Your current setup file is: D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7294\exp_7294.par
 
Goniometer type: KM4 (km4gonio.xdll)
Your current setup file is: D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7294\exp_7294.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_7294\exp_7294.CAP_shape
Reading tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7294\exp_7294_peakhunt"
NOTE: Peak table with no peaks!
Shutterless mode turned OFF for pixel detector!!! Switching to ON.
MICROED/3DED INFO: microED-frames-digest is valid (license:1)!
MICROEDUTIL_CAP: MicroED license key expires in 2841 days (Wed Jun 30 11:22:32 2032)!
PEAK EXTRACT INFO: Started at Thu Sep 19 11:22:35 2024
DELETE INFO: Deleting tmp files... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7294\tmp\exp_7294_peakextract*.*)
DELETE INFO: Deleting tmp bitbgmap files... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7294\tmp\exp_7294*.bbm)
PEAK EXTRACT INFO: Run #1 started
PEAK EXTRACT INFO: 204 skipped due to low intensity
PEAK EXTRACT INFO: 37 skipped due to odd profile size
PEAK EXTRACT INFO: 1817 peaks stored in the peak table
Writing tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7294\tmp\exp_7294_peakextract_1"
PEAK EXTRACT INFO: 1817 peaks saved into the D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7294\tmp\exp_7294_peakextract_1.tabbin file
Reading tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7294\tmp\exp_7294_peakextract_1"
PEAK EXTRACT INFO: 1817 peaks in the peak location table
DELETE INFO: Deleting tmp plst files... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7294\tmp\exp_7294_peakextract*.plst)
DELETE INFO: Deleting tmp pmap files... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7294\tmp\exp_7294_peakextract*.pmap)
DELETE INFO: Deleting tmp bitbgmap files... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7294\tmp\exp_7294*.bbm)
PEAK EXTRACT INFO: Finished at Thu Sep 19 11:22:51 2024
1817 peak locations are merged to 1802 profiles (Parameters: ofix =   2.00, otan(th) =   0.00)
We have put 1802 unindexed peaks to the CrysAlis peak table (1802 with profile info)

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

UM TTT INFO: random number seed 1726737772!
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 76(sub) 359(all), mP(33, 1)    6.59   16.03   37.72  90.97  92.93  90.72 pr:   3976.10, r:    3976.10
Peak table: 500(sub) 1802(all)
Best cell:    76 indexed, Niggli mP(33, 1):     6.59    16.03    37.72    90.97    92.93    90.72 prim:   3976.10, red:    3976.10
UM TTTSOLUTION  1:   2 76(sub) 359(all), mP(33, 1)    6.59   16.03   37.72  90.97  92.93  90.72 pr:   3976.10, r:    3976.10
Peak table: 500(sub) 1802(all)
Best cell:    76 indexed, Niggli mP(33, 1):     6.59    16.03    37.72    90.97    92.93    90.72 prim:   3976.10, red:    3976.10
UM TTTSOLUTION  1:   3 88(sub) 442(all), aP(31, 0)    6.59   10.58   15.46  73.64  80.10  74.91 pr:    992.88, r:     992.88
UM TTTSOLUTION  2:   4 76(sub) 359(all), mP(33, 1)    6.59   16.03   37.72  90.97  92.93  90.72 pr:   3976.10, r:    3976.10
UM TTTSOLUTION  3:   5 71(sub) 334(all), aP(44, 0)   13.82   16.13   33.82  95.99  99.61 107.03 pr:   7010.91, r:    7010.91
Peak table: 500(sub) 1802(all)
Best cell:    88 indexed, Niggli aP(31, 0):     6.59    10.58    15.46    73.64    80.10    74.91 prim:    992.88, red:     992.88
UM TTTSOLUTION  1:   6 88(sub) 442(all), aP(31, 0)    6.59   10.58   15.46  73.64  80.10  74.91 pr:    992.88, r:     992.88
UM TTTSOLUTION  2:   7 76(sub) 359(all), mP(33, 1)    6.59   16.03   37.72  90.97  92.93  90.72 pr:   3976.10, r:    3976.10
UM TTTSOLUTION  3:   8 71(sub) 334(all), aP(44, 0)   13.82   16.13   33.82  95.99  99.61 107.03 pr:   7010.91, r:    7010.91
Peak table: 500(sub) 1802(all)
Best cell:    88 indexed, Niggli aP(31, 0):     6.59    10.58    15.46    73.64    80.10    74.91 prim:    992.88, red:     992.88
UM TTTSOLUTION  1:   9 88(sub) 442(all), aP(31, 0)    6.59   10.58   15.46  73.64  80.10  74.91 pr:    992.88, r:     992.88
UM TTTSOLUTION  2:  10 76(sub) 359(all), mP(33, 1)    6.59   16.03   37.72  90.97  92.93  90.72 pr:   3976.10, r:    3976.10
UM TTTSOLUTION  3:  11 71(sub) 334(all), aP(44, 0)   13.82   16.13   33.82  95.99  99.61 107.03 pr:   7010.91, r:    7010.91
Peak table: 500(sub) 1802(all)
Best cell:    88 indexed, Niggli aP(31, 0):     6.59    10.58    15.46    73.64    80.10    74.91 prim:    992.88, red:     992.88
UM TTTSOLUTION  1:  12 88(sub) 442(all), aP(31, 0)    6.59   10.58   15.46  73.64  80.10  74.91 pr:    992.88, r:     992.88
UM TTTSOLUTION  2:  13 76(sub) 359(all), mP(33, 1)    6.59   16.03   37.72  90.97  92.93  90.72 pr:   3976.10, r:    3976.10
UM TTTSOLUTION  3:  14 71(sub) 334(all), aP(44, 0)   13.82   16.13   33.82  95.99  99.61 107.03 pr:   7010.91, r:    7010.91
Peak table: 500(sub) 1802(all)
Best cell:    88 indexed, Niggli aP(31, 0):     6.59    10.58    15.46    73.64    80.10    74.91 prim:    992.88, red:     992.88
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  15 88(sub) 442(all), aP(31, 0)    6.59   10.58   15.46  73.64  80.10  74.91 pr:    992.88, r:     992.88
UM TTTSOLUTION  2:  16 76(sub) 359(all), mP(33, 1)    6.59   16.03   37.72  90.97  92.93  90.72 pr:   3976.10, r:    3976.10
UM TTTSOLUTION  3:  17 71(sub) 334(all), aP(44, 0)   13.82   16.13   33.82  95.99  99.61 107.03 pr:   7010.91, r:    7010.91
Peak table: 500(sub) 1802(all)
Best cell:    88 indexed, Niggli aP(31, 0):     6.59    10.58    15.46    73.64    80.10    74.91 prim:    992.88, red:     992.88
UM TTTSOLUTION  1:  18 88(sub) 442(all), aP(31, 0)    6.59   10.58   15.46  73.64  80.10  74.91 pr:    992.88, r:     992.88
UM TTTSOLUTION  2:  19 76(sub) 359(all), mP(33, 1)    6.59   16.03   37.72  90.97  92.93  90.72 pr:   3976.10, r:    3976.10
UM TTTSOLUTION  3:  20 71(sub) 334(all), aP(44, 0)   13.82   16.13   33.82  95.99  99.61 107.03 pr:   7010.91, r:    7010.91
Peak table: 500(sub) 1802(all)
Best cell:    88 indexed, Niggli aP(31, 0):     6.59    10.58    15.46    73.64    80.10    74.91 prim:    992.88, red:     992.88
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  21 88(sub) 442(all), aP(31, 0)    6.59   10.58   15.46  73.64  80.10  74.91 pr:    992.88, r:     992.88
UM TTTSOLUTION  2:  22 76(sub) 359(all), mP(33, 1)    6.59   16.03   37.72  90.97  92.93  90.72 pr:   3976.10, r:    3976.10
UM TTTSOLUTION  3:  23 71(sub) 334(all), aP(44, 0)   13.82   16.13   33.82  95.99  99.61 107.03 pr:   7010.91, r:    7010.91
Peak table: 500(sub) 1802(all)
Best cell:    88 indexed, Niggli aP(31, 0):     6.59    10.58    15.46    73.64    80.10    74.91 prim:    992.88, red:     992.88
UM TTTSOLUTION  1:  24 88(sub) 442(all), aP(31, 0)    6.59   10.58   15.46  73.64  80.10  74.91 pr:    992.88, r:     992.88
UM TTTSOLUTION  2:  25 76(sub) 359(all), mP(33, 1)    6.59   16.03   37.72  90.97  92.93  90.72 pr:   3976.10, r:    3976.10
UM TTTSOLUTION  3:  26 71(sub) 334(all), aP(44, 0)   13.82   16.13   33.82  95.99  99.61 107.03 pr:   7010.91, r:    7010.91
Peak table: 500(sub) 1802(all)
Best cell:    88 indexed, Niggli aP(31, 0):     6.59    10.58    15.46    73.64    80.10    74.91 prim:    992.88, red:     992.88
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  27 88(sub) 442(all), aP(31, 0)    6.59   10.58   15.46  73.64  80.10  74.91 pr:    992.88, r:     992.88
UM TTTSOLUTION  2:  28 76(sub) 359(all), mP(33, 1)    6.59   16.03   37.72  90.97  92.93  90.72 pr:   3976.10, r:    3976.10
UM TTTSOLUTION  3:  29 71(sub) 334(all), aP(44, 0)   13.82   16.13   33.82  95.99  99.61 107.03 pr:   7010.91, r:    7010.91
Peak table: 500(sub) 1802(all)
Best cell:    88 indexed, Niggli aP(31, 0):     6.59    10.58    15.46    73.64    80.10    74.91 prim:    992.88, red:     992.88
UM TTTSOLUTION  1:  30 88(sub) 442(all), aP(31, 0)    6.59   10.58   15.46  73.64  80.10  74.91 pr:    992.88, r:     992.88
UM TTTSOLUTION  2:  31 76(sub) 359(all), mP(33, 1)    6.59   16.03   37.72  90.97  92.93  90.72 pr:   3976.10, r:    3976.10
UM TTTSOLUTION  3:  32 71(sub) 334(all), aP(44, 0)   13.82   16.13   33.82  95.99  99.61 107.03 pr:   7010.91, r:    7010.91
Peak table: 500(sub) 1802(all)
Best cell:    88 indexed, Niggli aP(31, 0):     6.59    10.58    15.46    73.64    80.10    74.91 prim:    992.88, red:     992.88
Make subset: 0.00024
Make T-vectors: 0.07506
Make unit cell: 0.17329
UM TTT INFO: Volume check
Primitive unit cell refinement volume check
UB fit with 424 obs out of 1802 (total:1802,skipped:0) (23.53%)
   UB - matrix:
      -0.000636    0.002246   -0.001138   (  0.000070    0.000062    0.000073 )
       0.003491    0.000339    0.000221   (  0.000076    0.000067    0.000078 )
       0.001780   -0.001130   -0.001245   (  0.000087    0.000077    0.000090 )
   M - matrix:
       0.000016   -0.000002   -0.000001   (  0.000000    0.000000    0.000000 )
      -0.000002    0.000006   -0.000001   (  0.000000    0.000000    0.000000 )
      -0.000001   -0.000001    0.000003   (  0.000000    0.000000    0.000000 )
    unit cell:
       6.590(6) 10.609(7) 15.440(11)       
      73.46(6)  79.53(7)  75.00(7)   
      V = 993(1) 
UB fit with 424 obs out of 1802 (total:1802,skipped:0) (23.53%)
   UB - matrix:
      -0.000631    0.002243   -0.001139   (  0.000002    0.000002    0.000001 )
       0.003498    0.000340    0.000203   (  0.000003    0.000003    0.000002 )
       0.001769   -0.001120   -0.001255   (  0.000002    0.000002    0.000001 )
   M - matrix:
       0.000016   -0.000002   -0.000001   (  0.000000    0.000000    0.000000 )
      -0.000002    0.000006   -0.000001   (  0.000000    0.000000    0.000000 )
      -0.000001   -0.000001    0.000003   (  0.000000    0.000000    0.000000 )
    unit cell:
       6.590(6) 10.609(7) 15.440(11)       
      73.46(6)  79.53(7)  75.00(7)   
      V = 993(1) 
UB fit with 442 obs out of 1802 (total:1802,skipped:0) (24.53%)
   UB - matrix:
      -0.000633    0.002246   -0.001141   (  0.000002    0.000002    0.000001 )
       0.003501    0.000341    0.000201   (  0.000003    0.000003    0.000002 )
       0.001767   -0.001117   -0.001257   (  0.000002    0.000001    0.000001 )
   M - matrix:
       0.000016   -0.000002   -0.000001   (  0.000000    0.000000    0.000000 )
      -0.000002    0.000006   -0.000001   (  0.000000    0.000000    0.000000 )
      -0.000001   -0.000001    0.000003   (  0.000000    0.000000    0.000000 )
    unit cell:
       6.587(6) 10.607(8) 15.434(10)       
      73.34(6)  79.48(7)  75.01(7)   
      V = 991(1) 
UM TTT INFO: No smaller volume found
Primitive unit cell refinement
UB fit with 424 obs out of 1802 (total:1802,skipped:0) (23.53%)
   UB - matrix:
      -0.000631    0.002243   -0.001139   (  0.000002    0.000002    0.000001 )
       0.003498    0.000340    0.000203   (  0.000003    0.000003    0.000002 )
       0.001769   -0.001120   -0.001255   (  0.000002    0.000002    0.000001 )
   M - matrix:
       0.000016   -0.000002   -0.000001   (  0.000000    0.000000    0.000000 )
      -0.000002    0.000006   -0.000001   (  0.000000    0.000000    0.000000 )
      -0.000001   -0.000001    0.000003   (  0.000000    0.000000    0.000000 )
    unit cell:
       6.590(6) 10.609(7) 15.440(11)       
      73.46(6)  79.53(7)  75.00(7)   
      V = 993(1) 
   UB - matrix:
      -0.000633    0.002246   -0.001141   (  0.000002    0.000002    0.000001 )
       0.003501    0.000341    0.000201   (  0.000003    0.000003    0.000002 )
       0.001767   -0.001117   -0.001257   (  0.000002    0.000001    0.000001 )
   M - matrix:
       0.000016   -0.000002   -0.000001   (  0.000000    0.000000    0.000000 )
      -0.000002    0.000006   -0.000001   (  0.000000    0.000000    0.000000 )
      -0.000001   -0.000001    0.000003   (  0.000000    0.000000    0.000000 )
UB fit with 446 obs out of 1802 (total:1802,skipped:0) (24.75%)
    unit cell:
       6.587(6) 10.607(8) 15.434(10)       
      73.34(6)  79.48(7)  75.01(7)   
      V = 991(1) 
um TTT end at 0.458960 seconds
UM TTT - Duisenberg-like algorithm lattice finding - Rigaku Oxford Diffraction 2004-2024 (version: 1.6)

UM TTT INFO: random number seed 1726737777!
UM TTT INFO: Expected lattice sizes: min=2.000 max=120.000
UM TTT INFO: The intermediate cell results can be recalled from the UM TTTRINGBUFFER. All best cell results carry a consecutive solution number. The ring buffer is limited to 140 entries
UM TTTSOLUTION  1:   1 98(sub) 439(all), aP(31, 0)    6.60   10.54   15.65  73.34  79.65  74.73 pr:    999.61, r:     999.61
Peak table: 500(sub) 1802(all)
Best cell:    98 indexed, Niggli aP(31, 0):     6.60    10.54    15.65    73.34    79.65    74.73 prim:    999.61, red:     999.61
UM TTTSOLUTION  1:   2 98(sub) 439(all), aP(31, 0)    6.60   10.54   15.65  73.34  79.65  74.73 pr:    999.61, r:     999.61
Peak table: 500(sub) 1802(all)
Best cell:    98 indexed, Niggli aP(31, 0):     6.60    10.54    15.65    73.34    79.65    74.73 prim:    999.61, red:     999.61
UM TTTSOLUTION  1:   3 98(sub) 439(all), aP(31, 0)    6.60   10.54   15.65  73.34  79.65  74.73 pr:    999.61, r:     999.61
Peak table: 500(sub) 1802(all)
Best cell:    98 indexed, Niggli aP(31, 0):     6.60    10.54    15.65    73.34    79.65    74.73 prim:    999.61, red:     999.61
UM TTTSOLUTION  1:   4 98(sub) 439(all), aP(31, 0)    6.60   10.54   15.65  73.34  79.65  74.73 pr:    999.61, r:     999.61
Peak table: 500(sub) 1802(all)
Best cell:    98 indexed, Niggli aP(31, 0):     6.60    10.54    15.65    73.34    79.65    74.73 prim:    999.61, red:     999.61
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:   5 98(sub) 433(all), mI(41, 2)    6.58    8.19   18.79  89.43  92.41  89.05 pr:    506.25, r:    1012.50
UM TTTSOLUTION  2:   6 98(sub) 439(all), aP(31, 0)    6.60   10.54   15.65  73.34  79.65  74.73 pr:    999.61, r:     999.61
Peak table: 500(sub) 1802(all)
Best cell:    98 indexed, Niggli mI(41, 2):     6.58     8.19    18.79    89.43    92.41    89.05 prim:    506.25, red:    1012.50
UM TTTSOLUTION  1:   7 98(sub) 433(all), mI(41, 2)    6.58    8.19   18.79  89.43  92.41  89.05 pr:    506.25, r:    1012.50
UM TTTSOLUTION  2:   8 98(sub) 439(all), aP(31, 0)    6.60   10.54   15.65  73.34  79.65  74.73 pr:    999.61, r:     999.61
Peak table: 500(sub) 1802(all)
Best cell:    98 indexed, Niggli mI(41, 2):     6.58     8.19    18.79    89.43    92.41    89.05 prim:    506.25, red:    1012.50
UM TTTSOLUTION  1:   9 98(sub) 433(all), mI(41, 2)    6.58    8.19   18.79  89.43  92.41  89.05 pr:    506.25, r:    1012.50
UM TTTSOLUTION  2:  10 98(sub) 439(all), aP(31, 0)    6.60   10.54   15.65  73.34  79.65  74.73 pr:    999.61, r:     999.61
Peak table: 500(sub) 1802(all)
Best cell:    98 indexed, Niggli mI(41, 2):     6.58     8.19    18.79    89.43    92.41    89.05 prim:    506.25, red:    1012.50
UM TTTSOLUTION  1:  11 98(sub) 433(all), mI(41, 2)    6.58    8.19   18.79  89.43  92.41  89.05 pr:    506.25, r:    1012.50
UM TTTSOLUTION  2:  12 98(sub) 439(all), aP(31, 0)    6.60   10.54   15.65  73.34  79.65  74.73 pr:    999.61, r:     999.61
Peak table: 500(sub) 1802(all)
Best cell:    98 indexed, Niggli mI(41, 2):     6.58     8.19    18.79    89.43    92.41    89.05 prim:    506.25, red:    1012.50
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  13 98(sub) 433(all), mI(41, 2)    6.58    8.19   18.79  89.43  92.41  89.05 pr:    506.25, r:    1012.50
UM TTTSOLUTION  2:  14 98(sub) 439(all), aP(31, 0)    6.60   10.54   15.65  73.34  79.65  74.73 pr:    999.61, r:     999.61
Peak table: 500(sub) 1802(all)
Best cell:    98 indexed, Niggli mI(41, 2):     6.58     8.19    18.79    89.43    92.41    89.05 prim:    506.25, red:    1012.50
UM TTTSOLUTION  1:  15 98(sub) 433(all), mI(41, 2)    6.58    8.19   18.79  89.43  92.41  89.05 pr:    506.25, r:    1012.50
UM TTTSOLUTION  2:  16 98(sub) 439(all), aP(31, 0)    6.60   10.54   15.65  73.34  79.65  74.73 pr:    999.61, r:     999.61
Peak table: 500(sub) 1802(all)
Best cell:    98 indexed, Niggli mI(41, 2):     6.58     8.19    18.79    89.43    92.41    89.05 prim:    506.25, red:    1012.50
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  17 98(sub) 433(all), mI(41, 2)    6.58    8.19   18.79  89.43  92.41  89.05 pr:    506.25, r:    1012.50
UM TTTSOLUTION  2:  18 98(sub) 439(all), aP(31, 0)    6.60   10.54   15.65  73.34  79.65  74.73 pr:    999.61, r:     999.61
Peak table: 500(sub) 1802(all)
Best cell:    98 indexed, Niggli mI(41, 2):     6.58     8.19    18.79    89.43    92.41    89.05 prim:    506.25, red:    1012.50
UM TTTSOLUTION  1:  19 98(sub) 433(all), mI(41, 2)    6.58    8.19   18.79  89.43  92.41  89.05 pr:    506.25, r:    1012.50
UM TTTSOLUTION  2:  20 98(sub) 439(all), aP(31, 0)    6.60   10.54   15.65  73.34  79.65  74.73 pr:    999.61, r:     999.61
Peak table: 500(sub) 1802(all)
Best cell:    98 indexed, Niggli mI(41, 2):     6.58     8.19    18.79    89.43    92.41    89.05 prim:    506.25, red:    1012.50
Make subset: 0.00023
Make T-vectors: 0.06351
Make unit cell: 0.13413
UM TTT INFO: Volume check
Primitive unit cell refinement volume check
UB fit with 433 obs out of 1802 (total:1802,skipped:0) (24.03%)
   UB - matrix:
      -0.000615   -0.003328   -0.001090   (  0.000002    0.000002    0.000001 )
       0.003519   -0.000055   -0.000505   (  0.000003    0.000003    0.000002 )
       0.001780   -0.000071    0.002388   (  0.000002    0.000001    0.000001 )
   M - matrix:
       0.000016    0.000001    0.000003   (  0.000000    0.000000    0.000000 )
       0.000001    0.000011    0.000003   (  0.000000    0.000000    0.000000 )
       0.000003    0.000003    0.000007   (  0.000000    0.000000    0.000000 )
    unit cell:
        6.582(6)   8.040(7) 10.549(8)       
      111.74(8)  105.27(7)  90.06(9)  
      V = 497.2(7) 
UB fit with 433 obs out of 1802 (total:1802,skipped:0) (24.03%)
   UB - matrix:
      -0.000634   -0.003377   -0.001104   (  0.000002    0.000003    0.000001 )
       0.003507   -0.000119   -0.000534   (  0.000003    0.000005    0.000002 )
       0.001767   -0.000135    0.002373   (  0.000002    0.000003    0.000001 )
   M - matrix:
       0.000016    0.000001    0.000003   (  0.000000    0.000000    0.000000 )
       0.000001    0.000011    0.000003   (  0.000000    0.000000    0.000000 )
       0.000003    0.000003    0.000007   (  0.000000    0.000000    0.000000 )
    unit cell:
        6.582(6)   8.040(7) 10.549(8)       
      111.74(8)  105.27(7)  90.06(9)  
      V = 497.2(7) 
UB fit with 469 obs out of 1802 (total:1802,skipped:0) (26.03%)
   UB - matrix:
      -0.000639   -0.003394   -0.001109   (  0.000002    0.000003    0.000001 )
       0.003507   -0.000132   -0.000538   (  0.000003    0.000004    0.000002 )
       0.001764   -0.000140    0.002372   (  0.000002    0.000002    0.000001 )
   M - matrix:
       0.000016    0.000001    0.000003   (  0.000000    0.000000    0.000000 )
       0.000001    0.000012    0.000004   (  0.000000    0.000000    0.000000 )
       0.000003    0.000004    0.000007   (  0.000000    0.000000    0.000000 )
    unit cell:
        6.579(5)   8.001(6) 10.546(6)       
      111.85(7)  105.23(6)  89.94(7)  
      V = 494.2(6) 
UM TTT INFO: No smaller volume found
Primitive unit cell refinement
UB fit with 433 obs out of 1802 (total:1802,skipped:0) (24.03%)
   UB - matrix:
      -0.000634   -0.003377   -0.001104   (  0.000002    0.000003    0.000001 )
       0.003507   -0.000119   -0.000534   (  0.000003    0.000005    0.000002 )
       0.001767   -0.000135    0.002373   (  0.000002    0.000003    0.000001 )
   M - matrix:
       0.000016    0.000001    0.000003   (  0.000000    0.000000    0.000000 )
       0.000001    0.000011    0.000003   (  0.000000    0.000000    0.000000 )
       0.000003    0.000003    0.000007   (  0.000000    0.000000    0.000000 )
    unit cell:
        6.582(6)   8.040(7) 10.549(8)       
      111.74(8)  105.27(7)  90.06(9)  
      V = 497.2(7) 
   No constraint
   UB - matrix:
      -0.000085    0.002837    0.000554   (  0.000002    0.000003    0.000001 )
       0.003776   -0.000139    0.000269   (  0.000003    0.000004    0.000001 )
       0.000578    0.001327   -0.001186   (  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:
      -0.000085    0.002837    0.000554   (  0.000002    0.000003    0.000001 )
       0.003776   -0.000139    0.000269   (  0.000003    0.000004    0.000001 )
       0.000578    0.001327   -0.001186   (  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 438 obs out of 1802 (total:1802,skipped:0) (24.31%)
    unit cell:
       6.579(4)  8.006(6) 18.813(8)       
      89.49(4)  93.18(5)  90.03(7)  
      V = 989(1) 
    unit cell:
       6.595(4)  7.992(17) 18.796(13)       
      90.0      92.93(5)   90.0       
      V = 989(2) 
um TTT end at 0.435084 seconds
UM TTT - Duisenberg-like algorithm lattice finding - Rigaku Oxford Diffraction 2004-2024 (version: 1.6)

UM TTT INFO: random number seed 1726737780!
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 38(sub) 143(all), aP(31, 0)    8.14   10.90   11.60  69.93  70.13  74.59 pr:    896.59, r:     896.59
Peak table: 500(sub) 1802(all)
Best cell:    38 indexed, Niggli aP(31, 0):     8.14    10.90    11.60    69.93    70.13    74.59 prim:    896.59, red:     896.59
UM TTTSOLUTION  1:   2 32(sub) 164(all), aP(44, 0)    3.99   10.04   10.41  94.79  96.85  94.37 pr:    411.51, r:     411.51
UM TTTSOLUTION  2:   3 36(sub) 146(all), aP(31, 0)    9.89   10.26   10.28  60.82  62.83  86.61 pr:    792.19, r:     792.19
UM TTTSOLUTION  3:   4 38(sub) 143(all), aP(31, 0)    8.14   10.90   11.60  69.93  70.13  74.59 pr:    896.59, r:     896.59
UM TTTSOLUTION  4:   5 33(sub) 140(all), aP(31, 0)    2.96   10.18   10.19  85.09  85.10  88.37 pr:    304.89, r:     304.89
UM TTTSOLUTION  5:   6 32(sub) 97(all), aP(44, 0)    3.01    7.76    9.17 106.42  95.91  97.90 pr:    201.42, r:     201.42
Peak table: 500(sub) 1802(all)
Best cell:    32 indexed, Niggli aP(44, 0):     3.99    10.04    10.41    94.79    96.85    94.37 prim:    411.51, red:     411.51
UM TTTSOLUTION  1:   7 32(sub) 164(all), aP(44, 0)    3.99   10.04   10.41  94.79  96.85  94.37 pr:    411.51, r:     411.51
UM TTTSOLUTION  2:   8 36(sub) 146(all), aP(31, 0)    9.89   10.26   10.28  60.82  62.83  86.61 pr:    792.19, r:     792.19
UM TTTSOLUTION  3:   9 38(sub) 143(all), aP(31, 0)    8.14   10.90   11.60  69.93  70.13  74.59 pr:    896.59, r:     896.59
UM TTTSOLUTION  4:  10 33(sub) 140(all), aP(31, 0)    2.96   10.18   10.19  85.09  85.10  88.37 pr:    304.89, r:     304.89
UM TTTSOLUTION  5:  11 32(sub) 97(all), aP(44, 0)    3.01    7.76    9.17 106.42  95.91  97.90 pr:    201.42, r:     201.42
Peak table: 500(sub) 1802(all)
Best cell:    32 indexed, Niggli aP(44, 0):     3.99    10.04    10.41    94.79    96.85    94.37 prim:    411.51, red:     411.51
UM TTTSOLUTION  1:  12 32(sub) 164(all), aP(44, 0)    3.99   10.04   10.41  94.79  96.85  94.37 pr:    411.51, r:     411.51
UM TTTSOLUTION  2:  13 36(sub) 146(all), aP(31, 0)    9.89   10.26   10.28  60.82  62.83  86.61 pr:    792.19, r:     792.19
UM TTTSOLUTION  3:  14 38(sub) 143(all), aP(31, 0)    8.14   10.90   11.60  69.93  70.13  74.59 pr:    896.59, r:     896.59
UM TTTSOLUTION  4:  15 33(sub) 140(all), aP(31, 0)    2.96   10.18   10.19  85.09  85.10  88.37 pr:    304.89, r:     304.89
UM TTTSOLUTION  5:  16 32(sub) 97(all), aP(44, 0)    3.01    7.76    9.17 106.42  95.91  97.90 pr:    201.42, r:     201.42
Peak table: 500(sub) 1802(all)
Best cell:    32 indexed, Niggli aP(44, 0):     3.99    10.04    10.41    94.79    96.85    94.37 prim:    411.51, red:     411.51
UM TTTSOLUTION  1:  17 32(sub) 164(all), aP(44, 0)    3.99   10.04   10.41  94.79  96.85  94.37 pr:    411.51, r:     411.51
UM TTTSOLUTION  2:  18 36(sub) 146(all), aP(31, 0)    9.89   10.26   10.28  60.82  62.83  86.61 pr:    792.19, r:     792.19
UM TTTSOLUTION  3:  19 38(sub) 143(all), aP(31, 0)    8.14   10.90   11.60  69.93  70.13  74.59 pr:    896.59, r:     896.59
UM TTTSOLUTION  4:  20 33(sub) 140(all), aP(31, 0)    2.96   10.18   10.19  85.09  85.10  88.37 pr:    304.89, r:     304.89
UM TTTSOLUTION  5:  21 32(sub) 97(all), aP(44, 0)    3.01    7.76    9.17 106.42  95.91  97.90 pr:    201.42, r:     201.42
UM TTTSOLUTION  6:  22 27(sub) 91(all), aP(44, 0)   10.34   10.39   18.33  92.38 105.03 111.18 pr:   1753.52, r:    1753.52
Peak table: 500(sub) 1802(all)
Best cell:    32 indexed, Niggli aP(44, 0):     3.99    10.04    10.41    94.79    96.85    94.37 prim:    411.51, red:     411.51
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  23 44(sub) 188(all), aP(31, 0)    8.21   10.37   16.97  80.69  83.30  68.24 pr:   1320.44, r:    1320.44
UM TTTSOLUTION  2:  24 32(sub) 164(all), aP(44, 0)    3.99   10.04   10.41  94.79  96.85  94.37 pr:    411.51, r:     411.51
UM TTTSOLUTION  3:  25 36(sub) 146(all), aP(31, 0)    9.89   10.26   10.28  60.82  62.83  86.61 pr:    792.19, r:     792.19
UM TTTSOLUTION  4:  26 38(sub) 143(all), aP(31, 0)    8.14   10.90   11.60  69.93  70.13  74.59 pr:    896.59, r:     896.59
UM TTTSOLUTION  5:  27 35(sub) 132(all), aP(31, 0)   10.43   10.54   17.12  83.10  88.62  65.14 pr:   1696.36, r:    1696.36
UM TTTSOLUTION  6:  28 32(sub) 97(all), aP(44, 0)    3.01    7.76    9.17 106.42  95.91  97.90 pr:    201.42, r:     201.42
UM TTTSOLUTION  7:  29 31(sub) 95(all), aP(44, 0)    3.19    5.76    7.38 103.54  97.81  90.32 pr:    130.38, r:     130.38
Peak table: 500(sub) 1802(all)
Best cell:    44 indexed, Niggli aP(31, 0):     8.21    10.37    16.97    80.69    83.30    68.24 prim:   1320.44, red:    1320.44
UM TTTSOLUTION  1:  30 44(sub) 188(all), aP(31, 0)    8.21   10.37   16.97  80.69  83.30  68.24 pr:   1320.44, r:    1320.44
UM TTTSOLUTION  2:  31 32(sub) 164(all), aP(44, 0)    3.99   10.04   10.41  94.79  96.85  94.37 pr:    411.51, r:     411.51
UM TTTSOLUTION  3:  32 36(sub) 146(all), aP(31, 0)    9.89   10.26   10.28  60.82  62.83  86.61 pr:    792.19, r:     792.19
UM TTTSOLUTION  4:  33 38(sub) 143(all), aP(31, 0)    8.14   10.90   11.60  69.93  70.13  74.59 pr:    896.59, r:     896.59
UM TTTSOLUTION  5:  34 35(sub) 132(all), aP(31, 0)   10.43   10.54   17.12  83.10  88.62  65.14 pr:   1696.36, r:    1696.36
UM TTTSOLUTION  6:  35 35(sub) 114(all), aP(31, 0)    3.11    5.06    7.56  73.94  84.43  75.89 pr:    110.90, r:     110.90
UM TTTSOLUTION  7:  36 32(sub) 97(all), aP(44, 0)    3.01    7.76    9.17 106.42  95.91  97.90 pr:    201.42, r:     201.42
Peak table: 500(sub) 1802(all)
Best cell:    44 indexed, Niggli aP(31, 0):     8.21    10.37    16.97    80.69    83.30    68.24 prim:   1320.44, red:    1320.44
UM TTTSOLUTION  1:  37 44(sub) 188(all), aP(31, 0)    8.21   10.37   16.97  80.69  83.30  68.24 pr:   1320.44, r:    1320.44
UM TTTSOLUTION  2:  38 32(sub) 164(all), aP(44, 0)    3.99   10.04   10.41  94.79  96.85  94.37 pr:    411.51, r:     411.51
UM TTTSOLUTION  3:  39 36(sub) 146(all), aP(31, 0)    9.89   10.26   10.28  60.82  62.83  86.61 pr:    792.19, r:     792.19
UM TTTSOLUTION  4:  40 38(sub) 143(all), aP(31, 0)    8.14   10.90   11.60  69.93  70.13  74.59 pr:    896.59, r:     896.59
UM TTTSOLUTION  5:  41 35(sub) 132(all), aP(31, 0)   10.43   10.54   17.12  83.10  88.62  65.14 pr:   1696.36, r:    1696.36
UM TTTSOLUTION  6:  42 35(sub) 114(all), aP(31, 0)    3.11    5.06    7.56  73.94  84.43  75.89 pr:    110.90, r:     110.90
UM TTTSOLUTION  7:  43 32(sub) 97(all), aP(44, 0)    3.01    7.76    9.17 106.42  95.91  97.90 pr:    201.42, r:     201.42
Peak table: 500(sub) 1802(all)
Best cell:    44 indexed, Niggli aP(31, 0):     8.21    10.37    16.97    80.69    83.30    68.24 prim:   1320.44, red:    1320.44
UM TTTSOLUTION  1:  44 44(sub) 188(all), aP(31, 0)    8.21   10.37   16.97  80.69  83.30  68.24 pr:   1320.44, r:    1320.44
UM TTTSOLUTION  2:  45 32(sub) 164(all), aP(44, 0)    3.99   10.04   10.41  94.79  96.85  94.37 pr:    411.51, r:     411.51
UM TTTSOLUTION  3:  46 36(sub) 146(all), aP(31, 0)    9.89   10.26   10.28  60.82  62.83  86.61 pr:    792.19, r:     792.19
UM TTTSOLUTION  4:  47 38(sub) 143(all), aP(31, 0)    8.14   10.90   11.60  69.93  70.13  74.59 pr:    896.59, r:     896.59
UM TTTSOLUTION  5:  48 35(sub) 132(all), aP(31, 0)   10.43   10.54   17.12  83.10  88.62  65.14 pr:   1696.36, r:    1696.36
UM TTTSOLUTION  6:  49 39(sub) 114(all), aP(31, 0)    2.99    5.00    7.59  72.28  86.59  73.51 pr:    103.74, r:     103.74
UM TTTSOLUTION  7:  50 37(sub) 107(all), aP(44, 0)    4.76    5.87    7.73  98.46 104.60 104.72 pr:    197.14, r:     197.14
Peak table: 500(sub) 1802(all)
Best cell:    44 indexed, Niggli aP(31, 0):     8.21    10.37    16.97    80.69    83.30    68.24 prim:   1320.44, red:    1320.44
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  51 44(sub) 188(all), aP(31, 0)    8.21   10.37   16.97  80.69  83.30  68.24 pr:   1320.44, r:    1320.44
UM TTTSOLUTION  2:  52 32(sub) 164(all), aP(44, 0)    3.99   10.04   10.41  94.79  96.85  94.37 pr:    411.51, r:     411.51
UM TTTSOLUTION  3:  53 36(sub) 146(all), aP(31, 0)    9.89   10.26   10.28  60.82  62.83  86.61 pr:    792.19, r:     792.19
UM TTTSOLUTION  4:  54 38(sub) 143(all), aP(31, 0)    8.14   10.90   11.60  69.93  70.13  74.59 pr:    896.59, r:     896.59
UM TTTSOLUTION  5:  55 35(sub) 132(all), aP(31, 0)   10.43   10.54   17.12  83.10  88.62  65.14 pr:   1696.36, r:    1696.36
UM TTTSOLUTION  6:  56 39(sub) 114(all), aP(31, 0)    2.99    5.00    7.59  72.28  86.59  73.51 pr:    103.74, r:     103.74
UM TTTSOLUTION  7:  57 37(sub) 107(all), aP(44, 0)    4.76    5.87    7.73  98.46 104.60 104.72 pr:    197.14, r:     197.14
Peak table: 500(sub) 1802(all)
Best cell:    44 indexed, Niggli aP(31, 0):     8.21    10.37    16.97    80.69    83.30    68.24 prim:   1320.44, red:    1320.44
UM TTTSOLUTION  1:  58 44(sub) 188(all), aP(31, 0)    8.21   10.37   16.97  80.69  83.30  68.24 pr:   1320.44, r:    1320.44
UM TTTSOLUTION  2:  59 36(sub) 146(all), aP(31, 0)    9.89   10.26   10.28  60.82  62.83  86.61 pr:    792.19, r:     792.19
UM TTTSOLUTION  3:  60 38(sub) 143(all), aP(31, 0)    8.14   10.90   11.60  69.93  70.13  74.59 pr:    896.59, r:     896.59
UM TTTSOLUTION  4:  61 35(sub) 132(all), aP(31, 0)   10.43   10.54   17.12  83.10  88.62  65.14 pr:   1696.36, r:    1696.36
UM TTTSOLUTION  5:  62 32(sub) 123(all), aP(31, 0)    3.28   10.29   14.91  80.84  86.63  84.35 pr:    493.87, r:     493.87
UM TTTSOLUTION  6:  63 39(sub) 114(all), aP(31, 0)    2.99    5.00    7.59  72.28  86.59  73.51 pr:    103.74, r:     103.74
UM TTTSOLUTION  7:  64 37(sub) 107(all), aP(44, 0)    4.76    5.87    7.73  98.46 104.60 104.72 pr:    197.14, r:     197.14
Peak table: 500(sub) 1802(all)
Best cell:    44 indexed, Niggli aP(31, 0):     8.21    10.37    16.97    80.69    83.30    68.24 prim:   1320.44, red:    1320.44
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  65 94(sub) 444(all), aP(31, 0)    6.55   10.51   15.55  72.75  79.58  74.97 pr:    981.97, r:     981.97
UM TTTSOLUTION  2:  66 92(sub) 447(all), aP(31, 0)    6.59   10.54   15.55  72.93  79.65  74.58 pr:    989.64, r:     989.64
Peak table: 500(sub) 1802(all)
Best cell:    94 indexed, Niggli aP(31, 0):     6.55    10.51    15.55    72.75    79.58    74.97 prim:    981.97, red:     981.97
UM TTTSOLUTION  1:  67 94(sub) 444(all), aP(31, 0)    6.55   10.51   15.55  72.75  79.58  74.97 pr:    981.97, r:     981.97
UM TTTSOLUTION  2:  68 92(sub) 447(all), aP(31, 0)    6.59   10.54   15.55  72.93  79.65  74.58 pr:    989.64, r:     989.64
Peak table: 500(sub) 1802(all)
Best cell:    94 indexed, Niggli aP(31, 0):     6.55    10.51    15.55    72.75    79.58    74.97 prim:    981.97, red:     981.97
UM TTTSOLUTION  1:  69 94(sub) 444(all), aP(31, 0)    6.55   10.51   15.55  72.75  79.58  74.97 pr:    981.97, r:     981.97
UM TTTSOLUTION  2:  70 92(sub) 447(all), aP(31, 0)    6.59   10.54   15.55  72.93  79.65  74.58 pr:    989.64, r:     989.64
Peak table: 500(sub) 1802(all)
Best cell:    94 indexed, Niggli aP(31, 0):     6.55    10.51    15.55    72.75    79.58    74.97 prim:    981.97, red:     981.97
UM TTTSOLUTION  1:  71 94(sub) 444(all), aP(31, 0)    6.55   10.51   15.55  72.75  79.58  74.97 pr:    981.97, r:     981.97
UM TTTSOLUTION  2:  72 92(sub) 447(all), aP(31, 0)    6.59   10.54   15.55  72.93  79.65  74.58 pr:    989.64, r:     989.64
Peak table: 500(sub) 1802(all)
Best cell:    94 indexed, Niggli aP(31, 0):     6.55    10.51    15.55    72.75    79.58    74.97 prim:    981.97, red:     981.97
Make subset: 0.00027
Make T-vectors: 0.07753
Make unit cell: 0.21202
UM TTT INFO: Volume check
Primitive unit cell refinement volume check
UB fit with 425 obs out of 1802 (total:1802,skipped:0) (23.58%)
   UB - matrix:
       0.000640    0.000579   -0.001698   (  0.000002    0.000003    0.000001 )
      -0.003529   -0.000478   -0.000053   (  0.000003    0.000004    0.000001 )
      -0.001755    0.002449   -0.000076   (  0.000001    0.000001    0.000000 )
   M - matrix:
       0.000016   -0.000002   -0.000001   (  0.000000    0.000000    0.000000 )
      -0.000002    0.000007   -0.000001   (  0.000000    0.000000    0.000000 )
      -0.000001   -0.000001    0.000003   (  0.000000    0.000000    0.000000 )
    unit cell:
       6.579(6) 10.536(6) 15.557(11)       
      72.92(6)  79.76(8)  74.84(7)   
      V = 989(1) 
UB fit with 425 obs out of 1802 (total:1802,skipped:0) (23.58%)
   UB - matrix:
       0.000642    0.000582   -0.001695   (  0.000001    0.000001    0.000001 )
      -0.003506   -0.000477   -0.000064   (  0.000003    0.000002    0.000002 )
      -0.001764    0.002443   -0.000072   (  0.000002    0.000001    0.000001 )
   M - matrix:
       0.000016   -0.000002   -0.000001   (  0.000000    0.000000    0.000000 )
      -0.000002    0.000007   -0.000001   (  0.000000    0.000000    0.000000 )
      -0.000001   -0.000001    0.000003   (  0.000000    0.000000    0.000000 )
    unit cell:
       6.579(6) 10.536(6) 15.557(11)       
      72.92(6)  79.76(8)  74.84(7)   
      V = 989(1) 
UB fit with 444 obs out of 1802 (total:1802,skipped:0) (24.64%)
   UB - matrix:
       0.000644    0.000582   -0.001695   (  0.000001    0.000001    0.000001 )
      -0.003507   -0.000476   -0.000064   (  0.000003    0.000002    0.000002 )
      -0.001763    0.002442   -0.000071   (  0.000002    0.000001    0.000001 )
   M - matrix:
       0.000016   -0.000002   -0.000001   (  0.000000    0.000000    0.000000 )
      -0.000002    0.000007   -0.000001   (  0.000000    0.000000    0.000000 )
      -0.000001   -0.000001    0.000003   (  0.000000    0.000000    0.000000 )
    unit cell:
       6.579(6) 10.541(6) 15.563(11)       
      72.90(6)  79.72(8)  74.82(6)   
      V = 990(1) 
UM TTT INFO: No smaller volume found
Primitive unit cell refinement
UB fit with 425 obs out of 1802 (total:1802,skipped:0) (23.58%)
   UB - matrix:
       0.000642    0.000582   -0.001695   (  0.000001    0.000001    0.000001 )
      -0.003506   -0.000477   -0.000064   (  0.000003    0.000002    0.000002 )
      -0.001764    0.002443   -0.000072   (  0.000002    0.000001    0.000001 )
   M - matrix:
       0.000016   -0.000002   -0.000001   (  0.000000    0.000000    0.000000 )
      -0.000002    0.000007   -0.000001   (  0.000000    0.000000    0.000000 )
      -0.000001   -0.000001    0.000003   (  0.000000    0.000000    0.000000 )
    unit cell:
       6.579(6) 10.536(6) 15.557(11)       
      72.92(6)  79.76(8)  74.84(7)   
      V = 989(1) 
   UB - matrix:
       0.000644    0.000582   -0.001695   (  0.000001    0.000001    0.000001 )
      -0.003507   -0.000476   -0.000064   (  0.000003    0.000002    0.000002 )
      -0.001763    0.002442   -0.000071   (  0.000002    0.000001    0.000001 )
   M - matrix:
       0.000016   -0.000002   -0.000001   (  0.000000    0.000000    0.000000 )
      -0.000002    0.000007   -0.000001   (  0.000000    0.000000    0.000000 )
      -0.000001   -0.000001    0.000003   (  0.000000    0.000000    0.000000 )
UB fit with 446 obs out of 1802 (total:1802,skipped:0) (24.75%)
    unit cell:
       6.579(6) 10.541(6) 15.563(11)       
      72.90(6)  79.72(8)  74.82(6)   
      V = 990(1) 
um TTT end at 0.510746 seconds
1752 peak differences on 465 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 1726737809!
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) 1752(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 500(sub) 1752(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 500(sub) 1752(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 500(sub) 1752(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 1752(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 1752(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 1752(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 1752(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 1752(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 1752(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 1752(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 1752(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 1752(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 1752(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 1752(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 1752(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 1752(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:   1 11(sub) 42(all), aP(44, 0)    2.47    2.77    3.20 104.90 111.19  92.22 pr:     19.49, r:      19.49
UM TTTSOLUTION  2:   2 12(sub) 37(all), aP(44, 0)    2.08    2.71    3.26  96.10 107.56 108.26 pr:     16.22, r:      16.22
Peak table: 500(sub) 1752(all)
Best cell:    11 indexed, Niggli aP(44, 0):     2.47     2.77     3.20   104.90   111.19    92.22 prim:     19.49, red:      19.49
UM TTTSOLUTION  1:   3 11(sub) 42(all), aP(44, 0)    2.47    2.77    3.20 104.90 111.19  92.22 pr:     19.49, r:      19.49
UM TTTSOLUTION  2:   4 12(sub) 37(all), aP(44, 0)    2.08    2.71    3.26  96.10 107.56 108.26 pr:     16.22, r:      16.22
Peak table: 500(sub) 1752(all)
Best cell:    11 indexed, Niggli aP(44, 0):     2.47     2.77     3.20   104.90   111.19    92.22 prim:     19.49, red:      19.49
UM TTTSOLUTION  1:   5 11(sub) 42(all), aP(44, 0)    2.47    2.77    3.20 104.90 111.19  92.22 pr:     19.49, r:      19.49
UM TTTSOLUTION  2:   6 12(sub) 37(all), aP(44, 0)    2.08    2.71    3.26  96.10 107.56 108.26 pr:     16.22, r:      16.22
Peak table: 500(sub) 1752(all)
Best cell:    11 indexed, Niggli aP(44, 0):     2.47     2.77     3.20   104.90   111.19    92.22 prim:     19.49, red:      19.49
UM TTTSOLUTION  1:   7 11(sub) 42(all), aP(44, 0)    2.47    2.77    3.20 104.90 111.19  92.22 pr:     19.49, r:      19.49
UM TTTSOLUTION  2:   8 12(sub) 37(all), aP(44, 0)    2.08    2.71    3.26  96.10 107.56 108.26 pr:     16.22, r:      16.22
Peak table: 500(sub) 1752(all)
Best cell:    11 indexed, Niggli aP(44, 0):     2.47     2.77     3.20   104.90   111.19    92.22 prim:     19.49, red:      19.49
Make subset: 0.00070
Make T-vectors: 0.30997
Make unit cell: 0.11965
UM TTT INFO: Volume check
Primitive unit cell refinement volume check
UB fit with 36 obs out of 1752 (total:1752,skipped:0) (2.05%)
   UB - matrix:
       0.003851    0.000395   -0.006191   (  0.000001    0.000001    0.000001 )
       0.010260    0.000269    0.005658   (  0.000003    0.000002    0.000002 )
      -0.001160   -0.009470   -0.002661   (  0.000002    0.000001    0.000001 )
   M - matrix:
       0.000126    0.000013    0.000036   (  0.000004    0.000002    0.000002 )
       0.000013    0.000087    0.000023   (  0.000002    0.000001    0.000001 )
       0.000036    0.000023    0.000075   (  0.000002    0.000001    0.000002 )
    unit cell:
        2.41(3)   2.80(2)  3.22(4)       
      105(1)    111(1)    91.2(10) 
      V = 19.5(4) 
UB fit with 36 obs out of 1752 (total:1752,skipped:0) (2.05%)
   UB - matrix:
       0.003808    0.000334   -0.006240   (  0.000081    0.000041    0.000069 )
       0.010497    0.000185    0.005458   (  0.000172    0.000086    0.000145 )
      -0.001037   -0.009344   -0.002557   (  0.000151    0.000076    0.000127 )
   M - matrix:
       0.000126    0.000013    0.000036   (  0.000004    0.000002    0.000002 )
       0.000013    0.000087    0.000023   (  0.000002    0.000001    0.000001 )
       0.000036    0.000023    0.000075   (  0.000002    0.000001    0.000002 )
    unit cell:
        2.41(3)   2.80(2)  3.22(4)       
      105(1)    111(1)    91.2(10) 
      V = 19.5(4) 
UB fit with 42 obs out of 1752 (total:1752,skipped:0) (2.40%)
   UB - matrix:
       0.003783    0.000298   -0.006304   (  0.000068    0.000039    0.000065 )
       0.010428    0.000140    0.005386   (  0.000131    0.000075    0.000126 )
      -0.000847   -0.009293   -0.002560   (  0.000121    0.000069    0.000116 )
   M - matrix:
       0.000124    0.000010    0.000034   (  0.000003    0.000001    0.000002 )
       0.000010    0.000086    0.000023   (  0.000001    0.000001    0.000001 )
       0.000034    0.000023    0.000075   (  0.000002    0.000001    0.000002 )
    unit cell:
        2.42(3)   2.81(2)  3.21(3)       
      105.3(10) 110(1)    90.1(8)  
      V = 19.7(3) 
UM TTT INFO: No smaller volume found
Primitive unit cell refinement
UB fit with 36 obs out of 1752 (total:1752,skipped:0) (2.05%)
   UB - matrix:
       0.003808    0.000334   -0.006240   (  0.000081    0.000041    0.000069 )
       0.010497    0.000185    0.005458   (  0.000172    0.000086    0.000145 )
      -0.001037   -0.009344   -0.002557   (  0.000151    0.000076    0.000127 )
   M - matrix:
       0.000126    0.000013    0.000036   (  0.000004    0.000002    0.000002 )
       0.000013    0.000087    0.000023   (  0.000002    0.000001    0.000001 )
       0.000036    0.000023    0.000075   (  0.000002    0.000001    0.000002 )
    unit cell:
        2.41(3)   2.80(2)  3.22(4)       
      105(1)    111(1)    91.2(10) 
      V = 19.5(4) 
   UB - matrix:
       0.003783    0.000298   -0.006304   (  0.000068    0.000039    0.000065 )
       0.010428    0.000140    0.005386   (  0.000131    0.000075    0.000126 )
      -0.000847   -0.009293   -0.002560   (  0.000121    0.000069    0.000116 )
   M - matrix:
       0.000124    0.000010    0.000034   (  0.000003    0.000001    0.000002 )
       0.000010    0.000086    0.000023   (  0.000001    0.000001    0.000001 )
       0.000034    0.000023    0.000075   (  0.000002    0.000001    0.000002 )
UB fit with 44 obs out of 1752 (total:1752,skipped:0) (2.51%)
    unit cell:
        2.42(3)   2.81(2)  3.21(3)       
      105.3(10) 110(1)    90.1(8)  
      V = 19.7(3) 

FINDCENTERHKLSHIFT INFO: starting x, y: 388.48, 193.31; start indexation (full peak table): 3.3%
FINDCENTERHKLSHIFT INFO: iteration 1/4, starting indexation (subset): 3.5%
FINDCENTERHKLSHIFT INFO: UB matrix indexation and refinement (delta peak table): 2.9%
 New detector origin: x=342.900 y=241.535 (5.8% indexed)
 New detector origin: x=362.246 y=198.913 (7.0% indexed)
 New detector origin: x=345.033 y=181.740 (7.4% indexed)
FINDCENTERHKLSHIFT INFO: indexation on full set 3.3%; starting indexation 3.3%
FINDCENTERHKLSHIFT INFO: final x, y: 388.48, 193.31

   UB - matrix:
       0.004135   -0.000019   -0.006597   (  0.000068    0.000049    0.000070 )
       0.009026   -0.000350    0.004627   (  0.000127    0.000091    0.000131 )
      -0.000933   -0.009085   -0.002356   (  0.000125    0.000090    0.000129 )
   M - matrix:
       0.000099    0.000005    0.000017   (  0.000002    0.000001    0.000001 )
       0.000005    0.000083    0.000020   (  0.000001    0.000002    0.000001 )
       0.000017    0.000020    0.000070   (  0.000001    0.000001    0.000002 )
UB fit with 68 obs out of 1802 (total:1802,skipped:0) (3.77%)
    unit cell:
        2.57(3)   2.86(3)  3.16(3)       
      105(1)    101(1)    90.4(9)  
      V = 22.0(4) 
1752 peak differences on 465 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 1726737811!
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) 1752(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 500(sub) 1752(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 500(sub) 1752(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 500(sub) 1752(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 1752(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 1752(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 1752(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 1752(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 1752(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 1752(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 1752(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:   1 9(sub) 28(all), mI(43, 2)    2.35  156.86    2.92  89.93  99.61  89.61 pr:    530.08, r:    1060.16
Peak table: 500(sub) 1752(all)
Best cell:     9 indexed, Niggli mI(43, 2):     2.35   156.86     2.92    89.93    99.61    89.61 prim:    530.08, red:    1060.16
UM TTTSOLUTION  1:   2 9(sub) 28(all), mI(43, 2)    2.35  156.86    2.92  89.93  99.61  89.61 pr:    530.08, r:    1060.16
Peak table: 500(sub) 1752(all)
Best cell:     9 indexed, Niggli mI(43, 2):     2.35   156.86     2.92    89.93    99.61    89.61 prim:    530.08, red:    1060.16
UM TTTSOLUTION  1:   3 9(sub) 28(all), mI(43, 2)    2.35  156.86    2.92  89.93  99.61  89.61 pr:    530.08, r:    1060.16
Peak table: 500(sub) 1752(all)
Best cell:     9 indexed, Niggli mI(43, 2):     2.35   156.86     2.92    89.93    99.61    89.61 prim:    530.08, red:    1060.16
UM TTTSOLUTION  1:   4 9(sub) 28(all), mI(43, 2)    2.35  156.86    2.92  89.93  99.61  89.61 pr:    530.08, r:    1060.16
Peak table: 500(sub) 1752(all)
Best cell:     9 indexed, Niggli mI(43, 2):     2.35   156.86     2.92    89.93    99.61    89.61 prim:    530.08, red:    1060.16
Make subset: 0.00046
Make T-vectors: 0.24625
Make unit cell: 0.08133
UM TTT INFO: Volume check
Primitive unit cell refinement volume check
UB fit with 26 obs out of 1752 (total:1752,skipped:0) (1.48%)
   UB - matrix:
       0.001953    0.008233   -0.000102   (  0.000068    0.000049    0.000070 )
      -0.010457   -0.000524   -0.000078   (  0.000127    0.000091    0.000131 )
      -0.002006    0.002870    0.000293   (  0.000125    0.000090    0.000129 )
   M - matrix:
       0.000120    0.000018    0.000000   (  0.000003    0.000003    0.000000 )
       0.000018    0.000077    0.000000   (  0.000003    0.000003    0.000000 )
       0.000000    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
    unit cell:
       2.33(3)  2.91(5)  78.5(6)       
      92(1)    91(1)    100(2)   
      V = 522(13) 
UB fit with 26 obs out of 1752 (total:1752,skipped:0) (1.48%)
   UB - matrix:
       0.002190    0.008281   -0.000096   (  0.000105    0.000181    0.000004 )
      -0.010561   -0.000478   -0.000082   (  0.000134    0.000231    0.000006 )
      -0.001942    0.002906    0.000294   (  0.000033    0.000057    0.000001 )
   M - matrix:
       0.000120    0.000018    0.000000   (  0.000003    0.000003    0.000000 )
       0.000018    0.000077    0.000000   (  0.000003    0.000003    0.000000 )
       0.000000    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
    unit cell:
       2.33(3)  2.91(5)  78.5(6)       
      92(1)    91(1)    100(2)   
      V = 522(13) 
UB fit with 29 obs out of 1752 (total:1752,skipped:0) (1.66%)
   UB - matrix:
       0.002169    0.008168   -0.000093   (  0.000096    0.000147    0.000003 )
      -0.010640   -0.000466   -0.000086   (  0.000122    0.000186    0.000004 )
      -0.001973    0.002867    0.000294   (  0.000038    0.000058    0.000001 )
   M - matrix:
       0.000122    0.000017    0.000000   (  0.000003    0.000002    0.000000 )
       0.000017    0.000075    0.000000   (  0.000002    0.000002    0.000000 )
       0.000000    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
    unit cell:
       2.31(3)  2.94(4)  78.5(5)       
      92.3(8)  91.7(9)  100(1)   
      V = 525(11) 
Primitive unit cell refinement
UB fit with 26 obs out of 1752 (total:1752,skipped:0) (1.48%)
   UB - matrix:
       0.002190    0.008281   -0.000096   (  0.000105    0.000181    0.000004 )
      -0.010561   -0.000478   -0.000082   (  0.000134    0.000231    0.000006 )
      -0.001942    0.002906    0.000294   (  0.000033    0.000057    0.000001 )
   M - matrix:
       0.000120    0.000018    0.000000   (  0.000003    0.000003    0.000000 )
       0.000018    0.000077    0.000000   (  0.000003    0.000003    0.000000 )
       0.000000    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
    unit cell:
       2.33(3)  2.91(5)  78.5(6)       
      92(1)    91(1)    100(2)   
      V = 522(13) 
L.-M. par. unrealistic high...
   No constraint
   UB - matrix:
       0.002229    0.000045    0.008109   (  0.000105    0.000002    0.000159 )
      -0.010888    0.000040   -0.000437   (  0.000116    0.000002    0.000177 )
      -0.002195   -0.000149    0.002510   (  0.000039    0.000001    0.000060 )
   M - matrix:
       0.000128   -0.000000    0.000017   (  0.000003    0.000000    0.000002 )
      -0.000000    0.000000   -0.000000   (  0.000000    0.000000    0.000000 )
       0.000017   -0.000000    0.000072   (  0.000002    0.000000    0.000003 )
   Constraint
   UB - matrix:
       0.002229    0.000045    0.008109   (  0.000105    0.000002    0.000159 )
      -0.010888    0.000040   -0.000437   (  0.000116    0.000002    0.000177 )
      -0.002195   -0.000149    0.002510   (  0.000039    0.000001    0.000060 )
   M - matrix:
       0.000121   -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 39 obs out of 1752 (total:1752,skipped:0) (2.23%)
    unit cell:
       2.25(2) 157(1)  3.00(5)       
      88.8(9)  100(1) 90.0(8)  
      V = 1043(20) 
    unit cell:
       3.3144(5)  11.57(5) 27.19(4)         
      90.00090(4) 91.02(4) 89.9492(5) 
      V = 1043(5) 
   No constraint
   UB - matrix:
       0.002135    0.000039    0.007921   (  0.000204    0.000003    0.000209 )
      -0.010732    0.000042   -0.000299   (  0.000252    0.000003    0.000258 )
      -0.002181   -0.000150    0.002483   (  0.000062    0.000001    0.000063 )
   M - matrix:
       0.000124   -0.000000    0.000015   (  0.000005    0.000000    0.000003 )
      -0.000000    0.000000   -0.000000   (  0.000000    0.000000    0.000000 )
       0.000015   -0.000000    0.000069   (  0.000003    0.000000    0.000003 )
   Constraint
   UB - matrix:
       0.002135    0.000039    0.007921   (  0.000204    0.000003    0.000209 )
      -0.010732    0.000042   -0.000299   (  0.000252    0.000003    0.000258 )
      -0.002181   -0.000150    0.002483   (  0.000062    0.000001    0.000063 )
   M - matrix:
       0.000129   -0.000000    0.000017   (  0.000020    0.000000    0.000000 )
      -0.000000    0.000000   -0.000000   (  0.000000    0.000000    0.000000 )
       0.000017   -0.000000    0.000072   (  0.000000    0.000000    0.000013 )
UB fit with 37 obs out of 1802 (total:1802,skipped:0) (2.05%)
    unit cell:
       2.28(5) 157(1)  3.06(7)       
      87(1)     99(2) 89(1)    
      V = 1080(30) 
    unit cell:
       2.28(19) 158.8(3)  3.0(3)         
      88.7(3)   100(3)   90.13(12) 
      V = 1080(130) 
1752 peak differences on 465 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 1726737813!
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) 1752(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 500(sub) 1752(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 500(sub) 1752(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 500(sub) 1752(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 1752(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 1752(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 1752(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 1752(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 1752(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 1752(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 1752(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 1752(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 1752(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 1752(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 1752(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:   1 12(sub) 64(all), mC(28, 2)    2.28  150.25    2.97  89.79 106.99  89.49 pr:    487.49, r:     974.99
UM TTTSOLUTION  2:   2 11(sub) 37(all), aP(44, 0)    6.67    9.82   31.47  90.94  94.56 108.17 pr:   1951.63, r:    1951.63
Peak table: 500(sub) 1752(all)
Best cell:    12 indexed, Niggli mC(28, 2):     2.28   150.25     2.97    89.79   106.99    89.49 prim:    487.49, red:     974.99
UM TTTSOLUTION  1:   3 11(sub) 63(all), aP(31, 0)    2.04    2.53   16.13  88.54  87.89  72.05 pr:     78.92, r:      78.92
UM TTTSOLUTION  2:   4 12(sub) 64(all), mC(28, 2)    2.28  150.25    2.97  89.79 106.99  89.49 pr:    487.49, r:     974.99
UM TTTSOLUTION  3:   5 10(sub) 46(all), aP(44, 0)    2.46    3.12   16.00  94.98  92.11 101.23 pr:    119.92, r:     119.92
UM TTTSOLUTION  4:   6 10(sub) 38(all), oF(16, 5)    3.03    3.76   14.20  90.47  90.68  89.47 pr:     40.53, r:     162.12
UM TTTSOLUTION  5:   7 11(sub) 37(all), aP(44, 0)    6.67    9.82   31.47  90.94  94.56 108.17 pr:   1951.63, r:    1951.63
UM TTTSOLUTION  6:   8 10(sub) 35(all), aP(44, 0)    3.12    3.39   17.10  94.54  91.31  95.75 pr:    179.35, r:     179.35
Peak table: 500(sub) 1752(all)
Best cell:    11 indexed, Niggli aP(31, 0):     2.04     2.53    16.13    88.54    87.89    72.05 prim:     78.92, red:      78.92
UM TTTSOLUTION  1:   9 11(sub) 63(all), aP(31, 0)    2.04    2.53   16.13  88.54  87.89  72.05 pr:     78.92, r:      78.92
UM TTTSOLUTION  2:  10 12(sub) 64(all), mC(28, 2)    2.28  150.25    2.97  89.79 106.99  89.49 pr:    487.49, r:     974.99
UM TTTSOLUTION  3:  11 10(sub) 46(all), aP(44, 0)    2.46    3.12   16.00  94.98  92.11 101.23 pr:    119.92, r:     119.92
UM TTTSOLUTION  4:  12 10(sub) 38(all), oF(16, 5)    3.03    3.76   14.20  90.47  90.68  89.47 pr:     40.53, r:     162.12
UM TTTSOLUTION  5:  13 11(sub) 37(all), aP(44, 0)    6.67    9.82   31.47  90.94  94.56 108.17 pr:   1951.63, r:    1951.63
UM TTTSOLUTION  6:  14 10(sub) 35(all), aP(44, 0)    3.12    3.39   17.10  94.54  91.31  95.75 pr:    179.35, r:     179.35
Peak table: 500(sub) 1752(all)
Best cell:    11 indexed, Niggli aP(31, 0):     2.04     2.53    16.13    88.54    87.89    72.05 prim:     78.92, red:      78.92
UM TTTSOLUTION  1:  15 11(sub) 63(all), aP(31, 0)    2.04    2.53   16.13  88.54  87.89  72.05 pr:     78.92, r:      78.92
UM TTTSOLUTION  2:  16 12(sub) 64(all), mC(28, 2)    2.28  150.25    2.97  89.79 106.99  89.49 pr:    487.49, r:     974.99
UM TTTSOLUTION  3:  17 10(sub) 46(all), aP(44, 0)    2.46    3.12   16.00  94.98  92.11 101.23 pr:    119.92, r:     119.92
UM TTTSOLUTION  4:  18 10(sub) 38(all), oF(16, 5)    3.03    3.76   14.20  90.47  90.68  89.47 pr:     40.53, r:     162.12
UM TTTSOLUTION  5:  19 11(sub) 37(all), aP(44, 0)    6.67    9.82   31.47  90.94  94.56 108.17 pr:   1951.63, r:    1951.63
UM TTTSOLUTION  6:  20 10(sub) 35(all), aP(44, 0)    3.12    3.39   17.10  94.54  91.31  95.75 pr:    179.35, r:     179.35
Peak table: 500(sub) 1752(all)
Best cell:    11 indexed, Niggli aP(31, 0):     2.04     2.53    16.13    88.54    87.89    72.05 prim:     78.92, red:      78.92
UM TTTSOLUTION  1:  21 11(sub) 63(all), aP(31, 0)    2.04    2.53   16.13  88.54  87.89  72.05 pr:     78.92, r:      78.92
UM TTTSOLUTION  2:  22 12(sub) 64(all), mC(28, 2)    2.28  150.25    2.97  89.79 106.99  89.49 pr:    487.49, r:     974.99
UM TTTSOLUTION  3:  23 10(sub) 46(all), aP(44, 0)    2.46    3.12   16.00  94.98  92.11 101.23 pr:    119.92, r:     119.92
UM TTTSOLUTION  4:  24 10(sub) 38(all), oF(16, 5)    3.03    3.76   14.20  90.47  90.68  89.47 pr:     40.53, r:     162.12
UM TTTSOLUTION  5:  25 11(sub) 37(all), aP(44, 0)    6.67    9.82   31.47  90.94  94.56 108.17 pr:   1951.63, r:    1951.63
UM TTTSOLUTION  6:  26 10(sub) 35(all), aP(44, 0)    3.12    3.39   17.10  94.54  91.31  95.75 pr:    179.35, r:     179.35
Peak table: 500(sub) 1752(all)
Best cell:    11 indexed, Niggli aP(31, 0):     2.04     2.53    16.13    88.54    87.89    72.05 prim:     78.92, red:      78.92
Make subset: 0.00063
Make T-vectors: 0.34828
Make unit cell: 0.14324
UM TTT INFO: Volume check
Primitive unit cell refinement volume check
UB fit with 52 obs out of 1752 (total:1752,skipped:0) (2.97%)
   UB - matrix:
      -0.012804    0.004669    0.000094   (  0.000204    0.000003    0.000209 )
      -0.001952   -0.009341    0.000034   (  0.000252    0.000003    0.000258 )
       0.000419   -0.000232    0.001554   (  0.000062    0.000001    0.000063 )
   M - matrix:
       0.000157   -0.000035    0.000000   (  0.000006    0.000004    0.000000 )
      -0.000035    0.000107   -0.000000   (  0.000004    0.000004    0.000000 )
       0.000000   -0.000000    0.000002   (  0.000000    0.000000    0.000000 )
    unit cell:
       2.08(4)  2.52(5) 16.16(2)       
      88.8(5)  90.0(4)  74(2)    
      V = 81(2) 
UB fit with 52 obs out of 1752 (total:1752,skipped:0) (2.97%)
   UB - matrix:
      -0.012373    0.004362    0.000033   (  0.000256    0.000157    0.000011 )
      -0.002032   -0.009389    0.000019   (  0.000294    0.000180    0.000012 )
       0.000349   -0.000192    0.001554   (  0.000045    0.000028    0.000002 )
   M - matrix:
       0.000157   -0.000035    0.000000   (  0.000006    0.000004    0.000000 )
      -0.000035    0.000107   -0.000000   (  0.000004    0.000004    0.000000 )
       0.000000   -0.000000    0.000002   (  0.000000    0.000000    0.000000 )
    unit cell:
       2.08(4)  2.52(5) 16.16(2)       
      88.8(5)  90.0(4)  74(2)    
      V = 81(2) 
UB fit with 63 obs out of 1752 (total:1752,skipped:0) (3.60%)
   UB - matrix:
      -0.012010    0.004082    0.000013   (  0.000155    0.000082    0.000008 )
      -0.001951   -0.009350    0.000002   (  0.000186    0.000099    0.000010 )
       0.000341   -0.000176    0.001556   (  0.000027    0.000014    0.000001 )
   M - matrix:
       0.000148   -0.000031    0.000000   (  0.000004    0.000002    0.000000 )
      -0.000031    0.000104   -0.000000   (  0.000002    0.000002    0.000000 )
       0.000000   -0.000000    0.000002   (  0.000000    0.000000    0.000000 )
    unit cell:
       2.13(3)  2.54(3) 16.139(15)       
      89.4(4)  90.9(3)  76(1)      
      V = 85(1) 
UM TTT INFO: No smaller volume found
Primitive unit cell refinement
UB fit with 52 obs out of 1752 (total:1752,skipped:0) (2.97%)
   UB - matrix:
      -0.012373    0.004362    0.000033   (  0.000256    0.000157    0.000011 )
      -0.002032   -0.009389    0.000019   (  0.000294    0.000180    0.000012 )
       0.000349   -0.000192    0.001554   (  0.000045    0.000028    0.000002 )
   M - matrix:
       0.000157   -0.000035    0.000000   (  0.000006    0.000004    0.000000 )
      -0.000035    0.000107   -0.000000   (  0.000004    0.000004    0.000000 )
       0.000000   -0.000000    0.000002   (  0.000000    0.000000    0.000000 )
    unit cell:
       2.08(4)  2.52(5) 16.16(2)       
      88.8(5)  90.0(4)  74(2)    
      V = 81(2) 
   UB - matrix:
      -0.012010    0.004082    0.000013   (  0.000155    0.000082    0.000008 )
      -0.001951   -0.009350    0.000002   (  0.000186    0.000099    0.000010 )
       0.000341   -0.000176    0.001556   (  0.000027    0.000014    0.000001 )
   M - matrix:
       0.000148   -0.000031    0.000000   (  0.000004    0.000002    0.000000 )
      -0.000031    0.000104   -0.000000   (  0.000002    0.000002    0.000000 )
       0.000000   -0.000000    0.000002   (  0.000000    0.000000    0.000000 )
UB fit with 61 obs out of 1752 (total:1752,skipped:0) (3.48%)
    unit cell:
       2.13(3)  2.54(3) 16.139(15)       
      89.4(4)  90.9(3)  76(1)      
      V = 85(1) 
   UB - matrix:
      -0.012300    0.003996    0.000052   (  0.000364    0.000170    0.000012 )
      -0.002488   -0.008590    0.000056   (  0.000470    0.000220    0.000016 )
       0.000185   -0.000167    0.001550   (  0.000062    0.000029    0.000002 )
   M - matrix:
       0.000158   -0.000028   -0.000000   (  0.000009    0.000005    0.000000 )
      -0.000028    0.000090   -0.000001   (  0.000005    0.000004    0.000000 )
      -0.000000   -0.000001    0.000002   (  0.000000    0.000000    0.000000 )
UB fit with 59 obs out of 1802 (total:1802,skipped:0) (3.27%)
    unit cell:
       2.06(6)  2.73(8) 16.20(2)       
      87.5(6)  88.0(6)  76(2)    
      V = 88(3) 
UM TTT - Duisenberg-like algorithm lattice finding - Rigaku Oxford Diffraction 2004-2024 (version: 1.6)

UM TTT INFO: random number seed 1726737817!
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) 1802(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
UM TTTSOLUTION  1:   1 23(sub) 73(all), aP(31, 0)    3.66    3.99    6.35  79.56  74.12  85.19 pr:     87.55, r:      87.55
UM TTTSOLUTION  2:   2 22(sub) 67(all), aP(44, 0)    3.54    4.57    5.92  93.55 100.90  90.45 pr:     93.71, r:      93.71
UM TTTSOLUTION  3:   3 22(sub) 64(all), aP(31, 0)    3.49    4.00    5.49  70.72  81.91  82.87 pr:     71.48, r:      71.48
Peak table: 500(sub) 1802(all)
Best cell:    23 indexed, Niggli aP(31, 0):     3.66     3.99     6.35    79.56    74.12    85.19 prim:     87.55, red:      87.55
UM TTTSOLUTION  1:   4 23(sub) 73(all), aP(31, 0)    3.66    3.99    6.35  79.56  74.12  85.19 pr:     87.55, r:      87.55
UM TTTSOLUTION  2:   5 22(sub) 67(all), aP(44, 0)    3.54    4.57    5.92  93.55 100.90  90.45 pr:     93.71, r:      93.71
UM TTTSOLUTION  3:   6 22(sub) 64(all), aP(31, 0)    3.49    4.00    5.49  70.72  81.91  82.87 pr:     71.48, r:      71.48
Peak table: 500(sub) 1802(all)
Best cell:    23 indexed, Niggli aP(31, 0):     3.66     3.99     6.35    79.56    74.12    85.19 prim:     87.55, red:      87.55
UM TTTSOLUTION  1:   7 23(sub) 73(all), aP(31, 0)    3.66    3.99    6.35  79.56  74.12  85.19 pr:     87.55, r:      87.55
UM TTTSOLUTION  2:   8 22(sub) 67(all), aP(44, 0)    3.54    4.57    5.92  93.55 100.90  90.45 pr:     93.71, r:      93.71
UM TTTSOLUTION  3:   9 22(sub) 64(all), aP(31, 0)    3.49    4.00    5.49  70.72  81.91  82.87 pr:     71.48, r:      71.48
Peak table: 500(sub) 1802(all)
Best cell:    23 indexed, Niggli aP(31, 0):     3.66     3.99     6.35    79.56    74.12    85.19 prim:     87.55, red:      87.55
UM TTTSOLUTION  1:  10 23(sub) 73(all), aP(31, 0)    3.66    3.99    6.35  79.56  74.12  85.19 pr:     87.55, r:      87.55
UM TTTSOLUTION  2:  11 22(sub) 67(all), aP(44, 0)    3.54    4.57    5.92  93.55 100.90  90.45 pr:     93.71, r:      93.71
UM TTTSOLUTION  3:  12 22(sub) 64(all), aP(31, 0)    3.49    4.00    5.49  70.72  81.91  82.87 pr:     71.48, r:      71.48
Peak table: 500(sub) 1802(all)
Best cell:    23 indexed, Niggli aP(31, 0):     3.66     3.99     6.35    79.56    74.12    85.19 prim:     87.55, red:      87.55
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  13 23(sub) 73(all), aP(31, 0)    3.66    3.99    6.35  79.56  74.12  85.19 pr:     87.55, r:      87.55
UM TTTSOLUTION  2:  14 22(sub) 67(all), aP(44, 0)    3.54    4.57    5.92  93.55 100.90  90.45 pr:     93.71, r:      93.71
UM TTTSOLUTION  3:  15 22(sub) 64(all), aP(31, 0)    3.49    4.00    5.49  70.72  81.91  82.87 pr:     71.48, r:      71.48
Peak table: 500(sub) 1802(all)
Best cell:    23 indexed, Niggli aP(31, 0):     3.66     3.99     6.35    79.56    74.12    85.19 prim:     87.55, red:      87.55
UM TTTSOLUTION  1:  16 23(sub) 73(all), aP(31, 0)    3.66    3.99    6.35  79.56  74.12  85.19 pr:     87.55, r:      87.55
UM TTTSOLUTION  2:  17 22(sub) 67(all), aP(44, 0)    3.54    4.57    5.92  93.55 100.90  90.45 pr:     93.71, r:      93.71
UM TTTSOLUTION  3:  18 22(sub) 64(all), aP(31, 0)    3.49    4.00    5.49  70.72  81.91  82.87 pr:     71.48, r:      71.48
Peak table: 500(sub) 1802(all)
Best cell:    23 indexed, Niggli aP(31, 0):     3.66     3.99     6.35    79.56    74.12    85.19 prim:     87.55, red:      87.55
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  19 23(sub) 73(all), aP(31, 0)    3.66    3.99    6.35  79.56  74.12  85.19 pr:     87.55, r:      87.55
UM TTTSOLUTION  2:  20 22(sub) 67(all), aP(44, 0)    3.54    4.57    5.92  93.55 100.90  90.45 pr:     93.71, r:      93.71
UM TTTSOLUTION  3:  21 22(sub) 64(all), aP(31, 0)    3.49    4.00    5.49  70.72  81.91  82.87 pr:     71.48, r:      71.48
Peak table: 500(sub) 1802(all)
Best cell:    23 indexed, Niggli aP(31, 0):     3.66     3.99     6.35    79.56    74.12    85.19 prim:     87.55, red:      87.55
UM TTTSOLUTION  1:  22 23(sub) 73(all), aP(31, 0)    3.66    3.99    6.35  79.56  74.12  85.19 pr:     87.55, r:      87.55
UM TTTSOLUTION  2:  23 22(sub) 67(all), aP(44, 0)    3.54    4.57    5.92  93.55 100.90  90.45 pr:     93.71, r:      93.71
UM TTTSOLUTION  3:  24 22(sub) 64(all), aP(31, 0)    3.49    4.00    5.49  70.72  81.91  82.87 pr:     71.48, r:      71.48
Peak table: 500(sub) 1802(all)
Best cell:    23 indexed, Niggli aP(31, 0):     3.66     3.99     6.35    79.56    74.12    85.19 prim:     87.55, red:      87.55
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  25 23(sub) 73(all), aP(31, 0)    3.66    3.99    6.35  79.56  74.12  85.19 pr:     87.55, r:      87.55
UM TTTSOLUTION  2:  26 22(sub) 67(all), aP(44, 0)    3.54    4.57    5.92  93.55 100.90  90.45 pr:     93.71, r:      93.71
UM TTTSOLUTION  3:  27 22(sub) 64(all), aP(31, 0)    3.49    4.00    5.49  70.72  81.91  82.87 pr:     71.48, r:      71.48
Peak table: 500(sub) 1802(all)
Best cell:    23 indexed, Niggli aP(31, 0):     3.66     3.99     6.35    79.56    74.12    85.19 prim:     87.55, red:      87.55
UM TTTSOLUTION  1:  28 23(sub) 73(all), aP(31, 0)    3.66    3.99    6.35  79.56  74.12  85.19 pr:     87.55, r:      87.55
UM TTTSOLUTION  2:  29 22(sub) 67(all), aP(44, 0)    3.54    4.57    5.92  93.55 100.90  90.45 pr:     93.71, r:      93.71
UM TTTSOLUTION  3:  30 22(sub) 64(all), aP(31, 0)    3.49    4.00    5.49  70.72  81.91  82.87 pr:     71.48, r:      71.48
Peak table: 500(sub) 1802(all)
Best cell:    23 indexed, Niggli aP(31, 0):     3.66     3.99     6.35    79.56    74.12    85.19 prim:     87.55, red:      87.55
Make subset: 0.00023
Make T-vectors: 0.08057
Make unit cell: 0.07489
UM TTT INFO: Volume check
Primitive unit cell refinement volume check
UB fit with 69 obs out of 1802 (total:1802,skipped:0) (3.83%)
   UB - matrix:
       0.006164   -0.002411   -0.002149   (  0.000364    0.000170    0.000012 )
      -0.003508   -0.002562   -0.002176   (  0.000470    0.000220    0.000016 )
       0.000788    0.005350   -0.002835   (  0.000062    0.000029    0.000002 )
   M - matrix:
       0.000050   -0.000001   -0.000008   (  0.000001    0.000000    0.000000 )
      -0.000001    0.000040   -0.000005   (  0.000000    0.000000    0.000000 )
      -0.000008   -0.000005    0.000017   (  0.000000    0.000000    0.000000 )
    unit cell:
       3.67(3)  4.03(3)  6.36(4)       
      79.0(6)  74.3(6)  85.9(5)  
      V = 88.8(10) 
UB fit with 69 obs out of 1802 (total:1802,skipped:0) (3.83%)
   UB - matrix:
       0.006126   -0.002324   -0.002134   (  0.000060    0.000032    0.000020 )
      -0.003514   -0.002584   -0.002146   (  0.000054    0.000029    0.000018 )
       0.000789    0.005317   -0.002867   (  0.000069    0.000037    0.000022 )
   M - matrix:
       0.000050   -0.000001   -0.000008   (  0.000001    0.000000    0.000000 )
      -0.000001    0.000040   -0.000005   (  0.000000    0.000000    0.000000 )
      -0.000008   -0.000005    0.000017   (  0.000000    0.000000    0.000000 )
    unit cell:
       3.67(3)  4.03(3)  6.36(4)       
      79.0(6)  74.3(6)  85.9(5)  
      V = 88.8(10) 
UB fit with 73 obs out of 1802 (total:1802,skipped:0) (4.05%)
   UB - matrix:
       0.006164   -0.002334   -0.002110   (  0.000060    0.000035    0.000022 )
      -0.003493   -0.002573   -0.002150   (  0.000047    0.000028    0.000017 )
       0.000663    0.005291   -0.002862   (  0.000061    0.000036    0.000022 )
   M - matrix:
       0.000051   -0.000002   -0.000007   (  0.000001    0.000000    0.000000 )
      -0.000002    0.000040   -0.000005   (  0.000000    0.000000    0.000000 )
      -0.000007   -0.000005    0.000017   (  0.000000    0.000000    0.000000 )
    unit cell:
       3.66(2)  4.05(2)  6.36(4)       
      78.7(5)  74.8(6)  84.8(5)  
      V = 89.1(9) 
UM TTT INFO: No smaller volume found
Primitive unit cell refinement
UB fit with 69 obs out of 1802 (total:1802,skipped:0) (3.83%)
   UB - matrix:
       0.006126   -0.002324   -0.002134   (  0.000060    0.000032    0.000020 )
      -0.003514   -0.002584   -0.002146   (  0.000054    0.000029    0.000018 )
       0.000789    0.005317   -0.002867   (  0.000069    0.000037    0.000022 )
   M - matrix:
       0.000050   -0.000001   -0.000008   (  0.000001    0.000000    0.000000 )
      -0.000001    0.000040   -0.000005   (  0.000000    0.000000    0.000000 )
      -0.000008   -0.000005    0.000017   (  0.000000    0.000000    0.000000 )
    unit cell:
       3.67(3)  4.03(3)  6.36(4)       
      79.0(6)  74.3(6)  85.9(5)  
      V = 88.8(10) 
   UB - matrix:
       0.006164   -0.002334   -0.002110   (  0.000060    0.000035    0.000022 )
      -0.003493   -0.002573   -0.002150   (  0.000047    0.000028    0.000017 )
       0.000663    0.005291   -0.002862   (  0.000061    0.000036    0.000022 )
   M - matrix:
       0.000051   -0.000002   -0.000007   (  0.000001    0.000000    0.000000 )
      -0.000002    0.000040   -0.000005   (  0.000000    0.000000    0.000000 )
      -0.000007   -0.000005    0.000017   (  0.000000    0.000000    0.000000 )
UB fit with 72 obs out of 1802 (total:1802,skipped:0) (4.00%)
    unit cell:
       3.66(2)  4.05(2)  6.36(4)       
      78.7(5)  74.8(6)  84.8(5)  
      V = 89.1(9) 
um TTT end at 0.332034 seconds
UM TTT - Duisenberg-like algorithm lattice finding - Rigaku Oxford Diffraction 2004-2024 (version: 1.6)

UM TTT INFO: random number seed 1726737819!
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) 1802(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
UM TTTSOLUTION  1:   1 28(sub) 109(all), aP(31, 0)    3.51    4.81    7.46  72.59  88.15  78.32 pr:    117.88, r:     117.88
Peak table: 500(sub) 1802(all)
Best cell:    28 indexed, Niggli aP(31, 0):     3.51     4.81     7.46    72.59    88.15    78.32 prim:    117.88, red:     117.88
UM TTTSOLUTION  1:   2 28(sub) 109(all), aP(31, 0)    3.51    4.81    7.46  72.59  88.15  78.32 pr:    117.88, r:     117.88
UM TTTSOLUTION  2:   3 27(sub) 78(all), aP(44, 0)    3.77    6.10    7.53 106.55 102.00 105.16 pr:    152.56, r:     152.56
UM TTTSOLUTION  3:   4 20(sub) 70(all), aP(44, 0)    3.58    5.73    7.14 107.87  90.77 102.74 pr:    135.54, r:     135.54
Peak table: 500(sub) 1802(all)
Best cell:    28 indexed, Niggli aP(31, 0):     3.51     4.81     7.46    72.59    88.15    78.32 prim:    117.88, red:     117.88
UM TTTSOLUTION  1:   5 37(sub) 134(all), aP(44, 0)    7.90   13.68   15.93 102.16  92.62  99.54 pr:   1654.11, r:    1654.11
Peak table: 500(sub) 1802(all)
Best cell:    37 indexed, Niggli aP(44, 0):     7.90    13.68    15.93   102.16    92.62    99.54 prim:   1654.11, red:    1654.11
UM TTTSOLUTION  1:   6 99(sub) 455(all), aP(31, 0)   10.45   10.97   13.84  75.72  77.20  85.65 pr:   1499.22, r:    1499.22
Peak table: 500(sub) 1802(all)
Best cell:    99 indexed, Niggli aP(31, 0):    10.45    10.97    13.84    75.72    77.20    85.65 prim:   1499.22, red:    1499.22
UM TTTSOLUTION  1:   7 99(sub) 455(all), aP(31, 0)   10.45   10.97   13.84  75.72  77.20  85.65 pr:   1499.22, r:    1499.22
Peak table: 500(sub) 1802(all)
Best cell:    99 indexed, Niggli aP(31, 0):    10.45    10.97    13.84    75.72    77.20    85.65 prim:   1499.22, red:    1499.22
UM TTTSOLUTION  1:   8 99(sub) 455(all), aP(31, 0)   10.45   10.97   13.84  75.72  77.20  85.65 pr:   1499.22, r:    1499.22
Peak table: 500(sub) 1802(all)
Best cell:    99 indexed, Niggli aP(31, 0):    10.45    10.97    13.84    75.72    77.20    85.65 prim:   1499.22, red:    1499.22
UM TTTSOLUTION  1:   9 99(sub) 455(all), aP(31, 0)   10.45   10.97   13.84  75.72  77.20  85.65 pr:   1499.22, r:    1499.22
Peak table: 500(sub) 1802(all)
Best cell:    99 indexed, Niggli aP(31, 0):    10.45    10.97    13.84    75.72    77.20    85.65 prim:   1499.22, red:    1499.22
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  10 99(sub) 455(all), aP(31, 0)   10.45   10.97   13.84  75.72  77.20  85.65 pr:   1499.22, r:    1499.22
Peak table: 500(sub) 1802(all)
Best cell:    99 indexed, Niggli aP(31, 0):    10.45    10.97    13.84    75.72    77.20    85.65 prim:   1499.22, red:    1499.22
UM TTTSOLUTION  1:  11 99(sub) 455(all), aP(31, 0)   10.45   10.97   13.84  75.72  77.20  85.65 pr:   1499.22, r:    1499.22
Peak table: 500(sub) 1802(all)
Best cell:    99 indexed, Niggli aP(31, 0):    10.45    10.97    13.84    75.72    77.20    85.65 prim:   1499.22, red:    1499.22
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  12 94(sub) 453(all), aP(31, 0)    6.58   10.58   15.36  73.12  80.03  75.07 pr:    981.82, r:     981.82
UM TTTSOLUTION  2:  13 99(sub) 455(all), aP(31, 0)   10.45   10.97   13.84  75.72  77.20  85.65 pr:   1499.22, r:    1499.22
Peak table: 500(sub) 1802(all)
Best cell:    94 indexed, Niggli aP(31, 0):     6.58    10.58    15.36    73.12    80.03    75.07 prim:    981.82, red:     981.82
UM TTTSOLUTION  1:  14 94(sub) 453(all), aP(31, 0)    6.58   10.58   15.36  73.12  80.03  75.07 pr:    981.82, r:     981.82
UM TTTSOLUTION  2:  15 99(sub) 455(all), aP(31, 0)   10.45   10.97   13.84  75.72  77.20  85.65 pr:   1499.22, r:    1499.22
Peak table: 500(sub) 1802(all)
Best cell:    94 indexed, Niggli aP(31, 0):     6.58    10.58    15.36    73.12    80.03    75.07 prim:    981.82, red:     981.82
UM TTTSOLUTION  1:  16 94(sub) 453(all), aP(31, 0)    6.58   10.58   15.36  73.12  80.03  75.07 pr:    981.82, r:     981.82
UM TTTSOLUTION  2:  17 99(sub) 455(all), aP(31, 0)   10.45   10.97   13.84  75.72  77.20  85.65 pr:   1499.22, r:    1499.22
Peak table: 500(sub) 1802(all)
Best cell:    94 indexed, Niggli aP(31, 0):     6.58    10.58    15.36    73.12    80.03    75.07 prim:    981.82, red:     981.82
UM TTTSOLUTION  1:  18 94(sub) 453(all), aP(31, 0)    6.58   10.58   15.36  73.12  80.03  75.07 pr:    981.82, r:     981.82
UM TTTSOLUTION  2:  19 99(sub) 455(all), aP(31, 0)   10.45   10.97   13.84  75.72  77.20  85.65 pr:   1499.22, r:    1499.22
Peak table: 500(sub) 1802(all)
Best cell:    94 indexed, Niggli aP(31, 0):     6.58    10.58    15.36    73.12    80.03    75.07 prim:    981.82, red:     981.82
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  20 104(sub) 451(all), aP(31, 0)    6.55   10.66   15.38  73.99  80.65  74.79 pr:    991.50, r:     991.50
UM TTTSOLUTION  2:  21 99(sub) 455(all), aP(31, 0)   10.45   10.97   13.84  75.72  77.20  85.65 pr:   1499.22, r:    1499.22
Peak table: 500(sub) 1802(all)
Best cell:   104 indexed, Niggli aP(31, 0):     6.55    10.66    15.38    73.99    80.65    74.79 prim:    991.50, red:     991.50
UM TTTSOLUTION  1:  22 104(sub) 451(all), aP(31, 0)    6.55   10.66   15.38  73.99  80.65  74.79 pr:    991.50, r:     991.50
UM TTTSOLUTION  2:  23 99(sub) 455(all), aP(31, 0)   10.45   10.97   13.84  75.72  77.20  85.65 pr:   1499.22, r:    1499.22
Peak table: 500(sub) 1802(all)
Best cell:   104 indexed, Niggli aP(31, 0):     6.55    10.66    15.38    73.99    80.65    74.79 prim:    991.50, red:     991.50
UM TTTSOLUTION  1:  24 104(sub) 451(all), aP(31, 0)    6.55   10.66   15.38  73.99  80.65  74.79 pr:    991.50, r:     991.50
UM TTTSOLUTION  2:  25 99(sub) 455(all), aP(31, 0)   10.45   10.97   13.84  75.72  77.20  85.65 pr:   1499.22, r:    1499.22
Peak table: 500(sub) 1802(all)
Best cell:   104 indexed, Niggli aP(31, 0):     6.55    10.66    15.38    73.99    80.65    74.79 prim:    991.50, red:     991.50
UM TTTSOLUTION  1:  26 104(sub) 451(all), aP(31, 0)    6.55   10.66   15.38  73.99  80.65  74.79 pr:    991.50, r:     991.50
UM TTTSOLUTION  2:  27 99(sub) 455(all), aP(31, 0)   10.45   10.97   13.84  75.72  77.20  85.65 pr:   1499.22, r:    1499.22
Peak table: 500(sub) 1802(all)
Best cell:   104 indexed, Niggli aP(31, 0):     6.55    10.66    15.38    73.99    80.65    74.79 prim:    991.50, red:     991.50
Make subset: 0.00025
Make T-vectors: 0.12242
Make unit cell: 0.18602
UM TTT INFO: Volume check
Primitive unit cell refinement volume check
UB fit with 433 obs out of 1802 (total:1802,skipped:0) (24.03%)
   UB - matrix:
      -0.000637    0.002237   -0.001127   (  0.000060    0.000035    0.000022 )
       0.003525    0.000305    0.000236   (  0.000047    0.000028    0.000017 )
       0.001758   -0.001112   -0.001258   (  0.000061    0.000036    0.000022 )
   M - matrix:
       0.000016   -0.000002   -0.000001   (  0.000000    0.000000    0.000000 )
      -0.000002    0.000006   -0.000001   (  0.000000    0.000000    0.000000 )
      -0.000001   -0.000001    0.000003   (  0.000000    0.000000    0.000000 )
    unit cell:
       6.580(6) 10.622(8) 15.422(11)       
      73.42(6)  79.71(8)  74.87(8)   
      V = 991(1) 
UB fit with 433 obs out of 1802 (total:1802,skipped:0) (24.03%)
   UB - matrix:
      -0.000639    0.002246   -0.001138   (  0.000002    0.000002    0.000001 )
       0.003507    0.000330    0.000207   (  0.000003    0.000003    0.000002 )
       0.001763   -0.001114   -0.001258   (  0.000001    0.000001    0.000001 )
   M - matrix:
       0.000016   -0.000002   -0.000001   (  0.000000    0.000000    0.000000 )
      -0.000002    0.000006   -0.000001   (  0.000000    0.000000    0.000000 )
      -0.000001   -0.000001    0.000003   (  0.000000    0.000000    0.000000 )
    unit cell:
       6.580(6) 10.622(8) 15.422(11)       
      73.42(6)  79.71(8)  74.87(8)   
      V = 991(1) 
UB fit with 451 obs out of 1802 (total:1802,skipped:0) (25.03%)
   UB - matrix:
      -0.000638    0.002249   -0.001142   (  0.000002    0.000002    0.000001 )
       0.003505    0.000337    0.000202   (  0.000003    0.000003    0.000002 )
       0.001764   -0.001115   -0.001257   (  0.000001    0.000001    0.000001 )
   M - matrix:
       0.000016   -0.000002   -0.000001   (  0.000000    0.000000    0.000000 )
      -0.000002    0.000006   -0.000001   (  0.000000    0.000000    0.000000 )
      -0.000001   -0.000001    0.000003   (  0.000000    0.000000    0.000000 )
    unit cell:
       6.583(6) 10.608(7) 15.426(10)       
      73.28(6)  79.55(7)  74.94(7)   
      V = 990(1) 
UM TTT INFO: No smaller volume found
Primitive unit cell refinement
UB fit with 433 obs out of 1802 (total:1802,skipped:0) (24.03%)
   UB - matrix:
      -0.000639    0.002246   -0.001138   (  0.000002    0.000002    0.000001 )
       0.003507    0.000330    0.000207   (  0.000003    0.000003    0.000002 )
       0.001763   -0.001114   -0.001258   (  0.000001    0.000001    0.000001 )
   M - matrix:
       0.000016   -0.000002   -0.000001   (  0.000000    0.000000    0.000000 )
      -0.000002    0.000006   -0.000001   (  0.000000    0.000000    0.000000 )
      -0.000001   -0.000001    0.000003   (  0.000000    0.000000    0.000000 )
    unit cell:
       6.580(6) 10.622(8) 15.422(11)       
      73.42(6)  79.71(8)  74.87(8)   
      V = 991(1) 
   UB - matrix:
      -0.000638    0.002249   -0.001142   (  0.000002    0.000002    0.000001 )
       0.003505    0.000337    0.000202   (  0.000003    0.000003    0.000002 )
       0.001764   -0.001115   -0.001257   (  0.000001    0.000001    0.000001 )
   M - matrix:
       0.000016   -0.000002   -0.000001   (  0.000000    0.000000    0.000000 )
      -0.000002    0.000006   -0.000001   (  0.000000    0.000000    0.000000 )
      -0.000001   -0.000001    0.000003   (  0.000000    0.000000    0.000000 )
UB fit with 447 obs out of 1802 (total:1802,skipped:0) (24.81%)
    unit cell:
       6.583(6) 10.608(7) 15.426(10)       
      73.28(6)  79.55(7)  74.94(7)   
      V = 990(1) 
um TTT end at 0.513875 seconds
UB fit with 447 obs out of 1802 (total:1802,skipped:0) (24.81%)
   UB - matrix:
      -0.000636    0.002248   -0.001142   (  0.000002    0.000002    0.000001 )
       0.003504    0.000338    0.000201   (  0.000003    0.000003    0.000002 )
       0.001765   -0.001116   -0.001257   (  0.000001    0.000001    0.000001 )
   M - matrix:
       0.000016   -0.000002   -0.000001   (  0.000000    0.000000    0.000000 )
      -0.000002    0.000006   -0.000001   (  0.000000    0.000000    0.000000 )
      -0.000001   -0.000001    0.000003   (  0.000000    0.000000    0.000000 )
    unit cell:
       6.584(6) 10.607(7) 15.427(10)       
      73.30(6)  79.53(7)  74.97(7)   
      V = 990(1) 
   UB - matrix:
      -0.000635    0.002247   -0.001142   (  0.000002    0.000002    0.000001 )
       0.003503    0.000339    0.000201   (  0.000003    0.000003    0.000002 )
       0.001766   -0.001117   -0.001257   (  0.000001    0.000001    0.000001 )
   M - matrix:
       0.000016   -0.000002   -0.000001   (  0.000000    0.000000    0.000000 )
      -0.000002    0.000006   -0.000001   (  0.000000    0.000000    0.000000 )
      -0.000001   -0.000001    0.000003   (  0.000000    0.000000    0.000000 )
UB fit with 447 obs out of 1802 (total:1802,skipped:0) (24.81%)
    unit cell:
       6.584(6) 10.607(7) 15.428(10)       
      73.31(6)  79.52(7)  74.97(7)   
      V = 990(1) 
OTKP changes: 432 1 1 1 
Cycle   1 - Res:     0.035951, da=0.030639, sx=0.002538, sy=0.001890, h=0.012901, k=0.010363, l=0.008360, LM=0.000000
Cycle   2 - Res:     0.024736, da=0.022423, sx=0.001045, sy=0.001731, h=0.006937, k=0.005780, l=0.004843, LM=0.000000
Cycle   3 - Res:     0.024657, da=0.022349, sx=0.001049, sy=0.001722, h=0.006936, k=0.005775, l=0.004789, LM=0.000000
Cycle   4 - Res:     0.024659, da=0.022352, sx=0.001048, sy=0.001722, h=0.006936, k=0.005775, l=0.004789, LM=0.000000
Cycle   5 - Res:     0.024659, da=0.022351, sx=0.001048, sy=0.001722, h=0.006936, k=0.005775, l=0.004789, LM=0.000000
Cycle   6 - Res:     0.024659, da=0.022351, sx=0.001048, sy=0.001722, h=0.006936, k=0.005775, l=0.004789, LM=0.000000
Cycle   7 - Res:     0.024659, da=0.022351, sx=0.001048, sy=0.001722, h=0.006936, k=0.005775, l=0.004789, 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     388.480010    387.556324       -0.923686     5.73989e-05  1
Det. Offset Y     193.312810    193.319458      0.00664785      5.7258e-05  1
Det. Rot. X         3.900000      3.214541       -0.685459     9.26435e-05  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     156.864586    157.236904        0.372318     9.43091e-05  1
Cryst. Rot. Y      26.383912     27.043726        0.659814     0.000104312  1
Cryst. Rot. Z    -100.269154   -100.409647       -0.140492     5.96998e-05  1
Rec. latt. a*       0.158341      0.158588     0.000247067     1.44357e-07  1
Rec. latt. b*       0.100887      0.101057     0.000170193     1.38233e-07  1
Rec. latt. c*       0.068129      0.068157     2.76203e-05     8.22934e-08  1
Rec. latt. al*    104.635212    104.776394        0.141182     0.000101066  1
Rec. latt. be*     96.671589     96.717024       0.0454348     9.15231e-05  1
Rec. latt. ga*    102.701262    102.771950       0.0706878     8.86842e-05  1
Cryst. Dance X      0.000000      0.000000               0               0  0
Cryst. Dance Y      0.000000      0.000000               0               0  0
Cryst. Dance Z      0.000000      0.000000               0               0  0
   UB - matrix:
      -0.000641    0.002256   -0.001141   (  0.000001    0.000001    0.000001 )
       0.003490    0.000347    0.000215   (  0.000001    0.000001    0.000001 )
       0.001807   -0.001105   -0.001258   (  0.000001    0.000001    0.000001 )
   M - matrix:
       0.000016   -0.000002   -0.000001   (  0.000000    0.000000    0.000000 )
      -0.000002    0.000006   -0.000001   (  0.000000    0.000000    0.000000 )
      -0.000001   -0.000001    0.000003   (  0.000000    0.000000    0.000000 )
UB fit with 461 obs out of 1802 (total:1802,skipped:0) (25.58%)
    unit cell:
       6.574(3) 10.605(5) 15.429(7)       
      73.13(4)  79.44(4)  74.86(4)  
      V = 987.0(8) 
   UB - matrix:
      -0.000642    0.002256   -0.001141   (  0.000001    0.000001    0.000001 )
       0.003491    0.000347    0.000215   (  0.000001    0.000001    0.000001 )
       0.001807   -0.001105   -0.001258   (  0.000001    0.000001    0.000001 )
   M - matrix:
       0.000016   -0.000002   -0.000001   (  0.000000    0.000000    0.000000 )
      -0.000002    0.000006   -0.000001   (  0.000000    0.000000    0.000000 )
      -0.000001   -0.000001    0.000003   (  0.000000    0.000000    0.000000 )
UB fit with 460 obs out of 1802 (total:1802,skipped:0) (25.53%)
    unit cell:
       6.574(3) 10.606(5) 15.428(7)       
      73.11(4)  79.46(4)  74.86(4)  
      V = 986.8(8) 
   UB - matrix:
      -0.000642    0.002257   -0.001141   (  0.000001    0.000001    0.000001 )
       0.003491    0.000347    0.000215   (  0.000001    0.000001    0.000001 )
       0.001806   -0.001104   -0.001258   (  0.000001    0.000001    0.000001 )
   M - matrix:
       0.000016   -0.000002   -0.000001   (  0.000000    0.000000    0.000000 )
      -0.000002    0.000006   -0.000001   (  0.000000    0.000000    0.000000 )
      -0.000001   -0.000001    0.000003   (  0.000000    0.000000    0.000000 )
UB fit with 459 obs out of 1802 (total:1802,skipped:0) (25.47%)
    unit cell:
       6.574(3) 10.607(5) 15.427(7)       
      73.10(4)  79.46(4)  74.85(4)  
      V = 986.7(8) 
WD P/CAL INFO: D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7294\exp_7294_cracker.par written
 
Instrument model: dd: 647.00, x0: 387.56, y0: 193.32, 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_7294\exp_7294.CAP_shape' to 'D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7294\bup\exp_7294_Thu-Sep-19-11-23-43-2024.CAP_shape')
Writing tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7294\exp_7294_peakhunt"
1752 peak differences on 465 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 1726737829!
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) 1802(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
UM TTTSOLUTION  1:   1 28(sub) 82(all), aP(44, 0)    7.10    7.95   12.37  98.08  92.39 105.94 pr:    662.23, r:     662.23
Peak table: 500(sub) 1802(all)
Best cell:    28 indexed, Niggli aP(44, 0):     7.10     7.95    12.37    98.08    92.39   105.94 prim:    662.23, red:     662.23
UM TTTSOLUTION  1:   2 92(sub) 432(all), aP(31, 0)   17.85   21.83   35.51  89.53  86.49  88.87 pr:  13810.50, r:   13810.50
Peak table: 500(sub) 1802(all)
Best cell:    92 indexed, Niggli aP(31, 0):    17.85    21.83    35.51    89.53    86.49    88.87 prim:  13810.50, red:   13810.50
UM TTTSOLUTION  1:   3 83(sub) 446(all), aP(44, 0)   13.84   15.36   21.85  96.02 103.84 115.45 pr:   3955.54, r:    3955.54
UM TTTSOLUTION  2:   4 92(sub) 432(all), aP(31, 0)   17.85   21.83   35.51  89.53  86.49  88.87 pr:  13810.50, r:   13810.50
UM TTTSOLUTION  3:   5 91(sub) 431(all), aP(31, 0)   17.84   20.27   20.64  76.57  79.49  73.47 pr:   6905.00, r:    6905.00
Peak table: 500(sub) 1802(all)
Best cell:    83 indexed, Niggli aP(44, 0):    13.84    15.36    21.85    96.02   103.84   115.45 prim:   3955.54, red:    3955.54
UM TTTSOLUTION  1:   6 92(sub) 467(all), aP(44, 0)   10.54   15.37   18.52  98.06  93.43  91.80 pr:   2962.66, r:    2962.66
UM TTTSOLUTION  2:   7 86(sub) 470(all), aP(31, 0)   10.55   21.25   22.33  63.28  85.98  83.97 pr:   4446.68, r:    4446.68
UM TTTSOLUTION  3:   8 87(sub) 472(all), aP(31, 0)   10.86   15.43   22.03  70.58  85.29  83.72 pr:   3459.33, r:    3459.33
UM TTTSOLUTION  4:   9 86(sub) 447(all), aP(44, 0)   15.94   19.57   19.75 102.11 100.87  90.58 pr:   5906.46, r:    5906.46
UM TTTSOLUTION  5:  10 82(sub) 447(all), aP(44, 0)   10.56   22.32   39.70 106.29  94.52  94.10 pr:   8912.91, r:    8912.91
UM TTTSOLUTION  6:  11 93(sub) 445(all), aP(44, 0)   15.43   18.37   19.57 109.08 103.80  98.21 pr:   4941.14, r:    4941.14
UM TTTSOLUTION  7:  12 91(sub) 431(all), aP(31, 0)   17.84   20.27   20.64  76.57  79.49  73.47 pr:   6905.00, r:    6905.00
Peak table: 500(sub) 1802(all)
Best cell:    92 indexed, Niggli aP(44, 0):    10.54    15.37    18.52    98.06    93.43    91.80 prim:   2962.66, red:    2962.66
UM TTTSOLUTION  1:  13 92(sub) 467(all), aP(44, 0)   10.54   15.37   18.52  98.06  93.43  91.80 pr:   2962.66, r:    2962.66
UM TTTSOLUTION  2:  14 86(sub) 470(all), aP(31, 0)   10.55   21.25   22.33  63.28  85.98  83.97 pr:   4446.68, r:    4446.68
UM TTTSOLUTION  3:  15 87(sub) 472(all), aP(31, 0)   10.86   15.43   22.03  70.58  85.29  83.72 pr:   3459.33, r:    3459.33
UM TTTSOLUTION  4:  16 86(sub) 447(all), aP(44, 0)   15.94   19.57   19.75 102.11 100.87  90.58 pr:   5906.46, r:    5906.46
UM TTTSOLUTION  5:  17 82(sub) 447(all), aP(44, 0)   10.56   22.32   39.70 106.29  94.52  94.10 pr:   8912.91, r:    8912.91
UM TTTSOLUTION  6:  18 93(sub) 445(all), aP(44, 0)   15.43   18.37   19.57 109.08 103.80  98.21 pr:   4941.14, r:    4941.14
UM TTTSOLUTION  7:  19 92(sub) 442(all), mP(35, 1)   13.15    8.00   19.58  90.34 106.46  90.27 pr:   1975.93, r:    1975.93
Peak table: 500(sub) 1802(all)
Best cell:    92 indexed, Niggli aP(44, 0):    10.54    15.37    18.52    98.06    93.43    91.80 prim:   2962.66, red:    2962.66
UM TTTSOLUTION  1:  20 92(sub) 467(all), aP(44, 0)   10.54   15.37   18.52  98.06  93.43  91.80 pr:   2962.66, r:    2962.66
UM TTTSOLUTION  2:  21 86(sub) 470(all), aP(31, 0)   10.55   21.25   22.33  63.28  85.98  83.97 pr:   4446.68, r:    4446.68
UM TTTSOLUTION  3:  22 87(sub) 472(all), aP(31, 0)   10.86   15.43   22.03  70.58  85.29  83.72 pr:   3459.33, r:    3459.33
UM TTTSOLUTION  4:  23 98(sub) 447(all), aP(44, 0)   16.04   18.91   21.72  93.26 111.23 102.16 pr:   5937.79, r:    5937.79
UM TTTSOLUTION  5:  24 82(sub) 447(all), aP(44, 0)   10.56   22.32   39.70 106.29  94.52  94.10 pr:   8912.91, r:    8912.91
UM TTTSOLUTION  6:  25 93(sub) 445(all), aP(44, 0)   15.43   18.37   19.57 109.08 103.80  98.21 pr:   4941.14, r:    4941.14
UM TTTSOLUTION  7:  26 92(sub) 442(all), mP(35, 1)   13.15    8.00   19.58  90.34 106.46  90.27 pr:   1975.93, r:    1975.93
Peak table: 500(sub) 1802(all)
Best cell:    92 indexed, Niggli aP(44, 0):    10.54    15.37    18.52    98.06    93.43    91.80 prim:   2962.66, red:    2962.66
UM TTTSOLUTION  1:  27 92(sub) 467(all), aP(44, 0)   10.54   15.37   18.52  98.06  93.43  91.80 pr:   2962.66, r:    2962.66
UM TTTSOLUTION  2:  28 86(sub) 470(all), aP(31, 0)   10.55   21.25   22.33  63.28  85.98  83.97 pr:   4446.68, r:    4446.68
UM TTTSOLUTION  3:  29 87(sub) 472(all), aP(31, 0)   10.86   15.43   22.03  70.58  85.29  83.72 pr:   3459.33, r:    3459.33
UM TTTSOLUTION  4:  30 86(sub) 448(all), aP(31, 0)   13.15   15.45   21.20  73.23  74.92  79.43 pr:   3955.30, r:    3955.30
UM TTTSOLUTION  5:  31 98(sub) 447(all), aP(44, 0)   16.04   18.91   21.72  93.26 111.23 102.16 pr:   5937.79, r:    5937.79
UM TTTSOLUTION  6:  32 82(sub) 447(all), aP(44, 0)   10.56   22.32   39.70 106.29  94.52  94.10 pr:   8912.91, r:    8912.91
UM TTTSOLUTION  7:  33 93(sub) 445(all), aP(44, 0)   15.43   18.37   19.57 109.08 103.80  98.21 pr:   4941.14, r:    4941.14
Peak table: 500(sub) 1802(all)
Best cell:    92 indexed, Niggli aP(44, 0):    10.54    15.37    18.52    98.06    93.43    91.80 prim:   2962.66, red:    2962.66
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  34 92(sub) 481(all), aP(44, 0)   10.54   14.58   15.34 117.51  91.96 106.19 pr:   1970.51, r:    1970.51
UM TTTSOLUTION  2:  35 87(sub) 472(all), aP(31, 0)   10.86   15.43   22.03  70.58  85.29  83.72 pr:   3459.33, r:    3459.33
UM TTTSOLUTION  3:  36 86(sub) 470(all), aP(31, 0)   10.55   21.25   22.33  63.28  85.98  83.97 pr:   4446.68, r:    4446.68
UM TTTSOLUTION  4:  37 92(sub) 467(all), aP(44, 0)   10.54   15.37   18.52  98.06  93.43  91.80 pr:   2962.66, r:    2962.66
UM TTTSOLUTION  5:  38 86(sub) 448(all), aP(31, 0)   13.15   15.45   21.20  73.23  74.92  79.43 pr:   3955.30, r:    3955.30
UM TTTSOLUTION  6:  39 98(sub) 447(all), aP(44, 0)   16.04   18.91   21.72  93.26 111.23 102.16 pr:   5937.79, r:    5937.79
UM TTTSOLUTION  7:  40 82(sub) 447(all), aP(44, 0)   10.56   22.32   39.70 106.29  94.52  94.10 pr:   8912.91, r:    8912.91
Peak table: 500(sub) 1802(all)
Best cell:    92 indexed, Niggli aP(44, 0):    10.54    14.58    15.34   117.51    91.96   106.19 prim:   1970.51, red:    1970.51
UM TTTSOLUTION  1:  41 92(sub) 481(all), aP(44, 0)   10.54   14.58   15.34 117.51  91.96 106.19 pr:   1970.51, r:    1970.51
UM TTTSOLUTION  2:  42 87(sub) 472(all), aP(31, 0)   10.86   15.43   22.03  70.58  85.29  83.72 pr:   3459.33, r:    3459.33
UM TTTSOLUTION  3:  43 86(sub) 470(all), aP(31, 0)   10.55   21.25   22.33  63.28  85.98  83.97 pr:   4446.68, r:    4446.68
UM TTTSOLUTION  4:  44 92(sub) 467(all), aP(44, 0)   10.54   15.37   18.52  98.06  93.43  91.80 pr:   2962.66, r:    2962.66
UM TTTSOLUTION  5:  45 86(sub) 448(all), aP(31, 0)   13.15   15.45   21.20  73.23  74.92  79.43 pr:   3955.30, r:    3955.30
UM TTTSOLUTION  6:  46 98(sub) 447(all), aP(44, 0)   16.04   18.91   21.72  93.26 111.23 102.16 pr:   5937.79, r:    5937.79
UM TTTSOLUTION  7:  47 82(sub) 447(all), aP(44, 0)   10.56   22.32   39.70 106.29  94.52  94.10 pr:   8912.91, r:    8912.91
Peak table: 500(sub) 1802(all)
Best cell:    92 indexed, Niggli aP(44, 0):    10.54    14.58    15.34   117.51    91.96   106.19 prim:   1970.51, red:    1970.51
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  48 103(sub) 464(all), aP(31, 0)   10.56   14.57   20.68  76.42  83.23  73.61 pr:   2964.31, r:    2964.31
UM TTTSOLUTION  2:  49 86(sub) 470(all), aP(31, 0)   10.55   21.25   22.33  63.28  85.98  83.97 pr:   4446.68, r:    4446.68
UM TTTSOLUTION  3:  50 87(sub) 472(all), aP(31, 0)   10.86   15.43   22.03  70.58  85.29  83.72 pr:   3459.33, r:    3459.33
UM TTTSOLUTION  4:  51 86(sub) 448(all), aP(31, 0)   13.15   15.45   21.20  73.23  74.92  79.43 pr:   3955.30, r:    3955.30
UM TTTSOLUTION  5:  52 117(sub) 447(all), aP(44, 0)   15.39   18.35   19.62 108.95 103.81  98.35 pr:   4935.46, r:    4935.46
UM TTTSOLUTION  6:  53 98(sub) 447(all), aP(44, 0)   16.04   18.91   21.72  93.26 111.23 102.16 pr:   5937.79, r:    5937.79
UM TTTSOLUTION  7:  54 82(sub) 447(all), aP(44, 0)   10.56   22.32   39.70 106.29  94.52  94.10 pr:   8912.91, r:    8912.91
Peak table: 500(sub) 1802(all)
Best cell:   103 indexed, Niggli aP(31, 0):    10.56    14.57    20.68    76.42    83.23    73.61 prim:   2964.31, red:    2964.31
UM TTTSOLUTION  1:  55 103(sub) 464(all), aP(31, 0)   10.56   14.57   20.68  76.42  83.23  73.61 pr:   2964.31, r:    2964.31
UM TTTSOLUTION  2:  56 86(sub) 470(all), aP(31, 0)   10.55   21.25   22.33  63.28  85.98  83.97 pr:   4446.68, r:    4446.68
UM TTTSOLUTION  3:  57 87(sub) 472(all), aP(31, 0)   10.86   15.43   22.03  70.58  85.29  83.72 pr:   3459.33, r:    3459.33
UM TTTSOLUTION  4:  58 86(sub) 448(all), aP(31, 0)   13.15   15.45   21.20  73.23  74.92  79.43 pr:   3955.30, r:    3955.30
UM TTTSOLUTION  5:  59 117(sub) 447(all), aP(44, 0)   15.39   18.35   19.62 108.95 103.81  98.35 pr:   4935.46, r:    4935.46
UM TTTSOLUTION  6:  60 98(sub) 447(all), aP(44, 0)   16.04   18.91   21.72  93.26 111.23 102.16 pr:   5937.79, r:    5937.79
UM TTTSOLUTION  7:  61 82(sub) 447(all), aP(44, 0)   10.56   22.32   39.70 106.29  94.52  94.10 pr:   8912.91, r:    8912.91
Peak table: 500(sub) 1802(all)
Best cell:   103 indexed, Niggli aP(31, 0):    10.56    14.57    20.68    76.42    83.23    73.61 prim:   2964.31, red:    2964.31
UM TTTSOLUTION  1:  62 103(sub) 464(all), aP(31, 0)   10.56   14.57   20.68  76.42  83.23  73.61 pr:   2964.31, r:    2964.31
UM TTTSOLUTION  2:  63 86(sub) 470(all), aP(31, 0)   10.55   21.25   22.33  63.28  85.98  83.97 pr:   4446.68, r:    4446.68
UM TTTSOLUTION  3:  64 87(sub) 472(all), aP(31, 0)   10.86   15.43   22.03  70.58  85.29  83.72 pr:   3459.33, r:    3459.33
UM TTTSOLUTION  4:  65 86(sub) 448(all), aP(31, 0)   13.15   15.45   21.20  73.23  74.92  79.43 pr:   3955.30, r:    3955.30
UM TTTSOLUTION  5:  66 117(sub) 447(all), aP(44, 0)   15.39   18.35   19.62 108.95 103.81  98.35 pr:   4935.46, r:    4935.46
UM TTTSOLUTION  6:  67 98(sub) 447(all), aP(44, 0)   16.04   18.91   21.72  93.26 111.23 102.16 pr:   5937.79, r:    5937.79
UM TTTSOLUTION  7:  68 82(sub) 447(all), aP(44, 0)   10.56   22.32   39.70 106.29  94.52  94.10 pr:   8912.91, r:    8912.91
Peak table: 500(sub) 1802(all)
Best cell:   103 indexed, Niggli aP(31, 0):    10.56    14.57    20.68    76.42    83.23    73.61 prim:   2964.31, red:    2964.31
UM TTTSOLUTION  1:  69 108(sub) 476(all), aP(31, 0)   10.26   10.38   10.66  62.10  82.50  79.05 pr:    983.14, r:     983.14
UM TTTSOLUTION  2:  70 107(sub) 480(all), aP(31, 0)    6.57   10.55   22.35  85.75  82.97  74.61 pr:   1482.21, r:    1482.21
UM TTTSOLUTION  3:  71 105(sub) 475(all), aP(31, 0)   10.86   15.39   22.08  70.57  85.52  83.63 pr:   3455.40, r:    3455.40
UM TTTSOLUTION  4:  72 112(sub) 468(all), aP(31, 0)   10.55   17.28   22.86  77.95  88.47  75.98 pr:   3954.34, r:    3954.34
UM TTTSOLUTION  5:  73 114(sub) 467(all), aP(44, 0)   10.56   15.38   18.48  98.03  93.52  91.88 pr:   2962.35, r:    2962.35
UM TTTSOLUTION  6:  74 98(sub) 467(all), aP(44, 0)   10.56   18.48   35.57  91.48  93.18  93.54 pr:   6912.87, r:    6912.87
UM TTTSOLUTION  7:  75 117(sub) 447(all), aP(44, 0)   15.39   18.35   19.62 108.95 103.81  98.35 pr:   4935.46, r:    4935.46
Peak table: 500(sub) 1802(all)
Best cell:   108 indexed, Niggli aP(31, 0):    10.26    10.38    10.66    62.10    82.50    79.05 prim:    983.14, red:     983.14
UM TTTSOLUTION  1:  76 108(sub) 476(all), aP(31, 0)   10.26   10.38   10.66  62.10  82.50  79.05 pr:    983.14, r:     983.14
UM TTTSOLUTION  2:  77 107(sub) 480(all), aP(31, 0)    6.57   10.55   22.35  85.75  82.97  74.61 pr:   1482.21, r:    1482.21
UM TTTSOLUTION  3:  78 105(sub) 475(all), aP(31, 0)   10.86   15.39   22.08  70.57  85.52  83.63 pr:   3455.40, r:    3455.40
UM TTTSOLUTION  4:  79 112(sub) 468(all), aP(31, 0)   10.55   17.28   22.86  77.95  88.47  75.98 pr:   3954.34, r:    3954.34
UM TTTSOLUTION  5:  80 114(sub) 467(all), aP(44, 0)   10.56   15.38   18.48  98.03  93.52  91.88 pr:   2962.35, r:    2962.35
UM TTTSOLUTION  6:  81 117(sub) 447(all), aP(44, 0)   15.39   18.35   19.62 108.95 103.81  98.35 pr:   4935.46, r:    4935.46
UM TTTSOLUTION  7:  82 103(sub) 439(all), aP(31, 0)   10.56   27.48   31.42  86.75  81.06  81.68 pr:   8903.36, r:    8903.36
Peak table: 500(sub) 1802(all)
Best cell:   108 indexed, Niggli aP(31, 0):    10.26    10.38    10.66    62.10    82.50    79.05 prim:    983.14, red:     983.14
UM TTTSOLUTION  1:  83 107(sub) 480(all), aP(31, 0)    6.57   10.55   22.35  85.75  82.97  74.61 pr:   1482.21, r:    1482.21
UM TTTSOLUTION  2:  84 105(sub) 475(all), aP(31, 0)   10.86   15.39   22.08  70.57  85.52  83.63 pr:   3455.40, r:    3455.40
UM TTTSOLUTION  3:  85 114(sub) 467(all), aP(44, 0)   10.56   15.38   18.48  98.03  93.52  91.88 pr:   2962.35, r:    2962.35
UM TTTSOLUTION  4:  86 110(sub) 465(all), aP(31, 0)   10.56   22.35   27.48  67.59  81.62  85.70 pr:   5926.59, r:    5926.59
UM TTTSOLUTION  5:  87 125(sub) 453(all), aP(44, 0)   10.65   15.31   25.45  92.86  98.03 106.98 pr:   3912.64, r:    3912.64
UM TTTSOLUTION  6:  88 117(sub) 447(all), aP(44, 0)   15.39   18.35   19.62 108.95 103.81  98.35 pr:   4935.46, r:    4935.46
UM TTTSOLUTION  7:  89 116(sub) 442(all), mC(39, 2)   19.61    8.01   13.16  90.21 106.58  89.42 pr:    990.47, r:    1980.94
Peak table: 500(sub) 1802(all)
Best cell:   107 indexed, Niggli aP(31, 0):     6.57    10.55    22.35    85.75    82.97    74.61 prim:   1482.21, red:    1482.21
UM TTTSOLUTION  1:  90 107(sub) 480(all), aP(31, 0)    6.57   10.55   22.35  85.75  82.97  74.61 pr:   1482.21, r:    1482.21
UM TTTSOLUTION  2:  91 105(sub) 475(all), aP(31, 0)   10.86   15.39   22.08  70.57  85.52  83.63 pr:   3455.40, r:    3455.40
UM TTTSOLUTION  3:  92 114(sub) 467(all), aP(44, 0)   10.56   15.38   18.48  98.03  93.52  91.88 pr:   2962.35, r:    2962.35
UM TTTSOLUTION  4:  93 110(sub) 465(all), aP(31, 0)   10.56   22.35   27.48  67.59  81.62  85.70 pr:   5926.59, r:    5926.59
UM TTTSOLUTION  5:  94 125(sub) 453(all), aP(44, 0)   10.65   15.31   25.45  92.86  98.03 106.98 pr:   3912.64, r:    3912.64
UM TTTSOLUTION  6:  95 117(sub) 447(all), aP(44, 0)   15.39   18.35   19.62 108.95 103.81  98.35 pr:   4935.46, r:    4935.46
UM TTTSOLUTION  7:  96 116(sub) 442(all), mC(39, 2)   19.61    8.01   13.16  90.21 106.58  89.42 pr:    990.47, r:    1980.94
Peak table: 500(sub) 1802(all)
Best cell:   107 indexed, Niggli aP(31, 0):     6.57    10.55    22.35    85.75    82.97    74.61 prim:   1482.21, red:    1482.21
UM TTTSOLUTION  1:  97 126(sub) 453(all), mI(41, 2)    6.59    7.97   18.81  89.95  93.32  89.90 pr:    493.38, r:     986.76
UM TTTSOLUTION  2:  98 114(sub) 467(all), aP(44, 0)   10.56   15.38   18.48  98.03  93.52  91.88 pr:   2962.35, r:    2962.35
UM TTTSOLUTION  3:  99 110(sub) 465(all), aP(31, 0)   10.56   22.35   27.48  67.59  81.62  85.70 pr:   5926.59, r:    5926.59
UM TTTSOLUTION  4: 100 122(sub) 459(all), aP(44, 0)   10.90   13.84   17.28  90.40 102.30 104.04 pr:   2467.95, r:    2467.95
UM TTTSOLUTION  5: 101 120(sub) 468(all), aP(31, 0)   10.43   10.57   20.74  82.92  78.51  62.48 pr:   1985.49, r:    1985.49
UM TTTSOLUTION  6: 102 125(sub) 453(all), aP(44, 0)   10.65   15.31   25.45  92.86  98.03 106.98 pr:   3912.64, r:    3912.64
UM TTTSOLUTION  7: 103 112(sub) 451(all), aP(31, 0)   15.37   23.92   25.94  69.69  85.76  84.46 pr:   8893.69, r:    8893.69
Peak table: 500(sub) 1802(all)
Best cell:   126 indexed, Niggli mI(41, 2):     6.59     7.97    18.81    89.95    93.32    89.90 prim:    493.38, red:     986.76
UM TTTSOLUTION  1: 104 126(sub) 453(all), mI(41, 2)    6.59    7.97   18.81  89.95  93.32  89.90 pr:    493.38, r:     986.76
UM TTTSOLUTION  2: 105 114(sub) 470(all), aP(31, 0)   10.55   19.73   24.09  67.21  81.95  74.67 pr:   4455.87, r:    4455.87
UM TTTSOLUTION  3: 106 110(sub) 465(all), aP(31, 0)   10.56   22.35   27.48  67.59  81.62  85.70 pr:   5926.59, r:    5926.59
UM TTTSOLUTION  4: 107 114(sub) 467(all), aP(44, 0)   10.56   15.38   18.48  98.03  93.52  91.88 pr:   2962.35, r:    2962.35
UM TTTSOLUTION  5: 108 125(sub) 453(all), aP(44, 0)   10.65   15.31   25.45  92.86  98.03 106.98 pr:   3912.64, r:    3912.64
UM TTTSOLUTION  6: 109 112(sub) 451(all), aP(31, 0)   15.37   23.92   25.94  69.69  85.76  84.46 pr:   8893.69, r:    8893.69
UM TTTSOLUTION  7: 110 111(sub) 449(all), aP(31, 0)   10.55   29.78   33.70  70.80  81.72  87.38 pr:   9897.19, r:    9897.19
Peak table: 500(sub) 1802(all)
Best cell:   126 indexed, Niggli mI(41, 2):     6.59     7.97    18.81    89.95    93.32    89.90 prim:    493.38, red:     986.76
UM TTTSOLUTION  1: 111 126(sub) 453(all), mI(41, 2)    6.59    7.97   18.81  89.95  93.32  89.90 pr:    493.38, r:     986.76
UM TTTSOLUTION  2: 112 114(sub) 470(all), aP(31, 0)   10.55   19.73   24.09  67.21  81.95  74.67 pr:   4455.87, r:    4455.87
UM TTTSOLUTION  3: 113 110(sub) 465(all), aP(31, 0)   10.56   22.35   27.48  67.59  81.62  85.70 pr:   5926.59, r:    5926.59
UM TTTSOLUTION  4: 114 114(sub) 467(all), aP(44, 0)   10.56   15.38   18.48  98.03  93.52  91.88 pr:   2962.35, r:    2962.35
UM TTTSOLUTION  5: 115 125(sub) 453(all), aP(44, 0)   10.65   15.31   25.45  92.86  98.03 106.98 pr:   3912.64, r:    3912.64
UM TTTSOLUTION  6: 116 112(sub) 451(all), aP(31, 0)   15.37   23.92   25.94  69.69  85.76  84.46 pr:   8893.69, r:    8893.69
UM TTTSOLUTION  7: 117 116(sub) 449(all), aP(44, 0)   10.63   15.40   31.76  95.94  91.90 106.83 pr:   4937.33, r:    4937.33
Peak table: 500(sub) 1802(all)
Best cell:   126 indexed, Niggli mI(41, 2):     6.59     7.97    18.81    89.95    93.32    89.90 prim:    493.38, red:     986.76
UM TTTSOLUTION  1: 118 126(sub) 453(all), mI(41, 2)    6.59    7.97   18.81  89.95  93.32  89.90 pr:    493.38, r:     986.76
UM TTTSOLUTION  2: 119 110(sub) 465(all), aP(31, 0)   10.56   22.35   27.48  67.59  81.62  85.70 pr:   5926.59, r:    5926.59
UM TTTSOLUTION  3: 120 114(sub) 470(all), aP(31, 0)   10.55   19.73   24.09  67.21  81.95  74.67 pr:   4455.87, r:    4455.87
UM TTTSOLUTION  4: 121 125(sub) 453(all), aP(44, 0)   10.65   15.31   25.45  92.86  98.03 106.98 pr:   3912.64, r:    3912.64
UM TTTSOLUTION  5: 122 112(sub) 451(all), aP(31, 0)   15.37   23.92   25.94  69.69  85.76  84.46 pr:   8893.69, r:    8893.69
UM TTTSOLUTION  6: 123 116(sub) 449(all), aP(44, 0)   10.63   15.40   31.76  95.94  91.90 106.83 pr:   4937.33, r:    4937.33
UM TTTSOLUTION  7: 124 119(sub) 443(all), mI(25, 2)   13.14   23.98   19.61  89.56 106.56  89.90 pr:   2961.29, r:    5922.57
Peak table: 500(sub) 1802(all)
Best cell:   126 indexed, Niggli mI(41, 2):     6.59     7.97    18.81    89.95    93.32    89.90 prim:    493.38, red:     986.76
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1: 125 126(sub) 453(all), mI(41, 2)    6.59    7.97   18.81  89.95  93.32  89.90 pr:    493.38, r:     986.76
UM TTTSOLUTION  2: 126 110(sub) 465(all), aP(31, 0)   10.56   22.35   27.48  67.59  81.62  85.70 pr:   5926.59, r:    5926.59
UM TTTSOLUTION  3: 127 114(sub) 470(all), aP(31, 0)   10.55   19.73   24.09  67.21  81.95  74.67 pr:   4455.87, r:    4455.87
UM TTTSOLUTION  4: 128 125(sub) 453(all), aP(44, 0)   10.65   15.31   25.45  92.86  98.03 106.98 pr:   3912.64, r:    3912.64
UM TTTSOLUTION  5: 129 112(sub) 451(all), aP(31, 0)   15.37   23.92   25.94  69.69  85.76  84.46 pr:   8893.69, r:    8893.69
UM TTTSOLUTION  6: 130 116(sub) 449(all), aP(44, 0)   10.63   15.40   31.76  95.94  91.90 106.83 pr:   4937.33, r:    4937.33
UM TTTSOLUTION  7: 131 119(sub) 443(all), mI(25, 2)   13.14   23.98   19.61  89.56 106.56  89.90 pr:   2961.29, r:    5922.57
Peak table: 500(sub) 1802(all)
Best cell:   126 indexed, Niggli mI(41, 2):     6.59     7.97    18.81    89.95    93.32    89.90 prim:    493.38, red:     986.76
UM TTTSOLUTION  1: 132 126(sub) 453(all), mI(41, 2)    6.59    7.97   18.81  89.95  93.32  89.90 pr:    493.38, r:     986.76
UM TTTSOLUTION  2: 133 110(sub) 465(all), aP(31, 0)   10.56   22.35   27.48  67.59  81.62  85.70 pr:   5926.59, r:    5926.59
UM TTTSOLUTION  3: 134 114(sub) 470(all), aP(31, 0)   10.55   19.73   24.09  67.21  81.95  74.67 pr:   4455.87, r:    4455.87
UM TTTSOLUTION  4: 135 125(sub) 453(all), aP(44, 0)   10.65   15.31   25.45  92.86  98.03 106.98 pr:   3912.64, r:    3912.64
UM TTTSOLUTION  5: 136 112(sub) 451(all), aP(31, 0)   15.37   23.92   25.94  69.69  85.76  84.46 pr:   8893.69, r:    8893.69
UM TTTSOLUTION  6: 137 116(sub) 449(all), aP(44, 0)   10.63   15.40   31.76  95.94  91.90 106.83 pr:   4937.33, r:    4937.33
UM TTTSOLUTION  7: 138 119(sub) 443(all), mI(25, 2)   13.14   23.98   19.61  89.56 106.56  89.90 pr:   2961.29, r:    5922.57
Peak table: 500(sub) 1802(all)
Best cell:   126 indexed, Niggli mI(41, 2):     6.59     7.97    18.81    89.95    93.32    89.90 prim:    493.38, red:     986.76
Make subset: 0.00024
Make T-vectors: 0.15295
Make unit cell: 0.41591
UM TTT INFO: Volume check
Primitive unit cell refinement volume check
   UB - matrix:
      -0.000631   -0.003395   -0.001120   (  0.000009    0.000007    0.000002 )
       0.003462   -0.000137   -0.000575   (  0.000009    0.000007    0.000002 )
       0.001802   -0.000145    0.002359   (  0.000007    0.000006    0.000001 )
   M - matrix:
       0.000016    0.000001    0.000003   (  0.000000    0.000000    0.000000 )
       0.000001    0.000012    0.000004   (  0.000000    0.000000    0.000000 )
       0.000003    0.000004    0.000007   (  0.000000    0.000000    0.000000 )
    unit cell:
        6.614(15)   8.012(15) 10.558(14)       
      112.14(15)  105.18(15)  89.70(17)  
      V = 497(2) 
   UB - matrix:
      -0.000613   -0.003381   -0.001115   (  0.000008    0.000007    0.000002 )
       0.003453   -0.000143   -0.000576   (  0.000009    0.000007    0.000002 )
       0.001803   -0.000140    0.002362   (  0.000007    0.000005    0.000001 )
   M - matrix:
       0.000016    0.000001    0.000003   (  0.000000    0.000000    0.000000 )
       0.000001    0.000011    0.000004   (  0.000000    0.000000    0.000000 )
       0.000003    0.000004    0.000007   (  0.000000    0.000000    0.000000 )
    unit cell:
        6.631(15)   8.044(15) 10.560(14)       
      112.21(14)  105.27(15)  89.39(16)  
      V = 501(2) 
   UB - matrix:
      -0.000605   -0.003375   -0.001113   (  0.000008    0.000006    0.000002 )
       0.003444   -0.000149   -0.000576   (  0.000009    0.000007    0.000002 )
       0.001801   -0.000138    0.002363   (  0.000007    0.000005    0.000001 )
   M - matrix:
       0.000015    0.000001    0.000003   (  0.000000    0.000000    0.000000 )
       0.000001    0.000011    0.000004   (  0.000000    0.000000    0.000000 )
       0.000003    0.000004    0.000007   (  0.000000    0.000000    0.000000 )
    unit cell:
        6.647(15)   8.060(14) 10.561(13)       
      112.25(14)  105.34(15)  89.19(16)  
      V = 503(2) 
UM TTT INFO: No smaller volume found
Primitive unit cell refinement
UB fit with 475 obs out of 1802 (total:1802,skipped:0) (26.36%)
   UB - matrix:
      -0.000641   -0.003399   -0.001116   (  0.000001    0.000002    0.000001 )
       0.003490   -0.000129   -0.000562   (  0.000001    0.000002    0.000001 )
       0.001807   -0.000150    0.002363   (  0.000001    0.000002    0.000001 )
   M - matrix:
       0.000016    0.000001    0.000003   (  0.000000    0.000000    0.000000 )
       0.000001    0.000012    0.000004   (  0.000000    0.000000    0.000000 )
       0.000003    0.000004    0.000007   (  0.000000    0.000000    0.000000 )
    unit cell:
        6.574(3)   7.990(4) 10.555(5)       
      111.88(5)  105.33(4)  89.86(4)  
      V = 493.3(4) 
   No constraint
   UB - matrix:
      -0.000084    0.002839    0.000557   (  0.000001    0.000001    0.000000 )
       0.003772   -0.000153    0.000281   (  0.000001    0.000002    0.000000 )
       0.000626    0.001330   -0.001182   (  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:
      -0.000084    0.002839    0.000557   (  0.000001    0.000001    0.000000 )
       0.003772   -0.000153    0.000281   (  0.000001    0.000002    0.000000 )
       0.000626    0.001330   -0.001182   (  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 453 obs out of 1802 (total:1802,skipped:0) (25.14%)
    unit cell:
       6.573(2)  7.996(3) 18.810(6)       
      89.55(3)  93.07(3)  90.12(3)  
      V = 987.1(6) 
    unit cell:
       6.5962(16)  7.971(6) 18.800(4)       
      90.0        93.00(2)  90.0      
      V = 987.1(8) 
um TTT end at 0.753903 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 1726737832!
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:   1 117(sub) 438(all), mC(27, 2)   20.15    8.20   19.66  89.64 111.55  89.49 pr:   1510.92, r:    3021.83
UM TTTSOLUTION  2:   2 118(sub) 458(all), aP(44, 0)   15.92   18.87   25.81  91.13  91.13 104.86 pr:   7486.22, r:    7486.22
UM TTTSOLUTION  3:   3 106(sub) 444(all), aP(31, 0)   15.41   15.77   21.26  86.43  83.16  74.22 pr:   4933.95, r:    4933.95
UM TTTSOLUTION  4:   4 116(sub) 443(all), aP(44, 0)   21.31   21.71   23.76 112.42 110.08 100.67 pr:   8887.78, r:    8887.78
UM TTTSOLUTION  5:   5 105(sub) 439(all), aP(44, 0)   15.43   25.88   33.78  97.88  90.23  95.39 pr:  13301.38, r:   13301.38
UM TTTSOLUTION  6:   6 107(sub) 450(all), aP(44, 0)   15.42   15.85   18.93 105.01 106.75 105.93 pr:   3965.06, r:    3965.06
UM TTTSOLUTION  7:   7 114(sub) 432(all), mI(43, 2)   15.80   35.37   21.25  89.31  93.41  89.26 pr:   5926.16, r:   11852.32
Peak table: 500(sub) 1802(all)
Best cell:   117 indexed, Niggli mC(27, 2):    20.15     8.20    19.66    89.64   111.55    89.49 prim:   1510.92, red:    3021.83
UM TTTSOLUTION  1:   8 114(sub) 486(all), aP(31, 0)   10.56   15.39   15.87  78.64  80.11  88.40 pr:   2491.50, r:    2491.50
UM TTTSOLUTION  2:   9 108(sub) 482(all), aP(31, 0)   10.55   15.79   21.24  86.50  83.94  79.78 pr:   3461.63, r:    3461.63
UM TTTSOLUTION  3:  10 115(sub) 464(all), aP(44, 0)   10.38   19.55   22.67 100.33  94.02 100.13 pr:   4430.13, r:    4430.13
UM TTTSOLUTION  4:  11 118(sub) 458(all), aP(44, 0)   15.92   18.87   25.81  91.13  91.13 104.86 pr:   7486.22, r:    7486.22
UM TTTSOLUTION  5:  12 107(sub) 450(all), aP(44, 0)   15.42   15.85   18.93 105.01 106.75 105.93 pr:   3965.06, r:    3965.06
UM TTTSOLUTION  6:  13 106(sub) 444(all), aP(31, 0)   15.41   15.77   21.26  86.43  83.16  74.22 pr:   4933.95, r:    4933.95
UM TTTSOLUTION  7:  14 116(sub) 443(all), aP(44, 0)   21.31   21.71   23.76 112.42 110.08 100.67 pr:   8887.78, r:    8887.78
Peak table: 500(sub) 1802(all)
Best cell:   114 indexed, Niggli aP(31, 0):    10.56    15.39    15.87    78.64    80.11    88.40 prim:   2491.50, red:    2491.50
UM TTTSOLUTION  1:  15 114(sub) 486(all), aP(31, 0)   10.56   15.39   15.87  78.64  80.11  88.40 pr:   2491.50, r:    2491.50
UM TTTSOLUTION  2:  16 108(sub) 482(all), aP(31, 0)   10.55   15.79   21.24  86.50  83.94  79.78 pr:   3461.63, r:    3461.63
UM TTTSOLUTION  3:  17 115(sub) 464(all), aP(44, 0)   10.38   19.55   22.67 100.33  94.02 100.13 pr:   4430.13, r:    4430.13
UM TTTSOLUTION  4:  18 118(sub) 458(all), aP(44, 0)   15.92   18.87   25.81  91.13  91.13 104.86 pr:   7486.22, r:    7486.22
UM TTTSOLUTION  5:  19 116(sub) 453(all), mI(41, 2)    6.57    8.10   18.79  89.81  93.01  90.34 pr:    498.94, r:     997.88
UM TTTSOLUTION  6:  20 119(sub) 447(all), aP(44, 0)   10.60   15.45   31.75  95.84  91.92 106.88 pr:   4936.13, r:    4936.13
UM TTTSOLUTION  7:  21 116(sub) 443(all), aP(44, 0)   21.31   21.71   23.76 112.42 110.08 100.67 pr:   8887.78, r:    8887.78
Peak table: 500(sub) 1802(all)
Best cell:   114 indexed, Niggli aP(31, 0):    10.56    15.39    15.87    78.64    80.11    88.40 prim:   2491.50, red:    2491.50
UM TTTSOLUTION  1:  22 114(sub) 486(all), aP(31, 0)   10.56   15.39   15.87  78.64  80.11  88.40 pr:   2491.50, r:    2491.50
UM TTTSOLUTION  2:  23 108(sub) 482(all), aP(31, 0)   10.55   15.79   21.24  86.50  83.94  79.78 pr:   3461.63, r:    3461.63
UM TTTSOLUTION  3:  24 115(sub) 464(all), aP(44, 0)   10.38   19.55   22.67 100.33  94.02 100.13 pr:   4430.13, r:    4430.13
UM TTTSOLUTION  4:  25 118(sub) 458(all), aP(44, 0)   15.92   18.87   25.81  91.13  91.13 104.86 pr:   7486.22, r:    7486.22
UM TTTSOLUTION  5:  26 116(sub) 453(all), mI(41, 2)    6.57    8.10   18.79  89.81  93.01  90.34 pr:    498.94, r:     997.88
UM TTTSOLUTION  6:  27 108(sub) 452(all), mP(33, 1)    6.57    8.05   18.83  90.68  93.35  90.13 pr:    995.02, r:     995.02
UM TTTSOLUTION  7:  28 119(sub) 447(all), aP(44, 0)   10.60   15.45   31.75  95.84  91.92 106.88 pr:   4936.13, r:    4936.13
Peak table: 500(sub) 1802(all)
Best cell:   114 indexed, Niggli aP(31, 0):    10.56    15.39    15.87    78.64    80.11    88.40 prim:   2491.50, red:    2491.50
UM TTTSOLUTION  1:  29 114(sub) 486(all), aP(31, 0)   10.56   15.39   15.87  78.64  80.11  88.40 pr:   2491.50, r:    2491.50
UM TTTSOLUTION  2:  30 108(sub) 482(all), aP(31, 0)   10.55   15.79   21.24  86.50  83.94  79.78 pr:   3461.63, r:    3461.63
UM TTTSOLUTION  3:  31 115(sub) 464(all), aP(44, 0)   10.38   19.55   22.67 100.33  94.02 100.13 pr:   4430.13, r:    4430.13
UM TTTSOLUTION  4:  32 116(sub) 453(all), mI(41, 2)    6.57    8.10   18.79  89.81  93.01  90.34 pr:    498.94, r:     997.88
UM TTTSOLUTION  5:  33 108(sub) 452(all), mP(33, 1)    6.57    8.05   18.83  90.68  93.35  90.13 pr:    995.02, r:     995.02
UM TTTSOLUTION  6:  34 119(sub) 447(all), aP(44, 0)   10.60   15.45   31.75  95.84  91.92 106.88 pr:   4936.13, r:    4936.13
UM TTTSOLUTION  7:  35 115(sub) 446(all), mP(34, 1)    6.58   23.94   18.85  89.35  93.04  90.10 pr:   2962.77, r:    2962.77
Peak table: 500(sub) 1802(all)
Best cell:   114 indexed, Niggli aP(31, 0):    10.56    15.39    15.87    78.64    80.11    88.40 prim:   2491.50, red:    2491.50
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  36 114(sub) 486(all), aP(31, 0)   10.56   15.39   15.87  78.64  80.11  88.40 pr:   2491.50, r:    2491.50
UM TTTSOLUTION  2:  37 108(sub) 482(all), aP(31, 0)   10.55   15.79   21.24  86.50  83.94  79.78 pr:   3461.63, r:    3461.63
UM TTTSOLUTION  3:  38 115(sub) 464(all), aP(44, 0)   10.38   19.55   22.67 100.33  94.02 100.13 pr:   4430.13, r:    4430.13
UM TTTSOLUTION  4:  39 116(sub) 453(all), mI(41, 2)    6.57    8.10   18.79  89.81  93.01  90.34 pr:    498.94, r:     997.88
UM TTTSOLUTION  5:  40 108(sub) 452(all), mP(33, 1)    6.57    8.05   18.83  90.68  93.35  90.13 pr:    995.02, r:     995.02
UM TTTSOLUTION  6:  41 104(sub) 448(all), aP(31, 0)   21.32   27.56   28.34  84.51  75.44  79.31 pr:  15818.23, r:   15818.23
UM TTTSOLUTION  7:  42 119(sub) 447(all), aP(44, 0)   10.60   15.45   31.75  95.84  91.92 106.88 pr:   4936.13, r:    4936.13
Peak table: 500(sub) 1802(all)
Best cell:   114 indexed, Niggli aP(31, 0):    10.56    15.39    15.87    78.64    80.11    88.40 prim:   2491.50, red:    2491.50
UM TTTSOLUTION  1:  43 114(sub) 486(all), aP(31, 0)   10.56   15.39   15.87  78.64  80.11  88.40 pr:   2491.50, r:    2491.50
UM TTTSOLUTION  2:  44 108(sub) 482(all), aP(31, 0)   10.55   15.79   21.24  86.50  83.94  79.78 pr:   3461.63, r:    3461.63
UM TTTSOLUTION  3:  45 115(sub) 464(all), aP(44, 0)   10.38   19.55   22.67 100.33  94.02 100.13 pr:   4430.13, r:    4430.13
UM TTTSOLUTION  4:  46 116(sub) 453(all), mI(41, 2)    6.57    8.10   18.79  89.81  93.01  90.34 pr:    498.94, r:     997.88
UM TTTSOLUTION  5:  47 108(sub) 452(all), mP(33, 1)    6.57    8.05   18.83  90.68  93.35  90.13 pr:    995.02, r:     995.02
UM TTTSOLUTION  6:  48 104(sub) 448(all), aP(31, 0)   21.32   27.56   28.34  84.51  75.44  79.31 pr:  15818.23, r:   15818.23
UM TTTSOLUTION  7:  49 119(sub) 447(all), aP(44, 0)   10.60   15.45   31.75  95.84  91.92 106.88 pr:   4936.13, r:    4936.13
Peak table: 500(sub) 1802(all)
Best cell:   114 indexed, Niggli aP(31, 0):    10.56    15.39    15.87    78.64    80.11    88.40 prim:   2491.50, red:    2491.50
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  50 114(sub) 486(all), aP(31, 0)   10.56   15.39   15.87  78.64  80.11  88.40 pr:   2491.50, r:    2491.50
UM TTTSOLUTION  2:  51 108(sub) 482(all), aP(31, 0)   10.55   15.79   21.24  86.50  83.94  79.78 pr:   3461.63, r:    3461.63
UM TTTSOLUTION  3:  52 115(sub) 464(all), aP(44, 0)   10.38   19.55   22.67 100.33  94.02 100.13 pr:   4430.13, r:    4430.13
UM TTTSOLUTION  4:  53 116(sub) 453(all), mI(41, 2)    6.57    8.10   18.79  89.81  93.01  90.34 pr:    498.94, r:     997.88
UM TTTSOLUTION  5:  54 108(sub) 452(all), mP(33, 1)    6.57    8.05   18.83  90.68  93.35  90.13 pr:    995.02, r:     995.02
UM TTTSOLUTION  6:  55 99(sub) 450(all), aP(31, 0)   17.91   21.30   28.35  75.42  73.26  76.72 pr:   9876.83, r:    9876.83
UM TTTSOLUTION  7:  56 108(sub) 448(all), aP(44, 0)   10.55   21.26   33.72  97.05  96.72  95.96 pr:   7397.34, r:    7397.34
Peak table: 500(sub) 1802(all)
Best cell:   114 indexed, Niggli aP(31, 0):    10.56    15.39    15.87    78.64    80.11    88.40 prim:   2491.50, red:    2491.50
UM TTTSOLUTION  1:  57 114(sub) 486(all), aP(31, 0)   10.56   15.39   15.87  78.64  80.11  88.40 pr:   2491.50, r:    2491.50
UM TTTSOLUTION  2:  58 108(sub) 482(all), aP(31, 0)   10.55   15.79   21.24  86.50  83.94  79.78 pr:   3461.63, r:    3461.63
UM TTTSOLUTION  3:  59 115(sub) 464(all), aP(44, 0)   10.38   19.55   22.67 100.33  94.02 100.13 pr:   4430.13, r:    4430.13
UM TTTSOLUTION  4:  60 109(sub) 455(all), aP(44, 0)   17.31   20.51   27.97 100.33  94.30 112.74 pr:   8896.31, r:    8896.31
UM TTTSOLUTION  5:  61 116(sub) 453(all), mI(41, 2)    6.57    8.10   18.79  89.81  93.01  90.34 pr:    498.94, r:     997.88
UM TTTSOLUTION  6:  62 108(sub) 452(all), mP(33, 1)    6.57    8.05   18.83  90.68  93.35  90.13 pr:    995.02, r:     995.02
UM TTTSOLUTION  7:  63 108(sub) 448(all), aP(44, 0)   10.55   21.26   33.72  97.05  96.72  95.96 pr:   7397.34, r:    7397.34
Peak table: 500(sub) 1802(all)
Best cell:   114 indexed, Niggli aP(31, 0):    10.56    15.39    15.87    78.64    80.11    88.40 prim:   2491.50, red:    2491.50
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  64 114(sub) 486(all), aP(31, 0)   10.56   15.39   15.87  78.64  80.11  88.40 pr:   2491.50, r:    2491.50
UM TTTSOLUTION  2:  65 108(sub) 482(all), aP(31, 0)   10.55   15.79   21.24  86.50  83.94  79.78 pr:   3461.63, r:    3461.63
UM TTTSOLUTION  3:  66 115(sub) 464(all), aP(44, 0)   10.38   19.55   22.67 100.33  94.02 100.13 pr:   4430.13, r:    4430.13
UM TTTSOLUTION  4:  67 109(sub) 455(all), aP(44, 0)   17.31   20.51   27.97 100.33  94.30 112.74 pr:   8896.31, r:    8896.31
UM TTTSOLUTION  5:  68 116(sub) 453(all), mI(41, 2)    6.57    8.10   18.79  89.81  93.01  90.34 pr:    498.94, r:     997.88
UM TTTSOLUTION  6:  69 108(sub) 452(all), mP(33, 1)    6.57    8.05   18.83  90.68  93.35  90.13 pr:    995.02, r:     995.02
UM TTTSOLUTION  7:  70 108(sub) 448(all), aP(44, 0)   10.55   21.26   33.72  97.05  96.72  95.96 pr:   7397.34, r:    7397.34
Peak table: 500(sub) 1802(all)
Best cell:   114 indexed, Niggli aP(31, 0):    10.56    15.39    15.87    78.64    80.11    88.40 prim:   2491.50, red:    2491.50
UM TTTSOLUTION  1:  71 114(sub) 486(all), aP(31, 0)   10.56   15.39   15.87  78.64  80.11  88.40 pr:   2491.50, r:    2491.50
UM TTTSOLUTION  2:  72 108(sub) 482(all), aP(31, 0)   10.55   15.79   21.24  86.50  83.94  79.78 pr:   3461.63, r:    3461.63
UM TTTSOLUTION  3:  73 115(sub) 464(all), aP(44, 0)   10.38   19.55   22.67 100.33  94.02 100.13 pr:   4430.13, r:    4430.13
UM TTTSOLUTION  4:  74 109(sub) 455(all), aP(44, 0)   17.31   20.51   27.97 100.33  94.30 112.74 pr:   8896.31, r:    8896.31
UM TTTSOLUTION  5:  75 116(sub) 453(all), mI(41, 2)    6.57    8.10   18.79  89.81  93.01  90.34 pr:    498.94, r:     997.88
UM TTTSOLUTION  6:  76 108(sub) 452(all), mP(33, 1)    6.57    8.05   18.83  90.68  93.35  90.13 pr:    995.02, r:     995.02
UM TTTSOLUTION  7:  77 108(sub) 448(all), aP(44, 0)   10.55   21.26   33.72  97.05  96.72  95.96 pr:   7397.34, r:    7397.34
Peak table: 500(sub) 1802(all)
Best cell:   114 indexed, Niggli aP(31, 0):    10.56    15.39    15.87    78.64    80.11    88.40 prim:   2491.50, red:    2491.50
Make subset: 0.00027
Make T-vectors: 0.06645
Make unit cell: 0.24639
UM TTT INFO: Volume check
Primitive unit cell refinement volume check
   UB - matrix:
      -0.000362    0.000421    0.001476   (  0.000002    0.000001    0.000002 )
       0.001210    0.001424   -0.000643   (  0.000002    0.000001    0.000002 )
      -0.002055    0.000753   -0.000312   (  0.000002    0.000001    0.000003 )
   M - matrix:
       0.000006    0.000000   -0.000001   (  0.000000    0.000000    0.000000 )
       0.000000    0.000003   -0.000001   (  0.000000    0.000000    0.000000 )
      -0.000001   -0.000001    0.000003   (  0.000000    0.000000    0.000000 )
    unit cell:
      10.562(10) 15.373(14) 15.84(2)       
      78.73(10)  80.12(10)  88.39(7) 
      V = 2485(5) 
   UB - matrix:
      -0.000365    0.000422    0.001478   (  0.000002    0.000001    0.000002 )
       0.001210    0.001423   -0.000641   (  0.000002    0.000001    0.000002 )
      -0.002055    0.000754   -0.000314   (  0.000002    0.000001    0.000003 )
   M - matrix:
       0.000006    0.000000   -0.000001   (  0.000000    0.000000    0.000000 )
       0.000000    0.000003   -0.000001   (  0.000000    0.000000    0.000000 )
      -0.000001   -0.000001    0.000003   (  0.000000    0.000000    0.000000 )
    unit cell:
      10.561(9) 15.366(14) 15.81(2)       
      78.82(10) 80.12(10)  88.36(7) 
      V = 2480(4) 
   UB - matrix:
      -0.000367    0.000423    0.001481   (  0.000002    0.000001    0.000002 )
       0.001211    0.001424   -0.000642   (  0.000002    0.000001    0.000002 )
      -0.002054    0.000754   -0.000315   (  0.000002    0.000001    0.000003 )
   M - matrix:
       0.000006    0.000000   -0.000001   (  0.000000    0.000000    0.000000 )
       0.000000    0.000003   -0.000001   (  0.000000    0.000000    0.000000 )
      -0.000001   -0.000001    0.000003   (  0.000000    0.000000    0.000000 )
    unit cell:
      10.561(9) 15.354(14) 15.78(2)       
      78.82(10) 80.09(10)  88.37(7) 
      V = 2473(4) 
UM TTT INFO: Smaller volume found! Before: 2473.17 after: 494.63
UB fit with 476 obs out of 1802 (total:1802,skipped:0) (26.42%)
   UB - matrix:
       0.000635    0.003385   -0.001115   (  0.000002    0.000001    0.000002 )
      -0.003491    0.000140   -0.000569   (  0.000002    0.000001    0.000002 )
      -0.001824    0.000124    0.002369   (  0.000002    0.000001    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:
       6.575(3)  8.002(4) 10.558(5)       
      68.05(5)  74.64(4)  89.80(4)  
      V = 493.9(4) 
UM TTT INFO: Updated best solution
UM TTTSOLUTION 1:  71 132(sub) 476(all), mI(41, 2)    6.56    8.05   18.76  89.76  93.05  90.34 pr:    494.63, r:     989.27
Primitive unit cell refinement
UB fit with 476 obs out of 1802 (total:1802,skipped:0) (26.42%)
   UB - matrix:
       0.000635    0.003385   -0.001115   (  0.000002    0.000001    0.000002 )
      -0.003491    0.000140   -0.000569   (  0.000002    0.000001    0.000002 )
      -0.001824    0.000124    0.002369   (  0.000002    0.000001    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:
       6.575(3)  8.002(4) 10.558(5)       
      68.05(5)  74.64(4)  89.80(4)  
      V = 493.9(4) 
   No constraint
   UB - matrix:
      -0.000083    0.002838    0.000557   (  0.000001    0.000002    0.000000 )
       0.003771   -0.000151    0.000281   (  0.000001    0.000002    0.000000 )
       0.000628    0.001327   -0.001182   (  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:
      -0.000083    0.002838    0.000557   (  0.000001    0.000002    0.000000 )
       0.003771   -0.000151    0.000281   (  0.000001    0.000002    0.000000 )
       0.000628    0.001327   -0.001182   (  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 453 obs out of 1802 (total:1802,skipped:0) (25.14%)
    unit cell:
       6.574(2)  8.002(3) 18.802(6)       
      89.58(3)  93.06(3)  90.16(3)  
      V = 987.7(6) 
    unit cell:
       6.5956(13)  7.978(5)  18.796(4)       
      90.0        92.983(17) 90.0      
      V = 987.7(7) 
um TTT end at 0.519107 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 1726737835!
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:   1 101(sub) 491(all), aP(31, 0)   10.36   10.84   13.86  75.89  78.40  86.71 pr:   1479.21, r:    1479.21
UM TTTSOLUTION  2:   2 88(sub) 434(all), mI(41, 2)    6.53    8.02   18.94  89.74  92.23  89.01 pr:    495.80, r:     991.60
Peak table: 500(sub) 1802(all)
Best cell:   101 indexed, Niggli aP(31, 0):    10.36    10.84    13.86    75.89    78.40    86.71 prim:   1479.21, red:    1479.21
UM TTTSOLUTION  1:   3 101(sub) 491(all), aP(31, 0)   10.36   10.84   13.86  75.89  78.40  86.71 pr:   1479.21, r:    1479.21
UM TTTSOLUTION  2:   4 103(sub) 486(all), aP(31, 0)   10.56   15.37   15.74  79.08  79.63  88.17 pr:   2467.35, r:    2467.35
UM TTTSOLUTION  3:   5 107(sub) 471(all), aP(31, 0)   10.55   14.56   24.00  78.05  82.11  73.86 pr:   3452.85, r:    3452.85
UM TTTSOLUTION  4:   6 100(sub) 452(all), aP(44, 0)   10.55   24.02   25.65  94.63  91.41  98.05 pr:   6412.16, r:    6412.16
UM TTTSOLUTION  5:   7 88(sub) 434(all), mI(41, 2)    6.53    8.02   18.94  89.74  92.23  89.01 pr:    495.80, r:     991.60
UM TTTSOLUTION  6:   8 99(sub) 429(all), aP(31, 0)   15.76   18.90   36.30  89.70  82.86  75.53 pr:  10387.34, r:   10387.34
UM TTTSOLUTION  7:   9 92(sub) 416(all), aP(31, 0)   27.52   27.55   39.59  83.95  72.31  75.56 pr:  27672.59, r:   27672.59
Peak table: 500(sub) 1802(all)
Best cell:   101 indexed, Niggli aP(31, 0):    10.36    10.84    13.86    75.89    78.40    86.71 prim:   1479.21, red:    1479.21
UM TTTSOLUTION  1:  10 101(sub) 491(all), aP(31, 0)   10.36   10.84   13.86  75.89  78.40  86.71 pr:   1479.21, r:    1479.21
UM TTTSOLUTION  2:  11 103(sub) 486(all), aP(31, 0)   10.56   15.37   15.74  79.08  79.63  88.17 pr:   2467.35, r:    2467.35
UM TTTSOLUTION  3:  12 107(sub) 471(all), aP(31, 0)   10.55   14.56   24.00  78.05  82.11  73.86 pr:   3452.85, r:    3452.85
UM TTTSOLUTION  4:  13 100(sub) 452(all), aP(44, 0)   10.55   24.02   25.65  94.63  91.41  98.05 pr:   6412.16, r:    6412.16
UM TTTSOLUTION  5:  14 88(sub) 434(all), mI(41, 2)    6.53    8.02   18.94  89.74  92.23  89.01 pr:    495.80, r:     991.60
UM TTTSOLUTION  6:  15 99(sub) 429(all), aP(31, 0)   15.76   18.90   36.30  89.70  82.86  75.53 pr:  10387.34, r:   10387.34
UM TTTSOLUTION  7:  16 92(sub) 416(all), aP(31, 0)   27.52   27.55   39.59  83.95  72.31  75.56 pr:  27672.59, r:   27672.59
Peak table: 500(sub) 1802(all)
Best cell:   101 indexed, Niggli aP(31, 0):    10.36    10.84    13.86    75.89    78.40    86.71 prim:   1479.21, red:    1479.21
UM TTTSOLUTION  1:  17 101(sub) 491(all), aP(31, 0)   10.36   10.84   13.86  75.89  78.40  86.71 pr:   1479.21, r:    1479.21
UM TTTSOLUTION  2:  18 103(sub) 486(all), aP(31, 0)   10.56   15.37   15.74  79.08  79.63  88.17 pr:   2467.35, r:    2467.35
UM TTTSOLUTION  3:  19 107(sub) 471(all), aP(31, 0)   10.55   14.56   24.00  78.05  82.11  73.86 pr:   3452.85, r:    3452.85
UM TTTSOLUTION  4:  20 100(sub) 452(all), aP(44, 0)   10.55   24.02   25.65  94.63  91.41  98.05 pr:   6412.16, r:    6412.16
UM TTTSOLUTION  5:  21 88(sub) 434(all), mI(41, 2)    6.53    8.02   18.94  89.74  92.23  89.01 pr:    495.80, r:     991.60
UM TTTSOLUTION  6:  22 99(sub) 429(all), aP(31, 0)   15.76   18.90   36.30  89.70  82.86  75.53 pr:  10387.34, r:   10387.34
UM TTTSOLUTION  7:  23 92(sub) 416(all), aP(31, 0)   27.52   27.55   39.59  83.95  72.31  75.56 pr:  27672.59, r:   27672.59
Peak table: 500(sub) 1802(all)
Best cell:   101 indexed, Niggli aP(31, 0):    10.36    10.84    13.86    75.89    78.40    86.71 prim:   1479.21, red:    1479.21
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  24 101(sub) 491(all), aP(31, 0)   10.36   10.84   13.86  75.89  78.40  86.71 pr:   1479.21, r:    1479.21
UM TTTSOLUTION  2:  25 107(sub) 471(all), aP(31, 0)   10.55   14.56   24.00  78.05  82.11  73.86 pr:   3452.85, r:    3452.85
UM TTTSOLUTION  3:  26 100(sub) 453(all), mI(41, 2)    6.56    8.02   18.75  89.47  92.78  90.41 pr:    492.49, r:     984.98
UM TTTSOLUTION  4:  27 100(sub) 452(all), aP(44, 0)   10.55   24.02   25.65  94.63  91.41  98.05 pr:   6412.16, r:    6412.16
UM TTTSOLUTION  5:  28 96(sub) 446(all), mC(39, 2)   27.98    8.00   22.37  90.24  99.28  89.54 pr:   2472.03, r:    4944.06
UM TTTSOLUTION  6:  29 95(sub) 441(all), mC(39, 2)   19.57    8.02   13.11  89.44 106.76  89.57 pr:    984.45, r:    1968.90
UM TTTSOLUTION  7:  30 100(sub) 438(all), aP(31, 0)   24.54   24.74   32.11  73.36  84.56  68.00 pr:  17314.10, r:   17314.10
Peak table: 500(sub) 1802(all)
Best cell:   101 indexed, Niggli aP(31, 0):    10.36    10.84    13.86    75.89    78.40    86.71 prim:   1479.21, red:    1479.21
UM TTTSOLUTION  1:  31 101(sub) 491(all), aP(31, 0)   10.36   10.84   13.86  75.89  78.40  86.71 pr:   1479.21, r:    1479.21
UM TTTSOLUTION  2:  32 107(sub) 471(all), aP(31, 0)   10.55   14.56   24.00  78.05  82.11  73.86 pr:   3452.85, r:    3452.85
UM TTTSOLUTION  3:  33 100(sub) 453(all), mI(41, 2)    6.56    8.02   18.75  89.47  92.78  90.41 pr:    492.49, r:     984.98
UM TTTSOLUTION  4:  34 96(sub) 446(all), mC(39, 2)   27.98    8.00   22.37  90.24  99.28  89.54 pr:   2472.03, r:    4944.06
UM TTTSOLUTION  5:  35 95(sub) 441(all), mC(39, 2)   19.57    8.02   13.11  89.44 106.76  89.57 pr:    984.45, r:    1968.90
UM TTTSOLUTION  6:  36 102(sub) 440(all), mP(35, 1)   19.73    8.03   20.25  89.56 111.99  90.36 pr:   2976.05, r:    2976.05
UM TTTSOLUTION  7:  37 100(sub) 438(all), aP(31, 0)   24.54   24.74   32.11  73.36  84.56  68.00 pr:  17314.10, r:   17314.10
Peak table: 500(sub) 1802(all)
Best cell:   101 indexed, Niggli aP(31, 0):    10.36    10.84    13.86    75.89    78.40    86.71 prim:   1479.21, red:    1479.21
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  38 100(sub) 453(all), mI(41, 2)    6.56    8.02   18.75  89.47  92.78  90.41 pr:    492.49, r:     984.98
UM TTTSOLUTION  2:  39 107(sub) 471(all), aP(31, 0)   10.55   14.56   24.00  78.05  82.11  73.86 pr:   3452.85, r:    3452.85
UM TTTSOLUTION  3:  40 112(sub) 448(all), mC(39, 2)   27.93    8.01   22.38  90.26  99.31  89.42 pr:   2469.04, r:    4938.08
UM TTTSOLUTION  4:  41 108(sub) 444(all), aP(31, 0)   18.91   22.45   25.74  78.52  75.89  83.13 pr:  10358.73, r:   10358.73
UM TTTSOLUTION  5:  42 110(sub) 443(all), aP(44, 0)   13.85   15.63   19.79 109.59 101.26  91.27 pr:   3942.23, r:    3942.23
UM TTTSOLUTION  6:  43 111(sub) 442(all), mI(39, 2)   13.14    7.99   19.60  89.64 106.48  89.87 pr:    986.21, r:    1972.42
UM TTTSOLUTION  7:  44 123(sub) 439(all), mC(27, 2)   20.25    7.99   19.71  89.74 111.93  89.82 pr:   1479.13, r:    2958.26
Peak table: 500(sub) 1802(all)
Best cell:   100 indexed, Niggli mI(41, 2):     6.56     8.02    18.75    89.47    92.78    90.41 prim:    492.49, red:     984.98
UM TTTSOLUTION  1:  45 100(sub) 453(all), mI(41, 2)    6.56    8.02   18.75  89.47  92.78  90.41 pr:    492.49, r:     984.98
UM TTTSOLUTION  2:  46 107(sub) 471(all), aP(31, 0)   10.55   14.56   24.00  78.05  82.11  73.86 pr:   3452.85, r:    3452.85
UM TTTSOLUTION  3:  47 112(sub) 448(all), mC(39, 2)   27.93    8.01   22.38  90.26  99.31  89.42 pr:   2469.04, r:    4938.08
UM TTTSOLUTION  4:  48 108(sub) 444(all), aP(31, 0)   18.91   22.45   25.74  78.52  75.89  83.13 pr:  10358.73, r:   10358.73
UM TTTSOLUTION  5:  49 110(sub) 443(all), aP(44, 0)   13.85   15.63   19.79 109.59 101.26  91.27 pr:   3942.23, r:    3942.23
UM TTTSOLUTION  6:  50 111(sub) 442(all), mI(39, 2)   13.14    7.99   19.60  89.64 106.48  89.87 pr:    986.21, r:    1972.42
UM TTTSOLUTION  7:  51 123(sub) 439(all), mC(27, 2)   20.25    7.99   19.71  89.74 111.93  89.82 pr:   1479.13, r:    2958.26
Peak table: 500(sub) 1802(all)
Best cell:   100 indexed, Niggli mI(41, 2):     6.56     8.02    18.75    89.47    92.78    90.41 prim:    492.49, red:     984.98
UM TTTSOLUTION  1:  52 116(sub) 453(all), mI(41, 2)    6.56    7.98   18.80  89.78  93.18  90.17 pr:    491.26, r:     982.52
UM TTTSOLUTION  2:  53 107(sub) 471(all), aP(31, 0)   10.55   14.56   24.00  78.05  82.11  73.86 pr:   3452.85, r:    3452.85
UM TTTSOLUTION  3:  54 124(sub) 449(all), aP(31, 0)   13.82   18.36   21.83  66.73  75.77  81.42 pr:   4924.81, r:    4924.81
UM TTTSOLUTION  4:  55 112(sub) 448(all), mC(39, 2)   27.93    8.01   22.38  90.26  99.31  89.42 pr:   2469.04, r:    4938.08
UM TTTSOLUTION  5:  56 113(sub) 448(all), aP(31, 0)   18.91   22.46   28.34  82.17  88.53  83.12 pr:  11839.15, r:   11839.15
UM TTTSOLUTION  6:  57 116(sub) 445(all), aP(44, 0)   15.52   18.36   21.33 106.15  97.32 107.06 pr:   5433.65, r:    5433.65
UM TTTSOLUTION  7:  58 108(sub) 444(all), aP(31, 0)   18.91   22.45   25.74  78.52  75.89  83.13 pr:  10358.73, r:   10358.73
Peak table: 500(sub) 1802(all)
Best cell:   116 indexed, Niggli mI(41, 2):     6.56     7.98    18.80    89.78    93.18    90.17 prim:    491.26, red:     982.52
UM TTTSOLUTION  1:  59 116(sub) 453(all), mI(41, 2)    6.56    7.98   18.80  89.78  93.18  90.17 pr:    491.26, r:     982.52
UM TTTSOLUTION  2:  60 111(sub) 469(all), aP(44, 0)   10.57   18.48   21.26 105.95  96.01  93.39 pr:   3953.46, r:    3953.46
UM TTTSOLUTION  3:  61 107(sub) 471(all), aP(31, 0)   10.55   14.56   24.00  78.05  82.11  73.86 pr:   3452.85, r:    3452.85
UM TTTSOLUTION  4:  62 124(sub) 449(all), aP(31, 0)   13.82   18.36   21.83  66.73  75.77  81.42 pr:   4924.81, r:    4924.81
UM TTTSOLUTION  5:  63 112(sub) 448(all), mC(39, 2)   27.93    8.01   22.38  90.26  99.31  89.42 pr:   2469.04, r:    4938.08
UM TTTSOLUTION  6:  64 113(sub) 448(all), aP(31, 0)   18.91   22.46   28.34  82.17  88.53  83.12 pr:  11839.15, r:   11839.15
UM TTTSOLUTION  7:  65 116(sub) 445(all), aP(44, 0)   15.52   18.36   21.33 106.15  97.32 107.06 pr:   5433.65, r:    5433.65
Peak table: 500(sub) 1802(all)
Best cell:   116 indexed, Niggli mI(41, 2):     6.56     7.98    18.80    89.78    93.18    90.17 prim:    491.26, red:     982.52
UM TTTSOLUTION  1:  66 116(sub) 453(all), mI(41, 2)    6.56    7.98   18.80  89.78  93.18  90.17 pr:    491.26, r:     982.52
UM TTTSOLUTION  2:  67 111(sub) 469(all), aP(44, 0)   10.57   18.48   21.26 105.95  96.01  93.39 pr:   3953.46, r:    3953.46
UM TTTSOLUTION  3:  68 107(sub) 471(all), aP(31, 0)   10.55   14.56   24.00  78.05  82.11  73.86 pr:   3452.85, r:    3452.85
UM TTTSOLUTION  4:  69 124(sub) 449(all), aP(31, 0)   13.82   18.36   21.83  66.73  75.77  81.42 pr:   4924.81, r:    4924.81
UM TTTSOLUTION  5:  70 112(sub) 448(all), mC(39, 2)   27.93    8.01   22.38  90.26  99.31  89.42 pr:   2469.04, r:    4938.08
UM TTTSOLUTION  6:  71 113(sub) 448(all), aP(31, 0)   18.91   22.46   28.34  82.17  88.53  83.12 pr:  11839.15, r:   11839.15
UM TTTSOLUTION  7:  72 116(sub) 445(all), aP(44, 0)   15.52   18.36   21.33 106.15  97.32 107.06 pr:   5433.65, r:    5433.65
Peak table: 500(sub) 1802(all)
Best cell:   116 indexed, Niggli mI(41, 2):     6.56     7.98    18.80    89.78    93.18    90.17 prim:    491.26, red:     982.52
UM TTTSOLUTION  1:  73 116(sub) 453(all), mI(41, 2)    6.56    7.98   18.80  89.78  93.18  90.17 pr:    491.26, r:     982.52
UM TTTSOLUTION  2:  74 111(sub) 469(all), aP(44, 0)   10.57   18.48   21.26 105.95  96.01  93.39 pr:   3953.46, r:    3953.46
UM TTTSOLUTION  3:  75 107(sub) 471(all), aP(31, 0)   10.55   14.56   24.00  78.05  82.11  73.86 pr:   3452.85, r:    3452.85
UM TTTSOLUTION  4:  76 124(sub) 449(all), aP(31, 0)   13.82   18.36   21.83  66.73  75.77  81.42 pr:   4924.81, r:    4924.81
UM TTTSOLUTION  5:  77 112(sub) 448(all), mC(39, 2)   27.93    8.01   22.38  90.26  99.31  89.42 pr:   2469.04, r:    4938.08
UM TTTSOLUTION  6:  78 113(sub) 448(all), aP(31, 0)   18.91   22.46   28.34  82.17  88.53  83.12 pr:  11839.15, r:   11839.15
UM TTTSOLUTION  7:  79 116(sub) 445(all), aP(44, 0)   15.52   18.36   21.33 106.15  97.32 107.06 pr:   5433.65, r:    5433.65
Peak table: 500(sub) 1802(all)
Best cell:   116 indexed, Niggli mI(41, 2):     6.56     7.98    18.80    89.78    93.18    90.17 prim:    491.26, red:     982.52
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  80 111(sub) 480(all), aP(44, 0)   10.56   14.59   15.37 117.63  91.83 106.35 pr:   1975.21, r:    1975.21
UM TTTSOLUTION  2:  81 107(sub) 471(all), aP(31, 0)   10.55   14.56   24.00  78.05  82.11  73.86 pr:   3452.85, r:    3452.85
UM TTTSOLUTION  3:  82 111(sub) 469(all), aP(44, 0)   10.57   18.48   21.26 105.95  96.01  93.39 pr:   3953.46, r:    3953.46
UM TTTSOLUTION  4:  83 112(sub) 457(all), aP(31, 0)   14.58   17.24   18.89  82.60  70.29  89.32 pr:   4431.18, r:    4431.18
UM TTTSOLUTION  5:  84 116(sub) 453(all), mI(41, 2)    6.56    7.98   18.80  89.78  93.18  90.17 pr:    491.26, r:     982.52
UM TTTSOLUTION  6:  85 124(sub) 449(all), aP(31, 0)   13.82   18.36   21.83  66.73  75.77  81.42 pr:   4924.81, r:    4924.81
UM TTTSOLUTION  7:  86 112(sub) 448(all), mC(39, 2)   27.93    8.01   22.38  90.26  99.31  89.42 pr:   2469.04, r:    4938.08
Peak table: 500(sub) 1802(all)
Best cell:   111 indexed, Niggli aP(44, 0):    10.56    14.59    15.37   117.63    91.83   106.35 prim:   1975.21, red:    1975.21
UM TTTSOLUTION  1:  87 111(sub) 480(all), aP(44, 0)   10.56   14.59   15.37 117.63  91.83 106.35 pr:   1975.21, r:    1975.21
UM TTTSOLUTION  2:  88 107(sub) 471(all), aP(31, 0)   10.55   14.56   24.00  78.05  82.11  73.86 pr:   3452.85, r:    3452.85
UM TTTSOLUTION  3:  89 111(sub) 469(all), aP(44, 0)   10.57   18.48   21.26 105.95  96.01  93.39 pr:   3953.46, r:    3953.46
UM TTTSOLUTION  4:  90 112(sub) 457(all), aP(31, 0)   14.58   17.24   18.89  82.60  70.29  89.32 pr:   4431.18, r:    4431.18
UM TTTSOLUTION  5:  91 116(sub) 453(all), mI(41, 2)    6.56    7.98   18.80  89.78  93.18  90.17 pr:    491.26, r:     982.52
UM TTTSOLUTION  6:  92 124(sub) 449(all), aP(31, 0)   13.82   18.36   21.83  66.73  75.77  81.42 pr:   4924.81, r:    4924.81
UM TTTSOLUTION  7:  93 114(sub) 449(all), aP(31, 0)   15.65   18.90   21.85  86.73  71.42  75.33 pr:   5921.25, r:    5921.25
Peak table: 500(sub) 1802(all)
Best cell:   111 indexed, Niggli aP(44, 0):    10.56    14.59    15.37   117.63    91.83   106.35 prim:   1975.21, red:    1975.21
UM TTTSOLUTION  1:  94 111(sub) 480(all), aP(44, 0)   10.56   14.59   15.37 117.63  91.83 106.35 pr:   1975.21, r:    1975.21
UM TTTSOLUTION  2:  95 107(sub) 471(all), aP(31, 0)   10.55   14.56   24.00  78.05  82.11  73.86 pr:   3452.85, r:    3452.85
UM TTTSOLUTION  3:  96 111(sub) 469(all), aP(44, 0)   10.57   18.48   21.26 105.95  96.01  93.39 pr:   3953.46, r:    3953.46
UM TTTSOLUTION  4:  97 112(sub) 457(all), aP(31, 0)   14.58   17.24   18.89  82.60  70.29  89.32 pr:   4431.18, r:    4431.18
UM TTTSOLUTION  5:  98 116(sub) 453(all), mI(41, 2)    6.56    7.98   18.80  89.78  93.18  90.17 pr:    491.26, r:     982.52
UM TTTSOLUTION  6:  99 124(sub) 449(all), aP(31, 0)   13.82   18.36   21.83  66.73  75.77  81.42 pr:   4924.81, r:    4924.81
UM TTTSOLUTION  7: 100 114(sub) 449(all), aP(31, 0)   15.65   18.90   21.85  86.73  71.42  75.33 pr:   5921.25, r:    5921.25
Peak table: 500(sub) 1802(all)
Best cell:   111 indexed, Niggli aP(44, 0):    10.56    14.59    15.37   117.63    91.83   106.35 prim:   1975.21, red:    1975.21
UM TTTSOLUTION  1: 101 111(sub) 480(all), aP(44, 0)   10.56   14.59   15.37 117.63  91.83 106.35 pr:   1975.21, r:    1975.21
UM TTTSOLUTION  2: 102 107(sub) 471(all), aP(31, 0)   10.55   14.56   24.00  78.05  82.11  73.86 pr:   3452.85, r:    3452.85
UM TTTSOLUTION  3: 103 112(sub) 457(all), aP(31, 0)   14.58   17.24   18.89  82.60  70.29  89.32 pr:   4431.18, r:    4431.18
UM TTTSOLUTION  4: 104 116(sub) 453(all), mI(41, 2)    6.56    7.98   18.80  89.78  93.18  90.17 pr:    491.26, r:     982.52
UM TTTSOLUTION  5: 105 124(sub) 449(all), aP(31, 0)   13.82   18.36   21.83  66.73  75.77  81.42 pr:   4924.81, r:    4924.81
UM TTTSOLUTION  6: 106 114(sub) 449(all), aP(31, 0)   15.65   18.90   21.85  86.73  71.42  75.33 pr:   5921.25, r:    5921.25
UM TTTSOLUTION  7: 107 105(sub) 447(all), mC(39, 2)   19.59    8.01   19.74  89.72 106.45  89.60 pr:   1485.57, r:    2971.14
Peak table: 500(sub) 1802(all)
Best cell:   111 indexed, Niggli aP(44, 0):    10.56    14.59    15.37   117.63    91.83   106.35 prim:   1975.21, red:    1975.21
Make subset: 0.00023
Make T-vectors: 0.07873
Make unit cell: 0.33156
UM TTT INFO: Volume check
Primitive unit cell refinement volume check
   UB - matrix:
       0.000748    0.001860    0.001539   (  0.000003    0.000004    0.000001 )
      -0.001373   -0.000805    0.000939   (  0.000002    0.000003    0.000001 )
       0.001978   -0.000388    0.000523   (  0.000003    0.000003    0.000001 )
   M - matrix:
       0.000006    0.000002    0.000001   (  0.000000    0.000000    0.000000 )
       0.000002    0.000004    0.000002   (  0.000000    0.000000    0.000000 )
       0.000001    0.000002    0.000004   (  0.000000    0.000000    0.000000 )
    unit cell:
       10.564(15) 14.549(19)  15.359(19)       
      117.57(13)  91.82(11)  106.26(12)  
      V = 1972(4) 
   UB - matrix:
       0.000751    0.001862    0.001540   (  0.000003    0.000004    0.000001 )
      -0.001375   -0.000806    0.000940   (  0.000002    0.000003    0.000001 )
       0.001973   -0.000394    0.000521   (  0.000003    0.000003    0.000001 )
   M - matrix:
       0.000006    0.000002    0.000001   (  0.000000    0.000000    0.000000 )
       0.000002    0.000004    0.000002   (  0.000000    0.000000    0.000000 )
       0.000001    0.000002    0.000004   (  0.000000    0.000000    0.000000 )
    unit cell:
       10.567(14) 14.516(19)  15.348(18)       
      117.52(13)  91.79(10)  106.25(12)  
      V = 1969(4) 
   UB - matrix:
       0.000752    0.001864    0.001540   (  0.000003    0.000004    0.000001 )
      -0.001376   -0.000806    0.000940   (  0.000002    0.000003    0.000001 )
       0.001970   -0.000398    0.000520   (  0.000003    0.000003    0.000001 )
   M - matrix:
       0.000006    0.000002    0.000001   (  0.000000    0.000000    0.000000 )
       0.000002    0.000004    0.000002   (  0.000000    0.000000    0.000000 )
       0.000001    0.000002    0.000004   (  0.000000    0.000000    0.000000 )
    unit cell:
       10.571(15) 14.494(19)  15.343(19)       
      117.50(13)  91.77(11)  106.24(12)  
      V = 1966(4) 
UM TTT INFO: Smaller volume found! Before: 1966.27 after: 491.57
UB fit with 476 obs out of 1802 (total:1802,skipped:0) (26.42%)
   UB - matrix:
       0.000648    0.003404   -0.001112   (  0.000003    0.000004    0.000001 )
      -0.003494    0.000134   -0.000570   (  0.000002    0.000003    0.000001 )
      -0.001836    0.000122    0.002368   (  0.000003    0.000003    0.000001 )
   M - matrix:
       0.000016    0.000001   -0.000003   (  0.000000    0.000000    0.000000 )
       0.000001    0.000012   -0.000004   (  0.000000    0.000000    0.000000 )
      -0.000003   -0.000004    0.000007   (  0.000000    0.000000    0.000000 )
    unit cell:
       6.574(3)  8.002(4) 10.559(5)       
      68.04(5)  74.64(4)  89.82(4)  
      V = 493.9(4) 
UM TTT INFO: Updated best solution
UM TTTSOLUTION 1: 101 132(sub) 476(all), mI(41, 2)    6.55    8.00   18.77  89.91  92.83  90.10 pr:    491.57, r:     983.13
Primitive unit cell refinement
UB fit with 476 obs out of 1802 (total:1802,skipped:0) (26.42%)
   UB - matrix:
       0.000648    0.003404   -0.001112   (  0.000003    0.000004    0.000001 )
      -0.003494    0.000134   -0.000570   (  0.000002    0.000003    0.000001 )
      -0.001836    0.000122    0.002368   (  0.000003    0.000003    0.000001 )
   M - matrix:
       0.000016    0.000001   -0.000003   (  0.000000    0.000000    0.000000 )
       0.000001    0.000012   -0.000004   (  0.000000    0.000000    0.000000 )
      -0.000003   -0.000004    0.000007   (  0.000000    0.000000    0.000000 )
    unit cell:
       6.574(3)  8.002(4) 10.559(5)       
      68.04(5)  74.64(4)  89.82(4)  
      V = 493.9(4) 
   No constraint
   UB - matrix:
      -0.000083    0.002838    0.000557   (  0.000001    0.000002    0.000000 )
       0.003768   -0.000148    0.000282   (  0.000001    0.000002    0.000000 )
       0.000631    0.001320   -0.001183   (  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:
      -0.000083    0.002838    0.000557   (  0.000001    0.000002    0.000000 )
       0.003768   -0.000148    0.000282   (  0.000001    0.000002    0.000000 )
       0.000631    0.001320   -0.001183   (  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 450 obs out of 1802 (total:1802,skipped:0) (24.97%)
    unit cell:
       6.577(2)  8.011(4) 18.793(6)       
      89.69(3)  93.03(3)  90.21(4)  
      V = 988.8(7) 
    unit cell:
       6.5854(18)  8.013(6) 18.761(5)       
      90.0        92.92(2)  90.0      
      V = 988.8(8) 
um TTT end at 0.617467 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 1726737838!
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 91(sub) 458(all), aP(31, 0)    6.58   10.59   15.49  73.38  79.52  74.71 pr:    990.84, r:     990.84
UM TTTSOLUTION  2:   2 93(sub) 461(all), aP(44, 0)    6.58   15.44   20.36 104.11  92.78 100.59 pr:   1962.29, r:    1962.29
UM TTTSOLUTION  3:   3 92(sub) 423(all), aP(31, 0)   14.56   21.11   43.42  88.88  89.93  73.69 pr:  12807.03, r:   12807.03
UM TTTSOLUTION  4:   4 89(sub) 421(all), aP(44, 0)    6.57   10.61   43.94  91.50  91.38 105.23 pr:   2953.47, r:    2953.47
UM TTTSOLUTION  5:   5 85(sub) 417(all), aP(44, 0)   10.94   22.06   45.68  98.13  90.52  95.25 pr:  10862.37, r:   10862.37
Peak table: 500(sub) 1802(all)
Best cell:    91 indexed, Niggli aP(31, 0):     6.58    10.59    15.49    73.38    79.52    74.71 prim:    990.84, red:     990.84
UM TTTSOLUTION  1:   6 102(sub) 458(all), aP(31, 0)    6.57   10.58   15.65  73.88  80.26  74.46 pr:   1001.62, r:    1001.62
UM TTTSOLUTION  2:   7 93(sub) 461(all), aP(44, 0)    6.58   15.44   20.36 104.11  92.78 100.59 pr:   1962.29, r:    1962.29
UM TTTSOLUTION  3:   8 94(sub) 435(all), aP(31, 0)    6.58   20.36   37.23  81.58  85.80  87.20 pr:   4915.47, r:    4915.47
UM TTTSOLUTION  4:   9 97(sub) 430(all), aP(44, 0)   10.59   20.73   40.80  91.33  90.64  97.39 pr:   8879.06, r:    8879.06
UM TTTSOLUTION  5:  10 92(sub) 423(all), aP(31, 0)   14.56   21.11   43.42  88.88  89.93  73.69 pr:  12807.03, r:   12807.03
UM TTTSOLUTION  6:  11 89(sub) 421(all), aP(44, 0)    6.57   10.61   43.94  91.50  91.38 105.23 pr:   2953.47, r:    2953.47
UM TTTSOLUTION  7:  12 85(sub) 417(all), aP(44, 0)   10.94   22.06   45.68  98.13  90.52  95.25 pr:  10862.37, r:   10862.37
Peak table: 500(sub) 1802(all)
Best cell:   102 indexed, Niggli aP(31, 0):     6.57    10.58    15.65    73.88    80.26    74.46 prim:   1001.62, red:    1001.62
UM TTTSOLUTION  1:  13 102(sub) 458(all), aP(31, 0)    6.57   10.58   15.65  73.88  80.26  74.46 pr:   1001.62, r:    1001.62
UM TTTSOLUTION  2:  14 93(sub) 461(all), aP(44, 0)    6.58   15.44   20.36 104.11  92.78 100.59 pr:   1962.29, r:    1962.29
UM TTTSOLUTION  3:  15 99(sub) 453(all), aP(31, 0)    6.58   15.46   24.66  87.06  87.67  79.39 pr:   2459.84, r:    2459.84
UM TTTSOLUTION  4:  16 92(sub) 437(all), aP(44, 0)   10.91   22.05   31.03  92.31  93.63  94.95 pr:   7411.52, r:    7411.52
UM TTTSOLUTION  5:  17 94(sub) 435(all), aP(31, 0)    6.58   20.36   37.23  81.58  85.80  87.20 pr:   4915.47, r:    4915.47
UM TTTSOLUTION  6:  18 97(sub) 430(all), aP(44, 0)   10.59   20.73   40.80  91.33  90.64  97.39 pr:   8879.06, r:    8879.06
UM TTTSOLUTION  7:  19 92(sub) 423(all), aP(31, 0)   14.56   21.11   43.42  88.88  89.93  73.69 pr:  12807.03, r:   12807.03
Peak table: 500(sub) 1802(all)
Best cell:   102 indexed, Niggli aP(31, 0):     6.57    10.58    15.65    73.88    80.26    74.46 prim:   1001.62, red:    1001.62
UM TTTSOLUTION  1:  20 98(sub) 453(all), mI(41, 2)    6.58    8.00   18.84  89.41  93.14  90.30 pr:    495.03, r:     990.06
UM TTTSOLUTION  2:  21 93(sub) 461(all), aP(44, 0)    6.58   15.44   20.36 104.11  92.78 100.59 pr:   1962.29, r:    1962.29
UM TTTSOLUTION  3:  22 96(sub) 453(all), mP(33, 1)    6.58    7.99   18.79  90.36  93.17  89.81 pr:    986.35, r:     986.35
UM TTTSOLUTION  4:  23 99(sub) 453(all), aP(31, 0)    6.58   15.46   24.66  87.06  87.67  79.39 pr:   2459.84, r:    2459.84
UM TTTSOLUTION  5:  24 96(sub) 449(all), aP(31, 0)    6.57   10.63   22.20  86.38  82.83  74.73 pr:   1483.22, r:    1483.22
UM TTTSOLUTION  6:  25 89(sub) 447(all), aP(31, 0)   10.60   14.55   20.78  75.65  82.41  73.45 pr:   2970.44, r:    2970.44
UM TTTSOLUTION  7:  26 92(sub) 437(all), aP(44, 0)   10.91   22.05   31.03  92.31  93.63  94.95 pr:   7411.52, r:    7411.52
Peak table: 500(sub) 1802(all)
Best cell:    98 indexed, Niggli mI(41, 2):     6.58     8.00    18.84    89.41    93.14    90.30 prim:    495.03, red:     990.06
UM TTTSOLUTION  1:  27 98(sub) 453(all), mI(41, 2)    6.58    8.00   18.84  89.41  93.14  90.30 pr:    495.03, r:     990.06
UM TTTSOLUTION  2:  28 93(sub) 461(all), aP(44, 0)    6.58   15.44   20.36 104.11  92.78 100.59 pr:   1962.29, r:    1962.29
UM TTTSOLUTION  3:  29 96(sub) 453(all), mP(33, 1)    6.58    7.99   18.79  90.36  93.17  89.81 pr:    986.35, r:     986.35
UM TTTSOLUTION  4:  30 99(sub) 453(all), aP(31, 0)    6.58   15.46   24.66  87.06  87.67  79.39 pr:   2459.84, r:    2459.84
UM TTTSOLUTION  5:  31 96(sub) 449(all), aP(31, 0)    6.57   10.63   22.20  86.38  82.83  74.73 pr:   1483.22, r:    1483.22
UM TTTSOLUTION  6:  32 89(sub) 447(all), aP(31, 0)   10.60   14.55   20.78  75.65  82.41  73.45 pr:   2970.44, r:    2970.44
UM TTTSOLUTION  7:  33 94(sub) 440(all), aP(31, 0)   10.92   20.69   23.94  66.74  83.82  86.16 pr:   4937.80, r:    4937.80
Peak table: 500(sub) 1802(all)
Best cell:    98 indexed, Niggli mI(41, 2):     6.58     8.00    18.84    89.41    93.14    90.30 prim:    495.03, red:     990.06
UM TTTSOLUTION  1:  34 98(sub) 453(all), mI(41, 2)    6.58    8.00   18.84  89.41  93.14  90.30 pr:    495.03, r:     990.06
UM TTTSOLUTION  2:  35 93(sub) 461(all), aP(44, 0)    6.58   15.44   20.36 104.11  92.78 100.59 pr:   1962.29, r:    1962.29
UM TTTSOLUTION  3:  36 96(sub) 453(all), mP(33, 1)    6.58    7.99   18.79  90.36  93.17  89.81 pr:    986.35, r:     986.35
UM TTTSOLUTION  4:  37 99(sub) 451(all), aP(44, 0)   10.88   15.68   18.94  93.96 102.17 108.54 pr:   2962.01, r:    2962.01
UM TTTSOLUTION  5:  38 96(sub) 449(all), aP(31, 0)    6.57   10.63   22.20  86.38  82.83  74.73 pr:   1483.22, r:    1483.22
UM TTTSOLUTION  6:  39 94(sub) 440(all), aP(31, 0)   10.92   20.69   23.94  66.74  83.82  86.16 pr:   4937.80, r:    4937.80
UM TTTSOLUTION  7:  40 92(sub) 437(all), aP(44, 0)   10.91   22.05   31.03  92.31  93.63  94.95 pr:   7411.52, r:    7411.52
Peak table: 500(sub) 1802(all)
Best cell:    98 indexed, Niggli mI(41, 2):     6.58     8.00    18.84    89.41    93.14    90.30 prim:    495.03, red:     990.06
UM TTTSOLUTION  1:  41 98(sub) 453(all), mI(41, 2)    6.58    8.00   18.84  89.41  93.14  90.30 pr:    495.03, r:     990.06
UM TTTSOLUTION  2:  42 93(sub) 461(all), aP(44, 0)    6.58   15.44   20.36 104.11  92.78 100.59 pr:   1962.29, r:    1962.29
UM TTTSOLUTION  3:  43 96(sub) 453(all), mP(33, 1)    6.58    7.99   18.79  90.36  93.17  89.81 pr:    986.35, r:     986.35
UM TTTSOLUTION  4:  44 99(sub) 451(all), aP(44, 0)   10.88   15.68   18.94  93.96 102.17 108.54 pr:   2962.01, r:    2962.01
UM TTTSOLUTION  5:  45 96(sub) 449(all), aP(31, 0)    6.57   10.63   22.20  86.38  82.83  74.73 pr:   1483.22, r:    1483.22
UM TTTSOLUTION  6:  46 94(sub) 440(all), aP(31, 0)   10.92   20.69   23.94  66.74  83.82  86.16 pr:   4937.80, r:    4937.80
UM TTTSOLUTION  7:  47 92(sub) 437(all), aP(44, 0)   10.91   22.05   31.03  92.31  93.63  94.95 pr:   7411.52, r:    7411.52
Peak table: 500(sub) 1802(all)
Best cell:    98 indexed, Niggli mI(41, 2):     6.58     8.00    18.84    89.41    93.14    90.30 prim:    495.03, red:     990.06
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  48 98(sub) 453(all), mI(41, 2)    6.58    8.00   18.84  89.41  93.14  90.30 pr:    495.03, r:     990.06
UM TTTSOLUTION  2:  49 93(sub) 461(all), aP(44, 0)    6.58   15.44   20.36 104.11  92.78 100.59 pr:   1962.29, r:    1962.29
UM TTTSOLUTION  3:  50 96(sub) 453(all), mP(33, 1)    6.58    7.99   18.79  90.36  93.17  89.81 pr:    986.35, r:     986.35
UM TTTSOLUTION  4:  51 99(sub) 451(all), aP(44, 0)   10.88   15.68   18.94  93.96 102.17 108.54 pr:   2962.01, r:    2962.01
UM TTTSOLUTION  5:  52 96(sub) 449(all), aP(31, 0)    6.57   10.63   22.20  86.38  82.83  74.73 pr:   1483.22, r:    1483.22
UM TTTSOLUTION  6:  53 94(sub) 440(all), aP(31, 0)   10.92   20.69   23.94  66.74  83.82  86.16 pr:   4937.80, r:    4937.80
UM TTTSOLUTION  7:  54 92(sub) 437(all), aP(44, 0)   10.91   22.05   31.03  92.31  93.63  94.95 pr:   7411.52, r:    7411.52
Peak table: 500(sub) 1802(all)
Best cell:    98 indexed, Niggli mI(41, 2):     6.58     8.00    18.84    89.41    93.14    90.30 prim:    495.03, red:     990.06
UM TTTSOLUTION  1:  55 98(sub) 453(all), mI(41, 2)    6.58    8.00   18.84  89.41  93.14  90.30 pr:    495.03, r:     990.06
UM TTTSOLUTION  2:  56 93(sub) 461(all), aP(44, 0)    6.58   15.44   20.36 104.11  92.78 100.59 pr:   1962.29, r:    1962.29
UM TTTSOLUTION  3:  57 96(sub) 453(all), mP(33, 1)    6.58    7.99   18.79  90.36  93.17  89.81 pr:    986.35, r:     986.35
UM TTTSOLUTION  4:  58 92(sub) 452(all), aP(31, 0)   15.63   19.75   21.81  69.51  71.45  76.19 pr:   5916.86, r:    5916.86
UM TTTSOLUTION  5:  59 99(sub) 451(all), aP(44, 0)   10.88   15.68   18.94  93.96 102.17 108.54 pr:   2962.01, r:    2962.01
UM TTTSOLUTION  6:  60 96(sub) 449(all), aP(31, 0)    6.57   10.63   22.20  86.38  82.83  74.73 pr:   1483.22, r:    1483.22
UM TTTSOLUTION  7:  61 94(sub) 440(all), aP(31, 0)   10.92   20.69   23.94  66.74  83.82  86.16 pr:   4937.80, r:    4937.80
Peak table: 500(sub) 1802(all)
Best cell:    98 indexed, Niggli mI(41, 2):     6.58     8.00    18.84    89.41    93.14    90.30 prim:    495.03, red:     990.06
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  62 98(sub) 453(all), mI(41, 2)    6.58    8.00   18.84  89.41  93.14  90.30 pr:    495.03, r:     990.06
UM TTTSOLUTION  2:  63 104(sub) 459(all), aP(44, 0)    6.58   15.46   20.43 103.98  92.84 100.58 pr:   1972.79, r:    1972.79
UM TTTSOLUTION  3:  64 96(sub) 453(all), mP(33, 1)    6.58    7.99   18.79  90.36  93.17  89.81 pr:    986.35, r:     986.35
UM TTTSOLUTION  4:  65 92(sub) 452(all), aP(31, 0)   15.63   19.75   21.81  69.51  71.45  76.19 pr:   5916.86, r:    5916.86
UM TTTSOLUTION  5:  66 99(sub) 451(all), aP(44, 0)   10.88   15.68   18.94  93.96 102.17 108.54 pr:   2962.01, r:    2962.01
UM TTTSOLUTION  6:  67 96(sub) 449(all), aP(31, 0)    6.57   10.63   22.20  86.38  82.83  74.73 pr:   1483.22, r:    1483.22
UM TTTSOLUTION  7:  68 94(sub) 440(all), aP(31, 0)   10.92   20.69   23.94  66.74  83.82  86.16 pr:   4937.80, r:    4937.80
Peak table: 500(sub) 1802(all)
Best cell:    98 indexed, Niggli mI(41, 2):     6.58     8.00    18.84    89.41    93.14    90.30 prim:    495.03, red:     990.06
UM TTTSOLUTION  1:  69 111(sub) 453(all), mI(41, 2)    6.57    7.95   18.83  89.19  92.96  90.11 pr:    491.43, r:     982.86
UM TTTSOLUTION  2:  70 102(sub) 470(all), aP(31, 0)   10.56   14.59   17.24  89.29  75.89  73.70 pr:   2468.05, r:    2468.05
UM TTTSOLUTION  3:  71 105(sub) 455(all), aP(31, 0)   15.63   17.90   18.49  65.64  86.63  71.07 pr:   4440.75, r:    4440.75
UM TTTSOLUTION  4:  72 104(sub) 459(all), aP(44, 0)    6.58   15.46   20.43 103.98  92.84 100.58 pr:   1972.79, r:    1972.79
UM TTTSOLUTION  5:  73 96(sub) 453(all), mP(33, 1)    6.58    7.99   18.79  90.36  93.17  89.81 pr:    986.35, r:     986.35
UM TTTSOLUTION  6:  74 92(sub) 452(all), aP(31, 0)   15.63   19.75   21.81  69.51  71.45  76.19 pr:   5916.86, r:    5916.86
UM TTTSOLUTION  7:  75 99(sub) 451(all), aP(44, 0)   10.88   15.68   18.94  93.96 102.17 108.54 pr:   2962.01, r:    2962.01
Peak table: 500(sub) 1802(all)
Best cell:   111 indexed, Niggli mI(41, 2):     6.57     7.95    18.83    89.19    92.96    90.11 prim:    491.43, red:     982.86
UM TTTSOLUTION  1:  76 111(sub) 453(all), mI(41, 2)    6.57    7.95   18.83  89.19  92.96  90.11 pr:    491.43, r:     982.86
UM TTTSOLUTION  2:  77 102(sub) 470(all), aP(31, 0)   10.56   14.59   17.24  89.29  75.89  73.70 pr:   2468.05, r:    2468.05
UM TTTSOLUTION  3:  78 105(sub) 455(all), aP(31, 0)   15.63   17.90   18.49  65.64  86.63  71.07 pr:   4440.75, r:    4440.75
UM TTTSOLUTION  4:  79 104(sub) 459(all), aP(44, 0)    6.58   15.46   20.43 103.98  92.84 100.58 pr:   1972.79, r:    1972.79
UM TTTSOLUTION  5:  80 96(sub) 453(all), mP(33, 1)    6.58    7.99   18.79  90.36  93.17  89.81 pr:    986.35, r:     986.35
UM TTTSOLUTION  6:  81 92(sub) 452(all), aP(31, 0)   15.63   19.75   21.81  69.51  71.45  76.19 pr:   5916.86, r:    5916.86
UM TTTSOLUTION  7:  82 99(sub) 451(all), aP(44, 0)   10.88   15.68   18.94  93.96 102.17 108.54 pr:   2962.01, r:    2962.01
Peak table: 500(sub) 1802(all)
Best cell:   111 indexed, Niggli mI(41, 2):     6.57     7.95    18.83    89.19    92.96    90.11 prim:    491.43, red:     982.86
UM TTTSOLUTION  1:  83 111(sub) 453(all), mI(41, 2)    6.57    7.95   18.83  89.19  92.96  90.11 pr:    491.43, r:     982.86
UM TTTSOLUTION  2:  84 102(sub) 470(all), aP(31, 0)   10.56   14.59   17.24  89.29  75.89  73.70 pr:   2468.05, r:    2468.05
UM TTTSOLUTION  3:  85 105(sub) 455(all), aP(31, 0)   15.63   17.90   18.49  65.64  86.63  71.07 pr:   4440.75, r:    4440.75
UM TTTSOLUTION  4:  86 104(sub) 459(all), aP(44, 0)    6.58   15.46   20.43 103.98  92.84 100.58 pr:   1972.79, r:    1972.79
UM TTTSOLUTION  5:  87 96(sub) 453(all), mP(33, 1)    6.58    7.99   18.79  90.36  93.17  89.81 pr:    986.35, r:     986.35
UM TTTSOLUTION  6:  88 111(sub) 452(all), aP(44, 0)   10.60   15.63   19.74 103.90 105.17 100.07 pr:   2965.29, r:    2965.29
UM TTTSOLUTION  7:  89 92(sub) 452(all), aP(31, 0)   15.63   19.75   21.81  69.51  71.45  76.19 pr:   5916.86, r:    5916.86
Peak table: 500(sub) 1802(all)
Best cell:   111 indexed, Niggli mI(41, 2):     6.57     7.95    18.83    89.19    92.96    90.11 prim:    491.43, red:     982.86
UM TTTSOLUTION  1:  90 111(sub) 453(all), mI(41, 2)    6.57    7.95   18.83  89.19  92.96  90.11 pr:    491.43, r:     982.86
UM TTTSOLUTION  2:  91 102(sub) 470(all), aP(31, 0)   10.56   14.59   17.24  89.29  75.89  73.70 pr:   2468.05, r:    2468.05
UM TTTSOLUTION  3:  92 105(sub) 455(all), aP(31, 0)   15.63   17.90   18.49  65.64  86.63  71.07 pr:   4440.75, r:    4440.75
UM TTTSOLUTION  4:  93 104(sub) 459(all), aP(44, 0)    6.58   15.46   20.43 103.98  92.84 100.58 pr:   1972.79, r:    1972.79
UM TTTSOLUTION  5:  94 96(sub) 453(all), mP(33, 1)    6.58    7.99   18.79  90.36  93.17  89.81 pr:    986.35, r:     986.35
UM TTTSOLUTION  6:  95 111(sub) 452(all), aP(44, 0)   10.60   15.63   19.74 103.90 105.17 100.07 pr:   2965.29, r:    2965.29
UM TTTSOLUTION  7:  96 92(sub) 452(all), aP(31, 0)   15.63   19.75   21.81  69.51  71.45  76.19 pr:   5916.86, r:    5916.86
Peak table: 500(sub) 1802(all)
Best cell:   111 indexed, Niggli mI(41, 2):     6.57     7.95    18.83    89.19    92.96    90.11 prim:    491.43, red:     982.86
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  97 111(sub) 453(all), mI(41, 2)    6.57    7.95   18.83  89.19  92.96  90.11 pr:    491.43, r:     982.86
UM TTTSOLUTION  2:  98 99(sub) 468(all), aP(31, 0)   10.55   17.24   22.80  78.16  88.61  76.08 pr:   3938.03, r:    3938.03
UM TTTSOLUTION  3:  99 102(sub) 470(all), aP(31, 0)   10.56   14.59   17.24  89.29  75.89  73.70 pr:   2468.05, r:    2468.05
UM TTTSOLUTION  4: 100 94(sub) 456(all), aP(31, 0)    6.58   22.32   24.58  74.86  87.71  82.96 pr:   3456.31, r:    3456.31
UM TTTSOLUTION  5: 101 105(sub) 455(all), aP(31, 0)   15.63   17.90   18.49  65.64  86.63  71.07 pr:   4440.75, r:    4440.75
UM TTTSOLUTION  6: 102 104(sub) 459(all), aP(44, 0)    6.58   15.46   20.43 103.98  92.84 100.58 pr:   1972.79, r:    1972.79
UM TTTSOLUTION  7: 103 111(sub) 452(all), aP(44, 0)   10.60   15.63   19.74 103.90 105.17 100.07 pr:   2965.29, r:    2965.29
Peak table: 500(sub) 1802(all)
Best cell:   111 indexed, Niggli mI(41, 2):     6.57     7.95    18.83    89.19    92.96    90.11 prim:    491.43, red:     982.86
UM TTTSOLUTION  1: 104 111(sub) 453(all), mI(41, 2)    6.57    7.95   18.83  89.19  92.96  90.11 pr:    491.43, r:     982.86
UM TTTSOLUTION  2: 105 99(sub) 468(all), aP(31, 0)   10.55   17.24   22.80  78.16  88.61  76.08 pr:   3938.03, r:    3938.03
UM TTTSOLUTION  3: 106 102(sub) 470(all), aP(31, 0)   10.56   14.59   17.24  89.29  75.89  73.70 pr:   2468.05, r:    2468.05
UM TTTSOLUTION  4: 107 94(sub) 456(all), aP(31, 0)    6.58   22.32   24.58  74.86  87.71  82.96 pr:   3456.31, r:    3456.31
UM TTTSOLUTION  5: 108 105(sub) 455(all), aP(31, 0)   15.63   17.90   18.49  65.64  86.63  71.07 pr:   4440.75, r:    4440.75
UM TTTSOLUTION  6: 109 104(sub) 459(all), aP(44, 0)    6.58   15.46   20.43 103.98  92.84 100.58 pr:   1972.79, r:    1972.79
UM TTTSOLUTION  7: 110 111(sub) 452(all), aP(44, 0)   10.60   15.63   19.74 103.90 105.17 100.07 pr:   2965.29, r:    2965.29
Peak table: 500(sub) 1802(all)
Best cell:   111 indexed, Niggli mI(41, 2):     6.57     7.95    18.83    89.19    92.96    90.11 prim:    491.43, red:     982.86
Make subset: 0.00023
Make T-vectors: 0.07872
Make unit cell: 0.29636
UM TTT INFO: Volume check
Primitive unit cell refinement volume check
   UB - matrix:
       0.000619    0.003383   -0.001112   (  0.000009    0.000007    0.000002 )
      -0.003480    0.000130   -0.000564   (  0.000009    0.000007    0.000002 )
      -0.001805    0.000169    0.002362   (  0.000008    0.000006    0.000001 )
   M - matrix:
       0.000016    0.000001   -0.000003   (  0.000000    0.000000    0.000000 )
       0.000001    0.000011   -0.000003   (  0.000000    0.000000    0.000000 )
      -0.000003   -0.000003    0.000007   (  0.000000    0.000000    0.000000 )
    unit cell:
       6.592(15)  8.002(15) 10.538(14)       
      68.40(15)  74.61(16)  89.51(17)  
      V = 496(2) 
   UB - matrix:
       0.000604    0.003370   -0.001110   (  0.000008    0.000007    0.000002 )
      -0.003464    0.000141   -0.000569   (  0.000009    0.000007    0.000002 )
      -0.001803    0.000162    0.002363   (  0.000007    0.000006    0.000001 )
   M - matrix:
       0.000016    0.000001   -0.000003   (  0.000000    0.000000    0.000000 )
       0.000001    0.000011   -0.000003   (  0.000000    0.000000    0.000000 )
      -0.000003   -0.000003    0.000007   (  0.000000    0.000000    0.000000 )
    unit cell:
       6.619(15)  8.039(14) 10.540(14)       
      68.22(14)  74.59(15)  89.17(16)  
      V = 500(2) 
   UB - matrix:
       0.000595    0.003364   -0.001109   (  0.000008    0.000007    0.000002 )
      -0.003448    0.000150   -0.000572   (  0.000009    0.000007    0.000002 )
      -0.001804    0.000155    0.002364   (  0.000007    0.000006    0.000001 )
   M - matrix:
       0.000015    0.000001   -0.000003   (  0.000000    0.000000    0.000000 )
       0.000001    0.000011   -0.000003   (  0.000000    0.000000    0.000000 )
      -0.000003   -0.000003    0.000007   (  0.000000    0.000000    0.000000 )
    unit cell:
       6.643(15)  8.061(15) 10.548(14)       
      68.03(14)  74.51(15)  88.92(17)  
      V = 503(2) 
UM TTT INFO: No smaller volume found
Primitive unit cell refinement
UB fit with 475 obs out of 1802 (total:1802,skipped:0) (26.36%)
   UB - matrix:
       0.000641    0.003397   -0.001116   (  0.000001    0.000002    0.000001 )
      -0.003491    0.000129   -0.000562   (  0.000001    0.000002    0.000001 )
      -0.001807    0.000153    0.002362   (  0.000001    0.000002    0.000001 )
   M - matrix:
       0.000016    0.000001   -0.000003   (  0.000000    0.000000    0.000000 )
       0.000001    0.000012   -0.000004   (  0.000000    0.000000    0.000000 )
      -0.000003   -0.000004    0.000007   (  0.000000    0.000000    0.000000 )
    unit cell:
       6.573(3)  7.992(4) 10.554(5)       
      68.16(5)  74.66(4)  89.85(4)  
      V = 493.5(4) 
   No constraint
   UB - matrix:
      -0.000084    0.002839    0.000557   (  0.000001    0.000001    0.000000 )
       0.003772   -0.000152    0.000281   (  0.000001    0.000002    0.000000 )
       0.000626    0.001331   -0.001182   (  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:
      -0.000084    0.002839    0.000557   (  0.000001    0.000001    0.000000 )
       0.003772   -0.000152    0.000281   (  0.000001    0.000002    0.000000 )
       0.000626    0.001331   -0.001182   (  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 453 obs out of 1802 (total:1802,skipped:0) (25.14%)
    unit cell:
       6.572(2)  7.996(3) 18.811(5)       
      89.55(3)  93.08(3)  90.14(3)  
      V = 987.0(6) 
    unit cell:
       6.5965(16)  7.970(6) 18.801(4)       
      90.0        93.00(2)  90.0      
      V = 987.0(8) 
um TTT end at 0.543770 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 1726737845!
UM TTT INFO: Expected lattice sizes: min=2.000 max=120.000
UM TTT INFO: The intermediate cell results can be recalled from the UM TTTRINGBUFFER. All best cell results carry a consecutive solution number. The ring buffer is limited to 140 entries
UM TTTSOLUTION  1:   1 97(sub) 422(all), aP(31, 0)   20.37   24.60   40.21  75.22  82.86  86.61 pr:  19320.34, r:   19320.34
Peak table: 500(sub) 1802(all)
Best cell:    97 indexed, Niggli aP(31, 0):    20.37    24.60    40.21    75.22    82.86    86.61 prim:  19320.34, red:   19320.34
UM TTTSOLUTION  1:   2 97(sub) 422(all), aP(31, 0)   20.37   24.60   40.21  75.22  82.86  86.61 pr:  19320.34, r:   19320.34
UM TTTSOLUTION  2:   3 86(sub) 406(all), aP(31, 0)   20.36   30.84   38.83  86.37  82.99  79.42 pr:  23765.49, r:   23765.49
Peak table: 500(sub) 1802(all)
Best cell:    97 indexed, Niggli aP(31, 0):    20.37    24.60    40.21    75.22    82.86    86.61 prim:  19320.34, red:   19320.34
UM TTTSOLUTION  1:   4 97(sub) 422(all), aP(31, 0)   20.37   24.60   40.21  75.22  82.86  86.61 pr:  19320.34, r:   19320.34
UM TTTSOLUTION  2:   5 86(sub) 406(all), aP(31, 0)   20.36   30.84   38.83  86.37  82.99  79.42 pr:  23765.49, r:   23765.49
Peak table: 500(sub) 1802(all)
Best cell:    97 indexed, Niggli aP(31, 0):    20.37    24.60    40.21    75.22    82.86    86.61 prim:  19320.34, red:   19320.34
UM TTTSOLUTION  1:   6 96(sub) 453(all), mI(41, 2)    6.59    8.05   18.83  89.20  93.59  90.92 pr:    497.99, r:     995.97
UM TTTSOLUTION  2:   7 97(sub) 422(all), aP(31, 0)   20.37   24.60   40.21  75.22  82.86  86.61 pr:  19320.34, r:   19320.34
UM TTTSOLUTION  3:   8 86(sub) 406(all), aP(31, 0)   20.36   30.84   38.83  86.37  82.99  79.42 pr:  23765.49, r:   23765.49
UM TTTSOLUTION  4:   9 99(sub) 360(all), aP(31, 0)    8.11   10.86   24.44  87.45  82.10  69.70 pr:   2000.80, r:    2000.80
Peak table: 500(sub) 1802(all)
Best cell:    96 indexed, Niggli mI(41, 2):     6.59     8.05    18.83    89.20    93.59    90.92 prim:    497.99, red:     995.97
UM TTTSOLUTION  1:  10 96(sub) 453(all), mI(41, 2)    6.59    8.05   18.83  89.20  93.59  90.92 pr:    497.99, r:     995.97
UM TTTSOLUTION  2:  11 109(sub) 440(all), mC(27, 2)   20.29    8.04   19.70  90.36 112.10  89.23 pr:   1487.73, r:    2975.46
UM TTTSOLUTION  3:  12 94(sub) 426(all), aP(44, 0)    8.04   14.53   26.43  92.40  90.10 104.64 pr:   2984.92, r:    2984.92
UM TTTSOLUTION  4:  13 97(sub) 422(all), aP(31, 0)   20.37   24.60   40.21  75.22  82.86  86.61 pr:  19320.34, r:   19320.34
UM TTTSOLUTION  5:  14 86(sub) 406(all), aP(31, 0)   20.36   30.84   38.83  86.37  82.99  79.42 pr:  23765.49, r:   23765.49
UM TTTSOLUTION  6:  15 99(sub) 360(all), aP(31, 0)    8.11   10.86   24.44  87.45  82.10  69.70 pr:   2000.80, r:    2000.80
Peak table: 500(sub) 1802(all)
Best cell:    96 indexed, Niggli mI(41, 2):     6.59     8.05    18.83    89.20    93.59    90.92 prim:    497.99, red:     995.97
UM TTTSOLUTION  1:  16 96(sub) 453(all), mI(41, 2)    6.59    8.05   18.83  89.20  93.59  90.92 pr:    497.99, r:     995.97
UM TTTSOLUTION  2:  17 109(sub) 440(all), mC(27, 2)   20.29    8.04   19.70  90.36 112.10  89.23 pr:   1487.73, r:    2975.46
UM TTTSOLUTION  3:  18 94(sub) 426(all), aP(44, 0)    8.04   14.53   26.43  92.40  90.10 104.64 pr:   2984.92, r:    2984.92
UM TTTSOLUTION  4:  19 97(sub) 422(all), aP(31, 0)   20.37   24.60   40.21  75.22  82.86  86.61 pr:  19320.34, r:   19320.34
UM TTTSOLUTION  5:  20 86(sub) 406(all), aP(31, 0)   20.36   30.84   38.83  86.37  82.99  79.42 pr:  23765.49, r:   23765.49
UM TTTSOLUTION  6:  21 99(sub) 360(all), aP(31, 0)    8.11   10.86   24.44  87.45  82.10  69.70 pr:   2000.80, r:    2000.80
Peak table: 500(sub) 1802(all)
Best cell:    96 indexed, Niggli mI(41, 2):     6.59     8.05    18.83    89.20    93.59    90.92 prim:    497.99, red:     995.97
UM TTTSOLUTION  1:  22 96(sub) 453(all), mI(41, 2)    6.59    8.05   18.83  89.20  93.59  90.92 pr:    497.99, r:     995.97
UM TTTSOLUTION  2:  23 102(sub) 441(all), aP(44, 0)   15.39   15.65   20.34 105.18 104.13 100.94 pr:   4413.17, r:    4413.17
UM TTTSOLUTION  3:  24 109(sub) 440(all), mC(27, 2)   20.29    8.04   19.70  90.36 112.10  89.23 pr:   1487.73, r:    2975.46
UM TTTSOLUTION  4:  25 94(sub) 437(all), mC(39, 2)   19.39    8.01   13.17  89.91 106.86  89.53 pr:    979.30, r:    1958.59
UM TTTSOLUTION  5:  26 92(sub) 436(all), aP(44, 0)   15.43   22.09   39.29  98.14  94.83 109.37 pr:  12380.01, r:   12380.01
UM TTTSOLUTION  6:  27 94(sub) 426(all), aP(44, 0)    8.04   14.53   26.43  92.40  90.10 104.64 pr:   2984.92, r:    2984.92
UM TTTSOLUTION  7:  28 97(sub) 422(all), aP(31, 0)   20.37   24.60   40.21  75.22  82.86  86.61 pr:  19320.34, r:   19320.34
Peak table: 500(sub) 1802(all)
Best cell:    96 indexed, Niggli mI(41, 2):     6.59     8.05    18.83    89.20    93.59    90.92 prim:    497.99, red:     995.97
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  29 112(sub) 482(all), aP(44, 0)   10.63   14.53   15.39 118.03  91.53 106.48 pr:   1975.18, r:    1975.18
UM TTTSOLUTION  2:  30 96(sub) 453(all), mI(41, 2)    6.59    8.05   18.83  89.20  93.59  90.92 pr:    497.99, r:     995.97
UM TTTSOLUTION  3:  31 119(sub) 450(all), aP(31, 0)   10.63   15.41   15.64  79.04  79.91  88.61 pr:   2476.37, r:    2476.37
UM TTTSOLUTION  4:  32 108(sub) 442(all), mC(39, 2)   19.61    7.97   13.15  89.82 106.59  89.36 pr:    984.69, r:    1969.39
UM TTTSOLUTION  5:  33 100(sub) 441(all), aP(44, 0)   10.62   15.37   31.12 100.20  99.32  91.65 pr:   4927.58, r:    4927.58
UM TTTSOLUTION  6:  34 109(sub) 440(all), mC(27, 2)   20.29    8.04   19.70  90.36 112.10  89.23 pr:   1487.73, r:    2975.46
UM TTTSOLUTION  7:  35 110(sub) 437(all), aP(44, 0)   15.40   22.08   39.29  98.14  94.68 109.57 pr:  12336.08, r:   12336.08
Peak table: 500(sub) 1802(all)
Best cell:   112 indexed, Niggli aP(44, 0):    10.63    14.53    15.39   118.03    91.53   106.48 prim:   1975.18, red:    1975.18
UM TTTSOLUTION  1:  36 116(sub) 453(all), mI(41, 2)    6.59    7.98   18.81  89.69  92.83  89.74 pr:    494.02, r:     988.03
UM TTTSOLUTION  2:  37 119(sub) 450(all), aP(31, 0)   10.63   15.41   15.64  79.04  79.91  88.61 pr:   2476.37, r:    2476.37
UM TTTSOLUTION  3:  38 108(sub) 442(all), mC(39, 2)   19.61    7.97   13.15  89.82 106.59  89.36 pr:    984.69, r:    1969.39
UM TTTSOLUTION  4:  39 100(sub) 441(all), aP(44, 0)   10.62   15.37   31.12 100.20  99.32  91.65 pr:   4927.58, r:    4927.58
UM TTTSOLUTION  5:  40 109(sub) 440(all), mC(27, 2)   20.29    8.04   19.70  90.36 112.10  89.23 pr:   1487.73, r:    2975.46
UM TTTSOLUTION  6:  41 110(sub) 437(all), aP(44, 0)   15.40   22.08   39.29  98.14  94.68 109.57 pr:  12336.08, r:   12336.08
UM TTTSOLUTION  7:  42 122(sub) 434(all), aP(44, 0)   10.62   15.65   25.46 107.02  92.30 100.11 pr:   3963.42, r:    3963.42
Peak table: 500(sub) 1802(all)
Best cell:   116 indexed, Niggli mI(41, 2):     6.59     7.98    18.81    89.69    92.83    89.74 prim:    494.02, red:     988.03
UM TTTSOLUTION  1:  43 116(sub) 453(all), mI(41, 2)    6.59    7.98   18.81  89.69  92.83  89.74 pr:    494.02, r:     988.03
UM TTTSOLUTION  2:  44 119(sub) 450(all), aP(31, 0)   10.63   15.41   15.64  79.04  79.91  88.61 pr:   2476.37, r:    2476.37
UM TTTSOLUTION  3:  45 108(sub) 442(all), mC(39, 2)   19.61    7.97   13.15  89.82 106.59  89.36 pr:    984.69, r:    1969.39
UM TTTSOLUTION  4:  46 100(sub) 441(all), aP(44, 0)   10.62   15.37   31.12 100.20  99.32  91.65 pr:   4927.58, r:    4927.58
UM TTTSOLUTION  5:  47 109(sub) 440(all), mC(27, 2)   20.29    8.04   19.70  90.36 112.10  89.23 pr:   1487.73, r:    2975.46
UM TTTSOLUTION  6:  48 110(sub) 437(all), aP(44, 0)   15.40   22.08   39.29  98.14  94.68 109.57 pr:  12336.08, r:   12336.08
UM TTTSOLUTION  7:  49 122(sub) 434(all), aP(44, 0)   10.62   15.65   25.46 107.02  92.30 100.11 pr:   3963.42, r:    3963.42
Peak table: 500(sub) 1802(all)
Best cell:   116 indexed, Niggli mI(41, 2):     6.59     7.98    18.81    89.69    92.83    89.74 prim:    494.02, red:     988.03
UM TTTSOLUTION  1:  50 116(sub) 453(all), mI(41, 2)    6.59    7.98   18.81  89.69  92.83  89.74 pr:    494.02, r:     988.03
UM TTTSOLUTION  2:  51 119(sub) 450(all), aP(31, 0)   10.63   15.41   15.64  79.04  79.91  88.61 pr:   2476.37, r:    2476.37
UM TTTSOLUTION  3:  52 108(sub) 442(all), mC(39, 2)   19.61    7.97   13.15  89.82 106.59  89.36 pr:    984.69, r:    1969.39
UM TTTSOLUTION  4:  53 100(sub) 441(all), aP(44, 0)   10.62   15.37   31.12 100.20  99.32  91.65 pr:   4927.58, r:    4927.58
UM TTTSOLUTION  5:  54 109(sub) 440(all), mC(27, 2)   20.29    8.04   19.70  90.36 112.10  89.23 pr:   1487.73, r:    2975.46
UM TTTSOLUTION  6:  55 110(sub) 437(all), aP(44, 0)   15.40   22.08   39.29  98.14  94.68 109.57 pr:  12336.08, r:   12336.08
UM TTTSOLUTION  7:  56 122(sub) 434(all), aP(44, 0)   10.62   15.65   25.46 107.02  92.30 100.11 pr:   3963.42, r:    3963.42
Peak table: 500(sub) 1802(all)
Best cell:   116 indexed, Niggli mI(41, 2):     6.59     7.98    18.81    89.69    92.83    89.74 prim:    494.02, red:     988.03
UM TTTSOLUTION  1:  57 116(sub) 453(all), mI(41, 2)    6.59    7.98   18.81  89.69  92.83  89.74 pr:    494.02, r:     988.03
UM TTTSOLUTION  2:  58 119(sub) 450(all), aP(31, 0)   10.63   15.41   15.64  79.04  79.91  88.61 pr:   2476.37, r:    2476.37
UM TTTSOLUTION  3:  59 108(sub) 442(all), mC(39, 2)   19.61    7.97   13.15  89.82 106.59  89.36 pr:    984.69, r:    1969.39
UM TTTSOLUTION  4:  60 100(sub) 441(all), aP(44, 0)   10.62   15.37   31.12 100.20  99.32  91.65 pr:   4927.58, r:    4927.58
UM TTTSOLUTION  5:  61 109(sub) 440(all), mC(27, 2)   20.29    8.04   19.70  90.36 112.10  89.23 pr:   1487.73, r:    2975.46
UM TTTSOLUTION  6:  62 110(sub) 437(all), aP(44, 0)   15.40   22.08   39.29  98.14  94.68 109.57 pr:  12336.08, r:   12336.08
UM TTTSOLUTION  7:  63 122(sub) 434(all), aP(44, 0)   10.62   15.65   25.46 107.02  92.30 100.11 pr:   3963.42, r:    3963.42
Peak table: 500(sub) 1802(all)
Best cell:   116 indexed, Niggli mI(41, 2):     6.59     7.98    18.81    89.69    92.83    89.74 prim:    494.02, red:     988.03
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  64 116(sub) 453(all), mI(41, 2)    6.59    7.98   18.81  89.69  92.83  89.74 pr:    494.02, r:     988.03
UM TTTSOLUTION  2:  65 119(sub) 450(all), aP(31, 0)   10.63   15.41   15.64  79.04  79.91  88.61 pr:   2476.37, r:    2476.37
UM TTTSOLUTION  3:  66 108(sub) 442(all), mC(39, 2)   19.61    7.97   13.15  89.82 106.59  89.36 pr:    984.69, r:    1969.39
UM TTTSOLUTION  4:  67 108(sub) 442(all), aP(44, 0)   13.84   15.52   18.38 107.16  98.74 108.07 pr:   3455.41, r:    3455.41
UM TTTSOLUTION  5:  68 109(sub) 440(all), mC(27, 2)   20.29    8.04   19.70  90.36 112.10  89.23 pr:   1487.73, r:    2975.46
UM TTTSOLUTION  6:  69 110(sub) 437(all), aP(44, 0)   15.40   22.08   39.29  98.14  94.68 109.57 pr:  12336.08, r:   12336.08
UM TTTSOLUTION  7:  70 122(sub) 434(all), aP(44, 0)   10.62   15.65   25.46 107.02  92.30 100.11 pr:   3963.42, r:    3963.42
Peak table: 500(sub) 1802(all)
Best cell:   116 indexed, Niggli mI(41, 2):     6.59     7.98    18.81    89.69    92.83    89.74 prim:    494.02, red:     988.03
UM TTTSOLUTION  1:  71 116(sub) 453(all), mI(41, 2)    6.59    7.98   18.81  89.69  92.83  89.74 pr:    494.02, r:     988.03
UM TTTSOLUTION  2:  72 119(sub) 450(all), aP(31, 0)   10.63   15.41   15.64  79.04  79.91  88.61 pr:   2476.37, r:    2476.37
UM TTTSOLUTION  3:  73 108(sub) 442(all), mC(39, 2)   19.61    7.97   13.15  89.82 106.59  89.36 pr:    984.69, r:    1969.39
UM TTTSOLUTION  4:  74 108(sub) 442(all), aP(44, 0)   13.84   15.52   18.38 107.16  98.74 108.07 pr:   3455.41, r:    3455.41
UM TTTSOLUTION  5:  75 109(sub) 440(all), mC(27, 2)   20.29    8.04   19.70  90.36 112.10  89.23 pr:   1487.73, r:    2975.46
UM TTTSOLUTION  6:  76 110(sub) 437(all), aP(44, 0)   15.40   22.08   39.29  98.14  94.68 109.57 pr:  12336.08, r:   12336.08
UM TTTSOLUTION  7:  77 122(sub) 434(all), aP(44, 0)   10.62   15.65   25.46 107.02  92.30 100.11 pr:   3963.42, r:    3963.42
Peak table: 500(sub) 1802(all)
Best cell:   116 indexed, Niggli mI(41, 2):     6.59     7.98    18.81    89.69    92.83    89.74 prim:    494.02, red:     988.03
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  78 116(sub) 453(all), mI(41, 2)    6.59    7.98   18.81  89.69  92.83  89.74 pr:    494.02, r:     988.03
UM TTTSOLUTION  2:  79 119(sub) 450(all), aP(31, 0)   10.63   15.41   15.64  79.04  79.91  88.61 pr:   2476.37, r:    2476.37
UM TTTSOLUTION  3:  80 108(sub) 442(all), mC(39, 2)   19.61    7.97   13.15  89.82 106.59  89.36 pr:    984.69, r:    1969.39
UM TTTSOLUTION  4:  81 108(sub) 442(all), aP(44, 0)   13.84   15.52   18.38 107.16  98.74 108.07 pr:   3455.41, r:    3455.41
UM TTTSOLUTION  5:  82 109(sub) 440(all), mC(27, 2)   20.29    8.04   19.70  90.36 112.10  89.23 pr:   1487.73, r:    2975.46
UM TTTSOLUTION  6:  83 110(sub) 437(all), aP(44, 0)   15.40   22.08   39.29  98.14  94.68 109.57 pr:  12336.08, r:   12336.08
UM TTTSOLUTION  7:  84 96(sub) 436(all), aP(31, 0)   14.53   15.54   21.99  88.13  84.38  86.70 pr:   4931.03, r:    4931.03
Peak table: 500(sub) 1802(all)
Best cell:   116 indexed, Niggli mI(41, 2):     6.59     7.98    18.81    89.69    92.83    89.74 prim:    494.02, red:     988.03
UM TTTSOLUTION  1:  85 116(sub) 453(all), mI(41, 2)    6.59    7.98   18.81  89.69  92.83  89.74 pr:    494.02, r:     988.03
UM TTTSOLUTION  2:  86 119(sub) 450(all), aP(31, 0)   10.63   15.41   15.64  79.04  79.91  88.61 pr:   2476.37, r:    2476.37
UM TTTSOLUTION  3:  87 108(sub) 442(all), mC(39, 2)   19.61    7.97   13.15  89.82 106.59  89.36 pr:    984.69, r:    1969.39
UM TTTSOLUTION  4:  88 108(sub) 442(all), aP(44, 0)   13.84   15.52   18.38 107.16  98.74 108.07 pr:   3455.41, r:    3455.41
UM TTTSOLUTION  5:  89 109(sub) 440(all), mC(27, 2)   20.29    8.04   19.70  90.36 112.10  89.23 pr:   1487.73, r:    2975.46
UM TTTSOLUTION  6:  90 110(sub) 437(all), aP(44, 0)   15.40   22.08   39.29  98.14  94.68 109.57 pr:  12336.08, r:   12336.08
UM TTTSOLUTION  7:  91 100(sub) 434(all), aP(44, 0)   10.61   15.62   25.41 106.94  92.24 100.13 pr:   3947.65, r:    3947.65
Peak table: 500(sub) 1802(all)
Best cell:   116 indexed, Niggli mI(41, 2):     6.59     7.98    18.81    89.69    92.83    89.74 prim:    494.02, red:     988.03
Make subset: 0.00025
Make T-vectors: 0.08856
Make unit cell: 0.28556
UM TTT INFO: Volume check
Primitive unit cell refinement volume check
   UB - matrix:
      -0.000617   -0.003385   -0.001114   (  0.000008    0.000007    0.000002 )
       0.003455   -0.000128   -0.000564   (  0.000010    0.000008    0.000002 )
       0.001802   -0.000147    0.002363   (  0.000007    0.000006    0.000001 )
   M - matrix:
       0.000016    0.000001    0.000003   (  0.000000    0.000000    0.000000 )
       0.000001    0.000011    0.000003   (  0.000000    0.000000    0.000000 )
       0.000003    0.000003    0.000007   (  0.000000    0.000000    0.000000 )
    unit cell:
        6.635(16)   8.023(14) 10.562(14)       
      111.95(15)  105.44(16)  89.59(17)  
      V = 500(2) 
   UB - matrix:
      -0.000602   -0.003374   -0.001111   (  0.000008    0.000007    0.000002 )
       0.003438   -0.000145   -0.000571   (  0.000009    0.000007    0.000002 )
       0.001802   -0.000144    0.002363   (  0.000007    0.000005    0.000001 )
   M - matrix:
       0.000015    0.000001    0.000003   (  0.000000    0.000000    0.000000 )
       0.000001    0.000011    0.000003   (  0.000000    0.000000    0.000000 )
       0.000003    0.000003    0.000007   (  0.000000    0.000000    0.000000 )
    unit cell:
        6.661(16)   8.052(14) 10.564(14)       
      112.10(14)  105.49(15)  89.15(17)  
      V = 504(2) 
   UB - matrix:
      -0.000594   -0.003368   -0.001109   (  0.000008    0.000007    0.000002 )
       0.003430   -0.000154   -0.000574   (  0.000009    0.000007    0.000002 )
       0.001801   -0.000141    0.002364   (  0.000007    0.000005    0.000001 )
   M - matrix:
       0.000015    0.000001    0.000003   (  0.000000    0.000000    0.000000 )
       0.000001    0.000011    0.000003   (  0.000000    0.000000    0.000000 )
       0.000003    0.000003    0.000007   (  0.000000    0.000000    0.000000 )
    unit cell:
        6.674(15)   8.068(14) 10.566(13)       
      112.20(14)  105.51(15)  88.91(16)  
      V = 505(2) 
UM TTT INFO: No smaller volume found
Primitive unit cell refinement
UB fit with 478 obs out of 1802 (total:1802,skipped:0) (26.53%)
   UB - matrix:
      -0.000640   -0.003398   -0.001115   (  0.000001    0.000002    0.000001 )
       0.003491   -0.000127   -0.000561   (  0.000001    0.000002    0.000001 )
       0.001807   -0.000150    0.002363   (  0.000001    0.000002    0.000001 )
   M - matrix:
       0.000016    0.000001    0.000003   (  0.000000    0.000000    0.000000 )
       0.000001    0.000012    0.000004   (  0.000000    0.000000    0.000000 )
       0.000003    0.000004    0.000007   (  0.000000    0.000000    0.000000 )
    unit cell:
        6.574(3)   7.992(5) 10.556(5)       
      111.86(5)  105.34(4)  89.88(4)  
      V = 493.5(4) 
   No constraint
   UB - matrix:
      -0.000084    0.002839    0.000557   (  0.000001    0.000001    0.000000 )
       0.003772   -0.000152    0.000281   (  0.000001    0.000002    0.000000 )
       0.000626    0.001331   -0.001182   (  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:
      -0.000084    0.002839    0.000557   (  0.000001    0.000001    0.000000 )
       0.003772   -0.000152    0.000281   (  0.000001    0.000002    0.000000 )
       0.000626    0.001331   -0.001182   (  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 453 obs out of 1802 (total:1802,skipped:0) (25.14%)
    unit cell:
       6.572(2)  7.995(3) 18.810(5)       
      89.55(3)  93.07(3)  90.12(3)  
      V = 987.0(6) 
    unit cell:
       6.5961(16)  7.970(6) 18.799(4)       
      90.0        93.00(2)  90.0      
      V = 987.0(8) 
um TTT end at 0.546055 seconds
PT EWALDPRO COMMAND: UM TWINTTT
UM TWINTTT

UM TWINTTT INFO: Searching cell for component #1...
UM TTT - Duisenberg-like algorithm lattice finding - Rigaku Oxford Diffraction 2004-2024 (version: 1.6)

UM TTT INFO: random number seed 1726737848!
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 76(sub) 399(all), aP(31, 0)   10.60   18.27   25.78  88.68  88.11  86.53 pr:   4979.44, r:    4979.44
Peak table: 500(sub) 1802(all)
Best cell:    76 indexed, Niggli aP(31, 0):    10.60    18.27    25.78    88.68    88.11    86.53 prim:   4979.44, red:    4979.44
UM TTTSOLUTION  1:   2 106(sub) 461(all), aP(31, 0)    6.61   10.61   15.59  72.74  78.53  74.58 pr:    998.72, r:     998.72
UM TTTSOLUTION  2:   3 100(sub) 465(all), aP(31, 0)   10.29   10.61   15.62  88.13  82.10  62.49 pr:   1497.69, r:    1497.69
UM TTTSOLUTION  3:   4 76(sub) 399(all), aP(31, 0)   10.60   18.27   25.78  88.68  88.11  86.53 pr:   4979.44, r:    4979.44
UM TTTSOLUTION  4:   5 90(sub) 360(all), aP(44, 0)   10.25   10.61   25.87  91.52  90.35 117.49 pr:   2495.55, r:    2495.55
Peak table: 500(sub) 1802(all)
Best cell:   106 indexed, Niggli aP(31, 0):     6.61    10.61    15.59    72.74    78.53    74.58 prim:    998.72, red:     998.72
UM TTTSOLUTION  1:   6 106(sub) 461(all), aP(31, 0)    6.61   10.61   15.59  72.74  78.53  74.58 pr:    998.72, r:     998.72
UM TTTSOLUTION  2:   7 100(sub) 465(all), aP(31, 0)   10.29   10.61   15.62  88.13  82.10  62.49 pr:   1497.69, r:    1497.69
UM TTTSOLUTION  3:   8 76(sub) 399(all), aP(31, 0)   10.60   18.27   25.78  88.68  88.11  86.53 pr:   4979.44, r:    4979.44
UM TTTSOLUTION  4:   9 90(sub) 360(all), aP(44, 0)   10.25   10.61   25.87  91.52  90.35 117.49 pr:   2495.55, r:    2495.55
Peak table: 500(sub) 1802(all)
Best cell:   106 indexed, Niggli aP(31, 0):     6.61    10.61    15.59    72.74    78.53    74.58 prim:    998.72, red:     998.72
UM TTTSOLUTION  1:  10 106(sub) 461(all), aP(31, 0)    6.61   10.61   15.59  72.74  78.53  74.58 pr:    998.72, r:     998.72
UM TTTSOLUTION  2:  11 100(sub) 465(all), aP(31, 0)   10.29   10.61   15.62  88.13  82.10  62.49 pr:   1497.69, r:    1497.69
UM TTTSOLUTION  3:  12 76(sub) 399(all), aP(31, 0)   10.60   18.27   25.78  88.68  88.11  86.53 pr:   4979.44, r:    4979.44
UM TTTSOLUTION  4:  13 90(sub) 360(all), aP(44, 0)   10.25   10.61   25.87  91.52  90.35 117.49 pr:   2495.55, r:    2495.55
Peak table: 500(sub) 1802(all)
Best cell:   106 indexed, Niggli aP(31, 0):     6.61    10.61    15.59    72.74    78.53    74.58 prim:    998.72, red:     998.72
UM TTTSOLUTION  1:  14 106(sub) 461(all), aP(31, 0)    6.61   10.61   15.59  72.74  78.53  74.58 pr:    998.72, r:     998.72
UM TTTSOLUTION  2:  15 100(sub) 465(all), aP(31, 0)   10.29   10.61   15.62  88.13  82.10  62.49 pr:   1497.69, r:    1497.69
UM TTTSOLUTION  3:  16 76(sub) 399(all), aP(31, 0)   10.60   18.27   25.78  88.68  88.11  86.53 pr:   4979.44, r:    4979.44
UM TTTSOLUTION  4:  17 90(sub) 360(all), aP(44, 0)   10.25   10.61   25.87  91.52  90.35 117.49 pr:   2495.55, r:    2495.55
Peak table: 500(sub) 1802(all)
Best cell:   106 indexed, Niggli aP(31, 0):     6.61    10.61    15.59    72.74    78.53    74.58 prim:    998.72, red:     998.72
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  18 106(sub) 461(all), aP(31, 0)    6.61   10.61   15.59  72.74  78.53  74.58 pr:    998.72, r:     998.72
UM TTTSOLUTION  2:  19 100(sub) 465(all), aP(31, 0)   10.29   10.61   15.62  88.13  82.10  62.49 pr:   1497.69, r:    1497.69
UM TTTSOLUTION  3:  20 76(sub) 399(all), aP(31, 0)   10.60   18.27   25.78  88.68  88.11  86.53 pr:   4979.44, r:    4979.44
UM TTTSOLUTION  4:  21 90(sub) 360(all), aP(44, 0)   10.25   10.61   25.87  91.52  90.35 117.49 pr:   2495.55, r:    2495.55
Peak table: 500(sub) 1802(all)
Best cell:   106 indexed, Niggli aP(31, 0):     6.61    10.61    15.59    72.74    78.53    74.58 prim:    998.72, red:     998.72
UM TTTSOLUTION  1:  22 106(sub) 461(all), aP(31, 0)    6.61   10.61   15.59  72.74  78.53  74.58 pr:    998.72, r:     998.72
UM TTTSOLUTION  2:  23 100(sub) 465(all), aP(31, 0)   10.29   10.61   15.62  88.13  82.10  62.49 pr:   1497.69, r:    1497.69
UM TTTSOLUTION  3:  24 76(sub) 399(all), aP(31, 0)   10.60   18.27   25.78  88.68  88.11  86.53 pr:   4979.44, r:    4979.44
UM TTTSOLUTION  4:  25 90(sub) 360(all), aP(44, 0)   10.25   10.61   25.87  91.52  90.35 117.49 pr:   2495.55, r:    2495.55
Peak table: 500(sub) 1802(all)
Best cell:   106 indexed, Niggli aP(31, 0):     6.61    10.61    15.59    72.74    78.53    74.58 prim:    998.72, red:     998.72
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  26 117(sub) 460(all), aP(31, 0)    6.58   10.62   15.46  73.20  79.43  74.78 pr:    991.03, r:     991.03
UM TTTSOLUTION  2:  27 120(sub) 465(all), aP(31, 0)   10.37   10.62   15.42  88.62  82.02  62.27 pr:   1487.62, r:    1487.62
UM TTTSOLUTION  3:  28 108(sub) 424(all), mC(41, 2)   37.62   16.00    6.57  90.13  93.05  89.64 pr:   1975.61, r:    3951.23
UM TTTSOLUTION  4:  29 90(sub) 360(all), aP(44, 0)   10.25   10.61   25.87  91.52  90.35 117.49 pr:   2495.55, r:    2495.55
Peak table: 500(sub) 1802(all)
Best cell:   117 indexed, Niggli aP(31, 0):     6.58    10.62    15.46    73.20    79.43    74.78 prim:    991.03, red:     991.03
UM TTTSOLUTION  1:  30 117(sub) 460(all), aP(31, 0)    6.58   10.62   15.46  73.20  79.43  74.78 pr:    991.03, r:     991.03
UM TTTSOLUTION  2:  31 120(sub) 465(all), aP(31, 0)   10.37   10.62   15.42  88.62  82.02  62.27 pr:   1487.62, r:    1487.62
UM TTTSOLUTION  3:  32 97(sub) 451(all), aP(44, 0)   10.92   15.64   18.92  93.98 102.31 108.37 pr:   2963.88, r:    2963.88
UM TTTSOLUTION  4:  33 108(sub) 445(all), aP(44, 0)   13.86   15.99   24.79 108.45  92.06 106.91 pr:   4938.05, r:    4938.05
UM TTTSOLUTION  5:  34 101(sub) 443(all), aP(31, 0)   13.85   24.91   31.28  70.26  88.83  77.21 pr:   9888.94, r:    9888.94
UM TTTSOLUTION  6:  35 103(sub) 426(all), aP(31, 0)   10.92   13.16   29.64  84.43  83.48  69.52 pr:   3957.36, r:    3957.36
UM TTTSOLUTION  7:  36 108(sub) 424(all), mC(41, 2)   37.62   16.00    6.57  90.13  93.05  89.64 pr:   1975.61, r:    3951.23
Peak table: 500(sub) 1802(all)
Best cell:   117 indexed, Niggli aP(31, 0):     6.58    10.62    15.46    73.20    79.43    74.78 prim:    991.03, red:     991.03
UM TTTSOLUTION  1:  37 117(sub) 460(all), aP(31, 0)    6.58   10.62   15.46  73.20  79.43  74.78 pr:    991.03, r:     991.03
UM TTTSOLUTION  2:  38 116(sub) 463(all), aP(44, 0)   13.87   15.99   19.80 101.93 101.32 106.92 pr:   3951.90, r:    3951.90
UM TTTSOLUTION  3:  39 120(sub) 465(all), aP(31, 0)   10.37   10.62   15.42  88.62  82.02  62.27 pr:   1487.62, r:    1487.62
UM TTTSOLUTION  4:  40 109(sub) 453(all), aP(44, 0)   10.92   15.71   18.95  93.70 102.44 108.48 pr:   2981.28, r:    2981.28
UM TTTSOLUTION  5:  41 119(sub) 449(all), aP(31, 0)   13.86   15.48   24.89  84.04  77.10  72.04 pr:   4948.16, r:    4948.16
UM TTTSOLUTION  6:  42 101(sub) 443(all), aP(31, 0)   13.85   24.91   31.28  70.26  88.83  77.21 pr:   9888.94, r:    9888.94
UM TTTSOLUTION  7:  43 101(sub) 436(all), aP(44, 0)   13.86   18.36   27.94  92.67  91.53 103.00 pr:   6916.81, r:    6916.81
Peak table: 500(sub) 1802(all)
Best cell:   117 indexed, Niggli aP(31, 0):     6.58    10.62    15.46    73.20    79.43    74.78 prim:    991.03, red:     991.03
UM TTTSOLUTION  1:  44 117(sub) 460(all), aP(31, 0)    6.58   10.62   15.46  73.20  79.43  74.78 pr:    991.03, r:     991.03
UM TTTSOLUTION  2:  45 116(sub) 463(all), aP(44, 0)   13.87   15.99   19.80 101.93 101.32 106.92 pr:   3951.90, r:    3951.90
UM TTTSOLUTION  3:  46 120(sub) 465(all), aP(31, 0)   10.37   10.62   15.42  88.62  82.02  62.27 pr:   1487.62, r:    1487.62
UM TTTSOLUTION  4:  47 109(sub) 453(all), aP(44, 0)   10.92   15.71   18.95  93.70 102.44 108.48 pr:   2981.28, r:    2981.28
UM TTTSOLUTION  5:  48 119(sub) 449(all), aP(31, 0)   13.86   15.48   24.89  84.04  77.10  72.04 pr:   4948.16, r:    4948.16
UM TTTSOLUTION  6:  49 101(sub) 443(all), aP(31, 0)   13.85   24.91   31.28  70.26  88.83  77.21 pr:   9888.94, r:    9888.94
UM TTTSOLUTION  7:  50 101(sub) 436(all), aP(44, 0)   13.86   18.36   27.94  92.67  91.53 103.00 pr:   6916.81, r:    6916.81
Peak table: 500(sub) 1802(all)
Best cell:   117 indexed, Niggli aP(31, 0):     6.58    10.62    15.46    73.20    79.43    74.78 prim:    991.03, red:     991.03
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  51 130(sub) 461(all), aP(31, 0)    6.58   10.59   15.47  73.34  79.60  74.69 pr:    988.97, r:     988.97
UM TTTSOLUTION  2:  52 116(sub) 463(all), aP(44, 0)   13.87   15.99   19.80 101.93 101.32 106.92 pr:   3951.90, r:    3951.90
UM TTTSOLUTION  3:  53 120(sub) 465(all), aP(31, 0)   10.37   10.62   15.42  88.62  82.02  62.27 pr:   1487.62, r:    1487.62
UM TTTSOLUTION  4:  54 126(sub) 451(all), aP(44, 0)   10.90   15.67   18.96  93.94 102.44 108.37 pr:   2968.84, r:    2968.84
UM TTTSOLUTION  5:  55 119(sub) 449(all), aP(31, 0)   13.86   15.48   24.89  84.04  77.10  72.04 pr:   4948.16, r:    4948.16
UM TTTSOLUTION  6:  56 123(sub) 447(all), aP(31, 0)   13.88   24.90   31.27  70.09  88.84  77.06 pr:   9882.18, r:    9882.18
UM TTTSOLUTION  7:  57 115(sub) 436(all), aP(31, 0)   13.86   24.77   27.93  68.06  88.47  88.05 pr:   8886.45, r:    8886.45
Peak table: 500(sub) 1802(all)
Best cell:   130 indexed, Niggli aP(31, 0):     6.58    10.59    15.47    73.34    79.60    74.69 prim:    988.97, red:     988.97
UM TTTSOLUTION  1:  58 133(sub) 453(all), mI(41, 2)    6.58    8.03   18.81  89.53  93.05  90.20 pr:    495.88, r:     991.77
UM TTTSOLUTION  2:  59 123(sub) 467(all), aP(44, 0)   10.36   10.55   22.83  91.60  93.57  96.91 pr:   2469.46, r:    2469.46
UM TTTSOLUTION  3:  60 116(sub) 463(all), aP(44, 0)   13.87   15.99   19.80 101.93 101.32 106.92 pr:   3951.90, r:    3951.90
UM TTTSOLUTION  4:  61 120(sub) 465(all), aP(31, 0)   10.37   10.62   15.42  88.62  82.02  62.27 pr:   1487.62, r:    1487.62
UM TTTSOLUTION  5:  62 120(sub) 453(all), mP(33, 1)    6.58    7.99   18.83  90.55  92.99  89.98 pr:    988.06, r:     988.06
UM TTTSOLUTION  6:  63 126(sub) 451(all), aP(44, 0)   10.90   15.67   18.96  93.94 102.44 108.37 pr:   2968.84, r:    2968.84
UM TTTSOLUTION  7:  64 119(sub) 449(all), aP(31, 0)   13.86   15.48   24.89  84.04  77.10  72.04 pr:   4948.16, r:    4948.16
Peak table: 500(sub) 1802(all)
Best cell:   133 indexed, Niggli mI(41, 2):     6.58     8.03    18.81    89.53    93.05    90.20 prim:    495.88, red:     991.77
UM TTTSOLUTION  1:  65 133(sub) 453(all), mI(41, 2)    6.58    8.03   18.81  89.53  93.05  90.20 pr:    495.88, r:     991.77
UM TTTSOLUTION  2:  66 123(sub) 467(all), aP(44, 0)   10.36   10.55   22.83  91.60  93.57  96.91 pr:   2469.46, r:    2469.46
UM TTTSOLUTION  3:  67 116(sub) 463(all), aP(44, 0)   13.87   15.99   19.80 101.93 101.32 106.92 pr:   3951.90, r:    3951.90
UM TTTSOLUTION  4:  68 120(sub) 465(all), aP(31, 0)   10.37   10.62   15.42  88.62  82.02  62.27 pr:   1487.62, r:    1487.62
UM TTTSOLUTION  5:  69 120(sub) 453(all), mP(33, 1)    6.58    7.99   18.83  90.55  92.99  89.98 pr:    988.06, r:     988.06
UM TTTSOLUTION  6:  70 126(sub) 451(all), aP(44, 0)   10.90   15.67   18.96  93.94 102.44 108.37 pr:   2968.84, r:    2968.84
UM TTTSOLUTION  7:  71 119(sub) 449(all), aP(31, 0)   13.86   15.48   24.89  84.04  77.10  72.04 pr:   4948.16, r:    4948.16
Peak table: 500(sub) 1802(all)
Best cell:   133 indexed, Niggli mI(41, 2):     6.58     8.03    18.81    89.53    93.05    90.20 prim:    495.88, red:     991.77
UM TTTSOLUTION  1:  72 133(sub) 453(all), mI(41, 2)    6.58    8.03   18.81  89.53  93.05  90.20 pr:    495.88, r:     991.77
UM TTTSOLUTION  2:  73 123(sub) 467(all), aP(44, 0)   10.36   10.55   22.83  91.60  93.57  96.91 pr:   2469.46, r:    2469.46
UM TTTSOLUTION  3:  74 116(sub) 463(all), aP(44, 0)   13.87   15.99   19.80 101.93 101.32 106.92 pr:   3951.90, r:    3951.90
UM TTTSOLUTION  4:  75 120(sub) 465(all), aP(31, 0)   10.37   10.62   15.42  88.62  82.02  62.27 pr:   1487.62, r:    1487.62
UM TTTSOLUTION  5:  76 120(sub) 453(all), mP(33, 1)    6.58    7.99   18.83  90.55  92.99  89.98 pr:    988.06, r:     988.06
UM TTTSOLUTION  6:  77 126(sub) 451(all), aP(44, 0)   10.90   15.67   18.96  93.94 102.44 108.37 pr:   2968.84, r:    2968.84
UM TTTSOLUTION  7:  78 119(sub) 449(all), aP(31, 0)   13.86   15.48   24.89  84.04  77.10  72.04 pr:   4948.16, r:    4948.16
Peak table: 500(sub) 1802(all)
Best cell:   133 indexed, Niggli mI(41, 2):     6.58     8.03    18.81    89.53    93.05    90.20 prim:    495.88, red:     991.77
UM TTTSOLUTION  1:  79 133(sub) 453(all), mI(41, 2)    6.58    8.03   18.81  89.53  93.05  90.20 pr:    495.88, r:     991.77
UM TTTSOLUTION  2:  80 123(sub) 467(all), aP(44, 0)   10.36   10.55   22.83  91.60  93.57  96.91 pr:   2469.46, r:    2469.46
UM TTTSOLUTION  3:  81 116(sub) 463(all), aP(44, 0)   13.87   15.99   19.80 101.93 101.32 106.92 pr:   3951.90, r:    3951.90
UM TTTSOLUTION  4:  82 120(sub) 465(all), aP(31, 0)   10.37   10.62   15.42  88.62  82.02  62.27 pr:   1487.62, r:    1487.62
UM TTTSOLUTION  5:  83 120(sub) 453(all), mP(33, 1)    6.58    7.99   18.83  90.55  92.99  89.98 pr:    988.06, r:     988.06
UM TTTSOLUTION  6:  84 126(sub) 451(all), aP(44, 0)   10.90   15.67   18.96  93.94 102.44 108.37 pr:   2968.84, r:    2968.84
UM TTTSOLUTION  7:  85 119(sub) 449(all), aP(31, 0)   13.86   15.48   24.89  84.04  77.10  72.04 pr:   4948.16, r:    4948.16
Peak table: 500(sub) 1802(all)
Best cell:   133 indexed, Niggli mI(41, 2):     6.58     8.03    18.81    89.53    93.05    90.20 prim:    495.88, red:     991.77
Make subset: 0.00024
Make T-vectors: 0.08200
Make unit cell: 0.27544
UM TTT INFO: Volume check
Primitive unit cell refinement volume check
UB fit with 476 obs out of 1802 (total:1802,skipped:0) (26.42%)
   UB - matrix:
       0.000638    0.003385   -0.001111   (  0.000001    0.000001    0.000000 )
      -0.003487    0.000132   -0.000563   (  0.000001    0.000002    0.000000 )
      -0.001812    0.000140    0.002364   (  0.000001    0.000001    0.000000 )
   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:
       6.574(3)  7.992(4) 10.555(5)       
      68.13(5)  74.65(4)  89.82(4)  
      V = 493.4(4) 
UB fit with 476 obs out of 1802 (total:1802,skipped:0) (26.42%)
   UB - matrix:
       0.000641    0.003398   -0.001116   (  0.000001    0.000002    0.000001 )
      -0.003490    0.000131   -0.000562   (  0.000001    0.000002    0.000001 )
      -0.001807    0.000152    0.002362   (  0.000001    0.000002    0.000001 )
   M - matrix:
       0.000016    0.000001   -0.000003   (  0.000000    0.000000    0.000000 )
       0.000001    0.000012   -0.000004   (  0.000000    0.000000    0.000000 )
      -0.000003   -0.000004    0.000007   (  0.000000    0.000000    0.000000 )
    unit cell:
       6.574(3)  7.992(4) 10.555(5)       
      68.13(5)  74.65(4)  89.82(4)  
      V = 493.4(4) 
UB fit with 476 obs out of 1802 (total:1802,skipped:0) (26.42%)
   UB - matrix:
       0.000641    0.003398   -0.001116   (  0.000001    0.000002    0.000001 )
      -0.003490    0.000131   -0.000562   (  0.000001    0.000002    0.000001 )
      -0.001807    0.000152    0.002362   (  0.000001    0.000002    0.000001 )
   M - matrix:
       0.000016    0.000001   -0.000003   (  0.000000    0.000000    0.000000 )
       0.000001    0.000012   -0.000004   (  0.000000    0.000000    0.000000 )
      -0.000003   -0.000004    0.000007   (  0.000000    0.000000    0.000000 )
    unit cell:
       6.574(3)  7.992(4) 10.555(5)       
      68.13(5)  74.65(4)  89.82(4)  
      V = 493.4(4) 
UM TTT INFO: No smaller volume found
Primitive unit cell refinement
UB fit with 476 obs out of 1802 (total:1802,skipped:0) (26.42%)
   UB - matrix:
       0.000641    0.003398   -0.001116   (  0.000001    0.000002    0.000001 )
      -0.003490    0.000131   -0.000562   (  0.000001    0.000002    0.000001 )
      -0.001807    0.000152    0.002362   (  0.000001    0.000002    0.000001 )
   M - matrix:
       0.000016    0.000001   -0.000003   (  0.000000    0.000000    0.000000 )
       0.000001    0.000012   -0.000004   (  0.000000    0.000000    0.000000 )
      -0.000003   -0.000004    0.000007   (  0.000000    0.000000    0.000000 )
    unit cell:
       6.574(3)  7.992(4) 10.555(5)       
      68.13(5)  74.65(4)  89.82(4)  
      V = 493.4(4) 
   No constraint
   UB - matrix:
      -0.000084    0.002839    0.000557   (  0.000001    0.000001    0.000000 )
       0.003772   -0.000152    0.000281   (  0.000001    0.000002    0.000000 )
       0.000626    0.001331   -0.001182   (  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:
      -0.000084    0.002839    0.000557   (  0.000001    0.000001    0.000000 )
       0.003772   -0.000152    0.000281   (  0.000001    0.000002    0.000000 )
       0.000626    0.001331   -0.001182   (  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 453 obs out of 1802 (total:1802,skipped:0) (25.14%)
    unit cell:
       6.572(2)  7.996(3) 18.811(5)       
      89.55(3)  93.08(3)  90.14(3)  
      V = 987.0(6) 
    unit cell:
       6.5965(16)  7.970(6) 18.801(4)       
      90.0        93.00(2)  90.0      
      V = 987.0(8) 
um TTT end at 0.561896 seconds

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 1726737849!
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
Peak table: 500(sub) 1349(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 500(sub) 1349(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 500(sub) 1349(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 500(sub) 1349(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 1349(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 1349(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 1349(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 1349(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:   1 43(sub) 200(all), mI(41, 2)    6.60    8.00   18.98  90.22  93.79  89.62 pr:   1000.81, r:    1000.81
Peak table: 500(sub) 1349(all)
Best cell:    43 indexed, Niggli mI(41, 2):     6.60     8.00    18.98    90.22    93.79    89.62 prim:   1000.81, red:    1000.81
UM TTTSOLUTION  1:   2 43(sub) 200(all), mI(41, 2)    6.60    8.00   18.98  90.22  93.79  89.62 pr:   1000.81, r:    1000.81
Peak table: 500(sub) 1349(all)
Best cell:    43 indexed, Niggli mI(41, 2):     6.60     8.00    18.98    90.22    93.79    89.62 prim:   1000.81, red:    1000.81
UM TTTSOLUTION  1:   3 43(sub) 200(all), mI(41, 2)    6.60    8.00   18.98  90.22  93.79  89.62 pr:   1000.81, r:    1000.81
Peak table: 500(sub) 1349(all)
Best cell:    43 indexed, Niggli mI(41, 2):     6.60     8.00    18.98    90.22    93.79    89.62 prim:   1000.81, red:    1000.81
UM TTTSOLUTION  1:   4 43(sub) 200(all), mI(41, 2)    6.60    8.00   18.98  90.22  93.79  89.62 pr:   1000.81, r:    1000.81
Peak table: 500(sub) 1349(all)
Best cell:    43 indexed, Niggli mI(41, 2):     6.60     8.00    18.98    90.22    93.79    89.62 prim:   1000.81, red:    1000.81
Make subset: 0.00025
Make T-vectors: 0.04236
Make unit cell: 0.01770
Primitive unit cell refinement
UB fit with 207 obs out of 1349 (total:1802,skipped:453) (15.34%)
   UB - matrix:
       0.002098   -0.001994   -0.001045   (  0.000001    0.000001    0.000000 )
      -0.002599   -0.002695    0.001681   (  0.000001    0.000002    0.000000 )
      -0.002108    0.000620   -0.001763   (  0.000001    0.000001    0.000000 )
   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(9)  7.974(10) 10.576(16)       
      67.66(13) 75.28(12)  90.55(10)  
      V = 493(1) 
   No constraint
   UB - matrix:
      -0.001590   -0.002534    0.000514   (  0.000006    0.000005    0.000002 )
       0.001788   -0.001852   -0.000839   (  0.000005    0.000004    0.000002 )
       0.002977   -0.000255    0.000895   (  0.000005    0.000004    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:
      -0.001590   -0.002534    0.000514   (  0.000006    0.000005    0.000002 )
       0.001788   -0.001852   -0.000839   (  0.000005    0.000004    0.000002 )
       0.002977   -0.000255    0.000895   (  0.000005    0.000004    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 200 obs out of 1349 (total:1802,skipped:453) (14.83%)
    unit cell:
       6.586(9)  7.972(12) 18.92(2)        
      90.35(11) 93.93(11)  89.78(11) 
      V = 991(2) 
    unit cell:
       6.609(14)  7.948(12) 18.91(2)       
      90.0       93.80(14)  90.0     
      V = 991(3) 
um TTT end at 0.163839 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: 1802
Component 1: refined and used for overlap check
UM SARRAY 0  -0.00008   0.00284   0.00056    0.00377  -0.00015   0.00028    0.00063   0.00133  -0.00118
Component 2: refined and used for overlap check
UM SARRAY 1  -0.00159  -0.00253   0.00051    0.00179  -0.00185  -0.00084    0.00298  -0.00025   0.00089
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=  1802 skipped=     0 used=  1802 indexed=   453
Pre refinement indexation of component 2: all=  1802 skipped=     0 used=  1802 indexed=   205
 
Twin analysis: Component 1 with component 2
TL  =UB[1]-1*UB[2]:   0.6406  -0.4567  -0.1714    -0.0926  -0.7375   0.2803    -2.2850  -0.8574  -0.5324   det 0.995921
TL-1=UB[2]*UB[1]-1:   0.6356  -0.0966  -0.2555    -0.6927  -0.7358  -0.1644    -1.6124   1.5993  -0.5169   det 1.004096
Rot= -143.7477 deg around the following vectors: 
Reciprocal space (hkl): 0.5875 -0.1624 -0.7927
Direct space (uvw)    : 0.9727 -0.1813 -0.1451
Distances component 0 with component 1: Aver=0.0013594 Ang-1, min=0.0002514 Ang-1, max=0.0024097 Ang-1
Twin analysis: Component 2 with component 1
TL  =UB[2]-1*UB[1]:   0.6356  -0.0966  -0.2555    -0.6927  -0.7358  -0.1644    -1.6124   1.5993  -0.5169   det 1.004096
TL-1=UB[1]*UB[2]-1:   0.6406  -0.4567  -0.1714    -0.0926  -0.7375   0.2803    -2.2850  -0.8574  -0.5324   det 0.995921
Rot= 143.7477 deg around the following vectors: 
Reciprocal space (hkl): 0.5886 -0.1564 -0.7932
Direct space (uvw)    : 0.9724 -0.1863 -0.1405
Distances component 1 with component 0: Aver=0.0013886 Ang-1, min=0.0000236 Ang-1, max=0.0025971 Ang-1
Component overlap analysis: Overlap distance 0.00700 Ang-1
Reflections in peak table: 1802 of which 1802 are used.
Component 1:          0 used
Component 2:          0 used
      total:          0 used (non-overlapping>0.00700) of 1802 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:
      -0.000084    0.002839    0.000557   (  0.000001    0.000001    0.000000 )
       0.003772   -0.000153    0.000281   (  0.000001    0.000002    0.000000 )
       0.000626    0.001330   -0.001182   (  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:
      -0.000084    0.002839    0.000557   (  0.000001    0.000001    0.000000 )
       0.003772   -0.000153    0.000281   (  0.000001    0.000002    0.000000 )
       0.000626    0.001330   -0.001182   (  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 453 obs out of 1802 (total:1802,skipped:0) (25.14%)
    unit cell:
       6.573(2)  7.996(3) 18.810(6)       
      89.55(3)  93.07(3)  90.12(3)  
      V = 987.1(6) 
    unit cell:
       6.5962(16)  7.971(6) 18.800(4)       
      90.0        93.00(2)  90.0      
      V = 987.1(8) 
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: 1802
Component 1: refined and not used for overlap check
UM SARRAY 0  -0.00008   0.00284   0.00056    0.00377  -0.00015   0.00028    0.00063   0.00133  -0.00118
Component 2: refined and not used for overlap check
UM SARRAY 1  -0.00159  -0.00253   0.00051    0.00179  -0.00185  -0.00084    0.00298  -0.00025   0.00089
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=  1802 skipped=     0 used=  1802 indexed=   453
Pre refinement indexation of component 2: all=  1802 skipped=     0 used=  1802 indexed=   205
 
Component overlap analysis: Overlap distance 0.00700 Ang-1
Reflections in peak table: 1802 of which 1802 are used.
      total:          0 used (non-overlapping>0.00700) of 1802 usable
 
Indexation component 1
-Indexed pre=453 post=453
-Pre UB
 UM SARRAY 0  -0.00008   0.00284   0.00056    0.00377  -0.00015   0.00028    0.00063   0.00133  -0.00118
-Post UB
 UM SARRAY 0  -0.00008   0.00284   0.00056    0.00377  -0.00015   0.00028    0.00063   0.00133  -0.00118
-Pre cell
     6.57227      7.99552     18.81061       89.54735     93.07671     90.13617      987.01598  
 (   0.00221) (   0.00329) (   0.00565)   (   0.02860) (   0.02878) (   0.03507)   (   0.60597) 
-Post cell
     6.57255      7.99582     18.80979       89.55233     93.07126     90.11623      987.05747  
 (   0.00221) (   0.00329) (   0.00565)   (   0.02860) (   0.02878) (   0.03507)   (   0.60602) 
Indexation component 2
-Indexed pre=205 post=196
-Pre UB
 UM SARRAY 1  -0.00159  -0.00253   0.00051    0.00179  -0.00185  -0.00084    0.00298  -0.00025   0.00089
-Post UB
 UM SARRAY 1  -0.00159  -0.00254   0.00051    0.00180  -0.00185  -0.00084    0.00296  -0.00026   0.00090
-Pre cell
     6.58635      7.97201     18.91991       90.35174     93.92888     89.78480      991.05840  
 (   0.00696) (   0.00989) (   0.02033)   (   0.09363) (   0.08672) (   0.09281)   (   1.93577) 
-Post cell
     6.59177      7.96961     18.86354       90.29809     93.64656     89.78590      988.94927  
 (   0.00696) (   0.00988) (   0.02023)   (   0.09348) (   0.08657) (   0.09274)   (   1.92998) 
 
UB fit with 453 obs out of 1802 (total:1802,skipped:0) (25.14%)
   UB - matrix:
      -0.000084    0.002839    0.000557   (  0.000001    0.000001    0.000000 )
       0.003772   -0.000153    0.000281   (  0.000001    0.000002    0.000000 )
       0.000626    0.001330   -0.001182   (  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:
       6.573(2)  7.996(3) 18.810(6)       
      89.55(3)  93.07(3)  90.12(3)  
      V = 987.1(6) 
UB fit with 453 obs out of 1802 (total:1802,skipped:0) (25.14%)
   UB - matrix:
      -0.000084    0.002839    0.000557   (  0.000001    0.000001    0.000000 )
       0.003772   -0.000153    0.000281   (  0.000001    0.000002    0.000000 )
       0.000626    0.001330   -0.001182   (  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:
       6.573(2)  7.996(3) 18.810(6)       
      89.55(3)  93.07(3)  90.12(3)  
      V = 987.1(6) 
   No constraint
   UB - matrix:
      -0.000084    0.002839    0.000557   (  0.000001    0.000001    0.000000 )
       0.003772   -0.000153    0.000281   (  0.000001    0.000002    0.000000 )
       0.000626    0.001330   -0.001182   (  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:
      -0.000084    0.002839    0.000557   (  0.000001    0.000001    0.000000 )
       0.003772   -0.000153    0.000281   (  0.000001    0.000002    0.000000 )
       0.000626    0.001330   -0.001182   (  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 453 obs out of 1802 (total:1802,skipped:0) (25.14%)
    unit cell:
       6.573(2)  7.996(3) 18.810(6)       
      89.55(3)  93.07(3)  90.12(3)  
      V = 987.1(6) 
    unit cell:
       6.5962(16)  7.971(6) 18.800(4)       
      90.0        93.00(2)  90.0      
      V = 987.1(8) 
PT EWALDPRO COMMAND: um i
um i
   No constraint
   UB - matrix:
      -0.000084    0.002839    0.000557   (  0.000001    0.000001    0.000000 )
       0.003772   -0.000153    0.000281   (  0.000001    0.000002    0.000000 )
       0.000626    0.001330   -0.001182   (  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:
      -0.000084    0.002839    0.000557   (  0.000001    0.000001    0.000000 )
       0.003772   -0.000153    0.000281   (  0.000001    0.000002    0.000000 )
       0.000626    0.001330   -0.001182   (  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 453 obs out of 1802 (total:1802,skipped:0) (25.14%)
    unit cell:
       6.573(2)  7.996(3) 18.810(6)       
      89.55(3)  93.07(3)  90.12(3)  
      V = 987.1(6) 
    unit cell:
       6.5962(16)  7.971(6) 18.800(4)       
      90.0        93.00(2)  90.0      
      V = 987.1(8) 
Writing tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7294\exp_7294_peakhunt"
WD P/CAL INFO: D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7294\exp_7294_cracker.par written
 
Instrument model: dd: 647.00, x0: 387.56, y0: 193.32, 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_7294\exp_7294.CAP_shape' to 'D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7294\bup\exp_7294_Thu-Sep-19-11-24-19-2024.CAP_shape')
CRYSALIS INFO: No changes in tabbin file! Automatic save skipped (pWriteKM4PeakTableAndPrintTABBIN)!
PRO INFO: Start data reduction with options
MEMORY INFO: Memory PF:12863.0, Ph:7985.0, V:4928.0;  
MEMORY INFO: Process info - Handles: 1065, Memory: PF:287.5,peak PF: 412.1, WS: 257.7, peak WS: 381.1
MEMORY INFO: RED G:5.2,H:0.5 (#998),V:160.5 (#26)
MEMORY INFO: Tracker: RED 163.3 (#7)
MEMORY INFO: Image pool: RED 6.8/100.0 (#6, page size: 4096)
MEMORY INFO: tracker memory not in use!
MEMORY INFO: tracker memory not in use!
MEMORY INFO: tracker memory not in use!
 
DELETE INFO: Deleting all tmp folder files files... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7294\tmp\*.*)
DELETE INFO: Deleting all tmp folder files files... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7294\tmp\csdsearches_online_Rigaku\*.*)
DELETE INFO: Deleting all tmp folder files files... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7294\tmp\csdsearches_Rigaku\*.*)
DELETE INFO: Deleting rpi files... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7294\tmp\exp_7294_proffitpea*.rpi)
DELETE INFO: Deleting tab files... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7294\tmp\exp_7294_proffitpea*.tabbin)
DELETE INFO: Deleting rrpprof files... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7294\tmp\exp_7294*.rrpprof)
DELETE INFO: Deleting rrpprofinfo files... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7294\tmp\exp_7294*.rrpprofinfo)
DELETE INFO: Deleting dat files... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7294\tmp\exp_7294*.dat)
DELETE INFO: Deleting ppc2 files... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7294\tmp\exp_7294*.ppc2)
DELETE INFO: Deleting bbm files... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7294\tmp\exp_7294*.bbm)
DELETE INFO: Deleting pcorr files... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7294\tmp\exp_7294*.pcorr)
DELETE INFO: Deleting tab files... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7294\tmp\exp_7294_proffitpea*.tab)
DELETE INFO: Deleting inc files... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7294\tmp\exp_7294*.inc)
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 11:24:29 2024
Experiment file name: D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7294\exp_7294
Output file name: D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7294\exp_7294
Data reduction with user settings (from the wizard)
   UB - matrix:
      -0.000084    0.002839    0.000557   (  0.000001    0.000001    0.000000 )
       0.003772   -0.000153    0.000281   (  0.000001    0.000002    0.000000 )
       0.000626    0.001330   -0.001182   (  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:
       6.573(2)  7.996(3) 18.810(6)       
      89.55(3)  93.07(3)  90.12(3)  
      V = 987.1(6) 
    unit cell:
       6.5962(16)  7.971(6) 18.800(4)       
      90.0        93.00(2)  90.0      
      V = 987.1(8) 
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_7294\plots_red\exp_7294_bg.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7294\plots_red\exp_7294_ppcriterion1.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7294\plots_red\exp_7294_ppcriterion2.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7294\plots_red\exp_7294_predictaccuracyvsframe.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7294\plots_red\exp_7294_predictaccuracyvstheta.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7294\plots_red\exp_7294_profiles.dat)
DELETE INFO: Deleting dat files... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7294\plots_red\exp_7294_profilecorr*.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7294\plots_red\exp_7294_latticeperrun.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7294\plots_red\exp_7294_refinedsubmodels.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7294\plots_red\exp_7294_lattice.dat)
DELETE INFO: Deleting ini file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7294\expinfo\exp_7294_coverage.ini)
DELETE INFO: Deleting ini file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7294\expinfo\exp_7294_coverage.ini_report)
DELETE INFO: Deleting ini file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7294\expinfo\exp_7294_crystal.ini_report)
DELETE INFO: Deleting ini file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7294\expinfo\exp_7294_coverage.ini_report)
DELETE INFO: Deleting ini file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7294\expinfo\exp_7294_datared.ini_report)
DELETE INFO: Deleting rrprof file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7294\exp_7294.rrpprof)
DELETE INFO: Deleting skipregion txt files... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7294\exp_7294_skipregion.txt)
DELETE INFO: Deleting overflow txt files... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7294\exp_7294_overflow.txt)
DELETE INFO: Deleting edgeskip txt files... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7294\exp_7294_edgeskip.txt)
DELETE INFO: Deleting cif file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7294\exp_7294.cif)
DELETE INFO: Deleting cif_od file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7294\exp_7294.cif_od)
DELETE INFO: Deleting _dyn.cif_cap file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7294\exp_7294_dyn.cif_cap)
DELETE INFO: Deleting cif_pets file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7294\exp_7294.cif_pets)
DELETE INFO: Deleting _dyn.cif_pets file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7294\exp_7294_dyn.cif_pets)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7294\plots_red\exp_7294_absscale.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7294\plots_red\exp_7294_absscaleint.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7294\plots_red\exp_7294_absscaleintcorr.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7294\plots_red\exp_7294_absscaleres.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7294\plots_red\exp_7294_absscalerescorr.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7294\plots_red\exp_7294_bfactor.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7294\plots_red\exp_7294_afactor.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7294\plots_red\exp_7294_cover.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7294\plots_red\exp_7294_hklplot.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7294\plots_red\exp_7294_resolutionstats.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7294\plots_red\exp_7294_rint.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7294\plots_red\exp_7294_chi2bm.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7294\plots_red\exp_7294_chi2am.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7294\plots_red\exp_7294_stickabsorption.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7294\plots_red\exp_7294_incidence.dat)
DELETE INFO: Deleting grl file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7294\exp_7294.grl)
DELETE INFO: Deleting ins file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7294\exp_7294.ins)
DELETE INFO: Deleting eqv file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7294\exp_7294.eqv)
DELETE INFO: Deleting hkl file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7294\exp_7294.hkl)
DELETE INFO: Deleting hklgral file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7294\exp_7294.hklgral)
DELETE INFO: Deleting p4p file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7294\exp_7294.p4p)
DELETE INFO: Deleting p4pgral file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7294\exp_7294.p4pgral)
DELETE INFO: Deleting rint file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7294\exp_7294.rint)
DELETE INFO: Deleting rint_redun file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7294\exp_7294.rint_redun)
DELETE INFO: Deleting errmod file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7294\exp_7294.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 11:24:29 2024
Experiment file name: D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7294\exp_7294
Maximum reflection width (in deg): 0.50
I/sigma threshold: 7.00

   UB - matrix:
      -0.000084    0.002839    0.000557   (  0.000001    0.000001    0.000000 )
       0.003772   -0.000153    0.000281   (  0.000001    0.000002    0.000000 )
       0.000626    0.001330   -0.001182   (  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:
       6.573(2)  7.996(3) 18.810(6)       
      89.55(3)  93.07(3)  90.12(3)  
      V = 987.1(6) 
    unit cell:
       6.5962(16)  7.971(6) 18.800(4)       
      90.0        93.00(2)  90.0      
      V = 987.1(8) 
Lattice type I used

*** 3D peak analysis started - run 1 ***
Run 1 Omega scan: (-60.000 - 60.000,480 frames, 0.250 sec, 0.250 deg) at th=0.000, ka=0.000,ph=0.000 (rot geo dd=647.000)
HKL list info: 2908 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_7294\MicroED_HyPix_2024-03-26_CG.ccd): valid corners=0 polygons=2
CCD reject setup:
Corner(s): 
Polygon 1: (-1,-1), (-1,9), (774,9), (774,-1), 
Polygon 2: (-1,374), (-1,384), (774,384), (774,374), 
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=480, width=0.250
  - Required frames: #=50, start=1, end=50,
BACKGROUND INFO: Creating background file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7294\tmp\exp_7294_back_1_1.img
BACKGROUND INFO: Creating background sigma file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7294\tmp\exp_7294_backsig_1_1.img
BACKGROUND INFO: Creating background info file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7294\tmp\exp_7294_back_1_1.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=480, width=0.250
  - Required frames: #=50, start=51, end=100,
BACKGROUND INFO: Creating background file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7294\tmp\exp_7294_back_1_51.img
BACKGROUND INFO: Creating background sigma file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7294\tmp\exp_7294_backsig_1_51.img
BACKGROUND INFO: Creating background info file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7294\tmp\exp_7294_back_1_51.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=480, width=0.250
  - Required frames: #=50, start=101, end=150,
BACKGROUND INFO: Creating background file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7294\tmp\exp_7294_back_1_101.img
BACKGROUND INFO: Creating background sigma file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7294\tmp\exp_7294_backsig_1_101.img
BACKGROUND INFO: Creating background info file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7294\tmp\exp_7294_back_1_101.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=480, width=0.250
  - Required frames: #=50, start=151, end=200,
BACKGROUND INFO: Creating background file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7294\tmp\exp_7294_back_1_151.img
BACKGROUND INFO: Creating background sigma file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7294\tmp\exp_7294_backsig_1_151.img
BACKGROUND INFO: Creating background info file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7294\tmp\exp_7294_back_1_151.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=480, width=0.250
  - Required frames: #=50, start=201, end=250,
BACKGROUND INFO: Creating background file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7294\tmp\exp_7294_back_1_201.img
BACKGROUND INFO: Creating background sigma file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7294\tmp\exp_7294_backsig_1_201.img
BACKGROUND INFO: Creating background info file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7294\tmp\exp_7294_back_1_201.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=480, width=0.250
  - Required frames: #=50, start=251, end=300,
BACKGROUND INFO: Creating background file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7294\tmp\exp_7294_back_1_251.img
BACKGROUND INFO: Creating background sigma file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7294\tmp\exp_7294_backsig_1_251.img
BACKGROUND INFO: Creating background info file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7294\tmp\exp_7294_back_1_251.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=480, width=0.250
  - Required frames: #=50, start=301, end=350,
BACKGROUND INFO: Creating background file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7294\tmp\exp_7294_back_1_301.img
BACKGROUND INFO: Creating background sigma file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7294\tmp\exp_7294_backsig_1_301.img
BACKGROUND INFO: Creating background info file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7294\tmp\exp_7294_back_1_301.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=480, width=0.250
  - Required frames: #=50, start=351, end=400,
BACKGROUND INFO: Creating background file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7294\tmp\exp_7294_back_1_351.img
BACKGROUND INFO: Creating background sigma file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7294\tmp\exp_7294_backsig_1_351.img
BACKGROUND INFO: Creating background info file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7294\tmp\exp_7294_back_1_351.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=480, width=0.250
  - Required frames: #=50, start=401, end=450,
BACKGROUND INFO: Creating background file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7294\tmp\exp_7294_back_1_401.img
BACKGROUND INFO: Creating background sigma file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7294\tmp\exp_7294_backsig_1_401.img
BACKGROUND INFO: Creating background info file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7294\tmp\exp_7294_back_1_401.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=480, width=0.250
  - Required frames: #=50, start=451, end=500,
  - Adjusted required frames (end): #=50, start=431, end=480,
BACKGROUND INFO: Creating background file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7294\tmp\exp_7294_back_1_431.img
BACKGROUND INFO: Creating background sigma file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7294\tmp\exp_7294_backsig_1_431.img
BACKGROUND INFO: Creating background info file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7294\tmp\exp_7294_back_1_431.rpb
83 of 574 peaks identified as outliers and rejected
491 peaks stored in the peak table
Writing tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7294\tmp\exp_7294_proffitpeak_1"
491 peaks saved into the D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7294\tmp\exp_7294_proffitpeak_1.tabbin file
491 profiles saved into the file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7294\tmp\exp_7294_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)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  5.12- 2.47  |        49    |    0.039 ( 0.004)   |    0.040 ( 0.004)   |    1.161 ( 0.307)   |
  2.47- 1.93  |        49    |    0.040 ( 0.012)   |    0.041 ( 0.011)   |    0.953 ( 0.288)   |
  1.93- 1.67  |        49    |    0.040 ( 0.007)   |    0.040 ( 0.009)   |    0.949 ( 0.264)   |
  1.66- 1.47  |        49    |    0.039 ( 0.009)   |    0.039 ( 0.008)   |    0.936 ( 0.325)   |
  1.46- 1.31  |        49    |    0.039 ( 0.006)   |    0.039 ( 0.006)   |    0.928 ( 0.289)   |
  1.31- 1.22  |        49    |    0.042 ( 0.010)   |    0.039 ( 0.006)   |    0.709 ( 0.237)   |
  1.21- 1.13  |        49    |    0.039 ( 0.009)   |    0.038 ( 0.009)   |    0.793 ( 0.267)   |
  1.13- 1.06  |        49    |    0.040 ( 0.010)   |    0.041 ( 0.012)   |    0.777 ( 0.258)   |
  1.06- 0.98  |        49    |    0.039 ( 0.008)   |    0.038 ( 0.011)   |    0.737 ( 0.302)   |
  0.98- 0.80  |        50    |    0.043 ( 0.015)   |    0.042 ( 0.013)   |    0.810 ( 0.406)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  5.12- 0.80  |       491    |    0.040 ( 0.010)   |    0.040 ( 0.010)   |    0.875 ( 0.325)   |

Optimal grid size for profile fitting: 5 x 5

Reading tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7294\tmp\exp_7294_proffitpeak_1"
UB fit with 468 obs out of 491 (total:491,skipped:0) (95.32%)
   UB - matrix:
      -0.000083    0.002842    0.000558   (  0.000001    0.000001    0.000000 )
       0.003769   -0.000150    0.000281   (  0.000001    0.000001    0.000000 )
       0.000625    0.001331   -0.001181   (  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:
       6.5774(14)  7.9900(18) 18.816(4)       
      89.617(18)  93.097(19)  90.16(2)  
      V = 987.4(4) 
OTKP changes: 467 1 1 1 
OTKP changes: 467 1 1 1 
OTKP changes: 467 1 1 1 
OTKP changes: 467 1 1 1 
   No constraint
   UB - matrix:
      -0.000083    0.002842    0.000558   (  0.000001    0.000001    0.000000 )
       0.003769   -0.000151    0.000281   (  0.000001    0.000001    0.000000 )
       0.000626    0.001331   -0.001181   (  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:
      -0.000083    0.002842    0.000558   (  0.000001    0.000001    0.000000 )
       0.003769   -0.000151    0.000281   (  0.000001    0.000001    0.000000 )
       0.000626    0.001331   -0.001181   (  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 467 obs out of 491 (total:491,skipped:0) (95.11%)
    unit cell:
       6.5770(14)  7.9894(19) 18.817(4)       
      89.619(18)  93.096(19)  90.15(2)  
      V = 987.3(4) 
    unit cell:
       6.5941(15)  7.972(5)  18.807(4)       
      90.0        92.998(19) 90.0      
      V = 987.3(7) 

*** 3D peak analysis started - run 1 (2nd cycle) ***
Run 1 Omega scan: (-60.000 - 60.000,480 frames, 0.250 sec, 0.250 deg) at th=0.000, ka=0.000,ph=0.000 (rot geo dd=647.000)
HKL list info: 2908 refl (0 shortened)
MODEL LIST INFO: Indexation prior to per-frame refinement
UB fit with 467 obs out of 491 (total:491,skipped:0) (95.11%)
    unit cell:
       6.5770(14)  7.9894(19) 18.817(4)       
      89.619(18)  93.096(19)  90.15(2)  
      V = 987.3(4) 
    unit cell:
       6.5941(15)  7.972(5)  18.807(4)       
      90.0        92.998(19) 90.0      
      V = 987.3(7) 
MODEL LIST INFO: Indexation after per-frame refinement
UB fit with 467 obs out of 491 (total:491,skipped:0) (95.11%)
PROFFITFMHKL INFO: hkl list is updated with per-frame model information!
X-Stop=     15.00; Dia=      0.00; X off=      0.00; Y off=      0.00; Type: TOP
om=      0.00 th=      0.00 ka=      0.00 ph=      0.00
CCD reject setup (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7294\MicroED_HyPix_2024-03-26_CG.ccd): valid corners=0 polygons=2
CCD reject setup:
Corner(s): 
Polygon 1: (-1,-1), (-1,9), (774,9), (774,-1), 
Polygon 2: (-1,374), (-1,384), (774,384), (774,374), 
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=480, width=0.250
  - Required frames: #=50, start=1, end=50,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7294\tmp\exp_7294_back_1_1.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7294\tmp\exp_7294_backsig_1_1.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7294\tmp\exp_7294_back_1_1.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=480, width=0.250
  - Required frames: #=50, start=51, end=100,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7294\tmp\exp_7294_back_1_51.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7294\tmp\exp_7294_backsig_1_51.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7294\tmp\exp_7294_back_1_51.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=480, width=0.250
  - Required frames: #=50, start=101, end=150,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7294\tmp\exp_7294_back_1_101.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7294\tmp\exp_7294_backsig_1_101.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7294\tmp\exp_7294_back_1_101.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=480, width=0.250
  - Required frames: #=50, start=151, end=200,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7294\tmp\exp_7294_back_1_151.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7294\tmp\exp_7294_backsig_1_151.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7294\tmp\exp_7294_back_1_151.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=480, width=0.250
  - Required frames: #=50, start=201, end=250,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7294\tmp\exp_7294_back_1_201.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7294\tmp\exp_7294_backsig_1_201.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7294\tmp\exp_7294_back_1_201.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=480, width=0.250
  - Required frames: #=50, start=251, end=300,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7294\tmp\exp_7294_back_1_251.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7294\tmp\exp_7294_backsig_1_251.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7294\tmp\exp_7294_back_1_251.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=480, width=0.250
  - Required frames: #=50, start=301, end=350,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7294\tmp\exp_7294_back_1_301.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7294\tmp\exp_7294_backsig_1_301.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7294\tmp\exp_7294_back_1_301.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=480, width=0.250
  - Required frames: #=50, start=351, end=400,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7294\tmp\exp_7294_back_1_351.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7294\tmp\exp_7294_backsig_1_351.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7294\tmp\exp_7294_back_1_351.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=480, width=0.250
  - Required frames: #=50, start=401, end=450,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7294\tmp\exp_7294_back_1_401.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7294\tmp\exp_7294_backsig_1_401.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7294\tmp\exp_7294_back_1_401.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=480, width=0.250
  - Required frames: #=50, start=451, end=500,
  - Adjusted required frames (end): #=50, start=431, end=480,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7294\tmp\exp_7294_back_1_431.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7294\tmp\exp_7294_backsig_1_431.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7294\tmp\exp_7294_back_1_431.rpb
83 of 596 peaks identified as outliers and rejected
513 peaks stored in the peak table
Writing tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7294\tmp\exp_7294_proffitpeak_1"
513 peaks saved into the D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7294\tmp\exp_7294_proffitpeak_1.tabbin file
513 profiles saved into the file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7294\tmp\exp_7294_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- 2.48  |        51    |    0.038 ( 0.005)   |    0.038 ( 0.007)   |    1.154 ( 0.272)   |
  2.47- 1.96  |        51    |    0.041 ( 0.012)   |    0.041 ( 0.011)   |    0.970 ( 0.293)   |
  1.95- 1.67  |        51    |    0.039 ( 0.008)   |    0.039 ( 0.010)   |    0.944 ( 0.301)   |
  1.67- 1.47  |        51    |    0.039 ( 0.009)   |    0.040 ( 0.008)   |    0.903 ( 0.310)   |
  1.47- 1.32  |        51    |    0.039 ( 0.006)   |    0.039 ( 0.006)   |    0.932 ( 0.311)   |
  1.31- 1.22  |        51    |    0.042 ( 0.010)   |    0.038 ( 0.006)   |    0.744 ( 0.247)   |
  1.22- 1.13  |        51    |    0.040 ( 0.010)   |    0.038 ( 0.008)   |    0.784 ( 0.227)   |
  1.13- 1.06  |        51    |    0.040 ( 0.011)   |    0.042 ( 0.014)   |    0.744 ( 0.284)   |
  1.06- 0.98  |        51    |    0.038 ( 0.007)   |    0.037 ( 0.007)   |    0.723 ( 0.319)   |
  0.98- 0.80  |        54    |    0.043 ( 0.014)   |    0.042 ( 0.013)   |    0.729 ( 0.279)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  5.10- 0.80  |       513    |    0.040 ( 0.010)   |    0.039 ( 0.010)   |    0.862 ( 0.316)   |

Optimal grid size for profile fitting: 5 x 5


Profile size analysis (per incidence angle)
 Incidence  |         Average profile size - assuming Gaussian shape (in degrees)            |
 angle (deg)|  # of peaks  |   sig_e1 (stddev)   |   sig_e2 (stddev)   |   sig_e3 (stddev)   |
 ---------- | ------------ | ------------------- | ------------------- | ------------------- |
    0- 0.6  |        51    |    0.038 ( 0.005)   |    0.038 ( 0.007)   |    1.154 ( 0.272)   |
  0.6- 0.7  |        51    |    0.041 ( 0.012)   |    0.042 ( 0.012)   |    0.974 ( 0.295)   |
  0.7- 0.9  |        51    |    0.039 ( 0.008)   |    0.038 ( 0.009)   |    0.940 ( 0.298)   |
  0.9- 1.0  |        51    |    0.039 ( 0.009)   |    0.040 ( 0.008)   |    0.899 ( 0.309)   |
  1.0- 1.1  |        51    |    0.039 ( 0.005)   |    0.039 ( 0.006)   |    0.932 ( 0.306)   |
  1.1- 1.2  |        51    |    0.041 ( 0.010)   |    0.038 ( 0.006)   |    0.748 ( 0.255)   |
  1.2- 1.3  |        51    |    0.040 ( 0.010)   |    0.039 ( 0.010)   |    0.777 ( 0.218)   |
  1.3- 1.4  |        51    |    0.040 ( 0.010)   |    0.041 ( 0.013)   |    0.765 ( 0.283)   |
  1.4- 1.5  |        51    |    0.038 ( 0.008)   |    0.037 ( 0.010)   |    0.715 ( 0.324)   |
  1.5- 1.8  |        54    |    0.043 ( 0.014)   |    0.041 ( 0.011)   |    0.722 ( 0.279)   |
 ---------- | ------------ | ------------------- | ------------------- | ------------------- |
    0- 1.8  |       513    |    0.040 ( 0.010)   |    0.039 ( 0.010)   |    0.862 ( 0.316)   |

Fitted profile normalization line parameters
 e1 dimension: a=0.0539 b=0.94
 e2 dimension: a=0.0204 b=0.98
 e3 dimension: a=-0.4194 b=1.44

Reading tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7294\tmp\exp_7294_proffitpeak_1"
Writing tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7294\exp_7294_proffitpeak"
Maximum peak integral for reflections I/sig<=      8 - raw:       316 lp-corr:         4
Maximum peak integral for reflections I/sig<=    100 - raw:     16315 lp-corr:        93
Maximum peak integral for reflections I/sig<=  10000 - raw:     28099 lp-corr:       168
PROFFITPEAK - Finished at Thu Sep 19 11:24:33 2024
PROFFITMAIN - Started at Thu Sep 19 11:24:33 2024
OTKP changes: 487 1 1 1 
   No constraint
   UB - matrix:
      -0.000082    0.002841    0.000558   (  0.000001    0.000001    0.000000 )
       0.003769   -0.000154    0.000283   (  0.000001    0.000001    0.000000 )
       0.000633    0.001330   -0.001180   (  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:
      -0.000082    0.002841    0.000558   (  0.000001    0.000001    0.000000 )
       0.003769   -0.000154    0.000283   (  0.000001    0.000001    0.000000 )
       0.000633    0.001330   -0.001180   (  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 489 obs out of 513 (total:513,skipped:0) (95.32%)
    unit cell:
       6.5750(16)  7.992(2) 18.817(4)       
      89.610(18)  93.07(2)  90.15(2)  
      V = 987.3(4) 
    unit cell:
       6.5945(16)  7.972(5)  18.807(4)       
      90.0        93.002(19) 90.0      
      V = 987.3(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_7294\MicroED_HyPix_2024-03-26_CG.ccd): valid corners=0 polygons=2
CCD reject setup:
Corner(s): 
Polygon 1: (-1,-1), (-1,9), (774,9), (774,-1), 
Polygon 2: (-1,374), (-1,384), (774,384), (774,374), 
Run 1 Omega scan: (-60.000 - 60.000,480 frames, 0.250 sec, 0.250 deg) at th=0.000, ka=0.000,ph=0.000 (rot geo dd=647.000)
HKL list info: 2988 refl (0 shortened)
MODEL LIST INFO: Indexation prior to per-frame refinement
UB fit with 489 obs out of 513 (total:513,skipped:0) (95.32%)
    unit cell:
       6.5750(16)  7.992(2) 18.817(4)       
      89.610(18)  93.07(2)  90.15(2)  
      V = 987.3(4) 
    unit cell:
       6.5945(16)  7.972(5)  18.807(4)       
      90.0        93.002(19) 90.0      
      V = 987.3(7) 
MODEL LIST INFO: Indexation after per-frame refinement
UB fit with 489 obs out of 513 (total:513,skipped:0) (95.32%)
PROFFITFMHKL INFO: hkl list is updated with per-frame model information!
*** Best per run unit cell (run 1) *******
   No constraint
   UB - matrix:
       0.003823    0.000007    0.000072   (  0.000001    0.000001    0.000000 )
      -0.000000    0.003141   -0.000009   (  0.000001    0.000001    0.000000 )
       0.000000    0.000000    0.001334   (  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:
       0.003823    0.000007    0.000072   (  0.000001    0.000001    0.000000 )
      -0.000000    0.003141   -0.000009   (  0.000001    0.000001    0.000000 )
       0.000000    0.000000    0.001334   (  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 489 obs out of 513 (total:513,skipped:0) (95.32%)
    unit cell:
       6.5751(15)  7.992(2)  18.817(3)       
      89.613(19)  93.072(16) 90.15(3)  
      V = 987.3(4) 
    unit cell:
       6.5943(16)  7.972(5)  18.806(4)       
      90.0        93.004(19) 90.0      
      V = 987.3(7) 
*** End best per run unit cell (run 1) *******
Writing tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7294\tmp\exp_7294_proffitpeak_1"
Smart background used for integration: frame range=       1
X-Stop=     15.00; Dia=      0.00; X off=      0.00; Y off=      0.00; Type: TOP
om=      0.00 th=      0.00 ka=      0.00 ph=      0.00
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=480, width=0.250
  - Required frames: #=50, start=1, end=50,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7294\tmp\exp_7294_back_1_1.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7294\tmp\exp_7294_backsig_1_1.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7294\tmp\exp_7294_back_1_1.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=480, width=0.250
  - Required frames: #=50, start=51, end=100,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7294\tmp\exp_7294_back_1_51.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7294\tmp\exp_7294_backsig_1_51.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7294\tmp\exp_7294_back_1_51.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=480, width=0.250
  - Required frames: #=50, start=101, end=150,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7294\tmp\exp_7294_back_1_101.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7294\tmp\exp_7294_backsig_1_101.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7294\tmp\exp_7294_back_1_101.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=480, width=0.250
  - Required frames: #=50, start=151, end=200,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7294\tmp\exp_7294_back_1_151.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7294\tmp\exp_7294_backsig_1_151.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7294\tmp\exp_7294_back_1_151.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=480, width=0.250
  - Required frames: #=50, start=201, end=250,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7294\tmp\exp_7294_back_1_201.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7294\tmp\exp_7294_backsig_1_201.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7294\tmp\exp_7294_back_1_201.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=480, width=0.250
  - Required frames: #=50, start=251, end=300,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7294\tmp\exp_7294_back_1_251.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7294\tmp\exp_7294_backsig_1_251.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7294\tmp\exp_7294_back_1_251.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=480, width=0.250
  - Required frames: #=50, start=301, end=350,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7294\tmp\exp_7294_back_1_301.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7294\tmp\exp_7294_backsig_1_301.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7294\tmp\exp_7294_back_1_301.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=480, width=0.250
  - Required frames: #=50, start=351, end=400,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7294\tmp\exp_7294_back_1_351.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7294\tmp\exp_7294_backsig_1_351.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7294\tmp\exp_7294_back_1_351.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=480, width=0.250
  - Required frames: #=50, start=401, end=450,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7294\tmp\exp_7294_back_1_401.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7294\tmp\exp_7294_backsig_1_401.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7294\tmp\exp_7294_back_1_401.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=480, width=0.250
  - Required frames: #=50, start=451, end=500,
  - Adjusted required frames (end): #=50, start=431, end=480,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7294\tmp\exp_7294_back_1_431.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7294\tmp\exp_7294_backsig_1_431.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7294\tmp\exp_7294_back_1_431.rpb
Discarded reflections (end of 1, iprocessrunproffitmain):
 31 reflections under beam stop or inside a detector rejection region
 64 reflections due to failed background evaluation

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

Reading tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7294\tmp\exp_7294_proffitpeak_1"
PROFFIT INFO: Final refinement of B matrix and unit cell
   No constraint
   UB - matrix:
       0.003823    0.000007    0.000072   (  0.000001    0.000001    0.000000 )
      -0.000000    0.003141   -0.000009   (  0.000001    0.000001    0.000000 )
       0.000000    0.000000    0.001334   (  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:
       0.003823    0.000007    0.000072   (  0.000001    0.000001    0.000000 )
      -0.000000    0.003141   -0.000009   (  0.000001    0.000001    0.000000 )
       0.000000    0.000000    0.001334   (  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 489 obs out of 513 (total:513,skipped:0) (95.32%)
    unit cell:
       6.5751(15)  7.992(2)  18.817(3)       
      89.613(19)  93.072(16) 90.15(3)  
      V = 987.3(4) 
    unit cell:
       6.5943(16)  7.972(5)  18.806(4)       
      90.0        93.004(19) 90.0      
      V = 987.3(7) 
Writing tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7294\exp_7294_proffitpeak"
Discarded reflections:
 31 reflections under beam stop or inside a detector rejection region
 64 reflections due to failed background evaluation
Merging .rrpprof files...
Adding file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7294\tmp\exp_7294_1.rrpprof
2629 reflections saved to the file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7294\exp_7294.rrpprof
PROFFITMAIN - Finished at Thu Sep 19 11:24:37 2024

 * * * CRYSALIS DATA REDUCTION FINALIZING (44.70a 64-bit (release 10-09-2024)) * * *
INPUT: D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7294\exp_7294.rrpprof
OUTPUT: D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7294\exp_7294
Laue class: 2/m (b-unique) - Friedel mate is equivalent
Lattice type: I-lattice (extinction condition applied)
Outlier rejection type: unknown - programming error
Resolution limits (Ang):  1000.0000-    0.8000
Negative intensity sigma limit:  -3.0
Scan speed scaling applied!
Run 1 Omega scan: (-60.000 - 60.000,480 frames, 0.250 sec, 0.250 deg) at th=0.000, ka=0.000,ph=0.000 (rot geo dd=647.000)
1 observations rejected with intensity <-3.0*sigma
PROFFIT INFO: signal sum: min=-248.0000 max=27856.0000
PROFFIT INFO: signal sum lp corr: min=-0.9857 max=163.3145
PROFFIT INFO: background sum: min=24.0000 max=15900.0000
PROFFIT INFO: background sum sig2: min=51.0000 max=12164.0000
PROFFIT INFO: num of signal pixels: min=50 max=376
PROFFIT INFO: Inet: min=-809.6520 max=163314.4844
PROFFIT INFO: sig(Inet): min=22.6558 max=1053.2124
PROFFIT INFO: Inet/sig(Inet): min=-2.66 max=155.06
 
I/Sigma    <   0       1       2       3       4       8      16      32      64     128     max
N(Refl)      452     901    1298    1547    1730    2111    2357    2527    2588    2612    2616
Percent     17.3    34.4    49.6    59.1    66.1    80.7    90.1    96.6    98.9    99.8   100.0 
 
Overlap statistics (higher percentage means higher overlapping)
Percent    frequency    relative
  0- 10         2629    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         2629    100.00%
Overall                   0.00% overlapped pixels
 
All reflections intensity statistics
 
                                             mean            mean          %
       intensity               #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
    163314-      5447           261         16248.92          33.96     100.00
      5405-      2221           261          3399.88          10.84     100.00
      2206-      1193           261          1612.67           6.32      99.62
      1191-       733           261           938.86           4.00      82.38
       732-       480           261           595.48           2.62      22.99
       479-       299           261           379.49           1.78       3.07
       297-       151           261           222.56           1.12       1.15
       151-        30           261            88.71           0.47       0.38
        30-       -96           261           -29.56          -0.16       0.00
       -98-      -810           267          -221.22          -1.06       0.00
------------------------------------------------------------------------------------
    163314-      -810          2616          2317.74           5.97      40.86
 
 
All reflections resolution statistics
 
                                             mean            mean          %
       resolution              #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
      6.32-      1.71           261         11065.73          24.67       79.69
      1.71-      1.39           261          2666.68           7.81       61.30
      1.39-      1.21           261          2895.21           7.13       53.64
      1.21-      1.10           261          2886.48           6.91       54.79
      1.10-      1.02           261          1149.05           3.75       42.15
      1.02-      0.96           261           836.65           2.90       39.08
      0.95-      0.91           261           475.86           1.80       20.31
      0.91-      0.87           261           540.12           2.15       27.97
      0.87-      0.84           261           328.86           1.29       13.41
      0.84-      0.80           267           377.37           1.43       16.85
------------------------------------------------------------------------------------
      6.32-      0.80          2616          2317.74           5.97       40.86
 
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_7294\plots_red\exp_7294_absscale.dat
Started at Thu Sep 19 11:24:37 2024
Sorting 2616 observations
182 unique observations with >     7.00 F2/sig(F2)
2616 observations in 1 runs
Run #  start #  end #  total #
    1       1     478     478
Total number of frames 478
Maximum number of 182 frame scales suggested for reliable scaling
Glued frame scales: 3 frame = 1 scale
2616 observations in 1 runs
Run #  start #  end #  total #
    1       0     159     160
Total number of frames 160
567 observations >     7.00 F2/sig(F2)
567 observations in 1 runs
Run #  start #  end #  total #
    1       0     158     159
Total number of frames 159
Frame #29 of 159 skipped from refinement
Frame #32 of 159 skipped from refinement
Frame #122 of 159 skipped from refinement
Frame #142 of 159 skipped from refinement
Frame #143 of 159 skipped from refinement
Frame #144 of 159 skipped from refinement
Frame #152 of 159 skipped from refinement
Frame #156 of 159 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: 2.9 (Out of 567 removed 46 = 521, unique = 180)
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)
 
521 observations in 1 runs
Run #  start #  end #  total #
    1       0     158     159
Total number of frames 159
Frame #29 of 159 skipped from refinement
Frame #32 of 159 skipped from refinement
Frame #41 of 159 skipped from refinement
Frame #122 of 159 skipped from refinement
Frame #142 of 159 skipped from refinement
Frame #143 of 159 skipped from refinement
Frame #144 of 159 skipped from refinement
Frame #152 of 159 skipped from refinement
Frame #156 of 159 skipped from refinement
9 frames need to be skipped from refinement, because of missing redundant and/or observable data
180 unique data precomputed (should be 180)
180 unique data with 521 observations

Determining an optimal absorption correction model
Removing 'redundancy=1' reflections
Average redundancy: 2.9 (Out of 521 removed 0 = 521, unique = 180)
180 unique data precomputed (should be 180)
180 unique data with 521 observations
RMS deviation of equivalent data = 0.19993
Rint = 0.17111
1 observations identified as outliers and rejected
Too little observations for validation data set
 Test data:	Rint=   0.16164,  wR=   0.19474
Trying model 1 (ne=2, no=0)...
 Results:   Rint=   0.09287,  wR=   0.10559,  Acormin=0.518,  Acormax=0.956, Acor_av=0.727
 F test:    Probability=1.000, F=     2.985
Trying model 2 (ne=2, no=1)...
 Results:   Rint=   0.09347,  wR=   0.10463,  Acormin=0.523,  Acormax=0.989, Acor_av=0.734
 F test:    Probability=1.000, F=     2.920
Trying model 3 (ne=4, no=0)...
 Results:   Rint=   0.08175,  wR=   0.09179,  Acormin=0.381,  Acormax=1.069, Acor_av=0.775
 F test:    Probability=1.000, F=     3.749
Trying model 4 (ne=4, no=1)...
 Results:   Rint=   0.08092,  wR=   0.09151,  Acormin=0.397,  Acormax=1.115, Acor_av=0.780
 F test:    Probability=0.540, F=     1.011
Trying model 5 (ne=4, no=3)...
 Results:   Rint=   0.07887,  wR=   0.08912,  Acormin=0.420,  Acormax=1.379, Acor_av=0.787
 F test:    Probability=0.642, F=     1.042
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=     0.006
Trying model 10 (ne=8, no=0)...
 SCALE3BLESSING ERROR: Matrix singular!
 F test:    Probability=0.000, F=     0.006
Trying model 11 (ne=8, no=1)...
 SCALE3BLESSING ERROR: Matrix singular!
 F test:    Probability=0.000, F=     0.006
Trying model 12 (ne=8, no=3)...
 SCALE3BLESSING ERROR: Matrix singular!
 F test:    Probability=0.000, F=     0.006
Trying model 13 (ne=8, no=5)...
 SCALE3BLESSING ERROR: Matrix singular!
 F test:    Probability=0.000, F=     0.006
Trying model 14 (ne=8, no=7)...
 SCALE3BLESSING ERROR: Matrix singular!
 F test:    Probability=0.000, F=     0.005

Final absorption model (ne=4, no=0):
   Rint=   0.08175, Acormin=0.381, Acormax=1.069, Acor_av=0.775

Combined refinement in use
Rint:    0.22718
There are 150 active scales (one needs to be fixed)
Refinement control: frame scale #100 fixed
Refinement control: frame scale esd restraint = 0.20000
Absorption correction model - max even order: 4, max odd order: 0 (14 parameters)
Refinement control: 163 pars with 13366 matrix size
Enough LS memory for 16 threads!
Cycle 1
wR=   0.19993
Using Levenberg-Marquardt:    0.00010
New wR=   0.07922
There are 8 clusters with unrefined scales (size 1-3)
Rint for refined data:    0.17111 with corrections    0.07386
Rint for all data:        0.22718 with corrections    0.13858
0 observations identified as outliers and rejected
Cycle 2
wR=   0.07922
Using Levenberg-Marquardt:    0.00001
New wR=   0.07675
There are 8 clusters with unrefined scales (size 1-3)
Rint for refined data:    0.17111 with corrections    0.07317
Rint for all data:        0.22718 with corrections    0.13788
0 observations identified as outliers and rejected
Cycle 3
wR=   0.07675
Using Levenberg-Marquardt:    0.00000
Matrix singular! Adjusting LS parameters...
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=   0.07729
Using Levenberg-Marquardt:    0.10000
New wR=   0.07686
Using Levenberg-Marquardt:    1.00000
New wR=   0.07678
There are 8 clusters with unrefined scales (size 1-3)
Rint for refined data:    0.17111 with corrections    0.07305
Rint for all data:        0.22718 with corrections    0.13782
Final wR=   0.07678
Final frame scales: Min=  0.8881 Max=  1.5099
Final absorption correction factors: Amin=  0.6033 Amax=  1.2066
PROFFIT INFO: Inet (after scale3 abspack): min=-1083.9553 max=114042.3047
PROFFIT INFO: sig(Inet) (after scale3 abspack): min=27.5475 max=1243.6823

******************************************************************************
*                 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_7294\exp_7294.tmp
Laue: 2, Friedel: 1
Min/max for: run:1/1 frame:2/479
2616 reflections read from tmp file
31 reflections are rejected (8 as outliers, 23 as groups of 1 refl)

Redundancy:             1      2      3      4+
Number of groups:       0    295     29    477

Initial Chi^2=   1.65863
Cycle 1, Chi^2=   0.97518
Current error model SIG(F2)^2 =   1.64*(I_RAW + I_BACK)+(0.13149*<F2>)^2
Cycle 2, Chi^2=   0.99920
Current error model SIG(F2)^2 =   1.60*(I_RAW + I_BACK)+(0.13005*<F2>)^2
Cycle 3, Chi^2=   0.99992
Current error model SIG(F2)^2 =   1.60*(I_RAW + I_BACK)+(0.13012*<F2>)^2
Final Chi^2=   0.99992
Final error model SIG(F2)^2 =   1.60*(I_RAW + I_BACK)+(0.13012*<F2>)^2
*************************************************
All reflections intensity statistics
 
                                             mean            mean          %
       intensity               #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
    114042-      5078           261         15286.34           7.20     100.00
      5068-      1924           261          3117.84           5.58      97.32
      1924-      1166           261          1504.53           3.97      84.67
      1164-       722           261           918.55           2.92      41.38
       721-       461           261           582.84           2.04       6.51
       457-       280           261           368.75           1.44       1.92
       280-       147           261           212.42           0.91       0.77
       146-        35           261            87.00           0.39       0.00
        34-       -94           261           -28.66          -0.12       0.00
       -95-     -1084           267          -237.99          -0.70       0.00
------------------------------------------------------------------------------------
    114042-     -1084          2616          2175.61           2.36      33.18
 
 
All reflections resolution statistics
 
                                             mean            mean          %
       resolution              #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
      6.32-      1.71           261         10645.67           5.22       75.10
      1.71-      1.39           261          2407.03           3.48       52.11
      1.39-      1.21           261          2637.53           3.02       43.68
      1.21-      1.10           261          2653.14           3.07       46.74
      1.10-      1.02           261          1070.59           2.22       33.72
      1.02-      0.96           261           790.65           1.85       27.59
      0.95-      0.91           261           437.96           1.21       15.33
      0.91-      0.87           261           511.87           1.50       19.92
      0.87-      0.84           261           310.29           0.97        8.81
      0.84-      0.80           267           333.75           1.05        9.36
------------------------------------------------------------------------------------
      6.32-      0.80          2616          2175.61           2.36       33.18
 
 
All reflections cumulative resolution statistics
 
                                             mean            mean          %
       resolution              #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
      6.32-      1.71           261         10645.67           5.22       75.10
      6.32-      1.39           522          6526.35           4.35       63.60
      6.32-      1.21           783          5230.08           3.91       56.96
      6.32-      1.10          1044          4585.84           3.70       54.41
      6.32-      1.02          1305          3882.79           3.40       50.27
      6.32-      0.96          1566          3367.43           3.14       46.49
      6.32-      0.91          1827          2948.94           2.87       42.04
      6.32-      0.87          2088          2644.30           2.70       39.27
      6.32-      0.84          2349          2384.97           2.50       35.89
      6.32-      0.80          2616          2175.61           2.36       33.18
------------------------------------------------------------------------------------
      6.32-      0.80          2616          2175.61           2.36       33.18
 
SFAC ED is enabled (UCLA; C:\Xcalibur\CrysAlisPro171.44\help\SF_UCLA_ver1.txt)
Scale applied to data: s=1.000000 (maximum obs:114042.305,used system gain:1.0)!

Without outlier rejection...
Rint      0.139; Rsigma      0.231:  data 2616  -> merged 824
With outlier rejection (microED)...
Rint      0.133; Rsigma      0.232:  data 2593  -> merged 824
Rejected total: 23, method 'ADD' 23, method 'SUB' 0

Completeness
direct cell (a, b, c) = (6.594, 7.972, 18.806), (alpha, beta, gamma) = (90.000, 93.004, 90.000)
wavelength: 0.025100
dmin, dmax value (Ang): 0.800524, 6.318556


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

   range              data     theory  redun    '%'       total
  18.82 -    1.79       82      108     2.93    75.93      240
   1.79 -    1.40       86      108     3.03    79.63      261
   1.40 -    1.22       82      108     3.17    75.93      260
   1.22 -    1.10       84      108     3.19    77.78      268
   1.10 -    1.02       87      108     3.10    80.56      270
   1.02 -    0.95       83      108     3.16    76.85      262
   0.95 -    0.91       82      108     3.30    75.93      271
   0.91 -    0.87       87      108     3.02    80.56      263
   0.87 -    0.83       76      108     3.46    70.37      263
   0.83 -    0.80       76      114     3.12    66.67      237
 ---------------------------------------------------------------
  18.82 -    0.80      825     1086     3.15    75.97     2595
DELETE INFO: Deleting .hklgral file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7294\exp_7294.hklgral)
DELETE INFO: Deleting .p4pgral file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7294\exp_7294.p4pgral)
		******************************************************************
		* GRAL PLUGIN          	 started at Thu Sep 19 11:24:38 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: 

   6.575080   7.992000  18.816530  89.6131  93.0717  90.1466 

    2593 Reflections read from file exp_7294.hkl

    1452 Reflections used for space-group determination (up to diffraction limit of 0.98A); mean (I/sigma) =    9.26


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


N (total) =           0    716    730    732      0   1089    963    957   1452


N (int>3sigma) =      0    355    437    400      0    596    525    547    803


Mean intensity =    0.0   42.2   39.5   34.3    0.0   38.6   33.8   39.3   37.8


Mean int/sigma =    0.0    9.5   10.0    8.6    0.0    9.4    8.9    9.5    9.3

Lattice type: I chosen          Volume:       987.33

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

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:       6.575    7.992   10.561   68.09   74.66   89.85 

Niggli form:     a.a =    43.232      b.b =    63.872      c.c =   111.536
                 b.c =    31.496      a.c =    18.368      a.b =     0.134 

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

SEARCH FOR HIGHER METRIC SYMMETRY

------------------------------------------------------------------------------
Option: [41]  err=   0.461    MONOCLINIC I-lattice R(int) = 0.204 [   983] Vol =    987.3
Cell:    6.575   7.992  18.817   89.61   93.07   90.15    Volume:       987.33
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) = 0.081 [   714] Vol =    493.7
Cell:    6.575   7.992  10.561   68.09   74.66   89.85    Volume:       493.66
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    716    730    732      0   1089    963    957   1452


N (int>3sigma) =      0    355    437    400      0    596    525    547    803


Mean intensity =    0.0   42.2   39.5   34.3    0.0   38.6   33.8   39.3   37.8


Mean int/sigma =    0.0    9.5   10.0    8.6    0.0    9.4    8.9    9.5    9.3


Crystal system MONOCLINIC and Lattice type I selected

Mean |E*E-1| = 1.148 [expected .968 centrosym and .736 non-centrosym]

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


 N        31    84    30
 N I>3s   22     3    19
 <I>    54.4   0.9 157.8
 <I/s>  21.4   0.3  25.3


  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    0.240      522        6.575 7.992 18.817  89.61 93.07 90.15
           Cc (be=112)     9     A     N     ?     Y     Y     2374     341    0.240      522        20.262 7.992 6.575  90.15 111.98 89.59
           An (be=161)     9     A     N     ?     Y     Y     2374     341    0.240      522        18.817 7.992 20.262  89.59 161.09 90.39
          I2/a (be=93)    15     C     N     N     N     N    17248    2451    0.202      941        6.575 7.992 18.817  89.61 93.07 90.15
         C2/c (be=112)    15     C     N     N     N     N    17248    2451    0.202      941        20.262 7.992 6.575  90.15 111.98 89.59
         A2/n (be=161)    15     C     N     N     N     N    17248    2451    0.204      983        18.817 7.992 20.262  89.59 161.09 90.39

 I2/a		 2/m		 Monoclinic

  (1)  x, y, z                            (2) -x+1/2, y,-z 
  (3) -x,-y,-z                            (4)  x+1/2,-y, z 
Formula Edit Menu: Failed to add menu item info: Import formula from res file
   
Chemical formula: Al C H N O; Z=1.0 (Not implemented wavelength type, re-run Gral gui)
   
EXPORTING .INS FILE


Due to the lattice reduction and/or space group transformation(s) a new hkl and p4p file will be output!
The orignal files are backed up as *.p4pgral and *.hklgral!
Back-up copy of original file: D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7294\exp_7294.p4pgral!
Back-up copy of original file: D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7294\exp_7294.hklgral!


--------------------------------------------------------
 MTZ INFO:
cell: 6.5943 7.9724 18.8061 90.0000 93.0038 90.0000
gral flags: iistransformed=0; iislatticetypechanged=0; iislauechanged=0;
wavelength: 0.0251
number of refl: 2616,
number of exluded refl during loading tmp file: 0 and computing M\ISYM: 0
number of batches: 477
Resolution range: ( 6.304 - 0.801)
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_7294\exp_7294_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  
-----------------------------------------------------------------------------------------------------------------
    109911-     4831      276      276        86       3.2       14671.90       7.08    0.069    0.045    0.078
      4831-     1772      262      256        82       3.1        2869.81       5.36    0.135    0.090    0.160
      1772-     1063      281      276        82       3.4        1367.64       3.64    0.203    0.127    0.236
      1063-      692      254      250        82       3.0         841.58       2.76    0.282    0.187    0.330
       692-      393      270      268        82       3.3         530.54       1.82    0.429    0.277    0.537
       393-      244      263      262        82       3.2         310.93       1.16    0.511    0.331    0.646
       244-      144      253      252        82       3.1         190.77       0.80    0.713    0.487    1.011
       144-       52      273      273        82       3.3          93.07       0.36    0.910    0.581    2.111
        52-      -33      253      252        82       3.1           6.88       0.06    0.961    0.627   27.910
       -33-     -662      231      228        82       2.8        -133.48      -0.35    0.789    0.581    0.000
-----------------------------------------------------------------------------------------------------------------
    109911-     -662     2616     2593       824       3.1        2175.25       2.33    0.133    0.087    0.158
 

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      240      238       81                2.9       11363.35      5.35     0.067    0.043    0.074    0.996
  1.76- 1.40      267      263       87                3.0        2570.34      3.59     0.135    0.089    0.163    0.981
  1.40- 1.22      263      262       82                3.2        2509.71      2.90     0.129    0.086    0.142    0.992
  1.22- 1.10      270      266       84                3.2        2700.69      3.08     0.139    0.091    0.164    0.981
  1.10- 1.02      275      272       87                3.1        1007.88      2.12     0.226    0.157    0.296    0.931
  1.02- 0.95      262      262       83                3.2         870.89      1.92     0.238    0.157    0.327    0.958
  0.95- 0.91      273      271       82                3.3         427.70      1.26     0.349    0.222    0.460    0.897
  0.91- 0.86      261      259       86                3.0         415.44      1.30     0.361    0.240    0.529    0.843
  0.86- 0.83      266      263       76                3.5         331.78      1.01     0.454    0.287    0.649    0.764
  0.83- 0.80      239      237       76                3.1         299.28      0.97     0.521    0.346    0.847    0.731
--------------------------------------------------------------------------------------------------------------------------
  6.32- 0.80     2616     2593      824                3.1        2175.25      2.33     0.133    0.087    0.158    0.994
 

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      238      108       81    75.0        2.9       11363.35      9.70     0.067    0.043    0.074    0.996
  1.76- 1.40      263      108       87    80.6        3.0        2570.34      6.35     0.135    0.089    0.163    0.981
  1.40- 1.22      262      108       82    75.9        3.2        2509.71      5.15     0.129    0.086    0.142    0.992
  1.22- 1.10      266      108       84    77.8        3.2        2700.69      5.65     0.139    0.091    0.164    0.981
  1.10- 1.02      272      108       87    80.6        3.1        1007.88      3.67     0.226    0.157    0.296    0.931
  1.02- 0.95      262      108       83    76.9        3.2         870.89      3.45     0.238    0.157    0.327    0.958
  0.95- 0.91      271      108       82    75.9        3.3         427.70      2.26     0.349    0.222    0.460    0.897
  0.91- 0.86      259      108       86    79.6        3.0         415.44      2.32     0.361    0.240    0.529    0.843
  0.86- 0.83      263      108       76    70.4        3.5         331.78      1.80     0.454    0.287    0.649    0.764
  0.83- 0.80      237      112       76    67.9        3.1         299.28      1.78     0.521    0.346    0.847    0.731
--------------------------------------------------------------------------------------------------------------------------
  6.32- 0.80     2593     1084      824    76.0        3.1        2175.25      4.18     0.133    0.087    0.158    0.994
Reading tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7294\exp_7294_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:
      -0.000082    0.002841    0.000558   (  0.000001    0.000001    0.000000 )
       0.003769   -0.000154    0.000283   (  0.000001    0.000001    0.000000 )
       0.000633    0.001330   -0.001180   (  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:
      -0.000082    0.002841    0.000558   (  0.000001    0.000001    0.000000 )
       0.003769   -0.000154    0.000283   (  0.000001    0.000001    0.000000 )
       0.000633    0.001330   -0.001180   (  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:
       6.5751(15)  7.992(2)  18.817(3)       
      89.613(19)  93.072(16) 90.15(3)  
      V = 987.3(4) 
    unit cell:
       6.5943(16)  7.972(5)  18.806(4)       
      90.0        93.004(19) 90.0      
      V = 987.3(7) 
Laue class: 2/m (b-unique) - Friedel mate is equivalent
Point group: 2/m (b-unique)
Lattice type: I-lattice (extinction condition applied)
Run 1 Omega scan: (-60.000 - 60.000,480 frames, 0.250 sec, 0.250 deg) at th=0.000, ka=0.000,ph=0.000 (rot geo dd=647.000)
1 observations rejected with intensity <-3.0*sigma
PROFFIT INFO: signal sum: min=-248.0000 max=27856.0000
PROFFIT INFO: signal sum lp corr: min=-0.9857 max=163.3145
PROFFIT INFO: background sum: min=24.0000 max=15900.0000
PROFFIT INFO: background sum sig2: min=51.0000 max=12164.0000
PROFFIT INFO: num of signal pixels: min=50 max=376
PROFFIT INFO: Inet: min=-809.6520 max=163314.4844
PROFFIT INFO: sig(Inet): min=22.6558 max=1053.2124
PROFFIT INFO: Inet/sig(Inet): min=-2.66 max=155.06
 
I/Sigma    <   0       1       2       3       4       8      16      32      64     128     max
N(Refl)      904    1802    2596    3094    3460    4222    4714    5054    5176    5224    5232
Percent     17.3    34.4    49.6    59.1    66.1    80.7    90.1    96.6    98.9    99.8   100.0 
 
Overlap statistics (higher percentage means higher overlapping)
Percent    frequency    relative
  0- 10         2629    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         2629    100.00%
Overall                   0.00% overlapped pixels
 
All reflections intensity statistics
 
                                             mean            mean          %
       intensity               #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
    163314-      5447           261         16248.92          33.96     100.00
      5405-      2221           261          3399.88          10.84     100.00
      2206-      1193           261          1612.67           6.32      99.62
      1191-       733           261           938.86           4.00      82.38
       732-       480           261           595.48           2.62      22.99
       479-       299           261           379.49           1.78       3.07
       297-       151           261           222.56           1.12       1.15
       151-        30           261            88.71           0.47       0.38
        30-       -96           261           -29.56          -0.16       0.00
       -98-      -810           267          -221.22          -1.06       0.00
------------------------------------------------------------------------------------
    163314-      -810          2616          2317.74           5.97      40.86
 
 
All reflections resolution statistics
 
                                             mean            mean          %
       resolution              #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
      6.32-      1.71           261         11065.73          24.67       79.69
      1.71-      1.39           261          2666.68           7.81       61.30
      1.39-      1.21           261          2895.21           7.13       53.64
      1.21-      1.10           261          2886.48           6.91       54.79
      1.10-      1.02           261          1149.05           3.75       42.15
      1.02-      0.96           261           836.65           2.90       39.08
      0.95-      0.91           261           475.86           1.80       20.31
      0.91-      0.87           261           540.12           2.15       27.97
      0.87-      0.84           261           328.86           1.29       13.41
      0.84-      0.80           267           377.37           1.43       16.85
------------------------------------------------------------------------------------
      6.32-      0.80          2616          2317.74           5.97       40.86
 
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_7294\plots_red\exp_7294_absscale.dat
Started at Thu Sep 19 11:24:49 2024
Sorting 2616 observations
182 unique observations with >     7.00 F2/sig(F2)
2616 observations in 1 runs
Run #  start #  end #  total #
    1       1     478     478
Total number of frames 478
Maximum number of 182 frame scales suggested for reliable scaling
Glued frame scales: 3 frame = 1 scale
2616 observations in 1 runs
Run #  start #  end #  total #
    1       0     159     160
Total number of frames 160
567 observations >     7.00 F2/sig(F2)
567 observations in 1 runs
Run #  start #  end #  total #
    1       0     158     159
Total number of frames 159
Frame #29 of 159 skipped from refinement
Frame #32 of 159 skipped from refinement
Frame #122 of 159 skipped from refinement
Frame #142 of 159 skipped from refinement
Frame #143 of 159 skipped from refinement
Frame #144 of 159 skipped from refinement
Frame #152 of 159 skipped from refinement
Frame #156 of 159 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: 2.9 (Out of 567 removed 46 = 521, unique = 180)
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)
 
521 observations in 1 runs
Run #  start #  end #  total #
    1       0     158     159
Total number of frames 159
Frame #29 of 159 skipped from refinement
Frame #32 of 159 skipped from refinement
Frame #41 of 159 skipped from refinement
Frame #122 of 159 skipped from refinement
Frame #142 of 159 skipped from refinement
Frame #143 of 159 skipped from refinement
Frame #144 of 159 skipped from refinement
Frame #152 of 159 skipped from refinement
Frame #156 of 159 skipped from refinement
9 frames need to be skipped from refinement, because of missing redundant and/or observable data
180 unique data precomputed (should be 180)
180 unique data with 521 observations

Determining an optimal absorption correction model
Removing 'redundancy=1' reflections
Average redundancy: 2.9 (Out of 521 removed 0 = 521, unique = 180)
180 unique data precomputed (should be 180)
180 unique data with 521 observations
RMS deviation of equivalent data = 0.19993
Rint = 0.17111
1 observations identified as outliers and rejected
Too little observations for validation data set
 Test data:	Rint=   0.16164,  wR=   0.19474
Trying model 1 (ne=2, no=0)...
 Results:   Rint=   0.09287,  wR=   0.10559,  Acormin=0.518,  Acormax=0.956, Acor_av=0.727
 F test:    Probability=1.000, F=     2.985
Trying model 2 (ne=2, no=1)...
 Results:   Rint=   0.09347,  wR=   0.10463,  Acormin=0.523,  Acormax=0.989, Acor_av=0.734
 F test:    Probability=1.000, F=     2.920
Trying model 3 (ne=4, no=0)...
 Results:   Rint=   0.08175,  wR=   0.09179,  Acormin=0.381,  Acormax=1.069, Acor_av=0.775
 F test:    Probability=1.000, F=     3.749
Trying model 4 (ne=4, no=1)...
 Results:   Rint=   0.08092,  wR=   0.09151,  Acormin=0.397,  Acormax=1.115, Acor_av=0.780
 F test:    Probability=0.540, F=     1.011
Trying model 5 (ne=4, no=3)...
 Results:   Rint=   0.07887,  wR=   0.08912,  Acormin=0.420,  Acormax=1.379, Acor_av=0.787
 F test:    Probability=0.642, F=     1.042
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=     0.006
Trying model 10 (ne=8, no=0)...
 SCALE3BLESSING ERROR: Matrix singular!
 F test:    Probability=0.000, F=     0.006
Trying model 11 (ne=8, no=1)...
 SCALE3BLESSING ERROR: Matrix singular!
 F test:    Probability=0.000, F=     0.006
Trying model 12 (ne=8, no=3)...
 SCALE3BLESSING ERROR: Matrix singular!
 F test:    Probability=0.000, F=     0.006
Trying model 13 (ne=8, no=5)...
 SCALE3BLESSING ERROR: Matrix singular!
 F test:    Probability=0.000, F=     0.006
Trying model 14 (ne=8, no=7)...
 SCALE3BLESSING ERROR: Matrix singular!
 F test:    Probability=0.000, F=     0.005

Final absorption model (ne=4, no=0):
   Rint=   0.08175, Acormin=0.381, Acormax=1.069, Acor_av=0.775

Combined refinement in use
Rint:    0.22718
There are 150 active scales (one needs to be fixed)
Refinement control: frame scale #100 fixed
Refinement control: frame scale esd restraint = 0.20000
Absorption correction model - max even order: 4, max odd order: 0 (14 parameters)
Refinement control: 163 pars with 13366 matrix size
Enough LS memory for 16 threads!
Cycle 1
wR=   0.19993
Using Levenberg-Marquardt:    0.00010
New wR=   0.07922
There are 8 clusters with unrefined scales (size 1-3)
Rint for refined data:    0.17111 with corrections    0.07386
Rint for all data:        0.22718 with corrections    0.13858
0 observations identified as outliers and rejected
Cycle 2
wR=   0.07922
Using Levenberg-Marquardt:    0.00001
New wR=   0.07675
There are 8 clusters with unrefined scales (size 1-3)
Rint for refined data:    0.17111 with corrections    0.07317
Rint for all data:        0.22718 with corrections    0.13788
0 observations identified as outliers and rejected
Cycle 3
wR=   0.07675
Using Levenberg-Marquardt:    0.00000
Matrix singular! Adjusting LS parameters...
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=   0.07729
Using Levenberg-Marquardt:    0.10000
New wR=   0.07686
Using Levenberg-Marquardt:    1.00000
New wR=   0.07678
There are 8 clusters with unrefined scales (size 1-3)
Rint for refined data:    0.17111 with corrections    0.07305
Rint for all data:        0.22718 with corrections    0.13782
Final wR=   0.07678
Final frame scales: Min=  0.8881 Max=  1.5099
Final absorption correction factors: Amin=  0.6033 Amax=  1.2066
PROFFIT INFO: Inet (after scale3 abspack): min=-1083.9553 max=114042.3047
PROFFIT INFO: sig(Inet) (after scale3 abspack): min=27.5475 max=1243.6823

******************************************************************************
*                 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_7294\exp_7294.tmp
Laue: 2, Friedel: 1
Min/max for: run:1/1 frame:2/479
2616 reflections read from tmp file
31 reflections are rejected (8 as outliers, 23 as groups of 1 refl)

Redundancy:             1      2      3      4+
Number of groups:       0    295     29    477

Initial Chi^2=   1.65863
Cycle 1, Chi^2=   0.97518
Current error model SIG(F2)^2 =   1.64*(I_RAW + I_BACK)+(0.13149*<F2>)^2
Cycle 2, Chi^2=   0.99920
Current error model SIG(F2)^2 =   1.60*(I_RAW + I_BACK)+(0.13005*<F2>)^2
Cycle 3, Chi^2=   0.99992
Current error model SIG(F2)^2 =   1.60*(I_RAW + I_BACK)+(0.13012*<F2>)^2
Final Chi^2=   0.99992
Final error model SIG(F2)^2 =   1.60*(I_RAW + I_BACK)+(0.13012*<F2>)^2
*************************************************
All reflections intensity statistics
 
                                             mean            mean          %
       intensity               #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
    114042-      5078           261         15286.34           7.20     100.00
      5068-      1924           261          3117.84           5.58      97.32
      1924-      1166           261          1504.53           3.97      84.67
      1164-       722           261           918.55           2.92      41.38
       721-       461           261           582.84           2.04       6.51
       457-       280           261           368.75           1.44       1.92
       280-       147           261           212.42           0.91       0.77
       146-        35           261            87.00           0.39       0.00
        34-       -94           261           -28.66          -0.12       0.00
       -95-     -1084           267          -237.99          -0.70       0.00
------------------------------------------------------------------------------------
    114042-     -1084          2616          2175.61           2.36      33.18
 
 
All reflections resolution statistics
 
                                             mean            mean          %
       resolution              #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
      6.32-      1.71           261         10645.67           5.22       75.10
      1.71-      1.39           261          2407.03           3.48       52.11
      1.39-      1.21           261          2637.53           3.02       43.68
      1.21-      1.10           261          2653.14           3.07       46.74
      1.10-      1.02           261          1070.59           2.22       33.72
      1.02-      0.96           261           790.65           1.85       27.59
      0.95-      0.91           261           437.96           1.21       15.33
      0.91-      0.87           261           511.87           1.50       19.92
      0.87-      0.84           261           310.29           0.97        8.81
      0.84-      0.80           267           333.75           1.05        9.36
------------------------------------------------------------------------------------
      6.32-      0.80          2616          2175.61           2.36       33.18
 
 
All reflections cumulative resolution statistics
 
                                             mean            mean          %
       resolution              #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
      6.32-      1.71           261         10645.67           5.22       75.10
      6.32-      1.39           522          6526.35           4.35       63.60
      6.32-      1.21           783          5230.08           3.91       56.96
      6.32-      1.10          1044          4585.84           3.70       54.41
      6.32-      1.02          1305          3882.79           3.40       50.27
      6.32-      0.96          1566          3367.43           3.14       46.49
      6.32-      0.91          1827          2948.94           2.87       42.04
      6.32-      0.87          2088          2644.30           2.70       39.27
      6.32-      0.84          2349          2384.97           2.50       35.89
      6.32-      0.80          2616          2175.61           2.36       33.18
------------------------------------------------------------------------------------
      6.32-      0.80          2616          2175.61           2.36       33.18
 
SFAC ED is enabled (UCLA; C:\Xcalibur\CrysAlisPro171.44\help\SF_UCLA_ver1.txt)
Scale applied to data: s=1.000000 (maximum obs:114042.305,used system gain:1.0)!

Without outlier rejection...
Rint      0.139; Rsigma      0.231:  data 2616  -> merged 824
With outlier rejection (microED)...
Rint      0.133; Rsigma      0.232:  data 2593  -> merged 824
Rejected total: 23, method 'ADD' 23, method 'SUB' 0

Completeness
direct cell (a, b, c) = (6.594, 7.972, 18.806), (alpha, beta, gamma) = (90.000, 93.004, 90.000)
wavelength: 0.025100
dmin, dmax value (Ang): 0.800524, 6.318556


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

   range              data     theory  redun    '%'       total
  18.82 -    1.79       82      108     2.93    75.93      240
   1.79 -    1.40       86      108     3.03    79.63      261
   1.40 -    1.22       82      108     3.17    75.93      260
   1.22 -    1.10       84      108     3.19    77.78      268
   1.10 -    1.02       87      108     3.10    80.56      270
   1.02 -    0.95       83      108     3.16    76.85      262
   0.95 -    0.91       82      108     3.30    75.93      271
   0.91 -    0.87       87      108     3.02    80.56      263
   0.87 -    0.83       76      108     3.46    70.37      263
   0.83 -    0.80       76      114     3.12    66.67      237
 ---------------------------------------------------------------
  18.82 -    0.80      825     1086     3.15    75.97     2595
DELETE INFO: Deleting .hklgral file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7294\exp_7294.hklgral)
DELETE INFO: Deleting .p4pgral file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7294\exp_7294.p4pgral)
		******************************************************************
		* GRAL PLUGIN          	 started at Thu Sep 19 11:24:38 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: 

   6.575080   7.992000  18.816530  89.6131  93.0717  90.1466 

    2593 Reflections read from file exp_7294.hkl

    1452 Reflections used for space-group determination (up to diffraction limit of 0.98A); mean (I/sigma) =    9.26


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


N (total) =           0    716    730    732      0   1089    963    957   1452


N (int>3sigma) =      0    355    437    400      0    596    525    547    803


Mean intensity =    0.0   42.2   39.5   34.3    0.0   38.6   33.8   39.3   37.8


Mean int/sigma =    0.0    9.5   10.0    8.6    0.0    9.4    8.9    9.5    9.3

Lattice type: I chosen          Volume:       987.33

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

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:       6.575    7.992   10.561   68.09   74.66   89.85 

Niggli form:     a.a =    43.232      b.b =    63.872      c.c =   111.536
                 b.c =    31.496      a.c =    18.368      a.b =     0.134 

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

SEARCH FOR HIGHER METRIC SYMMETRY

------------------------------------------------------------------------------
Option: [41]  err=   0.461    MONOCLINIC I-lattice R(int) = 0.204 [   983] Vol =    987.3
Cell:    6.575   7.992  18.817   89.61   93.07   90.15    Volume:       987.33
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) = 0.081 [   714] Vol =    493.7
Cell:    6.575   7.992  10.561   68.09   74.66   89.85    Volume:       493.66
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    716    730    732      0   1089    963    957   1452


N (int>3sigma) =      0    355    437    400      0    596    525    547    803


Mean intensity =    0.0   42.2   39.5   34.3    0.0   38.6   33.8   39.3   37.8


Mean int/sigma =    0.0    9.5   10.0    8.6    0.0    9.4    8.9    9.5    9.3


Crystal system MONOCLINIC and Lattice type I selected

Mean |E*E-1| = 1.148 [expected .968 centrosym and .736 non-centrosym]

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


 N        31    84    30
 N I>3s   22     3    19
 <I>    54.4   0.9 157.8
 <I/s>  21.4   0.3  25.3


  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    0.240      522        6.575 7.992 18.817  89.61 93.07 90.15
           Cc (be=112)     9     A     N     ?     Y     Y     2374     341    0.240      522        20.262 7.992 6.575  90.15 111.98 89.59
           An (be=161)     9     A     N     ?     Y     Y     2374     341    0.240      522        18.817 7.992 20.262  89.59 161.09 90.39
          I2/a (be=93)    15     C     N     N     N     N    17248    2451    0.202      941        6.575 7.992 18.817  89.61 93.07 90.15
         C2/c (be=112)    15     C     N     N     N     N    17248    2451    0.202      941        20.262 7.992 6.575  90.15 111.98 89.59
         A2/n (be=161)    15     C     N     N     N     N    17248    2451    0.204      983        18.817 7.992 20.262  89.59 161.09 90.39

 I2/a		 2/m		 Monoclinic

  (1)  x, y, z                            (2) -x+1/2, y,-z 
  (3) -x,-y,-z                            (4)  x+1/2,-y, z 
   
Chemical formula: Al C H N O; Z=1.0 (Not implemented wavelength type, re-run Gral gui)
   
EXPORTING .INS FILE


Due to the lattice reduction and/or space group transformation(s) a new hkl and p4p file will be output!
The orignal files are backed up as *.p4pgral and *.hklgral!
Back-up copy of original file: D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7294\exp_7294.p4pgral!
Back-up copy of original file: D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7294\exp_7294.hklgral!


--------------------------------------------------------
 MTZ INFO:
cell: 6.5943 7.9724 18.8061 90.0000 93.0038 90.0000
gral flags: iistransformed=0; iislatticetypechanged=0; iislauechanged=1;
wavelength: 0.0251
number of refl: 2616,
number of exluded refl during loading tmp file: 0 and computing M\ISYM: 0
number of batches: 477
Resolution range: ( 6.304 - 0.801)
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_7294\exp_7294_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  
-----------------------------------------------------------------------------------------------------------------
    109911-     4831      276      276        86       3.2       14671.90       7.08    0.069    0.045    0.078
      4831-     1772      262      256        82       3.1        2869.81       5.36    0.135    0.090    0.160
      1772-     1063      281      276        82       3.4        1367.64       3.64    0.203    0.127    0.236
      1063-      692      254      250        82       3.0         841.58       2.76    0.282    0.187    0.330
       692-      393      270      268        82       3.3         530.54       1.82    0.429    0.277    0.537
       393-      244      263      262        82       3.2         310.93       1.16    0.511    0.331    0.646
       244-      144      253      252        82       3.1         190.77       0.80    0.713    0.487    1.011
       144-       52      273      273        82       3.3          93.07       0.36    0.910    0.581    2.111
        52-      -33      253      252        82       3.1           6.88       0.06    0.961    0.627   27.910
       -33-     -662      231      228        82       2.8        -133.48      -0.35    0.789    0.581    0.000
-----------------------------------------------------------------------------------------------------------------
    109911-     -662     2616     2593       824       3.1        2175.25       2.33    0.133    0.087    0.158
 

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      240      238       81                2.9       11363.35      5.35     0.067    0.043    0.074    0.996
  1.76- 1.40      267      263       87                3.0        2570.34      3.59     0.135    0.089    0.163    0.981
  1.40- 1.22      263      262       82                3.2        2509.71      2.90     0.129    0.086    0.142    0.992
  1.22- 1.10      270      266       84                3.2        2700.69      3.08     0.139    0.091    0.164    0.981
  1.10- 1.02      275      272       87                3.1        1007.88      2.12     0.226    0.157    0.296    0.931
  1.02- 0.95      262      262       83                3.2         870.89      1.92     0.238    0.157    0.327    0.958
  0.95- 0.91      273      271       82                3.3         427.70      1.26     0.349    0.222    0.460    0.897
  0.91- 0.86      261      259       86                3.0         415.44      1.30     0.361    0.240    0.529    0.843
  0.86- 0.83      266      263       76                3.5         331.78      1.01     0.454    0.287    0.649    0.764
  0.83- 0.80      239      237       76                3.1         299.28      0.97     0.521    0.346    0.847    0.731
--------------------------------------------------------------------------------------------------------------------------
  6.32- 0.80     2616     2593      824                3.1        2175.25      2.33     0.133    0.087    0.158    0.994
 

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      238      108       81    75.0        2.9       11363.35      9.70     0.067    0.043    0.074    0.996
  1.76- 1.40      263      108       87    80.6        3.0        2570.34      6.35     0.135    0.089    0.163    0.981
  1.40- 1.22      262      108       82    75.9        3.2        2509.71      5.15     0.129    0.086    0.142    0.992
  1.22- 1.10      266      108       84    77.8        3.2        2700.69      5.65     0.139    0.091    0.164    0.981
  1.10- 1.02      272      108       87    80.6        3.1        1007.88      3.67     0.226    0.157    0.296    0.931
  1.02- 0.95      262      108       83    76.9        3.2         870.89      3.45     0.238    0.157    0.327    0.958
  0.95- 0.91      271      108       82    75.9        3.3         427.70      2.26     0.349    0.222    0.460    0.897
  0.91- 0.86      259      108       86    79.6        3.0         415.44      2.32     0.361    0.240    0.529    0.843
  0.86- 0.83      263      108       76    70.4        3.5         331.78      1.80     0.454    0.287    0.649    0.764
  0.83- 0.80      237      112       76    67.9        3.1         299.28      1.78     0.521    0.346    0.847    0.731
--------------------------------------------------------------------------------------------------------------------------
  6.32- 0.80     2593     1084      824    76.0        3.1        2175.25      4.18     0.133    0.087    0.158    0.994
Reduction sum: file:///D:/Khai/Delft/SAN14-2/MIL-53-5NH295CH3/exp_7294/exp_7294_red.sum
CIF OUTPUT FOR KINEMATICAL REFINEMENT: 2593 reflections on 480 frames saved into D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7294\exp_7294.cif_pets
CIF OUTPUT FOR DYNAMIC REFINEMENT: 5374 reflections on 39 virtual frames (width 20, step 12) saved into D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7294\exp_7294_dyn.cif_pets
CIF OUTPUT FOR DYNAMIC REFINEMENT: 4445 reflections on 39 batch frames (width 5.00, step 3.00) saved into D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7294\exp_7294_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_7294\exp_7294_proffitpeak"
Data reduction ended at Thu Sep 19 11:24:50 2024
System 'CLOSE MESSAGE' intercepted at Thu Sep 19 11:24:55 2024
WD P/CAL INFO: D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7294\exp_7294_cracker.par written
 
Instrument model: dd: 647.00, x0: 387.56, y0: 193.32, 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_7294\exp_7294.CAP_shape' to 'D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7294\bup\exp_7294_Thu-Sep-19-11-24-55-2024.CAP_shape')
