(all)
Best cell:   139 indexed, Niggli aP(31, 0):    10.31    10.36    10.57    83.10    62.46    79.13 prim:    982.61, red:     982.61
UM TTTSOLUTION  1:  36 139(sub) 289(all), aP(31, 0)   10.31   10.36   10.57  83.10  62.46  79.13 pr:    982.61, r:     982.61
UM TTTSOLUTION  2:  37 129(sub) 282(all), aP(31, 0)   10.55   15.34   15.70  79.26  79.08  87.60 pr:   2451.03, r:    2451.03
UM TTTSOLUTION  3:  38 132(sub) 279(all), aP(31, 0)   10.28   13.87   14.50  82.69  76.30  77.42 pr:   1954.99, r:    1954.99
UM TTTSOLUTION  4:  39 135(sub) 277(all), aP(31, 0)   10.39   10.57   14.48  73.79  76.21  83.34 pr:   1480.96, r:    1480.96
UM TTTSOLUTION  5:  40 98(sub) 258(all), aP(44, 0)   15.36   15.69   17.91 107.91  96.38 100.49 pr:   3972.48, r:    3972.48
UM TTTSOLUTION  6:  41 109(sub) 241(all), aP(31, 0)   14.68   17.17   18.99  82.62  70.78  88.53 pr:   4481.46, r:    4481.46
UM TTTSOLUTION  7:  42 140(sub) 238(all), mI(41, 2)    6.58    8.00   18.68  89.91  92.47  89.89 pr:    490.86, r:     981.72
Peak table: 500(sub) 723(all)
Best cell:   139 indexed, Niggli aP(31, 0):    10.31    10.36    10.57    83.10    62.46    79.13 prim:    982.61, red:     982.61
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  43 138(sub) 271(all), mC(39, 2)   19.56    7.96   13.15  90.06 107.12  89.95 pr:    978.58, r:    1957.16
UM TTTSOLUTION  2:  44 129(sub) 282(all), aP(31, 0)   10.55   15.34   15.70  79.26  79.08  87.60 pr:   2451.03, r:    2451.03
UM TTTSOLUTION  3:  45 132(sub) 279(all), aP(31, 0)   10.28   13.87   14.50  82.69  76.30  77.42 pr:   1954.99, r:    1954.99
UM TTTSOLUTION  4:  46 158(sub) 255(all), mI(41, 2)    6.57    7.96   18.71  89.89  92.21  89.93 pr:    489.00, r:     978.00
UM TTTSOLUTION  5:  47 124(sub) 227(all), mC(27, 2)   20.17    7.96   19.75  90.09 111.78  89.66 pr:   1471.63, r:    2943.27
Peak table: 500(sub) 723(all)
Best cell:   138 indexed, Niggli mC(39, 2):    19.56     7.96    13.15    90.06   107.12    89.95 prim:    978.58, red:    1957.16
UM TTTSOLUTION  1:  48 138(sub) 271(all), mC(39, 2)   19.56    7.96   13.15  90.06 107.12  89.95 pr:    978.58, r:    1957.16
UM TTTSOLUTION  2:  49 129(sub) 282(all), aP(31, 0)   10.55   15.34   15.70  79.26  79.08  87.60 pr:   2451.03, r:    2451.03
UM TTTSOLUTION  3:  50 132(sub) 279(all), aP(31, 0)   10.28   13.87   14.50  82.69  76.30  77.42 pr:   1954.99, r:    1954.99
UM TTTSOLUTION  4:  51 158(sub) 255(all), mI(41, 2)    6.57    7.96   18.71  89.89  92.21  89.93 pr:    489.00, r:     978.00
UM TTTSOLUTION  5:  52 124(sub) 227(all), mC(27, 2)   20.17    7.96   19.75  90.09 111.78  89.66 pr:   1471.63, r:    2943.27
Peak table: 500(sub) 723(all)
Best cell:   138 indexed, Niggli mC(39, 2):    19.56     7.96    13.15    90.06   107.12    89.95 prim:    978.58, red:    1957.16
UM TTTSOLUTION  1:  53 138(sub) 271(all), mC(39, 2)   19.56    7.96   13.15  90.06 107.12  89.95 pr:    978.58, r:    1957.16
UM TTTSOLUTION  2:  54 129(sub) 282(all), aP(31, 0)   10.55   15.34   15.70  79.26  79.08  87.60 pr:   2451.03, r:    2451.03
UM TTTSOLUTION  3:  55 132(sub) 279(all), aP(31, 0)   10.28   13.87   14.50  82.69  76.30  77.42 pr:   1954.99, r:    1954.99
UM TTTSOLUTION  4:  56 158(sub) 255(all), mI(41, 2)    6.57    7.96   18.71  89.89  92.21  89.93 pr:    489.00, r:     978.00
UM TTTSOLUTION  5:  57 124(sub) 227(all), mC(27, 2)   20.17    7.96   19.75  90.09 111.78  89.66 pr:   1471.63, r:    2943.27
Peak table: 500(sub) 723(all)
Best cell:   138 indexed, Niggli mC(39, 2):    19.56     7.96    13.15    90.06   107.12    89.95 prim:    978.58, red:    1957.16
UM TTTSOLUTION  1:  58 138(sub) 271(all), mC(39, 2)   19.56    7.96   13.15  90.06 107.12  89.95 pr:    978.58, r:    1957.16
UM TTTSOLUTION  2:  59 129(sub) 282(all), aP(31, 0)   10.55   15.34   15.70  79.26  79.08  87.60 pr:   2451.03, r:    2451.03
UM TTTSOLUTION  3:  60 132(sub) 279(all), aP(31, 0)   10.28   13.87   14.50  82.69  76.30  77.42 pr:   1954.99, r:    1954.99
UM TTTSOLUTION  4:  61 158(sub) 255(all), mI(41, 2)    6.57    7.96   18.71  89.89  92.21  89.93 pr:    489.00, r:     978.00
UM TTTSOLUTION  5:  62 124(sub) 227(all), mC(27, 2)   20.17    7.96   19.75  90.09 111.78  89.66 pr:   1471.63, r:    2943.27
Peak table: 500(sub) 723(all)
Best cell:   138 indexed, Niggli mC(39, 2):    19.56     7.96    13.15    90.06   107.12    89.95 prim:    978.58, red:    1957.16
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  63 138(sub) 271(all), mC(39, 2)   19.56    7.96   13.15  90.06 107.12  89.95 pr:    978.58, r:    1957.16
UM TTTSOLUTION  2:  64 129(sub) 282(all), aP(31, 0)   10.55   15.34   15.70  79.26  79.08  87.60 pr:   2451.03, r:    2451.03
UM TTTSOLUTION  3:  65 132(sub) 279(all), aP(31, 0)   10.28   13.87   14.50  82.69  76.30  77.42 pr:   1954.99, r:    1954.99
UM TTTSOLUTION  4:  66 158(sub) 255(all), mI(41, 2)    6.57    7.96   18.71  89.89  92.21  89.93 pr:    489.00, r:     978.00
UM TTTSOLUTION  5:  67 124(sub) 227(all), mC(27, 2)   20.17    7.96   19.75  90.09 111.78  89.66 pr:   1471.63, r:    2943.27
Peak table: 500(sub) 723(all)
Best cell:   138 indexed, Niggli mC(39, 2):    19.56     7.96    13.15    90.06   107.12    89.95 prim:    978.58, red:    1957.16
UM TTTSOLUTION  1:  68 138(sub) 271(all), mC(39, 2)   19.56    7.96   13.15  90.06 107.12  89.95 pr:    978.58, r:    1957.16
UM TTTSOLUTION  2:  69 129(sub) 282(all), aP(31, 0)   10.55   15.34   15.70  79.26  79.08  87.60 pr:   2451.03, r:    2451.03
UM TTTSOLUTION  3:  70 132(sub) 279(all), aP(31, 0)   10.28   13.87   14.50  82.69  76.30  77.42 pr:   1954.99, r:    1954.99
UM TTTSOLUTION  4:  71 158(sub) 255(all), mI(41, 2)    6.57    7.96   18.71  89.89  92.21  89.93 pr:    489.00, r:     978.00
UM TTTSOLUTION  5:  72 124(sub) 227(all), mC(27, 2)   20.17    7.96   19.75  90.09 111.78  89.66 pr:   1471.63, r:    2943.27
Peak table: 500(sub) 723(all)
Best cell:   138 indexed, Niggli mC(39, 2):    19.56     7.96    13.15    90.06   107.12    89.95 prim:    978.58, red:    1957.16
Make subset: 0.00020
Make T-vectors: 0.07911
Make unit cell: 0.24311
UM TTT INFO: Volume check
Primitive unit cell refinement volume check
UB fit with 286 obs out of 723 (total:723,skipped:0) (39.56%)
   UB - matrix:
       0.002025   -0.001367   -0.000189   (  0.000002    0.000003    0.000001 )
       0.000397    0.000503    0.001983   (  0.000002    0.000004    0.000001 )
      -0.002735   -0.002257   -0.000143   (  0.000003    0.000005    0.000001 )
   M - matrix:
       0.000012    0.000004    0.000001   (  0.000000    0.000000    0.000000 )
       0.000004    0.000007    0.000002   (  0.000000    0.000000    0.000000 )
       0.000001    0.000002    0.000004   (  0.000000    0.000000    0.000000 )
    unit cell:
        7.955(8) 10.568(11)  13.164(8)       
      105.56(7)  90.18(7)   112.28(10) 
      V = 980(1) 
UB fit with 286 obs out of 723 (total:723,skipped:0) (39.56%)
   UB - matrix:
       0.002027   -0.001361   -0.000185   (  0.000003    0.000002    0.000001 )
       0.000401    0.000499    0.001980   (  0.000003    0.000002    0.000001 )
      -0.002742   -0.002257   -0.000140   (  0.000004    0.000003    0.000002 )
   M - matrix:
       0.000012    0.000004    0.000001   (  0.000000    0.000000    0.000000 )
       0.000004    0.000007    0.000002   (  0.000000    0.000000    0.000000 )
       0.000001    0.000002    0.000004   (  0.000000    0.000000    0.000000 )
    unit cell:
        7.955(8) 10.568(11)  13.164(8)       
      105.56(7)  90.18(7)   112.28(10) 
      V = 980(1) 
UB fit with 287 obs out of 723 (total:723,skipped:0) (39.70%)
   UB - matrix:
       0.002027   -0.001361   -0.000185   (  0.000003    0.000002    0.000001 )
       0.000401    0.000499    0.001980   (  0.000003    0.000002    0.000001 )
      -0.002742   -0.002257   -0.000140   (  0.000004    0.000003    0.000002 )
   M - matrix:
       0.000012    0.000004    0.000001   (  0.000000    0.000000    0.000000 )
       0.000004    0.000007    0.000002   (  0.000000    0.000000    0.000000 )
       0.000001    0.000002    0.000004   (  0.000000    0.000000    0.000000 )
    unit cell:
        7.956(8) 10.569(11)  13.163(8)       
      105.56(7)  90.18(7)   112.29(10) 
      V = 980(1) 
UM TTT INFO: No smaller volume found
Primitive unit cell refinement
UB fit with 286 obs out of 723 (total:723,skipped:0) (39.56%)
   UB - matrix:
       0.002027   -0.001361   -0.000185   (  0.000003    0.000002    0.000001 )
       0.000401    0.000499    0.001980   (  0.000003    0.000002    0.000001 )
      -0.002742   -0.002257   -0.000140   (  0.000004    0.000003    0.000002 )
   M - matrix:
       0.000012    0.000004    0.000001   (  0.000000    0.000000    0.000000 )
       0.000004    0.000007    0.000002   (  0.000000    0.000000    0.000000 )
       0.000001    0.000002    0.000004   (  0.000000    0.000000    0.000000 )
    unit cell:
        7.955(8) 10.568(11)  13.164(8)       
      105.56(7)  90.18(7)   112.28(10) 
      V = 980(1) 
   No constraint
   UB - matrix:
      -0.000680   -0.002706   -0.000185   (  0.000001    0.000003    0.000001 )
       0.000250   -0.000152    0.001980   (  0.000001    0.000004    0.000001 )
      -0.001129    0.001610   -0.000140   (  0.000001    0.000005    0.000002 )
   M - matrix:
       0.000002   -0.000000    0.000001   (  0.000000    0.000000    0.000000 )
      -0.000000    0.000010   -0.000000   (  0.000000    0.000000    0.000000 )
       0.000001   -0.000000    0.000004   (  0.000000    0.000000    0.000000 )
   Constraint
   UB - matrix:
      -0.000680   -0.002706   -0.000185   (  0.000001    0.000003    0.000001 )
       0.000250   -0.000152    0.001980   (  0.000001    0.000004    0.000001 )
      -0.001129    0.001610   -0.000140   (  0.000001    0.000005    0.000002 )
   M - matrix:
       0.000002    0.000000    0.000001   (  0.000000    0.000000    0.000000 )
       0.000000    0.000010    0.000000   (  0.000000    0.000000    0.000000 )
       0.000001    0.000000    0.000004   (  0.000000    0.000000    0.000000 )
UB fit with 275 obs out of 723 (total:723,skipped:0) (38.04%)
    unit cell:
      19.56(2)   7.962(8) 13.164(8)       
      89.81(7) 106.93(8)  89.84(9)  
      V = 1961(3) 
    unit cell:
      19.589(17)   7.943(13) 13.182(7)       
      90.0       106.99(7)   90.0      
      V = 1961(4) 
um TTT end at 0.557895 seconds
UM TTT - Duisenberg-like algorithm lattice finding - Rigaku Oxford Diffraction 2004-2024 (version: 1.6)

UM TTT INFO: random number seed 1726739283!
UM TTT INFO: Expected lattice sizes: min=2.000 max=120.000
UM TTT INFO: The intermediate cell results can 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 55(sub) 132(all), aP(44, 0)    6.49    6.60   10.60 106.75  99.52 103.29 pr:    409.79, r:     409.79
UM TTTSOLUTION  2:   2 71(sub) 121(all), aP(31, 0)   10.18   10.38   10.79  84.00  71.72  63.72 pr:    969.91, r:     969.91
UM TTTSOLUTION  3:   3 57(sub) 116(all), aP(31, 0)    5.34    6.53    7.74  80.35  73.65  73.90 pr:    247.82, r:     247.82
UM TTTSOLUTION  4:   4 55(sub) 106(all), aP(31, 0)    6.22    8.51    8.88  75.02  89.67  88.03 pr:    453.81, r:     453.81
UM TTTSOLUTION  5:   5 53(sub) 97(all), mP(33, 1)    6.61    6.95    8.01  90.24 111.48  89.45 pr:    342.30, r:     342.30
UM TTTSOLUTION  6:   6 52(sub) 86(all), aP(44, 0)    4.27    5.93    6.28 113.57  96.90  93.26 pr:    143.69, r:     143.69
Peak table: 500(sub) 723(all)
Best cell:    55 indexed, Niggli aP(44, 0):     6.49     6.60    10.60   106.75    99.52   103.29 prim:    409.79, red:     409.79
UM TTTSOLUTION  1:   7 125(sub) 289(all), aP(31, 0)   10.32   10.35   10.54  62.33  83.41  79.23 pr:    978.91, r:     978.91
UM TTTSOLUTION  2:   8 92(sub) 183(all), aP(31, 0)    6.59    7.87   10.38  68.66  74.37  88.42 pr:    481.43, r:     481.43
Peak table: 500(sub) 723(all)
Best cell:   125 indexed, Niggli aP(31, 0):    10.32    10.35    10.54    62.33    83.41    79.23 prim:    978.91, red:     978.91
UM TTTSOLUTION  1:   9 125(sub) 289(all), aP(31, 0)   10.32   10.35   10.54  62.33  83.41  79.23 pr:    978.91, r:     978.91
UM TTTSOLUTION  2:  10 125(sub) 285(all), aP(31, 0)   10.34   10.53   15.32  87.55  81.16  62.54 pr:   1462.80, r:    1462.80
UM TTTSOLUTION  3:  11 141(sub) 250(all), mI(41, 2)    6.57    7.95   18.74  89.40  92.70  90.94 pr:    489.09, r:     978.17
Peak table: 500(sub) 723(all)
Best cell:   125 indexed, Niggli aP(31, 0):    10.32    10.35    10.54    62.33    83.41    79.23 prim:    978.91, red:     978.91
UM TTTSOLUTION  1:  12 118(sub) 276(all), mC(39, 2)   19.63    7.92   13.17  89.88 106.79  89.97 pr:    979.79, r:    1959.57
UM TTTSOLUTION  2:  13 125(sub) 285(all), aP(31, 0)   10.34   10.53   15.32  87.55  81.16  62.54 pr:   1462.80, r:    1462.80
UM TTTSOLUTION  3:  14 115(sub) 268(all), aP(44, 0)   10.54   14.48   15.34 117.80  92.43 106.02 pr:   1949.14, r:    1949.14
UM TTTSOLUTION  4:  15 141(sub) 250(all), mI(41, 2)    6.57    7.95   18.74  89.40  92.70  90.94 pr:    489.09, r:     978.17
Peak table: 500(sub) 723(all)
Best cell:   118 indexed, Niggli mC(39, 2):    19.63     7.92    13.17    89.88   106.79    89.97 prim:    979.79, red:    1959.57
UM TTTSOLUTION  1:  16 118(sub) 276(all), mC(39, 2)   19.63    7.92   13.17  89.88 106.79  89.97 pr:    979.79, r:    1959.57
UM TTTSOLUTION  2:  17 125(sub) 285(all), aP(31, 0)   10.34   10.53   15.32  87.55  81.16  62.54 pr:   1462.80, r:    1462.80
UM TTTSOLUTION  3:  18 115(sub) 268(all), aP(44, 0)   10.54   14.48   15.34 117.80  92.43 106.02 pr:   1949.14, r:    1949.14
UM TTTSOLUTION  4:  19 141(sub) 250(all), mI(41, 2)    6.57    7.95   18.74  89.40  92.70  90.94 pr:    489.09, r:     978.17
Peak table: 500(sub) 723(all)
Best cell:   118 indexed, Niggli mC(39, 2):    19.63     7.92    13.17    89.88   106.79    89.97 prim:    979.79, red:    1959.57
UM TTTSOLUTION  1:  20 118(sub) 276(all), mC(39, 2)   19.63    7.92   13.17  89.88 106.79  89.97 pr:    979.79, r:    1959.57
UM TTTSOLUTION  2:  21 125(sub) 285(all), aP(31, 0)   10.34   10.53   15.32  87.55  81.16  62.54 pr:   1462.80, r:    1462.80
UM TTTSOLUTION  3:  22 115(sub) 268(all), aP(44, 0)   10.54   14.48   15.34 117.80  92.43 106.02 pr:   1949.14, r:    1949.14
UM TTTSOLUTION  4:  23 141(sub) 250(all), mI(41, 2)    6.57    7.95   18.74  89.40  92.70  90.94 pr:    489.09, r:     978.17
Peak table: 500(sub) 723(all)
Best cell:   118 indexed, Niggli mC(39, 2):    19.63     7.92    13.17    89.88   106.79    89.97 prim:    979.79, red:    1959.57
UM TTTSOLUTION  1:  24 118(sub) 276(all), mC(39, 2)   19.63    7.92   13.17  89.88 106.79  89.97 pr:    979.79, r:    1959.57
UM TTTSOLUTION  2:  25 125(sub) 285(all), aP(31, 0)   10.34   10.53   15.32  87.55  81.16  62.54 pr:   1462.80, r:    1462.80
UM TTTSOLUTION  3:  26 115(sub) 268(all), aP(44, 0)   10.54   14.48   15.34 117.80  92.43 106.02 pr:   1949.14, r:    1949.14
UM TTTSOLUTION  4:  27 141(sub) 250(all), mI(41, 2)    6.57    7.95   18.74  89.40  92.70  90.94 pr:    489.09, r:     978.17
Peak table: 500(sub) 723(all)
Best cell:   118 indexed, Niggli mC(39, 2):    19.63     7.92    13.17    89.88   106.79    89.97 prim:    979.79, red:    1959.57
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  28 138(sub) 285(all), aP(31, 0)   10.39   10.52   15.38  87.83  81.83  62.46 pr:   1474.60, r:    1474.60
UM TTTSOLUTION  2:  29 133(sub) 271(all), mC(39, 2)   19.51    8.02   13.17  89.67 106.92  89.73 pr:    985.14, r:    1970.29
UM TTTSOLUTION  3:  30 115(sub) 268(all), aP(44, 0)   10.54   14.48   15.34 117.80  92.43 106.02 pr:   1949.14, r:    1949.14
UM TTTSOLUTION  4:  31 141(sub) 250(all), mI(41, 2)    6.57    7.95   18.74  89.40  92.70  90.94 pr:    489.09, r:     978.17
Peak table: 500(sub) 723(all)
Best cell:   138 indexed, Niggli aP(31, 0):    10.39    10.52    15.38    87.83    81.83    62.46 prim:   1474.60, red:    1474.60
UM TTTSOLUTION  1:  32 138(sub) 285(all), aP(31, 0)   10.39   10.52   15.38  87.83  81.83  62.46 pr:   1474.60, r:    1474.60
UM TTTSOLUTION  2:  33 133(sub) 271(all), mC(39, 2)   19.51    8.02   13.17  89.67 106.92  89.73 pr:    985.14, r:    1970.29
UM TTTSOLUTION  3:  34 115(sub) 268(all), aP(44, 0)   10.54   14.48   15.34 117.80  92.43 106.02 pr:   1949.14, r:    1949.14
UM TTTSOLUTION  4:  35 156(sub) 255(all), mI(41, 2)    6.59    8.02   18.65  89.69  92.46  90.51 pr:    492.71, r:     985.41
Peak table: 500(sub) 723(all)
Best cell:   138 indexed, Niggli aP(31, 0):    10.39    10.52    15.38    87.83    81.83    62.46 prim:   1474.60, red:    1474.60
UM TTTSOLUTION  1:  36 138(sub) 285(all), aP(31, 0)   10.39   10.52   15.38  87.83  81.83  62.46 pr:   1474.60, r:    1474.60
UM TTTSOLUTION  2:  37 133(sub) 271(all), mC(39, 2)   19.51    8.02   13.17  89.67 106.92  89.73 pr:    985.14, r:    1970.29
UM TTTSOLUTION  3:  38 115(sub) 268(all), aP(44, 0)   10.54   14.48   15.34 117.80  92.43 106.02 pr:   1949.14, r:    1949.14
UM TTTSOLUTION  4:  39 156(sub) 255(all), mI(41, 2)    6.59    8.02   18.65  89.69  92.46  90.51 pr:    492.71, r:     985.41
Peak table: 500(sub) 723(all)
Best cell:   138 indexed, Niggli aP(31, 0):    10.39    10.52    15.38    87.83    81.83    62.46 prim:   1474.60, red:    1474.60
UM TTTSOLUTION  1:  40 138(sub) 285(all), aP(31, 0)   10.39   10.52   15.38  87.83  81.83  62.46 pr:   1474.60, r:    1474.60
UM TTTSOLUTION  2:  41 133(sub) 271(all), mC(39, 2)   19.51    8.02   13.17  89.67 106.92  89.73 pr:    985.14, r:    1970.29
UM TTTSOLUTION  3:  42 115(sub) 268(all), aP(44, 0)   10.54   14.48   15.34 117.80  92.43 106.02 pr:   1949.14, r:    1949.14
UM TTTSOLUTION  4:  43 156(sub) 255(all), mI(41, 2)    6.59    8.02   18.65  89.69  92.46  90.51 pr:    492.71, r:     985.41
Peak table: 500(sub) 723(all)
Best cell:   138 indexed, Niggli aP(31, 0):    10.39    10.52    15.38    87.83    81.83    62.46 prim:   1474.60, red:    1474.60
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  44 138(sub) 285(all), aP(31, 0)   10.39   10.52   15.38  87.83  81.83  62.46 pr:   1474.60, r:    1474.60
UM TTTSOLUTION  2:  45 133(sub) 271(all), mC(39, 2)   19.51    8.02   13.17  89.67 106.92  89.73 pr:    985.14, r:    1970.29
UM TTTSOLUTION  3:  46 115(sub) 268(all), aP(44, 0)   10.54   14.48   15.34 117.80  92.43 106.02 pr:   1949.14, r:    1949.14
UM TTTSOLUTION  4:  47 156(sub) 255(all), mI(41, 2)    6.59    8.02   18.65  89.69  92.46  90.51 pr:    492.71, r:     985.41
Peak table: 500(sub) 723(all)
Best cell:   138 indexed, Niggli aP(31, 0):    10.39    10.52    15.38    87.83    81.83    62.46 prim:   1474.60, red:    1474.60
UM TTTSOLUTION  1:  48 138(sub) 285(all), aP(31, 0)   10.39   10.52   15.38  87.83  81.83  62.46 pr:   1474.60, r:    1474.60
UM TTTSOLUTION  2:  49 133(sub) 271(all), mC(39, 2)   19.51    8.02   13.17  89.67 106.92  89.73 pr:    985.14, r:    1970.29
UM TTTSOLUTION  3:  50 115(sub) 268(all), aP(44, 0)   10.54   14.48   15.34 117.80  92.43 106.02 pr:   1949.14, r:    1949.14
UM TTTSOLUTION  4:  51 156(sub) 255(all), mI(41, 2)    6.59    8.02   18.65  89.69  92.46  90.51 pr:    492.71, r:     985.41
Peak table: 500(sub) 723(all)
Best cell:   138 indexed, Niggli aP(31, 0):    10.39    10.52    15.38    87.83    81.83    62.46 prim:   1474.60, red:    1474.60
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  52 138(sub) 285(all), aP(31, 0)   10.39   10.52   15.38  87.83  81.83  62.46 pr:   1474.60, r:    1474.60
UM TTTSOLUTION  2:  53 133(sub) 271(all), mC(39, 2)   19.51    8.02   13.17  89.67 106.92  89.73 pr:    985.14, r:    1970.29
UM TTTSOLUTION  3:  54 115(sub) 268(all), aP(44, 0)   10.54   14.48   15.34 117.80  92.43 106.02 pr:   1949.14, r:    1949.14
UM TTTSOLUTION  4:  55 156(sub) 255(all), mI(41, 2)    6.59    8.02   18.65  89.69  92.46  90.51 pr:    492.71, r:     985.41
Peak table: 500(sub) 723(all)
Best cell:   138 indexed, Niggli aP(31, 0):    10.39    10.52    15.38    87.83    81.83    62.46 prim:   1474.60, red:    1474.60
UM TTTSOLUTION  1:  56 138(sub) 285(all), aP(31, 0)   10.39   10.52   15.38  87.83  81.83  62.46 pr:   1474.60, r:    1474.60
UM TTTSOLUTION  2:  57 133(sub) 271(all), mC(39, 2)   19.51    8.02   13.17  89.67 106.92  89.73 pr:    985.14, r:    1970.29
UM TTTSOLUTION  3:  58 115(sub) 268(all), aP(44, 0)   10.54   14.48   15.34 117.80  92.43 106.02 pr:   1949.14, r:    1949.14
UM TTTSOLUTION  4:  59 156(sub) 255(all), mI(41, 2)    6.59    8.02   18.65  89.69  92.46  90.51 pr:    492.71, r:     985.41
Peak table: 500(sub) 723(all)
Best cell:   138 indexed, Niggli aP(31, 0):    10.39    10.52    15.38    87.83    81.83    62.46 prim:   1474.60, red:    1474.60
Make subset: 0.00024
Make T-vectors: 0.09598
Make unit cell: 0.27406
UM TTT INFO: Volume check
Primitive unit cell refinement volume check
UB fit with 285 obs out of 723 (total:723,skipped:0) (39.42%)
   UB - matrix:
      -0.002369    0.001357    0.000999   (  0.000001    0.000003    0.000001 )
       0.001382   -0.000506    0.001289   (  0.000001    0.000004    0.000001 )
       0.000216    0.002270   -0.000248   (  0.000001    0.000005    0.000002 )
   M - matrix:
       0.000008   -0.000003   -0.000001   (  0.000000    0.000000    0.000000 )
      -0.000003    0.000007    0.000000   (  0.000000    0.000000    0.000000 )
      -0.000001    0.000000    0.000003   (  0.000000    0.000000    0.000000 )
    unit cell:
      10.346(11) 10.538(15) 15.358(15)       
      87.74(10)  81.47(8)   62.54(12)  
      V = 1469(3) 
UB fit with 285 obs out of 723 (total:723,skipped:0) (39.42%)
   UB - matrix:
      -0.002381    0.001362    0.001005   (  0.000003    0.000002    0.000001 )
       0.001384   -0.000502    0.001288   (  0.000003    0.000002    0.000001 )
       0.000230    0.002259   -0.000255   (  0.000004    0.000003    0.000002 )
   M - matrix:
       0.000008   -0.000003   -0.000001   (  0.000000    0.000000    0.000000 )
      -0.000003    0.000007    0.000000   (  0.000000    0.000000    0.000000 )
      -0.000001    0.000000    0.000003   (  0.000000    0.000000    0.000000 )
    unit cell:
      10.346(11) 10.538(15) 15.358(15)       
      87.74(10)  81.47(8)   62.54(12)  
      V = 1469(3) 
UB fit with 285 obs out of 723 (total:723,skipped:0) (39.42%)
   UB - matrix:
      -0.002381    0.001362    0.001005   (  0.000003    0.000002    0.000001 )
       0.001385   -0.000501    0.001287   (  0.000003    0.000002    0.000001 )
       0.000231    0.002258   -0.000256   (  0.000004    0.000003    0.000002 )
   M - matrix:
       0.000008   -0.000003   -0.000001   (  0.000000    0.000000    0.000000 )
      -0.000003    0.000007    0.000000   (  0.000000    0.000000    0.000000 )
      -0.000001    0.000000    0.000003   (  0.000000    0.000000    0.000000 )
    unit cell:
      10.343(10) 10.543(15) 15.360(14)       
      87.75(9)   81.49(8)   62.56(12)  
      V = 1469(3) 
UM TTT INFO: No smaller volume found
Primitive unit cell refinement
UB fit with 285 obs out of 723 (total:723,skipped:0) (39.42%)
   UB - matrix:
      -0.002381    0.001362    0.001005   (  0.000003    0.000002    0.000001 )
       0.001384   -0.000502    0.001288   (  0.000003    0.000002    0.000001 )
       0.000230    0.002259   -0.000255   (  0.000004    0.000003    0.000002 )
   M - matrix:
       0.000008   -0.000003   -0.000001   (  0.000000    0.000000    0.000000 )
      -0.000003    0.000007    0.000000   (  0.000000    0.000000    0.000000 )
      -0.000001    0.000000    0.000003   (  0.000000    0.000000    0.000000 )
    unit cell:
      10.346(11) 10.538(15) 15.358(15)       
      87.74(10)  81.47(8)   62.54(12)  
      V = 1469(3) 
   UB - matrix:
      -0.002381    0.001362    0.001005   (  0.000003    0.000002    0.000001 )
       0.001385   -0.000501    0.001287   (  0.000003    0.000002    0.000001 )
       0.000231    0.002258   -0.000256   (  0.000004    0.000003    0.000002 )
   M - matrix:
       0.000008   -0.000003   -0.000001   (  0.000000    0.000000    0.000000 )
      -0.000003    0.000007    0.000000   (  0.000000    0.000000    0.000000 )
      -0.000001    0.000000    0.000003   (  0.000000    0.000000    0.000000 )
UB fit with 285 obs out of 723 (total:723,skipped:0) (39.42%)
    unit cell:
      10.343(10) 10.543(15) 15.360(14)       
      87.75(9)   81.49(8)   62.56(12)  
      V = 1469(3) 
um TTT end at 0.592833 seconds
UM TTT - Duisenberg-like algorithm lattice finding - Rigaku Oxford Diffraction 2004-2024 (version: 1.6)

UM TTT INFO: random number seed 1726739286!
UM TTT INFO: Expected lattice sizes: min=2.000 max=120.000
UM TTT INFO: The intermediate cell results can 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:   1 143(sub) 248(all), mI(41, 2)    6.61    7.99   18.72  89.18  92.63  90.20 pr:    493.78, r:     987.55
UM TTTSOLUTION  2:   2 111(sub) 241(all), aP(31, 0)    6.60    7.91   18.67  88.94  87.27  89.53 pr:    973.18, r:     973.18
Peak table: 500(sub) 723(all)
Best cell:   143 indexed, Niggli mI(41, 2):     6.61     7.99    18.72    89.18    92.63    90.20 prim:    493.78, red:     987.55
UM TTTSOLUTION  1:   3 143(sub) 248(all), mI(41, 2)    6.61    7.99   18.72  89.18  92.63  90.20 pr:    493.78, r:     987.55
UM TTTSOLUTION  2:   4 111(sub) 241(all), aP(31, 0)    6.60    7.91   18.67  88.94  87.27  89.53 pr:    973.18, r:     973.18
Peak table: 500(sub) 723(all)
Best cell:   143 indexed, Niggli mI(41, 2):     6.61     7.99    18.72    89.18    92.63    90.20 prim:    493.78, red:     987.55
UM TTTSOLUTION  1:   5 133(sub) 288(all), aP(31, 0)   10.38   10.46   10.55  62.56  83.34  78.48 pr:    995.75, r:     995.75
UM TTTSOLUTION  2:   6 162(sub) 266(all), mI(41, 2)    6.58    7.94   18.73  90.00  92.59  90.00 pr:    488.84, r:     977.69
Peak table: 500(sub) 723(all)
Best cell:   133 indexed, Niggli aP(31, 0):    10.38    10.46    10.55    62.56    83.34    78.48 prim:    995.75, red:     995.75
UM TTTSOLUTION  1:   7 133(sub) 288(all), aP(31, 0)   10.38   10.46   10.55  62.56  83.34  78.48 pr:    995.75, r:     995.75
UM TTTSOLUTION  2:   8 162(sub) 266(all), mI(41, 2)    6.58    7.94   18.73  90.00  92.59  90.00 pr:    488.84, r:     977.69
Peak table: 500(sub) 723(all)
Best cell:   133 indexed, Niggli aP(31, 0):    10.38    10.46    10.55    62.56    83.34    78.48 prim:    995.75, red:     995.75
UM TTTSOLUTION  1:   9 133(sub) 288(all), aP(31, 0)   10.38   10.46   10.55  62.56  83.34  78.48 pr:    995.75, r:     995.75
UM TTTSOLUTION  2:  10 162(sub) 266(all), mI(41, 2)    6.58    7.94   18.73  90.00  92.59  90.00 pr:    488.84, r:     977.69
Peak table: 500(sub) 723(all)
Best cell:   133 indexed, Niggli aP(31, 0):    10.38    10.46    10.55    62.56    83.34    78.48 prim:    995.75, red:     995.75
UM TTTSOLUTION  1:  11 149(sub) 289(all), aP(31, 0)   10.30   10.33   10.59  82.82  62.23  79.42 pr:    978.94, r:     978.94
UM TTTSOLUTION  2:  12 163(sub) 243(all), oI(42, 4)    6.48    7.89   18.63  90.89  90.54  89.40 pr:    476.54, r:     953.08
Peak table: 500(sub) 723(all)
Best cell:   149 indexed, Niggli aP(31, 0):    10.30    10.33    10.59    82.82    62.23    79.42 prim:    978.94, red:     978.94
UM TTTSOLUTION  1:  13 149(sub) 289(all), aP(31, 0)   10.30   10.33   10.59  82.82  62.23  79.42 pr:    978.94, r:     978.94
UM TTTSOLUTION  2:  14 163(sub) 243(all), oI(42, 4)    6.48    7.89   18.63  90.89  90.54  89.40 pr:    476.54, r:     953.08
Peak table: 500(sub) 723(all)
Best cell:   149 indexed, Niggli aP(31, 0):    10.30    10.33    10.59    82.82    62.23    79.42 prim:    978.94, red:     978.94
UM TTTSOLUTION  1:  15 163(sub) 243(all), oI(42, 4)    6.48    7.89   18.63  90.89  90.54  89.40 pr:    476.54, r:     953.08
UM TTTSOLUTION  2:  16 139(sub) 255(all), mP(33, 1)    6.58    7.89   18.80  90.26  92.61  90.18 pr:    974.21, r:     974.21
UM TTTSOLUTION  3:  17 138(sub) 236(all), mI(27, 2)   19.74    7.90   18.77  90.24  92.64  90.02 pr:   1461.22, r:    2922.44
Peak table: 500(sub) 723(all)
Best cell:   163 indexed, Niggli oI(42, 4):     6.48     7.89    18.63    90.89    90.54    89.40 prim:    476.54, red:     953.08
UM TTTSOLUTION  1:  18 163(sub) 243(all), oI(42, 4)    6.48    7.89   18.63  90.89  90.54  89.40 pr:    476.54, r:     953.08
UM TTTSOLUTION  2:  19 139(sub) 255(all), mP(33, 1)    6.58    7.89   18.80  90.26  92.61  90.18 pr:    974.21, r:     974.21
UM TTTSOLUTION  3:  20 138(sub) 236(all), mI(27, 2)   19.74    7.90   18.77  90.24  92.64  90.02 pr:   1461.22, r:    2922.44
Peak table: 500(sub) 723(all)
Best cell:   163 indexed, Niggli oI(42, 4):     6.48     7.89    18.63    90.89    90.54    89.40 prim:    476.54, red:     953.08
UM TTTSOLUTION  1:  21 163(sub) 243(all), oI(42, 4)    6.48    7.89   18.63  90.89  90.54  89.40 pr:    476.54, r:     953.08
UM TTTSOLUTION  2:  22 139(sub) 255(all), mP(33, 1)    6.58    7.89   18.80  90.26  92.61  90.18 pr:    974.21, r:     974.21
UM TTTSOLUTION  3:  23 138(sub) 236(all), mI(27, 2)   19.74    7.90   18.77  90.24  92.64  90.02 pr:   1461.22, r:    2922.44
Peak table: 500(sub) 723(all)
Best cell:   163 indexed, Niggli oI(42, 4):     6.48     7.89    18.63    90.89    90.54    89.40 prim:    476.54, red:     953.08
UM TTTSOLUTION  1:  24 163(sub) 243(all), oI(42, 4)    6.48    7.89   18.63  90.89  90.54  89.40 pr:    476.54, r:     953.08
UM TTTSOLUTION  2:  25 139(sub) 255(all), mP(33, 1)    6.58    7.89   18.80  90.26  92.61  90.18 pr:    974.21, r:     974.21
UM TTTSOLUTION  3:  26 138(sub) 236(all), mI(27, 2)   19.74    7.90   18.77  90.24  92.64  90.02 pr:   1461.22, r:    2922.44
Peak table: 500(sub) 723(all)
Best cell:   163 indexed, Niggli oI(42, 4):     6.48     7.89    18.63    90.89    90.54    89.40 prim:    476.54, red:     953.08
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  27 163(sub) 243(all), oI(42, 4)    6.48    7.89   18.63  90.89  90.54  89.40 pr:    476.54, r:     953.08
UM TTTSOLUTION  2:  28 139(sub) 255(all), mP(33, 1)    6.58    7.89   18.80  90.26  92.61  90.18 pr:    974.21, r:     974.21
UM TTTSOLUTION  3:  29 138(sub) 236(all), mI(27, 2)   19.74    7.90   18.77  90.24  92.64  90.02 pr:   1461.22, r:    2922.44
Peak table: 500(sub) 723(all)
Best cell:   163 indexed, Niggli oI(42, 4):     6.48     7.89    18.63    90.89    90.54    89.40 prim:    476.54, red:     953.08
UM TTTSOLUTION  1:  30 163(sub) 243(all), oI(42, 4)    6.48    7.89   18.63  90.89  90.54  89.40 pr:    476.54, r:     953.08
UM TTTSOLUTION  2:  31 139(sub) 255(all), mP(33, 1)    6.58    7.89   18.80  90.26  92.61  90.18 pr:    974.21, r:     974.21
UM TTTSOLUTION  3:  32 138(sub) 236(all), mI(27, 2)   19.74    7.90   18.77  90.24  92.64  90.02 pr:   1461.22, r:    2922.44
Peak table: 500(sub) 723(all)
Best cell:   163 indexed, Niggli oI(42, 4):     6.48     7.89    18.63    90.89    90.54    89.40 prim:    476.54, red:     953.08
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  33 163(sub) 243(all), oI(42, 4)    6.48    7.89   18.63  90.89  90.54  89.40 pr:    476.54, r:     953.08
UM TTTSOLUTION  2:  34 139(sub) 255(all), mP(33, 1)    6.58    7.89   18.80  90.26  92.61  90.18 pr:    974.21, r:     974.21
UM TTTSOLUTION  3:  35 138(sub) 236(all), mI(27, 2)   19.74    7.90   18.77  90.24  92.64  90.02 pr:   1461.22, r:    2922.44
Peak table: 500(sub) 723(all)
Best cell:   163 indexed, Niggli oI(42, 4):     6.48     7.89    18.63    90.89    90.54    89.40 prim:    476.54, red:     953.08
UM TTTSOLUTION  1:  36 163(sub) 243(all), oI(42, 4)    6.48    7.89   18.63  90.89  90.54  89.40 pr:    476.54, r:     953.08
UM TTTSOLUTION  2:  37 139(sub) 255(all), mP(33, 1)    6.58    7.89   18.80  90.26  92.61  90.18 pr:    974.21, r:     974.21
UM TTTSOLUTION  3:  38 138(sub) 236(all), mI(27, 2)   19.74    7.90   18.77  90.24  92.64  90.02 pr:   1461.22, r:    2922.44
Peak table: 500(sub) 723(all)
Best cell:   163 indexed, Niggli oI(42, 4):     6.48     7.89    18.63    90.89    90.54    89.40 prim:    476.54, red:     953.08
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  39 163(sub) 243(all), oI(42, 4)    6.48    7.89   18.63  90.89  90.54  89.40 pr:    476.54, r:     953.08
UM TTTSOLUTION  2:  40 139(sub) 255(all), mP(33, 1)    6.58    7.89   18.80  90.26  92.61  90.18 pr:    974.21, r:     974.21
UM TTTSOLUTION  3:  41 138(sub) 236(all), mI(27, 2)   19.74    7.90   18.77  90.24  92.64  90.02 pr:   1461.22, r:    2922.44
Peak table: 500(sub) 723(all)
Best cell:   163 indexed, Niggli oI(42, 4):     6.48     7.89    18.63    90.89    90.54    89.40 prim:    476.54, red:     953.08
UM TTTSOLUTION  1:  42 136(sub) 272(all), mI(39, 2)   13.16    7.95   19.51  89.99 107.08  89.90 pr:    975.43, r:    1950.86
UM TTTSOLUTION  2:  43 163(sub) 243(all), oI(42, 4)    6.48    7.89   18.63  90.89  90.54  89.40 pr:    476.54, r:     953.08
UM TTTSOLUTION  3:  44 138(sub) 236(all), mI(27, 2)   19.74    7.90   18.77  90.24  92.64  90.02 pr:   1461.22, r:    2922.44
Peak table: 500(sub) 723(all)
Best cell:   136 indexed, Niggli mI(39, 2):    13.16     7.95    19.51    89.99   107.08    89.90 prim:    975.43, red:    1950.86
UM TTTSOLUTION  1:  45 136(sub) 272(all), mI(39, 2)   13.16    7.95   19.51  89.99 107.08  89.90 pr:    975.43, r:    1950.86
UM TTTSOLUTION  2:  46 163(sub) 243(all), oI(42, 4)    6.48    7.89   18.63  90.89  90.54  89.40 pr:    476.54, r:     953.08
UM TTTSOLUTION  3:  47 138(sub) 236(all), mI(27, 2)   19.74    7.90   18.77  90.24  92.64  90.02 pr:   1461.22, r:    2922.44
Peak table: 500(sub) 723(all)
Best cell:   136 indexed, Niggli mI(39, 2):    13.16     7.95    19.51    89.99   107.08    89.90 prim:    975.43, red:    1950.86
UM TTTSOLUTION  1:  48 136(sub) 272(all), mI(39, 2)   13.16    7.95   19.51  89.99 107.08  89.90 pr:    975.43, r:    1950.86
UM TTTSOLUTION  2:  49 163(sub) 243(all), oI(42, 4)    6.48    7.89   18.63  90.89  90.54  89.40 pr:    476.54, r:     953.08
UM TTTSOLUTION  3:  50 138(sub) 236(all), mI(27, 2)   19.74    7.90   18.77  90.24  92.64  90.02 pr:   1461.22, r:    2922.44
Peak table: 500(sub) 723(all)
Best cell:   136 indexed, Niggli mI(39, 2):    13.16     7.95    19.51    89.99   107.08    89.90 prim:    975.43, red:    1950.86
UM TTTSOLUTION  1:  51 136(sub) 272(all), mI(39, 2)   13.16    7.95   19.51  89.99 107.08  89.90 pr:    975.43, r:    1950.86
UM TTTSOLUTION  2:  52 163(sub) 243(all), oI(42, 4)    6.48    7.89   18.63  90.89  90.54  89.40 pr:    476.54, r:     953.08
UM TTTSOLUTION  3:  53 138(sub) 236(all), mI(27, 2)   19.74    7.90   18.77  90.24  92.64  90.02 pr:   1461.22, r:    2922.44
Peak table: 500(sub) 723(all)
Best cell:   136 indexed, Niggli mI(39, 2):    13.16     7.95    19.51    89.99   107.08    89.90 prim:    975.43, red:    1950.86
Make subset: 0.00020
Make T-vectors: 0.13754
Make unit cell: 0.28845
UM TTT INFO: Volume check
Primitive unit cell refinement volume check
UB fit with 284 obs out of 723 (total:723,skipped:0) (39.28%)
   UB - matrix:
      -0.002030    0.001366    0.000498   (  0.000003    0.000002    0.000001 )
      -0.000392   -0.000511    0.001727   (  0.000003    0.000002    0.000001 )
       0.002737    0.002263    0.000993   (  0.000004    0.000003    0.000002 )
   M - matrix:
       0.000012    0.000004    0.000001   (  0.000000    0.000000    0.000000 )
       0.000004    0.000007    0.000002   (  0.000000    0.000000    0.000000 )
       0.000001    0.000002    0.000004   (  0.000000    0.000000    0.000000 )
    unit cell:
        7.951(8) 10.847(10)  13.163(9)       
      110.20(7)  89.85(7)   111.76(9)  
      V = 979(1) 
UB fit with 284 obs out of 723 (total:723,skipped:0) (39.28%)
   UB - matrix:
      -0.002028    0.001361    0.000495   (  0.000003    0.000002    0.000001 )
      -0.000401   -0.000499    0.001730   (  0.000003    0.000002    0.000001 )
       0.002743    0.002257    0.000989   (  0.000004    0.000003    0.000002 )
   M - matrix:
       0.000012    0.000004    0.000001   (  0.000000    0.000000    0.000000 )
       0.000004    0.000007    0.000002   (  0.000000    0.000000    0.000000 )
       0.000001    0.000002    0.000004   (  0.000000    0.000000    0.000000 )
    unit cell:
        7.951(8) 10.847(10)  13.163(9)       
      110.20(7)  89.85(7)   111.76(9)  
      V = 979(1) 
UB fit with 284 obs out of 723 (total:723,skipped:0) (39.28%)
   UB - matrix:
      -0.002028    0.001361    0.000495   (  0.000003    0.000002    0.000001 )
      -0.000401   -0.000499    0.001730   (  0.000003    0.000002    0.000001 )
       0.002743    0.002257    0.000989   (  0.000004    0.000003    0.000002 )
   M - matrix:
       0.000012    0.000004    0.000001   (  0.000000    0.000000    0.000000 )
       0.000004    0.000007    0.000002   (  0.000000    0.000000    0.000000 )
       0.000001    0.000002    0.000004   (  0.000000    0.000000    0.000000 )
    unit cell:
        7.951(8) 10.847(10)  13.163(9)       
      110.20(7)  89.85(7)   111.76(9)  
      V = 979(1) 
UM TTT INFO: No smaller volume found
Primitive unit cell refinement
UB fit with 284 obs out of 723 (total:723,skipped:0) (39.28%)
   UB - matrix:
      -0.002028    0.001361    0.000495   (  0.000003    0.000002    0.000001 )
      -0.000401   -0.000499    0.001730   (  0.000003    0.000002    0.000001 )
       0.002743    0.002257    0.000989   (  0.000004    0.000003    0.000002 )
   M - matrix:
       0.000012    0.000004    0.000001   (  0.000000    0.000000    0.000000 )
       0.000004    0.000007    0.000002   (  0.000000    0.000000    0.000000 )
       0.000001    0.000002    0.000004   (  0.000000    0.000000    0.000000 )
    unit cell:
        7.951(8) 10.847(10)  13.163(9)       
      110.20(7)  89.85(7)   111.76(9)  
      V = 979(1) 
   No constraint
   UB - matrix:
       0.000185    0.002706    0.000680   (  0.000001    0.000003    0.000001 )
      -0.001979    0.000152   -0.000250   (  0.000001    0.000004    0.000001 )
       0.000140   -0.001610    0.001129   (  0.000002    0.000005    0.000001 )
   M - matrix:
       0.000004   -0.000000    0.000001   (  0.000000    0.000000    0.000000 )
      -0.000000    0.000010   -0.000000   (  0.000000    0.000000    0.000000 )
       0.000001   -0.000000    0.000002   (  0.000000    0.000000    0.000000 )
   Constraint
   UB - matrix:
       0.000185    0.002706    0.000680   (  0.000001    0.000003    0.000001 )
      -0.001979    0.000152   -0.000250   (  0.000001    0.000004    0.000001 )
       0.000140   -0.001610    0.001129   (  0.000002    0.000005    0.000001 )
   M - matrix:
       0.000004    0.000000    0.000001   (  0.000000    0.000000    0.000000 )
       0.000000    0.000010    0.000000   (  0.000000    0.000000    0.000000 )
       0.000001    0.000000    0.000002   (  0.000000    0.000000    0.000000 )
UB fit with 275 obs out of 723 (total:723,skipped:0) (38.04%)
    unit cell:
      13.164(8)   7.962(8) 19.56(2)       
      89.84(9)  106.92(8)  89.81(7) 
      V = 1962(3) 
    unit cell:
      13.184(7)   7.942(14) 19.590(17)       
      90.0      106.98(7)   90.0       
      V = 1962(4) 
um TTT end at 0.661464 seconds
594 peak differences on 328 frames put into peak table
UM TTT - Duisenberg-like algorithm lattice finding - Rigaku Oxford Diffraction 2004-2024 (version: 1.6)

UM TTT INFO: random number seed 1726739290!
UM TTT INFO: Expected lattice sizes: min=2.000 max=120.000
UM TTT INFO: The intermediate cell results 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) 594(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 500(sub) 594(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 500(sub) 594(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 500(sub) 594(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 594(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:   1 21(sub) 29(all), mC(28, 2)    2.47   71.52    2.61  89.76 106.77  89.41 pr:    220.66, r:     441.31
UM TTTSOLUTION  2:   2 21(sub) 27(all), aP(44, 0)   70.39   75.79   84.93 115.12 106.36  99.98 pr: 370508.80, r:  370508.80
UM TTTSOLUTION  3:   3 21(sub) 22(all), mI(43, 2)    2.02   54.06    2.06  89.34 114.72  89.78 pr:    102.18, r:     204.37
Peak table: 500(sub) 594(all)
Best cell:    21 indexed, Niggli mC(28, 2):     2.47    71.52     2.61    89.76   106.77    89.41 prim:    220.66, red:     441.31
UM TTTSOLUTION  1:   4 29(sub) 29(all), mI(37, 2)   30.11    3.84   93.19  89.03  93.27  89.72 pr:   5383.40, r:   10766.80
Peak table: 500(sub) 594(all)
Best cell:    29 indexed, Niggli mI(37, 2):    30.11     3.84    93.19    89.03    93.27    89.72 prim:   5383.40, red:   10766.80
Peak table: 500(sub) 594(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:   5 26(sub) 28(all), mI(27, 2)   26.84    2.59   43.66  90.41  93.25  90.21 pr:   1513.05, r:    3026.10
UM TTTSOLUTION  2:   6 29(sub) 28(all), aP(31, 0)   25.56   46.60   58.03  71.47  85.89  84.46 pr:  65174.85, r:   65174.85
Peak table: 500(sub) 594(all)
Best cell:    26 indexed, Niggli mI(27, 2):    26.84     2.59    43.66    90.41    93.25    90.21 prim:   1513.05, red:    3026.10
UM TTTSOLUTION  1:   7 33(sub) 34(all), aP(31, 0)   25.59   34.37   46.45  86.90  75.52  80.27 pr:  38980.96, r:   38980.96
UM TTTSOLUTION  2:   8 29(sub) 28(all), aP(31, 0)   25.56   46.60   58.03  71.47  85.89  84.46 pr:  65174.85, r:   65174.85
Peak table: 500(sub) 594(all)
Best cell:    33 indexed, Niggli aP(31, 0):    25.59    34.37    46.45    86.90    75.52    80.27 prim:  38980.96, red:   38980.96
Peak table: 500(sub) 594(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:   9 26(sub) 27(all), aP(44, 0)   29.65   52.43   59.20  90.25  92.81 103.22 pr:  89461.96, r:   89461.96
UM TTTSOLUTION  2:  10 25(sub) 27(all), mC(17, 2)  112.23   69.60  109.07  89.93 115.69  89.15 pr: 383865.03, r:  767730.06
UM TTTSOLUTION  3:  11 27(sub) 27(all), aP(31, 0)   59.62   90.54   98.27  72.24  78.81  85.79 pr: 495517.81, r:  495517.81
Peak table: 500(sub) 594(all)
Best cell:    26 indexed, Niggli aP(44, 0):    29.65    52.43    59.20    90.25    92.81   103.22 prim:  89461.96, red:   89461.96
UM TTTSOLUTION  1:  12 45(sub) 49(all), aP(44, 0)   17.25   19.59   52.98  92.32  94.84  95.36 pr:  17747.76, r:   17747.76
Peak table: 500(sub) 594(all)
Best cell:    45 indexed, Niggli aP(44, 0):    17.25    19.59    52.98    92.32    94.84    95.36 prim:  17747.76, red:   17747.76
Peak table: 500(sub) 594(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 594(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 594(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 594(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 594(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 594(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 594(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  13 30(sub) 42(all), aP(44, 0)   14.06   24.97   26.45 117.68  91.10 104.55 pr:   7860.17, r:    7860.17
Peak table: 500(sub) 594(all)
Best cell:    30 indexed, Niggli aP(44, 0):    14.06    24.97    26.45   117.68    91.10   104.55 prim:   7860.17, red:    7860.17
UM TTTSOLUTION  1:  14 30(sub) 42(all), aP(44, 0)   14.06   24.97   26.45 117.68  91.10 104.55 pr:   7860.17, r:    7860.17
Peak table: 500(sub) 594(all)
Best cell:    30 indexed, Niggli aP(44, 0):    14.06    24.97    26.45   117.68    91.10   104.55 prim:   7860.17, red:    7860.17
UM TTTSOLUTION  1:  15 36(sub) 37(all), aP(31, 0)    6.42    8.96   10.31  89.25  73.97  86.99 pr:    568.65, r:     568.65
UM TTTSOLUTION  2:  16 32(sub) 36(all), aP(31, 0)    6.43   10.26   36.40  83.93  86.82  74.11 pr:   2294.80, r:    2294.80
Peak table: 500(sub) 594(all)
Best cell:    36 indexed, Niggli aP(31, 0):     6.42     8.96    10.31    89.25    73.97    86.99 prim:    568.65, red:     568.65
UM TTTSOLUTION  1:  17 45(sub) 43(all), aP(44, 0)    6.38    8.63    9.22 107.93  92.71 111.24 pr:    442.72, r:     442.72
UM TTTSOLUTION  2:  18 36(sub) 37(all), aP(31, 0)    6.42    8.96   10.31  89.25  73.97  86.99 pr:    568.65, r:     568.65
UM TTTSOLUTION  3:  19 32(sub) 36(all), aP(31, 0)    6.43   10.26   36.40  83.93  86.82  74.11 pr:   2294.80, r:    2294.80
Peak table: 500(sub) 594(all)
Best cell:    45 indexed, Niggli aP(44, 0):     6.38     8.63     9.22   107.93    92.71   111.24 prim:    442.72, red:     442.72
UM TTTSOLUTION  1:  20 45(sub) 43(all), aP(44, 0)    6.38    8.63    9.22 107.93  92.71 111.24 pr:    442.72, r:     442.72
UM TTTSOLUTION  2:  21 36(sub) 37(all), aP(31, 0)    6.42    8.96   10.31  89.25  73.97  86.99 pr:    568.65, r:     568.65
UM TTTSOLUTION  3:  22 32(sub) 36(all), aP(31, 0)    6.43   10.26   36.40  83.93  86.82  74.11 pr:   2294.80, r:    2294.80
Peak table: 500(sub) 594(all)
Best cell:    45 indexed, Niggli aP(44, 0):     6.38     8.63     9.22   107.93    92.71   111.24 prim:    442.72, red:     442.72
UM TTTSOLUTION  1:  23 45(sub) 43(all), aP(44, 0)    6.38    8.63    9.22 107.93  92.71 111.24 pr:    442.72, r:     442.72
UM TTTSOLUTION  2:  24 36(sub) 37(all), aP(31, 0)    6.42    8.96   10.31  89.25  73.97  86.99 pr:    568.65, r:     568.65
Peak table: 500(sub) 594(all)
Best cell:    45 indexed, Niggli aP(44, 0):     6.38     8.63     9.22   107.93    92.71   111.24 prim:    442.72, red:     442.72
UM TTTSOLUTION  1:  25 45(sub) 43(all), aP(44, 0)    6.38    8.63    9.22 107.93  92.71 111.24 pr:    442.72, r:     442.72
UM TTTSOLUTION  2:  26 36(sub) 37(all), aP(31, 0)    6.42    8.96   10.31  89.25  73.97  86.99 pr:    568.65, r:     568.65
Peak table: 500(sub) 594(all)
Best cell:    45 indexed, Niggli aP(44, 0):     6.38     8.63     9.22   107.93    92.71   111.24 prim:    442.72, red:     442.72
Make subset: 0.00052
Make T-vectors: 0.35439
Make unit cell: 0.40858
UM TTT INFO: Volume check
Primitive unit cell refinement volume check
UB fit with 32 obs out of 594 (total:594,skipped:0) (5.39%)
   UB - matrix:
      -0.000144   -0.000682   -0.002861   (  0.000001    0.000003    0.000001 )
       0.004222    0.000753    0.000367   (  0.000001    0.000004    0.000001 )
      -0.000754   -0.003173   -0.000364   (  0.000002    0.000005    0.000001 )
   M - matrix:
       0.000018    0.000005    0.000002   (  0.000000    0.000000    0.000000 )
       0.000005    0.000011    0.000003   (  0.000000    0.000000    0.000000 )
       0.000002    0.000003    0.000008   (  0.000000    0.000000    0.000000 )
    unit cell:
        6.44(5)  8.54(5)   9.25(10)       
      106.2(8)  91.5(8)  110.0(7)   
      V = 455(7) 
UB fit with 32 obs out of 594 (total:594,skipped:0) (5.39%)
   UB - matrix:
      -0.000104   -0.000672   -0.002827   (  0.000029    0.000015    0.000030 )
       0.004134    0.000699    0.000280   (  0.000034    0.000018    0.000035 )
      -0.000654   -0.003141   -0.000248   (  0.000030    0.000016    0.000031 )
   M - matrix:
       0.000018    0.000005    0.000002   (  0.000000    0.000000    0.000000 )
       0.000005    0.000011    0.000003   (  0.000000    0.000000    0.000000 )
       0.000002    0.000003    0.000008   (  0.000000    0.000000    0.000000 )
    unit cell:
        6.44(5)  8.54(5)   9.25(10)       
      106.2(8)  91.5(8)  110.0(7)   
      V = 455(7) 
UB fit with 43 obs out of 594 (total:594,skipped:0) (7.24%)
   UB - matrix:
      -0.000122   -0.000678   -0.002848   (  0.000014    0.000012    0.000019 )
       0.004181    0.000704    0.000301   (  0.000016    0.000014    0.000022 )
      -0.000650   -0.003168   -0.000247   (  0.000014    0.000012    0.000019 )
   M - matrix:
       0.000018    0.000005    0.000002   (  0.000000    0.000000    0.000000 )
       0.000005    0.000011    0.000003   (  0.000000    0.000000    0.000000 )
       0.000002    0.000003    0.000008   (  0.000000    0.000000    0.000000 )
    unit cell:
        6.37(3)  8.45(3)   9.18(6)       
      106.0(5)  92.2(5)  109.7(4)  
      V = 442(4) 
UM TTT INFO: No smaller volume found
Primitive unit cell refinement
UB fit with 32 obs out of 594 (total:594,skipped:0) (5.39%)
   UB - matrix:
      -0.000104   -0.000672   -0.002827   (  0.000029    0.000015    0.000030 )
       0.004134    0.000699    0.000280   (  0.000034    0.000018    0.000035 )
      -0.000654   -0.003141   -0.000248   (  0.000030    0.000016    0.000031 )
   M - matrix:
       0.000018    0.000005    0.000002   (  0.000000    0.000000    0.000000 )
       0.000005    0.000011    0.000003   (  0.000000    0.000000    0.000000 )
       0.000002    0.000003    0.000008   (  0.000000    0.000000    0.000000 )
    unit cell:
        6.44(5)  8.54(5)   9.25(10)       
      106.2(8)  91.5(8)  110.0(7)   
      V = 455(7) 
   UB - matrix:
      -0.000122   -0.000678   -0.002848   (  0.000014    0.000012    0.000019 )
       0.004181    0.000704    0.000301   (  0.000016    0.000014    0.000022 )
      -0.000650   -0.003168   -0.000247   (  0.000014    0.000012    0.000019 )
   M - matrix:
       0.000018    0.000005    0.000002   (  0.000000    0.000000    0.000000 )
       0.000005    0.000011    0.000003   (  0.000000    0.000000    0.000000 )
       0.000002    0.000003    0.000008   (  0.000000    0.000000    0.000000 )
UB fit with 45 obs out of 594 (total:594,skipped:0) (7.58%)
    unit cell:
        6.37(3)  8.45(3)   9.18(6)       
      106.0(5)  92.2(5)  109.7(4)  
      V = 442(4) 

FINDCENTERHKLSHIFT INFO: starting x, y: 387.50, 192.50; start indexation (full peak table): 17.0%
FINDCENTERHKLSHIFT INFO: iteration 1/4, starting indexation (subset): 24.3%
FINDCENTERHKLSHIFT INFO: UB matrix indexation and refinement (delta peak table): 8.4%
FINDCENTERHKLSHIFT INFO: indexation on full set 17.6%; starting indexation 17.0%
FINDCENTERHKLSHIFT INFO: final x, y: 387.50, 192.50

   UB - matrix:
      -0.000096   -0.000688   -0.002884   (  0.000007    0.000006    0.000008 )
       0.004022    0.000638    0.000191   (  0.000007    0.000006    0.000008 )
      -0.000666   -0.003180   -0.000188   (  0.000008    0.000007    0.000010 )
   M - matrix:
       0.000017    0.000005    0.000001   (  0.000000    0.000000    0.000000 )
       0.000005    0.000011    0.000003   (  0.000000    0.000000    0.000000 )
       0.000001    0.000003    0.000008   (  0.000000    0.000000    0.000000 )
UB fit with 131 obs out of 723 (total:723,skipped:0) (18.12%)
    unit cell:
        6.574(11)  8.38(2)    9.03(2)        
      105.3(2)    90.02(19) 109.80(19) 
      V = 449(2) 
594 peak differences on 328 frames put into peak table
UM TTT - Duisenberg-like algorithm lattice finding - Rigaku Oxford Diffraction 2004-2024 (version: 1.6)

UM TTT INFO: random number seed 1726739292!
UM TTT INFO: Expected lattice sizes: min=2.000 max=120.000
UM TTT INFO: The intermediate cell results 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) 594(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 500(sub) 594(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 500(sub) 594(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
UM TTTSOLUTION  1:   1 31(sub) 31(all), aP(44, 0)    3.24    6.15    8.62 110.51  93.27  92.58 pr:    160.06, r:     160.06
UM TTTSOLUTION  2:   2 29(sub) 29(all), mC(30, 2)    7.06   92.02    3.14  89.56  97.12  89.57 pr:   1011.79, r:    2023.58
Peak table: 500(sub) 594(all)
Best cell:    31 indexed, Niggli aP(44, 0):     3.24     6.15     8.62   110.51    93.27    92.58 prim:    160.06, red:     160.06
UM TTTSOLUTION  1:   3 29(sub) 29(all), mC(30, 2)    7.06   92.02    3.14  89.56  97.12  89.57 pr:   1011.79, r:    2023.58
Peak table: 500(sub) 594(all)
Best cell:    29 indexed, Niggli mC(30, 2):     7.06    92.02     3.14    89.56    97.12    89.57 prim:   1011.79, red:    2023.58
Peak table: 500(sub) 594(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 594(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 594(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 594(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 594(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:   4 28(sub) 28(all), aP(44, 0)   19.99   23.20   65.81  93.10  90.82 108.31 pr:  28922.02, r:   28922.02
Peak table: 500(sub) 594(all)
Best cell:    28 indexed, Niggli aP(44, 0):    19.99    23.20    65.81    93.10    90.82   108.31 prim:  28922.02, red:   28922.02
UM TTTSOLUTION  1:   5 37(sub) 39(all), aP(44, 0)    3.85    5.44    6.03 108.02 102.31  90.03 pr:    117.01, r:     117.01
Peak table: 500(sub) 594(all)
Best cell:    37 indexed, Niggli aP(44, 0):     3.85     5.44     6.03   108.02   102.31    90.03 prim:    117.01, red:     117.01
UM TTTSOLUTION  1:   6 37(sub) 39(all), aP(44, 0)    3.85    5.44    6.03 108.02 102.31  90.03 pr:    117.01, r:     117.01
UM TTTSOLUTION  2:   7 31(sub) 31(all), aP(44, 0)   46.46   48.13   81.09 104.65  90.43  94.38 pr: 174867.20, r:  174867.20
Peak table: 500(sub) 594(all)
Best cell:    37 indexed, Niggli aP(44, 0):     3.85     5.44     6.03   108.02   102.31    90.03 prim:    117.01, red:     117.01
Peak table: 500(sub) 594(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:   8 33(sub) 32(all), aP(31, 0)   40.86   59.01   60.65  62.96  77.76  78.76 pr: 126474.47, r:  126474.47
Peak table: 500(sub) 594(all)
Best cell:    33 indexed, Niggli aP(31, 0):    40.86    59.01    60.65    62.96    77.76    78.76 prim: 126474.47, red:  126474.47
UM TTTSOLUTION  1:   9 33(sub) 32(all), aP(31, 0)   40.86   59.01   60.65  62.96  77.76  78.76 pr: 126474.47, r:  126474.47
Peak table: 500(sub) 594(all)
Best cell:    33 indexed, Niggli aP(31, 0):    40.86    59.01    60.65    62.96    77.76    78.76 prim: 126474.47, red:  126474.47
UM TTTSOLUTION  1:  10 33(sub) 37(all), aP(31, 0)   36.09   44.15   44.52  85.66  80.34  70.89 pr:  66059.04, r:   66059.04
UM TTTSOLUTION  2:  11 33(sub) 32(all), aP(31, 0)   40.86   59.01   60.65  62.96  77.76  78.76 pr: 126474.47, r:  126474.47
Peak table: 500(sub) 594(all)
Best cell:    33 indexed, Niggli aP(31, 0):    36.09    44.15    44.52    85.66    80.34    70.89 prim:  66059.04, red:   66059.04
UM TTTSOLUTION  1:  12 33(sub) 37(all), aP(31, 0)   36.09   44.15   44.52  85.66  80.34  70.89 pr:  66059.04, r:   66059.04
UM TTTSOLUTION  2:  13 33(sub) 32(all), aP(31, 0)   40.86   59.01   60.65  62.96  77.76  78.76 pr: 126474.47, r:  126474.47
UM TTTSOLUTION  3:  14 29(sub) 29(all), aP(31, 0)   65.53  105.43  109.53  61.69  80.42  81.55 pr: 654968.86, r:  654968.86
Peak table: 500(sub) 594(all)
Best cell:    33 indexed, Niggli aP(31, 0):    36.09    44.15    44.52    85.66    80.34    70.89 prim:  66059.04, red:   66059.04
Make subset: 0.00031
Make T-vectors: 0.25787
Make unit cell: 0.27248
UM TTT INFO: Volume check
Primitive unit cell refinement volume check
UB fit with 31 obs out of 594 (total:594,skipped:0) (5.22%)
   UB - matrix:
       0.000624    0.000144   -0.000035   (  0.000007    0.000006    0.000008 )
      -0.000263    0.000458   -0.000359   (  0.000007    0.000006    0.000008 )
      -0.000309    0.000363    0.000444   (  0.000008    0.000007    0.000010 )
   M - matrix:
       0.000001   -0.000000   -0.000000   (  0.000000    0.000000    0.000000 )
      -0.000000    0.000000   -0.000000   (  0.000000    0.000000    0.000000 )
      -0.000000   -0.000000    0.000000   (  0.000000    0.000000    0.000000 )
    unit cell:
      36.03(5) 44.12(4) 44.49(3)       
      85.71(6) 80.37(8) 70.93(9) 
      V = 65887(100) 
UB fit with 31 obs out of 594 (total:594,skipped:0) (5.22%)
   UB - matrix:
       0.000625    0.000144   -0.000035   (  0.000001    0.000000    0.000001 )
      -0.000264    0.000458   -0.000359   (  0.000001    0.000000    0.000000 )
      -0.000310    0.000364    0.000445   (  0.000001    0.000000    0.000000 )
   M - matrix:
       0.000001   -0.000000   -0.000000   (  0.000000    0.000000    0.000000 )
      -0.000000    0.000000   -0.000000   (  0.000000    0.000000    0.000000 )
      -0.000000   -0.000000    0.000000   (  0.000000    0.000000    0.000000 )
    unit cell:
      36.03(5) 44.12(4) 44.49(3)       
      85.71(6) 80.37(8) 70.93(9) 
      V = 65887(100) 
UB fit with 37 obs out of 594 (total:594,skipped:0) (6.23%)
   UB - matrix:
       0.000626    0.000144   -0.000035   (  0.000001    0.000000    0.000000 )
      -0.000264    0.000458   -0.000359   (  0.000001    0.000000    0.000000 )
      -0.000311    0.000363    0.000445   (  0.000001    0.000000    0.000000 )
   M - matrix:
       0.000001   -0.000000   -0.000000   (  0.000000    0.000000    0.000000 )
      -0.000000    0.000000   -0.000000   (  0.000000    0.000000    0.000000 )
      -0.000000   -0.000000    0.000000   (  0.000000    0.000000    0.000000 )
    unit cell:
      35.96(4) 44.12(3) 44.46(3)       
      85.65(6) 80.33(7) 70.95(8) 
      V = 65724(80) 
Primitive unit cell refinement
UB fit with 31 obs out of 594 (total:594,skipped:0) (5.22%)
   UB - matrix:
       0.000625    0.000144   -0.000035   (  0.000001    0.000000    0.000001 )
      -0.000264    0.000458   -0.000359   (  0.000001    0.000000    0.000000 )
      -0.000310    0.000364    0.000445   (  0.000001    0.000000    0.000000 )
   M - matrix:
       0.000001   -0.000000   -0.000000   (  0.000000    0.000000    0.000000 )
      -0.000000    0.000000   -0.000000   (  0.000000    0.000000    0.000000 )
      -0.000000   -0.000000    0.000000   (  0.000000    0.000000    0.000000 )
    unit cell:
      36.03(5) 44.12(4) 44.49(3)       
      85.71(6) 80.37(8) 70.93(9) 
      V = 65887(100) 
   UB - matrix:
       0.000626    0.000144   -0.000035   (  0.000001    0.000000    0.000000 )
      -0.000264    0.000458   -0.000359   (  0.000001    0.000000    0.000000 )
      -0.000311    0.000363    0.000445   (  0.000001    0.000000    0.000000 )
   M - matrix:
       0.000001   -0.000000   -0.000000   (  0.000000    0.000000    0.000000 )
      -0.000000    0.000000   -0.000000   (  0.000000    0.000000    0.000000 )
      -0.000000   -0.000000    0.000000   (  0.000000    0.000000    0.000000 )
UB fit with 35 obs out of 594 (total:594,skipped:0) (5.89%)
    unit cell:
      35.96(4) 44.12(3) 44.46(3)       
      85.65(6) 80.33(7) 70.95(8) 
      V = 65724(80) 
   UB - matrix:
       0.000628    0.000147   -0.000034   (  0.000001    0.000000    0.000000 )
      -0.000265    0.000457   -0.000358   (  0.000003    0.000001    0.000001 )
      -0.000310    0.000363    0.000444   (  0.000003    0.000001    0.000001 )
   M - matrix:
       0.000001   -0.000000   -0.000000   (  0.000000    0.000000    0.000000 )
      -0.000000    0.000000   -0.000000   (  0.000000    0.000000    0.000000 )
      -0.000000   -0.000000    0.000000   (  0.000000    0.000000    0.000000 )
UB fit with 23 obs out of 723 (total:723,skipped:0) (3.18%)
    unit cell:
      35.78(7)  44.08(9) 44.51(7)       
      85.82(16) 80.5(2)  71.3(2)  
      V = 65581(180) 
594 peak differences on 328 frames put into peak table
UM TTT - Duisenberg-like algorithm lattice finding - Rigaku Oxford Diffraction 2004-2024 (version: 1.6)

UM TTT INFO: random number seed 1726739294!
UM TTT INFO: Expected lattice sizes: min=2.000 max=120.000
UM TTT INFO: The intermediate cell results can 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 44(sub) 44(all), aP(44, 0)   39.26   63.29   76.50  94.89  91.55  94.12 pr: 188761.88, r:  188761.88
Peak table: 500(sub) 594(all)
Best cell:    44 indexed, Niggli aP(44, 0):    39.26    63.29    76.50    94.89    91.55    94.12 prim: 188761.88, red:  188761.88
UM TTTSOLUTION  1:   2 44(sub) 44(all), aP(44, 0)   39.26   63.29   76.50  94.89  91.55  94.12 pr: 188761.88, r:  188761.88
UM TTTSOLUTION  2:   3 33(sub) 32(all), aP(44, 0)   36.12   39.25   63.28  94.03  90.93 106.75 pr:  85614.36, r:   85614.36
Peak table: 500(sub) 594(all)
Best cell:    44 indexed, Niggli aP(44, 0):    39.26    63.29    76.50    94.89    91.55    94.12 prim: 188761.88, red:  188761.88
UM TTTSOLUTION  1:   4 44(sub) 44(all), aP(44, 0)   39.26   63.29   76.50  94.89  91.55  94.12 pr: 188761.88, r:  188761.88
UM TTTSOLUTION  2:   5 33(sub) 32(all), aP(44, 0)   36.12   39.25   63.28  94.03  90.93 106.75 pr:  85614.36, r:   85614.36
Peak table: 500(sub) 594(all)
Best cell:    44 indexed, Niggli aP(44, 0):    39.26    63.29    76.50    94.89    91.55    94.12 prim: 188761.88, red:  188761.88
UM TTTSOLUTION  1:   6 44(sub) 44(all), aP(44, 0)   39.26   63.29   76.50  94.89  91.55  94.12 pr: 188761.88, r:  188761.88
Peak table: 500(sub) 594(all)
Best cell:    44 indexed, Niggli aP(44, 0):    39.26    63.29    76.50    94.89    91.55    94.12 prim: 188761.88, red:  188761.88
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:   7 44(sub) 44(all), aP(44, 0)   39.26   63.29   76.50  94.89  91.55  94.12 pr: 188761.88, r:  188761.88
Peak table: 500(sub) 594(all)
Best cell:    44 indexed, Niggli aP(44, 0):    39.26    63.29    76.50    94.89    91.55    94.12 prim: 188761.88, red:  188761.88
UM TTTSOLUTION  1:   8 44(sub) 44(all), aP(44, 0)   39.26   63.29   76.50  94.89  91.55  94.12 pr: 188761.88, r:  188761.88
UM TTTSOLUTION  2:   9 31(sub) 34(all), aP(44, 0)   10.54   39.10   65.54 101.69  93.86  96.63 pr:  26148.77, r:   26148.77
Peak table: 500(sub) 594(all)
Best cell:    44 indexed, Niggli aP(44, 0):    39.26    63.29    76.50    94.89    91.55    94.12 prim: 188761.88, red:  188761.88
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  10 44(sub) 44(all), aP(44, 0)   39.26   63.29   76.50  94.89  91.55  94.12 pr: 188761.88, r:  188761.88
UM TTTSOLUTION  2:  11 32(sub) 33(all), mC(27, 2)   86.23   10.68   82.92  90.36 115.29  89.51 pr:  34512.33, r:   69024.67
UM TTTSOLUTION  3:  12 33(sub) 33(all), aP(31, 0)   10.71   14.64   39.21  81.67  84.19  87.50 pr:   6045.54, r:    6045.54
Peak table: 500(sub) 594(all)
Best cell:    44 indexed, Niggli aP(44, 0):    39.26    63.29    76.50    94.89    91.55    94.12 prim: 188761.88, red:  188761.88
UM TTTSOLUTION  1:  13 44(sub) 44(all), aP(44, 0)   39.26   63.29   76.50  94.89  91.55  94.12 pr: 188761.88, r:  188761.88
UM TTTSOLUTION  2:  14 32(sub) 33(all), mC(27, 2)   86.23   10.68   82.92  90.36 115.29  89.51 pr:  34512.33, r:   69024.67
Peak table: 500(sub) 594(all)
Best cell:    44 indexed, Niggli aP(44, 0):    39.26    63.29    76.50    94.89    91.55    94.12 prim: 188761.88, red:  188761.88
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  15 44(sub) 44(all), aP(44, 0)   39.26   63.29   76.50  94.89  91.55  94.12 pr: 188761.88, r:  188761.88
UM TTTSOLUTION  2:  16 38(sub) 37(all), aP(44, 0)   10.73   38.51   46.37 108.23  94.52  92.64 pr:  18098.59, r:   18098.59
Peak table: 500(sub) 594(all)
Best cell:    44 indexed, Niggli aP(44, 0):    39.26    63.29    76.50    94.89    91.55    94.12 prim: 188761.88, red:  188761.88
UM TTTSOLUTION  1:  17 44(sub) 44(all), aP(44, 0)   39.26   63.29   76.50  94.89  91.55  94.12 pr: 188761.88, r:  188761.88
UM TTTSOLUTION  2:  18 38(sub) 37(all), aP(44, 0)   10.73   38.51   46.37 108.23  94.52  92.64 pr:  18098.59, r:   18098.59
Peak table: 500(sub) 594(all)
Best cell:    44 indexed, Niggli aP(44, 0):    39.26    63.29    76.50    94.89    91.55    94.12 prim: 188761.88, red:  188761.88
Make subset: 0.00022
Make T-vectors: 0.08570
Make unit cell: 0.15882
UM TTT INFO: Volume check
Primitive unit cell refinement volume check
UB fit with 38 obs out of 594 (total:594,skipped:0) (6.40%)
   UB - matrix:
      -0.000402   -0.000251    0.000146   (  0.000001    0.000000    0.000000 )
       0.000422   -0.000279   -0.000029   (  0.000003    0.000001    0.000001 )
       0.000267    0.000136    0.000294   (  0.000003    0.000001    0.000001 )
   M - matrix:
       0.000000    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
    unit cell:
      39.22(2) 63.35(4) 76.48(3)       
      94.91(4) 91.55(4) 94.08(5) 
      V = 188725(180) 
UB fit with 38 obs out of 594 (total:594,skipped:0) (6.40%)
   UB - matrix:
      -0.000403   -0.000250    0.000146   (  0.000000    0.000000    0.000000 )
       0.000423   -0.000279   -0.000029   (  0.000000    0.000000    0.000000 )
       0.000267    0.000136    0.000294   (  0.000000    0.000000    0.000000 )
   M - matrix:
       0.000000    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
    unit cell:
      39.22(2) 63.35(4) 76.48(3)       
      94.91(4) 91.55(4) 94.08(5) 
      V = 188725(180) 
UB fit with 44 obs out of 594 (total:594,skipped:0) (7.41%)
   UB - matrix:
      -0.000403   -0.000250    0.000146   (  0.000000    0.000000    0.000000 )
       0.000423   -0.000279   -0.000029   (  0.000000    0.000000    0.000000 )
       0.000267    0.000136    0.000294   (  0.000000    0.000000    0.000000 )
   M - matrix:
       0.000000    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
    unit cell:
      39.22(2) 63.38(4) 76.49(3)       
      94.94(4) 91.59(4) 94.03(5) 
      V = 188841(170) 
UM TTT INFO: No smaller volume found
Primitive unit cell refinement
UB fit with 38 obs out of 594 (total:594,skipped:0) (6.40%)
   UB - matrix:
      -0.000403   -0.000250    0.000146   (  0.000000    0.000000    0.000000 )
       0.000423   -0.000279   -0.000029   (  0.000000    0.000000    0.000000 )
       0.000267    0.000136    0.000294   (  0.000000    0.000000    0.000000 )
   M - matrix:
       0.000000    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
    unit cell:
      39.22(2) 63.35(4) 76.48(3)       
      94.91(4) 91.55(4) 94.08(5) 
      V = 188725(180) 
   UB - matrix:
      -0.000403   -0.000250    0.000146   (  0.000000    0.000000    0.000000 )
       0.000423   -0.000279   -0.000029   (  0.000000    0.000000    0.000000 )
       0.000267    0.000136    0.000294   (  0.000000    0.000000    0.000000 )
   M - matrix:
       0.000000    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
UB fit with 42 obs out of 594 (total:594,skipped:0) (7.07%)
    unit cell:
      39.22(2) 63.38(4) 76.49(3)       
      94.94(4) 91.59(4) 94.03(5) 
      V = 188841(170) 
   UB - matrix:
      -0.000403   -0.000250    0.000146   (  0.000001    0.000001    0.000000 )
       0.000424   -0.000279   -0.000029   (  0.000002    0.000001    0.000001 )
       0.000266    0.000135    0.000294   (  0.000001    0.000001    0.000000 )
   M - matrix:
       0.000000    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
UB fit with 13 obs out of 723 (total:723,skipped:0) (1.80%)
    unit cell:
      39.18(8)  63.40(14) 76.52(11)       
      94.92(15) 91.61(14) 93.99(18) 
      V = 188794(600) 
594 peak differences on 328 frames put into peak table
UM TTT - Duisenberg-like algorithm lattice finding - Rigaku Oxford Diffraction 2004-2024 (version: 1.6)

UM TTT INFO: random number seed 1726739295!
UM TTT INFO: Expected lattice sizes: min=2.000 max=120.000
UM TTT INFO: The intermediate cell results 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) 594(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
UM TTTSOLUTION  1:   1 30(sub) 30(all), aP(44, 0)   21.17   99.89  101.99 109.77  91.92  90.88 pr: 202790.51, r:  202790.51
Peak table: 500(sub) 594(all)
Best cell:    30 indexed, Niggli aP(44, 0):    21.17    99.89   101.99   109.77    91.92    90.88 prim: 202790.51, red:  202790.51
UM TTTSOLUTION  1:   2 30(sub) 30(all), aP(44, 0)   21.17   99.89  101.99 109.77  91.92  90.88 pr: 202790.51, r:  202790.51
Peak table: 500(sub) 594(all)
Best cell:    30 indexed, Niggli aP(44, 0):    21.17    99.89   101.99   109.77    91.92    90.88 prim: 202790.51, red:  202790.51
Peak table: 500(sub) 594(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
UM TTTSOLUTION  1:   3 30(sub) 33(all), aP(44, 0)   54.75   66.65   74.69 111.79  95.47 112.80 pr: 223981.48, r:  223981.48
UM TTTSOLUTION  2:   4 32(sub) 31(all), aP(44, 0)    3.34    7.77   46.29  91.55  91.30 101.05 pr:   1177.46, r:    1177.46
Peak table: 500(sub) 594(all)
Best cell:    30 indexed, Niggli aP(44, 0):    54.75    66.65    74.69   111.79    95.47   112.80 prim: 223981.48, red:  223981.48
UM TTTSOLUTION  1:   5 32(sub) 31(all), aP(44, 0)    3.34    7.77   46.29  91.55  91.30 101.05 pr:   1177.46, r:    1177.46
Peak table: 500(sub) 594(all)
Best cell:    32 indexed, Niggli aP(44, 0):     3.34     7.77    46.29    91.55    91.30   101.05 prim:   1177.46, red:    1177.46
Peak table: 500(sub) 594(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 500(sub) 594(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 594(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:   6 26(sub) 33(all), aP(31, 0)   15.52   18.58   27.91  78.33  87.86  67.96 pr:   7300.31, r:    7300.31
UM TTTSOLUTION  2:   7 27(sub) 27(all), aP(31, 0)    2.94   14.53   20.43  82.76  89.53  86.46 pr:    865.57, r:     865.57
UM TTTSOLUTION  3:   8 24(sub) 25(all), aP(31, 0)   16.75   18.55   21.11  75.64  78.97  85.09 pr:   6229.14, r:    6229.14
UM TTTSOLUTION  4:   9 22(sub) 23(all), oF(16, 5)    5.76    5.92   40.23  89.62  90.40  89.41 pr:    342.74, r:    1370.96
UM TTTSOLUTION  5:  10 22(sub) 23(all), aP(44, 0)   21.23   23.88   34.22  94.14 102.20  96.41 pr:  16763.92, r:   16763.92
UM TTTSOLUTION  6:  11 23(sub) 22(all), aP(31, 0)   24.60   32.27   40.19  69.13  81.89  71.23 pr:  28206.39, r:   28206.39
Peak table: 500(sub) 594(all)
Best cell:    26 indexed, Niggli aP(31, 0):    15.52    18.58    27.91    78.33    87.86    67.96 prim:   7300.31, red:    7300.31
UM TTTSOLUTION  1:  12 26(sub) 33(all), aP(31, 0)   15.52   18.58   27.91  78.33  87.86  67.96 pr:   7300.31, r:    7300.31
UM TTTSOLUTION  2:  13 26(sub) 30(all), aP(44, 0)   31.18   51.28   70.00 105.58  93.26  90.52 pr: 107597.80, r:  107597.80
UM TTTSOLUTION  3:  14 27(sub) 27(all), aP(31, 0)    2.94   14.53   20.43  82.76  89.53  86.46 pr:    865.57, r:     865.57
UM TTTSOLUTION  4:  15 27(sub) 26(all), aP(31, 0)   21.25   34.11   42.58  81.87  85.48  77.82 pr:  29825.03, r:   29825.03
Peak table: 500(sub) 594(all)
Best cell:    26 indexed, Niggli aP(31, 0):    15.52    18.58    27.91    78.33    87.86    67.96 prim:   7300.31, red:    7300.31
UM TTTSOLUTION  1:  16 26(sub) 33(all), aP(31, 0)   15.52   18.58   27.91  78.33  87.86  67.96 pr:   7300.31, r:    7300.31
UM TTTSOLUTION  2:  17 26(sub) 30(all), aP(44, 0)   31.18   51.28   70.00 105.58  93.26  90.52 pr: 107597.80, r:  107597.80
UM TTTSOLUTION  3:  18 27(sub) 27(all), aP(31, 0)    2.94   14.53   20.43  82.76  89.53  86.46 pr:    865.57, r:     865.57
UM TTTSOLUTION  4:  19 27(sub) 27(all), aP(44, 0)    4.81   19.65   35.75  96.74  92.92  93.79 pr:   3340.56, r:    3340.56
UM TTTSOLUTION  5:  20 27(sub) 26(all), aP(31, 0)   21.25   34.11   42.58  81.87  85.48  77.82 pr:  29825.03, r:   29825.03
Peak table: 500(sub) 594(all)
Best cell:    26 indexed, Niggli aP(31, 0):    15.52    18.58    27.91    78.33    87.86    67.96 prim:   7300.31, red:    7300.31
UM TTTSOLUTION  1:  21 26(sub) 33(all), aP(31, 0)   15.52   18.58   27.91  78.33  87.86  67.96 pr:   7300.31, r:    7300.31
UM TTTSOLUTION  2:  22 26(sub) 30(all), aP(44, 0)   31.18   51.28   70.00 105.58  93.26  90.52 pr: 107597.80, r:  107597.80
UM TTTSOLUTION  3:  23 27(sub) 27(all), aP(31, 0)    2.94   14.53   20.43  82.76  89.53  86.46 pr:    865.57, r:     865.57
UM TTTSOLUTION  4:  24 27(sub) 27(all), aP(44, 0)    4.81   19.65   35.75  96.74  92.92  93.79 pr:   3340.56, r:    3340.56
UM TTTSOLUTION  5:  25 27(sub) 26(all), aP(31, 0)   21.25   34.11   42.58  81.87  85.48  77.82 pr:  29825.03, r:   29825.03
Peak table: 500(sub) 594(all)
Best cell:    26 indexed, Niggli aP(31, 0):    15.52    18.58    27.91    78.33    87.86    67.96 prim:   7300.31, red:    7300.31
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 594(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 594(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 594(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 594(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 594(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 594(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 594(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 594(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 594(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 594(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  26 26(sub) 25(all), aP(31, 0)   20.62   25.46   27.20  75.37  73.72  87.53 pr:  13257.46, r:   13257.46
Peak table: 500(sub) 594(all)
Best cell:    26 indexed, Niggli aP(31, 0):    20.62    25.46    27.20    75.37    73.72    87.53 prim:  13257.46, red:   13257.46
Peak table: 500(sub) 594(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  27 33(sub) 37(all), aP(31, 0)   53.89   63.77   75.03  72.39  73.57  81.17 pr: 235066.77, r:  235066.77
Peak table: 500(sub) 594(all)
Best cell:    33 indexed, Niggli aP(31, 0):    53.89    63.77    75.03    72.39    73.57    81.17 prim: 235066.77, red:  235066.77
UM TTTSOLUTION  1:  28 33(sub) 37(all), aP(31, 0)   53.89   63.77   75.03  72.39  73.57  81.17 pr: 235066.77, r:  235066.77
Peak table: 500(sub) 594(all)
Best cell:    33 indexed, Niggli aP(31, 0):    53.89    63.77    75.03    72.39    73.57    81.17 prim: 235066.77, red:  235066.77
UM TTTSOLUTION  1:  29 33(sub) 37(all), aP(31, 0)   53.89   63.77   75.03  72.39  73.57  81.17 pr: 235066.77, r:  235066.77
UM TTTSOLUTION  2:  30 32(sub) 33(all), aP(44, 0)   27.36   44.57   53.90  94.77  97.58  94.00 pr:  64701.93, r:   64701.93
Peak table: 500(sub) 594(all)
Best cell:    33 indexed, Niggli aP(31, 0):    53.89    63.77    75.03    72.39    73.57    81.17 prim: 235066.77, red:  235066.77
UM TTTSOLUTION  1:  31 33(sub) 37(all), aP(31, 0)   53.89   63.77   75.03  72.39  73.57  81.17 pr: 235066.77, r:  235066.77
UM TTTSOLUTION  2:  32 32(sub) 33(all), aP(44, 0)   27.36   44.57   53.90  94.77  97.58  94.00 pr:  64701.93, r:   64701.93
Peak table: 500(sub) 594(all)
Best cell:    33 indexed, Niggli aP(31, 0):    53.89    63.77    75.03    72.39    73.57    81.17 prim: 235066.77, red:  235066.77
Make subset: 0.00071
Make T-vectors: 0.38578
Make unit cell: 0.44705
UM TTT INFO: Volume check
Primitive unit cell refinement volume check
UB fit with 36 obs out of 594 (total:594,skipped:0) (6.06%)
   UB - matrix:
       0.000134   -0.000102   -0.000313   (  0.000001    0.000001    0.000000 )
      -0.000042    0.000400   -0.000181   (  0.000002    0.000001    0.000001 )
       0.000466    0.000033   -0.000021   (  0.000001    0.000001    0.000000 )
   M - matrix:
       0.000000   -0.000000   -0.000000   (  0.000000    0.000000    0.000000 )
      -0.000000    0.000000   -0.000000   (  0.000000    0.000000    0.000000 )
      -0.000000   -0.000000    0.000000   (  0.000000    0.000000    0.000000 )
    unit cell:
      53.85(3) 63.77(4) 75.17(5)       
      72.30(6) 73.64(5) 81.19(5) 
      V = 235314(200) 
UB fit with 36 obs out of 594 (total:594,skipped:0) (6.06%)
   UB - matrix:
       0.000134   -0.000102   -0.000313   (  0.000000    0.000000    0.000000 )
      -0.000042    0.000400   -0.000181   (  0.000000    0.000000    0.000000 )
       0.000467    0.000033   -0.000021   (  0.000000    0.000000    0.000000 )
   M - matrix:
       0.000000   -0.000000   -0.000000   (  0.000000    0.000000    0.000000 )
      -0.000000    0.000000   -0.000000   (  0.000000    0.000000    0.000000 )
      -0.000000   -0.000000    0.000000   (  0.000000    0.000000    0.000000 )
    unit cell:
      53.85(3) 63.77(4) 75.17(5)       
      72.30(6) 73.64(5) 81.19(5) 
      V = 235314(200) 
UB fit with 37 obs out of 594 (total:594,skipped:0) (6.23%)
   UB - matrix:
       0.000134   -0.000102   -0.000313   (  0.000000    0.000000    0.000000 )
      -0.000042    0.000400   -0.000181   (  0.000000    0.000000    0.000000 )
       0.000467    0.000033   -0.000021   (  0.000000    0.000000    0.000000 )
   M - matrix:
       0.000000   -0.000000   -0.000000   (  0.000000    0.000000    0.000000 )
      -0.000000    0.000000   -0.000000   (  0.000000    0.000000    0.000000 )
      -0.000000   -0.000000    0.000000   (  0.000000    0.000000    0.000000 )
    unit cell:
      53.79(2) 63.73(3) 75.18(4)       
      72.33(4) 73.69(4) 81.24(4) 
      V = 235054(190) 
Primitive unit cell refinement
UB fit with 36 obs out of 594 (total:594,skipped:0) (6.06%)
   UB - matrix:
       0.000134   -0.000102   -0.000313   (  0.000000    0.000000    0.000000 )
      -0.000042    0.000400   -0.000181   (  0.000000    0.000000    0.000000 )
       0.000467    0.000033   -0.000021   (  0.000000    0.000000    0.000000 )
   M - matrix:
       0.000000   -0.000000   -0.000000   (  0.000000    0.000000    0.000000 )
      -0.000000    0.000000   -0.000000   (  0.000000    0.000000    0.000000 )
      -0.000000   -0.000000    0.000000   (  0.000000    0.000000    0.000000 )
    unit cell:
      53.85(3) 63.77(4) 75.17(5)       
      72.30(6) 73.64(5) 81.19(5) 
      V = 235314(200) 
   UB - matrix:
       0.000134   -0.000102   -0.000313   (  0.000000    0.000000    0.000000 )
      -0.000042    0.000400   -0.000181   (  0.000000    0.000000    0.000000 )
       0.000467    0.000033   -0.000021   (  0.000000    0.000000    0.000000 )
   M - matrix:
       0.000000   -0.000000   -0.000000   (  0.000000    0.000000    0.000000 )
      -0.000000    0.000000   -0.000000   (  0.000000    0.000000    0.000000 )
      -0.000000   -0.000000    0.000000   (  0.000000    0.000000    0.000000 )
UB fit with 38 obs out of 594 (total:594,skipped:0) (6.40%)
    unit cell:
      53.79(2) 63.73(3) 75.18(4)       
      72.33(4) 73.69(4) 81.24(4) 
      V = 235054(190) 
   UB - matrix:
       0.000134   -0.000102   -0.000313   (  0.000000    0.000001    0.000001 )
      -0.000042    0.000401   -0.000181   (  0.000000    0.000001    0.000001 )
       0.000468    0.000033   -0.000021   (  0.000000    0.000001    0.000001 )
   M - matrix:
       0.000000   -0.000000   -0.000000   (  0.000000    0.000000    0.000000 )
      -0.000000    0.000000   -0.000000   (  0.000000    0.000000    0.000000 )
      -0.000000   -0.000000    0.000000   (  0.000000    0.000000    0.000000 )
UB fit with 13 obs out of 723 (total:723,skipped:0) (1.80%)
    unit cell:
      53.74(6)  63.65(9)  75.24(13)       
      72.24(14) 73.60(13) 81.21(11) 
      V = 234495(500) 
WD P/CAL INFO: D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7296\exp_7296_cracker.par written
 
Instrument model: dd: 647.00, x0: 387.50, y0: 192.50, 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-53-5NH295CH3\exp_7296\exp_7296.CAP_shape' to 'D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7296\bup\exp_7296_Thu-Sep-19-11-48-18-2024.CAP_shape')
Writing tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7296\exp_7296_peakhunt"
594 peak differences on 328 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 1726739300!
UM TTT INFO: Expected lattice sizes: min=2.000 max=120.000
UM TTT INFO: The intermediate cell results can 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 59(sub) 148(all), aP(31, 0)    6.73    6.98    7.83  82.68  88.27  75.00 pr:    352.19, r:     352.19
UM TTTSOLUTION  2:   2 61(sub) 127(all), aP(31, 0)    5.71    6.63    7.81  88.65  73.40  70.29 pr:    265.61, r:     265.61
UM TTTSOLUTION  3:   3 66(sub) 123(all), aP(44, 0)    3.46    5.52    5.62 111.28 107.25  91.44 pr:     94.50, r:      94.50
UM TTTSOLUTION  4:   4 52(sub) 101(all), aP(44, 0)    4.08    5.39    6.79  95.79  95.83 110.70 pr:    137.37, r:     137.37
UM TTTSOLUTION  5:   5 65(sub) 100(all), aP(44, 0)    5.72    5.94    7.02 101.23 104.58 103.89 pr:    215.57, r:     215.57
UM TTTSOLUTION  6:   6 60(sub) 99(all), aP(44, 0)    3.54    3.96    5.32 106.03  98.87 106.41 pr:     66.55, r:      66.55
UM TTTSOLUTION  7:   7 52(sub) 99(all), aP(44, 0)    5.58    5.92    6.84 100.34 102.60 106.66 pr:    203.87, r:     203.87
Peak table: 500(sub) 723(all)
Best cell:    59 indexed, Niggli aP(31, 0):     6.73     6.98     7.83    82.68    88.27    75.00 prim:    352.19, red:     352.19
UM TTTSOLUTION  1:   8 65(sub) 141(all), aP(44, 0)    6.63    6.84    7.97  97.33  90.38 102.78 pr:    349.38, r:     349.38
UM TTTSOLUTION  2:   9 61(sub) 127(all), aP(31, 0)    5.71    6.63    7.81  88.65  73.40  70.29 pr:    265.61, r:     265.61
UM TTTSOLUTION  3:  10 66(sub) 123(all), aP(44, 0)    3.46    5.52    5.62 111.28 107.25  91.44 pr:     94.50, r:      94.50
UM TTTSOLUTION  4:  11 52(sub) 101(all), aP(44, 0)    3.23    4.94    5.25 103.36 101.73  95.52 pr:     78.86, r:      78.86
UM TTTSOLUTION  5:  12 52(sub) 101(all), aP(44, 0)    4.08    5.39    6.79  95.79  95.83 110.70 pr:    137.37, r:     137.37
UM TTTSOLUTION  6:  13 65(sub) 100(all), aP(44, 0)    5.72    5.94    7.02 101.23 104.58 103.89 pr:    215.57, r:     215.57
UM TTTSOLUTION  7:  14 60(sub) 99(all), aP(44, 0)    3.54    3.96    5.32 106.03  98.87 106.41 pr:     66.55, r:      66.55
Peak table: 500(sub) 723(all)
Best cell:    65 indexed, Niggli aP(44, 0):     6.63     6.84     7.97    97.33    90.38   102.78 prim:    349.38, red:     349.38
UM TTTSOLUTION  1:  15 65(sub) 141(all), aP(44, 0)    6.63    6.84    7.97  97.33  90.38 102.78 pr:    349.38, r:     349.38
UM TTTSOLUTION  2:  16 61(sub) 127(all), aP(31, 0)    5.71    6.63    7.81  88.65  73.40  70.29 pr:    265.61, r:     265.61
UM TTTSOLUTION  3:  17 55(sub) 125(all), aP(31, 0)    6.70    7.43    8.03  78.15  89.78  80.97 pr:    386.10, r:     386.10
UM TTTSOLUTION  4:  18 66(sub) 123(all), aP(44, 0)    3.46    5.52    5.62 111.28 107.25  91.44 pr:     94.50, r:      94.50
UM TTTSOLUTION  5:  19 66(sub) 122(all), aP(31, 0)    3.21    5.40    5.44  69.82  74.60  89.72 pr:     84.94, r:      84.94
UM TTTSOLUTION  6:  20 52(sub) 101(all), aP(44, 0)    4.08    5.39    6.79  95.79  95.83 110.70 pr:    137.37, r:     137.37
UM TTTSOLUTION  7:  21 65(sub) 100(all), aP(44, 0)    5.72    5.94    7.02 101.23 104.58 103.89 pr:    215.57, r:     215.57
Peak table: 500(sub) 723(all)
Best cell:    65 indexed, Niggli aP(44, 0):     6.63     6.84     7.97    97.33    90.38   102.78 prim:    349.38, red:     349.38
UM TTTSOLUTION  1:  22 117(sub) 288(all), aP(31, 0)   10.40   10.42   10.52  83.00  62.00  78.44 pr:    985.96, r:     985.96
UM TTTSOLUTION  2:  23 118(sub) 241(all), mI(41, 2)    6.62    7.90   18.56  89.33  93.04  89.20 pr:    484.69, r:     969.38
Peak table: 500(sub) 723(all)
Best cell:   117 indexed, Niggli aP(31, 0):    10.40    10.42    10.52    83.00    62.00    78.44 prim:    985.96, red:     985.96
UM TTTSOLUTION  1:  24 117(sub) 288(all), aP(31, 0)   10.40   10.42   10.52  83.00  62.00  78.44 pr:    985.96, r:     985.96
UM TTTSOLUTION  2:  25 118(sub) 241(all), mI(41, 2)    6.62    7.90   18.56  89.33  93.04  89.20 pr:    484.69, r:     969.38
Peak table: 500(sub) 723(all)
Best cell:   117 indexed, Niggli aP(31, 0):    10.40    10.42    10.52    83.00    62.00    78.44 prim:    985.96, red:     985.96
UM TTTSOLUTION  1:  26 125(sub) 267(all), mP(33, 1)    6.59    7.93   18.73  90.21  92.73  90.30 pr:    977.58, r:     977.58
UM TTTSOLUTION  2:  27 118(sub) 241(all), mI(41, 2)    6.62    7.90   18.56  89.33  93.04  89.20 pr:    484.69, r:     969.38
Peak table: 500(sub) 723(all)
Best cell:   125 indexed, Niggli mP(33, 1):     6.59     7.93    18.73    90.21    92.73    90.30 prim:    977.58, red:     977.58
UM TTTSOLUTION  1:  28 125(sub) 267(all), mP(33, 1)    6.59    7.93   18.73  90.21  92.73  90.30 pr:    977.58, r:     977.58
UM TTTSOLUTION  2:  29 118(sub) 241(all), mI(41, 2)    6.62    7.90   18.56  89.33  93.04  89.20 pr:    484.69, r:     969.38
Peak table: 500(sub) 723(all)
Best cell:   125 indexed, Niggli mP(33, 1):     6.59     7.93    18.73    90.21    92.73    90.30 prim:    977.58, red:     977.58
UM TTTSOLUTION  1:  30 125(sub) 267(all), mP(33, 1)    6.59    7.93   18.73  90.21  92.73  90.30 pr:    977.58, r:     977.58
UM TTTSOLUTION  2:  31 118(sub) 241(all), mI(41, 2)    6.62    7.90   18.56  89.33  93.04  89.20 pr:    484.69, r:     969.38
Peak table: 500(sub) 723(all)
Best cell:   125 indexed, Niggli mP(33, 1):     6.59     7.93    18.73    90.21    92.73    90.30 prim:    977.58, red:     977.58
UM TTTSOLUTION  1:  32 125(sub) 267(all), mP(33, 1)    6.59    7.93   18.73  90.21  92.73  90.30 pr:    977.58, r:     977.58
UM TTTSOLUTION  2:  33 118(sub) 241(all), mI(41, 2)    6.62    7.90   18.56  89.33  93.04  89.20 pr:    484.69, r:     969.38
Peak table: 500(sub) 723(all)
Best cell:   125 indexed, Niggli mP(33, 1):     6.59     7.93    18.73    90.21    92.73    90.30 prim:    977.58, red:     977.58
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  34 125(sub) 267(all), mP(33, 1)    6.59    7.93   18.73  90.21  92.73  90.30 pr:    977.58, r:     977.58
UM TTTSOLUTION  2:  35 117(sub) 244(all), mC(14, 2)   13.16   15.90   18.69  90.13  92.65  89.95 pr:   1952.94, r:    3905.89
UM TTTSOLUTION  3:  36 153(sub) 229(all), mI(41, 2)    6.61    7.99   18.53  89.72  92.38  90.55 pr:    488.59, r:     977.18
Peak table: 500(sub) 723(all)
Best cell:   125 indexed, Niggli mP(33, 1):     6.59     7.93    18.73    90.21    92.73    90.30 prim:    977.58, red:     977.58
UM TTTSOLUTION  1:  37 125(sub) 267(all), mP(33, 1)    6.59    7.93   18.73  90.21  92.73  90.30 pr:    977.58, r:     977.58
UM TTTSOLUTION  2:  38 117(sub) 244(all), mC(14, 2)   13.16   15.90   18.69  90.13  92.65  89.95 pr:   1952.94, r:    3905.89
UM TTTSOLUTION  3:  39 153(sub) 229(all), mI(41, 2)    6.61    7.99   18.53  89.72  92.38  90.55 pr:    488.59, r:     977.18
Peak table: 500(sub) 723(all)
Best cell:   125 indexed, Niggli mP(33, 1):     6.59     7.93    18.73    90.21    92.73    90.30 prim:    977.58, red:     977.58
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  40 125(sub) 267(all), mP(33, 1)    6.59    7.93   18.73  90.21  92.73  90.30 pr:    977.58, r:     977.58
UM TTTSOLUTION  2:  41 117(sub) 244(all), mC(14, 2)   13.16   15.90   18.69  90.13  92.65  89.95 pr:   1952.94, r:    3905.89
UM TTTSOLUTION  3:  42 153(sub) 229(all), mI(41, 2)    6.61    7.99   18.53  89.72  92.38  90.55 pr:    488.59, r:     977.18
Peak table: 500(sub) 723(all)
Best cell:   125 indexed, Niggli mP(33, 1):     6.59     7.93    18.73    90.21    92.73    90.30 prim:    977.58, red:     977.58
UM TTTSOLUTION  1:  43 125(sub) 267(all), mP(33, 1)    6.59    7.93   18.73  90.21  92.73  90.30 pr:    977.58, r:     977.58
UM TTTSOLUTION  2:  44 117(sub) 244(all), mC(14, 2)   13.16   15.90   18.69  90.13  92.65  89.95 pr:   1952.94, r:    3905.89
UM TTTSOLUTION  3:  45 153(sub) 229(all), mI(41, 2)    6.61    7.99   18.53  89.72  92.38  90.55 pr:    488.59, r:     977.18
Peak table: 500(sub) 723(all)
Best cell:   125 indexed, Niggli mP(33, 1):     6.59     7.93    18.73    90.21    92.73    90.30 prim:    977.58, red:     977.58
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  46 125(sub) 267(all), mP(33, 1)    6.59    7.93   18.73  90.21  92.73  90.30 pr:    977.58, r:     977.58
UM TTTSOLUTION  2:  47 117(sub) 244(all), mC(14, 2)   13.16   15.90   18.69  90.13  92.65  89.95 pr:   1952.94, r:    3905.89
UM TTTSOLUTION  3:  48 113(sub) 240(all), mI(27, 2)   19.76    7.96   18.73  90.05  92.78  89.96 pr:   1470.59, r:    2941.17
UM TTTSOLUTION  4:  49 153(sub) 229(all), mI(41, 2)    6.61    7.99   18.53  89.72  92.38  90.55 pr:    488.59, r:     977.18
Peak table: 500(sub) 723(all)
Best cell:   125 indexed, Niggli mP(33, 1):     6.59     7.93    18.73    90.21    92.73    90.30 prim:    977.58, red:     977.58
UM TTTSOLUTION  1:  50 125(sub) 267(all), mP(33, 1)    6.59    7.93   18.73  90.21  92.73  90.30 pr:    977.58, r:     977.58
UM TTTSOLUTION  2:  51 117(sub) 244(all), mC(14, 2)   13.16   15.90   18.69  90.13  92.65  89.95 pr:   1952.94, r:    3905.89
UM TTTSOLUTION  3:  52 113(sub) 240(all), mI(27, 2)   19.76    7.96   18.73  90.05  92.78  89.96 pr:   1470.59, r:    2941.17
UM TTTSOLUTION  4:  53 153(sub) 229(all), mI(41, 2)    6.61    7.99   18.53  89.72  92.38  90.55 pr:    488.59, r:     977.18
Peak table: 500(sub) 723(all)
Best cell:   125 indexed, Niggli mP(33, 1):     6.59     7.93    18.73    90.21    92.73    90.30 prim:    977.58, red:     977.58
Make subset: 0.00020
Make T-vectors: 0.09670
Make unit cell: 0.22056
UM TTT INFO: Volume check
Primitive unit cell refinement volume check
   UB - matrix:
      -0.000300   -0.002728   -0.000690   (  0.000006    0.000006    0.000002 )
      -0.003703   -0.000163    0.000250   (  0.000008    0.000008    0.000003 )
      -0.000849    0.001616   -0.001124   (  0.000007    0.000007    0.000002 )
   M - matrix:
       0.000015    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000010    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000002   (  0.000000    0.000000    0.000000 )
    unit cell:
       6.594(14)  7.907(14) 18.72(3)        
      90.35(15)  92.66(17)  90.21(17) 
      V = 975(3) 
   UB - matrix:
      -0.000297   -0.002730   -0.000692   (  0.000006    0.000006    0.000002 )
      -0.003702   -0.000164    0.000250   (  0.000008    0.000008    0.000003 )
      -0.000850    0.001619   -0.001123   (  0.000007    0.000007    0.000002 )
   M - matrix:
       0.000015    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000010    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000002   (  0.000000    0.000000    0.000000 )
    unit cell:
       6.595(14)  7.899(14) 18.72(3)        
      90.37(15)  92.64(17)  90.19(17) 
      V = 974(3) 
   UB - matrix:
      -0.000297   -0.002730   -0.000692   (  0.000006    0.000006    0.000002 )
      -0.003702   -0.000165    0.000250   (  0.000009    0.000009    0.000003 )
      -0.000851    0.001622   -0.001122   (  0.000007    0.000007    0.000002 )
   M - matrix:
       0.000015    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000010    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000002   (  0.000000    0.000000    0.000000 )
    unit cell:
       6.595(15)  7.894(15) 18.72(4)        
      90.38(16)  92.64(17)  90.18(17) 
      V = 974(3) 
UM TTT INFO: No smaller volume found
Primitive unit cell refinement
UB fit with 267 obs out of 723 (total:723,skipped:0) (36.93%)
   UB - matrix:
      -0.000309   -0.002708   -0.000680   (  0.000002    0.000003    0.000001 )
      -0.003709   -0.000150    0.000251   (  0.000002    0.000004    0.000001 )
      -0.000849    0.001606   -0.001130   (  0.000003    0.000005    0.000001 )
   M - matrix:
       0.000015    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000010   -0.000000   (  0.000000    0.000000    0.000000 )
       0.000000   -0.000000    0.000002   (  0.000000    0.000000    0.000000 )
    unit cell:
       6.583(4)  7.964(8) 18.72(2)       
      89.85(9)  92.68(7)  90.15(7) 
      V = 980(2) 
   No constraint
   UB - matrix:
      -0.000310   -0.002707   -0.000680   (  0.000002    0.000003    0.000001 )
      -0.003708   -0.000151    0.000251   (  0.000002    0.000004    0.000001 )
      -0.000849    0.001607   -0.001130   (  0.000003    0.000005    0.000001 )
   M - matrix:
       0.000015    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000010   -0.000000   (  0.000000    0.000000    0.000000 )
       0.000000   -0.000000    0.000002   (  0.000000    0.000000    0.000000 )
   Constraint
   UB - matrix:
      -0.000310   -0.002707   -0.000680   (  0.000002    0.000003    0.000001 )
      -0.003708   -0.000151    0.000251   (  0.000002    0.000004    0.000001 )
      -0.000849    0.001607   -0.001130   (  0.000003    0.000005    0.000001 )
   M - matrix:
       0.000015    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000010    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000002   (  0.000000    0.000000    0.000000 )
UB fit with 267 obs out of 723 (total:723,skipped:0) (36.93%)
    unit cell:
       6.583(4)  7.964(8) 18.72(2)       
      89.83(9)  92.69(7)  90.16(7) 
      V = 980(2) 
    unit cell:
       6.592(3)  7.942(15) 18.746(15)       
      90.0      92.64(5)   90.0       
      V = 980(2) 
um TTT end at 0.495341 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 1726739304!
UM TTT INFO: Expected lattice sizes: min=2.000 max=120.000
UM TTT INFO: The intermediate cell results can 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:   1 120(sub) 290(all), aP(31, 0)    6.62    8.10   10.61  69.47  75.78  89.25 pr:    514.51, r:     514.51
UM TTTSOLUTION  2:   2 167(sub) 269(all), mI(39, 2)   13.15    7.97   19.61  89.99 107.12  89.90 pr:    982.91, r:    1965.83
UM TTTSOLUTION  3:   3 123(sub) 255(all), aP(31, 0)   10.77   13.86   27.23  85.50  80.73  76.15 pr:   3893.49, r:    3893.49
UM TTTSOLUTION  4:   4 136(sub) 227(all), mC(29, 2)   10.33   18.88   15.40  89.93  98.51  89.42 pr:   1485.03, r:    2970.06
UM TTTSOLUTION  5:   5 133(sub) 211(all), aP(44, 0)   10.78   13.14   37.20  95.46  96.22 109.63 pr:   4885.36, r:    4885.36
UM TTTSOLUTION  6:   6 147(sub) 193(all), mI(41, 2)    6.59    7.98   19.24  89.02  93.34  90.56 pr:    504.75, r:    1009.50
Peak table: 500(sub) 723(all)
Best cell:   120 indexed, Niggli aP(31, 0):     6.62     8.10    10.61    69.47    75.78    89.25 prim:    514.51, red:     514.51
UM TTTSOLUTION  1:   7 143(sub) 286(all), aP(31, 0)   10.90   13.16   15.66  76.01  71.09  70.05 pr:   1975.78, r:    1975.78
UM TTTSOLUTION  2:   8 167(sub) 269(all), mI(39, 2)   13.15    7.97   19.61  89.99 107.12  89.90 pr:    982.91, r:    1965.83
UM TTTSOLUTION  3:   9 123(sub) 255(all), aP(31, 0)   10.77   13.86   27.23  85.50  80.73  76.15 pr:   3893.49, r:    3893.49
UM TTTSOLUTION  4:  10 136(sub) 227(all), mC(29, 2)   10.33   18.88   15.40  89.93  98.51  89.42 pr:   1485.03, r:    2970.06
UM TTTSOLUTION  5:  11 133(sub) 211(all), aP(44, 0)   10.78   13.14   37.20  95.46  96.22 109.63 pr:   4885.36, r:    4885.36
UM TTTSOLUTION  6:  12 152(sub) 206(all), oI(42, 4)    6.52    7.94   18.44  90.48  90.96  89.68 pr:    477.38, r:     954.77
UM TTTSOLUTION  7:  13 147(sub) 193(all), mI(41, 2)    6.59    7.98   19.24  89.02  93.34  90.56 pr:    504.75, r:    1009.50
Peak table: 500(sub) 723(all)
Best cell:   143 indexed, Niggli aP(31, 0):    10.90    13.16    15.66    76.01    71.09    70.05 prim:   1975.78, red:    1975.78
UM TTTSOLUTION  1:  14 143(sub) 286(all), aP(31, 0)   10.90   13.16   15.66  76.01  71.09  70.05 pr:   1975.78, r:    1975.78
UM TTTSOLUTION  2:  15 167(sub) 269(all), mI(39, 2)   13.15    7.97   19.61  89.99 107.12  89.90 pr:    982.91, r:    1965.83
UM TTTSOLUTION  3:  16 123(sub) 255(all), aP(31, 0)   10.77   13.86   27.23  85.50  80.73  76.15 pr:   3893.49, r:    3893.49
UM TTTSOLUTION  4:  17 136(sub) 227(all), mC(29, 2)   10.33   18.88   15.40  89.93  98.51  89.42 pr:   1485.03, r:    2970.06
UM TTTSOLUTION  5:  18 133(sub) 211(all), aP(44, 0)   10.78   13.14   37.20  95.46  96.22 109.63 pr:   4885.36, r:    4885.36
UM TTTSOLUTION  6:  19 152(sub) 206(all), oI(42, 4)    6.52    7.94   18.44  90.48  90.96  89.68 pr:    477.38, r:     954.77
UM TTTSOLUTION  7:  20 147(sub) 193(all), mI(41, 2)    6.59    7.98   19.24  89.02  93.34  90.56 pr:    504.75, r:    1009.50
Peak table: 500(sub) 723(all)
Best cell:   143 indexed, Niggli aP(31, 0):    10.90    13.16    15.66    76.01    71.09    70.05 prim:   1975.78, red:    1975.78
UM TTTSOLUTION  1:  21 143(sub) 286(all), aP(31, 0)   10.90   13.16   15.66  76.01  71.09  70.05 pr:   1975.78, r:    1975.78
UM TTTSOLUTION  2:  22 167(sub) 269(all), mI(39, 2)   13.15    7.97   19.61  89.99 107.12  89.90 pr:    982.91, r:    1965.83
UM TTTSOLUTION  3:  23 123(sub) 255(all), aP(31, 0)   10.77   13.86   27.23  85.50  80.73  76.15 pr:   3893.49, r:    3893.49
UM TTTSOLUTION  4:  24 123(sub) 236(all), aP(44, 0)   10.34   14.72   17.84 101.69 100.20 104.44 pr:   2499.64, r:    2499.64
UM TTTSOLUTION  5:  25 136(sub) 227(all), mC(29, 2)   10.33   18.88   15.40  89.93  98.51  89.42 pr:   1485.03, r:    2970.06
UM TTTSOLUTION  6:  26 133(sub) 211(all), aP(44, 0)   10.78   13.14   37.20  95.46  96.22 109.63 pr:   4885.36, r:    4885.36
UM TTTSOLUTION  7:  27 152(sub) 206(all), oI(42, 4)    6.52    7.94   18.44  90.48  90.96  89.68 pr:    477.38, r:     954.77
Peak table: 500(sub) 723(all)
Best cell:   143 indexed, Niggli aP(31, 0):    10.90    13.16    15.66    76.01    71.09    70.05 prim:   1975.78, red:    1975.78
UM TTTSOLUTION  1:  28 143(sub) 286(all), aP(31, 0)   10.90   13.16   15.66  76.01  71.09  70.05 pr:   1975.78, r:    1975.78
UM TTTSOLUTION  2:  29 167(sub) 269(all), mI(39, 2)   13.15    7.97   19.61  89.99 107.12  89.90 pr:    982.91, r:    1965.83
UM TTTSOLUTION  3:  30 123(sub) 255(all), aP(31, 0)   10.77   13.86   27.23  85.50  80.73  76.15 pr:   3893.49, r:    3893.49
UM TTTSOLUTION  4:  31 123(sub) 236(all), aP(44, 0)   10.34   14.72   17.84 101.69 100.20 104.44 pr:   2499.64, r:    2499.64
UM TTTSOLUTION  5:  32 136(sub) 227(all), mC(29, 2)   10.33   18.88   15.40  89.93  98.51  89.42 pr:   1485.03, r:    2970.06
UM TTTSOLUTION  6:  33 133(sub) 211(all), aP(44, 0)   10.78   13.14   37.20  95.46  96.22 109.63 pr:   4885.36, r:    4885.36
UM TTTSOLUTION  7:  34 152(sub) 206(all), oI(42, 4)    6.52    7.94   18.44  90.48  90.96  89.68 pr:    477.38, r:     954.77
Peak table: 500(sub) 723(all)
Best cell:   143 indexed, Niggli aP(31, 0):    10.90    13.16    15.66    76.01    71.09    70.05 prim:   1975.78, red:    1975.78
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  35 143(sub) 286(all), aP(31, 0)   10.90   13.16   15.66  76.01  71.09  70.05 pr:   1975.78, r:    1975.78
UM TTTSOLUTION  2:  36 167(sub) 269(all), mI(39, 2)   13.15    7.97   19.61  89.99 107.12  89.90 pr:    982.91, r:    1965.83
UM TTTSOLUTION  3:  37 123(sub) 255(all), aP(31, 0)   10.77   13.86   27.23  85.50  80.73  76.15 pr:   3893.49, r:    3893.49
UM TTTSOLUTION  4:  38 123(sub) 236(all), aP(44, 0)   10.34   14.72   17.84 101.69 100.20 104.44 pr:   2499.64, r:    2499.64
UM TTTSOLUTION  5:  39 136(sub) 227(all), mC(29, 2)   10.33   18.88   15.40  89.93  98.51  89.42 pr:   1485.03, r:    2970.06
UM TTTSOLUTION  6:  40 133(sub) 211(all), aP(44, 0)   10.78   13.14   37.20  95.46  96.22 109.63 pr:   4885.36, r:    4885.36
UM TTTSOLUTION  7:  41 152(sub) 206(all), oI(42, 4)    6.52    7.94   18.44  90.48  90.96  89.68 pr:    477.38, r:     954.77
Peak table: 500(sub) 723(all)
Best cell:   143 indexed, Niggli aP(31, 0):    10.90    13.16    15.66    76.01    71.09    70.05 prim:   1975.78, red:    1975.78
UM TTTSOLUTION  1:  42 143(sub) 286(all), aP(31, 0)   10.90   13.16   15.66  76.01  71.09  70.05 pr:   1975.78, r:    1975.78
UM TTTSOLUTION  2:  43 138(sub) 286(all), aP(44, 0)   10.85   13.87   17.20  90.20 102.18 104.04 pr:   2450.94, r:    2450.94
UM TTTSOLUTION  3:  44 118(sub) 279(all), aP(44, 0)   10.81   17.21   17.83 114.27  91.31 102.37 pr:   2931.29, r:    2931.29
UM TTTSOLUTION  4:  45 167(sub) 269(all), mI(39, 2)   13.15    7.97   19.61  89.99 107.12  89.90 pr:    982.91, r:    1965.83
UM TTTSOLUTION  5:  46 123(sub) 255(all), aP(31, 0)   10.77   13.86   27.23  85.50  80.73  76.15 pr:   3893.49, r:    3893.49
UM TTTSOLUTION  6:  47 136(sub) 227(all), mC(29, 2)   10.33   18.88   15.40  89.93  98.51  89.42 pr:   1485.03, r:    2970.06
UM TTTSOLUTION  7:  48 133(sub) 211(all), aP(44, 0)   10.78   13.14   37.20  95.46  96.22 109.63 pr:   4885.36, r:    4885.36
Peak table: 500(sub) 723(all)
Best cell:   143 indexed, Niggli aP(31, 0):    10.90    13.16    15.66    76.01    71.09    70.05 prim:   1975.78, red:    1975.78
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  49 143(sub) 286(all), aP(31, 0)   10.90   13.16   15.66  76.01  71.09  70.05 pr:   1975.78, r:    1975.78
UM TTTSOLUTION  2:  50 138(sub) 286(all), aP(44, 0)   10.85   13.87   17.20  90.20 102.18 104.04 pr:   2450.94, r:    2450.94
UM TTTSOLUTION  3:  51 118(sub) 279(all), aP(44, 0)   10.81   17.21   17.83 114.27  91.31 102.37 pr:   2931.29, r:    2931.29
UM TTTSOLUTION  4:  52 167(sub) 269(all), mI(39, 2)   13.15    7.97   19.61  89.99 107.12  89.90 pr:    982.91, r:    1965.83
UM TTTSOLUTION  5:  53 123(sub) 255(all), aP(31, 0)   10.77   13.86   27.23  85.50  80.73  76.15 pr:   3893.49, r:    3893.49
UM TTTSOLUTION  6:  54 141(sub) 243(all), mI(41, 2)    6.59    7.92   18.78  89.11  92.84  90.72 pr:    489.27, r:     978.54
UM TTTSOLUTION  7:  55 136(sub) 227(all), mC(29, 2)   10.33   18.88   15.40  89.93  98.51  89.42 pr:   1485.03, r:    2970.06
Peak table: 500(sub) 723(all)
Best cell:   143 indexed, Niggli aP(31, 0):    10.90    13.16    15.66    76.01    71.09    70.05 prim:   1975.78, red:    1975.78
UM TTTSOLUTION  1:  56 143(sub) 286(all), aP(31, 0)   10.90   13.16   15.66  76.01  71.09  70.05 pr:   1975.78, r:    1975.78
UM TTTSOLUTION  2:  57 138(sub) 286(all), aP(44, 0)   10.85   13.87   17.20  90.20 102.18 104.04 pr:   2450.94, r:    2450.94
UM TTTSOLUTION  3:  58 118(sub) 279(all), aP(44, 0)   10.81   17.21   17.83 114.27  91.31 102.37 pr:   2931.29, r:    2931.29
UM TTTSOLUTION  4:  59 167(sub) 269(all), mI(39, 2)   13.15    7.97   19.61  89.99 107.12  89.90 pr:    982.91, r:    1965.83
UM TTTSOLUTION  5:  60 123(sub) 255(all), aP(31, 0)   10.77   13.86   27.23  85.50  80.73  76.15 pr:   3893.49, r:    3893.49
UM TTTSOLUTION  6:  61 141(sub) 243(all), mI(41, 2)    6.59    7.92   18.78  89.11  92.84  90.72 pr:    489.27, r:     978.54
UM TTTSOLUTION  7:  62 136(sub) 227(all), mC(29, 2)   10.33   18.88   15.40  89.93  98.51  89.42 pr:   1485.03, r:    2970.06
Peak table: 500(sub) 723(all)
Best cell:   143 indexed, Niggli aP(31, 0):    10.90    13.16    15.66    76.01    71.09    70.05 prim:   1975.78, red:    1975.78
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  63 143(sub) 286(all), aP(31, 0)   10.90   13.16   15.66  76.01  71.09  70.05 pr:   1975.78, r:    1975.78
UM TTTSOLUTION  2:  64 138(sub) 286(all), aP(44, 0)   10.85   13.87   17.20  90.20 102.18 104.04 pr:   2450.94, r:    2450.94
UM TTTSOLUTION  3:  65 118(sub) 279(all), aP(44, 0)   10.81   17.21   17.83 114.27  91.31 102.37 pr:   2931.29, r:    2931.29
UM TTTSOLUTION  4:  66 167(sub) 269(all), mI(39, 2)   13.15    7.97   19.61  89.99 107.12  89.90 pr:    982.91, r:    1965.83
UM TTTSOLUTION  5:  67 123(sub) 255(all), aP(31, 0)   10.77   13.86   27.23  85.50  80.73  76.15 pr:   3893.49, r:    3893.49
UM TTTSOLUTION  6:  68 141(sub) 243(all), mI(41, 2)    6.59    7.92   18.78  89.11  92.84  90.72 pr:    489.27, r:     978.54
UM TTTSOLUTION  7:  69 136(sub) 227(all), mC(29, 2)   10.33   18.88   15.40  89.93  98.51  89.42 pr:   1485.03, r:    2970.06
Peak table: 500(sub) 723(all)
Best cell:   143 indexed, Niggli aP(31, 0):    10.90    13.16    15.66    76.01    71.09    70.05 prim:   1975.78, red:    1975.78
UM TTTSOLUTION  1:  70 143(sub) 286(all), aP(31, 0)   10.90   13.16   15.66  76.01  71.09  70.05 pr:   1975.78, r:    1975.78
UM TTTSOLUTION  2:  71 138(sub) 286(all), aP(44, 0)   10.85   13.87   17.20  90.20 102.18 104.04 pr:   2450.94, r:    2450.94
UM TTTSOLUTION  3:  72 118(sub) 279(all), aP(44, 0)   10.81   17.21   17.83 114.27  91.31 102.37 pr:   2931.29, r:    2931.29
UM TTTSOLUTION  4:  73 167(sub) 269(all), mI(39, 2)   13.15    7.97   19.61  89.99 107.12  89.90 pr:    982.91, r:    1965.83
UM TTTSOLUTION  5:  74 123(sub) 255(all), aP(31, 0)   10.77   13.86   27.23  85.50  80.73  76.15 pr:   3893.49, r:    3893.49
UM TTTSOLUTION  6:  75 141(sub) 243(all), mI(41, 2)    6.59    7.92   18.78  89.11  92.84  90.72 pr:    489.27, r:     978.54
UM TTTSOLUTION  7:  76 136(sub) 227(all), mC(29, 2)   10.33   18.88   15.40  89.93  98.51  89.42 pr:   1485.03, r:    2970.06
Peak table: 500(sub) 723(all)
Best cell:   143 indexed, Niggli aP(31, 0):    10.90    13.16    15.66    76.01    71.09    70.05 prim:   1975.78, red:    1975.78
Make subset: 0.00021
Make T-vectors: 0.07323
Make unit cell: 0.21284
UM TTT INFO: Volume check
Primitive unit cell refinement volume check
   UB - matrix:
      -0.000331   -0.000495    0.001693   (  0.000001    0.000002    0.000003 )
      -0.000447   -0.001733   -0.000048   (  0.000001    0.000001    0.000003 )
       0.002482   -0.000982   -0.000251   (  0.000002    0.000003    0.000006 )
   M - matrix:
       0.000006   -0.000001   -0.000001   (  0.000000    0.000000    0.000000 )
      -0.000001    0.000004   -0.000001   (  0.000000    0.000000    0.000000 )
      -0.000001   -0.000001    0.000003   (  0.000000    0.000000    0.000000 )
    unit cell:
      10.896(13) 13.151(12) 15.67(3)        
      76.15(11)  71.01(18)  70.04(12) 
      V = 1974(4) 
   UB - matrix:
      -0.000328   -0.000495    0.001696   (  0.000001    0.000002    0.000003 )
      -0.000451   -0.001731   -0.000048   (  0.000001    0.000001    0.000003 )
       0.002485   -0.000987   -0.000257   (  0.000002    0.000003    0.000006 )
   M - matrix:
       0.000006   -0.000002   -0.000001   (  0.000000    0.000000    0.000000 )
      -0.000002    0.000004   -0.000001   (  0.000000    0.000000    0.000000 )
      -0.000001   -0.000001    0.000003   (  0.000000    0.000000    0.000000 )
    unit cell:
      10.888(13) 13.147(12) 15.64(3)        
      76.20(11)  70.95(18)  69.96(12) 
      V = 1967(4) 
   UB - matrix:
      -0.000325   -0.000495    0.001699   (  0.000001    0.000002    0.000003 )
      -0.000454   -0.001730   -0.000047   (  0.000001    0.000001    0.000003 )
       0.002493   -0.000990   -0.000258   (  0.000002    0.000003    0.000006 )
   M - matrix:
       0.000007   -0.000002   -0.000001   (  0.000000    0.000000    0.000000 )
      -0.000002    0.000004   -0.000001   (  0.000000    0.000000    0.000000 )
      -0.000001   -0.000001    0.000003   (  0.000000    0.000000    0.000000 )
    unit cell:
      10.860(13) 13.149(12) 15.60(3)        
      76.20(11)  70.99(18)  69.88(11) 
      V = 1958(4) 
UM TTT INFO: No smaller volume found
Primitive unit cell refinement
UB fit with 277 obs out of 723 (total:723,skipped:0) (38.31%)
   UB - matrix:
      -0.000336   -0.000494    0.001694   (  0.000001    0.000001    0.000002 )
      -0.000449   -0.001731   -0.000048   (  0.000002    0.000001    0.000002 )
       0.002497   -0.000988   -0.000243   (  0.000003    0.000002    0.000003 )
   M - matrix:
       0.000007   -0.000002   -0.000001   (  0.000000    0.000000    0.000000 )
      -0.000002    0.000004   -0.000001   (  0.000000    0.000000    0.000000 )
      -0.000001   -0.000001    0.000003   (  0.000000    0.000000    0.000000 )
    unit cell:
      10.829(11) 13.163(11) 15.658(15)       
      76.06(8)   71.14(10)  69.85(8)   
      V = 1962(3) 
   UB - matrix:
      -0.000334   -0.000495    0.001694   (  0.000001    0.000001    0.000002 )
      -0.000450   -0.001730   -0.000049   (  0.000002    0.000001    0.000002 )
       0.002499   -0.000988   -0.000243   (  0.000003    0.000002    0.000003 )
   M - matrix:
       0.000007   -0.000002   -0.000001   (  0.000000    0.000000    0.000000 )
      -0.000002    0.000004   -0.000001   (  0.000000    0.000000    0.000000 )
      -0.000001   -0.000001    0.000003   (  0.000000    0.000000    0.000000 )
UB fit with 287 obs out of 723 (total:723,skipped:0) (39.70%)
    unit cell:
      10.817(10) 13.162(10) 15.652(14)       
      76.08(8)   71.22(10)  69.87(8)   
      V = 1960(3) 
um TTT end at 0.450654 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 1726739306!
UM TTT INFO: Expected lattice sizes: min=2.000 max=120.000
UM TTT INFO: The intermediate cell results can 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:   1 164(sub) 256(all), mI(41, 2)    6.60    8.02   18.74  89.64  92.69  90.97 pr:    495.47, r:     990.94
UM TTTSOLUTION  2:   2 128(sub) 231(all), mP(33, 1)    6.59    7.98   18.93  89.69  93.11  90.47 pr:    994.42, r:     994.42
Peak table: 500(sub) 723(all)
Best cell:   164 indexed, Niggli mI(41, 2):     6.60     8.02    18.74    89.64    92.69    90.97 prim:    495.47, red:     990.94
UM TTTSOLUTION  1:   3 160(sub) 275(all), mI(39, 2)   13.21    8.01   19.61  90.06 107.23  89.20 pr:    991.33, r:    1982.65
UM TTTSOLUTION  2:   4 124(sub) 286(all), aP(31, 0)   10.84   13.15   15.57  76.53  71.34  70.43 pr:   1961.95, r:    1961.95
UM TTTSOLUTION  3:   5 164(sub) 256(all), mI(41, 2)    6.60    8.02   18.74  89.64  92.69  90.97 pr:    495.47, r:     990.94
Peak table: 500(sub) 723(all)
Best cell:   160 indexed, Niggli mI(39, 2):    13.21     8.01    19.61    90.06   107.23    89.20 prim:    991.33, red:    1982.65
UM TTTSOLUTION  1:   6 160(sub) 275(all), mI(39, 2)   13.21    8.01   19.61  90.06 107.23  89.20 pr:    991.33, r:    1982.65
UM TTTSOLUTION  2:   7 164(sub) 256(all), mI(41, 2)    6.60    8.02   18.74  89.64  92.69  90.97 pr:    495.47, r:     990.94
UM TTTSOLUTION  3:   8 132(sub) 246(all), aP(44, 0)   10.82   15.54   38.82  93.90  90.36 100.47 pr:   6404.39, r:    6404.39
UM TTTSOLUTION  4:   9 135(sub) 238(all), aP(31, 0)   10.31   10.54   35.57  86.57  87.57  62.60 pr:   3424.83, r:    3424.83
UM TTTSOLUTION  5:  10 133(sub) 225(all), aP(31, 0)   10.32   10.93   35.22  88.06  83.52  86.11 pr:   3937.69, r:    3937.69
UM TTTSOLUTION  6:  11 116(sub) 209(all), aP(44, 0)   10.35   14.45   30.91 101.09  90.69 103.96 pr:   4390.87, r:    4390.87
UM TTTSOLUTION  7:  12 128(sub) 192(all), mI(25, 2)    6.57   24.20   18.52  89.71  92.51  90.11 pr:   1470.14, r:    2940.27
Peak table: 500(sub) 723(all)
Best cell:   160 indexed, Niggli mI(39, 2):    13.21     8.01    19.61    90.06   107.23    89.20 prim:    991.33, red:    1982.65
UM TTTSOLUTION  1:  13 160(sub) 275(all), mI(39, 2)   13.21    8.01   19.61  90.06 107.23  89.20 pr:    991.33, r:    1982.65
UM TTTSOLUTION  2:  14 164(sub) 256(all), mI(41, 2)    6.60    8.02   18.74  89.64  92.69  90.97 pr:    495.47, r:     990.94
UM TTTSOLUTION  3:  15 132(sub) 246(all), aP(44, 0)   10.82   15.54   38.82  93.90  90.36 100.47 pr:   6404.39, r:    6404.39
UM TTTSOLUTION  4:  16 135(sub) 238(all), aP(31, 0)   10.31   10.54   35.57  86.57  87.57  62.60 pr:   3424.83, r:    3424.83
UM TTTSOLUTION  5:  17 133(sub) 225(all), aP(31, 0)   10.32   10.93   35.22  88.06  83.52  86.11 pr:   3937.69, r:    3937.69
UM TTTSOLUTION  6:  18 116(sub) 209(all), aP(44, 0)   10.35   14.45   30.91 101.09  90.69 103.96 pr:   4390.87, r:    4390.87
UM TTTSOLUTION  7:  19 128(sub) 192(all), mI(25, 2)    6.57   24.20   18.52  89.71  92.51  90.11 pr:   1470.14, r:    2940.27
Peak table: 500(sub) 723(all)
Best cell:   160 indexed, Niggli mI(39, 2):    13.21     8.01    19.61    90.06   107.23    89.20 prim:    991.33, red:    1982.65
UM TTTSOLUTION  1:  20 160(sub) 275(all), mI(39, 2)   13.21    8.01   19.61  90.06 107.23  89.20 pr:    991.33, r:    1982.65
UM TTTSOLUTION  2:  21 164(sub) 256(all), mI(41, 2)    6.60    8.02   18.74  89.64  92.69  90.97 pr:    495.47, r:     990.94
UM TTTSOLUTION  3:  22 132(sub) 246(all), aP(44, 0)   10.82   15.54   38.82  93.90  90.36 100.47 pr:   6404.39, r:    6404.39
UM TTTSOLUTION  4:  23 135(sub) 238(all), aP(31, 0)   10.31   10.54   35.57  86.57  87.57  62.60 pr:   3424.83, r:    3424.83
UM TTTSOLUTION  5:  24 133(sub) 225(all), aP(31, 0)   10.32   10.93   35.22  88.06  83.52  86.11 pr:   3937.69, r:    3937.69
UM TTTSOLUTION  6:  25 116(sub) 209(all), aP(44, 0)   10.35   14.45   30.91 101.09  90.69 103.96 pr:   4390.87, r:    4390.87
UM TTTSOLUTION  7:  26 128(sub) 192(all), mI(25, 2)    6.57   24.20   18.52  89.71  92.51  90.11 pr:   1470.14, r:    2940.27
Peak table: 500(sub) 723(all)
Best cell:   160 indexed, Niggli mI(39, 2):    13.21     8.01    19.61    90.06   107.23    89.20 prim:    991.33, red:    1982.65
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  27 160(sub) 275(all), mI(39, 2)   13.21    8.01   19.61  90.06 107.23  89.20 pr:    991.33, r:    1982.65
UM TTTSOLUTION  2:  28 164(sub) 256(all), mI(41, 2)    6.60    8.02   18.74  89.64  92.69  90.97 pr:    495.47, r:     990.94
UM TTTSOLUTION  3:  29 132(sub) 246(all), aP(44, 0)   10.82   15.54   38.82  93.90  90.36 100.47 pr:   6404.39, r:    6404.39
UM TTTSOLUTION  4:  30 135(sub) 238(all), aP(31, 0)   10.31   10.54   35.57  86.57  87.57  62.60 pr:   3424.83, r:    3424.83
UM TTTSOLUTION  5:  31 133(sub) 225(all), aP(31, 0)   10.32   10.93   35.22  88.06  83.52  86.11 pr:   3937.69, r:    3937.69
UM TTTSOLUTION  6:  32 116(sub) 209(all), aP(44, 0)   10.35   14.45   30.91 101.09  90.69 103.96 pr:   4390.87, r:    4390.87
UM TTTSOLUTION  7:  33 128(sub) 192(all), mI(25, 2)    6.57   24.20   18.52  89.71  92.51  90.11 pr:   1470.14, r:    2940.27
Peak table: 500(sub) 723(all)
Best cell:   160 indexed, Niggli mI(39, 2):    13.21     8.01    19.61    90.06   107.23    89.20 prim:    991.33, red:    1982.65
UM TTTSOLUTION  1:  34 160(sub) 275(all), mI(39, 2)   13.21    8.01   19.61  90.06 107.23  89.20 pr:    991.33, r:    1982.65
UM TTTSOLUTION  2:  35 164(sub) 256(all), mI(41, 2)    6.60    8.02   18.74  89.64  92.69  90.97 pr:    495.47, r:     990.94
UM TTTSOLUTION  3:  36 132(sub) 246(all), aP(44, 0)   10.82   15.54   38.82  93.90  90.36 100.47 pr:   6404.39, r:    6404.39
UM TTTSOLUTION  4:  37 135(sub) 238(all), aP(31, 0)   10.31   10.54   35.57  86.57  87.57  62.60 pr:   3424.83, r:    3424.83
UM TTTSOLUTION  5:  38 133(sub) 225(all), aP(31, 0)   10.32   10.93   35.22  88.06  83.52  86.11 pr:   3937.69, r:    3937.69
UM TTTSOLUTION  6:  39 116(sub) 209(all), aP(44, 0)   10.35   14.45   30.91 101.09  90.69 103.96 pr:   4390.87, r:    4390.87
UM TTTSOLUTION  7:  40 128(sub) 192(all), mI(25, 2)    6.57   24.20   18.52  89.71  92.51  90.11 pr:   1470.14, r:    2940.27
Peak table: 500(sub) 723(all)
Best cell:   160 indexed, Niggli mI(39, 2):    13.21     8.01    19.61    90.06   107.23    89.20 prim:    991.33, red:    1982.65
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  41 160(sub) 275(all), mI(39, 2)   13.21    8.01   19.61  90.06 107.23  89.20 pr:    991.33, r:    1982.65
UM TTTSOLUTION  2:  42 164(sub) 256(all), mI(41, 2)    6.60    8.02   18.74  89.64  92.69  90.97 pr:    495.47, r:     990.94
UM TTTSOLUTION  3:  43 132(sub) 246(all), aP(44, 0)   10.82   15.54   38.82  93.90  90.36 100.47 pr:   6404.39, r:    6404.39
UM TTTSOLUTION  4:  44 135(sub) 238(all), aP(31, 0)   10.31   10.54   35.57  86.57  87.57  62.60 pr:   3424.83, r:    3424.83
UM TTTSOLUTION  5:  45 133(sub) 225(all), aP(31, 0)   10.32   10.93   35.22  88.06  83.52  86.11 pr:   3937.69, r:    3937.69
UM TTTSOLUTION  6:  46 116(sub) 209(all), aP(44, 0)   10.35   14.45   30.91 101.09  90.69 103.96 pr:   4390.87, r:    4390.87
UM TTTSOLUTION  7:  47 128(sub) 192(all), mI(25, 2)    6.57   24.20   18.52  89.71  92.51  90.11 pr:   1470.14, r:    2940.27
Peak table: 500(sub) 723(all)
Best cell:   160 indexed, Niggli mI(39, 2):    13.21     8.01    19.61    90.06   107.23    89.20 prim:    991.33, red:    1982.65
UM TTTSOLUTION  1:  48 160(sub) 275(all), mI(39, 2)   13.21    8.01   19.61  90.06 107.23  89.20 pr:    991.33, r:    1982.65
UM TTTSOLUTION  2:  49 164(sub) 256(all), mI(41, 2)    6.60    8.02   18.74  89.64  92.69  90.97 pr:    495.47, r:     990.94
UM TTTSOLUTION  3:  50 132(sub) 246(all), aP(44, 0)   10.82   15.54   38.82  93.90  90.36 100.47 pr:   6404.39, r:    6404.39
UM TTTSOLUTION  4:  51 135(sub) 238(all), aP(31, 0)   10.31   10.54   35.57  86.57  87.57  62.60 pr:   3424.83, r:    3424.83
UM TTTSOLUTION  5:  52 133(sub) 225(all), aP(31, 0)   10.32   10.93   35.22  88.06  83.52  86.11 pr:   3937.69, r:    3937.69
UM TTTSOLUTION  6:  53 116(sub) 209(all), aP(44, 0)   10.35   14.45   30.91 101.09  90.69 103.96 pr:   4390.87, r:    4390.87
UM TTTSOLUTION  7:  54 128(sub) 192(all), mI(25, 2)    6.57   24.20   18.52  89.71  92.51  90.11 pr:   1470.14, r:    2940.27
Peak table: 500(sub) 723(all)
Best cell:   160 indexed, Niggli mI(39, 2):    13.21     8.01    19.61    90.06   107.23    89.20 prim:    991.33, red:    1982.65
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  55 160(sub) 275(all), mI(39, 2)   13.21    8.01   19.61  90.06 107.23  89.20 pr:    991.33, r:    1982.65
UM TTTSOLUTION  2:  56 164(sub) 256(all), mI(41, 2)    6.60    8.02   18.74  89.64  92.69  90.97 pr:    495.47, r:     990.94
UM TTTSOLUTION  3:  57 132(sub) 246(all), aP(44, 0)   10.82   15.54   38.82  93.90  90.36 100.47 pr:   6404.39, r:    6404.39
UM TTTSOLUTION  4:  58 135(sub) 238(all), aP(31, 0)   10.31   10.54   35.57  86.57  87.57  62.60 pr:   3424.83, r:    3424.83
UM TTTSOLUTION  5:  59 133(sub) 225(all), aP(31, 0)   10.32   10.93   35.22  88.06  83.52  86.11 pr:   3937.69, r:    3937.69
UM TTTSOLUTION  6:  60 116(sub) 209(all), aP(44, 0)   10.35   14.45   30.91 101.09  90.69 103.96 pr:   4390.87, r:    4390.87
UM TTTSOLUTION  7:  61 128(sub) 192(all), mI(25, 2)    6.57   24.20   18.52  89.71  92.51  90.11 pr:   1470.14, r:    2940.27
Peak table: 500(sub) 723(all)
Best cell:   160 indexed, Niggli mI(39, 2):    13.21     8.01    19.61    90.06   107.23    89.20 prim:    991.33, red:    1982.65
UM TTTSOLUTION  1:  62 160(sub) 275(all), mI(39, 2)   13.21    8.01   19.61  90.06 107.23  89.20 pr:    991.33, r:    1982.65
UM TTTSOLUTION  2:  63 118(sub) 283(all), aP(31, 0)   10.85   15.41   15.50  75.77  79.84  84.10 pr:   2468.64, r:    2468.64
UM TTTSOLUTION  3:  64 138(sub) 288(all), aP(44, 0)   10.41   10.83   17.96  91.80 100.89  93.20 pr:   1984.11, r:    1984.11
UM TTTSOLUTION  4:  65 164(sub) 256(all), mI(41, 2)    6.60    8.02   18.74  89.64  92.69  90.97 pr:    495.47, r:     990.94
UM TTTSOLUTION  5:  66 132(sub) 246(all), aP(44, 0)   10.82   15.54   38.82  93.90  90.36 100.47 pr:   6404.39, r:    6404.39
UM TTTSOLUTION  6:  67 135(sub) 238(all), aP(31, 0)   10.31   10.54   35.57  86.57  87.57  62.60 pr:   3424.83, r:    3424.83
UM TTTSOLUTION  7:  68 133(sub) 225(all), aP(31, 0)   10.32   10.93   35.22  88.06  83.52  86.11 pr:   3937.69, r:    3937.69
Peak table: 500(sub) 723(all)
Best cell:   160 indexed, Niggli mI(39, 2):    13.21     8.01    19.61    90.06   107.23    89.20 prim:    991.33, red:    1982.65
Make subset: 0.00021
Make T-vectors: 0.07061
Make unit cell: 0.20904
UM TTT INFO: Volume check
Primitive unit cell refinement volume check
   UB - matrix:
      -0.003393   -0.001375   -0.000496   (  0.000011    0.000006    0.000003 )
       0.000082    0.000510   -0.001724   (  0.000006    0.000003    0.000002 )
       0.000495   -0.002247   -0.000989   (  0.000011    0.000006    0.000003 )
   M - matrix:
       0.000012    0.000004    0.000001   (  0.000000    0.000000    0.000000 )
       0.000004    0.000007    0.000002   (  0.000000    0.000000    0.000000 )
       0.000001    0.000002    0.000004   (  0.000000    0.000000    0.000000 )
    unit cell:
        7.95(2)  10.81(2)   13.178(16)       
      109.90(15) 90.39(15) 111.4(2)    
      V = 980(4) 
   UB - matrix:
      -0.003403   -0.001385   -0.000496   (  0.000010    0.000005    0.000003 )
       0.000086    0.000509   -0.001726   (  0.000006    0.000003    0.000001 )
       0.000508   -0.002246   -0.000990   (  0.000010    0.000006    0.000003 )
   M - matrix:
       0.000012    0.000004    0.000001   (  0.000000    0.000000    0.000000 )
       0.000004    0.000007    0.000002   (  0.000000    0.000000    0.000000 )
       0.000001    0.000002    0.000004   (  0.000000    0.000000    0.000000 )
    unit cell:
        7.92(2)  10.80(2)   13.167(14)       
      109.99(14) 90.19(14) 111.5(2)    
      V = 974(4) 
   UB - matrix:
      -0.003405   -0.001388   -0.000497   (  0.000010    0.000005    0.000003 )
       0.000085    0.000506   -0.001726   (  0.000005    0.000003    0.000001 )
       0.000517   -0.002245   -0.000991   (  0.000010    0.000006    0.000003 )
   M - matrix:
       0.000012    0.000004    0.000001   (  0.000000    0.000000    0.000000 )
       0.000004    0.000007    0.000002   (  0.000000    0.000000    0.000000 )
       0.000001    0.000002    0.000004   (  0.000000    0.000000    0.000000 )
    unit cell:
        7.91(2)  10.80(2)   13.170(14)       
      110.09(14) 90.13(14) 111.4(2)    
      V = 973(4) 
UM TTT INFO: No smaller volume found
Primitive unit cell refinement
UB fit with 284 obs out of 723 (total:723,skipped:0) (39.28%)
   UB - matrix:
      -0.003389   -0.001361   -0.000495   (  0.000003    0.000002    0.000001 )
       0.000099    0.000500   -0.001730   (  0.000004    0.000002    0.000001 )
       0.000486   -0.002257   -0.000989   (  0.000005    0.000003    0.000002 )
   M - matrix:
       0.000012    0.000004    0.000001   (  0.000000    0.000000    0.000000 )
       0.000004    0.000007    0.000002   (  0.000000    0.000000    0.000000 )
       0.000001    0.000002    0.000004   (  0.000000    0.000000    0.000000 )
    unit cell:
        7.951(8) 10.811(13)  13.163(10)       
      110.14(9)  90.15(7)   111.31(11)  
      V = 979(2) 
   No constraint
   UB - matrix:
       0.000185    0.002706    0.000680   (  0.000001    0.000003    0.000001 )
      -0.001980    0.000152   -0.000250   (  0.000001    0.000004    0.000001 )
       0.000141   -0.001611    0.001129   (  0.000002    0.000005    0.000001 )
   M - matrix:
       0.000004   -0.000000    0.000001   (  0.000000    0.000000    0.000000 )
      -0.000000    0.000010   -0.000000   (  0.000000    0.000000    0.000000 )
       0.000001   -0.000000    0.000002   (  0.000000    0.000000    0.000000 )
   Constraint
   UB - matrix:
       0.000185    0.002706    0.000680   (  0.000001    0.000003    0.000001 )
      -0.001980    0.000152   -0.000250   (  0.000001    0.000004    0.000001 )
       0.000141   -0.001611    0.001129   (  0.000002    0.000005    0.000001 )
   M - matrix:
       0.000004    0.000000    0.000001   (  0.000000    0.000000    0.000000 )
       0.000000    0.000010    0.000000   (  0.000000    0.000000    0.000000 )
       0.000001    0.000000    0.000002   (  0.000000    0.000000    0.000000 )
UB fit with 273 obs out of 723 (total:723,skipped:0) (37.76%)
    unit cell:
      13.164(8)   7.960(8) 19.56(2)       
      89.83(9)  106.94(8)  89.80(7) 
      V = 1961(3) 
    unit cell:
      13.180(7)   7.941(13) 19.590(16)       
      90.0      107.00(7)   90.0       
      V = 1961(4) 
um TTT end at 0.471490 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 1726739310!
UM TTT INFO: Expected lattice sizes: min=2.000 max=120.000
UM TTT INFO: The intermediate cell results can 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:   1 159(sub) 269(all), mI(41, 2)    6.59    7.98   18.79  89.77  92.70  90.26 pr:    493.25, r:     986.49
UM TTTSOLUTION  2:   2 150(sub) 260(all), mI(39, 2)   13.16    8.00   19.53  89.54 107.18  89.78 pr:    982.51, r:    1965.01
UM TTTSOLUTION  3:   3 134(sub) 180(all), oF(26, 5)    8.01   20.09   48.93  89.33  90.10  90.37 pr:   1968.34, r:    7873.36
Peak table: 500(sub) 723(all)
Best cell:   159 indexed, Niggli mI(41, 2):     6.59     7.98    18.79    89.77    92.70    90.26 prim:    493.25, red:     986.49
UM TTTSOLUTION  1:   4 159(sub) 269(all), mI(41, 2)    6.59    7.98   18.79  89.77  92.70  90.26 pr:    493.25, r:     986.49
UM TTTSOLUTION  2:   5 150(sub) 260(all), mI(39, 2)   13.16    8.00   19.53  89.54 107.18  89.78 pr:    982.51, r:    1965.01
UM TTTSOLUTION  3:   6 134(sub) 180(all), oF(26, 5)    8.01   20.09   48.93  89.33  90.10  90.37 pr:   1968.34, r:    7873.36
Peak table: 500(sub) 723(all)
Best cell:   159 indexed, Niggli mI(41, 2):     6.59     7.98    18.79    89.77    92.70    90.26 prim:    493.25, red:     986.49
UM TTTSOLUTION  1:   7 159(sub) 269(all), mI(41, 2)    6.59    7.98   18.79  89.77  92.70  90.26 pr:    493.25, r:     986.49
UM TTTSOLUTION  2:   8 150(sub) 260(all), mI(39, 2)   13.16    8.00   19.53  89.54 107.18  89.78 pr:    982.51, r:    1965.01
UM TTTSOLUTION  3:   9 134(sub) 180(all), oF(26, 5)    8.01   20.09   48.93  89.33  90.10  90.37 pr:   1968.34, r:    7873.36
Peak table: 500(sub) 723(all)
Best cell:   159 indexed, Niggli mI(41, 2):     6.59     7.98    18.79    89.77    92.70    90.26 prim:    493.25, red:     986.49
UM TTTSOLUTION  1:  10 159(sub) 269(all), mI(41, 2)    6.59    7.98   18.79  89.77  92.70  90.26 pr:    493.25, r:     986.49
UM TTTSOLUTION  2:  11 134(sub) 268(all), aP(44, 0)   10.84   15.57   24.78  97.50  92.87 107.76 pr:   3930.06, r:    3930.06
UM TTTSOLUTION  3:  12 150(sub) 260(all), mI(39, 2)   13.16    8.00   19.53  89.54 107.18  89.78 pr:    982.51, r:    1965.01
UM TTTSOLUTION  4:  13 140(sub) 232(all), mI(25, 2)    6.58   23.90   18.71  90.02  92.71  89.87 pr:   1469.72, r:    2939.45
UM TTTSOLUTION  5:  14 134(sub) 180(all), oF(26, 5)    8.01   20.09   48.93  89.33  90.10  90.37 pr:   1968.34, r:    7873.36
Peak table: 500(sub) 723(all)
Best cell:   159 indexed, Niggli mI(41, 2):     6.59     7.98    18.79    89.77    92.70    90.26 prim:    493.25, red:     986.49
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  15 159(sub) 269(all), mI(41, 2)    6.59    7.98   18.79  89.77  92.70  90.26 pr:    493.25, r:     986.49
UM TTTSOLUTION  2:  16 134(sub) 268(all), aP(44, 0)   10.84   15.57   24.78  97.50  92.87 107.76 pr:   3930.06, r:    3930.06
UM TTTSOLUTION  3:  17 150(sub) 260(all), mI(39, 2)   13.16    8.00   19.53  89.54 107.18  89.78 pr:    982.51, r:    1965.01
UM TTTSOLUTION  4:  18 121(sub) 233(all), aP(44, 0)   10.34   14.49   23.76  92.78  93.79 104.14 pr:   3435.58, r:    3435.58
UM TTTSOLUTION  5:  19 140(sub) 232(all), mI(25, 2)    6.58   23.90   18.71  90.02  92.71  89.87 pr:   1469.72, r:    2939.45
UM TTTSOLUTION  6:  20 134(sub) 180(all), oF(26, 5)    8.01   20.09   48.93  89.33  90.10  90.37 pr:   1968.34, r:    7873.36
Peak table: 500(sub) 723(all)
Best cell:   159 indexed, Niggli mI(41, 2):     6.59     7.98    18.79    89.77    92.70    90.26 prim:    493.25, red:     986.49
UM TTTSOLUTION  1:  21 159(sub) 269(all), mI(41, 2)    6.59    7.98   18.79  89.77  92.70  90.26 pr:    493.25, r:     986.49
UM TTTSOLUTION  2:  22 134(sub) 268(all), aP(44, 0)   10.84   15.57   24.78  97.50  92.87 107.76 pr:   3930.06, r:    3930.06
UM TTTSOLUTION  3:  23 150(sub) 260(all), mI(39, 2)   13.16    8.00   19.53  89.54 107.18  89.78 pr:    982.51, r:    1965.01
UM TTTSOLUTION  4:  24 121(sub) 233(all), aP(44, 0)   10.34   14.49   23.76  92.78  93.79 104.14 pr:   3435.58, r:    3435.58
UM TTTSOLUTION  5:  25 140(sub) 232(all), mI(25, 2)    6.58   23.90   18.71  90.02  92.71  89.87 pr:   1469.72, r:    2939.45
UM TTTSOLUTION  6:  26 134(sub) 180(all), oF(26, 5)    8.01   20.09   48.93  89.33  90.10  90.37 pr:   1968.34, r:    7873.36
Peak table: 500(sub) 723(all)
Best cell:   159 indexed, Niggli mI(41, 2):     6.59     7.98    18.79    89.77    92.70    90.26 prim:    493.25, red:     986.49
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  27 159(sub) 269(all), mI(41, 2)    6.59    7.98   18.79  89.77  92.70  90.26 pr:    493.25, r:     986.49
UM TTTSOLUTION  2:  28 134(sub) 268(all), aP(44, 0)   10.84   15.57   24.78  97.50  92.87 107.76 pr:   3930.06, r:    3930.06
UM TTTSOLUTION  3:  29 150(sub) 260(all), mI(39, 2)   13.16    8.00   19.53  89.54 107.18  89.78 pr:    982.51, r:    1965.01
UM TTTSOLUTION  4:  30 121(sub) 233(all), aP(44, 0)   10.34   14.49   23.76  92.78  93.79 104.14 pr:   3435.58, r:    3435.58
UM TTTSOLUTION  5:  31 140(sub) 232(all), mI(25, 2)    6.58   23.90   18.71  90.02  92.71  89.87 pr:   1469.72, r:    2939.45
UM TTTSOLUTION  6:  32 134(sub) 180(all), oF(26, 5)    8.01   20.09   48.93  89.33  90.10  90.37 pr:   1968.34, r:    7873.36
Peak table: 500(sub) 723(all)
Best cell:   159 indexed, Niggli mI(41, 2):     6.59     7.98    18.79    89.77    92.70    90.26 prim:    493.25, red:     986.49
UM TTTSOLUTION  1:  33 159(sub) 269(all), mI(41, 2)    6.59    7.98   18.79  89.77  92.70  90.26 pr:    493.25, r:     986.49
UM TTTSOLUTION  2:  34 143(sub) 278(all), aP(31, 0)   10.55   15.39   15.61  78.93  79.86  88.05 pr:   2449.51, r:    2449.51
UM TTTSOLUTION  3:  35 134(sub) 268(all), aP(44, 0)   10.84   15.57   24.78  97.50  92.87 107.76 pr:   3930.06, r:    3930.06
UM TTTSOLUTION  4:  36 150(sub) 260(all), mI(39, 2)   13.16    8.00   19.53  89.54 107.18  89.78 pr:    982.51, r:    1965.01
UM TTTSOLUTION  5:  37 121(sub) 233(all), aP(44, 0)   10.34   14.49   23.76  92.78  93.79 104.14 pr:   3435.58, r:    3435.58
UM TTTSOLUTION  6:  38 140(sub) 232(all), mI(25, 2)    6.58   23.90   18.71  90.02  92.71  89.87 pr:   1469.72, r:    2939.45
UM TTTSOLUTION  7:  39 134(sub) 180(all), oF(26, 5)    8.01   20.09   48.93  89.33  90.10  90.37 pr:   1968.34, r:    7873.36
Peak table: 500(sub) 723(all)
Best cell:   159 indexed, Niggli mI(41, 2):     6.59     7.98    18.79    89.77    92.70    90.26 prim:    493.25, red:     986.49
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  40 159(sub) 269(all), mI(41, 2)    6.59    7.98   18.79  89.77  92.70  90.26 pr:    493.25, r:     986.49
UM TTTSOLUTION  2:  41 143(sub) 278(all), aP(31, 0)   10.55   15.39   15.61  78.93  79.86  88.05 pr:   2449.51, r:    2449.51
UM TTTSOLUTION  3:  42 134(sub) 268(all), aP(44, 0)   10.84   15.57   24.78  97.50  92.87 107.76 pr:   3930.06, r:    3930.06
UM TTTSOLUTION  4:  43 150(sub) 260(all), mI(39, 2)   13.16    8.00   19.53  89.54 107.18  89.78 pr:    982.51, r:    1965.01
UM TTTSOLUTION  5:  44 121(sub) 233(all), aP(44, 0)   10.34   14.49   23.76  92.78  93.79 104.14 pr:   3435.58, r:    3435.58
UM TTTSOLUTION  6:  45 140(sub) 232(all), mI(25, 2)    6.58   23.90   18.71  90.02  92.71  89.87 pr:   1469.72, r:    2939.45
UM TTTSOLUTION  7:  46 134(sub) 180(all), oF(26, 5)    8.01   20.09   48.93  89.33  90.10  90.37 pr:   1968.34, r:    7873.36
Peak table: 500(sub) 723(all)
Best cell:   159 indexed, Niggli mI(41, 2):     6.59     7.98    18.79    89.77    92.70    90.26 prim:    493.25, red:     986.49
UM TTTSOLUTION  1:  47 159(sub) 269(all), mI(41, 2)    6.59    7.98   18.79  89.77  92.70  90.26 pr:    493.25, r:     986.49
UM TTTSOLUTION  2:  48 143(sub) 278(all), aP(31, 0)   10.55   15.39   15.61  78.93  79.86  88.05 pr:   2449.51, r:    2449.51
UM TTTSOLUTION  3:  49 134(sub) 268(all), aP(44, 0)   10.84   15.57   24.78  97.50  92.87 107.76 pr:   3930.06, r:    3930.06
UM TTTSOLUTION  4:  50 150(sub) 260(all), mI(39, 2)   13.16    8.00   19.53  89.54 107.18  89.78 pr:    982.51, r:    1965.01
UM TTTSOLUTION  5:  51 121(sub) 233(all), aP(44, 0)   10.34   14.49   23.76  92.78  93.79 104.14 pr:   3435.58, r:    3435.58
UM TTTSOLUTION  6:  52 140(sub) 232(all), mI(25, 2)    6.58   23.90   18.71  90.02  92.71  89.87 pr:   1469.72, r:    2939.45
UM TTTSOLUTION  7:  53 134(sub) 180(all), oF(26, 5)    8.01   20.09   48.93  89.33  90.10  90.37 pr:   1968.34, r:    7873.36
Peak table: 500(sub) 723(all)
Best cell:   159 indexed, Niggli mI(41, 2):     6.59     7.98    18.79    89.77    92.70    90.26 prim:    493.25, red:     986.49
Make subset: 0.00022
Make T-vectors: 0.06591
Make unit cell: 0.19191
UM TTT INFO: Volume check
Primitive unit cell refinement volume check
   UB - matrix:
      -0.000373   -0.003392    0.001368   (  0.000008    0.000009    0.000005 )
       0.003949    0.000085   -0.000497   (  0.000010    0.000010    0.000006 )
      -0.000262    0.000506    0.002241   (  0.000009    0.000010    0.000005 )
   M - matrix:
       0.000016    0.000001   -0.000003   (  0.000000    0.000000    0.000000 )
       0.000001    0.000012   -0.000004   (  0.000000    0.000000    0.000000 )
      -0.000003   -0.000004    0.000007   (  0.000000    0.000000    0.000000 )
    unit cell:
       6.593(17)  7.94(2) 10.58(3)       
      68.0(2)    74.4(2)  89.8(2)  
      V = 491(2) 
   UB - matrix:
      -0.000377   -0.003397    0.001374   (  0.000008    0.000009    0.000005 )
       0.003947    0.000080   -0.000496   (  0.000010    0.000011    0.000006 )
      -0.000251    0.000522    0.002234   (  0.000009    0.000010    0.000005 )
   M - matrix:
       0.000016    0.000001   -0.000003   (  0.000000    0.000000    0.000000 )
       0.000001    0.000012   -0.000004   (  0.000000    0.000000    0.000000 )
      -0.000003   -0.000004    0.000007   (  0.000000    0.000000    0.000000 )
    unit cell:
       6.595(17)  7.91(2) 10.58(3)       
      68.1(2)    74.5(2)  89.8(2)  
      V = 491(2) 
   UB - matrix:
      -0.000380   -0.003399    0.001377   (  0.000009    0.000009    0.000005 )
       0.003946    0.000077   -0.000496   (  0.000010    0.000011    0.000006 )
      -0.000244    0.000533    0.002230   (  0.000009    0.000010    0.000005 )
   M - matrix:
       0.000016    0.000001   -0.000003   (  0.000000    0.000000    0.000000 )
       0.000001    0.000012   -0.000004   (  0.000000    0.000000    0.000000 )
      -0.000003   -0.000004    0.000007   (  0.000000    0.000000    0.000000 )
    unit cell:
       6.594(17)  7.90(2) 10.58(3)       
      68.2(2)    74.6(2)  89.8(2)  
      V = 490(2) 
UM TTT INFO: No smaller volume found
Primitive unit cell refinement
UB fit with 288 obs out of 723 (total:723,skipped:0) (39.83%)
   UB - matrix:
      -0.000369   -0.003384    0.001360   (  0.000002    0.000003    0.000002 )
       0.003958    0.000095   -0.000499   (  0.000003    0.000004    0.000002 )
      -0.000280    0.000486    0.002257   (  0.000003    0.000005    0.000003 )
   M - matrix:
       0.000016    0.000001   -0.000003   (  0.000000    0.000000    0.000000 )
       0.000001    0.000012   -0.000004   (  0.000000    0.000000    0.000000 )
      -0.000003   -0.000004    0.000007   (  0.000000    0.000000    0.000000 )
    unit cell:
       6.584(5)  7.960(8) 10.547(15)       
      68.04(12) 74.26(9)  89.77(8)   
      V = 490.5(9) 
   No constraint
   UB - matrix:
      -0.000310   -0.002705   -0.000680   (  0.000002    0.000003    0.000001 )
      -0.003708   -0.000154    0.000251   (  0.000002    0.000004    0.000001 )
      -0.000849    0.001615   -0.001129   (  0.000003    0.000005    0.000001 )
   M - matrix:
       0.000015    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000010   -0.000000   (  0.000000    0.000000    0.000000 )
       0.000000   -0.000000    0.000002   (  0.000000    0.000000    0.000000 )
   Constraint
   UB - matrix:
      -0.000310   -0.002705   -0.000680   (  0.000002    0.000003    0.000001 )
      -0.003708   -0.000154    0.000251   (  0.000002    0.000004    0.000001 )
      -0.000849    0.001615   -0.001129   (  0.000003    0.000005    0.000001 )
   M - matrix:
       0.000015    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000010    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000002   (  0.000000    0.000000    0.000000 )
UB fit with 261 obs out of 723 (total:723,skipped:0) (36.10%)
    unit cell:
       6.584(4)  7.958(8) 18.73(2)       
      89.68(9)  92.70(7)  90.20(7) 
      V = 980(2) 
    unit cell:
       6.596(3)  7.935(14) 18.745(14)       
      90.0      92.65(5)   90.0       
      V = 980(2) 
um TTT end at 0.457433 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 1726739330!
UM TTT INFO: Expected lattice sizes: min=2.000 max=120.000
UM TTT INFO: The intermediate cell results can 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 45(sub) 94(all), aP(44, 0)    8.32   10.40   20.04  96.74  93.90 112.27 pr:   1580.98, r:    1580.98
UM TTTSOLUTION  2:   2 36(sub) 79(all), mP(33, 1)    3.75    5.62    6.95  90.64 104.35  89.32 pr:    141.76, r:     141.76
UM TTTSOLUTION  3:   3 42(sub) 74(all), aP(44, 0)    3.76    6.08    7.85 104.89  99.56 107.84 pr:    159.08, r:     159.08
UM TTTSOLUTION  4:   4 43(sub) 74(all), aP(31, 0)    3.70    6.05    8.67  73.05  80.72  73.13 pr:    177.14, r:     177.14
UM TTTSOLUTION  5:   5 36(sub) 68(all), aP(44, 0)    3.72    7.60    8.02 107.00  94.25 101.63 pr:    210.11, r:     210.11
UM TTTSOLUTION  6:   6 40(sub) 67(all), aP(44, 0)    3.58    3.62    8.04 100.99  92.40 107.65 pr:     96.95, r:      96.95
Peak table: 500(sub) 723(all)
Best cell:    45 indexed, Niggli aP(44, 0):     8.32    10.40    20.04    96.74    93.90   112.27 prim:   1580.98, red:    1580.98
UM TTTSOLUTION  1:   7 129(sub) 289(all), aP(31, 0)   10.33   10.40   10.68  82.02  62.16  78.80 pr:    993.19, r:     993.19
UM TTTSOLUTION  2:   8 128(sub) 295(all), aP(31, 0)   10.32   10.81   13.90  75.76  77.76  86.81 pr:   1469.51, r:    1469.51
UM TTTSOLUTION  3:   9 120(sub) 278(all), aP(44, 0)   10.35   10.78   22.03  94.61  92.81  93.46 pr:   2439.89, r:    2439.89
UM TTTSOLUTION  4:  10 119(sub) 276(all), aP(44, 0)   10.89   13.20   15.52  99.94 101.06 110.58 pr:   1978.87, r:    1978.87
UM TTTSOLUTION  5:  11 125(sub) 264(all), aP(31, 0)   10.85   13.18   22.30  80.16  84.20  69.62 pr:   2941.34, r:    2941.34
UM TTTSOLUTION  6:  12 137(sub) 249(all), mI(41, 2)    6.58    7.96   18.79  89.64  92.53  90.41 pr:    491.23, r:     982.45
Peak table: 500(sub) 723(all)
Best cell:   129 indexed, Niggli aP(31, 0):    10.33    10.40    10.68    82.02    62.16    78.80 prim:    993.19, red:     993.19
UM TTTSOLUTION  1:  13 119(sub) 276(all), aP(44, 0)   10.89   13.20   15.52  99.94 101.06 110.58 pr:   1978.87, r:    1978.87
UM TTTSOLUTION  2:  14 120(sub) 278(all), aP(44, 0)   10.35   10.78   22.03  94.61  92.81  93.46 pr:   2439.89, r:    2439.89
UM TTTSOLUTION  3:  15 125(sub) 264(all), aP(31, 0)   10.85   13.18   22.30  80.16  84.20  69.62 pr:   2941.34, r:    2941.34
UM TTTSOLUTION  4:  16 137(sub) 256(all), mP(33, 1)    6.59    7.95   18.71  90.37  92.69  89.64 pr:    979.70, r:     979.70
UM TTTSOLUTION  5:  17 137(sub) 249(all), mI(41, 2)    6.58    7.96   18.79  89.64  92.53  90.41 pr:    491.23, r:     982.45
UM TTTSOLUTION  6:  18 123(sub) 216(all), mC(27, 2)   20.21    7.93   19.78  89.72 111.98  90.52 pr:   1469.81, r:    2939.62
UM TTTSOLUTION  7:  19 116(sub) 188(all), aP(31, 0)    7.05    7.89   10.65  70.17  78.66  85.06 pr:    546.33, r:     546.33
Peak table: 500(sub) 723(all)
Best cell:   119 indexed, Niggli aP(44, 0):    10.89    13.20    15.52    99.94   101.06   110.58 prim:   1978.87, red:    1978.87
UM TTTSOLUTION  1:  20 119(sub) 276(all), aP(44, 0)   10.89   13.20   15.52  99.94 101.06 110.58 pr:   1978.87, r:    1978.87
UM TTTSOLUTION  2:  21 120(sub) 278(all), aP(44, 0)   10.35   10.78   22.03  94.61  92.81  93.46 pr:   2439.89, r:    2439.89
UM TTTSOLUTION  3:  22 125(sub) 264(all), aP(31, 0)   10.85   13.18   22.30  80.16  84.20  69.62 pr:   2941.34, r:    2941.34
UM TTTSOLUTION  4:  23 137(sub) 256(all), mP(33, 1)    6.59    7.95   18.71  90.37  92.69  89.64 pr:    979.70, r:     979.70
UM TTTSOLUTION  5:  24 137(sub) 249(all), mI(41, 2)    6.58    7.96   18.79  89.64  92.53  90.41 pr:    491.23, r:     982.45
UM TTTSOLUTION  6:  25 123(sub) 216(all), mC(27, 2)   20.21    7.93   19.78  89.72 111.98  90.52 pr:   1469.81, r:    2939.62
UM TTTSOLUTION  7:  26 116(sub) 188(all), aP(31, 0)    7.05    7.89   10.65  70.17  78.66  85.06 pr:    546.33, r:     546.33
Peak table: 500(sub) 723(all)
Best cell:   119 indexed, Niggli aP(44, 0):    10.89    13.20    15.52    99.94   101.06   110.58 prim:   1978.87, red:    1978.87
UM TTTSOLUTION  1:  27 119(sub) 276(all), aP(44, 0)   10.89   13.20   15.52  99.94 101.06 110.58 pr:   1978.87, r:    1978.87
UM TTTSOLUTION  2:  28 120(sub) 278(all), aP(44, 0)   10.35   10.78   22.03  94.61  92.81  93.46 pr:   2439.89, r:    2439.89
UM TTTSOLUTION  3:  29 125(sub) 264(all), aP(31, 0)   10.85   13.18   22.30  80.16  84.20  69.62 pr:   2941.34, r:    2941.34
UM TTTSOLUTION  4:  30 137(sub) 256(all), mP(33, 1)    6.59    7.95   18.71  90.37  92.69  89.64 pr:    979.70, r:     979.70
UM TTTSOLUTION  5:  31 137(sub) 249(all), mI(41, 2)    6.58    7.96   18.79  89.64  92.53  90.41 pr:    491.23, r:     982.45
UM TTTSOLUTION  6:  32 123(sub) 216(all), mC(27, 2)   20.21    7.93   19.78  89.72 111.98  90.52 pr:   1469.81, r:    2939.62
UM TTTSOLUTION  7:  33 116(sub) 188(all), aP(31, 0)    7.05    7.89   10.65  70.17  78.66  85.06 pr:    546.33, r:     546.33
Peak table: 500(sub) 723(all)
Best cell:   119 indexed, Niggli aP(44, 0):    10.89    13.20    15.52    99.94   101.06   110.58 prim:   1978.87, red:    1978.87
UM TTTSOLUTION  1:  34 135(sub) 290(all), aP(44, 0)   10.38   10.80   17.83  91.87 100.35  92.99 pr:   1963.04, r:    1963.04
UM TTTSOLUTION  2:  35 120(sub) 278(all), aP(44, 0)   10.35   10.78   22.03  94.61  92.81  93.46 pr:   2439.89, r:    2439.89
UM TTTSOLUTION  3:  36 129(sub) 264(all), mI(39, 2)   13.17    7.88   19.63  89.77 107.05  89.95 pr:    974.13, r:    1948.27
UM TTTSOLUTION  4:  37 125(sub) 264(all), aP(31, 0)   10.85   13.18   22.30  80.16  84.20  69.62 pr:   2941.34, r:    2941.34
UM TTTSOLUTION  5:  38 137(sub) 249(all), mI(41, 2)    6.58    7.96   18.79  89.64  92.53  90.41 pr:    491.23, r:     982.45
UM TTTSOLUTION  6:  39 123(sub) 216(all), mC(27, 2)   20.21    7.93   19.78  89.72 111.98  90.52 pr:   1469.81, r:    2939.62
UM TTTSOLUTION  7:  40 116(sub) 188(all), aP(31, 0)    7.05    7.89   10.65  70.17  78.66  85.06 pr:    546.33, r:     546.33
Peak table: 500(sub) 723(all)
Best cell:   135 indexed, Niggli aP(44, 0):    10.38    10.80    17.83    91.87   100.35    92.99 prim:   1963.04, red:    1963.04
UM TTTSOLUTION  1:  41 135(sub) 290(all), aP(44, 0)   10.38   10.80   17.83  91.87 100.35  92.99 pr:   1963.04, r:    1963.04
UM TTTSOLUTION  2:  42 120(sub) 278(all), aP(44, 0)   10.35   10.78   22.03  94.61  92.81  93.46 pr:   2439.89, r:    2439.89
UM TTTSOLUTION  3:  43 129(sub) 264(all), mI(39, 2)   13.17    7.88   19.63  89.77 107.05  89.95 pr:    974.13, r:    1948.27
UM TTTSOLUTION  4:  44 125(sub) 264(all), aP(31, 0)   10.85   13.18   22.30  80.16  84.20  69.62 pr:   2941.34, r:    2941.34
UM TTTSOLUTION  5:  45 137(sub) 249(all), mI(41, 2)    6.58    7.96   18.79  89.64  92.53  90.41 pr:    491.23, r:     982.45
UM TTTSOLUTION  6:  46 123(sub) 216(all), mC(27, 2)   20.21    7.93   19.78  89.72 111.98  90.52 pr:   1469.81, r:    2939.62
UM TTTSOLUTION  7:  47 116(sub) 188(all), aP(31, 0)    7.05    7.89   10.65  70.17  78.66  85.06 pr:    546.33, r:     546.33
Peak table: 500(sub) 723(all)
Best cell:   135 indexed, Niggli aP(44, 0):    10.38    10.80    17.83    91.87   100.35    92.99 prim:   1963.04, red:    1963.04
UM TTTSOLUTION  1:  48 135(sub) 290(all), aP(44, 0)   10.38   10.80   17.83  91.87 100.35  92.99 pr:   1963.04, r:    1963.04
UM TTTSOLUTION  2:  49 120(sub) 278(all), aP(44, 0)   10.35   10.78   22.03  94.61  92.81  93.46 pr:   2439.89, r:    2439.89
UM TTTSOLUTION  3:  50 129(sub) 264(all), mI(39, 2)   13.17    7.88   19.63  89.77 107.05  89.95 pr:    974.13, r:    1948.27
UM TTTSOLUTION  4:  51 125(sub) 264(all), aP(31, 0)   10.85   13.18   22.30  80.16  84.20  69.62 pr:   2941.34, r:    2941.34
UM TTTSOLUTION  5:  52 137(sub) 249(all), mI(41, 2)    6.58    7.96   18.79  89.64  92.53  90.41 pr:    491.23, r:     982.45
UM TTTSOLUTION  6:  53 123(sub) 216(all), mC(27, 2)   20.21    7.93   19.78  89.72 111.98  90.52 pr:   1469.81, r:    2939.62
UM TTTSOLUTION  7:  54 116(sub) 188(all), aP(31, 0)    7.05    7.89   10.65  70.17  78.66  85.06 pr:    546.33, r:     546.33
Peak table: 500(sub) 723(all)
Best cell:   135 indexed, Niggli aP(44, 0):    10.38    10.80    17.83    91.87   100.35    92.99 prim:   1963.04, red:    1963.04
UM TTTSOLUTION  1:  55 135(sub) 290(all), aP(44, 0)   10.38   10.80   17.83  91.87 100.35  92.99 pr:   1963.04, r:    1963.04
UM TTTSOLUTION  2:  56 120(sub) 278(all), aP(44, 0)   10.35   10.78   22.03  94.61  92.81  93.46 pr:   2439.89, r:    2439.89
UM TTTSOLUTION  3:  57 129(sub) 264(all), mI(39, 2)   13.17    7.88   19.63  89.77 107.05  89.95 pr:    974.13, r:    1948.27
UM TTTSOLUTION  4:  58 125(sub) 264(all), aP(31, 0)   10.85   13.18   22.30  80.16  84.20  69.62 pr:   2941.34, r:    2941.34
UM TTTSOLUTION  5:  59 137(sub) 249(all), mI(41, 2)    6.58    7.96   18.79  89.64  92.53  90.41 pr:    491.23, r:     982.45
UM TTTSOLUTION  6:  60 123(sub) 216(all), mC(27, 2)   20.21    7.93   19.78  89.72 111.98  90.52 pr:   1469.81, r:    2939.62
UM TTTSOLUTION  7:  61 116(sub) 188(all), aP(31, 0)    7.05    7.89   10.65  70.17  78.66  85.06 pr:    546.33, r:     546.33
Peak table: 500(sub) 723(all)
Best cell:   135 indexed, Niggli aP(44, 0):    10.38    10.80    17.83    91.87   100.35    92.99 prim:   1963.04, red:    1963.04
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  62 135(sub) 290(all), aP(44, 0)   10.38   10.80   17.83  91.87 100.35  92.99 pr:   1963.04, r:    1963.04
UM TTTSOLUTION  2:  63 120(sub) 278(all), aP(44, 0)   10.35   10.78   22.03  94.61  92.81  93.46 pr:   2439.89, r:    2439.89
UM TTTSOLUTION  3:  64 129(sub) 264(all), mI(39, 2)   13.17    7.88   19.63  89.77 107.05  89.95 pr:    974.13, r:    1948.27
UM TTTSOLUTION  4:  65 125(sub) 264(all), aP(31, 0)   10.85   13.18   22.30  80.16  84.20  69.62 pr:   2941.34, r:    2941.34
UM TTTSOLUTION  5:  66 137(sub) 249(all), mI(41, 2)    6.58    7.96   18.79  89.64  92.53  90.41 pr:    491.23, r:     982.45
UM TTTSOLUTION  6:  67 123(sub) 216(all), mC(27, 2)   20.21    7.93   19.78  89.72 111.98  90.52 pr:   1469.81, r:    2939.62
UM TTTSOLUTION  7:  68 116(sub) 188(all), aP(31, 0)    7.05    7.89   10.65  70.17  78.66  85.06 pr:    546.33, r:     546.33
Peak table: 500(sub) 723(all)
Best cell:   135 indexed, Niggli aP(44, 0):    10.38    10.80    17.83    91.87   100.35    92.99 prim:   1963.04, red:    1963.04
UM TTTSOLUTION  1:  69 135(sub) 290(all), aP(44, 0)   10.38   10.80   17.83  91.87 100.35  92.99 pr:   1963.04, r:    1963.04
UM TTTSOLUTION  2:  70 120(sub) 278(all), aP(44, 0)   10.35   10.78   22.03  94.61  92.81  93.46 pr:   2439.89, r:    2439.89
UM TTTSOLUTION  3:  71 129(sub) 264(all), mI(39, 2)   13.17    7.88   19.63  89.77 107.05  89.95 pr:    974.13, r:    1948.27
UM TTTSOLUTION  4:  72 125(sub) 264(all), aP(31, 0)   10.85   13.18   22.30  80.16  84.20  69.62 pr:   2941.34, r:    2941.34
UM TTTSOLUTION  5:  73 137(sub) 249(all), mI(41, 2)    6.58    7.96   18.79  89.64  92.53  90.41 pr:    491.23, r:     982.45
UM TTTSOLUTION  6:  74 123(sub) 216(all), mC(27, 2)   20.21    7.93   19.78  89.72 111.98  90.52 pr:   1469.81, r:    2939.62
UM TTTSOLUTION  7:  75 116(sub) 188(all), aP(31, 0)    7.05    7.89   10.65  70.17  78.66  85.06 pr:    546.33, r:     546.33
Peak table: 500(sub) 723(all)
Best cell:   135 indexed, Niggli aP(44, 0):    10.38    10.80    17.83    91.87   100.35    92.99 prim:   1963.04, red:    1963.04
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  76 135(sub) 290(all), aP(44, 0)   10.38   10.80   17.83  91.87 100.35  92.99 pr:   1963.04, r:    1963.04
UM TTTSOLUTION  2:  77 120(sub) 278(all), aP(44, 0)   10.35   10.78   22.03  94.61  92.81  93.46 pr:   2439.89, r:    2439.89
UM TTTSOLUTION  3:  78 129(sub) 264(all), mI(39, 2)   13.17    7.88   19.63  89.77 107.05  89.95 pr:    974.13, r:    1948.27
UM TTTSOLUTION  4:  79 125(sub) 264(all), aP(31, 0)   10.85   13.18   22.30  80.16  84.20  69.62 pr:   2941.34, r:    2941.34
UM TTTSOLUTION  5:  80 137(sub) 249(all), mI(41, 2)    6.58    7.96   18.79  89.64  92.53  90.41 pr:    491.23, r:     982.45
UM TTTSOLUTION  6:  81 123(sub) 216(all), mC(27, 2)   20.21    7.93   19.78  89.72 111.98  90.52 pr:   1469.81, r:    2939.62
UM TTTSOLUTION  7:  82 116(sub) 188(all), aP(31, 0)    7.05    7.89   10.65  70.17  78.66  85.06 pr:    546.33, r:     546.33
Peak table: 500(sub) 723(all)
Best cell:   135 indexed, Niggli aP(44, 0):    10.38    10.80    17.83    91.87   100.35    92.99 prim:   1963.04, red:    1963.04
UM TTTSOLUTION  1:  83 135(sub) 290(all), aP(44, 0)   10.38   10.80   17.83  91.87 100.35  92.99 pr:   1963.04, r:    1963.04
UM TTTSOLUTION  2:  84 120(sub) 278(all), aP(44, 0)   10.35   10.78   22.03  94.61  92.81  93.46 pr:   2439.89, r:    2439.89
UM TTTSOLUTION  3:  85 129(sub) 264(all), mI(39, 2)   13.17    7.88   19.63  89.77 107.05  89.95 pr:    974.13, r:    1948.27
UM TTTSOLUTION  4:  86 125(sub) 264(all), aP(31, 0)   10.85   13.18   22.30  80.16  84.20  69.62 pr:   2941.34, r:    2941.34
UM TTTSOLUTION  5:  87 137(sub) 249(all), mI(41, 2)    6.58    7.96   18.79  89.64  92.53  90.41 pr:    491.23, r:     982.45
UM TTTSOLUTION  6:  88 123(sub) 216(all), mC(27, 2)   20.21    7.93   19.78  89.72 111.98  90.52 pr:   1469.81, r:    2939.62
UM TTTSOLUTION  7:  89 116(sub) 188(all), aP(31, 0)    7.05    7.89   10.65  70.17  78.66  85.06 pr:    546.33, r:     546.33
Peak table: 500(sub) 723(all)
Best cell:   135 indexed, Niggli aP(44, 0):    10.38    10.80    17.83    91.87   100.35    92.99 prim:   1963.04, red:    1963.04
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  90 135(sub) 290(all), aP(44, 0)   10.38   10.80   17.83  91.87 100.35  92.99 pr:   1963.04, r:    1963.04
UM TTTSOLUTION  2:  91 120(sub) 278(all), aP(44, 0)   10.35   10.78   22.03  94.61  92.81  93.46 pr:   2439.89, r:    2439.89
UM TTTSOLUTION  3:  92 129(sub) 264(all), mI(39, 2)   13.17    7.88   19.63  89.77 107.05  89.95 pr:    974.13, r:    1948.27
UM TTTSOLUTION  4:  93 125(sub) 264(all), aP(31, 0)   10.85   13.18   22.30  80.16  84.20  69.62 pr:   2941.34, r:    2941.34
UM TTTSOLUTION  5:  94 157(sub) 259(all), mI(41, 2)    6.57    7.92   18.74  89.96  92.36  90.02 pr:    486.86, r:     973.72
UM TTTSOLUTION  6:  95 123(sub) 216(all), mC(27, 2)   20.21    7.93   19.78  89.72 111.98  90.52 pr:   1469.81, r:    2939.62
UM TTTSOLUTION  7:  96 116(sub) 188(all), aP(31, 0)    7.05    7.89   10.65  70.17  78.66  85.06 pr:    546.33, r:     546.33
Peak table: 500(sub) 723(all)
Best cell:   135 indexed, Niggli aP(44, 0):    10.38    10.80    17.83    91.87   100.35    92.99 prim:   1963.04, red:    1963.04
UM TTTSOLUTION  1:  97 135(sub) 290(all), aP(44, 0)   10.38   10.80   17.83  91.87 100.35  92.99 pr:   1963.04, r:    1963.04
UM TTTSOLUTION  2:  98 120(sub) 278(all), aP(44, 0)   10.35   10.78   22.03  94.61  92.81  93.46 pr:   2439.89, r:    2439.89
UM TTTSOLUTION  3:  99 129(sub) 264(all), mI(39, 2)   13.17    7.88   19.63  89.77 107.05  89.95 pr:    974.13, r:    1948.27
UM TTTSOLUTION  4: 100 125(sub) 264(all), aP(31, 0)   10.85   13.18   22.30  80.16  84.20  69.62 pr:   2941.34, r:    2941.34
UM TTTSOLUTION  5: 101 157(sub) 259(all), mI(41, 2)    6.57    7.92   18.74  89.96  92.36  90.02 pr:    486.86, r:     973.72
UM TTTSOLUTION  6: 102 123(sub) 216(all), mC(27, 2)   20.21    7.93   19.78  89.72 111.98  90.52 pr:   1469.81, r:    2939.62
UM TTTSOLUTION  7: 103 116(sub) 188(all), aP(31, 0)    7.05    7.89   10.65  70.17  78.66  85.06 pr:    546.33, r:     546.33
Peak table: 500(sub) 723(all)
Best cell:   135 indexed, Niggli aP(44, 0):    10.38    10.80    17.83    91.87   100.35    92.99 prim:   1963.04, red:    1963.04
Make subset: 0.00021
Make T-vectors: 0.10498
Make unit cell: 0.28481
UM TTT INFO: Volume check
Primitive unit cell refinement volume check
   UB - matrix:
       0.001199    0.000277   -0.001096   (  0.000004    0.000002    0.000001 )
      -0.001768   -0.001347   -0.000844   (  0.000006    0.000003    0.000001 )
      -0.001252    0.001880   -0.000367   (  0.000007    0.000004    0.000002 )
   M - matrix:
       0.000006    0.000000    0.000001   (  0.000000    0.000000    0.000000 )
       0.000000    0.000005    0.000000   (  0.000000    0.000000    0.000000 )
       0.000001    0.000000    0.000002   (  0.000000    0.000000    0.000000 )
    unit cell:
      10.322(17)  10.80(2)  17.84(2)        
      91.86(14)  100.24(12) 93.19(15) 
      V = 1952(6) 
   UB - matrix:
       0.001201    0.000280   -0.001097   (  0.000004    0.000002    0.000001 )
      -0.001775   -0.001350   -0.000842   (  0.000006    0.000003    0.000001 )
      -0.001257    0.001878   -0.000366   (  0.000007    0.000004    0.000002 )
   M - matrix:
       0.000006    0.000000    0.000001   (  0.000000    0.000000    0.000000 )
       0.000000    0.000005    0.000000   (  0.000000    0.000000    0.000000 )
       0.000001    0.000000    0.000002   (  0.000000    0.000000    0.000000 )
    unit cell:
      10.286(16)  10.80(2)  17.84(2)        
      91.85(14)  100.19(12) 93.29(15) 
      V = 1946(6) 
   UB - matrix:
       0.001203    0.000282   -0.001097   (  0.000004    0.000002    0.000001 )
      -0.001777   -0.001350   -0.000842   (  0.000006    0.000003    0.000001 )
      -0.001259    0.001878   -0.000365   (  0.000007    0.000004    0.000002 )
   M - matrix:
       0.000006    0.000000    0.000001   (  0.000000    0.000000    0.000000 )
       0.000000    0.000005    0.000000   (  0.000000    0.000000    0.000000 )
       0.000001    0.000000    0.000002   (  0.000000    0.000000    0.000000 )
    unit cell:
      10.272(16)  10.80(2)  17.84(2)        
      91.81(13)  100.16(12) 93.33(15) 
      V = 1944(6) 
UM TTT INFO: No smaller volume found
Primitive unit cell refinement
UB fit with 282 obs out of 723 (total:723,skipped:0) (39.00%)
   UB - matrix:
       0.001199    0.000267   -0.001095   (  0.000002    0.000001    0.000001 )
      -0.001776   -0.001339   -0.000841   (  0.000002    0.000002    0.000001 )
      -0.001236    0.001883   -0.000371   (  0.000003    0.000002    0.000002 )
   M - matrix:
       0.000006    0.000000    0.000001   (  0.000000    0.000000    0.000000 )
       0.000000    0.000005    0.000000   (  0.000000    0.000000    0.000000 )
       0.000001    0.000000    0.000002   (  0.000000    0.000000    0.000000 )
    unit cell:
      10.334(9)  10.820(10) 17.862(14)       
      91.70(7)  100.32(7)   93.34(7)   
      V = 1960(3) 
   UB - matrix:
       0.001199    0.000267   -0.001095   (  0.000002    0.000001    0.000001 )
      -0.001779   -0.001339   -0.000840   (  0.000002    0.000002    0.000001 )
      -0.001232    0.001884   -0.000372   (  0.000003    0.000002    0.000002 )
   M - matrix:
       0.000006    0.000000    0.000001   (  0.000000    0.000000    0.000000 )
       0.000000    0.000005    0.000000   (  0.000000    0.000000    0.000000 )
       0.000001    0.000000    0.000002   (  0.000000    0.000000    0.000000 )
UB fit with 289 obs out of 723 (total:723,skipped:0) (39.97%)
    unit cell:
      10.336(9)  10.816(10) 17.863(13)       
      91.61(7)  100.33(7)   93.44(7)   
      V = 1960(3) 
um TTT end at 0.560863 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 1726739344!
UM TTT INFO: Expected lattice sizes: min=2.000 max=120.000
UM TTT INFO: The intermediate cell results can 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:   1 121(sub) 289(all), aP(31, 0)   10.31   10.31   10.58  61.48  83.21  78.93 pr:    969.11, r:     969.11
UM TTTSOLUTION  2:   2 122(sub) 295(all), aP(31, 0)   10.41   10.72   13.92  75.80  77.77  86.69 pr:   1471.79, r:    1471.79
UM TTTSOLUTION  3:   3 133(sub) 259(all), mI(41, 2)    6.59    7.98   18.68  89.57  92.70  90.44 pr:    490.53, r:     981.07
Peak table: 500(sub) 723(all)
Best cell:   121 indexed, Niggli aP(31, 0):    10.31    10.31    10.58    61.48    83.21    78.93 prim:    969.11, red:     969.11
UM TTTSOLUTION  1:   4 121(sub) 289(all), aP(31, 0)   10.31   10.31   10.58  61.48  83.21  78.93 pr:    969.11, r:     969.11
UM TTTSOLUTION  2:   5 122(sub) 295(all), aP(31, 0)   10.41   10.72   13.92  75.80  77.77  86.69 pr:   1471.79, r:    1471.79
UM TTTSOLUTION  3:   6 133(sub) 259(all), mI(41, 2)    6.59    7.98   18.68  89.57  92.70  90.44 pr:    490.53, r:     981.07
Peak table: 500(sub) 723(all)
Best cell:   121 indexed, Niggli aP(31, 0):    10.31    10.31    10.58    61.48    83.21    78.93 prim:    969.11, red:     969.11
UM TTTSOLUTION  1:   7 121(sub) 289(all), aP(31, 0)   10.31   10.31   10.58  61.48  83.21  78.93 pr:    969.11, r:     969.11
UM TTTSOLUTION  2:   8 122(sub) 295(all), aP(31, 0)   10.41   10.72   13.92  75.80  77.77  86.69 pr:   1471.79, r:    1471.79
UM TTTSOLUTION  3:   9 133(sub) 259(all), mI(41, 2)    6.59    7.98   18.68  89.57  92.70  90.44 pr:    490.53, r:     981.07
Peak table: 500(sub) 723(all)
Best cell:   121 indexed, Niggli aP(31, 0):    10.31    10.31    10.58    61.48    83.21    78.93 prim:    969.11, red:     969.11
UM TTTSOLUTION  1:  10 121(sub) 289(all), aP(31, 0)   10.31   10.31   10.58  61.48  83.21  78.93 pr:    969.11, r:     969.11
UM TTTSOLUTION  2:  11 122(sub) 295(all), aP(31, 0)   10.41   10.72   13.92  75.80  77.77  86.69 pr:   1471.79, r:    1471.79
UM TTTSOLUTION  3:  12 133(sub) 259(all), mI(41, 2)    6.59    7.98   18.68  89.57  92.70  90.44 pr:    490.53, r:     981.07
Peak table: 500(sub) 723(all)
Best cell:   121 indexed, Niggli aP(31, 0):    10.31    10.31    10.58    61.48    83.21    78.93 prim:    969.11, red:     969.11
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  13 149(sub) 289(all), aP(31, 0)   10.33   10.42   10.60  82.71  62.34  78.90 pr:    990.31, r:     990.31
UM TTTSOLUTION  2:  14 144(sub) 285(all), aP(31, 0)   10.32   10.55   15.34  87.59  81.28  62.57 pr:   1464.79, r:    1464.79
UM TTTSOLUTION  3:  15 167(sub) 261(all), mI(41, 2)    6.58    7.99   18.72  90.13  92.57  89.57 pr:    491.97, r:     983.94
Peak table: 500(sub) 723(all)
Best cell:   149 indexed, Niggli aP(31, 0):    10.33    10.42    10.60    82.71    62.34    78.90 prim:    990.31, red:     990.31
UM TTTSOLUTION  1:  16 149(sub) 289(all), aP(31, 0)   10.33   10.42   10.60  82.71  62.34  78.90 pr:    990.31, r:     990.31
UM TTTSOLUTION  2:  17 144(sub) 285(all), aP(31, 0)   10.32   10.55   15.34  87.59  81.28  62.57 pr:   1464.79, r:    1464.79
UM TTTSOLUTION  3:  18 167(sub) 261(all), mI(41, 2)    6.58    7.99   18.72  90.13  92.57  89.57 pr:    491.97, r:     983.94
Peak table: 500(sub) 723(all)
Best cell:   149 indexed, Niggli aP(31, 0):    10.33    10.42    10.60    82.71    62.34    78.90 prim:    990.31, red:     990.31
UM TTTSOLUTION  1:  19 144(sub) 285(all), aP(31, 0)   10.32   10.55   15.34  87.59  81.28  62.57 pr:   1464.79, r:    1464.79
UM TTTSOLUTION  2:  20 153(sub) 270(all), mI(39, 2)   13.15    7.97   19.58  90.09 107.10  89.83 pr:    981.40, r:    1962.79
UM TTTSOLUTION  3:  21 167(sub) 261(all), mI(41, 2)    6.58    7.99   18.72  90.13  92.57  89.57 pr:    491.97, r:     983.94
Peak table: 500(sub) 723(all)
Best cell:   144 indexed, Niggli aP(31, 0):    10.32    10.55    15.34    87.59    81.28    62.57 prim:   1464.79, red:    1464.79
UM TTTSOLUTION  1:  22 144(sub) 285(all), aP(31, 0)   10.32   10.55   15.34  87.59  81.28  62.57 pr:   1464.79, r:    1464.79
UM TTTSOLUTION  2:  23 153(sub) 270(all), mI(39, 2)   13.15    7.97   19.58  90.09 107.10  89.83 pr:    981.40, r:    1962.79
UM TTTSOLUTION  3:  24 167(sub) 261(all), mI(41, 2)    6.58    7.99   18.72  90.13  92.57  89.57 pr:    491.97, r:     983.94
Peak table: 500(sub) 723(all)
Best cell:   144 indexed, Niggli aP(31, 0):    10.32    10.55    15.34    87.59    81.28    62.57 prim:   1464.79, red:    1464.79
UM TTTSOLUTION  1:  25 144(sub) 285(all), aP(31, 0)   10.32   10.55   15.34  87.59  81.28  62.57 pr:   1464.79, r:    1464.79
UM TTTSOLUTION  2:  26 153(sub) 270(all), mI(39, 2)   13.15    7.97   19.58  90.09 107.10  89.83 pr:    981.40, r:    1962.79
UM TTTSOLUTION  3:  27 167(sub) 261(all), mI(41, 2)    6.58    7.99   18.72  90.13  92.57  89.57 pr:    491.97, r:     983.94
Peak table: 500(sub) 723(all)
Best cell:   144 indexed, Niggli aP(31, 0):    10.32    10.55    15.34    87.59    81.28    62.57 prim:   1464.79, red:    1464.79
UM TTTSOLUTION  1:  28 144(sub) 285(all), aP(31, 0)   10.32   10.55   15.34  87.59  81.28  62.57 pr:   1464.79, r:    1464.79
UM TTTSOLUTION  2:  29 153(sub) 270(all), mI(39, 2)   13.15    7.97   19.58  90.09 107.10  89.83 pr:    981.40, r:    1962.79
UM TTTSOLUTION  3:  30 167(sub) 261(all), mI(41, 2)    6.58    7.99   18.72  90.13  92.57  89.57 pr:    491.97, r:     983.94
Peak table: 500(sub) 723(all)
Best cell:   144 indexed, Niggli aP(31, 0):    10.32    10.55    15.34    87.59    81.28    62.57 prim:   1464.79, red:    1464.79
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  31 144(sub) 285(all), aP(31, 0)   10.32   10.55   15.34  87.59  81.28  62.57 pr:   1464.79, r:    1464.79
UM TTTSOLUTION  2:  32 153(sub) 270(all), mI(39, 2)   13.15    7.97   19.58  90.09 107.10  89.83 pr:    981.40, r:    1962.79
UM TTTSOLUTION  3:  33 167(sub) 261(all), mI(41, 2)    6.58    7.99   18.72  90.13  92.57  89.57 pr:    491.97, r:     983.94
Peak table: 500(sub) 723(all)
Best cell:   144 indexed, Niggli aP(31, 0):    10.32    10.55    15.34    87.59    81.28    62.57 prim:   1464.79, red:    1464.79
UM TTTSOLUTION  1:  34 144(sub) 285(all), aP(31, 0)   10.32   10.55   15.34  87.59  81.28  62.57 pr:   1464.79, r:    1464.79
UM TTTSOLUTION  2:  35 153(sub) 270(all), mI(39, 2)   13.15    7.97   19.58  90.09 107.10  89.83 pr:    981.40, r:    1962.79
UM TTTSOLUTION  3:  36 167(sub) 261(all), mI(41, 2)    6.58    7.99   18.72  90.13  92.57  89.57 pr:    491.97, r:     983.94
Peak table: 500(sub) 723(all)
Best cell:   144 indexed, Niggli aP(31, 0):    10.32    10.55    15.34    87.59    81.28    62.57 prim:   1464.79, red:    1464.79
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  37 144(sub) 285(all), aP(31, 0)   10.32   10.55   15.34  87.59  81.28  62.57 pr:   1464.79, r:    1464.79
UM TTTSOLUTION  2:  38 153(sub) 270(all), mI(39, 2)   13.15    7.97   19.58  90.09 107.10  89.83 pr:    981.40, r:    1962.79
UM TTTSOLUTION  3:  39 167(sub) 261(all), mI(41, 2)    6.58    7.99   18.72  90.13  92.57  89.57 pr:    491.97, r:     983.94
Peak table: 500(sub) 723(all)
Best cell:   144 indexed, Niggli aP(31, 0):    10.32    10.55    15.34    87.59    81.28    62.57 prim:   1464.79, red:    1464.79
UM TTTSOLUTION  1:  40 144(sub) 285(all), aP(31, 0)   10.32   10.55   15.34  87.59  81.28  62.57 pr:   1464.79, r:    1464.79
UM TTTSOLUTION  2:  41 153(sub) 270(all), mI(39, 2)   13.15    7.97   19.58  90.09 107.10  89.83 pr:    981.40, r:    1962.79
UM TTTSOLUTION  3:  42 167(sub) 261(all), mI(41, 2)    6.58    7.99   18.72  90.13  92.57  89.57 pr:    491.97, r:     983.94
Peak table: 500(sub) 723(all)
Best cell:   144 indexed, Niggli aP(31, 0):    10.32    10.55    15.34    87.59    81.28    62.57 prim:   1464.79, red:    1464.79
Make subset: 0.00022
Make T-vectors: 0.09197
Make unit cell: 0.24546
UM TTT INFO: Volume check
Primitive unit cell refinement volume check
   UB - matrix:
      -0.002394    0.001370    0.001006   (  0.000009    0.000005    0.000001 )
       0.001382   -0.000500    0.001288   (  0.000006    0.000003    0.000001 )
       0.000263    0.002240   -0.000261   (  0.000009    0.000005    0.000001 )
   M - matrix:
       0.000008   -0.000003   -0.000001   (  0.000000    0.000000    0.000000 )
      -0.000003    0.000007    0.000000   (  0.000000    0.000000    0.000000 )
      -0.000001    0.000000    0.000003   (  0.000000    0.000000    0.000000 )
    unit cell:
      10.28(2)  10.56(3)  15.35(3)       
      87.71(18) 81.18(16) 62.9(2)  
      V = 1464(6) 
   UB - matrix:
      -0.002394    0.001372    0.001006   (  0.000009    0.000005    0.000001 )
       0.001378   -0.000499    0.001289   (  0.000006    0.000003    0.000001 )
       0.000278    0.002232   -0.000260   (  0.000010    0.000005    0.000001 )
   M - matrix:
       0.000008   -0.000003   -0.000001   (  0.000000    0.000000    0.000000 )
      -0.000003    0.000007    0.000000   (  0.000000    0.000000    0.000000 )
      -0.000001    0.000000    0.000003   (  0.000000    0.000000    0.000000 )
    unit cell:
      10.26(2)  10.56(3)  15.36(3)       
      87.78(18) 81.13(16) 63.1(2)  
      V = 1465(6) 
   UB - matrix:
      -0.002394    0.001374    0.001004   (  0.000008    0.000004    0.000001 )
       0.001376   -0.000500    0.001289   (  0.000006    0.000003    0.000001 )
       0.000283    0.002229   -0.000260   (  0.000009    0.000005    0.000001 )
   M - matrix:
       0.000008   -0.000003   -0.000001   (  0.000000    0.000000    0.000000 )
      -0.000003    0.000007    0.000000   (  0.000000    0.000000    0.000000 )
      -0.000001    0.000000    0.000003   (  0.000000    0.000000    0.000000 )
    unit cell:
      10.26(2)  10.57(3)  15.36(3)       
      87.79(18) 81.14(16) 63.1(2)  
      V = 1466(6) 
UM TTT INFO: No smaller volume found
Primitive unit cell refinement
UB fit with 284 obs out of 723 (total:723,skipped:0) (39.28%)
   UB - matrix:
      -0.002381    0.001361    0.001005   (  0.000003    0.000002    0.000001 )
       0.001385   -0.000501    0.001287   (  0.000003    0.000002    0.000001 )
       0.000231    0.002258   -0.000256   (  0.000004    0.000003    0.000002 )
   M - matrix:
       0.000008   -0.000003   -0.000001   (  0.000000    0.000000    0.000000 )
      -0.000003    0.000007    0.000000   (  0.000000    0.000000    0.000000 )
      -0.000001    0.000000    0.000003   (  0.000000    0.000000    0.000000 )
    unit cell:
      10.341(10) 10.543(15) 15.360(14)       
      87.76(9)   81.49(8)   62.57(12)  
      V = 1469(3) 
   UB - matrix:
      -0.002381    0.001362    0.001005   (  0.000003    0.000002    0.000001 )
       0.001385   -0.000501    0.001287   (  0.000003    0.000002    0.000001 )
       0.000231    0.002258   -0.000256   (  0.000004    0.000003    0.000002 )
   M - matrix:
       0.000008   -0.000003   -0.000001   (  0.000000    0.000000    0.000000 )
      -0.000003    0.000007    0.000000   (  0.000000    0.000000    0.000000 )
      -0.000001    0.000000    0.000003   (  0.000000    0.000000    0.000000 )
UB fit with 285 obs out of 723 (total:723,skipped:0) (39.42%)
    unit cell:
      10.343(10) 10.543(15) 15.360(14)       
      87.75(9)   81.49(8)   62.56(12)  
      V = 1469(3) 
um TTT end at 0.516460 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 1726739347!
UM TTT INFO: Expected lattice sizes: min=2.000 max=120.000
UM TTT INFO: The intermediate cell results can 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 87(sub) 128(all), aP(31, 0)    2.10    5.69    9.97  79.45  89.66  82.18 pr:    115.98, r:     115.98
Peak table: 500(sub) 723(all)
Best cell:    87 indexed, Niggli aP(31, 0):     2.10     5.69     9.97    79.45    89.66    82.18 prim:    115.98, red:     115.98
UM TTTSOLUTION  1:   2 135(sub) 285(all), aP(31, 0)    6.61   10.55   15.61  72.47  80.15  74.44 pr:    996.13, r:     996.13
UM TTTSOLUTION  2:   3 138(sub) 270(all), aP(31, 0)    6.61   10.52   22.35  85.90  83.18  74.50 pr:   1485.25, r:    1485.25
UM TTTSOLUTION  3:   4 113(sub) 243(all), aP(31, 0)   10.87   15.63   32.89  87.09  86.25  79.15 pr:   5470.36, r:    5470.36
UM TTTSOLUTION  4:   5 110(sub) 242(all), mI(41, 2)    6.59    8.00   18.60  89.97  92.84  90.06 pr:    489.31, r:     978.62
UM TTTSOLUTION  5:   6 120(sub) 231(all), aP(44, 0)   10.82   24.02   32.89  98.86  94.08  96.15 pr:   8363.41, r:    8363.41
UM TTTSOLUTION  6:   7 116(sub) 227(all), mI(41, 2)    6.59    8.10   18.73  89.08  93.28  90.23 pr:    498.96, r:     997.92
UM TTTSOLUTION  7:   8 111(sub) 215(all), aP(31, 0)   10.55   15.61   25.79  79.17  88.50  72.13 pr:   3968.83, r:    3968.83
Peak table: 500(sub) 723(all)
Best cell:   135 indexed, Niggli aP(31, 0):     6.61    10.55    15.61    72.47    80.15    74.44 prim:    996.13, red:     996.13
UM TTTSOLUTION  1:   9 135(sub) 285(all), aP(31, 0)    6.61   10.55   15.61  72.47  80.15  74.44 pr:    996.13, r:     996.13
UM TTTSOLUTION  2:  10 138(sub) 270(all), aP(31, 0)    6.61   10.52   22.35  85.90  83.18  74.50 pr:   1485.25, r:    1485.25
UM TTTSOLUTION  3:  11 123(sub) 251(all), aP(31, 0)   10.33   10.61   30.92  88.73  81.66  62.46 pr:   2969.21, r:    2969.21
UM TTTSOLUTION  4:  12 128(sub) 246(all), aP(44, 0)   10.30   10.55   23.02  91.07  93.89  96.44 pr:   2479.11, r:    2479.11
UM TTTSOLUTION  5:  13 113(sub) 243(all), aP(31, 0)   10.87   15.63   32.89  87.09  86.25  79.15 pr:   5470.36, r:    5470.36
UM TTTSOLUTION  6:  14 120(sub) 231(all), aP(44, 0)   10.82   24.02   32.89  98.86  94.08  96.15 pr:   8363.41, r:    8363.41
UM TTTSOLUTION  7:  15 132(sub) 230(all), mI(41, 2)    6.59    7.91   18.70  89.92  92.62  89.94 pr:    486.94, r:     973.88
Peak table: 500(sub) 723(all)
Best cell:   135 indexed, Niggli aP(31, 0):     6.61    10.55    15.61    72.47    80.15    74.44 prim:    996.13, red:     996.13
UM TTTSOLUTION  1:  16 135(sub) 285(all), aP(31, 0)    6.61   10.55   15.61  72.47  80.15  74.44 pr:    996.13, r:     996.13
UM TTTSOLUTION  2:  17 138(sub) 270(all), aP(31, 0)    6.61   10.52   22.35  85.90  83.18  74.50 pr:   1485.25, r:    1485.25
UM TTTSOLUTION  3:  18 123(sub) 251(all), aP(31, 0)   10.33   10.61   30.92  88.73  81.66  62.46 pr:   2969.21, r:    2969.21
UM TTTSOLUTION  4:  19 129(sub) 250(all), aP(44, 0)    6.89    8.58   10.36 113.01  99.64  98.51 pr:    540.47, r:     540.47
UM TTTSOLUTION  5:  20 128(sub) 246(all), aP(44, 0)   10.30   10.55   23.02  91.07  93.89  96.44 pr:   2479.11, r:    2479.11
UM TTTSOLUTION  6:  21 113(sub) 243(all), aP(31, 0)   10.87   15.63   32.89  87.09  86.25  79.15 pr:   5470.36, r:    5470.36
UM TTTSOLUTION  7:  22 120(sub) 231(all), aP(44, 0)   10.82   24.02   32.89  98.86  94.08  96.15 pr:   8363.41, r:    8363.41
Peak table: 500(sub) 723(all)
Best cell:   135 indexed, Niggli aP(31, 0):     6.61    10.55    15.61    72.47    80.15    74.44 prim:    996.13, red:     996.13
UM TTTSOLUTION  1:  23 135(sub) 285(all), aP(31, 0)    6.61   10.55   15.61  72.47  80.15  74.44 pr:    996.13, r:     996.13
UM TTTSOLUTION  2:  24 138(sub) 270(all), aP(31, 0)    6.61   10.52   22.35  85.90  83.18  74.50 pr:   1485.25, r:    1485.25
UM TTTSOLUTION  3:  25 123(sub) 251(all), aP(31, 0)   10.33   10.61   30.92  88.73  81.66  62.46 pr:   2969.21, r:    2969.21
UM TTTSOLUTION  4:  26 129(sub) 250(all), aP(44, 0)    6.89    8.58   10.36 113.01  99.64  98.51 pr:    540.47, r:     540.47
UM TTTSOLUTION  5:  27 128(sub) 246(all), aP(44, 0)   10.30   10.55   23.02  91.07  93.89  96.44 pr:   2479.11, r:    2479.11
UM TTTSOLUTION  6:  28 113(sub) 243(all), aP(31, 0)   10.87   15.63   32.89  87.09  86.25  79.15 pr:   5470.36, r:    5470.36
UM TTTSOLUTION  7:  29 120(sub) 231(all), aP(44, 0)   10.82   24.02   32.89  98.86  94.08  96.15 pr:   8363.41, r:    8363.41
Peak table: 500(sub) 723(all)
Best cell:   135 indexed, Niggli aP(31, 0):     6.61    10.55    15.61    72.47    80.15    74.44 prim:    996.13, red:     996.13
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  30 135(sub) 285(all), aP(31, 0)    6.61   10.55   15.61  72.47  80.15  74.44 pr:    996.13, r:     996.13
UM TTTSOLUTION  2:  31 138(sub) 270(all), aP(31, 0)    6.61   10.52   22.35  85.90  83.18  74.50 pr:   1485.25, r:    1485.25
UM TTTSOLUTION  3:  32 123(sub) 251(all), aP(31, 0)   10.33   10.61   30.92  88.73  81.66  62.46 pr:   2969.21, r:    2969.21
UM TTTSOLUTION  4:  33 128(sub) 246(all), aP(44, 0)   10.30   10.55   23.02  91.07  93.89  96.44 pr:   2479.11, r:    2479.11
UM TTTSOLUTION  5:  34 113(sub) 243(all), aP(31, 0)   10.87   15.63   32.89  87.09  86.25  79.15 pr:   5470.36, r:    5470.36
UM TTTSOLUTION  6:  35 130(sub) 237(all), mI(41, 2)    6.58    7.93   18.67  89.70  92.36  89.71 pr:    487.19, r:     974.38
UM TTTSOLUTION  7:  36 120(sub) 231(all), aP(44, 0)   10.82   24.02   32.89  98.86  94.08  96.15 pr:   8363.41, r:    8363.41
Peak table: 500(sub) 723(all)
Best cell:   135 indexed, Niggli aP(31, 0):     6.61    10.55    15.61    72.47    80.15    74.44 prim:    996.13, red:     996.13
UM TTTSOLUTION  1:  37 135(sub) 285(all), aP(31, 0)    6.61   10.55   15.61  72.47  80.15  74.44 pr:    996.13, r:     996.13
UM TTTSOLUTION  2:  38 138(sub) 270(all), aP(31, 0)    6.61   10.52   22.35  85.90  83.18  74.50 pr:   1485.25, r:    1485.25
UM TTTSOLUTION  3:  39 123(sub) 251(all), aP(31, 0)   10.33   10.61   30.92  88.73  81.66  62.46 pr:   2969.21, r:    2969.21
UM TTTSOLUTION  4:  40 128(sub) 246(all), aP(44, 0)   10.30   10.55   23.02  91.07  93.89  96.44 pr:   2479.11, r:    2479.11
UM TTTSOLUTION  5:  41 113(sub) 243(all), aP(31, 0)   10.87   15.63   32.89  87.09  86.25  79.15 pr:   5470.36, r:    5470.36
UM TTTSOLUTION  6:  42 130(sub) 237(all), mI(41, 2)    6.58    7.93   18.67  89.70  92.36  89.71 pr:    487.19, r:     974.38
UM TTTSOLUTION  7:  43 120(sub) 231(all), aP(44, 0)   10.82   24.02   32.89  98.86  94.08  96.15 pr:   8363.41, r:    8363.41
Peak table: 500(sub) 723(all)
Best cell:   135 indexed, Niggli aP(31, 0):     6.61    10.55    15.61    72.47    80.15    74.44 prim:    996.13, red:     996.13
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  44 131(sub) 289(all), aP(44, 0)   10.34   10.83   17.84  91.17 100.45  93.73 pr:   1958.95, r:    1958.95
UM TTTSOLUTION  2:  45 138(sub) 270(all), aP(31, 0)    6.61   10.52   22.35  85.90  83.18  74.50 pr:   1485.25, r:    1485.25
UM TTTSOLUTION  3:  46 132(sub) 256(all), mC(39, 2)   19.49    7.95   13.14  89.94 107.29  89.51 pr:    972.06, r:    1944.13
UM TTTSOLUTION  4:  47 123(sub) 251(all), aP(31, 0)   10.33   10.61   30.92  88.73  81.66  62.46 pr:   2969.21, r:    2969.21
UM TTTSOLUTION  5:  48 128(sub) 246(all), aP(44, 0)   10.30   10.55   23.02  91.07  93.89  96.44 pr:   2479.11, r:    2479.11
UM TTTSOLUTION  6:  49 113(sub) 243(all), aP(31, 0)   10.87   15.63   32.89  87.09  86.25  79.15 pr:   5470.36, r:    5470.36
UM TTTSOLUTION  7:  50 120(sub) 231(all), aP(44, 0)   10.82   24.02   32.89  98.86  94.08  96.15 pr:   8363.41, r:    8363.41
Peak table: 500(sub) 723(all)
Best cell:   131 indexed, Niggli aP(44, 0):    10.34    10.83    17.84    91.17   100.45    93.73 prim:   1958.95, red:    1958.95
UM TTTSOLUTION  1:  51 131(sub) 289(all), aP(44, 0)   10.34   10.83   17.84  91.17 100.45  93.73 pr:   1958.95, r:    1958.95
UM TTTSOLUTION  2:  52 138(sub) 270(all), aP(31, 0)    6.61   10.52   22.35  85.90  83.18  74.50 pr:   1485.25, r:    1485.25
UM TTTSOLUTION  3:  53 154(sub) 256(all), mI(41, 2)    6.60    7.97   18.67  89.76  92.63  90.57 pr:    490.33, r:     980.65
UM TTTSOLUTION  4:  54 132(sub) 256(all), mC(39, 2)   19.49    7.95   13.14  89.94 107.29  89.51 pr:    972.06, r:    1944.13
UM TTTSOLUTION  5:  55 123(sub) 251(all), aP(31, 0)   10.33   10.61   30.92  88.73  81.66  62.46 pr:   2969.21, r:    2969.21
UM TTTSOLUTION  6:  56 128(sub) 246(all), aP(44, 0)   10.30   10.55   23.02  91.07  93.89  96.44 pr:   2479.11, r:    2479.11
UM TTTSOLUTION  7:  57 113(sub) 243(all), aP(31, 0)   10.87   15.63   32.89  87.09  86.25  79.15 pr:   5470.36, r:    5470.36
Peak table: 500(sub) 723(all)
Best cell:   131 indexed, Niggli aP(44, 0):    10.34    10.83    17.84    91.17   100.45    93.73 prim:   1958.95, red:    1958.95
UM TTTSOLUTION  1:  58 131(sub) 289(all), aP(44, 0)   10.34   10.83   17.84  91.17 100.45  93.73 pr:   1958.95, r:    1958.95
UM TTTSOLUTION  2:  59 138(sub) 270(all), aP(31, 0)    6.61   10.52   22.35  85.90  83.18  74.50 pr:   1485.25, r:    1485.25
UM TTTSOLUTION  3:  60 132(sub) 256(all), mC(39, 2)   19.49    7.95   13.14  89.94 107.29  89.51 pr:    972.06, r:    1944.13
UM TTTSOLUTION  4:  61 123(sub) 251(all), aP(31, 0)   10.33   10.61   30.92  88.73  81.66  62.46 pr:   2969.21, r:    2969.21
UM TTTSOLUTION  5:  62 128(sub) 246(all), aP(44, 0)   10.30   10.55   23.02  91.07  93.89  96.44 pr:   2479.11, r:    2479.11
UM TTTSOLUTION  6:  63 113(sub) 243(all), aP(31, 0)   10.87   15.63   32.89  87.09  86.25  79.15 pr:   5470.36, r:    5470.36
UM TTTSOLUTION  7:  64 145(sub) 209(all), oI(42, 4)    6.47    7.92   18.47  90.59  90.75  89.10 pr:    473.05, r:     946.09
Peak table: 500(sub) 723(all)
Best cell:   131 indexed, Niggli aP(44, 0):    10.34    10.83    17.84    91.17   100.45    93.73 prim:   1958.95, red:    1958.95
UM TTTSOLUTION  1:  65 131(sub) 289(all), aP(44, 0)   10.34   10.83   17.84  91.17 100.45  93.73 pr:   1958.95, r:    1958.95
UM TTTSOLUTION  2:  66 138(sub) 270(all), aP(31, 0)    6.61   10.52   22.35  85.90  83.18  74.50 pr:   1485.25, r:    1485.25
UM TTTSOLUTION  3:  67 132(sub) 256(all), mC(39, 2)   19.49    7.95   13.14  89.94 107.29  89.51 pr:    972.06, r:    1944.13
UM TTTSOLUTION  4:  68 123(sub) 251(all), aP(31, 0)   10.33   10.61   30.92  88.73  81.66  62.46 pr:   2969.21, r:    2969.21
UM TTTSOLUTION  5:  69 128(sub) 246(all), aP(44, 0)   10.30   10.55   23.02  91.07  93.89  96.44 pr:   2479.11, r:    2479.11
UM TTTSOLUTION  6:  70 113(sub) 243(all), aP(31, 0)   10.87   15.63   32.89  87.09  86.25  79.15 pr:   5470.36, r:    5470.36
UM TTTSOLUTION  7:  71 145(sub) 209(all), oI(42, 4)    6.47    7.92   18.47  90.59  90.75  89.10 pr:    473.05, r:     946.09
Peak table: 500(sub) 723(all)
Best cell:   131 indexed, Niggli aP(44, 0):    10.34    10.83    17.84    91.17   100.45    93.73 prim:   1958.95, red:    1958.95
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  72 131(sub) 289(all), aP(44, 0)   10.34   10.83   17.84  91.17 100.45  93.73 pr:   1958.95, r:    1958.95
UM TTTSOLUTION  2:  73 138(sub) 270(all), aP(31, 0)    6.61   10.52   22.35  85.90  83.18  74.50 pr:   1485.25, r:    1485.25
UM TTTSOLUTION  3:  74 132(sub) 256(all), mC(39, 2)   19.49    7.95   13.14  89.94 107.29  89.51 pr:    972.06, r:    1944.13
UM TTTSOLUTION  4:  75 123(sub) 251(all), aP(31, 0)   10.33   10.61   30.92  88.73  81.66  62.46 pr:   2969.21, r:    2969.21
UM TTTSOLUTION  5:  76 128(sub) 246(all), aP(44, 0)   10.30   10.55   23.02  91.07  93.89  96.44 pr:   2479.11, r:    2479.11
UM TTTSOLUTION  6:  77 113(sub) 243(all), aP(31, 0)   10.87   15.63   32.89  87.09  86.25  79.15 pr:   5470.36, r:    5470.36
UM TTTSOLUTION  7:  78 145(sub) 209(all), oI(42, 4)    6.47    7.92   18.47  90.59  90.75  89.10 pr:    473.05, r:     946.09
Peak table: 500(sub) 723(all)
Best cell:   131 indexed, Niggli aP(44, 0):    10.34    10.83    17.84    91.17   100.45    93.73 prim:   1958.95, red:    1958.95
UM TTTSOLUTION  1:  79 131(sub) 289(all), aP(44, 0)   10.34   10.83   17.84  91.17 100.45  93.73 pr:   1958.95, r:    1958.95
UM TTTSOLUTION  2:  80 138(sub) 270(all), aP(31, 0)    6.61   10.52   22.35  85.90  83.18  74.50 pr:   1485.25, r:    1485.25
UM TTTSOLUTION  3:  81 132(sub) 256(all), mC(39, 2)   19.49    7.95   13.14  89.94 107.29  89.51 pr:    972.06, r:    1944.13
UM TTTSOLUTION  4:  82 123(sub) 251(all), aP(31, 0)   10.33   10.61   30.92  88.73  81.66  62.46 pr:   2969.21, r:    2969.21
UM TTTSOLUTION  5:  83 128(sub) 246(all), aP(44, 0)   10.30   10.55   23.02  91.07  93.89  96.44 pr:   2479.11, r:    2479.11
UM TTTSOLUTION  6:  84 113(sub) 243(all), aP(31, 0)   10.87   15.63   32.89  87.09  86.25  79.15 pr:   5470.36, r:    5470.36
UM TTTSOLUTION  7:  85 145(sub) 209(all), oI(42, 4)    6.47    7.92   18.47  90.59  90.75  89.10 pr:    473.05, r:     946.09
Peak table: 500(sub) 723(all)
Best cell:   131 indexed, Niggli aP(44, 0):    10.34    10.83    17.84    91.17   100.45    93.73 prim:   1958.95, red:    1958.95
Make subset: 0.00022
Make T-vectors: 0.09308
Make unit cell: 0.27443
UM TTT INFO: Volume check
Primitive unit cell refinement volume check
   UB - matrix:
       0.001206    0.000272   -0.001096   (  0.000004    0.000002    0.000001 )
      -0.001788   -0.001345   -0.000838   (  0.000006    0.000003    0.000001 )
      -0.001228    0.001882   -0.000378   (  0.000008    0.000004    0.000002 )
   M - matrix:
       0.000006    0.000000    0.000001   (  0.000000    0.000000    0.000000 )
       0.000000    0.000005    0.000000   (  0.000000    0.000000    0.000000 )
       0.000001    0.000000    0.000002   (  0.000000    0.000000    0.000000 )
    unit cell:
      10.305(18)  10.81(2)  17.84(2)        
      91.29(15)  100.28(13) 93.88(16) 
      V = 1949(6) 
   UB - matrix:
       0.001207    0.000276   -0.001097   (  0.000004    0.000002    0.000001 )
      -0.001788   -0.001348   -0.000838   (  0.000005    0.000003    0.000001 )
      -0.001238    0.001881   -0.000373   (  0.000007    0.000004    0.000002 )
   M - matrix:
       0.000006    0.000000    0.000001   (  0.000000    0.000000    0.000000 )
       0.000000    0.000005    0.000000   (  0.000000    0.000000    0.000000 )
       0.000001    0.000000    0.000002   (  0.000000    0.000000    0.000000 )
    unit cell:
      10.281(16)  10.80(2)  17.84(2)        
      91.43(13)  100.17(12) 93.79(14) 
      V = 1944(5) 
   UB - matrix:
       0.001205    0.000279   -0.001097   (  0.000004    0.000002    0.000001 )
      -0.001783   -0.001349   -0.000839   (  0.000005    0.000003    0.000001 )
      -0.001248    0.001879   -0.000369   (  0.000007    0.000004    0.000002 )
   M - matrix:
       0.000006    0.000000    0.000001   (  0.000000    0.000000    0.000000 )
       0.000000    0.000005    0.000000   (  0.000000    0.000000    0.000000 )
       0.000001    0.000000    0.000002   (  0.000000    0.000000    0.000000 )
    unit cell:
      10.274(16)  10.80(2)  17.84(2)        
      91.62(13)  100.15(12) 93.59(14) 
      V = 1944(5) 
UM TTT INFO: No smaller volume found
Primitive unit cell refinement
UB fit with 287 obs out of 723 (total:723,skipped:0) (39.70%)
   UB - matrix:
       0.001200    0.000266   -0.001095   (  0.000002    0.000001    0.000001 )
      -0.001780   -0.001339   -0.000840   (  0.000002    0.000002    0.000001 )
      -0.001227    0.001884   -0.000376   (  0.000003    0.000002    0.000002 )
   M - matrix:
       0.000006    0.000000    0.000001   (  0.000000    0.000000    0.000000 )
       0.000000    0.000005    0.000000   (  0.000000    0.000000    0.000000 )
       0.000001    0.000000    0.000002   (  0.000000    0.000000    0.000000 )
    unit cell:
      10.344(9)  10.817(10) 17.855(14)       
      91.49(7)  100.34(7)   93.57(7)   
      V = 1960(3) 
   UB - matrix:
       0.001199    0.000266   -0.001094   (  0.000002    0.000001    0.000001 )
      -0.001779   -0.001339   -0.000841   (  0.000002    0.000002    0.000001 )
      -0.001229    0.001883   -0.000374   (  0.000003    0.000002    0.000002 )
   M - matrix:
       0.000006    0.000000    0.000001   (  0.000000    0.000000    0.000000 )
       0.000000    0.000005    0.000000   (  0.000000    0.000000    0.000000 )
       0.000001    0.000000    0.000002   (  0.000000    0.000000    0.000000 )
UB fit with 290 obs out of 723 (total:723,skipped:0) (40.11%)
    unit cell:
      10.344(9)  10.822(10) 17.860(13)       
      91.58(7)  100.34(7)   93.50(7)   
      V = 1962(3) 
um TTT end at 0.539718 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 1726739350!
UM TTT INFO: Expected lattice sizes: min=2.000 max=120.000
UM TTT INFO: The intermediate cell results can 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 75(sub) 124(all), aP(44, 0)    5.56    7.12   10.84  98.06  93.39 106.28 pr:    406.02, r:     406.02
UM TTTSOLUTION  2:   2 58(sub) 99(all), aP(31, 0)    2.70    3.58    4.82  79.57  78.82  82.99 pr:     44.78, r:      44.78
UM TTTSOLUTION  3:   3 57(sub) 97(all), aP(44, 0)    3.42    4.48    5.46 110.46  99.12 104.05 pr:     73.29, r:      73.29
UM TTTSOLUTION  4:   4 56(sub) 95(all), aP(44, 0)    4.60    5.57    6.44 111.34  99.33 105.62 pr:    141.52, r:     141.52
UM TTTSOLUTION  5:   5 56(sub) 90(all), aP(44, 0)    2.53    3.19    4.75  95.29  92.97 107.11 pr:     36.31, r:      36.31
UM TTTSOLUTION  6:   6 53(sub) 90(all), aP(31, 0)    2.67    4.07    4.78  82.04  80.47  84.18 pr:     50.65, r:      50.65
UM TTTSOLUTION  7:   7 76(sub) 89(all), aP(44, 0)    2.54    5.93   10.90  98.88  91.66  96.72 pr:    161.20, r:     161.20
Peak table: 500(sub) 723(all)
Best cell:    75 indexed, Niggli aP(44, 0):     5.56     7.12    10.84    98.06    93.39   106.28 prim:    406.02, red:     406.02
UM TTTSOLUTION  1:   8 150(sub) 274(all), mC(39, 2)   19.57    7.95   13.16  89.88 106.95  89.77 pr:    978.73, r:    1957.46
UM TTTSOLUTION  2:   9 145(sub) 285(all), aP(31, 0)   10.28   10.58   15.39  88.09  81.41  62.43 pr:   1466.51, r:    1466.51
UM TTTSOLUTION  3:  10 155(sub) 253(all), mI(41, 2)    6.59    7.93   18.75  89.64  92.50  90.27 pr:    489.02, r:     978.05
Peak table: 500(sub) 723(all)
Best cell:   150 indexed, Niggli mC(39, 2):    19.57     7.95    13.16    89.88   106.95    89.77 prim:    978.73, red:    1957.46
UM TTTSOLUTION  1:  11 150(sub) 274(all), mC(39, 2)   19.57    7.95   13.16  89.88 106.95  89.77 pr:    978.73, r:    1957.46
UM TTTSOLUTION  2:  12 145(sub) 285(all), aP(31, 0)   10.28   10.58   15.39  88.09  81.41  62.43 pr:   1466.51, r:    1466.51
UM TTTSOLUTION  3:  13 143(sub) 203(all), oI(42, 4)    6.51    7.92   18.51  90.85  90.73  89.83 pr:    476.86, r:     953.73
Peak table: 500(sub) 723(all)
Best cell:   150 indexed, Niggli mC(39, 2):    19.57     7.95    13.16    89.88   106.95    89.77 prim:    978.73, red:    1957.46
UM TTTSOLUTION  1:  14 150(sub) 274(all), mC(39, 2)   19.57    7.95   13.16  89.88 106.95  89.77 pr:    978.73, r:    1957.46
UM TTTSOLUTION  2:  15 145(sub) 285(all), aP(31, 0)   10.28   10.58   15.39  88.09  81.41  62.43 pr:   1466.51, r:    1466.51
UM TTTSOLUTION  3:  16 143(sub) 203(all), oI(42, 4)    6.51    7.92   18.51  90.85  90.73  89.83 pr:    476.86, r:     953.73
Peak table: 500(sub) 723(all)
Best cell:   150 indexed, Niggli mC(39, 2):    19.57     7.95    13.16    89.88   106.95    89.77 prim:    978.73, red:    1957.46
UM TTTSOLUTION  1:  17 150(sub) 274(all), mC(39, 2)   19.57    7.95   13.16  89.88 106.95  89.77 pr:    978.73, r:    1957.46
UM TTTSOLUTION  2:  18 145(sub) 285(all), aP(31, 0)   10.28   10.58   15.39  88.09  81.41  62.43 pr:   1466.51, r:    1466.51
UM TTTSOLUTION  3:  19 143(sub) 203(all), oI(42, 4)    6.51    7.92   18.51  90.85  90.73  89.83 pr:    476.86, r:     953.73
Peak table: 500(sub) 723(all)
Best cell:   150 indexed, Niggli mC(39, 2):    19.57     7.95    13.16    89.88   106.95    89.77 prim:    978.73, red:    1957.46
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  20 150(sub) 274(all), mC(39, 2)   19.57    7.95   13.16  89.88 106.95  89.77 pr:    978.73, r:    1957.46
UM TTTSOLUTION  2:  21 155(sub) 281(all), aP(44, 0)   10.80   13.87   15.37 115.82  95.94 103.93 pr:   1953.54, r:    1953.54
UM TTTSOLUTION  3:  22 145(sub) 285(all), aP(31, 0)   10.28   10.58   15.39  88.09  81.41  62.43 pr:   1466.51, r:    1466.51
UM TTTSOLUTION  4:  23 143(sub) 203(all), oI(42, 4)    6.51    7.92   18.51  90.85  90.73  89.83 pr:    476.86, r:     953.73
Peak table: 500(sub) 723(all)
Best cell:   150 indexed, Niggli mC(39, 2):    19.57     7.95    13.16    89.88   106.95    89.77 prim:    978.73, red:    1957.46
UM TTTSOLUTION  1:  24 150(sub) 274(all), mC(39, 2)   19.57    7.95   13.16  89.88 106.95  89.77 pr:    978.73, r:    1957.46
UM TTTSOLUTION  2:  25 155(sub) 281(all), aP(44, 0)   10.80   13.87   15.37 115.82  95.94 103.93 pr:   1953.54, r:    1953.54
UM TTTSOLUTION  3:  26 145(sub) 285(all), aP(31, 0)   10.28   10.58   15.39  88.09  81.41  62.43 pr:   1466.51, r:    1466.51
UM TTTSOLUTION  4:  27 143(sub) 203(all), oI(42, 4)    6.51    7.92   18.51  90.85  90.73  89.83 pr:    476.86, r:     953.73
Peak table: 500(sub) 723(all)
Best cell:   150 indexed, Niggli mC(39, 2):    19.57     7.95    13.16    89.88   106.95    89.77 prim:    978.73, red:    1957.46
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  28 165(sub) 292(all), aP(31, 0)   10.33   10.81   13.87  75.99  77.72  86.24 pr:   1467.39, r:    1467.39
UM TTTSOLUTION  2:  29 155(sub) 281(all), aP(44, 0)   10.80   13.87   15.37 115.82  95.94 103.93 pr:   1953.54, r:    1953.54
UM TTTSOLUTION  3:  30 150(sub) 274(all), mC(39, 2)   19.57    7.95   13.16  89.88 106.95  89.77 pr:    978.73, r:    1957.46
UM TTTSOLUTION  4:  31 143(sub) 203(all), oI(42, 4)    6.51    7.92   18.51  90.85  90.73  89.83 pr:    476.86, r:     953.73
Peak table: 500(sub) 723(all)
Best cell:   165 indexed, Niggli aP(31, 0):    10.33    10.81    13.87    75.99    77.72    86.24 prim:   1467.39, red:    1467.39
UM TTTSOLUTION  1:  32 165(sub) 292(all), aP(31, 0)   10.33   10.81   13.87  75.99  77.72  86.24 pr:   1467.39, r:    1467.39
UM TTTSOLUTION  2:  33 155(sub) 281(all), aP(44, 0)   10.80   13.87   15.37 115.82  95.94 103.93 pr:   1953.54, r:    1953.54
UM TTTSOLUTION  3:  34 150(sub) 274(all), mC(39, 2)   19.57    7.95   13.16  89.88 106.95  89.77 pr:    978.73, r:    1957.46
UM TTTSOLUTION  4:  35 143(sub) 203(all), oI(42, 4)    6.51    7.92   18.51  90.85  90.73  89.83 pr:    476.86, r:     953.73
Peak table: 500(sub) 723(all)
Best cell:   165 indexed, Niggli aP(31, 0):    10.33    10.81    13.87    75.99    77.72    86.24 prim:   1467.39, red:    1467.39
UM TTTSOLUTION  1:  36 165(sub) 292(all), aP(31, 0)   10.33   10.81   13.87  75.99  77.72  86.24 pr:   1467.39, r:    1467.39
UM TTTSOLUTION  2:  37 155(sub) 281(all), aP(44, 0)   10.80   13.87   15.37 115.82  95.94 103.93 pr:   1953.54, r:    1953.54
UM TTTSOLUTION  3:  38 150(sub) 274(all), mC(39, 2)   19.57    7.95   13.16  89.88 106.95  89.77 pr:    978.73, r:    1957.46
UM TTTSOLUTION  4:  39 143(sub) 203(all), oI(42, 4)    6.51    7.92   18.51  90.85  90.73  89.83 pr:    476.86, r:     953.73
Peak table: 500(sub) 723(all)
Best cell:   165 indexed, Niggli aP(31, 0):    10.33    10.81    13.87    75.99    77.72    86.24 prim:   1467.39, red:    1467.39
UM TTTSOLUTION  1:  40 165(sub) 292(all), aP(31, 0)   10.33   10.81   13.87  75.99  77.72  86.24 pr:   1467.39, r:    1467.39
UM TTTSOLUTION  2:  41 155(sub) 281(all), aP(44, 0)   10.80   13.87   15.37 115.82  95.94 103.93 pr:   1953.54, r:    1953.54
UM TTTSOLUTION  3:  42 150(sub) 274(all), mC(39, 2)   19.57    7.95   13.16  89.88 106.95  89.77 pr:    978.73, r:    1957.46
UM TTTSOLUTION  4:  43 143(sub) 203(all), oI(42, 4)    6.51    7.92   18.51  90.85  90.73  89.83 pr:    476.86, r:     953.73
Peak table: 500(sub) 723(all)
Best cell:   165 indexed, Niggli aP(31, 0):    10.33    10.81    13.87    75.99    77.72    86.24 prim:   1467.39, red:    1467.39
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  44 165(sub) 292(all), aP(31, 0)   10.33   10.81   13.87  75.99  77.72  86.24 pr:   1467.39, r:    1467.39
UM TTTSOLUTION  2:  45 155(sub) 281(all), aP(44, 0)   10.80   13.87   15.37 115.82  95.94 103.93 pr:   1953.54, r:    1953.54
UM TTTSOLUTION  3:  46 150(sub) 274(all), mC(39, 2)   19.57    7.95   13.16  89.88 106.95  89.77 pr:    978.73, r:    1957.46
UM TTTSOLUTION  4:  47 143(sub) 203(all), oI(42, 4)    6.51    7.92   18.51  90.85  90.73  89.83 pr:    476.86, r:     953.73
Peak table: 500(sub) 723(all)
Best cell:   165 indexed, Niggli aP(31, 0):    10.33    10.81    13.87    75.99    77.72    86.24 prim:   1467.39, red:    1467.39
UM TTTSOLUTION  1:  48 165(sub) 292(all), aP(31, 0)   10.33   10.81   13.87  75.99  77.72  86.24 pr:   1467.39, r:    1467.39
UM TTTSOLUTION  2:  49 155(sub) 281(all), aP(44, 0)   10.80   13.87   15.37 115.82  95.94 103.93 pr:   1953.54, r:    1953.54
UM TTTSOLUTION  3:  50 150(sub) 274(all), mC(39, 2)   19.57    7.95   13.16  89.88 106.95  89.77 pr:    978.73, r:    1957.46
UM TTTSOLUTION  4:  51 143(sub) 203(all), oI(42, 4)    6.51    7.92   18.51  90.85  90.73  89.83 pr:    476.86, r:     953.73
Peak table: 500(sub) 723(all)
Best cell:   165 indexed, Niggli aP(31, 0):    10.33    10.81    13.87    75.99    77.72    86.24 prim:   1467.39, red:    1467.39
Make subset: 0.00022
Make T-vectors: 0.08752
Make unit cell: 0.23718
UM TTT INFO: Volume check
Primitive unit cell refinement volume check
   UB - matrix:
      -0.001679   -0.001715    0.000342   (  0.000002    0.000006    0.000002 )
      -0.001424    0.001521   -0.001015   (  0.000002    0.000006    0.000003 )
       0.001169   -0.000679   -0.001574   (  0.000003    0.000008    0.000003 )
   M - matrix:
       0.000006   -0.000000   -0.000001   (  0.000000    0.000000    0.000000 )
      -0.000000    0.000006   -0.000001   (  0.000000    0.000000    0.000000 )
      -0.000001   -0.000001    0.000004   (  0.000000    0.000000    0.000000 )
    unit cell:
      10.309(19) 10.82(2)  13.87(3)        
      76.05(17)  77.68(16) 86.31(16) 
      V = 1467(5) 
   UB - matrix:
      -0.001678   -0.001717    0.000340   (  0.000002    0.000006    0.000002 )
      -0.001427    0.001518   -0.001012   (  0.000002    0.000006    0.000002 )
       0.001172   -0.000672   -0.001577   (  0.000003    0.000007    0.000003 )
   M - matrix:
       0.000006   -0.000000   -0.000001   (  0.000000    0.000000    0.000000 )
      -0.000000    0.000006   -0.000001   (  0.000000    0.000000    0.000000 )
      -0.000001   -0.000001    0.000004   (  0.000000    0.000000    0.000000 )
    unit cell:
      10.300(18) 10.83(2)  13.87(3)        
      76.06(17)  77.66(16) 86.38(15) 
      V = 1467(5) 
   UB - matrix:
      -0.001677   -0.001718    0.000340   (  0.000002    0.000006    0.000002 )
      -0.001429    0.001515   -0.001011   (  0.000002    0.000006    0.000003 )
       0.001173   -0.000671   -0.001577   (  0.000003    0.000008    0.000003 )
   M - matrix:
       0.000006   -0.000000   -0.000001   (  0.000000    0.000000    0.000000 )
      -0.000000    0.000006   -0.000001   (  0.000000    0.000000    0.000000 )
      -0.000001   -0.000001    0.000004   (  0.000000    0.000000    0.000000 )
    unit cell:
      10.294(19) 10.83(2)  13.88(3)        
      76.11(17)  77.65(16) 86.42(15) 
      V = 1467(5) 
UM TTT INFO: No smaller volume found
Primitive unit cell refinement
UB fit with 292 obs out of 723 (total:723,skipped:0) (40.39%)
   UB - matrix:
      -0.001681   -0.001707    0.000345   (  0.000002    0.000002    0.000001 )
      -0.001421    0.001518   -0.001018   (  0.000002    0.000002    0.000001 )
       0.001167   -0.000684   -0.001572   (  0.000003    0.000003    0.000002 )
   M - matrix:
       0.000006   -0.000000   -0.000001   (  0.000000    0.000000    0.000000 )
      -0.000000    0.000006   -0.000001   (  0.000000    0.000000    0.000000 )
      -0.000001   -0.000001    0.000004   (  0.000000    0.000000    0.000000 )
    unit cell:
      10.313(9) 10.847(10) 13.870(15)       
      76.04(9)  77.67(8)   86.24(7)   
      V = 1471(2) 
   UB - matrix:
      -0.001681   -0.001707    0.000345   (  0.000002    0.000002    0.000001 )
      -0.001421    0.001518   -0.001018   (  0.000002    0.000002    0.000001 )
       0.001167   -0.000684   -0.001572   (  0.000003    0.000003    0.000002 )
   M - matrix:
       0.000006   -0.000000   -0.000001   (  0.000000    0.000000    0.000000 )
      -0.000000    0.000006   -0.000001   (  0.000000    0.000000    0.000000 )
      -0.000001   -0.000001    0.000004   (  0.000000    0.000000    0.000000 )
UB fit with 292 obs out of 723 (total:723,skipped:0) (40.39%)
    unit cell:
      10.313(9) 10.847(10) 13.870(15)       
      76.04(9)  77.67(8)   86.24(7)   
      V = 1471(2) 
um TTT end at 0.500775 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 1726739354!
UM TTT INFO: Expected lattice sizes: min=2.000 max=120.000
UM TTT INFO: The intermediate cell results can 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:   1 129(sub) 284(all), aP(44, 0)    6.62   10.55   15.65 100.21 100.71 106.11 pr:   1001.72, r:    1001.72
UM TTTSOLUTION  2:   2 141(sub) 220(all), mI(41, 2)    6.60    8.18   18.59  89.40  92.65  90.13 pr:    501.13, r:    1002.26
Peak table: 500(sub) 723(all)
Best cell:   129 indexed, Niggli aP(44, 0):     6.62    10.55    15.65   100.21   100.71   106.11 prim:   1001.72, red:    1001.72
UM TTTSOLUTION  1:   3 144(sub) 290(all), aP(31, 0)   10.33   10.34   10.54  83.17  62.43  79.14 pr:    979.69, r:     979.69
UM TTTSOLUTION  2:   4 170(sub) 252(all), mI(41, 2)    6.58    7.94   18.64  89.83  92.33  90.31 pr:    486.63, r:     973.26
Peak table: 500(sub) 723(all)
Best cell:   144 indexed, Niggli aP(31, 0):    10.33    10.34    10.54    83.17    62.43    79.14 prim:    979.69, red:     979.69
UM TTTSOLUTION  1:   5 144(sub) 290(all), aP(31, 0)   10.33   10.34   10.54  83.17  62.43  79.14 pr:    979.69, r:     979.69
UM TTTSOLUTION  2:   6 170(sub) 252(all), mI(41, 2)    6.58    7.94   18.64  89.83  92.33  90.31 pr:    486.63, r:     973.26
Peak table: 500(sub) 723(all)
Best cell:   144 indexed, Niggli aP(31, 0):    10.33    10.34    10.54    83.17    62.43    79.14 prim:    979.69, red:     979.69
UM TTTSOLUTION  1:   7 159(sub) 289(all), aP(31, 0)   10.31   10.33   10.59  83.07  62.50  79.29 pr:    982.47, r:     982.47
UM TTTSOLUTION  2:   8 170(sub) 252(all), mI(41, 2)    6.58    7.94   18.64  89.83  92.33  90.31 pr:    486.63, r:     973.26
Peak table: 500(sub) 723(all)
Best cell:   159 indexed, Niggli aP(31, 0):    10.31    10.33    10.59    83.07    62.50    79.29 prim:    982.47, red:     982.47
UM TTTSOLUTION  1:   9 159(sub) 289(all), aP(31, 0)   10.31   10.33   10.59  83.07  62.50  79.29 pr:    982.47, r:     982.47
UM TTTSOLUTION  2:  10 170(sub) 252(all), mI(41, 2)    6.58    7.94   18.64  89.83  92.33  90.31 pr:    486.63, r:     973.26
Peak table: 500(sub) 723(all)
Best cell:   159 indexed, Niggli aP(31, 0):    10.31    10.33    10.59    83.07    62.50    79.29 prim:    982.47, red:     982.47
UM TTTSOLUTION  1:  11 159(sub) 289(all), aP(31, 0)   10.31   10.33   10.59  83.07  62.50  79.29 pr:    982.47, r:     982.47
UM TTTSOLUTION  2:  12 170(sub) 252(all), mI(41, 2)    6.58    7.94   18.64  89.83  92.33  90.31 pr:    486.63, r:     973.26
Peak table: 500(sub) 723(all)
Best cell:   159 indexed, Niggli aP(31, 0):    10.31    10.33    10.59    83.07    62.50    79.29 prim:    982.47, red:     982.47
UM TTTSOLUTION  1:  13 159(sub) 289(all), aP(31, 0)   10.31   10.33   10.59  83.07  62.50  79.29 pr:    982.47, r:     982.47
UM TTTSOLUTION  2:  14 142(sub) 292(all), aP(31, 0)   10.37   11.11   13.86  76.02  77.65  85.30 pr:   1512.27, r:    1512.27
UM TTTSOLUTION  3:  15 130(sub) 279(all), aP(44, 0)   10.84   13.17   15.61 100.16 100.91 110.30 pr:   1981.32, r:    1981.32
UM TTTSOLUTION  4:  16 170(sub) 252(all), mI(41, 2)    6.58    7.94   18.64  89.83  92.33  90.31 pr:    486.63, r:     973.26
Peak table: 500(sub) 723(all)
Best cell:   159 indexed, Niggli aP(31, 0):    10.31    10.33    10.59    83.07    62.50    79.29 prim:    982.47, red:     982.47
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  17 159(sub) 289(all), aP(31, 0)   10.31   10.33   10.59  83.07  62.50  79.29 pr:    982.47, r:     982.47
UM TTTSOLUTION  2:  18 142(sub) 292(all), aP(31, 0)   10.37   11.11   13.86  76.02  77.65  85.30 pr:   1512.27, r:    1512.27
UM TTTSOLUTION  3:  19 170(sub) 252(all), mI(41, 2)    6.58    7.94   18.64  89.83  92.33  90.31 pr:    486.63, r:     973.26
UM TTTSOLUTION  4:  20 125(sub) 240(all), mC(14, 2)   13.16   16.08   18.62  90.06  92.46  89.86 pr:   1968.68, r:    3937.36
UM TTTSOLUTION  5:  21 134(sub) 237(all), aP(31, 0)   10.32   13.88   21.71  76.07  86.21  77.61 pr:   2948.09, r:    2948.09
Peak table: 500(sub) 723(all)
Best cell:   159 indexed, Niggli aP(31, 0):    10.31    10.33    10.59    83.07    62.50    79.29 prim:    982.47, red:     982.47
UM TTTSOLUTION  1:  22 159(sub) 289(all), aP(31, 0)   10.31   10.33   10.59  83.07  62.50  79.29 pr:    982.47, r:     982.47
UM TTTSOLUTION  2:  23 142(sub) 292(all), aP(31, 0)   10.37   11.11   13.86  76.02  77.65  85.30 pr:   1512.27, r:    1512.27
UM TTTSOLUTION  3:  24 170(sub) 252(all), mI(41, 2)    6.58    7.94   18.64  89.83  92.33  90.31 pr:    486.63, r:     973.26
UM TTTSOLUTION  4:  25 125(sub) 240(all), mC(14, 2)   13.16   16.08   18.62  90.06  92.46  89.86 pr:   1968.68, r:    3937.36
UM TTTSOLUTION  5:  26 134(sub) 237(all), aP(31, 0)   10.32   13.88   21.71  76.07  86.21  77.61 pr:   2948.09, r:    2948.09
Peak table: 500(sub) 723(all)
Best cell:   159 indexed, Niggli aP(31, 0):    10.31    10.33    10.59    83.07    62.50    79.29 prim:    982.47, red:     982.47
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  27 159(sub) 289(all), aP(31, 0)   10.31   10.33   10.59  83.07  62.50  79.29 pr:    982.47, r:     982.47
UM TTTSOLUTION  2:  28 142(sub) 292(all), aP(31, 0)   10.37   11.11   13.86  76.02  77.65  85.30 pr:   1512.27, r:    1512.27
UM TTTSOLUTION  3:  29 170(sub) 252(all), mI(41, 2)    6.58    7.94   18.64  89.83  92.33  90.31 pr:    486.63, r:     973.26
UM TTTSOLUTION  4:  30 125(sub) 240(all), mC(14, 2)   13.16   16.08   18.62  90.06  92.46  89.86 pr:   1968.68, r:    3937.36
UM TTTSOLUTION  5:  31 134(sub) 237(all), aP(31, 0)   10.32   13.88   21.71  76.07  86.21  77.61 pr:   2948.09, r:    2948.09
Peak table: 500(sub) 723(all)
Best cell:   159 indexed, Niggli aP(31, 0):    10.31    10.33    10.59    83.07    62.50    79.29 prim:    982.47, red:     982.47
UM TTTSOLUTION  1:  32 159(sub) 289(all), aP(31, 0)   10.31   10.33   10.59  83.07  62.50  79.29 pr:    982.47, r:     982.47
UM TTTSOLUTION  2:  33 142(sub) 292(all), aP(31, 0)   10.37   11.11   13.86  76.02  77.65  85.30 pr:   1512.27, r:    1512.27
UM TTTSOLUTION  3:  34 170(sub) 252(all), mI(41, 2)    6.58    7.94   18.64  89.83  92.33  90.31 pr:    486.63, r:     973.26
UM TTTSOLUTION  4:  35 125(sub) 240(all), mC(14, 2)   13.16   16.08   18.62  90.06  92.46  89.86 pr:   1968.68, r:    3937.36
UM TTTSOLUTION  5:  36 134(sub) 237(all), aP(31, 0)   10.32   13.88   21.71  76.07  86.21  77.61 pr:   2948.09, r:    2948.09
Peak table: 500(sub) 723(all)
Best cell:   159 indexed, Niggli aP(31, 0):    10.31    10.33    10.59    83.07    62.50    79.29 prim:    982.47, red:     982.47
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  37 159(sub) 289(all), aP(31, 0)   10.31   10.33   10.59  83.07  62.50  79.29 pr:    982.47, r:     982.47
UM TTTSOLUTION  2:  38 142(sub) 292(all), aP(31, 0)   10.37   11.11   13.86  76.02  77.65  85.30 pr:   1512.27, r:    1512.27
UM TTTSOLUTION  3:  39 170(sub) 252(all), mI(41, 2)    6.58    7.94   18.64  89.83  92.33  90.31 pr:    486.63, r:     973.26
UM TTTSOLUTION  4:  40 125(sub) 240(all), mC(14, 2)   13.16   16.08   18.62  90.06  92.46  89.86 pr:   1968.68, r:    3937.36
UM TTTSOLUTION  5:  41 134(sub) 237(all), aP(31, 0)   10.32   13.88   21.71  76.07  86.21  77.61 pr:   2948.09, r:    2948.09
Peak table: 500(sub) 723(all)
Best cell:   159 indexed, Niggli aP(31, 0):    10.31    10.33    10.59    83.07    62.50    79.29 prim:    982.47, red:     982.47
UM TTTSOLUTION  1:  42 159(sub) 289(all), aP(31, 0)   10.31   10.33   10.59  83.07  62.50  79.29 pr:    982.47, r:     982.47
UM TTTSOLUTION  2:  43 142(sub) 292(all), aP(31, 0)   10.37   11.11   13.86  76.02  77.65  85.30 pr:   1512.27, r:    1512.27
UM TTTSOLUTION  3:  44 170(sub) 252(all), mI(41, 2)    6.58    7.94   18.64  89.83  92.33  90.31 pr:    486.63, r:     973.26
UM TTTSOLUTION  4:  45 125(sub) 240(all), mC(14, 2)   13.16   16.08   18.62  90.06  92.46  89.86 pr:   1968.68, r:    3937.36
UM TTTSOLUTION  5:  46 134(sub) 237(all), aP(31, 0)   10.32   13.88   21.71  76.07  86.21  77.61 pr:   2948.09, r:    2948.09
Peak table: 500(sub) 723(all)
Best cell:   159 indexed, Niggli aP(31, 0):    10.31    10.33    10.59    83.07    62.50    79.29 prim:    982.47, red:     982.47
Make subset: 0.00020
Make T-vectors: 0.08520
Make unit cell: 0.20610
UM TTT INFO: Volume check
Primitive unit cell refinement volume check
   UB - matrix:
      -0.000821   -0.001203   -0.001371   (  0.000002    0.000004    0.000003 )
      -0.002182    0.001780    0.000501   (  0.000003    0.000007    0.000005 )
       0.001511    0.001251   -0.002242   (  0.000003    0.000007    0.000005 )
   M - matrix:
       0.000008   -0.000001   -0.000003   (  0.000000    0.000000    0.000000 )
      -0.000001    0.000006   -0.000000   (  0.000000    0.000000    0.000000 )
      -0.000003   -0.000000    0.000007   (  0.000000    0.000000    0.000000 )
    unit cell:
      10.301(19) 10.28(2)  10.59(2)        
      83.13(16)  62.45(19) 79.42(16) 
      V = 977(3) 
   UB - matrix:
      -0.000817   -0.001203   -0.001375   (  0.000002    0.000004    0.000003 )
      -0.002185    0.001777    0.000502   (  0.000003    0.000006    0.000005 )
       0.001513    0.001257   -0.002241   (  0.000003    0.000008    0.000006 )
   M - matrix:
       0.000008   -0.000001   -0.000003   (  0.000000    0.000000    0.000000 )
      -0.000001    0.000006   -0.000000   (  0.000000    0.000000    0.000000 )
      -0.000003   -0.000000    0.000007   (  0.000000    0.000000    0.000000 )
    unit cell:
      10.294(19) 10.27(2)  10.59(2)        
      83.13(16)  62.41(19) 79.50(16) 
      V = 975(3) 
   UB - matrix:
      -0.000814   -0.001204   -0.001379   (  0.000002    0.000004    0.000003 )
      -0.002188    0.001776    0.000505   (  0.000003    0.000007    0.000005 )
       0.001514    0.001259   -0.002241   (  0.000003    0.000008    0.000006 )
   M - matrix:
       0.000008   -0.000001   -0.000003   (  0.000000    0.000000    0.000000 )
      -0.000001    0.000006   -0.000000   (  0.000000    0.000000    0.000000 )
      -0.000003   -0.000000    0.000007   (  0.000000    0.000000    0.000000 )
    unit cell:
      10.291(19) 10.27(2)  10.58(2)        
      83.16(16)  62.37(19) 79.49(16) 
      V = 974(3) 
UM TTT INFO: No smaller volume found
Primitive unit cell refinement
UB fit with 289 obs out of 723 (total:723,skipped:0) (39.97%)
   UB - matrix:
      -0.000828   -0.001199   -0.001362   (  0.000001    0.000002    0.000002 )
      -0.002180    0.001779    0.000500   (  0.000002    0.000002    0.000002 )
       0.001511    0.001231   -0.002257   (  0.000003    0.000003    0.000003 )
   M - matrix:
       0.000008   -0.000001   -0.000003   (  0.000000    0.000000    0.000000 )
      -0.000001    0.000006   -0.000000   (  0.000000    0.000000    0.000000 )
      -0.000003   -0.000000    0.000007   (  0.000000    0.000000    0.000000 )
    unit cell:
      10.312(9) 10.338(9) 10.568(10)       
      83.10(7)  62.37(9)  79.22(7)   
      V = 980(1) 
   UB - matrix:
      -0.000828   -0.001199   -0.001362   (  0.000001    0.000002    0.000002 )
      -0.002180    0.001779    0.000500   (  0.000002    0.000002    0.000002 )
       0.001511    0.001231   -0.002257   (  0.000003    0.000003    0.000003 )
   M - matrix:
       0.000008   -0.000001   -0.000003   (  0.000000    0.000000    0.000000 )
      -0.000001    0.000006   -0.000000   (  0.000000    0.000000    0.000000 )
      -0.000003   -0.000000    0.000007   (  0.000000    0.000000    0.000000 )
UB fit with 289 obs out of 723 (total:723,skipped:0) (39.97%)
    unit cell:
      10.312(9) 10.338(9) 10.568(10)       
      83.10(7)  62.37(9)  79.22(7)   
      V = 980(1) 
um TTT end at 0.469145 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 1726739357!
UM TTT INFO: Expected lattice sizes: min=2.000 max=120.000
UM TTT INFO: The intermediate cell results can 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:   1 121(sub) 227(all), mI(41, 2)    6.57    7.91   18.54  89.40  91.95  90.30 pr:    481.34, r:     962.69
Peak table: 500(sub) 723(all)
Best cell:   121 indexed, Niggli mI(41, 2):     6.57     7.91    18.54    89.40    91.95    90.30 prim:    481.34, red:     962.69
UM TTTSOLUTION  1:   2 121(sub) 227(all), mI(41, 2)    6.57    7.91   18.54  89.40  91.95  90.30 pr:    481.34, r:     962.69
Peak table: 500(sub) 723(all)
Best cell:   121 indexed, Niggli mI(41, 2):     6.57     7.91    18.54    89.40    91.95    90.30 prim:    481.34, red:     962.69
UM TTTSOLUTION  1:   3 121(sub) 227(all), mI(41, 2)    6.57    7.91   18.54  89.40  91.95  90.30 pr:    481.34, r:     962.69
Peak table: 500(sub) 723(all)
Best cell:   121 indexed, Niggli mI(41, 2):     6.57     7.91    18.54    89.40    91.95    90.30 prim:    481.34, red:     962.69
UM TTTSOLUTION  1:   4 116(sub) 289(all), aP(31, 0)   10.27   10.29   10.58  62.37  83.25  79.57 pr:    973.08, r:     973.08
UM TTTSOLUTION  2:   5 121(sub) 227(all), mI(41, 2)    6.57    7.91   18.54  89.40  91.95  90.30 pr:    481.34, r:     962.69
Peak table: 500(sub) 723(all)
Best cell:   116 indexed, Niggli aP(31, 0):    10.27    10.29    10.58    62.37    83.25    79.57 prim:    973.08, red:     973.08
UM TTTSOLUTION  1:   6 116(sub) 289(all), aP(31, 0)   10.27   10.29   10.58  62.37  83.25  79.57 pr:    973.08, r:     973.08
UM TTTSOLUTION  2:   7 121(sub) 227(all), mI(41, 2)    6.57    7.91   18.54  89.40  91.95  90.30 pr:    481.34, r:     962.69
Peak table: 500(sub) 723(all)
Best cell:   116 indexed, Niggli aP(31, 0):    10.27    10.29    10.58    62.37    83.25    79.57 prim:    973.08, red:     973.08
UM TTTSOLUTION  1:   8 116(sub) 289(all), aP(31, 0)   10.27   10.29   10.58  62.37  83.25  79.57 pr:    973.08, r:     973.08
UM TTTSOLUTION  2:   9 121(sub) 227(all), mI(41, 2)    6.57    7.91   18.54  89.40  91.95  90.30 pr:    481.34, r:     962.69
Peak table: 500(sub) 723(all)
Best cell:   116 indexed, Niggli aP(31, 0):    10.27    10.29    10.58    62.37    83.25    79.57 prim:    973.08, red:     973.08
UM TTTSOLUTION  1:  10 116(sub) 289(all), aP(31, 0)   10.27   10.29   10.58  62.37  83.25  79.57 pr:    973.08, r:     973.08
UM TTTSOLUTION  2:  11 134(sub) 257(all), mI(41, 2)    6.59    8.01   18.69  89.72  92.59  90.50 pr:    492.04, r:     984.08
Peak table: 500(sub) 723(all)
Best cell:   116 indexed, Niggli aP(31, 0):    10.27    10.29    10.58    62.37    83.25    79.57 prim:    973.08, red:     973.08
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  12 134(sub) 257(all), mI(41, 2)    6.59    8.01   18.69  89.72  92.59  90.50 pr:    492.04, r:     984.08
UM TTTSOLUTION  2:  13 120(sub) 259(all), mI(39, 2)   13.14    7.90   19.55  89.32 107.16  90.09 pr:    969.77, r:    1939.54
Peak table: 500(sub) 723(all)
Best cell:   134 indexed, Niggli mI(41, 2):     6.59     8.01    18.69    89.72    92.59    90.50 prim:    492.04, red:     984.08
UM TTTSOLUTION  1:  14 134(sub) 257(all), mI(41, 2)    6.59    8.01   18.69  89.72  92.59  90.50 pr:    492.04, r:     984.08
UM TTTSOLUTION  2:  15 120(sub) 259(all), mI(39, 2)   13.14    7.90   19.55  89.32 107.16  90.09 pr:    969.77, r:    1939.54
Peak table: 500(sub) 723(all)
Best cell:   134 indexed, Niggli mI(41, 2):     6.59     8.01    18.69    89.72    92.59    90.50 prim:    492.04, red:     984.08
UM TTTSOLUTION  1:  16 134(sub) 257(all), mI(41, 2)    6.59    8.01   18.69  89.72  92.59  90.50 pr:    492.04, r:     984.08
UM TTTSOLUTION  2:  17 120(sub) 259(all), mI(39, 2)   13.14    7.90   19.55  89.32 107.16  90.09 pr:    969.77, r:    1939.54
Peak table: 500(sub) 723(all)
Best cell:   134 indexed, Niggli mI(41, 2):     6.59     8.01    18.69    89.72    92.59    90.50 prim:    492.04, red:     984.08
UM TTTSOLUTION  1:  18 134(sub) 257(all), mI(41, 2)    6.59    8.01   18.69  89.72  92.59  90.50 pr:    492.04, r:     984.08
UM TTTSOLUTION  2:  19 120(sub) 259(all), mI(39, 2)   13.14    7.90   19.55  89.32 107.16  90.09 pr:    969.77, r:    1939.54
Peak table: 500(sub) 723(all)
Best cell:   134 indexed, Niggli mI(41, 2):     6.59     8.01    18.69    89.72    92.59    90.50 prim:    492.04, red:     984.08
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  20 148(sub) 267(all), mI(41, 2)    6.59    7.96   18.72  89.82  92.40  89.81 pr:    491.06, r:     982.12
UM TTTSOLUTION  2:  21 120(sub) 259(all), mI(39, 2)   13.14    7.90   19.55  89.32 107.16  90.09 pr:    969.77, r:    1939.54
Peak table: 500(sub) 723(all)
Best cell:   148 indexed, Niggli mI(41, 2):     6.59     7.96    18.72    89.82    92.40    89.81 prim:    491.06, red:     982.12
UM TTTSOLUTION  1:  22 148(sub) 267(all), mI(41, 2)    6.59    7.96   18.72  89.82  92.40  89.81 pr:    491.06, r:     982.12
UM TTTSOLUTION  2:  23 120(sub) 259(all), mI(39, 2)   13.14    7.90   19.55  89.32 107.16  90.09 pr:    969.77, r:    1939.54
Peak table: 500(sub) 723(all)
Best cell:   148 indexed, Niggli mI(41, 2):     6.59     7.96    18.72    89.82    92.40    89.81 prim:    491.06, red:     982.12
UM TTTSOLUTION  1:  24 148(sub) 267(all), mI(41, 2)    6.59    7.96   18.72  89.82  92.40  89.81 pr:    491.06, r:     982.12
UM TTTSOLUTION  2:  25 120(sub) 259(all), mI(39, 2)   13.14    7.90   19.55  89.32 107.16  90.09 pr:    969.77, r:    1939.54
Peak table: 500(sub) 723(all)
Best cell:   148 indexed, Niggli mI(41, 2):     6.59     7.96    18.72    89.82    92.40    89.81 prim:    491.06, red:     982.12
UM TTTSOLUTION  1:  26 148(sub) 267(all), mI(41, 2)    6.59    7.96   18.72  89.82  92.40  89.81 pr:    491.06, r:     982.12
UM TTTSOLUTION  2:  27 120(sub) 259(all), mI(39, 2)   13.14    7.90   19.55  89.32 107.16  90.09 pr:    969.77, r:    1939.54
Peak table: 500(sub) 723(all)
Best cell:   148 indexed, Niggli mI(41, 2):     6.59     7.96    18.72    89.82    92.40    89.81 prim:    491.06, red:     982.12
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  28 148(sub) 267(all), mI(41, 2)    6.59    7.96   18.72  89.82  92.40  89.81 pr:    491.06, r:     982.12
UM TTTSOLUTION  2:  29 136(sub) 266(all), mC(39, 2)   19.63    7.93   13.19  89.80 106.58  89.77 pr:    983.82, r:    1967.65
Peak table: 500(sub) 723(all)
Best cell:   148 indexed, Niggli mI(41, 2):     6.59     7.96    18.72    89.82    92.40    89.81 prim:    491.06, red:     982.12
UM TTTSOLUTION  1:  30 148(sub) 267(all), mI(41, 2)    6.59    7.96   18.72  89.82  92.40  89.81 pr:    491.06, r:     982.12
UM TTTSOLUTION  2:  31 136(sub) 266(all), mC(39, 2)   19.63    7.93   13.19  89.80 106.58  89.77 pr:    983.82, r:    1967.65
Peak table: 500(sub) 723(all)
Best cell:   148 indexed, Niggli mI(41, 2):     6.59     7.96    18.72    89.82    92.40    89.81 prim:    491.06, red:     982.12
Make subset: 0.00022
Make T-vectors: 0.11624
Make unit cell: 0.26555
UM TTT INFO: Volume check
Primitive unit cell refinement volume check
   UB - matrix:
      -0.000383    0.002021   -0.001376   (  0.000006    0.000004    0.000003 )
       0.003954    0.000416    0.000505   (  0.000010    0.000006    0.000006 )
      -0.000263   -0.002754   -0.002240   (  0.000011    0.000006    0.000006 )
   M - matrix:
       0.000016    0.000002    0.000003   (  0.000000    0.000000    0.000000 )
       0.000002    0.000012    0.000004   (  0.000000    0.000000    0.000000 )
       0.000003    0.000004    0.000007   (  0.000000    0.000000    0.000000 )
    unit cell:
        6.591(17)   7.925(14) 10.578(19)       
      112.06(17)  105.65(19)  90.16(17)  
      V = 490(2) 
   UB - matrix:
      -0.000387    0.002018   -0.001380   (  0.000006    0.000003    0.000003 )
       0.003950    0.000421    0.000501   (  0.000010    0.000006    0.000005 )
      -0.000255   -0.002767   -0.002236   (  0.000011    0.000006    0.000006 )
   M - matrix:
       0.000016    0.000002    0.000003   (  0.000000    0.000000    0.000000 )
       0.000002    0.000012    0.000004   (  0.000000    0.000000    0.000000 )
       0.000003    0.000004    0.000007   (  0.000000    0.000000    0.000000 )
    unit cell:
        6.594(16)   7.906(14) 10.583(19)       
      112.11(16)  105.53(18)  90.15(17)  
      V = 489(2) 
   UB - matrix:
      -0.000392    0.002016   -0.001384   (  0.000006    0.000004    0.000003 )
       0.003948    0.000423    0.000498   (  0.000010    0.000006    0.000006 )
      -0.000251   -0.002773   -0.002233   (  0.000011    0.000006    0.000006 )
   M - matrix:
       0.000016    0.000002    0.000003   (  0.000000    0.000000    0.000000 )
       0.000002    0.000012    0.000004   (  0.000000    0.000000    0.000000 )
       0.000003    0.000004    0.000007   (  0.000000    0.000000    0.000000 )
    unit cell:
        6.595(17)   7.894(14) 10.58(2)        
      112.11(17)  105.48(19)  90.11(18) 
      V = 489(2) 
UM TTT INFO: No smaller volume found
Primitive unit cell refinement
UB fit with 291 obs out of 723 (total:723,skipped:0) (40.25%)
   UB - matrix:
      -0.000371    0.002027   -0.001362   (  0.000002    0.000003    0.000002 )
       0.003958    0.000402    0.000501   (  0.000003    0.000004    0.000002 )
      -0.000280   -0.002743   -0.002257   (  0.000003    0.000004    0.000003 )
   M - matrix:
       0.000016    0.000002    0.000003   (  0.000000    0.000000    0.000000 )
       0.000002    0.000012    0.000004   (  0.000000    0.000000    0.000000 )
       0.000003    0.000004    0.000007   (  0.000000    0.000000    0.000000 )
    unit cell:
        6.585(5)   7.951(8) 10.568(11)       
      112.26(10) 105.60(8)  90.15(8)   
      V = 489.9(8) 
   No constraint
   UB - matrix:
      -0.000310   -0.002706   -0.000680   (  0.000002    0.000003    0.000001 )
      -0.003708   -0.000153    0.000251   (  0.000002    0.000004    0.000001 )
      -0.000849    0.001614   -0.001129   (  0.000003    0.000005    0.000001 )
   M - matrix:
       0.000015    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000010   -0.000000   (  0.000000    0.000000    0.000000 )
       0.000000   -0.000000    0.000002   (  0.000000    0.000000    0.000000 )
   Constraint
   UB - matrix:
      -0.000310   -0.002706   -0.000680   (  0.000002    0.000003    0.000001 )
      -0.003708   -0.000153    0.000251   (  0.000002    0.000004    0.000001 )
      -0.000849    0.001614   -0.001129   (  0.000003    0.000005    0.000001 )
   M - matrix:
       0.000015    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000010    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000002   (  0.000000    0.000000    0.000000 )
UB fit with 263 obs out of 723 (total:723,skipped:0) (36.38%)
    unit cell:
       6.584(4)  7.958(8) 18.73(2)       
      89.71(9)  92.69(7)  90.19(7) 
      V = 980(2) 
    unit cell:
       6.595(3)  7.937(13) 18.747(14)       
      90.0      92.63(5)   90.0       
      V = 980(2) 
um TTT end at 0.584845 seconds
Writing tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7296\exp_7296_peakhunt"
WD P/CAL INFO: D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7296\exp_7296_cracker.par written
 
Instrument model: dd: 647.00, x0: 387.50, y0: 192.50, 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-53-5NH295CH3\exp_7296\exp_7296.CAP_shape' to 'D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7296\bup\exp_7296_Thu-Sep-19-11-49-32-2024.CAP_shape')
CRYSALIS INFO: No changes in tabbin file! Automatic save skipped (pWriteKM4PeakTableAndPrintTABBIN)!
594 peak differences on 328 frames put into peak table
Writing tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7296\exp_7296_peakhunt"
594 peak differences on 328 frames put into peak table
UM TTT - Duisenberg-like algorithm lattice finding - Rigaku Oxford Diffraction 2004-2024 (version: 1.6)

UM TTT INFO: random number seed 1726739375!
UM TTT INFO: Expected lattice sizes: min=2.000 max=120.000
UM TTT INFO: The intermediate cell results can 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 69(sub) 68(all), aP(31, 0)   10.33   10.40   10.57  82.75  63.77  80.40 pr:   1002.94, r:    1002.94
Peak table: 500(sub) 594(all)
Best cell:    69 indexed, Niggli aP(31, 0):    10.33    10.40    10.57    82.75    63.77    80.40 prim:   1002.94, red:    1002.94
UM TTTSOLUTION  1:   2 69(sub) 68(all), aP(31, 0)   10.33   10.40   10.57  82.75  63.77  80.40 pr:   1002.94, r:    1002.94
Peak table: 500(sub) 594(all)
Best cell:    69 indexed, Niggli aP(31, 0):    10.33    10.40    10.57    82.75    63.77    80.40 prim:   1002.94, red:    1002.94
UM TTTSOLUTION  1:   3 69(sub) 68(all), aP(31, 0)   10.33   10.40   10.57  82.75  63.77  80.40 pr:   1002.94, r:    1002.94
Peak table: 500(sub) 594(all)
Best cell:    69 indexed, Niggli aP(31, 0):    10.33    10.40    10.57    82.75    63.77    80.40 prim:   1002.94, red:    1002.94
UM TTTSOLUTION  1:   4 69(sub) 68(all), aP(31, 0)   10.33   10.40   10.57  82.75  63.77  80.40 pr:   1002.94, r:    1002.94
Peak table: 500(sub) 594(all)
Best cell:    69 indexed, Niggli aP(31, 0):    10.33    10.40    10.57    82.75    63.77    80.40 prim:   1002.94, red:    1002.94
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:   5 69(sub) 68(all), aP(31, 0)   10.33   10.40   10.57  82.75  63.77  80.40 pr:   1002.94, r:    1002.94
Peak table: 500(sub) 594(all)
Best cell:    69 indexed, Niggli aP(31, 0):    10.33    10.40    10.57    82.75    63.77    80.40 prim:   1002.94, red:    1002.94
UM TTTSOLUTION  1:   6 69(sub) 68(all), aP(31, 0)   10.33   10.40   10.57  82.75  63.77  80.40 pr:   1002.94, r:    1002.94
Peak table: 500(sub) 594(all)
Best cell:    69 indexed, Niggli aP(31, 0):    10.33    10.40    10.57    82.75    63.77    80.40 prim:   1002.94, red:    1002.94
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:   7 69(sub) 68(all), aP(31, 0)   10.33   10.40   10.57  82.75  63.77  80.40 pr:   1002.94, r:    1002.94
Peak table: 500(sub) 594(all)
Best cell:    69 indexed, Niggli aP(31, 0):    10.33    10.40    10.57    82.75    63.77    80.40 prim:   1002.94, red:    1002.94
UM TTTSOLUTION  1:   8 69(sub) 68(all), aP(31, 0)   10.33   10.40   10.57  82.75  63.77  80.40 pr:   1002.94, r:    1002.94
Peak table: 500(sub) 594(all)
Best cell:    69 indexed, Niggli aP(31, 0):    10.33    10.40    10.57    82.75    63.77    80.40 prim:   1002.94, red:    1002.94
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:   9 69(sub) 68(all), aP(31, 0)   10.33   10.40   10.57  82.75  63.77  80.40 pr:   1002.94, r:    1002.94
Peak table: 500(sub) 594(all)
Best cell:    69 indexed, Niggli aP(31, 0):    10.33    10.40    10.57    82.75    63.77    80.40 prim:   1002.94, red:    1002.94
UM TTTSOLUTION  1:  10 69(sub) 68(all), aP(31, 0)   10.33   10.40   10.57  82.75  63.77  80.40 pr:   1002.94, r:    1002.94
Peak table: 500(sub) 594(all)
Best cell:    69 indexed, Niggli aP(31, 0):    10.33    10.40    10.57    82.75    63.77    80.40 prim:   1002.94, red:    1002.94
Make subset: 0.00020
Make T-vectors: 0.08753
Make unit cell: 0.15569
UM TTT INFO: Volume check
Primitive unit cell refinement volume check
UB fit with 67 obs out of 594 (total:594,skipped:0) (11.28%)
   UB - matrix:
      -0.000815   -0.001218   -0.001368   (  0.000002    0.000003    0.000001 )
      -0.002131    0.001729    0.000414   (  0.000002    0.000004    0.000001 )
       0.001499    0.001240   -0.002233   (  0.000003    0.000005    0.000001 )
   M - matrix:
       0.000007   -0.000001   -0.000003   (  0.000000    0.000000    0.000000 )
      -0.000001    0.000006   -0.000000   (  0.000000    0.000000    0.000000 )
      -0.000003   -0.000000    0.000007   (  0.000000    0.000000    0.000000 )
    unit cell:
      10.33(2)  10.43(2) 10.54(2)        
      82.82(18) 63.9(2)  80.35(18) 
      V = 1004(4) 
UB fit with 67 obs out of 594 (total:594,skipped:0) (11.28%)
   UB - matrix:
      -0.000810   -0.001211   -0.001380   (  0.000004    0.000003    0.000004 )
      -0.002136    0.001721    0.000419   (  0.000006    0.000006    0.000007 )
       0.001492    0.001243   -0.002229   (  0.000005    0.000005    0.000006 )
   M - matrix:
       0.000007   -0.000001   -0.000003   (  0.000000    0.000000    0.000000 )
      -0.000001    0.000006   -0.000000   (  0.000000    0.000000    0.000000 )
      -0.000003   -0.000000    0.000007   (  0.000000    0.000000    0.000000 )
    unit cell:
      10.33(2)  10.43(2) 10.54(2)        
      82.82(18) 63.9(2)  80.35(18) 
      V = 1004(4) 
UB fit with 68 obs out of 594 (total:594,skipped:0) (11.45%)
   UB - matrix:
      -0.000809   -0.001210   -0.001382   (  0.000004    0.000004    0.000004 )
      -0.002136    0.001721    0.000419   (  0.000005    0.000005    0.000007 )
       0.001491    0.001242   -0.002228   (  0.000005    0.000005    0.000006 )
   M - matrix:
       0.000007   -0.000001   -0.000003   (  0.000000    0.000000    0.000000 )
      -0.000001    0.000006   -0.000000   (  0.000000    0.000000    0.000000 )
      -0.000003   -0.000000    0.000007   (  0.000000    0.000000    0.000000 )
    unit cell:
      10.33(2)  10.44(2) 10.54(2)        
      82.82(18) 63.9(2)  80.32(18) 
      V = 1005(4) 
UM TTT INFO: No smaller volume found
Primitive unit cell refinement
UB fit with 67 obs out of 594 (total:594,skipped:0) (11.28%)
   UB - matrix:
      -0.000810   -0.001211   -0.001380   (  0.000004    0.000003    0.000004 )
      -0.002136    0.001721    0.000419   (  0.000006    0.000006    0.000007 )
       0.001492    0.001243   -0.002229   (  0.000005    0.000005    0.000006 )
   M - matrix:
       0.000007   -0.000001   -0.000003   (  0.000000    0.000000    0.000000 )
      -0.000001    0.000006   -0.000000   (  0.000000    0.000000    0.000000 )
      -0.000003   -0.000000    0.000007   (  0.000000    0.000000    0.000000 )
    unit cell:
      10.33(2)  10.43(2) 10.54(2)        
      82.82(18) 63.9(2)  80.35(18) 
      V = 1004(4) 
   UB - matrix:
      -0.000809   -0.001210   -0.001382   (  0.000004    0.000004    0.000004 )
      -0.002136    0.001721    0.000419   (  0.000005    0.000005    0.000007 )
       0.001491    0.001242   -0.002228   (  0.000005    0.000005    0.000006 )
   M - matrix:
       0.000007   -0.000001   -0.000003   (  0.000000    0.000000    0.000000 )
      -0.000001    0.000006   -0.000000   (  0.000000    0.000000    0.000000 )
      -0.000003   -0.000000    0.000007   (  0.000000    0.000000    0.000000 )
UB fit with 69 obs out of 594 (total:594,skipped:0) (11.62%)
    unit cell:
      10.33(2)  10.44(2) 10.54(2)        
      82.82(18) 63.9(2)  80.32(18) 
      V = 1005(4) 
   UB - matrix:
      -0.000822   -0.001207   -0.001373   (  0.000002    0.000002    0.000003 )
      -0.002177    0.001770    0.000491   (  0.000003    0.000003    0.000004 )
       0.001504    0.001246   -0.002238   (  0.000003    0.000004    0.000005 )
   M - matrix:
       0.000008   -0.000001   -0.000003   (  0.000000    0.000000    0.000000 )
      -0.000001    0.000006   -0.000000   (  0.000000    0.000000    0.000000 )
      -0.000003   -0.000000    0.000007   (  0.000000    0.000000    0.000000 )
UB fit with 284 obs out of 723 (total:723,skipped:0) (39.28%)
    unit cell:
      10.295(13) 10.306(14) 10.575(15)       
      83.26(11)  62.77(13)  79.57(11)  
      V = 980(2) 
594 peak differences on 328 frames put into peak table
UM TTT - Duisenberg-like algorithm lattice finding - Rigaku Oxford Diffraction 2004-2024 (version: 1.6)

UM TTT INFO: random number seed 1726739377!
UM TTT INFO: Expected lattice sizes: min=2.000 max=120.000
UM TTT INFO: The intermediate cell results can 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) 33(all), aP(31, 0)   50.11   62.55   63.46  68.01  71.74  86.71 pr: 174741.60, r:  174741.60
UM TTTSOLUTION  2:   2 30(sub) 30(all), aP(44, 0)   49.29   50.10   50.66  95.45 100.44 106.28 pr: 116685.13, r:  116685.13
Peak table: 500(sub) 594(all)
Best cell:    34 indexed, Niggli aP(31, 0):    50.11    62.55    63.46    68.01    71.74    86.71 prim: 174741.60, red:  174741.60
Peak table: 500(sub) 594(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 500(sub) 594(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
UM TTTSOLUTION  1:   3 38(sub) 41(all), mC(39, 2)   78.72    6.60   48.62  90.87 106.96  89.60 pr:  12081.22, r:   24162.45
UM TTTSOLUTION  2:   4 34(sub) 36(all), aP(31, 0)   22.41   49.92   50.66  66.46  82.29  79.24 pr:  50935.59, r:   50935.59
Peak table: 500(sub) 594(all)
Best cell:    38 indexed, Niggli mC(39, 2):    78.72     6.60    48.62    90.87   106.96    89.60 prim:  12081.22, red:   24162.45
UM TTTSOLUTION  1:   5 41(sub) 40(all), aP(44, 0)    6.58    6.65   13.48  96.29  92.44 117.72 pr:    516.02, r:     516.02
UM TTTSOLUTION  2:   6 38(sub) 41(all), mC(39, 2)   78.72    6.60   48.62  90.87 106.96  89.60 pr:  12081.22, r:   24162.45
UM TTTSOLUTION  3:   7 34(sub) 36(all), aP(31, 0)   22.41   49.92   50.66  66.46  82.29  79.24 pr:  50935.59, r:   50935.59
Peak table: 500(sub) 594(all)
Best cell:    41 indexed, Niggli aP(44, 0):     6.58     6.65    13.48    96.29    92.44   117.72 prim:    516.02, red:     516.02
UM TTTSOLUTION  1:   8 41(sub) 40(all), aP(44, 0)    6.58    6.65   13.48  96.29  92.44 117.72 pr:    516.02, r:     516.02
UM TTTSOLUTION  2:   9 38(sub) 41(all), mC(39, 2)   78.72    6.60   48.62  90.87 106.96  89.60 pr:  12081.22, r:   24162.45
UM TTTSOLUTION  3:  10 34(sub) 36(all), aP(31, 0)   22.41   49.92   50.66  66.46  82.29  79.24 pr:  50935.59, r:   50935.59
Peak table: 500(sub) 594(all)
Best cell:    41 indexed, Niggli aP(44, 0):     6.58     6.65    13.48    96.29    92.44   117.72 prim:    516.02, red:     516.02
UM TTTSOLUTION  1:  11 41(sub) 40(all), aP(44, 0)    6.58    6.65   13.48  96.29  92.44 117.72 pr:    516.02, r:     516.02
UM TTTSOLUTION  2:  12 38(sub) 41(all), mC(39, 2)   78.72    6.60   48.62  90.87 106.96  89.60 pr:  12081.22, r:   24162.45
UM TTTSOLUTION  3:  13 34(sub) 36(all), aP(31, 0)   22.41   49.92   50.66  66.46  82.29  79.24 pr:  50935.59, r:   50935.59
Peak table: 500(sub) 594(all)
Best cell:    41 indexed, Niggli aP(44, 0):     6.58     6.65    13.48    96.29    92.44   117.72 prim:    516.02, red:     516.02
UM TTTSOLUTION  1:  14 36(sub) 43(all), aP(44, 0)    6.36   16.26   18.73  91.60  91.07  90.54 pr:   1934.67, r:    1934.67
UM TTTSOLUTION  2:  15 38(sub) 41(all), mC(39, 2)   78.72    6.60   48.62  90.87 106.96  89.60 pr:  12081.22, r:   24162.45
UM TTTSOLUTION  3:  16 41(sub) 40(all), aP(44, 0)    6.58    6.65   13.48  96.29  92.44 117.72 pr:    516.02, r:     516.02
UM TTTSOLUTION  4:  17 34(sub) 36(all), aP(31, 0)   22.41   49.92   50.66  66.46  82.29  79.24 pr:  50935.59, r:   50935.59
Peak table: 500(sub) 594(all)
Best cell:    36 indexed, Niggli aP(44, 0):     6.36    16.26    18.73    91.60    91.07    90.54 prim:   1934.67, red:    1934.67
UM TTTSOLUTION  1:  18 50(sub) 70(all), aP(44, 0)    6.32    7.51   10.36 106.64 106.36  92.93 pr:    447.12, r:     447.12
UM TTTSOLUTION  2:  19 45(sub) 48(all), mI(41, 2)    6.48    7.71   19.34  89.63  93.46  90.35 pr:    482.38, r:     964.75
UM TTTSOLUTION  3:  20 36(sub) 43(all), aP(44, 0)    6.36   16.26   18.73  91.60  91.07  90.54 pr:   1934.67, r:    1934.67
UM TTTSOLUTION  4:  21 38(sub) 41(all), mC(39, 2)   78.72    6.60   48.62  90.87 106.96  89.60 pr:  12081.22, r:   24162.45
UM TTTSOLUTION  5:  22 35(sub) 35(all), aP(44, 0)    6.41    6.95    9.44  97.83  98.39 108.96 pr:    385.52, r:     385.52
Peak table: 500(sub) 594(all)
Best cell:    50 indexed, Niggli aP(44, 0):     6.32     7.51    10.36   106.64   106.36    92.93 prim:    447.12, red:     447.12
UM TTTSOLUTION  1:  23 47(sub) 48(all), mI(41, 2)    6.44    7.67   19.38  89.63  93.57  90.15 pr:    477.70, r:     955.40
UM TTTSOLUTION  2:  24 45(sub) 48(all), mI(41, 2)    6.48    7.71   19.34  89.63  93.46  90.35 pr:    482.38, r:     964.75
UM TTTSOLUTION  3:  25 36(sub) 43(all), aP(44, 0)    6.36   16.26   18.73  91.60  91.07  90.54 pr:   1934.67, r:    1934.67
UM TTTSOLUTION  4:  26 38(sub) 41(all), mC(39, 2)   78.72    6.60   48.62  90.87 106.96  89.60 pr:  12081.22, r:   24162.45
UM TTTSOLUTION  5:  27 37(sub) 41(all), aP(44, 0)    5.89    6.52    8.55 110.14  91.81  90.66 pr:    308.27, r:     308.27
UM TTTSOLUTION  6:  28 35(sub) 35(all), aP(44, 0)    6.41    6.95    9.44  97.83  98.39 108.96 pr:    385.52, r:     385.52
Peak table: 500(sub) 594(all)
Best cell:    47 indexed, Niggli mI(41, 2):     6.44     7.67    19.38    89.63    93.57    90.15 prim:    477.70, red:     955.40
UM TTTSOLUTION  1:  29 47(sub) 48(all), mI(41, 2)    6.44    7.67   19.38  89.63  93.57  90.15 pr:    477.70, r:     955.40
UM TTTSOLUTION  2:  30 45(sub) 48(all), mI(41, 2)    6.48    7.71   19.34  89.63  93.46  90.35 pr:    482.38, r:     964.75
UM TTTSOLUTION  3:  31 36(sub) 43(all), aP(44, 0)    6.36   16.26   18.73  91.60  91.07  90.54 pr:   1934.67, r:    1934.67
UM TTTSOLUTION  4:  32 38(sub) 41(all), mC(39, 2)   78.72    6.60   48.62  90.87 106.96  89.60 pr:  12081.22, r:   24162.45
UM TTTSOLUTION  5:  33 37(sub) 41(all), aP(44, 0)    5.89    6.52    8.55 110.14  91.81  90.66 pr:    308.27, r:     308.27
UM TTTSOLUTION  6:  34 35(sub) 35(all), aP(44, 0)    6.41    6.95    9.44  97.83  98.39 108.96 pr:    385.52, r:     385.52
Peak table: 500(sub) 594(all)
Best cell:    47 indexed, Niggli mI(41, 2):     6.44     7.67    19.38    89.63    93.57    90.15 prim:    477.70, red:     955.40
UM TTTSOLUTION  1:  35 47(sub) 48(all), mI(41, 2)    6.44    7.67   19.38  89.63  93.57  90.15 pr:    477.70, r:     955.40
UM TTTSOLUTION  2:  36 45(sub) 48(all), mI(41, 2)    6.48    7.71   19.34  89.63  93.46  90.35 pr:    482.38, r:     964.75
UM TTTSOLUTION  3:  37 36(sub) 43(all), aP(44, 0)    6.36   16.26   18.73  91.60  91.07  90.54 pr:   1934.67, r:    1934.67
UM TTTSOLUTION  4:  38 38(sub) 41(all), mC(39, 2)   78.72    6.60   48.62  90.87 106.96  89.60 pr:  12081.22, r:   24162.45
UM TTTSOLUTION  5:  39 37(sub) 41(all), aP(44, 0)    5.89    6.52    8.55 110.14  91.81  90.66 pr:    308.27, r:     308.27
UM TTTSOLUTION  6:  40 35(sub) 35(all), aP(44, 0)    6.41    6.95    9.44  97.83  98.39 108.96 pr:    385.52, r:     385.52
Peak table: 500(sub) 594(all)
Best cell:    47 indexed, Niggli mI(41, 2):     6.44     7.67    19.38    89.63    93.57    90.15 prim:    477.70, red:     955.40
UM TTTSOLUTION  1:  41 47(sub) 48(all), mI(41, 2)    6.44    7.67   19.38  89.63  93.57  90.15 pr:    477.70, r:     955.40
UM TTTSOLUTION  2:  42 45(sub) 48(all), mI(41, 2)    6.48    7.71   19.34  89.63  93.46  90.35 pr:    482.38, r:     964.75
UM TTTSOLUTION  3:  43 36(sub) 43(all), aP(44, 0)    6.36   16.26   18.73  91.60  91.07  90.54 pr:   1934.67, r:    1934.67
UM TTTSOLUTION  4:  44 38(sub) 41(all), mC(39, 2)   78.72    6.60   48.62  90.87 106.96  89.60 pr:  12081.22, r:   24162.45
UM TTTSOLUTION  5:  45 37(sub) 41(all), aP(44, 0)    5.89    6.52    8.55 110.14  91.81  90.66 pr:    308.27, r:     308.27
UM TTTSOLUTION  6:  46 35(sub) 35(all), aP(44, 0)    6.41    6.95    9.44  97.83  98.39 108.96 pr:    385.52, r:     385.52
Peak table: 500(sub) 594(all)
Best cell:    47 indexed, Niggli mI(41, 2):     6.44     7.67    19.38    89.63    93.57    90.15 prim:    477.70, red:     955.40
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  47 47(sub) 48(all), mI(41, 2)    6.44    7.67   19.38  89.63  93.57  90.15 pr:    477.70, r:     955.40
UM TTTSOLUTION  2:  48 45(sub) 48(all), mI(41, 2)    6.48    7.71   19.34  89.63  93.46  90.35 pr:    482.38, r:     964.75
UM TTTSOLUTION  3:  49 38(sub) 41(all), mC(39, 2)   78.72    6.60   48.62  90.87 106.96  89.60 pr:  12081.22, r:   24162.45
Peak table: 500(sub) 594(all)
Best cell:    47 indexed, Niggli mI(41, 2):     6.44     7.67    19.38    89.63    93.57    90.15 prim:    477.70, red:     955.40
UM TTTSOLUTION  1:  50 47(sub) 48(all), mI(41, 2)    6.44    7.67   19.38  89.63  93.57  90.15 pr:    477.70, r:     955.40
UM TTTSOLUTION  2:  51 45(sub) 48(all), mI(41, 2)    6.48    7.71   19.34  89.63  93.46  90.35 pr:    482.38, r:     964.75
UM TTTSOLUTION  3:  52 38(sub) 41(all), mC(39, 2)   78.72    6.60   48.62  90.87 106.96  89.60 pr:  12081.22, r:   24162.45
Peak table: 500(sub) 594(all)
Best cell:    47 indexed, Niggli mI(41, 2):     6.44     7.67    19.38    89.63    93.57    90.15 prim:    477.70, red:     955.40
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  53 47(sub) 48(all), mI(41, 2)    6.44    7.67   19.38  89.63  93.57  90.15 pr:    477.70, r:     955.40
UM TTTSOLUTION  2:  54 45(sub) 48(all), mI(41, 2)    6.48    7.71   19.34  89.63  93.46  90.35 pr:    482.38, r:     964.75
UM TTTSOLUTION  3:  55 48(sub) 48(all), aP(44, 0)    6.60   16.07   19.18  91.33  93.93  90.38 pr:   2027.06, r:    2027.06
UM TTTSOLUTION  4:  56 40(sub) 44(all), mC(28, 2)    6.44  151.65   10.58  89.07 106.12  89.69 pr:   4962.26, r:    9924.52
UM TTTSOLUTION  5:  57 38(sub) 41(all), mC(39, 2)   78.72    6.60   48.62  90.87 106.96  89.60 pr:  12081.22, r:   24162.45
UM TTTSOLUTION  6:  58 35(sub) 35(all), mI(43, 2)    8.47  219.41   10.50  89.74 110.35  89.47 pr:   9147.09, r:   18294.18
Peak table: 500(sub) 594(all)
Best cell:    47 indexed, Niggli mI(41, 2):     6.44     7.67    19.38    89.63    93.57    90.15 prim:    477.70, red:     955.40
UM TTTSOLUTION  1:  59 47(sub) 48(all), mI(41, 2)    6.44    7.67   19.38  89.63  93.57  90.15 pr:    477.70, r:     955.40
UM TTTSOLUTION  2:  60 45(sub) 48(all), mI(41, 2)    6.48    7.71   19.34  89.63  93.46  90.35 pr:    482.38, r:     964.75
UM TTTSOLUTION  3:  61 48(sub) 48(all), aP(44, 0)    6.60   16.07   19.18  91.33  93.93  90.38 pr:   2027.06, r:    2027.06
UM TTTSOLUTION  4:  62 48(sub) 47(all), aP(31, 0)    7.48    9.75   10.51  70.90  71.38  83.92 pr:    686.10, r:     686.10
UM TTTSOLUTION  5:  63 40(sub) 44(all), mC(28, 2)    6.44  151.65   10.58  89.07 106.12  89.69 pr:   4962.26, r:    9924.52
UM TTTSOLUTION  6:  64 39(sub) 44(all), aP(44, 0)    6.51   15.37  105.18  91.17  90.97  94.74 pr:  10488.23, r:   10488.23
UM TTTSOLUTION  7:  65 38(sub) 41(all), mC(39, 2)   78.72    6.60   48.62  90.87 106.96  89.60 pr:  12081.22, r:   24162.45
Peak table: 500(sub) 594(all)
Best cell:    47 indexed, Niggli mI(41, 2):     6.44     7.67    19.38    89.63    93.57    90.15 prim:    477.70, red:     955.40
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  66 53(sub) 65(all), mI(41, 2)    6.49    7.99   19.07  89.27  92.92  90.34 pr:    493.62, r:     987.25
UM TTTSOLUTION  2:  67 45(sub) 48(all), mI(41, 2)    6.48    7.71   19.34  89.63  93.46  90.35 pr:    482.38, r:     964.75
UM TTTSOLUTION  3:  68 48(sub) 48(all), aP(44, 0)    6.60   16.07   19.18  91.33  93.93  90.38 pr:   2027.06, r:    2027.06
UM TTTSOLUTION  4:  69 48(sub) 47(all), aP(31, 0)    7.48    9.75   10.51  70.90  71.38  83.92 pr:    686.10, r:     686.10
UM TTTSOLUTION  5:  70 40(sub) 44(all), mC(28, 2)    6.44  151.65   10.58  89.07 106.12  89.69 pr:   4962.26, r:    9924.52
UM TTTSOLUTION  6:  71 38(sub) 41(all), mC(39, 2)   78.72    6.60   48.62  90.87 106.96  89.60 pr:  12081.22, r:   24162.45
UM TTTSOLUTION  7:  72 38(sub) 37(all), mP(34, 1)    6.47  105.42   15.38  90.84  94.54  90.85 pr:  10454.19, r:   10454.19
Peak table: 500(sub) 594(all)
Best cell:    53 indexed, Niggli mI(41, 2):     6.49     7.99    19.07    89.27    92.92    90.34 prim:    493.62, red:     987.25
UM TTTSOLUTION  1:  73 53(sub) 65(all), mI(41, 2)    6.49    7.99   19.07  89.27  92.92  90.34 pr:    493.62, r:     987.25
UM TTTSOLUTION  2:  74 45(sub) 48(all), mI(41, 2)    6.48    7.71   19.34  89.63  93.46  90.35 pr:    482.38, r:     964.75
UM TTTSOLUTION  3:  75 48(sub) 48(all), aP(44, 0)    6.60   16.07   19.18  91.33  93.93  90.38 pr:   2027.06, r:    2027.06
UM TTTSOLUTION  4:  76 48(sub) 47(all), aP(31, 0)    7.48    9.75   10.51  70.90  71.38  83.92 pr:    686.10, r:     686.10
UM TTTSOLUTION  5:  77 40(sub) 44(all), mC(28, 2)    6.44  151.65   10.58  89.07 106.12  89.69 pr:   4962.26, r:    9924.52
UM TTTSOLUTION  6:  78 38(sub) 41(all), mC(39, 2)   78.72    6.60   48.62  90.87 106.96  89.60 pr:  12081.22, r:   24162.45
UM TTTSOLUTION  7:  79 38(sub) 37(all), mP(34, 1)    6.47  105.42   15.38  90.84  94.54  90.85 pr:  10454.19, r:   10454.19
Peak table: 500(sub) 594(all)
Best cell:    53 indexed, Niggli mI(41, 2):     6.49     7.99    19.07    89.27    92.92    90.34 prim:    493.62, red:     987.25
UM TTTSOLUTION  1:  80 53(sub) 65(all), mI(41, 2)    6.49    7.99   19.07  89.27  92.92  90.34 pr:    493.62, r:     987.25
UM TTTSOLUTION  2:  81 45(sub) 48(all), mI(41, 2)    6.48    7.71   19.34  89.63  93.46  90.35 pr:    482.38, r:     964.75
UM TTTSOLUTION  3:  82 48(sub) 48(all), aP(44, 0)    6.60   16.07   19.18  91.33  93.93  90.38 pr:   2027.06, r:    2027.06
UM TTTSOLUTION  4:  83 48(sub) 47(all), aP(31, 0)    7.48    9.75   10.51  70.90  71.38  83.92 pr:    686.10, r:     686.10
UM TTTSOLUTION  5:  84 40(sub) 44(all), mC(28, 2)    6.44  151.65   10.58  89.07 106.12  89.69 pr:   4962.26, r:    9924.52
UM TTTSOLUTION  6:  85 38(sub) 41(all), mC(39, 2)   78.72    6.60   48.62  90.87 106.96  89.60 pr:  12081.22, r:   24162.45
UM TTTSOLUTION  7:  86 38(sub) 37(all), mP(34, 1)    6.47  105.42   15.38  90.84  94.54  90.85 pr:  10454.19, r:   10454.19
Peak table: 500(sub) 594(all)
Best cell:    53 indexed, Niggli mI(41, 2):     6.49     7.99    19.07    89.27    92.92    90.34 prim:    493.62, red:     987.25
UM TTTSOLUTION  1:  87 53(sub) 65(all), mI(41, 2)    6.49    7.99   19.07  89.27  92.92  90.34 pr:    493.62, r:     987.25
UM TTTSOLUTION  2:  88 45(sub) 48(all), mI(41, 2)    6.48    7.71   19.34  89.63  93.46  90.35 pr:    482.38, r:     964.75
UM TTTSOLUTION  3:  89 48(sub) 48(all), aP(44, 0)    6.60   16.07   19.18  91.33  93.93  90.38 pr:   2027.06, r:    2027.06
UM TTTSOLUTION  4:  90 48(sub) 47(all), aP(31, 0)    7.48    9.75   10.51  70.90  71.38  83.92 pr:    686.10, r:     686.10
UM TTTSOLUTION  5:  91 40(sub) 44(all), mC(28, 2)    6.44  151.65   10.58  89.07 106.12  89.69 pr:   4962.26, r:    9924.52
UM TTTSOLUTION  6:  92 38(sub) 41(all), mC(39, 2)   78.72    6.60   48.62  90.87 106.96  89.60 pr:  12081.22, r:   24162.45
UM TTTSOLUTION  7:  93 38(sub) 37(all), mP(34, 1)    6.47  105.42   15.38  90.84  94.54  90.85 pr:  10454.19, r:   10454.19
Peak table: 500(sub) 594(all)
Best cell:    53 indexed, Niggli mI(41, 2):     6.49     7.99    19.07    89.27    92.92    90.34 prim:    493.62, red:     987.25
Make subset: 0.00019
Make T-vectors: 0.26675
Make unit cell: 0.38521
UM TTT INFO: Volume check
Primitive unit cell refinement volume check
UB fit with 87 obs out of 594 (total:594,skipped:0) (14.65%)
   UB - matrix:
       0.000388   -0.002006   -0.001376   (  0.000002    0.000002    0.000003 )
      -0.004001   -0.000356    0.000460   (  0.000003    0.000003    0.000004 )
       0.000263    0.002712   -0.002200   (  0.000003    0.000004    0.000005 )
   M - matrix:
       0.000016    0.000002   -0.000003   (  0.000000    0.000000    0.000000 )
       0.000002    0.000012   -0.000004   (  0.000000    0.000000    0.000000 )
      -0.000003   -0.000004    0.000007   (  0.000000    0.000000    0.000000 )
    unit cell:
       6.547(14)  7.969(17) 10.61(2)       
      68.0(2)    74.9(2)    90.3(2)  
      V = 492(2) 
UB fit with 87 obs out of 594 (total:594,skipped:0) (14.65%)
   UB - matrix:
       0.000375   -0.002019   -0.001362   (  0.000004    0.000005    0.000004 )
      -0.003970   -0.000396    0.000474   (  0.000008    0.000009    0.000007 )
       0.000277    0.002732   -0.002236   (  0.000007    0.000008    0.000006 )
   M - matrix:
       0.000016    0.000002   -0.000003   (  0.000000    0.000000    0.000000 )
       0.000002    0.000012   -0.000004   (  0.000000    0.000000    0.000000 )
      -0.000003   -0.000004    0.000007   (  0.000000    0.000000    0.000000 )
    unit cell:
       6.547(14)  7.969(17) 10.61(2)       
      68.0(2)    74.9(2)    90.3(2)  
      V = 492(2) 
UB fit with 101 obs out of 594 (total:594,skipped:0) (17.00%)
   UB - matrix:
       0.000371   -0.002020   -0.001364   (  0.000004    0.000005    0.000003 )
      -0.003970   -0.000406    0.000494   (  0.000007    0.000008    0.000005 )
       0.000281    0.002743   -0.002249   (  0.000005    0.000006    0.000004 )
   M - matrix:
       0.000016    0.000002   -0.000003   (  0.000000    0.000000    0.000000 )
       0.000002    0.000012   -0.000004   (  0.000000    0.000000    0.000000 )
      -0.000003   -0.000004    0.000007   (  0.000000    0.000000    0.000000 )
    unit cell:
       6.562(11)  7.960(13) 10.584(18)       
      67.79(16)  74.57(17)  90.33(16)  
      V = 490(1) 
UM TTT INFO: No smaller volume found
Primitive unit cell refinement
UB fit with 87 obs out of 594 (total:594,skipped:0) (14.65%)
   UB - matrix:
       0.000375   -0.002019   -0.001362   (  0.000004    0.000005    0.000004 )
      -0.003970   -0.000396    0.000474   (  0.000008    0.000009    0.000007 )
       0.000277    0.002732   -0.002236   (  0.000007    0.000008    0.000006 )
   M - matrix:
       0.000016    0.000002   -0.000003   (  0.000000    0.000000    0.000000 )
       0.000002    0.000012   -0.000004   (  0.000000    0.000000    0.000000 )
      -0.000003   -0.000004    0.000007   (  0.000000    0.000000    0.000000 )
    unit cell:
       6.547(14)  7.969(17) 10.61(2)       
      68.0(2)    74.9(2)    90.3(2)  
      V = 492(2) 
   No constraint
   UB - matrix:
       0.000308   -0.002702    0.000678   (  0.000004    0.000005    0.000002 )
       0.003723   -0.000162   -0.000241   (  0.000006    0.000008    0.000003 )
       0.000844    0.001605    0.001123   (  0.000004    0.000006    0.000002 )
   M - matrix:
       0.000015   -0.000000    0.000000   (  0.000000    0.000000    0.000000 )
      -0.000000    0.000010    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000002   (  0.000000    0.000000    0.000000 )
   Constraint
   UB - matrix:
       0.000308   -0.002702    0.000678   (  0.000004    0.000005    0.000002 )
       0.003723   -0.000162   -0.000241   (  0.000006    0.000008    0.000003 )
       0.000844    0.001605    0.001123   (  0.000004    0.000006    0.000002 )
   M - matrix:
       0.000015    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000010    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000002   (  0.000000    0.000000    0.000000 )
UB fit with 75 obs out of 594 (total:594,skipped:0) (12.63%)
    unit cell:
       6.561(10)  7.977(13) 18.85(3)        
      90.15(13)  92.90(14)  89.61(14) 
      V = 985(3) 
    unit cell:
       6.581(10)  7.99(3) 18.76(5)       
      90.0       93.2(2)  90.0     
      V = 985(5) 
   No constraint
   UB - matrix:
       0.000309   -0.002710    0.000680   (  0.000002    0.000003    0.000001 )
       0.003710   -0.000154   -0.000248   (  0.000003    0.000004    0.000001 )
       0.000842    0.001616    0.001123   (  0.000003    0.000005    0.000002 )
   M - matrix:
       0.000015   -0.000000    0.000000   (  0.000000    0.000000    0.000000 )
      -0.000000    0.000010    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000002   (  0.000000    0.000000    0.000000 )
   Constraint
   UB - matrix:
       0.000309   -0.002710    0.000680   (  0.000002    0.000003    0.000001 )
       0.003710   -0.000154   -0.000248   (  0.000003    0.000004    0.000001 )
       0.000842    0.001616    0.001123   (  0.000003    0.000005    0.000002 )
   M - matrix:
       0.000015    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000010    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000002   (  0.000000    0.000000    0.000000 )
UB fit with 263 obs out of 723 (total:723,skipped:0) (36.38%)
    unit cell:
       6.583(5)  7.946(9) 18.81(2)       
      90.16(9)  92.66(8)  89.77(8) 
      V = 983(2) 
    unit cell:
       6.597(4)  7.928(14) 18.811(17)       
      90.0      92.54(6)   90.0       
      V = 983(2) 
UB fit with 263 obs out of 723 (total:723,skipped:0) (36.38%)
   UB - matrix:
       0.000310   -0.002707    0.000679   (  0.000002    0.000003    0.000001 )
       0.003708   -0.000153   -0.000249   (  0.000002    0.000004    0.000001 )
       0.000847    0.001615    0.001126   (  0.000003    0.000005    0.000002 )
   M - matrix:
       0.000015   -0.000000    0.000000   (  0.000000    0.000000    0.000000 )
      -0.000000    0.000010    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000002   (  0.000000    0.000000    0.000000 )
    unit cell:
       6.585(4)  7.953(8) 18.78(2)       
      90.24(9)  92.71(7)  89.82(7) 
      V = 982(2) 
   No constraint
   UB - matrix:
       0.000310   -0.002707    0.000680   (  0.000002    0.000003    0.000001 )
       0.003707   -0.000153   -0.000249   (  0.000002    0.000004    0.000001 )
       0.000850    0.001616    0.001127   (  0.000003    0.000005    0.000001 )
   M - matrix:
       0.000015   -0.000000    0.000000   (  0.000000    0.000000    0.000000 )
      -0.000000    0.000010    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000002   (  0.000000    0.000000    0.000000 )
   Constraint
   UB - matrix:
       0.000310   -0.002707    0.000680   (  0.000002    0.000003    0.000001 )
       0.003707   -0.000153   -0.000249   (  0.000002    0.000004    0.000001 )
       0.000850    0.001616    0.001127   (  0.000003    0.000005    0.000001 )
   M - matrix:
       0.000015    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000010    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000002   (  0.000000    0.000000    0.000000 )
UB fit with 266 obs out of 723 (total:723,skipped:0) (36.79%)
    unit cell:
       6.585(4)  7.953(8) 18.76(2)       
      90.27(9)  92.73(7)  89.82(7) 
      V = 981(2) 
    unit cell:
       6.592(3)  7.937(14) 18.773(15)       
      90.0      92.65(5)   90.0       
      V = 981(2) 
OTKP changes: 262 1 1 1 
Cycle   1 - Res:     0.033091, da=0.024627, sx=0.001151, sy=0.003442, h=0.004881, k=0.016483, l=0.013410, LM=0.000000
Cycle   2 - Res:     0.021352, da=0.018659, sx=0.000761, sy=0.001139, h=0.004296, k=0.008224, l=0.004449, LM=0.000000
Cycle   3 - Res:     0.021349, da=0.018652, sx=0.000761, sy=0.001139, h=0.004293, k=0.008236, l=0.004442, LM=0.000000
Cycle   4 - Res:     0.021349, da=0.018652, sx=0.000761, sy=0.001139, h=0.004293, k=0.008236, l=0.004442, LM=0.000000
Cycle   5 - Res:     0.021349, da=0.018652, sx=0.000761, sy=0.001139, h=0.004293, k=0.008236, l=0.004442, LM=0.000000
Model change (all parameters):
Omega Offset        0.000000      0.000000               0               0  0
Kappa Offset        0.000000      0.000000               0               0  0
Phi Offset          0.000000      0.000000               0               0  0
Alpha Value        50.000000     50.000000               0               0  0
Beta Value          0.000000      0.000000               0               0  0
Theta Offset        0.000000      0.000000               0               0  0
Det. D. Scale     647.000000    647.000000               0               0  0
Det. Offset X     387.500000    387.137419       -0.362581     9.07884e-05  1
Det. Offset Y     192.500000    193.206821        0.706821     9.05904e-05  1
Det. Rot. X         3.900000      3.228710        -0.67129     0.000205968  1
Det. Rot. Y         0.000000      0.000000               0               0  0
Det. Rot. Z         0.000000      0.000000               0               0  0
Det. Pixel D        1.000000      1.000000               0               0  0
Det. Pixel X        1.000000      1.000000               0               0  0
Det. Pixel Y        1.000000      1.000000               0               0  0
Det. Alpha         90.000000     90.000000               0               0  0
Det. Beta          90.000000     90.000000               0               0  0
Det. Gamma         90.000000     90.000000               0               0  0
Beam. Rot. Y        0.000000      0.000000               0               0  0
Beam. Rot. Z        0.000000      0.000000               0               0  0
Cryst. Rot. X     -31.726368    -31.728837     -0.00246871     0.000162024  1
Cryst. Rot. Y      12.868384     13.617193        0.748809     0.000232424  1
Cryst. Rot. Z     -85.218828    -85.255892       -0.037064     7.51548e-05  1
Rec. latt. a*       0.152043      0.152111      6.7558e-05     1.92262e-07  1
Rec. latt. b*       0.125735      0.125628    -0.000106831     3.50276e-07  1
Rec. latt. c*       0.053369      0.053302    -6.70686e-05     1.00821e-07  1
Rec. latt. al*     89.735800     89.690786      -0.0450142     0.000192278  1
Rec. latt. be*     87.266241     87.147105       -0.119136     0.000132718  1
Rec. latt. ga*     90.164316     90.090387      -0.0739286       0.0001759  1
Cryst. Dance X      0.000000      0.000000               0               0  0
Cryst. Dance Y      0.000000      0.000000               0               0  0
Cryst. Dance Z      0.000000      0.000000               0               0  0
   No constraint
   UB - matrix:
       0.000307   -0.002706    0.000678   (  0.000001    0.000002    0.000001 )
       0.003699   -0.000169   -0.000261   (  0.000001    0.000002    0.000001 )
       0.000898    0.001609    0.001124   (  0.000001    0.000002    0.000001 )
   M - matrix:
       0.000015   -0.000000    0.000000   (  0.000000    0.000000    0.000000 )
      -0.000000    0.000010    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000002   (  0.000000    0.000000    0.000000 )
   Constraint
   UB - matrix:
       0.000307   -0.002706    0.000678   (  0.000001    0.000002    0.000001 )
       0.003699   -0.000169   -0.000261   (  0.000001    0.000002    0.000001 )
       0.000898    0.001609    0.001124   (  0.000001    0.000002    0.000001 )
   M - matrix:
       0.000015    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000010    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000002   (  0.000000    0.000000    0.000000 )
UB fit with 256 obs out of 723 (total:723,skipped:0) (35.41%)
    unit cell:
       6.581(3)  7.961(4) 18.775(10)       
      90.28(4)  92.84(4)  89.94(4)   
      V = 982.5(8) 
    unit cell:
       6.5946(17)  7.941(7) 18.785(7)       
      90.0        92.88(2)  90.0      
      V = 982.5(9) 
   No constraint
   UB - matrix:
       0.000307   -0.002706    0.000678   (  0.000001    0.000002    0.000001 )
       0.003699   -0.000169   -0.000261   (  0.000001    0.000002    0.000001 )
       0.000898    0.001609    0.001124   (  0.000001    0.000002    0.000001 )
   M - matrix:
       0.000015   -0.000000    0.000000   (  0.000000    0.000000    0.000000 )
      -0.000000    0.000010    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000002   (  0.000000    0.000000    0.000000 )
   Constraint
   UB - matrix:
       0.000307   -0.002706    0.000678   (  0.000001    0.000002    0.000001 )
       0.003699   -0.000169   -0.000261   (  0.000001    0.000002    0.000001 )
       0.000898    0.001609    0.001124   (  0.000001    0.000002    0.000001 )
   M - matrix:
       0.000015    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000010    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000002   (  0.000000    0.000000    0.000000 )
UB fit with 256 obs out of 723 (total:723,skipped:0) (35.41%)
    unit cell:
       6.581(3)  7.961(4) 18.775(10)       
      90.28(4)  92.84(4)  89.94(4)   
      V = 982.5(8) 
    unit cell:
       6.5946(17)  7.941(7) 18.785(7)       
      90.0        92.88(2)  90.0      
      V = 982.5(9) 
Strong correlation between parameters detected: Det. Rot. X   
Strong correlation between parameters detected: Cryst. Rot. Y 
   No constraint
   UB - matrix:
       0.000310   -0.002707    0.000680   (  0.000002    0.000003    0.000001 )
       0.003707   -0.000153   -0.000249   (  0.000002    0.000004    0.000001 )
       0.000850    0.001616    0.001127   (  0.000003    0.000005    0.000001 )
   M - matrix:
       0.000015   -0.000000    0.000000   (  0.000000    0.000000    0.000000 )
      -0.000000    0.000010    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000002   (  0.000000    0.000000    0.000000 )
   Constraint
   UB - matrix:
       0.000310   -0.002707    0.000680   (  0.000002    0.000003    0.000001 )
       0.003707   -0.000153   -0.000249   (  0.000002    0.000004    0.000001 )
       0.000850    0.001616    0.001127   (  0.000003    0.000005    0.000001 )
   M - matrix:
       0.000015    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000010    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000002   (  0.000000    0.000000    0.000000 )
UB fit with 266 obs out of 723 (total:723,skipped:0) (36.79%)
    unit cell:
       6.585(4)  7.953(8) 18.76(2)       
      90.27(9)  92.73(7)  89.82(7) 
      V = 981(2) 
    unit cell:
       6.592(3)  7.937(14) 18.773(15)       
      90.0      92.65(5)   90.0       
      V = 981(2) 
Cycle   1 - Res:     0.033091, da=0.024627, sx=0.001151, sy=0.003442, h=0.004881, k=0.016483, l=0.013410, LM=0.000000
Cycle   2 - Res:     0.021352, da=0.018659, sx=0.000761, sy=0.001139, h=0.004296, k=0.008224, l=0.004449, LM=0.000000
Cycle   3 - Res:     0.021349, da=0.018652, sx=0.000761, sy=0.001139, h=0.004293, k=0.008236, l=0.004442, LM=0.000000
Cycle   4 - Res:     0.021349, da=0.018652, sx=0.000761, sy=0.001139, h=0.004293, k=0.008236, l=0.004442, LM=0.000000
Cycle   5 - Res:     0.021349, da=0.018652, sx=0.000761, sy=0.001139, h=0.004293, k=0.008236, l=0.004442, LM=0.000000
Model change (all parameters):
Omega Offset        0.000000      0.000000               0               0  0
Kappa Offset        0.000000      0.000000               0               0  0
Phi Offset          0.000000      0.000000               0               0  0
Alpha Value        50.000000     50.000000               0               0  0
Beta Value          0.000000      0.000000               0               0  0
Theta Offset        0.000000      0.000000               0               0  0
Det. D. Scale     647.000000    647.000000               0               0  0
Det. Offset X     387.500000    387.137419       -0.362581     9.07884e-05  1
Det. Offset Y     192.500000    193.206821        0.706821     9.05904e-05  1
Det. Rot. X         3.900000      3.228710        -0.67129     0.000205968  1
Det. Rot. Y         0.000000      0.000000               0               0  0
Det. Rot. Z         0.000000      0.000000               0               0  0
Det. Pixel D        1.000000      1.000000               0               0  0
Det. Pixel X        1.000000      1.000000               0               0  0
Det. Pixel Y        1.000000      1.000000               0               0  0
Det. Alpha         90.000000     90.000000               0               0  0
Det. Beta          90.000000     90.000000               0               0  0
Det. Gamma         90.000000     90.000000               0               0  0
Beam. Rot. Y        0.000000      0.000000               0               0  0
Beam. Rot. Z        0.000000      0.000000               0               0  0
Cryst. Rot. X     -31.726368    -31.728837     -0.00246871     0.000162024  1
Cryst. Rot. Y      12.868384     13.617193        0.748809     0.000232424  1
Cryst. Rot. Z     -85.218828    -85.255892       -0.037064     7.51548e-05  1
Rec. latt. a*       0.152043      0.152111      6.7558e-05     1.92262e-07  1
Rec. latt. b*       0.125735      0.125628    -0.000106831     3.50276e-07  1
Rec. latt. c*       0.053369      0.053302    -6.70686e-05     1.00821e-07  1
Rec. latt. al*     89.735800     89.690786      -0.0450142     0.000192278  1
Rec. latt. be*     87.266241     87.147105       -0.119136     0.000132718  1
Rec. latt. ga*     90.164316     90.090387      -0.0739286       0.0001759  1
Cryst. Dance X      0.000000      0.000000               0               0  0
Cryst. Dance Y      0.000000      0.000000               0               0  0
Cryst. Dance Z      0.000000      0.000000               0               0  0
   No constraint
   UB - matrix:
       0.000307   -0.002706    0.000678   (  0.000001    0.000002    0.000001 )
       0.003699   -0.000169   -0.000261   (  0.000001    0.000002    0.000001 )
       0.000898    0.001609    0.001124   (  0.000001    0.000002    0.000001 )
   M - matrix:
       0.000015   -0.000000    0.000000   (  0.000000    0.000000    0.000000 )
      -0.000000    0.000010    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000002   (  0.000000    0.000000    0.000000 )
   Constraint
   UB - matrix:
       0.000307   -0.002706    0.000678   (  0.000001    0.000002    0.000001 )
       0.003699   -0.000169   -0.000261   (  0.000001    0.000002    0.000001 )
       0.000898    0.001609    0.001124   (  0.000001    0.000002    0.000001 )
   M - matrix:
       0.000015    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000010    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000002   (  0.000000    0.000000    0.000000 )
UB fit with 256 obs out of 723 (total:723,skipped:0) (35.41%)
    unit cell:
       6.581(3)  7.961(4) 18.775(10)       
      90.28(4)  92.84(4)  89.94(4)   
      V = 982.5(8) 
    unit cell:
       6.5946(17)  7.941(7) 18.785(7)       
      90.0        92.88(2)  90.0      
      V = 982.5(9) 
   No constraint
   UB - matrix:
       0.000307   -0.002706    0.000678   (  0.000001    0.000002    0.000001 )
       0.003699   -0.000169   -0.000261   (  0.000001    0.000002    0.000001 )
       0.000898    0.001609    0.001124   (  0.000001    0.000002    0.000001 )
   M - matrix:
       0.000015   -0.000000    0.000000   (  0.000000    0.000000    0.000000 )
      -0.000000    0.000010    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000002   (  0.000000    0.000000    0.000000 )
   Constraint
   UB - matrix:
       0.000307   -0.002706    0.000678   (  0.000001    0.000002    0.000001 )
       0.003699   -0.000169   -0.000261   (  0.000001    0.000002    0.000001 )
       0.000898    0.001609    0.001124   (  0.000001    0.000002    0.000001 )
   M - matrix:
       0.000015    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000010    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000002   (  0.000000    0.000000    0.000000 )
UB fit with 256 obs out of 723 (total:723,skipped:0) (35.41%)
    unit cell:
       6.581(3)  7.961(4) 18.775(10)       
      90.28(4)  92.84(4)  89.94(4)   
      V = 982.5(8) 
    unit cell:
       6.5946(17)  7.941(7) 18.785(7)       
      90.0        92.88(2)  90.0      
      V = 982.5(9) 
   No constraint
   UB - matrix:
       0.000310   -0.002707    0.000680   (  0.000002    0.000003    0.000001 )
       0.003707   -0.000153   -0.000249   (  0.000002    0.000004    0.000001 )
       0.000850    0.001616    0.001127   (  0.000003    0.000005    0.000001 )
   M - matrix:
       0.000015   -0.000000    0.000000   (  0.000000    0.000000    0.000000 )
      -0.000000    0.000010    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000002   (  0.000000    0.000000    0.000000 )
   Constraint
   UB - matrix:
       0.000310   -0.002707    0.000680   (  0.000002    0.000003    0.000001 )
       0.003707   -0.000153   -0.000249   (  0.000002    0.000004    0.000001 )
       0.000850    0.001616    0.001127   (  0.000003    0.000005    0.000001 )
   M - matrix:
       0.000015    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000010    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000002   (  0.000000    0.000000    0.000000 )
UB fit with 266 obs out of 723 (total:723,skipped:0) (36.79%)
    unit cell:
       6.585(4)  7.953(8) 18.76(2)       
      90.27(9)  92.73(7)  89.82(7) 
      V = 981(2) 
    unit cell:
       6.592(3)  7.937(14) 18.773(15)       
      90.0      92.65(5)   90.0       
      V = 981(2) 
Cycle   1 - Res:     0.033091, da=0.024627, sx=0.001151, sy=0.003442, h=0.004881, k=0.016483, l=0.013410, LM=0.000000
Cycle   2 - Res:     0.021352, da=0.018659, sx=0.000761, sy=0.001139, h=0.004296, k=0.008224, l=0.004449, LM=0.000000
Cycle   3 - Res:     0.021349, da=0.018652, sx=0.000761, sy=0.001139, h=0.004293, k=0.008236, l=0.004442, LM=0.000000
Cycle   4 - Res:     0.021349, da=0.018652, sx=0.000761, sy=0.001139, h=0.004293, k=0.008236, l=0.004442, LM=0.000000
Cycle   5 - Res:     0.021349, da=0.018652, sx=0.000761, sy=0.001139, h=0.004293, k=0.008236, l=0.004442, LM=0.000000
Model change (all parameters):
Omega Offset        0.000000      0.000000               0               0  0
Kappa Offset        0.000000      0.000000               0               0  0
Phi Offset          0.000000      0.000000               0               0  0
Alpha Value        50.000000     50.000000               0               0  0
Beta Value          0.000000      0.000000               0               0  0
Theta Offset        0.000000      0.000000               0               0  0
Det. D. Scale     647.000000    647.000000               0               0  0
Det. Offset X     387.500000    387.137419       -0.362581     9.07884e-05  1
Det. Offset Y     192.500000    193.206821        0.706821     9.05904e-05  1
Det. Rot. X         3.900000      3.228710        -0.67129     0.000205968  1
Det. Rot. Y         0.000000      0.000000               0               0  0
Det. Rot. Z         0.000000      0.000000               0               0  0
Det. Pixel D        1.000000      1.000000               0               0  0
Det. Pixel X        1.000000      1.000000               0               0  0
Det. Pixel Y        1.000000      1.000000               0               0  0
Det. Alpha         90.000000     90.000000               0               0  0
Det. Beta          90.000000     90.000000               0               0  0
Det. Gamma         90.000000     90.000000               0               0  0
Beam. Rot. Y        0.000000      0.000000               0               0  0
Beam. Rot. Z        0.000000      0.000000               0               0  0
Cryst. Rot. X     -31.726368    -31.728837     -0.00246871     0.000162024  1
Cryst. Rot. Y      12.868384     13.617193        0.748809     0.000232424  1
Cryst. Rot. Z     -85.218828    -85.255892       -0.037064     7.51548e-05  1
Rec. latt. a*       0.152043      0.152111      6.7558e-05     1.92262e-07  1
Rec. latt. b*       0.125735      0.125628    -0.000106831     3.50276e-07  1
Rec. latt. c*       0.053369      0.053302    -6.70686e-05     1.00821e-07  1
Rec. latt. al*     89.735800     89.690786      -0.0450142     0.000192278  1
Rec. latt. be*     87.266241     87.147105       -0.119136     0.000132718  1
Rec. latt. ga*     90.164316     90.090387      -0.0739286       0.0001759  1
Cryst. Dance X      0.000000      0.000000               0               0  0
Cryst. Dance Y      0.000000      0.000000               0               0  0
Cryst. Dance Z      0.000000      0.000000               0               0  0
   No constraint
   UB - matrix:
       0.000307   -0.002706    0.000678   (  0.000001    0.000002    0.000001 )
       0.003699   -0.000169   -0.000261   (  0.000001    0.000002    0.000001 )
       0.000898    0.001609    0.001124   (  0.000001    0.000002    0.000001 )
   M - matrix:
       0.000015   -0.000000    0.000000   (  0.000000    0.000000    0.000000 )
      -0.000000    0.000010    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000002   (  0.000000    0.000000    0.000000 )
   Constraint
   UB - matrix:
       0.000307   -0.002706    0.000678   (  0.000001    0.000002    0.000001 )
       0.003699   -0.000169   -0.000261   (  0.000001    0.000002    0.000001 )
       0.000898    0.001609    0.001124   (  0.000001    0.000002    0.000001 )
   M - matrix:
       0.000015    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000010    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000002   (  0.000000    0.000000    0.000000 )
UB fit with 256 obs out of 723 (total:723,skipped:0) (35.41%)
    unit cell:
       6.581(3)  7.961(4) 18.775(10)       
      90.28(4)  92.84(4)  89.94(4)   
      V = 982.5(8) 
    unit cell:
       6.5946(17)  7.941(7) 18.785(7)       
      90.0        92.88(2)  90.0      
      V = 982.5(9) 
   No constraint
   UB - matrix:
       0.000307   -0.002706    0.000678   (  0.000001    0.000002    0.000001 )
       0.003699   -0.000169   -0.000261   (  0.000001    0.000002    0.000001 )
       0.000898    0.001609    0.001124   (  0.000001    0.000002    0.000001 )
   M - matrix:
       0.000015   -0.000000    0.000000   (  0.000000    0.000000    0.000000 )
      -0.000000    0.000010    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000002   (  0.000000    0.000000    0.000000 )
   Constraint
   UB - matrix:
       0.000307   -0.002706    0.000678   (  0.000001    0.000002    0.000001 )
       0.003699   -0.000169   -0.000261   (  0.000001    0.000002    0.000001 )
       0.000898    0.001609    0.001124   (  0.000001    0.000002    0.000001 )
   M - matrix:
       0.000015    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000010    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000002   (  0.000000    0.000000    0.000000 )
UB fit with 256 obs out of 723 (total:723,skipped:0) (35.41%)
    unit cell:
       6.581(3)  7.961(4) 18.775(10)       
      90.28(4)  92.84(4)  89.94(4)   
      V = 982.5(8) 
    unit cell:
       6.5946(17)  7.941(7) 18.785(7)       
      90.0        92.88(2)  90.0      
      V = 982.5(9) 
   No constraint
   UB - matrix:
       0.000310   -0.002707    0.000680   (  0.000002    0.000003    0.000001 )
       0.003707   -0.000153   -0.000249   (  0.000002    0.000004    0.000001 )
       0.000850    0.001616    0.001127   (  0.000003    0.000005    0.000001 )
   M - matrix:
       0.000015   -0.000000    0.000000   (  0.000000    0.000000    0.000000 )
      -0.000000    0.000010    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000002   (  0.000000    0.000000    0.000000 )
   Constraint
   UB - matrix:
       0.000310   -0.002707    0.000680   (  0.000002    0.000003    0.000001 )
       0.003707   -0.000153   -0.000249   (  0.000002    0.000004    0.000001 )
       0.000850    0.001616    0.001127   (  0.000003    0.000005    0.000001 )
   M - matrix:
       0.000015    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000010    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000002   (  0.000000    0.000000    0.000000 )
UB fit with 266 obs out of 723 (total:723,skipped:0) (36.79%)
    unit cell:
       6.585(4)  7.953(8) 18.76(2)       
      90.27(9)  92.73(7)  89.82(7) 
      V = 981(2) 
    unit cell:
       6.592(3)  7.937(14) 18.773(15)       
      90.0      92.65(5)   90.0       
      V = 981(2) 
Cycle   1 - Res:     0.033091, da=0.024627, sx=0.001151, sy=0.003442, h=0.004881, k=0.016483, l=0.013410, LM=0.000000
Cycle   2 - Res:     0.027778, da=0.024631, sx=0.000811, sy=0.001273, h=0.004480, k=0.010812, l=0.005066, LM=0.000000
Cycle   3 - Res:     0.027776, da=0.024629, sx=0.000811, sy=0.001273, h=0.004480, k=0.010812, l=0.005066, LM=0.000000
Cycle   4 - Res:     0.027776, da=0.024629, sx=0.000811, sy=0.001273, h=0.004480, k=0.010812, l=0.005066, LM=0.000000
Model change (all parameters):
Omega Offset        0.000000      0.000000               0               0  0
Kappa Offset        0.000000      0.000000               0               0  0
Phi Offset          0.000000      0.000000               0               0  0
Alpha Value        50.000000     50.000000               0               0  0
Beta Value          0.000000      0.000000               0               0  0
Theta Offset        0.000000      0.000000               0               0  0
Det. D. Scale     647.000000    647.000000               0               0  0
Det. Offset X     387.500000    387.148759       -0.351241     0.000117799  1
Det. Offset Y     192.500000    193.212712        0.712712     0.000117607  1
Det. Rot. X         3.900000      3.900000               0               0  0
Det. Rot. Y         0.000000      0.000000               0               0  0
Det. Rot. Z         0.000000      0.000000               0               0  0
Det. Pixel D        1.000000      1.000000               0               0  0
Det. Pixel X        1.000000      1.000000               0               0  0
Det. Pixel Y        1.000000      1.000000               0               0  0
Det. Alpha         90.000000     90.000000               0               0  0
Det. Beta          90.000000     90.000000               0               0  0
Det. Gamma         90.000000     90.000000               0               0  0
Beam. Rot. Y        0.000000      0.000000               0               0  0
Beam. Rot. Z        0.000000      0.000000               0               0  0
Cryst. Rot. X     -31.726368    -31.765334      -0.0389654     0.000209542  1
Cryst. Rot. Y      12.868384     12.896510       0.0281259     9.34393e-05  1
Cryst. Rot. Z     -85.218828    -85.212296      0.00653224     9.57824e-05  1
Rec. latt. a*       0.152043      0.152038    -5.20047e-06     2.47882e-07  1
Rec. latt. b*       0.125735      0.125725    -1.01127e-05     4.52969e-07  1
Rec. latt. c*       0.053369      0.053321    -4.78118e-05     1.30579e-07  1
Rec. latt. al*     89.735800     89.702877      -0.0329229     0.000249429  1
Rec. latt. be*     87.266241     87.238013      -0.0282274      0.00016845  1
Rec. latt. ga*     90.164316     90.160580     -0.00373546     0.000226612  1
Cryst. Dance X      0.000000      0.000000               0               0  0
Cryst. Dance Y      0.000000      0.000000               0               0  0
Cryst. Dance Z      0.000000      0.000000               0               0  0
   No constraint
   UB - matrix:
       0.000311   -0.002707    0.000680   (  0.000002    0.000003    0.000001 )
       0.003707   -0.000153   -0.000250   (  0.000002    0.000003    0.000001 )
       0.000851    0.001614    0.001127   (  0.000001    0.000002    0.000001 )
   M - matrix:
       0.000015   -0.000000    0.000000   (  0.000000    0.000000    0.000000 )
      -0.000000    0.000010    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000002   (  0.000000    0.000000    0.000000 )
   Constraint
   UB - matrix:
       0.000311   -0.002707    0.000680   (  0.000002    0.000003    0.000001 )
       0.003707   -0.000153   -0.000250   (  0.000002    0.000003    0.000001 )
       0.000851    0.001614    0.001127   (  0.000001    0.000002    0.000001 )
   M - matrix:
       0.000015    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000010    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000002   (  0.000000    0.000000    0.000000 )
UB fit with 255 obs out of 723 (total:723,skipped:0) (35.27%)
    unit cell:
       6.584(3)  7.954(6) 18.761(12)       
      90.23(6)  92.74(5)  89.82(5)   
      V = 981(1) 
    unit cell:
       6.5935(18)  7.936(7) 18.779(8)       
      90.0        92.87(3)  90.0      
      V = 981(1) 
   No constraint
   UB - matrix:
       0.000311   -0.002707    0.000680   (  0.000002    0.000003    0.000001 )
       0.003707   -0.000153   -0.000250   (  0.000002    0.000003    0.000001 )
       0.000851    0.001614    0.001127   (  0.000001    0.000002    0.000001 )
   M - matrix:
       0.000015   -0.000000    0.000000   (  0.000000    0.000000    0.000000 )
      -0.000000    0.000010    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000002   (  0.000000    0.000000    0.000000 )
   Constraint
   UB - matrix:
       0.000311   -0.002707    0.000680   (  0.000002    0.000003    0.000001 )
       0.003707   -0.000153   -0.000250   (  0.000002    0.000003    0.000001 )
       0.000851    0.001614    0.001127   (  0.000001    0.000002    0.000001 )
   M - matrix:
       0.000015    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000010    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000002   (  0.000000    0.000000    0.000000 )
UB fit with 255 obs out of 723 (total:723,skipped:0) (35.27%)
    unit cell:
       6.584(3)  7.954(6) 18.761(12)       
      90.23(6)  92.74(5)  89.82(5)   
      V = 981(1) 
    unit cell:
       6.5935(18)  7.936(7) 18.779(8)       
      90.0        92.87(3)  90.0      
      V = 981(1) 
   No constraint
   UB - matrix:
       0.000310   -0.002707    0.000680   (  0.000002    0.000003    0.000001 )
       0.003707   -0.000153   -0.000249   (  0.000002    0.000004    0.000001 )
       0.000850    0.001616    0.001127   (  0.000003    0.000005    0.000001 )
   M - matrix:
       0.000015   -0.000000    0.000000   (  0.000000    0.000000    0.000000 )
      -0.000000    0.000010    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000002   (  0.000000    0.000000    0.000000 )
   Constraint
   UB - matrix:
       0.000310   -0.002707    0.000680   (  0.000002    0.000003    0.000001 )
       0.003707   -0.000153   -0.000249   (  0.000002    0.000004    0.000001 )
       0.000850    0.001616    0.001127   (  0.000003    0.000005    0.000001 )
   M - matrix:
       0.000015    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000010    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000002   (  0.000000    0.000000    0.000000 )
UB fit with 266 obs out of 723 (total:723,skipped:0) (36.79%)
    unit cell:
       6.585(4)  7.953(8) 18.76(2)       
      90.27(9)  92.73(7)  89.82(7) 
      V = 981(2) 
    unit cell:
       6.592(3)  7.937(14) 18.773(15)       
      90.0      92.65(5)   90.0       
      V = 981(2) 
UB fit with 263 obs out of 723 (total:723,skipped:0) (36.38%)
   UB - matrix:
       0.000310   -0.002707    0.000679   (  0.000002    0.000003    0.000001 )
       0.003708   -0.000153   -0.000249   (  0.000002    0.000004    0.000001 )
       0.000847    0.001615    0.001126   (  0.000003    0.000005    0.000002 )
   M - matrix:
       0.000015   -0.000000    0.000000   (  0.000000    0.000000    0.000000 )
      -0.000000    0.000010    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000002   (  0.000000    0.000000    0.000000 )
    unit cell:
       6.585(4)  7.953(8) 18.78(2)       
      90.24(9)  92.71(7)  89.82(7) 
      V = 982(2) 
OTKP changes: 264 1 1 1 
Original UB matrix
    0.000310    -0.002707     0.000679
    0.003708    -0.000153    -0.000249
    0.000847     0.001615     0.001126
B matrix from QR
    0.152041    -0.000379     0.002516
    0.000000     0.125734     0.000226
    0.000000     0.000000     0.053253
U matrix from found rotations
    0.081131    -0.857485     0.508072
    0.971659    -0.045510    -0.231966
    0.222030     0.512493     0.829490
Determinant of U = 1.000000
Direct lattice from QR:
a  =    6.584542  b  =    7.953377  c  =   18.778194
al =   90.243612  be =   92.705205  ga =   89.815982
Volume = 982.292465
Reciprocal lattice from QR:
a*  =    0.152041  b*  =    0.125734  c*  =    0.053313
al* =   89.764810  be* =   87.295540  ga* =   90.172715
Lattice singular:  0
Initial crystal orientation:
phix = -31.709444   phiy = 12.828293   phiz = -85.227028
Fitting the model with L.-M. par. = 0.000000
Weighting scheme: wgtDA = 1.000000  wgtSP = 1.000000  wgtHKL = 1.000000   wgtEwald = -1.000000
Normalization scheme: wgtNorm = 1
Parameters (initial/current/refine):
Omega Offset        0.000000      0.000000  0
Kappa Offset        0.000000      0.000000  0
Phi Offset          0.000000      0.000000  0
Alpha Value        50.000000     50.000000  0
Beta Value          0.000000      0.000000  0
Theta Offset        0.000000      0.000000  0
Det. D. Scale     647.000000    647.000000  0
Det. Offset X     387.500000    387.500000  1
Det. Offset Y     192.500000    192.500000  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     -31.709444    -31.709444  1
Cryst. Rot. Y      12.828293     12.828293  1
Cryst. Rot. Z     -85.227028    -85.227028  1
Rec. latt. a*       0.152041      0.152041  1
Rec. latt. b*       0.125734      0.125734  1
Rec. latt. c*       0.053313      0.053313  1
Rec. latt. al*     89.764810     90.000000  0
Rec. latt. be*     87.295540     87.295540  1
Rec. latt. ga*     90.172715     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) :            67.682438
Spot X coord. (in pels):      40845756.450330
Spot Y coord. (in pels):      10786153.745647
Observed h indices:               1940.000000
Observed k indices:               1940.000000
Observed l indices:               1940.000000
Cycle 1:
Used  223  out of  268  data points (45 skipped).
Residuals (wR form):
DA:        0.029182,    0.051327
SX:        0.001143,    0.027263
SY:        0.003536,    0.043331
H:         0.005211,    0.000856
K:         0.017535,    0.001711
L:         0.013753,    0.004551
Resid:     0.037272
GOFUW:     0.863300
Ewald:     0.023636     0.025505     0.044447
Det. Offset X     387.500000      1.491864    388.991864     0.0873507
Det. Offset Y     192.500000    -27.909089    164.590911       1.28186
Det. Rot. X         3.900000     -0.711967      3.188033   0.000363753
Det. Rot. Y         0.000000      0.253873      0.253873     0.0113771
Cryst. Rot. X     -31.709444      0.205937    -31.503508   0.000161071
Cryst. Rot. Y      12.828293      0.827899     13.656192    0.00040584
Cryst. Rot. Z     -85.227028     -0.052539    -85.279567   0.000120275
Rec. latt. a*       0.152041      0.000079      0.152120   3.30419e-07
Rec. latt. b*       0.125734      0.000023      0.125758   5.95483e-07
Rec. latt. c*       0.053313      0.000022      0.053335   1.68031e-07
Rec. latt. be*     87.295540     -0.142755     87.152785   0.000229996
Cryst. Dance X      0.000000      0.030494      0.030494   4.38718e-05
Cryst. Dance Y      0.000000      0.004117      0.004117   0.000154214
Cycle 2:
Used  223  out of  268  data points (45 skipped).
Residuals (wR form):
DA:        0.019788,    0.034805
SX:        0.001086,    0.025888
SY:        0.001197,    0.014673
H:         0.005770,    0.000948
K:         0.009691,    0.000946
L:         0.005264,    0.001742
Resid:     0.023433
GOFUW:     0.500877
Ewald:     0.015930     0.025900     0.014627
Det. Offset X     388.991864      7.977603    396.969468     0.0446686
Det. Offset Y     164.590911   -149.528696     15.062215      0.802475
Det. Rot. X         3.188033      0.001982      3.190015   0.000228821
Det. Rot. Y         0.253873      1.325952      1.579825    0.00711676
Cryst. Rot. X     -31.503508     -0.000555    -31.504063   0.000101541
Cryst. Rot. Y      13.656192     -0.002598     13.653594   0.000254673
Cryst. Rot. Z     -85.279567     -0.000085    -85.279652   7.58429e-05
Rec. latt. a*       0.152120     -0.000017      0.152103   2.31151e-07
Rec. latt. b*       0.125758     -0.000023      0.125735   3.89197e-07
Rec. latt. c*       0.053335     -0.000009      0.053326   1.20228e-07
Rec. latt. be*     87.152785     -0.003005     87.149780   0.000142914
Cryst. Dance X      0.030494     -0.000494      0.029999   2.75694e-05
Cryst. Dance Y      0.004117      0.000365      0.004483   9.69431e-05
Parameter Det. Offset Y  reset to 142.500000
L.-M. par. = 0.00010
Det. Offset X     388.991864     -0.339597    388.652267   0.000970481
Det. Offset Y     164.590911     -0.028749    164.562162    0.00693819
Det. Rot. X         3.188033      0.004579      3.192612   0.000228037
Det. Rot. Y         0.253873      0.000111      0.253984   6.15299e-05
Cryst. Rot. X     -31.503508      0.000064    -31.503444   0.000101468
Cryst. Rot. Y      13.656192     -0.005581     13.650612   0.000253769
Cryst. Rot. Z     -85.279567     -0.000363    -85.279930   7.58206e-05
Rec. latt. a*       0.152120      0.000002      0.152122   2.07156e-07
Rec. latt. b*       0.125758     -0.000003      0.125754   3.74581e-07
Rec. latt. c*       0.053335      0.000002      0.053337   1.05601e-07
Rec. latt. be*     87.152785     -0.000210     87.152575     0.0001421
Cryst. Dance X      0.030494     -0.000134      0.030360   2.74202e-05
Cryst. Dance Y      0.004117     -0.000448      0.003669   9.61416e-05
Cycle 3:
Used  223  out of  268  data points (45 skipped).
Residuals (wR form):
DA:        0.019802,    0.034829
SX:        0.000723,    0.017236
SY:        0.001195,    0.014642
H:         0.004051,    0.000666
K:         0.008392,    0.000819
L:         0.005169,    0.001711
Resid:     0.022531
GOFUW:     0.381190
Ewald:     0.015912     0.017233     0.014624
Det. Offset X     388.652267      0.003408    388.655675    0.00145764
Det. Offset Y     164.562162     -0.111878    164.450284     0.0210877
Det. Rot. X         3.192612     -0.000127      3.192485   0.000219599
Det. Rot. Y         0.253984      0.000991      0.254975   0.000187017
Cryst. Rot. X     -31.503444      0.000032    -31.503412   9.75717e-05
Cryst. Rot. Y      13.650612      0.000140     13.650752   0.000244378
Cryst. Rot. Z     -85.279930     -0.000010    -85.279940   7.29054e-05
Rec. latt. a*       0.152122     -0.000000      0.152122   1.99209e-07
Rec. latt. b*       0.125754     -0.000000      0.125754   3.60199e-07
Rec. latt. c*       0.053337     -0.000000      0.053337   1.01554e-07
Rec. latt. be*     87.152575     -0.000049     87.152526   0.000136671
Cryst. Dance X      0.030360      0.000046      0.030406   2.64187e-05
Cryst. Dance Y      0.003669      0.000299      0.003969   9.30992e-05
Cycle 4:
Used  223  out of  268  data points (45 skipped).
Residuals (wR form):
DA:        0.019802,    0.034829
SX:        0.000723,    0.017236
SY:        0.001195,    0.014642
H:         0.004051,    0.000666
K:         0.008392,    0.000819
L:         0.005170,    0.001711
Resid:     0.022531
GOFUW:     0.381189
Ewald:     0.015912     0.017233     0.014624
Det. Offset X     388.655675      0.062023    388.717698    0.00380307
Det. Offset Y     164.450284     -1.112995    163.337288     0.0664609
Det. Rot. X         3.192485     -0.000018      3.192467   0.000219633
Det. Rot. Y         0.254975      0.009871      0.264846   0.000589412
Cryst. Rot. X     -31.503412     -0.000005    -31.503417   9.75721e-05
Cryst. Rot. Y      13.650752      0.000021     13.650773   0.000244416
Cryst. Rot. Z     -85.279940      0.000002    -85.279938   7.29052e-05
Rec. latt. a*       0.152122     -0.000000      0.152122   1.99371e-07
Rec. latt. b*       0.125754     -0.000000      0.125754   3.60294e-07
Rec. latt. c*       0.053337     -0.000000      0.053337   1.01655e-07
Rec. latt. be*     87.152526     -0.000020     87.152505   0.000136679
Cryst. Dance X      0.030406     -0.000003      0.030403   2.64244e-05
Cryst. Dance Y      0.003969      0.000004      0.003973   9.31649e-05
Cycle 5:
Used  223  out of  268  data points (45 skipped).
Residuals (wR form):
DA:        0.019802,    0.034829
SX:        0.000723,    0.017236
SY:        0.001195,    0.014642
H:         0.004051,    0.000666
K:         0.008392,    0.000819
L:         0.005170,    0.001711
Resid:     0.022531
GOFUW:     0.381185
Ewald:     0.015912     0.017233     0.014624
Det. Offset X     388.717698      0.599009    389.316707     0.0113724
Det. Offset Y     163.337288    -10.748544    152.588744      0.203475
Det. Rot. X         3.192467     -0.000181      3.192286    0.00021966
Det. Rot. Y         0.264846      0.095324      0.360169    0.00180453
Cryst. Rot. X     -31.503417     -0.000049    -31.503466   9.75761e-05
Cryst. Rot. Y      13.650773      0.000205     13.650978   0.000244447
Cryst. Rot. Z     -85.279938      0.000020    -85.279918   7.29061e-05
Rec. latt. a*       0.152122     -0.000001      0.152120   2.01003e-07
Rec. latt. b*       0.125754     -0.000001      0.125753   3.61259e-07
Rec. latt. c*       0.053337     -0.000001      0.053336   1.02669e-07
Rec. latt. be*     87.152505     -0.000191     87.152314   0.000136722
Cryst. Dance X      0.030403     -0.000029      0.030374     2.643e-05
Cryst. Dance Y      0.003973      0.000037      0.004010   9.31738e-05
Cycle 6:
Used  223  out of  268  data points (45 skipped).
Residuals (wR form):
DA:        0.019802,    0.034828
SX:        0.000723,    0.017235
SY:        0.001195,    0.014639
H:         0.004050,    0.000666
K:         0.008392,    0.000819
L:         0.005168,    0.001710
Resid:     0.022530
GOFUW:     0.381141
Ewald:     0.015910     0.017231     0.014621
Det. Offset X     389.316707      4.700294    394.017002     0.0280507
Det. Offset Y     152.588744    -84.353817     68.234927      0.503163
Det. Rot. X         3.192286     -0.001531      3.190754   0.000219815
Det. Rot. Y         0.360169      0.748080      1.108250    0.00446224
Cryst. Rot. X     -31.503466     -0.000576    -31.504042   9.76278e-05
Cryst. Rot. Y      13.650978      0.001494     13.652471    0.00024457
Cryst. Rot. Z     -85.279918      0.000153    -85.279765    7.2909e-05
Rec. latt. a*       0.152120     -0.000015      0.152106   2.17381e-07
Rec. latt. b*       0.125753     -0.000016      0.125737   3.71676e-07
Rec. latt. c*       0.053336     -0.000009      0.053327   1.13327e-07
Rec. latt. be*     87.152314     -0.001038     87.151276   0.000136817
Cryst. Dance X      0.030374     -0.000224      0.030150   2.64574e-05
Cryst. Dance Y      0.004010      0.000293      0.004303   9.31858e-05
Parameter Det. Offset Y  reset to 142.500000
L.-M. par. = 0.00000
Det. Offset X     389.316707      0.767930    390.084637     0.0113664
Det. Offset Y     152.588744    -13.782338    138.806406      0.203384
Det. Rot. X         3.192286     -0.000259      3.192027   0.000219658
Det. Rot. Y         0.360169      0.122226      0.482396    0.00180369
Cryst. Rot. X     -31.503466     -0.000104    -31.503569   9.75792e-05
Cryst. Rot. Y      13.650978      0.000242     13.651220   0.000244434
Cryst. Rot. Z     -85.279918      0.000025    -85.279893   7.29042e-05
Rec. latt. a*       0.152120     -0.000003      0.152118   2.02267e-07
Rec. latt. b*       0.125753     -0.000003      0.125750   3.62078e-07
Rec. latt. c*       0.053336     -0.000002      0.053334   1.03556e-07
Rec. latt. be*     87.152314     -0.000147     87.152167   0.000136694
Cryst. Dance X      0.030374     -0.000036      0.030338   2.64291e-05
Cryst. Dance Y      0.004010      0.000048      0.004058   9.31714e-05
Parameter Det. Offset Y  reset to 142.500000
L.-M. par. = 0.00000
Det. Offset X     389.316707      0.081952    389.398659    0.00380425
Det. Offset Y     152.588744     -1.471551    151.117193     0.0664565
Det. Rot. X         3.192286     -0.000037      3.192249   0.000219627
Det. Rot. Y         0.360169      0.013049      0.373219   0.000589361
Cryst. Rot. X     -31.503466     -0.000021    -31.503487   9.75705e-05
Cryst. Rot. Y      13.650978      0.000024     13.651001   0.000244406
Cryst. Rot. Z     -85.279918      0.000002    -85.279915   7.29033e-05
Rec. latt. a*       0.152120     -0.000000      0.152120   1.99513e-07
Rec. latt. b*       0.125753     -0.000001      0.125752   3.60377e-07
Rec. latt. c*       0.053336     -0.000000      0.053336   1.01756e-07
Rec. latt. be*     87.152314      0.000008     87.152322   0.000136672
Cryst. Dance X      0.030374     -0.000003      0.030370   2.64236e-05
Cryst. Dance Y      0.004010      0.000005      0.004016   9.31623e-05
Cycle 7:
Used  223  out of  268  data points (45 skipped).
Residuals (wR form):
DA:        0.019802,    0.034828
SX:        0.000723,    0.017234
SY:        0.001195,    0.014641
H:         0.004050,    0.000666
K:         0.008392,    0.000819
L:         0.005168,    0.001710
Resid:     0.022530
GOFUW:     0.381141
Ewald:     0.015909     0.017230     0.014622
Det. Offset X     389.398659      0.790986    390.189645     0.0113653
Det. Offset Y     151.117193    -14.195643    136.921550      0.203368
Det. Rot. X         3.192249     -0.000259      3.191990   0.000219656
Det. Rot. Y         0.373219      0.125892      0.499111    0.00180354
Cryst. Rot. X     -31.503487     -0.000099    -31.503586   9.75795e-05
Cryst. Rot. Y      13.651001      0.000250     13.651251   0.000244431
Cryst. Rot. Z     -85.279915      0.000026    -85.279890   7.29037e-05
Rec. latt. a*       0.152120     -0.000003      0.152117   2.02464e-07
Rec. latt. b*       0.125752     -0.000003      0.125749   3.62206e-07
Rec. latt. c*       0.053336     -0.000001      0.053334   1.03697e-07
Rec. latt. be*     87.152322     -0.000169     87.152154    0.00013669
Cryst. Dance X      0.030370     -0.000038      0.030333   2.64288e-05
Cryst. Dance Y      0.004016      0.000049      0.004065   9.31706e-05
Parameter Det. Offset Y  reset to 142.500000
L.-M. par. = 0.00000
Det. Offset X     389.398659      0.084461    389.483121     0.0038044
Det. Offset Y     151.117193     -1.515832    149.601361     0.0664555
Det. Rot. X         3.192249     -0.000028      3.192220   0.000219625
Det. Rot. Y         0.373219      0.013443      0.386662    0.00058935
Cryst. Rot. X     -31.503487     -0.000011    -31.503498   9.75701e-05
Cryst. Rot. Y      13.651001      0.000027     13.651028   0.000244404
Cryst. Rot. Z     -85.279915      0.000003    -85.279913   7.29028e-05
Rec. latt. a*       0.152120     -0.000000      0.152120   1.99532e-07
Rec. latt. b*       0.125752     -0.000000      0.125752   3.60387e-07
Rec. latt. c*       0.053336     -0.000000      0.053335    1.0177e-07
Rec. latt. be*     87.152322     -0.000018     87.152305    0.00013667
Cryst. Dance X      0.030370     -0.000004      0.030366   2.64234e-05
Cryst. Dance Y      0.004016      0.000005      0.004021   9.31615e-05
Cycle 8:
Used  223  out of  268  data points (45 skipped).
Residuals (wR form):
DA:        0.019802,    0.034828
SX:        0.000723,    0.017233
SY:        0.001195,    0.014640
H:         0.004050,    0.000666
K:         0.008392,    0.000819
L:         0.005167,    0.001710
Resid:     0.022530
GOFUW:     0.381135
Ewald:     0.015909     0.017230     0.014622
Det. Offset X     389.483121      0.814663    390.297784     0.0113643
Det. Offset Y     149.601361    -14.620888    134.980473      0.203351
Det. Rot. X         3.192220     -0.000269      3.191951   0.000219656
Det. Rot. Y         0.386662      0.129663      0.516324    0.00180339
Cryst. Rot. X     -31.503498     -0.000107    -31.503605     9.758e-05
Cryst. Rot. Y      13.651028      0.000254     13.651283   0.000244429
Cryst. Rot. Z     -85.279913      0.000026    -85.279886   7.29033e-05
Rec. latt. a*       0.152120     -0.000003      0.152117   2.02674e-07
Rec. latt. b*       0.125752     -0.000003      0.125749   3.62344e-07
Rec. latt. c*       0.053335     -0.000002      0.053334   1.03846e-07
Rec. latt. be*     87.152305     -0.000163     87.152142   0.000136687
Cryst. Dance X      0.030366     -0.000039      0.030328   2.64287e-05
Cryst. Dance Y      0.004021      0.000051      0.004072   9.31701e-05
Parameter Det. Offset Y  reset to 142.500000
L.-M. par. = 0.00000
Det. Offset X     389.483121      0.087002    389.570122    0.00380457
Det. Offset Y     149.601361     -1.561458    148.039903     0.0664547
Det. Rot. X         3.192220     -0.000029      3.192191   0.000219624
Det. Rot. Y         0.386662      0.013847      0.400509   0.000589341
Cryst. Rot. X     -31.503498     -0.000012    -31.503509   9.75698e-05
Cryst. Rot. Y      13.651028      0.000028     13.651056   0.000244402
Cryst. Rot. Z     -85.279913      0.000003    -85.279910   7.29024e-05
Rec. latt. a*       0.152120     -0.000000      0.152119   1.99554e-07
Rec. latt. b*       0.125752     -0.000000      0.125752     3.604e-07
Rec. latt. c*       0.053335     -0.000000      0.053335   1.01786e-07
Rec. latt. be*     87.152305     -0.000017     87.152288   0.000136669
Cryst. Dance X      0.030366     -0.000004      0.030362   2.64232e-05
Cryst. Dance Y      0.004021      0.000005      0.004026    9.3161e-05
Cycle 9:
Used  223  out of  268  data points (45 skipped).
Residuals (wR form):
DA:        0.019802,    0.034828
SX:        0.000723,    0.017233
SY:        0.001195,    0.014640
H:         0.004050,    0.000666
K:         0.008392,    0.000819
L:         0.005167,    0.001710
Resid:     0.022530
GOFUW:     0.381128
Ewald:     0.015909     0.017230     0.014622
Det. Offset X     389.570122      0.839017    390.409140     0.0113631
Det. Offset Y     148.039903    -15.058306    132.981597      0.203334
Det. Rot. X         3.192191     -0.000280      3.191911   0.000219655
Det. Rot. Y         0.400509      0.133541      0.534051    0.00180322
Cryst. Rot. X     -31.503509     -0.000115    -31.503624   9.75805e-05
Cryst. Rot. Y      13.651056      0.000259     13.651315   0.000244426
Cryst. Rot. Z     -85.279910      0.000027    -85.279883   7.29029e-05
Rec. latt. a*       0.152119     -0.000003      0.152116   2.02897e-07
Rec. latt. b*       0.125752     -0.000003      0.125749   3.62491e-07
Rec. latt. c*       0.053335     -0.000002      0.053334   1.04006e-07
Rec. latt. be*     87.152288     -0.000157     87.152131   0.000136683
Cryst. Dance X      0.030362     -0.000040      0.030323   2.64285e-05
Cryst. Dance Y      0.004026      0.000052      0.004079   9.31695e-05
Parameter Det. Offset Y  reset to 142.500000
L.-M. par. = 0.00000
Det. Offset X     389.570122      0.089616    389.659738    0.00380476
Det. Offset Y     148.039903     -1.608413    146.431490     0.0664538
Det. Rot. X         3.192191     -0.000030      3.192161   0.000219622
Det. Rot. Y         0.400509      0.014264      0.414773   0.000589331
Cryst. Rot. X     -31.503509     -0.000012    -31.503522   9.75694e-05
Cryst. Rot. Y      13.651056      0.000028     13.651084     0.0002444
Cryst. Rot. Z     -85.279910      0.000003    -85.279907    7.2902e-05
Rec. latt. a*       0.152119     -0.000000      0.152119   1.99577e-07
Rec. latt. b*       0.125752     -0.000000      0.125751   3.60413e-07
Rec. latt. c*       0.053335     -0.000000      0.053335   1.01802e-07
Rec. latt. be*     87.152288     -0.000016     87.152271   0.000136668
Cryst. Dance X      0.030362     -0.000004      0.030358   2.64231e-05
Cryst. Dance Y      0.004026      0.000006      0.004032   9.31604e-05
Cycle 10:
Used  223  out of  268  data points (45 skipped).
Residuals (wR form):
DA:        0.019801,    0.034828
SX:        0.000723,    0.017233
SY:        0.001195,    0.014640
H:         0.004050,    0.000666
K:         0.008392,    0.000819
L:         0.005167,    0.001710
Resid:     0.022530
GOFUW:     0.381122
Ewald:     0.015908     0.017229     0.014621
Det. Offset X     389.659738      0.864064    390.523802     0.0113619
Det. Offset Y     146.431490    -15.508188    130.923302      0.203314
Det. Rot. X         3.192161     -0.000291      3.191870   0.000219654
Det. Rot. Y         0.414773      0.137531      0.552304    0.00180304
Cryst. Rot. X     -31.503522     -0.000123    -31.503645    9.7581e-05
Cryst. Rot. Y      13.651084      0.000264     13.651348   0.000244424
Cryst. Rot. Z     -85.279907      0.000027    -85.279880   7.29024e-05
Rec. latt. a*       0.152119     -0.000003      0.152116   2.03134e-07
Rec. latt. b*       0.125751     -0.000003      0.125748   3.62647e-07
Rec. latt. c*       0.053335     -0.000002      0.053333   1.04175e-07
Rec. latt. be*     87.152271     -0.000149     87.152122    0.00013668
Cryst. Dance X      0.030358     -0.000041      0.030317   2.64282e-05
Cryst. Dance Y      0.004032      0.000054      0.004086   9.31689e-05
Parameter Det. Offset Y  reset to 142.500000
L.-M. par. = 0.00000
Det. Offset X     389.659738      0.092306    389.752044    0.00380497
Det. Offset Y     146.431490     -1.656732    144.774758     0.0664528
Det. Rot. X         3.192161     -0.000032      3.192129   0.000219621
Det. Rot. Y         0.414773      0.014692      0.429465   0.000589321
Cryst. Rot. X     -31.503522     -0.000013    -31.503535    9.7569e-05
Cryst. Rot. Y      13.651084      0.000029     13.651112   0.000244398
Cryst. Rot. Z     -85.279907      0.000003    -85.279904   7.29016e-05
Rec. latt. a*       0.152119     -0.000000      0.152119   1.99601e-07
Rec. latt. b*       0.125751     -0.000000      0.125751   3.60427e-07
Rec. latt. c*       0.053335     -0.000000      0.053335    1.0182e-07
Rec. latt. be*     87.152271     -0.000016     87.152256   0.000136667
Cryst. Dance X      0.030358     -0.000004      0.030354   2.64229e-05
Cryst. Dance Y      0.004032      0.000006      0.004038   9.31598e-05
Model change (all parameters):
Omega Offset        0.000000      0.000000               0               0  0
Kappa Offset        0.000000      0.000000               0               0  0
Phi Offset          0.000000      0.000000               0               0  0
Alpha Value        50.000000     50.000000               0               0  0
Beta Value          0.000000      0.000000               0               0  0
Theta Offset        0.000000      0.000000               0               0  0
Det. D. Scale     647.000000    647.000000               0               0  0
Det. Offset X     387.500000    389.752044         2.25204      0.00380497  1
Det. Offset Y     192.500000    144.774758        -47.7252       0.0664528  1
Det. Rot. X         3.900000      3.192129       -0.707871     0.000219621  1
Det. Rot. Y         0.000000      0.429465        0.429465     0.000589321  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     -31.709444    -31.503535        0.205909      9.7569e-05  1
Cryst. Rot. Y      12.828293     13.651112        0.822819     0.000244398  1
Cryst. Rot. Z     -85.227028    -85.279904      -0.0528762     7.29016e-05  1
Rec. latt. a*       0.152041      0.152119     7.77253e-05     1.99601e-07  1
Rec. latt. b*       0.125734      0.125751     1.64074e-05     3.60427e-07  1
Rec. latt. c*       0.053313      0.053335     2.17887e-05      1.0182e-07  1
Rec. latt. al*     89.764810     90.000000         0.23519               0  0
Rec. latt. be*     87.295540     87.152256       -0.143284     0.000136667  1
Rec. latt. ga*     90.172715     90.000000       -0.172715               0  0
Cryst. Dance X      0.000000      0.030354       0.0303537     2.64229e-05  1
Cryst. Dance Y      0.000000      0.004038      0.00403771     9.31598e-05  1
Cryst. Dance Z      0.000000      0.000000               0               0  0
Correlation matrix:
Det. Offset X   1.00 
Det. Offset Y  -0.97  1.00 
Det. Rot. X     0.05  0.01  1.00 
Det. Rot. Y     0.97 -1.00 -0.01  1.00 
Cryst. Rot. X  -0.03  0.01 -0.14 -0.01  1.00 
Cryst. Rot. Y  -0.05 -0.00 -0.95  0.00  0.10  1.00 
Cryst. Rot. Z   0.01 -0.00  0.13  0.00 -0.21 -0.10  1.00 
Rec. latt. a*  -0.06  0.07 -0.11 -0.07  0.01  0.09  0.04  1.00 
Rec. latt. b*  -0.04  0.04  0.14 -0.04 -0.32 -0.10 -0.09 -0.02  1.00 
Rec. latt. c*  -0.06  0.07  0.05 -0.07  0.22 -0.05  0.01  0.00 -0.07  1.00 
Rec. latt. be*  0.03  0.00  0.26 -0.00  0.06 -0.41 -0.16 -0.04 -0.01  0.05  1.00 
Cryst. Dance X -0.13  0.01 -0.12 -0.01  0.05  0.12 -0.00 -0.01 -0.02 -0.09 -0.16  1.00 
Cryst. Dance Y -0.22 -0.00 -0.03  0.00  0.06  0.04 -0.02 -0.02  0.04 -0.05 -0.07  0.50  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. = 0.000000
Weighting scheme: wgtDA = 1.000000  wgtSP = 1.000000  wgtHKL = 1.000000   wgtEwald = -1.000000
Normalization scheme: wgtNorm = 1
Used  223  out of  268  data points.
Residuals (wR form):
DA:        0.019801,    0.034828
SX:        0.000723,    0.017233
SY:        0.001195,    0.014640
H:         0.004050,    0.000666
K:         0.008392,    0.000819
L:         0.005167,    0.001710
Resid:     0.022530
GOFUW:     0.381122
Ewald:     0.015908     0.017229     0.014621
Final crystal orientation:
phix = -31.503535   phiy = 13.651112   phiz = -85.279904
Final direct lattice:
a  =    6.581942  b  =    7.952231  c  =   18.772629

al =   90.000000  be =   92.847744  ga =   90.000000
Final reciprocal lattice:
a*  =    0.152119  b*  =    0.125751  c*  =    0.053335

al* =   90.000000  be* =   87.152256  ga* =   90.000000
Final lambda0 UB matrix:
    0.000305    -0.002714     0.000679
    0.003698    -0.000166    -0.000261
    0.000901     0.001603     0.001123
Final U matrix:
    0.079963    -0.859865     0.504221
    0.968455    -0.052749    -0.243541
    0.236009     0.507790     0.828522
Final lambda0 B matrix:
    0.003818    -0.000000     0.000067
    0.000000     0.003156    -0.000000
    0.000000     0.000000     0.001337
N# of calculated rec vectors: 268
Refined direct lattice:
a  =    6.582785  b  =    7.960259  c  =   18.790217
al =   90.322226  be =   92.869567  ga =   89.900372
Volume = 983.368871
Refined reciprocal lattice:
a*  =    0.152102  b*  =    0.125626  c*  =    0.053287
al* =   89.682363  be* =   87.130944  ga* =   90.083603
   No constraint
   UB - matrix:
       0.000307   -0.002705    0.000677   (  0.000001    0.000002    0.000001 )
       0.003697   -0.000174   -0.000261   (  0.000001    0.000002    0.000001 )
       0.000900    0.001607    0.001124   (  0.000001    0.000002    0.000001 )
   M - matrix:
       0.000015   -0.000000    0.000000   (  0.000000    0.000000    0.000000 )
      -0.000000    0.000010    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000002   (  0.000000    0.000000    0.000000 )
   Constraint
   UB - matrix:
       0.000307   -0.002705    0.000677   (  0.000001    0.000002    0.000001 )
       0.003697   -0.000174   -0.000261   (  0.000001    0.000002    0.000001 )
       0.000900    0.001607    0.001124   (  0.000001    0.000002    0.000001 )
   M - matrix:
       0.000015    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000010    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000002   (  0.000000    0.000000    0.000000 )
UB fit with 256 obs out of 723 (total:723,skipped:0) (35.41%)
    unit cell:
       6.584(3)  7.965(4) 18.781(10)       
      90.29(4)  92.88(4)  89.85(4)   
      V = 983.6(8) 
    unit cell:
       6.589(2)  7.961(8) 18.775(9)       
      90.0      92.91(3)  90.0      
      V = 984(1) 
UB fit with 256 obs out of 723 (total:723,skipped:0) (35.41%)
   UB - matrix:
       0.000307   -0.002705    0.000677   (  0.000001    0.000002    0.000001 )
       0.003697   -0.000174   -0.000261   (  0.000001    0.000002    0.000001 )
       0.000900    0.001607    0.001124   (  0.000001    0.000002    0.000001 )
   M - matrix:
       0.000015   -0.000000    0.000000   (  0.000000    0.000000    0.000000 )
      -0.000000    0.000010    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000002   (  0.000000    0.000000    0.000000 )
    unit cell:
       6.584(3)  7.965(4) 18.781(10)       
      90.29(4)  92.88(4)  89.85(4)   
      V = 983.6(8) 
   No constraint
   UB - matrix:
       0.000307   -0.002705    0.000677   (  0.000001    0.000002    0.000001 )
       0.003697   -0.000174   -0.000261   (  0.000001    0.000002    0.000001 )
       0.000900    0.001607    0.001124   (  0.000001    0.000002    0.000001 )
   M - matrix:
       0.000015   -0.000000    0.000000   (  0.000000    0.000000    0.000000 )
      -0.000000    0.000010    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000002   (  0.000000    0.000000    0.000000 )
   Constraint
   UB - matrix:
       0.000307   -0.002705    0.000677   (  0.000001    0.000002    0.000001 )
       0.003697   -0.000174   -0.000261   (  0.000001    0.000002    0.000001 )
       0.000900    0.001607    0.001124   (  0.000001    0.000002    0.000001 )
   M - matrix:
       0.000015    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000010    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000002   (  0.000000    0.000000    0.000000 )
UB fit with 256 obs out of 723 (total:723,skipped:0) (35.41%)
    unit cell:
       6.584(3)  7.965(4) 18.781(10)       
      90.29(4)  92.88(4)  89.85(4)   
      V = 983.6(8) 
    unit cell:
       6.589(2)  7.961(8) 18.775(9)       
      90.0      92.91(3)  90.0      
      V = 984(1) 
OTKP changes: 251 1 1 1 
Cycle   1 - Res:     0.023447, da=0.021480, sx=0.000824, sy=0.001084, h=0.005498, k=0.006685, l=0.003409, LM=0.000000
Cycle   2 - Res:     0.023215, da=0.021258, sx=0.000825, sy=0.001036, h=0.005480, k=0.006736, l=0.003144, LM=0.000000
Cycle   3 - Res:     0.023215, da=0.021258, sx=0.000825, sy=0.001036, h=0.005480, k=0.006737, l=0.003144, LM=0.000000
Cycle   4 - Res:     0.023215, da=0.021258, sx=0.000825, sy=0.001036, h=0.005480, k=0.006737, l=0.003144, LM=0.000000
Model change (all parameters):
Omega Offset        0.000000      0.000000               0               0  0
Kappa Offset        0.000000      0.000000               0               0  0
Phi Offset          0.000000      0.000000               0               0  0
Alpha Value        50.000000     50.000000               0               0  0
Beta Value          0.000000      0.000000               0               0  0
Theta Offset        0.000000      0.000000               0               0  0
Det. D. Scale     647.000000    647.000000               0               0  0
Det. Offset X     389.752044    389.636087       -0.115957     0.000190795  1
Det. Offset Y     144.774758    144.804620       0.0298621     9.65754e-05  1
Det. Rot. X         3.192129      3.073862       -0.118267     0.000190119  1
Det. Rot. Y         0.429465      0.429465               0               0  0
Det. Rot. Z         0.000000      0.000000               0               0  0
Det. Pixel D        1.000000      1.000000               0               0  0
Det. Pixel X        1.000000      1.000000               0               0  0
Det. Pixel Y        1.000000      1.000000               0               0  0
Det. Alpha         90.000000     90.000000               0               0  0
Det. Beta          90.000000     90.000000               0               0  0
Det. Gamma         90.000000     90.000000               0               0  0
Beam. Rot. Y        0.000000      0.000000               0               0  0
Beam. Rot. Z        0.000000      0.000000               0               0  0
Cryst. Rot. X     -31.686266    -31.687010    -0.000743568     0.000160921  1
Cryst. Rot. Y      13.642114     13.772664        0.130551     0.000220194  1
Cryst. Rot. Z     -85.252206    -85.259278     -0.00707178     8.04192e-05  1
Rec. latt. a*       0.152073      0.152089     1.63528e-05     2.06905e-07  1
Rec. latt. b*       0.125555      0.125538    -1.74555e-05     3.49158e-07  1
Rec. latt. c*       0.053313      0.053302    -1.10656e-05      1.0448e-07  1
Rec. latt. al*     89.721217     89.710929       -0.010288     0.000194259  1
Rec. latt. be*     87.118798     87.097867      -0.0209315     0.000139035  1
Rec. latt. ga*     90.138448     90.120774       -0.017674     0.000178405  1
Cryst. Dance X      0.030354      0.030354               0               0  0
Cryst. Dance Y      0.004038      0.004038               0               0  0
Cryst. Dance Z      0.000000      0.000000               0               0  0
   No constraint
   UB - matrix:
       0.000307   -0.002705    0.000677   (  0.000001    0.000002    0.000001 )
       0.003695   -0.000177   -0.000263   (  0.000002    0.000003    0.000001 )
       0.000909    0.001606    0.001124   (  0.000001    0.000002    0.000001 )
   M - matrix:
       0.000015   -0.000000    0.000000   (  0.000000    0.000000    0.000000 )
      -0.000000    0.000010    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000002   (  0.000000    0.000000    0.000000 )
   Constraint
   UB - matrix:
       0.000307   -0.002705    0.000677   (  0.000001    0.000002    0.000001 )
       0.003695   -0.000177   -0.000263   (  0.000002    0.000003    0.000001 )
       0.000909    0.001606    0.001124   (  0.000001    0.000002    0.000001 )
   M - matrix:
       0.000015    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000010    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000002   (  0.000000    0.000000    0.000000 )
UB fit with 255 obs out of 723 (total:723,skipped:0) (35.27%)
    unit cell:
       6.584(3)  7.966(4) 18.786(9)       
      90.28(4)  92.89(4)  89.88(5)  
      V = 984.1(8) 
    unit cell:
       6.589(2)  7.961(8) 18.784(9)       
      90.0      92.90(3)  90.0      
      V = 984(1) 
   No constraint
   UB - matrix:
       0.000307   -0.002705    0.000677   (  0.000001    0.000002    0.000001 )
       0.003695   -0.000177   -0.000263   (  0.000002    0.000003    0.000001 )
       0.000909    0.001606    0.001124   (  0.000001    0.000002    0.000001 )
   M - matrix:
       0.000015   -0.000000    0.000000   (  0.000000    0.000000    0.000000 )
      -0.000000    0.000010    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000002   (  0.000000    0.000000    0.000000 )
   Constraint
   UB - matrix:
       0.000307   -0.002705    0.000677   (  0.000001    0.000002    0.000001 )
       0.003695   -0.000177   -0.000263   (  0.000002    0.000003    0.000001 )
       0.000909    0.001606    0.001124   (  0.000001    0.000002    0.000001 )
   M - matrix:
       0.000015    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000010    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000002   (  0.000000    0.000000    0.000000 )
UB fit with 255 obs out of 723 (total:723,skipped:0) (35.27%)
    unit cell:
       6.584(3)  7.966(4) 18.786(9)       
      90.28(4)  92.89(4)  89.88(5)  
      V = 984.1(8) 
    unit cell:
       6.589(2)  7.961(8) 18.784(9)       
      90.0      92.90(3)  90.0      
      V = 984(1) 
Strong correlation between parameters detected: Det. Rot. X   
Strong correlation between parameters detected: Cryst. Rot. Y 
   No constraint
   UB - matrix:
       0.000307   -0.002705    0.000677   (  0.000001    0.000002    0.000001 )
       0.003697   -0.000174   -0.000261   (  0.000001    0.000002    0.000001 )
       0.000900    0.001607    0.001124   (  0.000001    0.000002    0.000001 )
   M - matrix:
       0.000015   -0.000000    0.000000   (  0.000000    0.000000    0.000000 )
      -0.000000    0.000010    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000002   (  0.000000    0.000000    0.000000 )
   Constraint
   UB - matrix:
       0.000307   -0.002705    0.000677   (  0.000001    0.000002    0.000001 )
       0.003697   -0.000174   -0.000261   (  0.000001    0.000002    0.000001 )
       0.000900    0.001607    0.001124   (  0.000001    0.000002    0.000001 )
   M - matrix:
       0.000015    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000010    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000002   (  0.000000    0.000000    0.000000 )
UB fit with 256 obs out of 723 (total:723,skipped:0) (35.41%)
    unit cell:
       6.584(3)  7.965(4) 18.781(10)       
      90.29(4)  92.88(4)  89.85(4)   
      V = 983.6(8) 
    unit cell:
       6.589(2)  7.961(8) 18.775(9)       
      90.0      92.91(3)  90.0      
      V = 984(1) 
Cycle   1 - Res:     0.023447, da=0.021480, sx=0.000824, sy=0.001084, h=0.005498, k=0.006685, l=0.003409, LM=0.000000
Cycle   2 - Res:     0.023215, da=0.021258, sx=0.000825, sy=0.001036, h=0.005480, k=0.006736, l=0.003144, LM=0.000000
Cycle   3 - Res:     0.023215, da=0.021258, sx=0.000825, sy=0.001036, h=0.005480, k=0.006737, l=0.003144, LM=0.000000
Cycle   4 - Res:     0.023215, da=0.021258, sx=0.000825, sy=0.001036, h=0.005480, k=0.006737, l=0.003144, LM=0.000000
Model change (all parameters):
Omega Offset        0.000000      0.000000               0               0  0
Kappa Offset        0.000000      0.000000               0               0  0
Phi Offset          0.000000      0.000000               0               0  0
Alpha Value        50.000000     50.000000               0               0  0
Beta Value          0.000000      0.000000               0               0  0
Theta Offset        0.000000      0.000000               0               0  0
Det. D. Scale     647.000000    647.000000               0               0  0
Det. Offset X     389.752044    389.636087       -0.115957     0.000190795  1
Det. Offset Y     144.774758    144.804620       0.0298621     9.65754e-05  1
Det. Rot. X         3.192129      3.073862       -0.118267     0.000190119  1
Det. Rot. Y         0.429465      0.429465               0               0  0
Det. Rot. Z         0.000000      0.000000               0               0  0
Det. Pixel D        1.000000      1.000000               0               0  0
Det. Pixel X        1.000000      1.000000               0               0  0
Det. Pixel Y        1.000000      1.000000               0               0  0
Det. Alpha         90.000000     90.000000               0               0  0
Det. Beta          90.000000     90.000000               0               0  0
Det. Gamma         90.000000     90.000000               0               0  0
Beam. Rot. Y        0.000000      0.000000               0               0  0
Beam. Rot. Z        0.000000      0.000000               0               0  0
Cryst. Rot. X     -31.686266    -31.687010    -0.000743568     0.000160921  1
Cryst. Rot. Y      13.642114     13.772664        0.130551     0.000220194  1
Cryst. Rot. Z     -85.252206    -85.259278     -0.00707178     8.04192e-05  1
Rec. latt. a*       0.152073      0.152089     1.63528e-05     2.06905e-07  1
Rec. latt. b*       0.125555      0.125538    -1.74555e-05     3.49158e-07  1
Rec. latt. c*       0.053313      0.053302    -1.10656e-05      1.0448e-07  1
Rec. latt. al*     89.721217     89.710929       -0.010288     0.000194259  1
Rec. latt. be*     87.118798     87.097867      -0.0209315     0.000139035  1
Rec. latt. ga*     90.138448     90.120774       -0.017674     0.000178405  1
Cryst. Dance X      0.030354      0.030354               0               0  0
Cryst. Dance Y      0.004038      0.004038               0               0  0
Cryst. Dance Z      0.000000      0.000000               0               0  0
   No constraint
   UB - matrix:
       0.000307   -0.002705    0.000677   (  0.000001    0.000002    0.000001 )
       0.003695   -0.000177   -0.000263   (  0.000002    0.000003    0.000001 )
       0.000909    0.001606    0.001124   (  0.000001    0.000002    0.000001 )
   M - matrix:
       0.000015   -0.000000    0.000000   (  0.000000    0.000000    0.000000 )
      -0.000000    0.000010    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000002   (  0.000000    0.000000    0.000000 )
   Constraint
   UB - matrix:
       0.000307   -0.002705    0.000677   (  0.000001    0.000002    0.000001 )
       0.003695   -0.000177   -0.000263   (  0.000002    0.000003    0.000001 )
       0.000909    0.001606    0.001124   (  0.000001    0.000002    0.000001 )
   M - matrix:
       0.000015    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000010    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000002   (  0.000000    0.000000    0.000000 )
UB fit with 255 obs out of 723 (total:723,skipped:0) (35.27%)
    unit cell:
       6.584(3)  7.966(4) 18.786(9)       
      90.28(4)  92.89(4)  89.88(5)  
      V = 984.1(8) 
    unit cell:
       6.589(2)  7.961(8) 18.784(9)       
      90.0      92.90(3)  90.0      
      V = 984(1) 
   No constraint
   UB - matrix:
       0.000307   -0.002705    0.000677   (  0.000001    0.000002    0.000001 )
       0.003695   -0.000177   -0.000263   (  0.000002    0.000003    0.000001 )
       0.000909    0.001606    0.001124   (  0.000001    0.000002    0.000001 )
   M - matrix:
       0.000015   -0.000000    0.000000   (  0.000000    0.000000    0.000000 )
      -0.000000    0.000010    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000002   (  0.000000    0.000000    0.000000 )
   Constraint
   UB - matrix:
       0.000307   -0.002705    0.000677   (  0.000001    0.000002    0.000001 )
       0.003695   -0.000177   -0.000263   (  0.000002    0.000003    0.000001 )
       0.000909    0.001606    0.001124   (  0.000001    0.000002    0.000001 )
   M - matrix:
       0.000015    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000010    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000002   (  0.000000    0.000000    0.000000 )
UB fit with 255 obs out of 723 (total:723,skipped:0) (35.27%)
    unit cell:
       6.584(3)  7.966(4) 18.786(9)       
      90.28(4)  92.89(4)  89.88(5)  
      V = 984.1(8) 
    unit cell:
       6.589(2)  7.961(8) 18.784(9)       
      90.0      92.90(3)  90.0      
      V = 984(1) 
   No constraint
   UB - matrix:
       0.000307   -0.002705    0.000677   (  0.000001    0.000002    0.000001 )
       0.003697   -0.000174   -0.000261   (  0.000001    0.000002    0.000001 )
       0.000900    0.001607    0.001124   (  0.000001    0.000002    0.000001 )
   M - matrix:
       0.000015   -0.000000    0.000000   (  0.000000    0.000000    0.000000 )
      -0.000000    0.000010    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000002   (  0.000000    0.000000    0.000000 )
   Constraint
   UB - matrix:
       0.000307   -0.002705    0.000677   (  0.000001    0.000002    0.000001 )
       0.003697   -0.000174   -0.000261   (  0.000001    0.000002    0.000001 )
       0.000900    0.001607    0.001124   (  0.000001    0.000002    0.000001 )
   M - matrix:
       0.000015    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000010    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000002   (  0.000000    0.000000    0.000000 )
UB fit with 256 obs out of 723 (total:723,skipped:0) (35.41%)
    unit cell:
       6.584(3)  7.965(4) 18.781(10)       
      90.29(4)  92.88(4)  89.85(4)   
      V = 983.6(8) 
    unit cell:
       6.589(2)  7.961(8) 18.775(9)       
      90.0      92.91(3)  90.0      
      V = 984(1) 
Cycle   1 - Res:     0.023447, da=0.021480, sx=0.000824, sy=0.001084, h=0.005498, k=0.006685, l=0.003409, LM=0.000000
Cycle   2 - Res:     0.023215, da=0.021258, sx=0.000825, sy=0.001036, h=0.005480, k=0.006736, l=0.003144, LM=0.000000
Cycle   3 - Res:     0.023215, da=0.021258, sx=0.000825, sy=0.001036, h=0.005480, k=0.006737, l=0.003144, LM=0.000000
Cycle   4 - Res:     0.023215, da=0.021258, sx=0.000825, sy=0.001036, h=0.005480, k=0.006737, l=0.003144, LM=0.000000
Model change (all parameters):
Omega Offset        0.000000      0.000000               0               0  0
Kappa Offset        0.000000      0.000000               0               0  0
Phi Offset          0.000000      0.000000               0               0  0
Alpha Value        50.000000     50.000000               0               0  0
Beta Value          0.000000      0.000000               0               0  0
Theta Offset        0.000000      0.000000               0               0  0
Det. D. Scale     647.000000    647.000000               0               0  0
Det. Offset X     389.752044    389.636087       -0.115957     0.000190795  1
Det. Offset Y     144.774758    144.804620       0.0298621     9.65754e-05  1
Det. Rot. X         3.192129      3.073862       -0.118267     0.000190119  1
Det. Rot. Y         0.429465      0.429465               0               0  0
Det. Rot. Z         0.000000      0.000000               0               0  0
Det. Pixel D        1.000000      1.000000               0               0  0
Det. Pixel X        1.000000      1.000000               0               0  0
Det. Pixel Y        1.000000      1.000000               0               0  0
Det. Alpha         90.000000     90.000000               0               0  0
Det. Beta          90.000000     90.000000               0               0  0
Det. Gamma         90.000000     90.000000               0               0  0
Beam. Rot. Y        0.000000      0.000000               0               0  0
Beam. Rot. Z        0.000000      0.000000               0               0  0
Cryst. Rot. X     -31.686266    -31.687010    -0.000743568     0.000160921  1
Cryst. Rot. Y      13.642114     13.772664        0.130551     0.000220194  1
Cryst. Rot. Z     -85.252206    -85.259278     -0.00707178     8.04192e-05  1
Rec. latt. a*       0.152073      0.152089     1.63528e-05     2.06905e-07  1
Rec. latt. b*       0.125555      0.125538    -1.74555e-05     3.49158e-07  1
Rec. latt. c*       0.053313      0.053302    -1.10656e-05      1.0448e-07  1
Rec. latt. al*     89.721217     89.710929       -0.010288     0.000194259  1
Rec. latt. be*     87.118798     87.097867      -0.0209315     0.000139035  1
Rec. latt. ga*     90.138448     90.120774       -0.017674     0.000178405  1
Cryst. Dance X      0.030354      0.030354               0               0  0
Cryst. Dance Y      0.004038      0.004038               0               0  0
Cryst. Dance Z      0.000000      0.000000               0               0  0
   No constraint
   UB - matrix:
       0.000307   -0.002705    0.000677   (  0.000001    0.000002    0.000001 )
       0.003695   -0.000177   -0.000263   (  0.000002    0.000003    0.000001 )
       0.000909    0.001606    0.001124   (  0.000001    0.000002    0.000001 )
   M - matrix:
       0.000015   -0.000000    0.000000   (  0.000000    0.000000    0.000000 )
      -0.000000    0.000010    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000002   (  0.000000    0.000000    0.000000 )
   Constraint
   UB - matrix:
       0.000307   -0.002705    0.000677   (  0.000001    0.000002    0.000001 )
       0.003695   -0.000177   -0.000263   (  0.000002    0.000003    0.000001 )
       0.000909    0.001606    0.001124   (  0.000001    0.000002    0.000001 )
   M - matrix:
       0.000015    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000010    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000002   (  0.000000    0.000000    0.000000 )
UB fit with 255 obs out of 723 (total:723,skipped:0) (35.27%)
    unit cell:
       6.584(3)  7.966(4) 18.786(9)       
      90.28(4)  92.89(4)  89.88(5)  
      V = 984.1(8) 
    unit cell:
       6.589(2)  7.961(8) 18.784(9)       
      90.0      92.90(3)  90.0      
      V = 984(1) 
   No constraint
   UB - matrix:
       0.000307   -0.002705    0.000677   (  0.000001    0.000002    0.000001 )
       0.003695   -0.000177   -0.000263   (  0.000002    0.000003    0.000001 )
       0.000909    0.001606    0.001124   (  0.000001    0.000002    0.000001 )
   M - matrix:
       0.000015   -0.000000    0.000000   (  0.000000    0.000000    0.000000 )
      -0.000000    0.000010    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000002   (  0.000000    0.000000    0.000000 )
   Constraint
   UB - matrix:
       0.000307   -0.002705    0.000677   (  0.000001    0.000002    0.000001 )
       0.003695   -0.000177   -0.000263   (  0.000002    0.000003    0.000001 )
       0.000909    0.001606    0.001124   (  0.000001    0.000002    0.000001 )
   M - matrix:
       0.000015    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000010    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000002   (  0.000000    0.000000    0.000000 )
UB fit with 255 obs out of 723 (total:723,skipped:0) (35.27%)
    unit cell:
       6.584(3)  7.966(4) 18.786(9)       
      90.28(4)  92.89(4)  89.88(5)  
      V = 984.1(8) 
    unit cell:
       6.589(2)  7.961(8) 18.784(9)       
      90.0      92.90(3)  90.0      
      V = 984(1) 
   No constraint
   UB - matrix:
       0.000307   -0.002705    0.000677   (  0.000001    0.000002    0.000001 )
       0.003697   -0.000174   -0.000261   (  0.000001    0.000002    0.000001 )
       0.000900    0.001607    0.001124   (  0.000001    0.000002    0.000001 )
   M - matrix:
       0.000015   -0.000000    0.000000   (  0.000000    0.000000    0.000000 )
      -0.000000    0.000010    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000002   (  0.000000    0.000000    0.000000 )
   Constraint
   UB - matrix:
       0.000307   -0.002705    0.000677   (  0.000001    0.000002    0.000001 )
       0.003697   -0.000174   -0.000261   (  0.000001    0.000002    0.000001 )
       0.000900    0.001607    0.001124   (  0.000001    0.000002    0.000001 )
   M - matrix:
       0.000015    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000010    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000002   (  0.000000    0.000000    0.000000 )
UB fit with 256 obs out of 723 (total:723,skipped:0) (35.41%)
    unit cell:
       6.584(3)  7.965(4) 18.781(10)       
      90.29(4)  92.88(4)  89.85(4)   
      V = 983.6(8) 
    unit cell:
       6.589(2)  7.961(8) 18.775(9)       
      90.0      92.91(3)  90.0      
      V = 984(1) 
Cycle   1 - Res:     0.023447, da=0.021480, sx=0.000824, sy=0.001084, h=0.005498, k=0.006685, l=0.003409, LM=0.000000
Cycle   2 - Res:     0.023437, da=0.021482, sx=0.000824, sy=0.001069, h=0.005497, k=0.006691, l=0.003322, LM=0.000000
Cycle   3 - Res:     0.023437, da=0.021482, sx=0.000824, sy=0.001069, h=0.005497, k=0.006691, l=0.003322, LM=0.000000
Cycle   4 - Res:     0.023437, da=0.021482, sx=0.000824, sy=0.001069, h=0.005497, k=0.006691, l=0.003322, LM=0.000000
Model change (all parameters):
Omega Offset        0.000000      0.000000               0               0  0
Kappa Offset        0.000000      0.000000               0               0  0
Phi Offset          0.000000      0.000000               0               0  0
Alpha Value        50.000000     50.000000               0               0  0
Beta Value          0.000000      0.000000               0               0  0
Theta Offset        0.000000      0.000000               0               0  0
Det. D. Scale     647.000000    647.000000               0               0  0
Det. Offset X     389.752044    389.738724      -0.0133204     9.65018e-05  1
Det. Offset Y     144.774758    144.812437       0.0376786     9.64949e-05  1
Det. Rot. X         3.192129      3.192129               0               0  0
Det. Rot. Y         0.429465      0.429465               0               0  0
Det. Rot. Z         0.000000      0.000000               0               0  0
Det. Pixel D        1.000000      1.000000               0               0  0
Det. Pixel X        1.000000      1.000000               0               0  0
Det. Pixel Y        1.000000      1.000000               0               0  0
Det. Alpha         90.000000     90.000000               0               0  0
Det. Beta          90.000000     90.000000               0               0  0
Det. Gamma         90.000000     90.000000               0               0  0
Beam. Rot. Y        0.000000      0.000000               0               0  0
Beam. Rot. Z        0.000000      0.000000               0               0  0
Cryst. Rot. X     -31.686266    -31.690053     -0.00378669     0.000162001  1
Cryst. Rot. Y      13.642114     13.644414      0.00229959      7.7978e-05  1
Cryst. Rot. Z     -85.252206    -85.251906     0.000299454     8.01014e-05  1
Rec. latt. a*       0.152073      0.152073     1.67397e-07     2.06789e-07  1
Rec. latt. b*       0.125555      0.125557     1.65289e-06     3.50382e-07  1
Rec. latt. c*       0.053313      0.053309    -4.49052e-06     1.04633e-07  1
Rec. latt. al*     89.721217     89.719264     -0.00195269     0.000195205  1
Rec. latt. be*     87.118798     87.116574     -0.00222391     0.000136746  1
Rec. latt. ga*     90.138448     90.137329     -0.00111897     0.000177719  1
Cryst. Dance X      0.030354      0.030354               0               0  0
Cryst. Dance Y      0.004038      0.004038               0               0  0
Cryst. Dance Z      0.000000      0.000000               0               0  0
   No constraint
   UB - matrix:
       0.000307   -0.002705    0.000677   (  0.000001    0.000002    0.000001 )
       0.003697   -0.000174   -0.000260   (  0.000001    0.000002    0.000001 )
       0.000900    0.001607    0.001124   (  0.000001    0.000002    0.000001 )
   M - matrix:
       0.000015   -0.000000    0.000000   (  0.000000    0.000000    0.000000 )
      -0.000000    0.000010    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000002   (  0.000000    0.000000    0.000000 )
   Constraint
   UB - matrix:
       0.000307   -0.002705    0.000677   (  0.000001    0.000002    0.000001 )
       0.003697   -0.000174   -0.000260   (  0.000001    0.000002    0.000001 )
       0.000900    0.001607    0.001124   (  0.000001    0.000002    0.000001 )
   M - matrix:
       0.000015    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000010    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000002   (  0.000000    0.000000    0.000000 )
UB fit with 254 obs out of 723 (total:723,skipped:0) (35.13%)
    unit cell:
       6.584(3)  7.965(4) 18.785(9)       
      90.28(4)  92.89(4)  89.85(4)  
      V = 983.9(8) 
    unit cell:
       6.589(2)  7.962(8) 18.781(9)       
      90.0      92.91(3)  90.0      
      V = 984(1) 
   No constraint
   UB - matrix:
       0.000307   -0.002705    0.000677   (  0.000001    0.000002    0.000001 )
       0.003697   -0.000174   -0.000260   (  0.000001    0.000002    0.000001 )
       0.000900    0.001607    0.001124   (  0.000001    0.000002    0.000001 )
   M - matrix:
       0.000015   -0.000000    0.000000   (  0.000000    0.000000    0.000000 )
      -0.000000    0.000010    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000002   (  0.000000    0.000000    0.000000 )
   Constraint
   UB - matrix:
       0.000307   -0.002705    0.000677   (  0.000001    0.000002    0.000001 )
       0.003697   -0.000174   -0.000260   (  0.000001    0.000002    0.000001 )
       0.000900    0.001607    0.001124   (  0.000001    0.000002    0.000001 )
   M - matrix:
       0.000015    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000010    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000002   (  0.000000    0.000000    0.000000 )
UB fit with 254 obs out of 723 (total:723,skipped:0) (35.13%)
    unit cell:
       6.584(3)  7.965(4) 18.785(9)       
      90.28(4)  92.89(4)  89.85(4)  
      V = 983.9(8) 
    unit cell:
       6.589(2)  7.962(8) 18.781(9)       
      90.0      92.91(3)  90.0      
      V = 984(1) 
   No constraint
   UB - matrix:
       0.000307   -0.002705    0.000677   (  0.000001    0.000002    0.000001 )
       0.003697   -0.000174   -0.000261   (  0.000001    0.000002    0.000001 )
       0.000900    0.001607    0.001124   (  0.000001    0.000002    0.000001 )
   M - matrix:
       0.000015   -0.000000    0.000000   (  0.000000    0.000000    0.000000 )
      -0.000000    0.000010    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000002   (  0.000000    0.000000    0.000000 )
   Constraint
   UB - matrix:
       0.000307   -0.002705    0.000677   (  0.000001    0.000002    0.000001 )
       0.003697   -0.000174   -0.000261   (  0.000001    0.000002    0.000001 )
       0.000900    0.001607    0.001124   (  0.000001    0.000002    0.000001 )
   M - matrix:
       0.000015    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000010    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000002   (  0.000000    0.000000    0.000000 )
UB fit with 256 obs out of 723 (total:723,skipped:0) (35.41%)
    unit cell:
       6.584(3)  7.965(4) 18.781(10)       
      90.29(4)  92.88(4)  89.85(4)   
      V = 983.6(8) 
    unit cell:
       6.589(2)  7.961(8) 18.775(9)       
      90.0      92.91(3)  90.0      
      V = 984(1) 
UB fit with 256 obs out of 723 (total:723,skipped:0) (35.41%)
   UB - matrix:
       0.000307   -0.002705    0.000677   (  0.000001    0.000002    0.000001 )
       0.003697   -0.000174   -0.000261   (  0.000001    0.000002    0.000001 )
       0.000900    0.001607    0.001124   (  0.000001    0.000002    0.000001 )
   M - matrix:
       0.000015   -0.000000    0.000000   (  0.000000    0.000000    0.000000 )
      -0.000000    0.000010    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000002   (  0.000000    0.000000    0.000000 )
    unit cell:
       6.584(3)  7.965(4) 18.781(10)       
      90.29(4)  92.88(4)  89.85(4)   
      V = 983.6(8) 
WD P/CAL INFO: D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7296\exp_7296_cracker.par written
 
Instrument model: dd: 647.00, x0: 389.75, y0: 144.77, 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-53-5NH295CH3\exp_7296\exp_7296.CAP_shape' to 'D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7296\bup\exp_7296_Thu-Sep-19-11-49-51-2024.CAP_shape')
Writing tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7296\exp_7296_peakhunt"
594 peak differences on 328 frames put into peak table
Writing tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7296\exp_7296_peakhunt"
WD P/CAL INFO: D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7296\exp_7296_cracker.par written
 
Instrument model: dd: 647.00, x0: 389.75, y0: 144.77, 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-53-5NH295CH3\exp_7296\exp_7296.CAP_shape' to 'D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7296\bup\exp_7296_Thu-Sep-19-11-49-57-2024.CAP_shape')
CRYSALIS INFO: No changes in tabbin file! Automatic save skipped (pWriteKM4PeakTableAndPrintTABBIN)!
594 peak differences on 328 frames put into peak table
UM TWINTTT COMMAND: um twinttt 2.0 120.0 2
um twinttt 2.0 120.0 2

UM TWINTTT INFO: Searching cell for component #1...
   No constraint
   UB - matrix:
       0.000307   -0.002705    0.000677   (  0.000001    0.000002    0.000001 )
       0.003697   -0.000174   -0.000261   (  0.000001    0.000002    0.000001 )
       0.000900    0.001607    0.001124   (  0.000001    0.000002    0.000001 )
   M - matrix:
       0.000015   -0.000000    0.000000   (  0.000000    0.000000    0.000000 )
      -0.000000    0.000010    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000002   (  0.000000    0.000000    0.000000 )
   Constraint
   UB - matrix:
       0.000307   -0.002705    0.000677   (  0.000001    0.000002    0.000001 )
       0.003697   -0.000174   -0.000261   (  0.000001    0.000002    0.000001 )
       0.000900    0.001607    0.001124   (  0.000001    0.000002    0.000001 )
   M - matrix:
       0.000015    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000010    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000002   (  0.000000    0.000000    0.000000 )
UB fit with 256 obs out of 723 (total:723,skipped:0) (35.41%)
    unit cell:
       6.584(3)  7.965(4) 18.781(10)       
      90.29(4)  92.88(4)  89.85(4)   
      V = 983.6(8) 
    unit cell:
       6.589(2)  7.961(8) 18.775(9)       
      90.0      92.91(3)  90.0      
      V = 984(1) 

UM TWINTTT INFO: Searching cell for component #2...
UM TTT - Duisenberg-like algorithm lattice finding - Rigaku Oxford Diffraction 2004-2024 (version: 1.6)

UM TTT INFO: random number seed 1726739401!
UM TTT INFO: Expected lattice sizes: min=3.000 max=38.000
UM TTT INFO: The intermediate cell results can be recalled from the UM TTTRINGBUFFER. All best cell results carry a consecutive solution number. The ring buffer is limited to 140 entries
UM TTT INFO: subsetting of data not required (ioksetupdirax)!
Peak table: 467(sub) 467(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 467(sub) 467(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
UM TTTSOLUTION  1:   1 145(sub) 171(all), mI(41, 2)    6.59    7.97   18.80  89.75  92.90  89.95 pr:    986.38, r:     986.38
Peak table: 467(sub) 467(all)
Best cell:   145 indexed, Niggli mI(41, 2):     6.59     7.97    18.80    89.75    92.90    89.95 prim:    986.38, red:     986.38
UM TTTSOLUTION  1:   2 145(sub) 171(all), mI(41, 2)    6.59    7.97   18.80  89.75  92.90  89.95 pr:    986.38, r:     986.38
Peak table: 467(sub) 467(all)
Best cell:   145 indexed, Niggli mI(41, 2):     6.59     7.97    18.80    89.75    92.90    89.95 prim:    986.38, red:     986.38
UM TTTSOLUTION  1:   3 145(sub) 171(all), mI(41, 2)    6.59    7.97   18.80  89.75  92.90  89.95 pr:    986.38, r:     986.38
Peak table: 467(sub) 467(all)
Best cell:   145 indexed, Niggli mI(41, 2):     6.59     7.97    18.80    89.75    92.90    89.95 prim:    986.38, red:     986.38
UM TTTSOLUTION  1:   4 145(sub) 171(all), mI(41, 2)    6.59    7.97   18.80  89.75  92.90  89.95 pr:    986.38, r:     986.38
Peak table: 467(sub) 467(all)
Best cell:   145 indexed, Niggli mI(41, 2):     6.59     7.97    18.80    89.75    92.90    89.95 prim:    986.38, red:     986.38
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:   5 145(sub) 171(all), mI(41, 2)    6.59    7.97   18.80  89.75  92.90  89.95 pr:    986.38, r:     986.38
Peak table: 467(sub) 467(all)
Best cell:   145 indexed, Niggli mI(41, 2):     6.59     7.97    18.80    89.75    92.90    89.95 prim:    986.38, red:     986.38
UM TTTSOLUTION  1:   6 145(sub) 171(all), mI(41, 2)    6.59    7.97   18.80  89.75  92.90  89.95 pr:    986.38, r:     986.38
Peak table: 467(sub) 467(all)
Best cell:   145 indexed, Niggli mI(41, 2):     6.59     7.97    18.80    89.75    92.90    89.95 prim:    986.38, red:     986.38
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:   7 145(sub) 171(all), mI(41, 2)    6.59    7.97   18.80  89.75  92.90  89.95 pr:    986.38, r:     986.38
Peak table: 467(sub) 467(all)
Best cell:   145 indexed, Niggli mI(41, 2):     6.59     7.97    18.80    89.75    92.90    89.95 prim:    986.38, red:     986.38
UM TTTSOLUTION  1:   8 145(sub) 171(all), mI(41, 2)    6.59    7.97   18.80  89.75  92.90  89.95 pr:    986.38, r:     986.38
Peak table: 467(sub) 467(all)
Best cell:   145 indexed, Niggli mI(41, 2):     6.59     7.97    18.80    89.75    92.90    89.95 prim:    986.38, red:     986.38
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:   9 145(sub) 171(all), mI(41, 2)    6.59    7.97   18.80  89.75  92.90  89.95 pr:    986.38, r:     986.38
Peak table: 467(sub) 467(all)
Best cell:   145 indexed, Niggli mI(41, 2):     6.59     7.97    18.80    89.75    92.90    89.95 prim:    986.38, red:     986.38
UM TTTSOLUTION  1:  10 145(sub) 171(all), mI(41, 2)    6.59    7.97   18.80  89.75  92.90  89.95 pr:    986.38, r:     986.38
Peak table: 467(sub) 467(all)
Best cell:   145 indexed, Niggli mI(41, 2):     6.59     7.97    18.80    89.75    92.90    89.95 prim:    986.38, red:     986.38
Make subset: 0.00003
Make T-vectors: 0.05123
Make unit cell: 0.03040
Primitive unit cell refinement
UB fit with 185 obs out of 467 (total:723,skipped:256) (39.61%)
   UB - matrix:
       0.001361   -0.002892   -0.001298   (  0.000001    0.000002    0.000001 )
      -0.003154   -0.001815   -0.000049   (  0.000001    0.000002    0.000001 )
      -0.001999    0.000131   -0.002337   (  0.000001    0.000002    0.000001 )
   M - matrix:
       0.000016    0.000002    0.000003   (  0.000000    0.000000    0.000000 )
       0.000002    0.000012    0.000004   (  0.000000    0.000000    0.000000 )
       0.000003    0.000004    0.000007   (  0.000000    0.000000    0.000000 )
    unit cell:
        6.585(11)   7.973(11) 10.564(14)       
      111.85(13)  105.42(13)  90.07(12)  
      V = 493(1) 
   No constraint
   UB - matrix:
       0.002008    0.002241    0.000649   (  0.000004    0.000003    0.000001 )
      -0.003137    0.001787    0.000023   (  0.000005    0.000005    0.000002 )
      -0.000832   -0.001301    0.001168   (  0.000004    0.000004    0.000001 )
   M - matrix:
       0.000015   -0.000000    0.000000   (  0.000000    0.000000    0.000000 )
      -0.000000    0.000010   -0.000000   (  0.000000    0.000000    0.000000 )
       0.000000   -0.000000    0.000002   (  0.000000    0.000000    0.000000 )
   Constraint
   UB - matrix:
       0.002008    0.002241    0.000649   (  0.000004    0.000003    0.000001 )
      -0.003137    0.001787    0.000023   (  0.000005    0.000005    0.000002 )
      -0.000832   -0.001301    0.001168   (  0.000004    0.000004    0.000001 )
   M - matrix:
       0.000015    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000010    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000002   (  0.000000    0.000000    0.000000 )
UB fit with 171 obs out of 467 (total:723,skipped:256) (36.62%)
    unit cell:
       6.585(8)  7.975(9) 18.807(19)       
      89.66(8)  92.92(9)  89.90(10)  
      V = 986(2) 
    unit cell:
       6.595(4)  7.966(7) 18.799(11)       
      90.0      92.99(5)  90.0       
      V = 986(1) 
um TTT end at 0.201758 seconds
Rigaku Oxford Diffraction Twin Indexation utility ((C) 2004-2024, 1.0)

Twin overlap distance 0.00700 Ang-1; hkl integer tolerance:  0.12500
Reflections in peak table: 723
Component 1: refined and used for overlap check
UM SARRAY 0   0.00031  -0.00271   0.00068    0.00370  -0.00017  -0.00026    0.00090   0.00161   0.00112
Component 2: refined and used for overlap check
UM SARRAY 1   0.00201   0.00224   0.00065   -0.00314   0.00179   0.00002   -0.00083  -0.00130   0.00117
Component 3: not present
Component 4: not present
Component 5: not present
Component 6: not present
Component 7: not present
Component 8: not present
 
Pre refinement indexation of component 1: all=   723 skipped=     0 used=   723 indexed=   256
Pre refinement indexation of component 2: all=   723 skipped=     0 used=   723 indexed=   184
 
Twin analysis: Component 1 with component 2
TL  =UB[1]-1*UB[2]:  -0.8208   0.4234   0.0746    -0.6305  -0.8505   0.0100     0.8180  -0.2809   0.9647   det 0.997224
TL-1=UB[2]*UB[1]-1:  -0.8199  -0.4306   0.0679     0.6182  -0.8552  -0.0389     0.8752   0.1161   0.9677   det 1.002784
Rot= -148.6320 deg around the following vectors: 
Reciprocal space (hkl): 0.0398 -0.0102 0.9992
Direct space (uvw)    : 0.4213 -0.0412 0.9060
Distances component 0 with component 1: Aver=0.0014218 Ang-1, min=0.0002621 Ang-1, max=0.0025079 Ang-1
Twin analysis: Component 2 with component 1
TL  =UB[2]-1*UB[1]:  -0.8199  -0.4306   0.0679     0.6182  -0.8552  -0.0389     0.8752   0.1161   0.9677   det 1.002784
TL-1=UB[1]*UB[2]-1:  -0.8208   0.4234   0.0746    -0.6305  -0.8505   0.0100     0.8180  -0.2809   0.9647   det 0.997224
Rot= 148.6320 deg around the following vectors: 
Reciprocal space (hkl): 0.0395 -0.0056 0.9992
Direct space (uvw)    : 0.4216 -0.0411 0.9058
Distances component 1 with component 0: Aver=0.0011930 Ang-1, min=0.0000471 Ang-1, max=0.0024222 Ang-1
Component overlap analysis: Overlap distance 0.00700 Ang-1
Reflections in peak table: 723 of which 723 are used.
Component 1:          0 used
Component 2:          0 used
      total:          0 used (non-overlapping>0.00700) of 723 usable
 
UM ITWIN INFO: A matrix of component 1 not invertable (ileastsquareubumitwin)
UM ITWIN INFO: A matrix of component 2 not invertable (ileastsquareubumitwin)
 
   No constraint
   UB - matrix:
       0.000307   -0.002705    0.000677   (  0.000001    0.000002    0.000001 )
       0.003697   -0.000174   -0.000261   (  0.000001    0.000002    0.000001 )
       0.000900    0.001607    0.001124   (  0.000001    0.000002    0.000001 )
   M - matrix:
       0.000015   -0.000000    0.000000   (  0.000000    0.000000    0.000000 )
      -0.000000    0.000010    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000002   (  0.000000    0.000000    0.000000 )
   Constraint
   UB - matrix:
       0.000307   -0.002705    0.000677   (  0.000001    0.000002    0.000001 )
       0.003697   -0.000174   -0.000261   (  0.000001    0.000002    0.000001 )
       0.000900    0.001607    0.001124   (  0.000001    0.000002    0.000001 )
   M - matrix:
       0.000015    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000010    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000002   (  0.000000    0.000000    0.000000 )
UB fit with 256 obs out of 723 (total:723,skipped:0) (35.41%)
    unit cell:
       6.584(3)  7.965(4) 18.781(10)       
      90.29(4)  92.88(4)  89.85(4)   
      V = 983.6(8) 
    unit cell:
       6.589(2)  7.961(8) 18.775(9)       
      90.0      92.91(3)  90.0      
      V = 984(1) 
Rigaku Oxford Diffraction Twin Indexation utility ((C) 2004-2024, 1.0)

Twin overlap distance 0.00700 Ang-1; hkl integer tolerance:  0.12500
Reflections in peak table: 723
Component 1: refined and not used for overlap check
UM SARRAY 0   0.00031  -0.00271   0.00068    0.00370  -0.00017  -0.00026    0.00090   0.00161   0.00112
Component 2: refined and not used for overlap check
UM SARRAY 1   0.00201   0.00224   0.00065   -0.00314   0.00179   0.00002   -0.00083  -0.00130   0.00117
Component 3: not present
Component 4: not present
Component 5: not present
Component 6: not present
Component 7: not present
Component 8: not present
 
Pre refinement indexation of component 1: all=   723 skipped=     0 used=   723 indexed=   256
Pre refinement indexation of component 2: all=   723 skipped=     0 used=   723 indexed=   184
 
Component overlap analysis: Overlap distance 0.00700 Ang-1
Reflections in peak table: 723 of which 723 are used.
      total:          0 used (non-overlapping>0.00700) of 723 usable
 
Indexation component 1
-Indexed pre=256 post=256
-Pre UB
 UM SARRAY 0   0.00031  -0.00271   0.00068    0.00370  -0.00017  -0.00026    0.00090   0.00161   0.00112
-Post UB
 UM SARRAY 0   0.00031  -0.00271   0.00068    0.00370  -0.00017  -0.00026    0.00090   0.00161   0.00112
-Pre cell
     6.58414      7.96475     18.78104       90.28610     92.88192     89.84734      983.63642  
 (   0.00265) (   0.00415) (   0.00987)   (   0.04288) (   0.04059) (   0.04301)   (   0.81643) 
-Post cell
     6.58414      7.96475     18.78104       90.28611     92.88192     89.84734      983.63642  
 (   0.00265) (   0.00415) (   0.00987)   (   0.04288) (   0.04059) (   0.04301)   (   0.81643) 
Indexation component 2
-Indexed pre=184 post=184
-Pre UB
 UM SARRAY 1   0.00201   0.00224   0.00065   -0.00314   0.00179   0.00002   -0.00083  -0.00130   0.00117
-Post UB
 UM SARRAY 1   0.00201   0.00224   0.00065   -0.00314   0.00179   0.00002   -0.00083  -0.00130   0.00117
-Pre cell
     6.58526      7.97466     18.80743       89.66183     92.92021     89.90081      986.37488  
 (   0.00881) (   0.00981) (   0.02145)   (   0.09607) (   0.10037) (   0.10406)   (   2.11442) 
-Post cell
     6.57270      7.98222     18.79593       89.60709     93.01524     89.81180      984.72906  
 (   0.00879) (   0.00982) (   0.02144)   (   0.09606) (   0.10033) (   0.10399)   (   2.10972) 
 
UB fit with 256 obs out of 723 (total:723,skipped:0) (35.41%)
   UB - matrix:
       0.000307   -0.002705    0.000677   (  0.000001    0.000002    0.000001 )
       0.003697   -0.000174   -0.000261   (  0.000001    0.000002    0.000001 )
       0.000900    0.001607    0.001124   (  0.000001    0.000002    0.000001 )
   M - matrix:
       0.000015   -0.000000    0.000000   (  0.000000    0.000000    0.000000 )
      -0.000000    0.000010    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000002   (  0.000000    0.000000    0.000000 )
    unit cell:
       6.584(3)  7.965(4) 18.781(10)       
      90.29(4)  92.88(4)  89.85(4)   
      V = 983.6(8) 
UB fit with 256 obs out of 723 (total:723,skipped:0) (35.41%)
   UB - matrix:
       0.000307   -0.002705    0.000677   (  0.000001    0.000002    0.000001 )
       0.003697   -0.000174   -0.000261   (  0.000001    0.000002    0.000001 )
       0.000900    0.001607    0.001124   (  0.000001    0.000002    0.000001 )
   M - matrix:
       0.000015   -0.000000    0.000000   (  0.000000    0.000000    0.000000 )
      -0.000000    0.000010    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000002   (  0.000000    0.000000    0.000000 )
    unit cell:
       6.584(3)  7.965(4) 18.781(10)       
      90.29(4)  92.88(4)  89.85(4)   
      V = 983.6(8) 
   No constraint
   UB - matrix:
       0.000307   -0.002705    0.000677   (  0.000001    0.000002    0.000001 )
       0.003697   -0.000174   -0.000261   (  0.000001    0.000002    0.000001 )
       0.000900    0.001607    0.001124   (  0.000001    0.000002    0.000001 )
   M - matrix:
       0.000015   -0.000000    0.000000   (  0.000000    0.000000    0.000000 )
      -0.000000    0.000010    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000002   (  0.000000    0.000000    0.000000 )
   Constraint
   UB - matrix:
       0.000307   -0.002705    0.000677   (  0.000001    0.000002    0.000001 )
       0.003697   -0.000174   -0.000261   (  0.000001    0.000002    0.000001 )
       0.000900    0.001607    0.001124   (  0.000001    0.000002    0.000001 )
   M - matrix:
       0.000015    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000010    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000002   (  0.000000    0.000000    0.000000 )
UB fit with 256 obs out of 723 (total:723,skipped:0) (35.41%)
    unit cell:
       6.584(3)  7.965(4) 18.781(10)       
      90.29(4)  92.88(4)  89.85(4)   
      V = 983.6(8) 
    unit cell:
       6.589(2)  7.961(8) 18.775(9)       
      90.0      92.91(3)  90.0      
      V = 984(1) 
PT EWALDPRO COMMAND: um i
um i
   No constraint
   UB - matrix:
       0.000307   -0.002705    0.000677   (  0.000001    0.000002    0.000001 )
       0.003697   -0.000174   -0.000261   (  0.000001    0.000002    0.000001 )
       0.000900    0.001607    0.001124   (  0.000001    0.000002    0.000001 )
   M - matrix:
       0.000015   -0.000000    0.000000   (  0.000000    0.000000    0.000000 )
      -0.000000    0.000010    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000002   (  0.000000    0.000000    0.000000 )
   Constraint
   UB - matrix:
       0.000307   -0.002705    0.000677   (  0.000001    0.000002    0.000001 )
       0.003697   -0.000174   -0.000261   (  0.000001    0.000002    0.000001 )
       0.000900    0.001607    0.001124   (  0.000001    0.000002    0.000001 )
   M - matrix:
       0.000015    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000010    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000002   (  0.000000    0.000000    0.000000 )
UB fit with 256 obs out of 723 (total:723,skipped:0) (35.41%)
    unit cell:
       6.584(3)  7.965(4) 18.781(10)       
      90.29(4)  92.88(4)  89.85(4)   
      V = 983.6(8) 
    unit cell:
       6.589(2)  7.961(8) 18.775(9)       
      90.0      92.91(3)  90.0      
      V = 984(1) 
Writing tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7296\exp_7296_peakhunt"
WD P/CAL INFO: D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7296\exp_7296_cracker.par written
 
Instrument model: dd: 647.00, x0: 389.75, y0: 144.77, 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-53-5NH295CH3\exp_7296\exp_7296.CAP_shape' to 'D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7296\bup\exp_7296_Thu-Sep-19-11-50-07-2024.CAP_shape')
CRYSALIS INFO: No changes in tabbin file! Automatic save skipped (pWriteKM4PeakTableAndPrintTABBIN)!
PRO INFO: Start data reduction with options
MEMORY INFO: Memory PF:12961.0, Ph:7957.0, V:5206.0;  
MEMORY INFO: Process info - Handles: 1192, Memory: PF:381.3,peak PF: 504.4, WS: 311.7, peak WS: 434.2
MEMORY INFO: RED G:5.2,H:0.6 (#1004),V:160.5 (#26)
MEMORY INFO: Tracker: RED 163.3 (#7)
MEMORY INFO: Image pool: RED 6.8/100.0 (#6, page size: 4096)
MEMORY INFO: tracker memory not in use!
MEMORY INFO: tracker memory not in use!
MEMORY INFO: tracker memory not in use!
 
DELETE INFO: Deleting all tmp folder files files... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7296\tmp\*.*)
DELETE INFO: Deleting all tmp folder files files... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7296\tmp\csdsearches_online_Rigaku\*.*)
DELETE INFO: Deleting all tmp folder files files... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7296\tmp\csdsearches_Rigaku\*.*)
DC HKLREDUCTIONLIST INFO: List cleared
DC PROFFIT - Profile-fitting data reduction algorithm (44.70a 64-bit (release 10-09-2024),compiled Sep 10 2024,13:29:26)
DC PROFFIT - Started at Thu Sep 19 11:50:18 2024
Experiment file name: D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7296\exp_7296
Output file name: D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7296\exp_7296
Data reduction with user settings (from the wizard)
   UB - matrix:
       0.000307   -0.002705    0.000677   (  0.000001    0.000002    0.000001 )
       0.003697   -0.000174   -0.000261   (  0.000001    0.000002    0.000001 )
       0.000900    0.001607    0.001124   (  0.000001    0.000002    0.000001 )
   M - matrix:
       0.000015   -0.000000    0.000000   (  0.000000    0.000000    0.000000 )
      -0.000000    0.000010    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000002   (  0.000000    0.000000    0.000000 )
    unit cell:
       6.584(3)  7.965(4) 18.781(10)       
      90.29(4)  92.88(4)  89.85(4)   
      V = 983.6(8) 
    unit cell:
       6.589(2)  7.961(8) 18.775(9)       
      90.0      92.91(3)  90.0      
      V = 984(1) 
Lattice type I selected
Background parameters (old style):       50       50 SHORT follow:0
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7296\plots_red\exp_7296_bg.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7296\plots_red\exp_7296_ppcriterion1.dat)
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DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7296\plots_red\exp_7296_profiles.dat)
DELETE INFO: Deleting dat files... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7296\plots_red\exp_7296_profilecorr*.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7296\plots_red\exp_7296_latticeperrun.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7296\plots_red\exp_7296_refinedsubmodels.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7296\plots_red\exp_7296_lattice.dat)
DELETE INFO: Deleting ini file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7296\expinfo\exp_7296_coverage.ini)
DELETE INFO: Deleting ini file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7296\expinfo\exp_7296_coverage.ini_report)
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DELETE INFO: Deleting skipregion txt files... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7296\exp_7296_skipregion.txt)
DELETE INFO: Deleting overflow txt files... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7296\exp_7296_overflow.txt)
DELETE INFO: Deleting edgeskip txt files... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7296\exp_7296_edgeskip.txt)
DELETE INFO: Deleting cif file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7296\exp_7296.cif)
DELETE INFO: Deleting cif_od file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7296\exp_7296.cif_od)
DELETE INFO: Deleting _dyn.cif_cap file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7296\exp_7296_dyn.cif_cap)
DELETE INFO: Deleting cif_pets file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7296\exp_7296.cif_pets)
DELETE INFO: Deleting _dyn.cif_pets file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7296\exp_7296_dyn.cif_pets)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7296\plots_red\exp_7296_absscale.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7296\plots_red\exp_7296_absscaleint.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7296\plots_red\exp_7296_absscaleintcorr.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7296\plots_red\exp_7296_absscaleres.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7296\plots_red\exp_7296_absscalerescorr.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7296\plots_red\exp_7296_bfactor.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7296\plots_red\exp_7296_afactor.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7296\plots_red\exp_7296_cover.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7296\plots_red\exp_7296_hklplot.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7296\plots_red\exp_7296_resolutionstats.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7296\plots_red\exp_7296_rint.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7296\plots_red\exp_7296_chi2bm.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7296\plots_red\exp_7296_chi2am.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7296\plots_red\exp_7296_stickabsorption.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7296\plots_red\exp_7296_incidence.dat)
DELETE INFO: Deleting grl file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7296\exp_7296.grl)
DELETE INFO: Deleting ins file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7296\exp_7296.ins)
DELETE INFO: Deleting eqv file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7296\exp_7296.eqv)
DELETE INFO: Deleting hkl file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7296\exp_7296.hkl)
DELETE INFO: Deleting hklgral file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7296\exp_7296.hklgral)
DELETE INFO: Deleting p4p file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7296\exp_7296.p4p)
DELETE INFO: Deleting p4pgral file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7296\exp_7296.p4pgral)
DELETE INFO: Deleting rint file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7296\exp_7296.rint)
DELETE INFO: Deleting rint_redun file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7296\exp_7296.rint_redun)
DELETE INFO: Deleting errmod file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7296\exp_7296.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 11:50:18 2024
Experiment file name: D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7296\exp_7296
Maximum reflection width (in deg): 0.50
I/sigma threshold: 7.00

   UB - matrix:
       0.000307   -0.002705    0.000677   (  0.000001    0.000002    0.000001 )
       0.003697   -0.000174   -0.000261   (  0.000001    0.000002    0.000001 )
       0.000900    0.001607    0.001124   (  0.000001    0.000002    0.000001 )
   M - matrix:
       0.000015   -0.000000    0.000000   (  0.000000    0.000000    0.000000 )
      -0.000000    0.000010    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000002   (  0.000000    0.000000    0.000000 )
    unit cell:
       6.584(3)  7.965(4) 18.781(10)       
      90.29(4)  92.88(4)  89.85(4)   
      V = 983.6(8) 
    unit cell:
       6.589(2)  7.961(8) 18.775(9)       
      90.0      92.91(3)  90.0      
      V = 984(1) 
Lattice type I used

*** 3D peak analysis started - run 1 ***
Run 1 Omega scan: (-62.000 - 50.000,448 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: 2704 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-53-5NH295CH3\exp_7296\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=448, width=0.250
  - Required frames: #=50, start=1, end=50,
BACKGROUND INFO: Creating background file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7296\tmp\exp_7296_back_1_1.img
BACKGROUND INFO: Creating background sigma file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7296\tmp\exp_7296_backsig_1_1.img
BACKGROUND INFO: Creating background info file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7296\tmp\exp_7296_back_1_1.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=448, width=0.250
  - Required frames: #=50, start=51, end=100,
BACKGROUND INFO: Creating background file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7296\tmp\exp_7296_back_1_51.img
BACKGROUND INFO: Creating background sigma file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7296\tmp\exp_7296_backsig_1_51.img
BACKGROUND INFO: Creating background info file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7296\tmp\exp_7296_back_1_51.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=448, width=0.250
  - Required frames: #=50, start=101, end=150,
BACKGROUND INFO: Creating background file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7296\tmp\exp_7296_back_1_101.img
BACKGROUND INFO: Creating background sigma file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7296\tmp\exp_7296_backsig_1_101.img
BACKGROUND INFO: Creating background info file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7296\tmp\exp_7296_back_1_101.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=448, width=0.250
  - Required frames: #=50, start=151, end=200,
BACKGROUND INFO: Creating background file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7296\tmp\exp_7296_back_1_151.img
BACKGROUND INFO: Creating background sigma file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7296\tmp\exp_7296_backsig_1_151.img
BACKGROUND INFO: Creating background info file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7296\tmp\exp_7296_back_1_151.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=448, width=0.250
  - Required frames: #=50, start=201, end=250,
BACKGROUND INFO: Creating background file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7296\tmp\exp_7296_back_1_201.img
BACKGROUND INFO: Creating background sigma file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7296\tmp\exp_7296_backsig_1_201.img
BACKGROUND INFO: Creating background info file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7296\tmp\exp_7296_back_1_201.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=448, width=0.250
  - Required frames: #=50, start=251, end=300,
BACKGROUND INFO: Creating background file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7296\tmp\exp_7296_back_1_251.img
BACKGROUND INFO: Creating background sigma file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7296\tmp\exp_7296_backsig_1_251.img
BACKGROUND INFO: Creating background info file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7296\tmp\exp_7296_back_1_251.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=448, width=0.250
  - Required frames: #=50, start=301, end=350,
BACKGROUND INFO: Creating background file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7296\tmp\exp_7296_back_1_301.img
BACKGROUND INFO: Creating background sigma file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7296\tmp\exp_7296_backsig_1_301.img
BACKGROUND INFO: Creating background info file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7296\tmp\exp_7296_back_1_301.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=448, width=0.250
  - Required frames: #=50, start=351, end=400,
BACKGROUND INFO: Creating background file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7296\tmp\exp_7296_back_1_351.img
BACKGROUND INFO: Creating background sigma file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7296\tmp\exp_7296_backsig_1_351.img
BACKGROUND INFO: Creating background info file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7296\tmp\exp_7296_back_1_351.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=448, width=0.250
  - Required frames: #=50, start=401, end=450,
  - Adjusted required frames (end): #=50, start=399, end=448,
BACKGROUND INFO: Creating background file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7296\tmp\exp_7296_back_1_399.img
BACKGROUND INFO: Creating background sigma file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7296\tmp\exp_7296_backsig_1_399.img
BACKGROUND INFO: Creating background info file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7296\tmp\exp_7296_back_1_399.rpb
49 of 326 peaks identified as outliers and rejected
277 peaks stored in the peak table
Writing tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7296\tmp\exp_7296_proffitpeak_1"
277 peaks saved into the D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7296\tmp\exp_7296_proffitpeak_1.tabbin file
277 profiles saved into the file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7296\tmp\exp_7296_1.inc

Profile size analysis (per resolution)
              |         Average profile size - assuming Gaussian shape (in degrees)            |
  Resolution  |  # of peaks  |   sig_e1 (stddev)   |   sig_e2 (stddev)   |   sig_e3 (stddev)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  5.10- 2.71  |        28    |    0.035 ( 0.004)   |    0.034 ( 0.005)   |    1.403 ( 0.440)   |
  2.70- 2.27  |        28    |    0.034 ( 0.007)   |    0.033 ( 0.005)   |    1.184 ( 0.395)   |
  2.21- 1.94  |        28    |    0.037 ( 0.011)   |    0.038 ( 0.007)   |    1.108 ( 0.261)   |
  1.94- 1.71  |        28    |    0.036 ( 0.004)   |    0.037 ( 0.009)   |    1.135 ( 0.253)   |
  1.71- 1.60  |        28    |    0.036 ( 0.006)   |    0.040 ( 0.014)   |    0.938 ( 0.235)   |
  1.54- 1.42  |        28    |    0.038 ( 0.008)   |    0.035 ( 0.008)   |    0.973 ( 0.187)   |
  1.42- 1.29  |        28    |    0.039 ( 0.010)   |    0.036 ( 0.005)   |    0.834 ( 0.290)   |
  1.29- 1.17  |        28    |    0.039 ( 0.007)   |    0.034 ( 0.007)   |    0.942 ( 0.268)   |
  1.17- 1.10  |        28    |    0.038 ( 0.008)   |    0.036 ( 0.005)   |    0.840 ( 0.234)   |
  1.09- 0.91  |        25    |    0.039 ( 0.010)   |    0.038 ( 0.006)   |    0.811 ( 0.256)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  5.10- 0.91  |       277    |    0.037 ( 0.008)   |    0.036 ( 0.008)   |    1.019 ( 0.342)   |

Optimal grid size for profile fitting: 5 x 5

Reading tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7296\tmp\exp_7296_proffitpeak_1"
UB fit with 267 obs out of 277 (total:277,skipped:0) (96.39%)
   UB - matrix:
       0.000307   -0.002706    0.000677   (  0.000001    0.000001    0.000000 )
       0.003697   -0.000172   -0.000261   (  0.000001    0.000001    0.000000 )
       0.000901    0.001611    0.001123   (  0.000001    0.000001    0.000000 )
   M - matrix:
       0.000015   -0.000000    0.000000   (  0.000000    0.000000    0.000000 )
      -0.000000    0.000010    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000002   (  0.000000    0.000000    0.000000 )
    unit cell:
       6.5823(13)  7.958(2) 18.793(5)       
      90.31(2)    92.88(2)  89.92(2)  
      V = 983.2(4) 
OTKP changes: 267 1 1 1 
OTKP changes: 267 1 1 1 
OTKP changes: 267 1 1 1 
OTKP changes: 267 1 1 1 
   No constraint
   UB - matrix:
       0.000307   -0.002706    0.000677   (  0.000001    0.000001    0.000000 )
       0.003697   -0.000172   -0.000261   (  0.000001    0.000001    0.000000 )
       0.000901    0.001612    0.001123   (  0.000001    0.000001    0.000000 )
   M - matrix:
       0.000015   -0.000000    0.000000   (  0.000000    0.000000    0.000000 )
      -0.000000    0.000010    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000002   (  0.000000    0.000000    0.000000 )
   Constraint
   UB - matrix:
       0.000307   -0.002706    0.000677   (  0.000001    0.000001    0.000000 )
       0.003697   -0.000172   -0.000261   (  0.000001    0.000001    0.000000 )
       0.000901    0.001612    0.001123   (  0.000001    0.000001    0.000000 )
   M - matrix:
       0.000015    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000010    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000002   (  0.000000    0.000000    0.000000 )
UB fit with 267 obs out of 277 (total:277,skipped:0) (96.39%)
    unit cell:
       6.5824(13)  7.958(2) 18.796(5)       
      90.31(2)    92.88(2)  89.92(2)  
      V = 983.4(4) 
    unit cell:
       6.5956(17)  7.935(5) 18.814(7)       
      90.0        92.91(2)  90.0      
      V = 983.4(8) 

*** 3D peak analysis started - run 1 (2nd cycle) ***
Run 1 Omega scan: (-62.000 - 50.000,448 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: 2706 refl (0 shortened)
MODEL LIST INFO: Indexation prior to per-frame refinement
UB fit with 267 obs out of 277 (total:277,skipped:0) (96.39%)
    unit cell:
       6.5824(13)  7.958(2) 18.796(5)       
      90.31(2)    92.88(2)  89.92(2)  
      V = 983.4(4) 
    unit cell:
       6.5956(17)  7.935(5) 18.814(7)       
      90.0        92.91(2)  90.0      
      V = 983.4(8) 
MODEL LIST INFO: Indexation after per-frame refinement
UB fit with 267 obs out of 277 (total:277,skipped:0) (96.39%)
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-53-5NH295CH3\exp_7296\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=448, width=0.250
  - Required frames: #=50, start=1, end=50,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7296\tmp\exp_7296_back_1_1.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7296\tmp\exp_7296_backsig_1_1.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7296\tmp\exp_7296_back_1_1.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=448, width=0.250
  - Required frames: #=50, start=51, end=100,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7296\tmp\exp_7296_back_1_51.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7296\tmp\exp_7296_backsig_1_51.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7296\tmp\exp_7296_back_1_51.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=448, width=0.250
  - Required frames: #=50, start=101, end=150,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7296\tmp\exp_7296_back_1_101.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7296\tmp\exp_7296_backsig_1_101.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7296\tmp\exp_7296_back_1_101.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=448, width=0.250
  - Required frames: #=50, start=151, end=200,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7296\tmp\exp_7296_back_1_151.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7296\tmp\exp_7296_backsig_1_151.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7296\tmp\exp_7296_back_1_151.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=448, width=0.250
  - Required frames: #=50, start=201, end=250,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7296\tmp\exp_7296_back_1_201.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7296\tmp\exp_7296_backsig_1_201.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7296\tmp\exp_7296_back_1_201.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=448, width=0.250
  - Required frames: #=50, start=251, end=300,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7296\tmp\exp_7296_back_1_251.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7296\tmp\exp_7296_backsig_1_251.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7296\tmp\exp_7296_back_1_251.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=448, width=0.250
  - Required frames: #=50, start=301, end=350,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7296\tmp\exp_7296_back_1_301.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7296\tmp\exp_7296_backsig_1_301.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7296\tmp\exp_7296_back_1_301.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=448, width=0.250
  - Required frames: #=50, start=351, end=400,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7296\tmp\exp_7296_back_1_351.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7296\tmp\exp_7296_backsig_1_351.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7296\tmp\exp_7296_back_1_351.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=448, width=0.250
  - Required frames: #=50, start=401, end=450,
  - Adjusted required frames (end): #=50, start=399, end=448,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7296\tmp\exp_7296_back_1_399.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7296\tmp\exp_7296_backsig_1_399.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7296\tmp\exp_7296_back_1_399.rpb
48 of 326 peaks identified as outliers and rejected
278 peaks stored in the peak table
Writing tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7296\tmp\exp_7296_proffitpeak_1"
278 peaks saved into the D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7296\tmp\exp_7296_proffitpeak_1.tabbin file
278 profiles saved into the file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7296\tmp\exp_7296_1.inc

Profile size analysis (per resolution)
              |         Average profile size - assuming Gaussian shape (in degrees)            |
  Resolution  |  # of peaks  |   sig_e1 (stddev)   |   sig_e2 (stddev)   |   sig_e3 (stddev)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  5.10- 2.68  |        28    |    0.034 ( 0.004)   |    0.033 ( 0.004)   |    1.370 ( 0.430)   |
  2.63- 2.21  |        28    |    0.035 ( 0.007)   |    0.034 ( 0.005)   |    1.224 ( 0.375)   |
  2.16- 1.94  |        28    |    0.037 ( 0.011)   |    0.037 ( 0.007)   |    1.098 ( 0.270)   |
  1.94- 1.71  |        29    |    0.038 ( 0.012)   |    0.039 ( 0.013)   |    1.173 ( 0.324)   |
  1.71- 1.54  |        28    |    0.036 ( 0.005)   |    0.040 ( 0.013)   |    0.916 ( 0.210)   |
  1.54- 1.42  |        28    |    0.039 ( 0.011)   |    0.036 ( 0.008)   |    0.950 ( 0.209)   |
  1.42- 1.30  |        28    |    0.039 ( 0.010)   |    0.036 ( 0.004)   |    0.848 ( 0.280)   |
  1.29- 1.17  |        28    |    0.038 ( 0.008)   |    0.034 ( 0.008)   |    0.961 ( 0.293)   |
  1.17- 1.10  |        28    |    0.038 ( 0.008)   |    0.036 ( 0.005)   |    0.840 ( 0.234)   |
  1.09- 0.91  |        25    |    0.039 ( 0.012)   |    0.038 ( 0.006)   |    0.863 ( 0.354)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  5.10- 0.91  |       278    |    0.037 ( 0.009)   |    0.036 ( 0.008)   |    1.026 ( 0.351)   |

Optimal grid size for profile fitting: 5 x 5


Profile size analysis (per incidence angle)
 Incidence  |         Average profile size - assuming Gaussian shape (in degrees)            |
 angle (deg)|  # of peaks  |   sig_e1 (stddev)   |   sig_e2 (stddev)   |   sig_e3 (stddev)   |
 ---------- | ------------ | ------------------- | ------------------- | ------------------- |
    0- 0.5  |        28    |    0.035 ( 0.004)   |    0.035 ( 0.004)   |    1.165 ( 0.365)   |
  0.5- 0.7  |        28    |    0.041 ( 0.015)   |    0.035 ( 0.007)   |    1.105 ( 0.511)   |
  0.7- 0.8  |        28    |    0.036 ( 0.010)   |    0.034 ( 0.004)   |    1.169 ( 0.321)   |
  0.8- 0.9  |        28    |    0.037 ( 0.013)   |    0.038 ( 0.014)   |    1.056 ( 0.356)   |
  0.9- 1.0  |        28    |    0.036 ( 0.005)   |    0.038 ( 0.013)   |    1.090 ( 0.276)   |
  1.0- 1.1  |        28    |    0.037 ( 0.008)   |    0.038 ( 0.009)   |    1.077 ( 0.335)   |
  1.1- 1.2  |        28    |    0.037 ( 0.006)   |    0.036 ( 0.005)   |    0.977 ( 0.249)   |
  1.2- 1.4  |        28    |    0.035 ( 0.005)   |    0.036 ( 0.006)   |    0.834 ( 0.264)   |
  1.4- 1.6  |        28    |    0.039 ( 0.006)   |    0.036 ( 0.007)   |    0.931 ( 0.251)   |
  1.6- 2.0  |        26    |    0.041 ( 0.013)   |    0.036 ( 0.007)   |    0.848 ( 0.300)   |
 ---------- | ------------ | ------------------- | ------------------- | ------------------- |
    0- 2.0  |       278    |    0.037 ( 0.009)   |    0.036 ( 0.008)   |    1.026 ( 0.351)   |

Fitted profile normalization line parameters
 e1 dimension: a=0.0664 b=0.93
 e2 dimension: a=0.0220 b=0.98
 e3 dimension: a=-0.2403 b=1.24

Reading tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7296\tmp\exp_7296_proffitpeak_1"
Writing tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7296\exp_7296_proffitpeak"
Maximum peak integral for reflections I/sig<=      8 - raw:       147 lp-corr:         3
Maximum peak integral for reflections I/sig<=    100 - raw:      8487 lp-corr:       104
Maximum peak integral for reflections I/sig<=  10000 - raw:      8487 lp-corr:       104
PROFFITPEAK - Finished at Thu Sep 19 11:50:21 2024
PROFFITMAIN - Started at Thu Sep 19 11:50:21 2024
OTKP changes: 268 1 1 1 
OTKP changes: 268 1 1 1 
OTKP changes: 268 1 1 1 
OTKP changes: 268 1 1 1 
   No constraint
   UB - matrix:
       0.000307   -0.002706    0.000677   (  0.000000    0.000001    0.000000 )
       0.003698   -0.000171   -0.000261   (  0.000001    0.000001    0.000000 )
       0.000901    0.001611    0.001123   (  0.000001    0.000001    0.000000 )
   M - matrix:
       0.000015   -0.000000    0.000000   (  0.000000    0.000000    0.000000 )
      -0.000000    0.000010    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000002   (  0.000000    0.000000    0.000000 )
   Constraint
   UB - matrix:
       0.000307   -0.002706    0.000677   (  0.000000    0.000001    0.000000 )
       0.003698   -0.000171   -0.000261   (  0.000001    0.000001    0.000000 )
       0.000901    0.001611    0.001123   (  0.000001    0.000001    0.000000 )
   M - matrix:
       0.000015    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000010    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000002   (  0.000000    0.000000    0.000000 )
UB fit with 268 obs out of 278 (total:278,skipped:0) (96.40%)
    unit cell:
       6.5820(13)  7.957(2) 18.794(5)       
      90.31(2)    92.87(2)  89.93(2)  
      V = 983.0(4) 
    unit cell:
       6.5951(17)  7.935(5) 18.809(6)       
      90.0        92.91(2)  90.0      
      V = 983.0(7) 

*** 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-53-5NH295CH3\exp_7296\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: (-62.000 - 50.000,448 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: 2798 refl (0 shortened)
MODEL LIST INFO: Indexation prior to per-frame refinement
UB fit with 268 obs out of 278 (total:278,skipped:0) (96.40%)
    unit cell:
       6.5820(13)  7.957(2) 18.794(5)       
      90.31(2)    92.87(2)  89.93(2)  
      V = 983.0(4) 
    unit cell:
       6.5951(17)  7.935(5) 18.809(6)       
      90.0        92.91(2)  90.0      
      V = 983.0(7) 
MODEL LIST INFO: Indexation after per-frame refinement
UB fit with 268 obs out of 278 (total:278,skipped:0) (96.40%)
PROFFITFMHKL INFO: hkl list is updated with per-frame model information!
*** Best per run unit cell (run 1) *******
   No constraint
   UB - matrix:
       0.003818   -0.000003    0.000067   (  0.000001    0.000001    0.000000 )
      -0.000000    0.003155    0.000007   (  0.000001    0.000001    0.000000 )
      -0.000000    0.000000    0.001336   (  0.000001    0.000001    0.000000 )
   M - matrix:
       0.000015   -0.000000    0.000000   (  0.000000    0.000000    0.000000 )
      -0.000000    0.000010    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000002   (  0.000000    0.000000    0.000000 )
   Constraint
   UB - matrix:
       0.003818   -0.000003    0.000067   (  0.000001    0.000001    0.000000 )
      -0.000000    0.003155    0.000007   (  0.000001    0.000001    0.000000 )
      -0.000000    0.000000    0.001336   (  0.000001    0.000001    0.000000 )
   M - matrix:
       0.000015    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000010    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000002   (  0.000000    0.000000    0.000000 )
UB fit with 268 obs out of 278 (total:278,skipped:0) (96.40%)
    unit cell:
       6.5820(12)  7.957(2)  18.794(4)       
      90.31(2)    92.875(18) 89.93(2)  
      V = 983.0(4) 
    unit cell:
       6.5951(17)  7.935(5) 18.809(6)       
      90.0        92.91(2)  90.0      
      V = 983.0(7) 
*** End best per run unit cell (run 1) *******
Writing tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7296\tmp\exp_7296_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=448, width=0.250
  - Required frames: #=50, start=1, end=50,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7296\tmp\exp_7296_back_1_1.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7296\tmp\exp_7296_backsig_1_1.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7296\tmp\exp_7296_back_1_1.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=448, width=0.250
  - Required frames: #=50, start=51, end=100,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7296\tmp\exp_7296_back_1_51.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7296\tmp\exp_7296_backsig_1_51.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7296\tmp\exp_7296_back_1_51.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=448, width=0.250
  - Required frames: #=50, start=101, end=150,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7296\tmp\exp_7296_back_1_101.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7296\tmp\exp_7296_backsig_1_101.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7296\tmp\exp_7296_back_1_101.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=448, width=0.250
  - Required frames: #=50, start=151, end=200,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7296\tmp\exp_7296_back_1_151.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7296\tmp\exp_7296_backsig_1_151.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7296\tmp\exp_7296_back_1_151.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=448, width=0.250
  - Required frames: #=50, start=201, end=250,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7296\tmp\exp_7296_back_1_201.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7296\tmp\exp_7296_backsig_1_201.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7296\tmp\exp_7296_back_1_201.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=448, width=0.250
  - Required frames: #=50, start=251, end=300,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7296\tmp\exp_7296_back_1_251.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7296\tmp\exp_7296_backsig_1_251.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7296\tmp\exp_7296_back_1_251.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=448, width=0.250
  - Required frames: #=50, start=301, end=350,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7296\tmp\exp_7296_back_1_301.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7296\tmp\exp_7296_backsig_1_301.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7296\tmp\exp_7296_back_1_301.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=448, width=0.250
  - Required frames: #=50, start=351, end=400,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7296\tmp\exp_7296_back_1_351.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7296\tmp\exp_7296_backsig_1_351.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7296\tmp\exp_7296_back_1_351.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=448, width=0.250
  - Required frames: #=50, start=401, end=450,
  - Adjusted required frames (end): #=50, start=399, end=448,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7296\tmp\exp_7296_back_1_399.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7296\tmp\exp_7296_backsig_1_399.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7296\tmp\exp_7296_back_1_399.rpb
Discarded reflections (end of 1, iprocessrunproffitmain):
 41 reflections under beam stop or inside a detector rejection region
 108 reflections due to failed background evaluation

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

Reading tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7296\tmp\exp_7296_proffitpeak_1"
PROFFIT INFO: Final refinement of B matrix and unit cell
   No constraint
   UB - matrix:
       0.003818   -0.000003    0.000067   (  0.000001    0.000001    0.000000 )
      -0.000000    0.003155    0.000007   (  0.000001    0.000001    0.000000 )
      -0.000000    0.000000    0.001336   (  0.000001    0.000001    0.000000 )
   M - matrix:
       0.000015   -0.000000    0.000000   (  0.000000    0.000000    0.000000 )
      -0.000000    0.000010    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000002   (  0.000000    0.000000    0.000000 )
   Constraint
   UB - matrix:
       0.003818   -0.000003    0.000067   (  0.000001    0.000001    0.000000 )
      -0.000000    0.003155    0.000007   (  0.000001    0.000001    0.000000 )
      -0.000000    0.000000    0.001336   (  0.000001    0.000001    0.000000 )
   M - matrix:
       0.000015    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000010    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000002   (  0.000000    0.000000    0.000000 )
UB fit with 268 obs out of 278 (total:278,skipped:0) (96.40%)
    unit cell:
       6.5820(12)  7.957(2)  18.794(4)       
      90.31(2)    92.875(18) 89.93(2)  
      V = 983.0(4) 
    unit cell:
       6.5951(17)  7.935(5) 18.809(6)       
      90.0        92.91(2)  90.0      
      V = 983.0(7) 
Writing tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7296\exp_7296_proffitpeak"
Discarded reflections:
 41 reflections under beam stop or inside a detector rejection region
 108 reflections due to failed background evaluation
Merging .rrpprof files...
Adding file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7296\tmp\exp_7296_1.rrpprof
2422 reflections saved to the file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7296\exp_7296.rrpprof
PROFFITMAIN - Finished at Thu Sep 19 11:50:25 2024

 * * * CRYSALIS DATA REDUCTION FINALIZING (44.70a 64-bit (release 10-09-2024)) * * *
INPUT: D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7296\exp_7296.rrpprof
OUTPUT: D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7296\exp_7296
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: (-62.000 - 50.000,448 frames, 0.250 sec, 0.250 deg) at th=0.000, ka=0.000,ph=0.000 (rot geo dd=647.000)
1 observations rejected with intensity <-3.0*sigma
PROFFIT INFO: signal sum: min=-58.0000 max=12119.0000
PROFFIT INFO: signal sum lp corr: min=-0.8085 max=49.9776
PROFFIT INFO: background sum: min=0.0000 max=2335.0000
PROFFIT INFO: background sum sig2: min=53.0000 max=2641.0000
PROFFIT INFO: num of signal pixels: min=53 max=383
PROFFIT INFO: Inet: min=-808.5478 max=49977.6289
PROFFIT INFO: sig(Inet): min=7.0618 max=598.0520
PROFFIT INFO: Inet/sig(Inet): min=-2.89 max=102.29
 
I/Sigma    <   0       1       2       3       4       8      16      32      64     128     max
N(Refl)      534    1053    1463    1705    1849    2117    2295    2381    2411    2421    2421
Percent     22.1    43.5    60.4    70.4    76.4    87.4    94.8    98.3    99.6   100.0   100.0 
 
Overlap statistics (higher percentage means higher overlapping)
Percent    frequency    relative
  0- 10         2422    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         2422    100.00%
Overall                   0.00% overlapped pixels
 
All reflections intensity statistics
 
                                             mean            mean          %
       intensity               #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
     49978-      2210           242          6818.99          22.41     100.00
      2175-       888           242          1340.21           6.97     100.00
       888-       515           242           676.70           3.84      80.17
       514-       325           242           410.55           2.51      11.98
       325-       219           242           268.24           1.69       2.89
       218-       130           242           170.00           1.14       0.41
       130-        56           242            93.20           0.66       0.41
        56-       -21           242            21.35           0.10       0.00
       -21-       -88           242           -47.80          -0.38       0.00
       -88-      -809           243          -156.95          -1.09       0.00
------------------------------------------------------------------------------------
     49978-      -809          2421           958.99           3.78      29.57
 
 
All reflections resolution statistics
 
                                             mean            mean          %
       resolution              #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
      6.32-      1.74           242          4675.95          16.76       72.73
      1.74-      1.38           242          1213.00           5.29       52.07
      1.38-      1.21           242          1006.37           4.18       45.45
      1.21-      1.09           242          1093.34           4.08       43.80
      1.09-      1.02           242           487.79           2.18       27.69
      1.02-      0.95           242           382.65           1.74       20.25
      0.95-      0.91           242           230.94           1.18       11.98
      0.91-      0.87           242           217.82           1.09       11.16
      0.87-      0.83           242           157.00           0.75        7.44
      0.83-      0.80           243           128.45           0.61        3.29
------------------------------------------------------------------------------------
      6.32-      0.80          2421           958.99           3.78       29.57
 
SCALE3 ABSPACK - A Rigaku Oxford Diffraction program (1.0.11,gui:1.0.7)
(C) 2005-2024 Rigaku Oxford Diffraction
Output file (*.dat):D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7296\plots_red\exp_7296_absscale.dat
Started at Thu Sep 19 11:50:25 2024
Sorting 2421 observations
119 unique observations with >     7.00 F2/sig(F2)
2421 observations in 1 runs
Run #  start #  end #  total #
    1       1     446     446
Total number of frames 446
Maximum number of 119 frame scales suggested for reliable scaling
Glued frame scales: 4 frame = 1 scale
2421 observations in 1 runs
Run #  start #  end #  total #
    1       0     111     112
Total number of frames 112
342 observations >     7.00 F2/sig(F2)
342 observations in 1 runs
Run #  start #  end #  total #
    1       3     110     108
Total number of frames 108
Frame #9 of 108 skipped from refinement
Frame #19 of 108 skipped from refinement
Frame #90 of 108 skipped from refinement
Frame #92 of 108 skipped from refinement
Frame #95 of 108 skipped from refinement
Frame #103 of 108 skipped from refinement
Frame #105 of 108 skipped from refinement
Frame #106 of 108 skipped from refinement
8 frames need to be skipped from refinement, because of missing redundant and/or observable data
Removing 'redundancy=1' reflections
Average redundancy: 2.8 (Out of 342 removed 27 = 315, unique = 113)
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)
 
315 observations in 1 runs
Run #  start #  end #  total #
    1       3     110     108
Total number of frames 108
Frame #9 of 108 skipped from refinement
Frame #19 of 108 skipped from refinement
Frame #59 of 108 skipped from refinement
Frame #77 of 108 skipped from refinement
Frame #90 of 108 skipped from refinement
Frame #92 of 108 skipped from refinement
Frame #95 of 108 skipped from refinement
Frame #103 of 108 skipped from refinement
Frame #105 of 108 skipped from refinement
Frame #106 of 108 skipped from refinement
10 frames need to be skipped from refinement, because of missing redundant and/or observable data
113 unique data precomputed (should be 113)
113 unique data with 315 observations

Determining an optimal absorption correction model
Removing 'redundancy=1' reflections
Average redundancy: 2.8 (Out of 315 removed 0 = 315, unique = 113)
113 unique data precomputed (should be 113)
113 unique data with 315 observations
RMS deviation of equivalent data = 0.13360
Rint = 0.09846
2 observations identified as outliers and rejected
Too little observations for validation data set
 Test data:	Rint=   0.08374,  wR=   0.11205
Trying model 1 (ne=2, no=0)...
 Results:   Rint=   0.08080,  wR=   0.10136,  Acormin=0.772,  Acormax=1.060, Acor_av=0.929
 F test:    Probability=0.627, F=     1.047
Trying model 2 (ne=2, no=1)...
 Results:   Rint=   0.08082,  wR=   0.09990,  Acormin=0.721,  Acormax=1.060, Acor_av=0.930
 F test:    Probability=0.583, F=     1.031
Trying model 3 (ne=4, no=0)...
 Results:   Rint=   0.07889,  wR=   0.09623,  Acormin=0.589,  Acormax=1.114, Acor_av=0.933
 F test:    Probability=0.626, F=     1.048
Trying model 4 (ne=4, no=1)...
 Results:   Rint=   0.07861,  wR=   0.09551,  Acormin=0.599,  Acormax=1.121, Acor_av=0.934
 F test:    Probability=0.601, F=     1.038
Trying model 5 (ne=4, no=3)...
 Results:   Rint=   0.07456,  wR=   0.09122,  Acormin=0.615,  Acormax=1.114, Acor_av=0.936
 F test:    Probability=0.761, F=     1.110
Trying model 6 (ne=6, no=0)...
 SCALE3BLESSING ERROR: Matrix singular!
 F test:    Probability=0.000, F=     0.006
Trying model 7 (ne=6, no=1)...
 SCALE3BLESSING ERROR: Matrix singular!
 F test:    Probability=0.000, F=     0.006
Trying model 8 (ne=6, no=3)...
 SCALE3BLESSING ERROR: Matrix singular!
 F test:    Probability=0.000, F=     0.006
Trying model 9 (ne=6, no=5)...
 SCALE3BLESSING ERROR: Matrix singular!
 F test:    Probability=0.000, F=     0.005
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=     0.005
Trying model 13 (ne=8, no=5)...
 SCALE3BLESSING ERROR: Matrix singular!
 F test:    Probability=0.000, F=     0.005
Trying model 14 (ne=8, no=7)...
 SCALE3BLESSING ERROR: Matrix singular!
 F test:    Probability=0.000, F=     0.004

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

Combined refinement in use
Rint:    0.24725
There are 98 active scales (one needs to be fixed)
Refinement control: frame scale #21 fixed
Refinement control: frame scale esd restraint = 0.20000
Absorption correction model - max even order: 2, max odd order: 0 (5 parameters)
Refinement control: 102 pars with 5253 matrix size
Enough LS memory for 16 threads!
Cycle 1
wR=   0.13360
Using Levenberg-Marquardt:    0.00010
New wR=   0.11114
There are 11 clusters with unrefined scales (size 1-3)
Rint for refined data:    0.09846 with corrections    0.09383
Rint for all data:        0.24725 with corrections    0.24430
0 observations identified as outliers and rejected
Cycle 2
wR=   0.11114
Using Levenberg-Marquardt:    0.00001
Matrix singular! Adjusting LS parameters...
Using Levenberg-Marquardt:    0.00010
Matrix singular! Adjusting LS parameters...
Using Levenberg-Marquardt:    0.00100
Matrix singular! Adjusting LS parameters...
Using Levenberg-Marquardt:    0.01000
New wR=   0.11439
Using Levenberg-Marquardt:    0.10000
New wR=   0.11121
There are 11 clusters with unrefined scales (size 1-3)
Rint for refined data:    0.09846 with corrections    0.09561
Rint for all data:        0.24725 with corrections    0.24576
Final wR=   0.11121
Final frame scales: Min=  0.6572 Max=  1.0814
Final absorption correction factors: Amin=  0.7083 Amax=  1.1206
4 frames rejected due to unexpectedly low intensity
PROFFIT INFO: Inet (after scale3 abspack): min=-458.8856 max=47164.1367
PROFFIT INFO: sig(Inet) (after scale3 abspack): min=6.9415 max=567.7218
PROFFIT INFO: 7 observations on 'bad frames' rejected

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

Input file: D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7296\exp_7296.tmp
Laue: 2, Friedel: 1
Min/max for: run:1/1 frame:2/444
2414 reflections read from tmp file
69 reflections are rejected (39 as outliers, 30 as groups of 1 refl)

Redundancy:             1      2      3      4+
Number of groups:       0    369     29    380

Initial Chi^2=   2.11045
Cycle 1, Chi^2=   0.97776
Current error model SIG(F2)^2 =   2.06*(I_RAW + I_BACK)+(0.15655*<F2>)^2
Cycle 2, Chi^2=   0.99692
Current error model SIG(F2)^2 =   1.97*(I_RAW + I_BACK)+(0.16569*<F2>)^2
Cycle 3, Chi^2=   0.99791
Current error model SIG(F2)^2 =   1.92*(I_RAW + I_BACK)+(0.17526*<F2>)^2
Cycle 4, Chi^2=   0.99821
Current error model SIG(F2)^2 =   1.88*(I_RAW + I_BACK)+(0.18395*<F2>)^2
Cycle 5, Chi^2=   0.99841
Current error model SIG(F2)^2 =   1.85*(I_RAW + I_BACK)+(0.19182*<F2>)^2
Cycle 6, Chi^2=   0.99858
Current error model SIG(F2)^2 =   1.82*(I_RAW + I_BACK)+(0.19896*<F2>)^2
Cycle 7, Chi^2=   0.99873
Current error model SIG(F2)^2 =   1.79*(I_RAW + I_BACK)+(0.20543*<F2>)^2
Cycle 8, Chi^2=   0.99886
Current error model SIG(F2)^2 =   1.76*(I_RAW + I_BACK)+(0.21128*<F2>)^2
Cycle 9, Chi^2=   0.99898
Current error model SIG(F2)^2 =   1.74*(I_RAW + I_BACK)+(0.21655*<F2>)^2
Cycle 10, Chi^2=   0.99909
Current error model SIG(F2)^2 =   1.72*(I_RAW + I_BACK)+(0.22129*<F2>)^2
Final Chi^2=   0.99909
Final error model SIG(F2)^2 =   1.72*(I_RAW + I_BACK)+(0.22129*<F2>)^2
*************************************************
All reflections intensity statistics
 
                                             mean            mean          %
       intensity               #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
     47164-      2134           241          6664.98           5.03      98.34
      2108-       865           241          1307.40           3.54      80.91
       863-       509           241           662.15           2.49      15.35
       506-       331           241           406.31           1.74       2.49
       330-       216           241           268.64           1.24       0.41
       216-       133           241           171.44           0.86       0.00
       133-        58           241            95.85           0.50       0.00
        57-       -19           241            23.29          -0.19       0.41
       -20-       -84           241           -45.94          -0.95       0.00
       -84-      -459           245          -159.62          -0.64       0.00
------------------------------------------------------------------------------------
     47164-      -459          2414           937.63           1.36      19.76
 
 
All reflections resolution statistics
 
                                             mean            mean          %
       resolution              #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
      6.32-      1.74           241          4581.21           3.04       64.32
      1.74-      1.38           241          1172.89           2.21       38.17
      1.38-      1.21           241           993.34           1.85       30.29
      1.21-      1.10           241          1075.84           2.11       28.63
      1.09-      1.02           241           469.47           1.29       14.11
      1.02-      0.95           241           377.20           1.09        9.54
      0.95-      0.91           241           232.81           0.70        5.81
      0.91-      0.87           241           213.72           0.38        4.15
      0.87-      0.83           241           147.74           0.54        1.66
      0.83-      0.80           245           125.53           0.39        1.22
------------------------------------------------------------------------------------
      6.32-      0.80          2414           937.63           1.36       19.76
 
 
All reflections cumulative resolution statistics
 
                                             mean            mean          %
       resolution              #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
      6.32-      1.74           241          4581.21           3.04       64.32
      6.32-      1.38           482          2877.05           2.62       51.24
      6.32-      1.21           723          2249.15           2.37       44.26
      6.32-      1.10           964          1955.82           2.30       40.35
      6.32-      1.02          1205          1658.55           2.10       35.10
      6.32-      0.95          1446          1444.99           1.93       30.84
      6.32-      0.91          1687          1271.82           1.76       27.27
      6.32-      0.87          1928          1139.56           1.58       24.38
      6.32-      0.83          2169          1029.36           1.47       21.85
      6.32-      0.80          2414           937.63           1.36       19.76
------------------------------------------------------------------------------------
      6.32-      0.80          2414           937.63           1.36       19.76
 
SFAC ED is enabled (UCLA; C:\Xcalibur\CrysAlisPro171.44\help\SF_UCLA_ver1.txt)
Scale applied to data: s=1.000000 (maximum obs:47164.137,used system gain:1.0)!

Without outlier rejection...
Rint      0.243; Rsigma      0.369:  data 2414  -> merged 814
With outlier rejection (microED)...
Rint      0.214; Rsigma      0.369:  data 2395  -> merged 814
Rejected total: 19, method 'ADD' 11, method 'SUB' 8

Completeness
direct cell (a, b, c) = (6.595, 7.935, 18.809), (alpha, beta, gamma) = (90.000, 92.908, 90.000)
wavelength: 0.025100
dmin, dmax value (Ang): 0.800261, 6.316460


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

   range              data     theory  redun    '%'       total
  18.79 -    1.78       81      108     2.77    75.00      224
   1.78 -    1.39       82      108     2.88    75.93      236
   1.39 -    1.22       82      108     2.89    75.93      237
   1.22 -    1.10       87      108     2.87    80.56      250
   1.10 -    1.02       82      108     3.07    75.93      252
   1.02 -    0.95       83      108     2.92    76.85      242
   0.95 -    0.91       85      108     2.92    78.70      248
   0.90 -    0.86       79      108     3.05    73.15      241
   0.86 -    0.83       75      108     3.11    69.44      233
   0.83 -    0.80       79      112     2.96    70.54      234
 ---------------------------------------------------------------
  18.79 -    0.80      815     1084     2.94    75.18     2397
DELETE INFO: Deleting .hklgral file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7296\exp_7296.hklgral)
DELETE INFO: Deleting .p4pgral file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7296\exp_7296.p4pgral)
		******************************************************************
		* GRAL PLUGIN          	 started at Thu Sep 19 11:50:25 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: 

   6.582000   7.956920  18.793680  90.3057  92.8746  89.9349 

    2395 Reflections read from file exp_7296.hkl

     580 Reflections used for space-group determination (up to diffraction limit of 1.28A); mean (I/sigma) =   10.15


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


N (total) =           0    287    297    302      0    443    393    387    580


N (int>3sigma) =      0    152    200    170      0    261    239    243    357


Mean intensity =    0.0   28.9   31.2   22.3    0.0   27.4   27.4   26.7   26.9


Mean int/sigma =    0.0    9.8   11.5    8.8    0.0   10.0   10.3   10.0   10.2

Lattice type: I chosen          Volume:       983.02

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

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:       6.582    7.957   10.559   68.14   74.49   89.93 

Niggli form:     a.a =    43.323      b.b =    63.313      c.c =   111.488
                 b.c =    31.287      a.c =    18.589      a.b =     0.060 

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

SEARCH FOR HIGHER METRIC SYMMETRY

------------------------------------------------------------------------------
Option: [41]  err=   0.374    MONOCLINIC I-lattice R(int) = 0.127 [   373] Vol =    983.0
Cell:    6.582   7.957  18.794   89.69   92.87   90.07    Volume:       983.02
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) = 0.098 [   283] Vol =    491.5
Cell:    6.582   7.957  10.559   68.14   74.49   89.93    Volume:       491.51
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    287    297    302      0    443    385    389    580


N (int>3sigma) =      0    152    200    170      0    261    241    247    357


Mean intensity =    0.0   28.9   31.2   22.3    0.0   27.4   24.7   28.1   26.9


Mean int/sigma =    0.0    9.8   11.5    8.8    0.0   10.0   10.3   10.7   10.2


Crystal system MONOCLINIC and Lattice type I selected

Mean |E*E-1| = 0.973 [expected .968 centrosym and .736 non-centrosym]

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


 N        12    48    18
 N I>3s    7     1    16
 <I>    54.1   0.7 127.5
 <I/s>  29.9   0.5  29.9


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

            Ia (be=93)     9     A     N     ?     Y     Y     2374     341    0.124      171        6.582 7.957 18.794  89.69 92.87 90.07
           Cc (be=112)     9     A     N     ?     Y     Y     2374     341    0.124      171        20.222 7.957 6.582  90.07 111.84 89.69
           An (be=161)     9     A     N     ?     Y     Y     2374     341    0.124      171        18.794 7.957 20.222  89.69 161.03 90.31
          I2/a (be=93)    15     C     N     N     N     N    17248    2451    0.126      349        6.582 7.957 18.794  89.69 92.87 90.07
         C2/c (be=112)    15     C     N     N     N     N    17248    2451    0.126      349        20.222 7.957 6.582  90.07 111.84 89.69
         A2/n (be=161)    15     C     N     N     N     N    17248    2451    0.127      373        18.794 7.957 20.222  89.69 161.03 90.31

 I2/a		 2/m		 Monoclinic

  (1)  x, y, z                            (2) -x+1/2, y,-z 
  (3) -x,-y,-z                            (4)  x+1/2,-y, z 
Formula Edit Menu: Failed to add menu item info: Import formula from res file
   
Chemical formula: Al C H N O; Z=14.0 (Not implemented wavelength type, re-run Gral gui)
   
EXPORTING .INS FILE


Original to final matrix only contains a,c axis flipping!
This unnecessary operation is canceled

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-53-5NH295CH3\exp_7296\exp_7296.p4pgral!
Back-up copy of original file: D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7296\exp_7296.hklgral!


--------------------------------------------------------
 MTZ INFO:
cell: 6.5951 7.9346 18.8093 90.0000 92.9080 90.0000
gral flags: iistransformed=0; iislatticetypechanged=0; iislauechanged=0;
wavelength: 0.0251
number of refl: 2391,
number of exluded refl during loading tmp file: 23 and computing M\ISYM: 0
number of batches: 438
Resolution range: ( 6.304 - 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-53-5NH295CH3\exp_7296\exp_7296_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  
-----------------------------------------------------------------------------------------------------------------
     46915-     2244      254      246        85       2.9        6492.82       4.81    0.113    0.085    0.145
      2244-      757      249      241        81       3.0        1192.69       3.11    0.199    0.135    0.235
       757-      455      243      242        81       3.0         598.33       2.27    0.395    0.280    0.519
       455-      291      248      246        81       3.0         361.35       1.41    0.509    0.351    0.650
       291-      208      245      245        81       3.0         244.44       0.71    0.521    0.355    0.652
       208-      137      245      245        81       3.0         167.90       0.65    0.717    0.494    1.021
       137-       80      243      243        81       3.0         107.18       0.40    0.792    0.522    1.213
        80-       28      228      228        81       2.8          51.36       0.28    0.926    0.642    2.552
        28-      -19      240      240        81       3.0           3.15      -0.02    0.999    0.681   41.284
       -19-     -168      219      219        81       2.7         -60.57      -0.41    0.773    0.559    0.000
-----------------------------------------------------------------------------------------------------------------
     46915-     -168     2414     2395       814       2.9         937.22       1.35    0.214    0.153    0.269
 

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 
--------------------------------------------------------------------------------------------------------------------------
  6.32- 1.76      226      225       81                2.8        4870.21      3.11     0.093    0.069    0.116    0.981
  1.76- 1.39      238      235       82                2.9        1196.07      2.27     0.172    0.127    0.220    0.960
  1.39- 1.22      244      239       82                2.9         888.41      1.70     0.275    0.201    0.362    0.847
  1.22- 1.09      256      250       87                2.9        1132.64      2.17     0.247    0.185    0.312    0.828
  1.09- 1.01      251      250       82                3.0         462.29      1.28     0.386    0.270    0.519    0.562
  1.01- 0.95      245      244       83                2.9         393.64      1.11     0.413    0.284    0.587    0.859
  0.95- 0.90      248      246       85                2.9         199.48      0.66     0.572    0.391    0.910    0.579
  0.90- 0.86      243      243       79                3.1         189.30      0.29     0.555    0.369    0.894    0.580
  0.86- 0.83      231      231       75                3.1         159.66      0.56     0.608    0.404    1.027    0.446
  0.83- 0.80      232      232       78                3.0         123.67      0.40     0.641    0.437    1.233    0.367
--------------------------------------------------------------------------------------------------------------------------
  6.32- 0.80     2414     2395      814                2.9         937.22      1.35     0.214    0.153    0.269    0.969
 

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 
--------------------------------------------------------------------------------------------------------------------------
  6.32- 1.76      225      108       81    75.0        2.8        4870.21      5.68     0.093    0.069    0.116    0.981
  1.76- 1.39      235      108       82    75.9        2.9        1196.07      4.09     0.172    0.127    0.220    0.960
  1.39- 1.22      239      108       82    75.9        2.9         888.41      3.13     0.275    0.201    0.362    0.847
  1.22- 1.09      250      108       87    80.6        2.9        1132.64      3.96     0.247    0.185    0.312    0.828
  1.09- 1.01      250      108       82    75.9        3.0         462.29      2.32     0.386    0.270    0.519    0.562
  1.01- 0.95      244      108       83    76.9        2.9         393.64      2.02     0.413    0.284    0.587    0.859
  0.95- 0.90      246      108       85    78.7        2.9         199.48      1.41     0.572    0.391    0.910    0.579
  0.90- 0.86      243      108       79    73.1        3.1         189.30      1.30     0.555    0.369    0.894    0.580
  0.86- 0.83      231      108       75    69.4        3.1         159.66      1.08     0.608    0.404    1.027    0.446
  0.83- 0.80      232      111       78    70.3        3.0         123.67      0.87     0.641    0.437    1.233    0.367
--------------------------------------------------------------------------------------------------------------------------
  6.32- 0.80     2395     1083      814    75.2        2.9         937.22      2.57     0.214    0.153    0.269    0.969
Reading tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7296\exp_7296_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:
       0.000307   -0.002706    0.000677   (  0.000001    0.000001    0.000000 )
       0.003698   -0.000171   -0.000261   (  0.000001    0.000001    0.000000 )
       0.000901    0.001611    0.001123   (  0.000001    0.000001    0.000000 )
   M - matrix:
       0.000015   -0.000000    0.000000   (  0.000000    0.000000    0.000000 )
      -0.000000    0.000010    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000002   (  0.000000    0.000000    0.000000 )
   Constraint
   UB - matrix:
       0.000307   -0.002706    0.000677   (  0.000001    0.000001    0.000000 )
       0.003698   -0.000171   -0.000261   (  0.000001    0.000001    0.000000 )
       0.000901    0.001611    0.001123   (  0.000001    0.000001    0.000000 )
   M - matrix:
       0.000015    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000010    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000002   (  0.000000    0.000000    0.000000 )
    unit cell:
       6.5820(12)  7.957(2)  18.794(4)       
      90.31(2)    92.875(18) 89.93(2)  
      V = 983.0(4) 
    unit cell:
       6.5951(17)  7.935(5) 18.809(6)       
      90.0        92.91(2)  90.0      
      V = 983.0(7) 
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 14.00
***************************************************************************************

Run 1 Omega scan: (-62.000 - 50.000,448 frames, 0.250 sec, 0.250 deg) at th=0.000, ka=0.000,ph=0.000 (rot geo dd=647.000)
1 observations rejected with intensity <-3.0*sigma
PROFFIT INFO: signal sum: min=-58.0000 max=12119.0000
PROFFIT INFO: signal sum lp corr: min=-0.8085 max=49.9776
PROFFIT INFO: background sum: min=0.0000 max=2335.0000
PROFFIT INFO: background sum sig2: min=53.0000 max=2641.0000
PROFFIT INFO: num of signal pixels: min=53 max=383
PROFFIT INFO: Inet: min=-808.5478 max=49977.6289
PROFFIT INFO: sig(Inet): min=7.0618 max=598.0520
PROFFIT INFO: Inet/sig(Inet): min=-2.89 max=102.29
 
I/Sigma    <   0       1       2       3       4       8      16      32      64     128     max
N(Refl)     1068    2106    2926    3410    3698    4234    4590    4762    4822    4842    4842
Percent     22.1    43.5    60.4    70.4    76.4    87.4    94.8    98.3    99.6   100.0   100.0 
 
Overlap statistics (higher percentage means higher overlapping)
Percent    frequency    relative
  0- 10         2422    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         2422    100.00%
Overall                   0.00% overlapped pixels
 
All reflections intensity statistics
 
                                             mean            mean          %
       intensity               #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
     49978-      2210           242          6818.99          22.41     100.00
      2175-       888           242          1340.21           6.97     100.00
       888-       515           242           676.70           3.84      80.17
       514-       325           242           410.55           2.51      11.98
       325-       219           242           268.24           1.69       2.89
       218-       130           242           170.00           1.14       0.41
       130-        56           242            93.20           0.66       0.41
        56-       -21           242            21.35           0.10       0.00
       -21-       -88           242           -47.80          -0.38       0.00
       -88-      -809           243          -156.95          -1.09       0.00
------------------------------------------------------------------------------------
     49978-      -809          2421           958.99           3.78      29.57
 
 
All reflections resolution statistics
 
                                             mean            mean          %
       resolution              #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
      6.32-      1.74           242          4675.95          16.76       72.73
      1.74-      1.38           242          1213.00           5.29       52.07
      1.38-      1.21           242          1006.37           4.18       45.45
      1.21-      1.09           242          1093.34           4.08       43.80
      1.09-      1.02           242           487.79           2.18       27.69
      1.02-      0.95           242           382.65           1.74       20.25
      0.95-      0.91           242           230.94           1.18       11.98
      0.91-      0.87           242           217.82           1.09       11.16
      0.87-      0.83           242           157.00           0.75        7.44
      0.83-      0.80           243           128.45           0.61        3.29
------------------------------------------------------------------------------------
      6.32-      0.80          2421           958.99           3.78       29.57
 
SCALE3 ABSPACK - A Rigaku Oxford Diffraction program (1.0.11,gui:1.0.7)
(C) 2005-2024 Rigaku Oxford Diffraction
Output file (*.dat):D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7296\plots_red\exp_7296_absscale.dat
Started at Thu Sep 19 11:51:35 2024
Sorting 2421 observations
119 unique observations with >     7.00 F2/sig(F2)
2421 observations in 1 runs
Run #  start #  end #  total #
    1       1     446     446
Total number of frames 446
Maximum number of 119 frame scales suggested for reliable scaling
Glued frame scales: 4 frame = 1 scale
2421 observations in 1 runs
Run #  start #  end #  total #
    1       0     111     112
Total number of frames 112
342 observations >     7.00 F2/sig(F2)
342 observations in 1 runs
Run #  start #  end #  total #
    1       3     110     108
Total number of frames 108
Frame #9 of 108 skipped from refinement
Frame #19 of 108 skipped from refinement
Frame #90 of 108 skipped from refinement
Frame #92 of 108 skipped from refinement
Frame #95 of 108 skipped from refinement
Frame #103 of 108 skipped from refinement
Frame #105 of 108 skipped from refinement
Frame #106 of 108 skipped from refinement
8 frames need to be skipped from refinement, because of missing redundant and/or observable data
Removing 'redundancy=1' reflections
Average redundancy: 2.8 (Out of 342 removed 27 = 315, unique = 113)
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)
 
315 observations in 1 runs
Run #  start #  end #  total #
    1       3     110     108
Total number of frames 108
Frame #9 of 108 skipped from refinement
Frame #19 of 108 skipped from refinement
Frame #59 of 108 skipped from refinement
Frame #77 of 108 skipped from refinement
Frame #90 of 108 skipped from refinement
Frame #92 of 108 skipped from refinement
Frame #95 of 108 skipped from refinement
Frame #103 of 108 skipped from refinement
Frame #105 of 108 skipped from refinement
Frame #106 of 108 skipped from refinement
10 frames need to be skipped from refinement, because of missing redundant and/or observable data
113 unique data precomputed (should be 113)
113 unique data with 315 observations

Determining an optimal absorption correction model
Removing 'redundancy=1' reflections
Average redundancy: 2.8 (Out of 315 removed 0 = 315, unique = 113)
113 unique data precomputed (should be 113)
113 unique data with 315 observations
RMS deviation of equivalent data = 0.13360
Rint = 0.09846
2 observations identified as outliers and rejected
Too little observations for validation data set
 Test data:	Rint=   0.08374,  wR=   0.11205
Trying model 1 (ne=2, no=0)...
 Results:   Rint=   0.08080,  wR=   0.10136,  Acormin=0.772,  Acormax=1.060, Acor_av=0.929
 F test:    Probability=0.627, F=     1.047
Trying model 2 (ne=2, no=1)...
 Results:   Rint=   0.08082,  wR=   0.09990,  Acormin=0.721,  Acormax=1.060, Acor_av=0.930
 F test:    Probability=0.583, F=     1.031
Trying model 3 (ne=4, no=0)...
 Results:   Rint=   0.07889,  wR=   0.09623,  Acormin=0.589,  Acormax=1.114, Acor_av=0.933
 F test:    Probability=0.626, F=     1.048
Trying model 4 (ne=4, no=1)...
 Results:   Rint=   0.07861,  wR=   0.09551,  Acormin=0.599,  Acormax=1.121, Acor_av=0.934
 F test:    Probability=0.601, F=     1.038
Trying model 5 (ne=4, no=3)...
 Results:   Rint=   0.07456,  wR=   0.09122,  Acormin=0.615,  Acormax=1.114, Acor_av=0.936
 F test:    Probability=0.761, F=     1.110
Trying model 6 (ne=6, no=0)...
 SCALE3BLESSING ERROR: Matrix singular!
 F test:    Probability=0.000, F=     0.006
Trying model 7 (ne=6, no=1)...
 SCALE3BLESSING ERROR: Matrix singular!
 F test:    Probability=0.000, F=     0.006
Trying model 8 (ne=6, no=3)...
 SCALE3BLESSING ERROR: Matrix singular!
 F test:    Probability=0.000, F=     0.006
Trying model 9 (ne=6, no=5)...
 SCALE3BLESSING ERROR: Matrix singular!
 F test:    Probability=0.000, F=     0.005
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=     0.005
Trying model 13 (ne=8, no=5)...
 SCALE3BLESSING ERROR: Matrix singular!
 F test:    Probability=0.000, F=     0.005
Trying model 14 (ne=8, no=7)...
 SCALE3BLESSING ERROR: Matrix singular!
 F test:    Probability=0.000, F=     0.004

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

Combined refinement in use
Rint:    0.24725
There are 98 active scales (one needs to be fixed)
Refinement control: frame scale #21 fixed
Refinement control: frame scale esd restraint = 0.20000
Absorption correction model - max even order: 2, max odd order: 0 (5 parameters)
Refinement control: 102 pars with 5253 matrix size
Enough LS memory for 16 threads!
Cycle 1
wR=   0.13360
Using Levenberg-Marquardt:    0.00010
New wR=   0.11114
There are 11 clusters with unrefined scales (size 1-3)
Rint for refined data:    0.09846 with corrections    0.09383
Rint for all data:        0.24725 with corrections    0.24430
0 observations identified as outliers and rejected
Cycle 2
wR=   0.11114
Using Levenberg-Marquardt:    0.00001
Matrix singular! Adjusting LS parameters...
Using Levenberg-Marquardt:    0.00010
Matrix singular! Adjusting LS parameters...
Using Levenberg-Marquardt:    0.00100
Matrix singular! Adjusting LS parameters...
Using Levenberg-Marquardt:    0.01000
New wR=   0.11439
Using Levenberg-Marquardt:    0.10000
New wR=   0.11121
There are 11 clusters with unrefined scales (size 1-3)
Rint for refined data:    0.09846 with corrections    0.09561
Rint for all data:        0.24725 with corrections    0.24576
Final wR=   0.11121
Final frame scales: Min=  0.6572 Max=  1.0814
Final absorption correction factors: Amin=  0.7083 Amax=  1.1206
4 frames rejected due to unexpectedly low intensity
PROFFIT INFO: Inet (after scale3 abspack): min=-458.8856 max=47164.1367
PROFFIT INFO: sig(Inet) (after scale3 abspack): min=6.9415 max=567.7218
PROFFIT INFO: 7 observations on 'bad frames' rejected

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

Input file: D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7296\exp_7296.tmp
Laue: 2, Friedel: 1
Min/max for: run:1/1 frame:2/444
2414 reflections read from tmp file
69 reflections are rejected (39 as outliers, 30 as groups of 1 refl)

Redundancy:             1      2      3      4+
Number of groups:       0    369     29    380

Initial Chi^2=   2.11045
Cycle 1, Chi^2=   0.97776
Current error model SIG(F2)^2 =   2.06*(I_RAW + I_BACK)+(0.15655*<F2>)^2
Cycle 2, Chi^2=   0.99692
Current error model SIG(F2)^2 =   1.97*(I_RAW + I_BACK)+(0.16569*<F2>)^2
Cycle 3, Chi^2=   0.99791
Current error model SIG(F2)^2 =   1.92*(I_RAW + I_BACK)+(0.17526*<F2>)^2
Cycle 4, Chi^2=   0.99821
Current error model SIG(F2)^2 =   1.88*(I_RAW + I_BACK)+(0.18395*<F2>)^2
Cycle 5, Chi^2=   0.99841
Current error model SIG(F2)^2 =   1.85*(I_RAW + I_BACK)+(0.19182*<F2>)^2
Cycle 6, Chi^2=   0.99858
Current error model SIG(F2)^2 =   1.82*(I_RAW + I_BACK)+(0.19896*<F2>)^2
Cycle 7, Chi^2=   0.99873
Current error model SIG(F2)^2 =   1.79*(I_RAW + I_BACK)+(0.20543*<F2>)^2
Cycle 8, Chi^2=   0.99886
Current error model SIG(F2)^2 =   1.76*(I_RAW + I_BACK)+(0.21128*<F2>)^2
Cycle 9, Chi^2=   0.99898
Current error model SIG(F2)^2 =   1.74*(I_RAW + I_BACK)+(0.21655*<F2>)^2
Cycle 10, Chi^2=   0.99909
Current error model SIG(F2)^2 =   1.72*(I_RAW + I_BACK)+(0.22129*<F2>)^2
Final Chi^2=   0.99909
Final error model SIG(F2)^2 =   1.72*(I_RAW + I_BACK)+(0.22129*<F2>)^2
*************************************************
All reflections intensity statistics
 
                                             mean            mean          %
       intensity               #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
     47164-      2134           241          6664.98           5.03      98.34
      2108-       865           241          1307.40           3.54      80.91
       863-       509           241           662.15           2.49      15.35
       506-       331           241           406.31           1.74       2.49
       330-       216           241           268.64           1.24       0.41
       216-       133           241           171.44           0.86       0.00
       133-        58           241            95.85           0.50       0.00
        57-       -19           241            23.29          -0.19       0.41
       -20-       -84           241           -45.94          -0.95       0.00
       -84-      -459           245          -159.62          -0.64       0.00
------------------------------------------------------------------------------------
     47164-      -459          2414           937.63           1.36      19.76
 
 
All reflections resolution statistics
 
                                             mean            mean          %
       resolution              #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
      6.32-      1.74           241          4581.21           3.04       64.32
      1.74-      1.38           241          1172.89           2.21       38.17
      1.38-      1.21           241           993.34           1.85       30.29
      1.21-      1.10           241          1075.84           2.11       28.63
      1.09-      1.02           241           469.47           1.29       14.11
      1.02-      0.95           241           377.20           1.09        9.54
      0.95-      0.91           241           232.81           0.70        5.81
      0.91-      0.87           241           213.72           0.38        4.15
      0.87-      0.83           241           147.74           0.54        1.66
      0.83-      0.80           245           125.53           0.39        1.22
------------------------------------------------------------------------------------
      6.32-      0.80          2414           937.63           1.36       19.76
 
 
All reflections cumulative resolution statistics
 
                                             mean            mean          %
       resolution              #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
      6.32-      1.74           241          4581.21           3.04       64.32
      6.32-      1.38           482          2877.05           2.62       51.24
      6.32-      1.21           723          2249.15           2.37       44.26
      6.32-      1.10           964          1955.82           2.30       40.35
      6.32-      1.02          1205          1658.55           2.10       35.10
      6.32-      0.95          1446          1444.99           1.93       30.84
      6.32-      0.91          1687          1271.82           1.76       27.27
      6.32-      0.87          1928          1139.56           1.58       24.38
      6.32-      0.83          2169          1029.36           1.47       21.85
      6.32-      0.80          2414           937.63           1.36       19.76
------------------------------------------------------------------------------------
      6.32-      0.80          2414           937.63           1.36       19.76
 
SFAC ED is enabled (UCLA; C:\Xcalibur\CrysAlisPro171.44\help\SF_UCLA_ver1.txt)
Scale applied to data: s=1.000000 (maximum obs:47164.137,used system gain:1.0)!

Without outlier rejection...
Rint      0.243; Rsigma      0.369:  data 2414  -> merged 814
With outlier rejection (microED)...
Rint      0.214; Rsigma      0.369:  data 2395  -> merged 814
Rejected total: 19, method 'ADD' 11, method 'SUB' 8

Completeness
direct cell (a, b, c) = (6.595, 7.935, 18.809), (alpha, beta, gamma) = (90.000, 92.908, 90.000)
wavelength: 0.025100
dmin, dmax value (Ang): 0.800261, 6.316460


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

   range              data     theory  redun    '%'       total
  18.79 -    1.78       81      108     2.77    75.00      224
   1.78 -    1.39       82      108     2.88    75.93      236
   1.39 -    1.22       82      108     2.89    75.93      237
   1.22 -    1.10       87      108     2.87    80.56      250
   1.10 -    1.02       82      108     3.07    75.93      252
   1.02 -    0.95       83      108     2.92    76.85      242
   0.95 -    0.91       85      108     2.92    78.70      248
   0.90 -    0.86       79      108     3.05    73.15      241
   0.86 -    0.83       75      108     3.11    69.44      233
   0.83 -    0.80       79      112     2.96    70.54      234
 ---------------------------------------------------------------
  18.79 -    0.80      815     1084     2.94    75.18     2397
DELETE INFO: Deleting .hklgral file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7296\exp_7296.hklgral)
DELETE INFO: Deleting .p4pgral file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7296\exp_7296.p4pgral)
		******************************************************************
		* GRAL PLUGIN          	 started at Thu Sep 19 11:50:25 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: 

   6.582000   7.956920  18.793680  90.3057  92.8746  89.9349 

    2395 Reflections read from file exp_7296.hkl

     580 Reflections used for space-group determination (up to diffraction limit of 1.28A); mean (I/sigma) =   10.15


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


N (total) =           0    287    297    302      0    443    393    387    580


N (int>3sigma) =      0    152    200    170      0    261    239    243    357


Mean intensity =    0.0   28.9   31.2   22.3    0.0   27.4   27.4   26.7   26.9


Mean int/sigma =    0.0    9.8   11.5    8.8    0.0   10.0   10.3   10.0   10.2

Lattice type: I chosen          Volume:       983.02

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

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:       6.582    7.957   10.559   68.14   74.49   89.93 

Niggli form:     a.a =    43.323      b.b =    63.313      c.c =   111.488
                 b.c =    31.287      a.c =    18.589      a.b =     0.060 

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

SEARCH FOR HIGHER METRIC SYMMETRY

------------------------------------------------------------------------------
Option: [41]  err=   0.374    MONOCLINIC I-lattice R(int) = 0.127 [   373] Vol =    983.0
Cell:    6.582   7.957  18.794   89.69   92.87   90.07    Volume:       983.02
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) = 0.098 [   283] Vol =    491.5
Cell:    6.582   7.957  10.559   68.14   74.49   89.93    Volume:       491.51
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    287    297    302      0    443    385    389    580


N (int>3sigma) =      0    152    200    170      0    261    241    247    357


Mean intensity =    0.0   28.9   31.2   22.3    0.0   27.4   24.7   28.1   26.9


Mean int/sigma =    0.0    9.8   11.5    8.8    0.0   10.0   10.3   10.7   10.2


Crystal system MONOCLINIC and Lattice type I selected

Mean |E*E-1| = 0.973 [expected .968 centrosym and .736 non-centrosym]

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


 N        12    48    18
 N I>3s    7     1    16
 <I>    54.1   0.7 127.5
 <I/s>  29.9   0.5  29.9


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

            Ia (be=93)     9     A     N     ?     Y     Y     2374     341    0.124      171        6.582 7.957 18.794  89.69 92.87 90.07
           Cc (be=112)     9     A     N     ?     Y     Y     2374     341    0.124      171        20.222 7.957 6.582  90.07 111.84 89.69
           An (be=161)     9     A     N     ?     Y     Y     2374     341    0.124      171        18.794 7.957 20.222  89.69 161.03 90.31
          I2/a (be=93)    15     C     N     N     N     N    17248    2451    0.126      349        6.582 7.957 18.794  89.69 92.87 90.07
         C2/c (be=112)    15     C     N     N     N     N    17248    2451    0.126      349        20.222 7.957 6.582  90.07 111.84 89.69
         A2/n (be=161)    15     C     N     N     N     N    17248    2451    0.127      373        18.794 7.957 20.222  89.69 161.03 90.31

 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=14.0 (Not implemented wavelength type, re-run Gral gui)
   
EXPORTING .INS FILE


Original to final matrix only contains a,c axis flipping!
This unnecessary operation is canceled

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-53-5NH295CH3\exp_7296\exp_7296.p4pgral!
Back-up copy of original file: D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7296\exp_7296.hklgral!


--------------------------------------------------------
 MTZ INFO:
cell: 6.5951 7.9346 18.8093 90.0000 92.9080 90.0000
gral flags: iistransformed=0; iislatticetypechanged=0; iislauechanged=1;
wavelength: 0.0251
number of refl: 2391,
number of exluded refl during loading tmp file: 23 and computing M\ISYM: 0
number of batches: 438
Resolution range: ( 6.304 - 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-53-5NH295CH3\exp_7296\exp_7296_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  
-----------------------------------------------------------------------------------------------------------------
     46915-     2244      254      246        85       2.9        6492.82       4.81    0.113    0.085    0.145
      2244-      757      249      241        81       3.0        1192.69       3.11    0.199    0.135    0.235
       757-      455      243      242        81       3.0         598.33       2.27    0.395    0.280    0.519
       455-      291      248      246        81       3.0         361.35       1.41    0.509    0.351    0.650
       291-      208      245      245        81       3.0         244.44       0.71    0.521    0.355    0.652
       208-      137      245      245        81       3.0         167.90       0.65    0.717    0.494    1.021
       137-       80      243      243        81       3.0         107.18       0.40    0.792    0.522    1.213
        80-       28      228      228        81       2.8          51.36       0.28    0.926    0.642    2.552
        28-      -19      240      240        81       3.0           3.15      -0.02    0.999    0.681   41.284
       -19-     -168      219      219        81       2.7         -60.57      -0.41    0.773    0.559    0.000
-----------------------------------------------------------------------------------------------------------------
     46915-     -168     2414     2395       814       2.9         937.22       1.35    0.214    0.153    0.269
 

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 
--------------------------------------------------------------------------------------------------------------------------
  6.32- 1.76      226      225       81                2.8        4870.21      3.11     0.093    0.069    0.116    0.981
  1.76- 1.39      238      235       82                2.9        1196.07      2.27     0.172    0.127    0.220    0.960
  1.39- 1.22      244      239       82                2.9         888.41      1.70     0.275    0.201    0.362    0.847
  1.22- 1.09      256      250       87                2.9        1132.64      2.17     0.247    0.185    0.312    0.828
  1.09- 1.01      251      250       82                3.0         462.29      1.28     0.386    0.270    0.519    0.562
  1.01- 0.95      245      244       83                2.9         393.64      1.11     0.413    0.284    0.587    0.859
  0.95- 0.90      248      246       85                2.9         199.48      0.66     0.572    0.391    0.910    0.579
  0.90- 0.86      243      243       79                3.1         189.30      0.29     0.555    0.369    0.894    0.580
  0.86- 0.83      231      231       75                3.1         159.66      0.56     0.608    0.404    1.027    0.446
  0.83- 0.80      232      232       78                3.0         123.67      0.40     0.641    0.437    1.233    0.367
--------------------------------------------------------------------------------------------------------------------------
  6.32- 0.80     2414     2395      814                2.9         937.22      1.35     0.214    0.153    0.269    0.969
 

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 
--------------------------------------------------------------------------------------------------------------------------
  6.32- 1.76      225      108       81    75.0        2.8        4870.21      5.68     0.093    0.069    0.116    0.981
  1.76- 1.39      235      108       82    75.9        2.9        1196.07      4.09     0.172    0.127    0.220    0.960
  1.39- 1.22      239      108       82    75.9        2.9         888.41      3.13     0.275    0.201    0.362    0.847
  1.22- 1.09      250      108       87    80.6        2.9        1132.64      3.96     0.247    0.185    0.312    0.828
  1.09- 1.01      250      108       82    75.9        3.0         462.29      2.32     0.386    0.270    0.519    0.562
  1.01- 0.95      244      108       83    76.9        2.9         393.64      2.02     0.413    0.284    0.587    0.859
  0.95- 0.90      246      108       85    78.7        2.9         199.48      1.41     0.572    0.391    0.910    0.579
  0.90- 0.86      243      108       79    73.1        3.1         189.30      1.30     0.555    0.369    0.894    0.580
  0.86- 0.83      231      108       75    69.4        3.1         159.66      1.08     0.608    0.404    1.027    0.446
  0.83- 0.80      232      111       78    70.3        3.0         123.67      0.87     0.641    0.437    1.233    0.367
--------------------------------------------------------------------------------------------------------------------------
  6.32- 0.80     2395     1083      814    75.2        2.9         937.22      2.57     0.214    0.153    0.269    0.969
Reduction sum: file:///D:/Khai/Delft/SAN14-2/MIL-53-5NH295CH3/exp_7296/exp_7296_red.sum
CIF OUTPUT FOR KINEMATICAL REFINEMENT: 2395 reflections on 448 frames saved into D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7296\exp_7296.cif_pets
CIF OUTPUT FOR DYNAMIC REFINEMENT: 5124 reflections on 36 virtual frames (width 20, step 12) saved into D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7296\exp_7296_dyn.cif_pets
CIF OUTPUT FOR DYNAMIC REFINEMENT: 4086 reflections on 36 batch frames (width 5.00, step 3.00) saved into D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7296\exp_7296_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-53-5NH295CH3\exp_7296\exp_7296_proffitpeak"
Data reduction ended at Thu Sep 19 11:51:36 2024
System 'CLOSE MESSAGE' intercepted at Thu Sep 19 11:54:00 2024
WD P/CAL INFO: D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7296\exp_7296_cracker.par written
 
Instrument model: dd: 647.00, x0: 389.75, y0: 144.77, 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-53-5NH295CH3\exp_7296\exp_7296.CAP_shape' to 'D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7296\bup\exp_7296_Thu-Sep-19-11-54-00-2024.CAP_shape')
