Your current setup file is: D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7300\exp_7300.par
 
Goniometer type: KM4 (km4gonio.xdll)
Your current setup file is: D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7300\exp_7300.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_7300\exp_7300.CAP_shape
Reading tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7300\exp_7300_peakhunt"
NOTE: Peak table with no peaks!
Shutterless mode turned OFF for pixel detector!!! Switching to ON.
MICROED/3DED INFO: microED-frames-digest is valid (license:1)!
MICROEDUTIL_CAP: MicroED license key expires in 2841 days (Wed Jun 30 13:05:15 2032)!
PEAK EXTRACT INFO: Started at Thu Sep 19 13:05:17 2024
DELETE INFO: Deleting tmp files... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7300\tmp\exp_7300_peakextract*.*)
DELETE INFO: Deleting tmp bitbgmap files... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7300\tmp\exp_7300*.bbm)
PEAK EXTRACT INFO: Run #1 started
PEAK EXTRACT INFO: 134 skipped due to low intensity
PEAK EXTRACT INFO: 1 skipped due to odd profile size
PEAK EXTRACT INFO: 1215 peaks stored in the peak table
Writing tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7300\tmp\exp_7300_peakextract_1"
PEAK EXTRACT INFO: 1215 peaks saved into the D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7300\tmp\exp_7300_peakextract_1.tabbin file
Reading tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7300\tmp\exp_7300_peakextract_1"
PEAK EXTRACT INFO: 1215 peaks in the peak location table
DELETE INFO: Deleting tmp plst files... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7300\tmp\exp_7300_peakextract*.plst)
DELETE INFO: Deleting tmp pmap files... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7300\tmp\exp_7300_peakextract*.pmap)
DELETE INFO: Deleting tmp bitbgmap files... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7300\tmp\exp_7300*.bbm)
PEAK EXTRACT INFO: Finished at Thu Sep 19 13:05:33 2024
1215 peak locations are merged to 1201 profiles (Parameters: ofix =   2.00, otan(th) =   0.00)
We have put 1201 unindexed peaks to the CrysAlis peak table (1201 with profile info)

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

UM TTT INFO: random number seed 1726743934!
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) 1201(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 500(sub) 1201(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 500(sub) 1201(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 500(sub) 1201(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:   1 21(sub) 156(all), aP(31, 0)    2.62    3.95    4.01  72.93  74.64  89.04 pr:     38.19, r:      38.19
UM TTTSOLUTION  2:   2 24(sub) 148(all), aP(31, 0)    3.07    3.81    3.86  78.64  82.17  81.04 pr:     43.51, r:      43.51
UM TTTSOLUTION  3:   3 19(sub) 145(all), aP(44, 0)    2.02    3.79    4.00 101.24 103.51  91.78 pr:     29.17, r:      29.17
Peak table: 500(sub) 1201(all)
Best cell:    21 indexed, Niggli aP(31, 0):     2.62     3.95     4.01    72.93    74.64    89.04 prim:     38.19, red:      38.19
UM TTTSOLUTION  1:   4 21(sub) 156(all), aP(31, 0)    2.62    3.95    4.01  72.93  74.64  89.04 pr:     38.19, r:      38.19
UM TTTSOLUTION  2:   5 24(sub) 148(all), aP(31, 0)    3.07    3.81    3.86  78.64  82.17  81.04 pr:     43.51, r:      43.51
UM TTTSOLUTION  3:   6 19(sub) 145(all), aP(44, 0)    2.02    3.79    4.00 101.24 103.51  91.78 pr:     29.17, r:      29.17
Peak table: 500(sub) 1201(all)
Best cell:    21 indexed, Niggli aP(31, 0):     2.62     3.95     4.01    72.93    74.64    89.04 prim:     38.19, red:      38.19
UM TTTSOLUTION  1:   7 21(sub) 156(all), aP(31, 0)    2.62    3.95    4.01  72.93  74.64  89.04 pr:     38.19, r:      38.19
UM TTTSOLUTION  2:   8 24(sub) 148(all), aP(31, 0)    3.07    3.81    3.86  78.64  82.17  81.04 pr:     43.51, r:      43.51
UM TTTSOLUTION  3:   9 19(sub) 145(all), aP(44, 0)    2.02    3.79    4.00 101.24 103.51  91.78 pr:     29.17, r:      29.17
Peak table: 500(sub) 1201(all)
Best cell:    21 indexed, Niggli aP(31, 0):     2.62     3.95     4.01    72.93    74.64    89.04 prim:     38.19, red:      38.19
UM TTTSOLUTION  1:  10 21(sub) 156(all), aP(31, 0)    2.62    3.95    4.01  72.93  74.64  89.04 pr:     38.19, r:      38.19
UM TTTSOLUTION  2:  11 24(sub) 148(all), aP(31, 0)    3.07    3.81    3.86  78.64  82.17  81.04 pr:     43.51, r:      43.51
UM TTTSOLUTION  3:  12 19(sub) 145(all), aP(44, 0)    2.02    3.79    4.00 101.24 103.51  91.78 pr:     29.17, r:      29.17
Peak table: 500(sub) 1201(all)
Best cell:    21 indexed, Niggli aP(31, 0):     2.62     3.95     4.01    72.93    74.64    89.04 prim:     38.19, red:      38.19
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  13 21(sub) 156(all), aP(31, 0)    2.62    3.95    4.01  72.93  74.64  89.04 pr:     38.19, r:      38.19
UM TTTSOLUTION  2:  14 24(sub) 148(all), aP(31, 0)    3.07    3.81    3.86  78.64  82.17  81.04 pr:     43.51, r:      43.51
UM TTTSOLUTION  3:  15 19(sub) 145(all), aP(44, 0)    2.02    3.79    4.00 101.24 103.51  91.78 pr:     29.17, r:      29.17
UM TTTSOLUTION  4:  16 17(sub) 80(all), aP(44, 0)    2.01    2.89    3.39 100.87 103.88 107.01 pr:     17.62, r:      17.62
UM TTTSOLUTION  5:  17 17(sub) 78(all), aP(44, 0)    3.20    4.44    5.83  94.81  91.58 105.78 pr:     79.22, r:      79.22
Peak table: 500(sub) 1201(all)
Best cell:    21 indexed, Niggli aP(31, 0):     2.62     3.95     4.01    72.93    74.64    89.04 prim:     38.19, red:      38.19
UM TTTSOLUTION  1:  18 21(sub) 156(all), aP(31, 0)    2.62    3.95    4.01  72.93  74.64  89.04 pr:     38.19, r:      38.19
UM TTTSOLUTION  2:  19 24(sub) 148(all), aP(31, 0)    3.07    3.81    3.86  78.64  82.17  81.04 pr:     43.51, r:      43.51
UM TTTSOLUTION  3:  20 19(sub) 145(all), aP(44, 0)    2.02    3.79    4.00 101.24 103.51  91.78 pr:     29.17, r:      29.17
UM TTTSOLUTION  4:  21 17(sub) 80(all), aP(44, 0)    2.01    2.89    3.39 100.87 103.88 107.01 pr:     17.62, r:      17.62
UM TTTSOLUTION  5:  22 17(sub) 78(all), aP(44, 0)    3.20    4.44    5.83  94.81  91.58 105.78 pr:     79.22, r:      79.22
Peak table: 500(sub) 1201(all)
Best cell:    21 indexed, Niggli aP(31, 0):     2.62     3.95     4.01    72.93    74.64    89.04 prim:     38.19, red:      38.19
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  23 21(sub) 156(all), aP(31, 0)    2.62    3.95    4.01  72.93  74.64  89.04 pr:     38.19, r:      38.19
UM TTTSOLUTION  2:  24 24(sub) 148(all), aP(31, 0)    3.07    3.81    3.86  78.64  82.17  81.04 pr:     43.51, r:      43.51
UM TTTSOLUTION  3:  25 19(sub) 145(all), aP(44, 0)    2.02    3.79    4.00 101.24 103.51  91.78 pr:     29.17, r:      29.17
UM TTTSOLUTION  4:  26 17(sub) 80(all), aP(44, 0)    2.01    2.89    3.39 100.87 103.88 107.01 pr:     17.62, r:      17.62
UM TTTSOLUTION  5:  27 17(sub) 78(all), aP(44, 0)    3.20    4.44    5.83  94.81  91.58 105.78 pr:     79.22, r:      79.22
Peak table: 500(sub) 1201(all)
Best cell:    21 indexed, Niggli aP(31, 0):     2.62     3.95     4.01    72.93    74.64    89.04 prim:     38.19, red:      38.19
UM TTTSOLUTION  1:  28 21(sub) 156(all), aP(31, 0)    2.62    3.95    4.01  72.93  74.64  89.04 pr:     38.19, r:      38.19
UM TTTSOLUTION  2:  29 24(sub) 148(all), aP(31, 0)    3.07    3.81    3.86  78.64  82.17  81.04 pr:     43.51, r:      43.51
UM TTTSOLUTION  3:  30 19(sub) 145(all), aP(44, 0)    2.02    3.79    4.00 101.24 103.51  91.78 pr:     29.17, r:      29.17
UM TTTSOLUTION  4:  31 17(sub) 80(all), aP(44, 0)    2.01    2.89    3.39 100.87 103.88 107.01 pr:     17.62, r:      17.62
UM TTTSOLUTION  5:  32 17(sub) 78(all), aP(44, 0)    3.20    4.44    5.83  94.81  91.58 105.78 pr:     79.22, r:      79.22
Peak table: 500(sub) 1201(all)
Best cell:    21 indexed, Niggli aP(31, 0):     2.62     3.95     4.01    72.93    74.64    89.04 prim:     38.19, red:      38.19
Make subset: 0.00025
Make T-vectors: 0.11404
Make unit cell: 0.08428
UM TTT INFO: Volume check
Primitive unit cell refinement volume check
UB fit with 146 obs out of 1201 (total:1201,skipped:0) (12.16%)
   UB - matrix:
       0.008417   -0.000574   -0.004509   (  0.000000    0.000000    0.000000 )
       0.005051   -0.000361    0.004592   (  0.000000    0.000000    0.000000 )
      -0.001667   -0.006630    0.002190   (  0.000000    0.000000    0.000000 )
   M - matrix:
       0.000091    0.000006   -0.000018   (  0.000002    0.000001    0.000001 )
       0.000006    0.000052   -0.000017   (  0.000001    0.000000    0.000001 )
      -0.000018   -0.000017    0.000048   (  0.000001    0.000001    0.000001 )
    unit cell:
       2.73(3)  3.70(2)  3.98(4)       
      70.3(8)  75.0(8)  89.8(7)  
      V = 36.4(5) 
UB fit with 146 obs out of 1201 (total:1201,skipped:0) (12.16%)
   UB - matrix:
       0.008110   -0.000220   -0.004630   (  0.000098    0.000034    0.000065 )
       0.004900   -0.000208    0.004587   (  0.000081    0.000028    0.000053 )
      -0.001265   -0.007228    0.002425   (  0.000099    0.000034    0.000066 )
   M - matrix:
       0.000091    0.000006   -0.000018   (  0.000002    0.000001    0.000001 )
       0.000006    0.000052   -0.000017   (  0.000001    0.000000    0.000001 )
      -0.000018   -0.000017    0.000048   (  0.000001    0.000001    0.000001 )
    unit cell:
       2.73(3)  3.70(2)  3.98(4)       
      70.3(8)  75.0(8)  89.8(7)  
      V = 36.4(5) 
UB fit with 156 obs out of 1201 (total:1201,skipped:0) (12.99%)
   UB - matrix:
       0.008126   -0.000167   -0.004646   (  0.000063    0.000027    0.000057 )
       0.004768   -0.000197    0.004592   (  0.000067    0.000029    0.000060 )
      -0.001409   -0.007231    0.002598   (  0.000068    0.000029    0.000061 )
   M - matrix:
       0.000091    0.000008   -0.000020   (  0.000001    0.000001    0.000001 )
       0.000008    0.000052   -0.000019   (  0.000001    0.000000    0.000000 )
      -0.000020   -0.000019    0.000049   (  0.000001    0.000000    0.000001 )
    unit cell:
       2.75(2)  3.737(18)  3.99(4)       
      69.1(7)  74.3(8)    90.4(6)  
      V = 36.8(5) 
UM TTT INFO: Smaller volume found! Before: 36.75 after: 0.02
? UM RR ERROR: UB doesn't give lattice info
? illegal lattice constant (icalclatticeanderrorfromublat)
UM TTT INFO: Lattice reduction failed! 
Primitive unit cell refinement
UB fit with 146 obs out of 1201 (total:1201,skipped:0) (12.16%)
   UB - matrix:
       0.008110   -0.000220   -0.004630   (  0.000098    0.000034    0.000065 )
       0.004900   -0.000208    0.004587   (  0.000081    0.000028    0.000053 )
      -0.001265   -0.007228    0.002425   (  0.000099    0.000034    0.000066 )
   M - matrix:
       0.000091    0.000006   -0.000018   (  0.000002    0.000001    0.000001 )
       0.000006    0.000052   -0.000017   (  0.000001    0.000000    0.000001 )
      -0.000018   -0.000017    0.000048   (  0.000001    0.000001    0.000001 )
    unit cell:
       2.73(3)  3.70(2)  3.98(4)       
      70.3(8)  75.0(8)  89.8(7)  
      V = 36.4(5) 
   UB - matrix:
       0.008126   -0.000167   -0.004646   (  0.000063    0.000027    0.000057 )
       0.004768   -0.000197    0.004592   (  0.000067    0.000029    0.000060 )
      -0.001409   -0.007231    0.002598   (  0.000068    0.000029    0.000061 )
   M - matrix:
       0.000091    0.000008   -0.000020   (  0.000001    0.000001    0.000001 )
       0.000008    0.000052   -0.000019   (  0.000001    0.000000    0.000000 )
      -0.000020   -0.000019    0.000049   (  0.000001    0.000000    0.000001 )
UB fit with 154 obs out of 1201 (total:1201,skipped:0) (12.82%)
    unit cell:
       2.75(2)  3.737(18)  3.99(4)       
      69.1(7)  74.3(8)    90.4(6)  
      V = 36.8(5) 
um TTT end at 0.416486 seconds
UM TTT - Duisenberg-like algorithm lattice finding - Rigaku Oxford Diffraction 2004-2024 (version: 1.6)

UM TTT INFO: random number seed 1726743936!
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) 1201(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 500(sub) 1201(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 500(sub) 1201(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 500(sub) 1201(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 1201(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 1201(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:   1 22(sub) 103(all), aP(44, 0)    2.00    4.05    8.15  91.45  96.57  93.72 pr:     65.36, r:      65.36
UM TTTSOLUTION  2:   2 28(sub) 91(all), aP(44, 0)    3.95    5.79    6.00 116.45 102.59  96.79 pr:    116.18, r:     116.18
UM TTTSOLUTION  3:   3 30(sub) 85(all), aP(31, 0)    2.03    4.05    4.52  73.98  80.29  76.40 pr:     34.52, r:      34.52
UM TTTSOLUTION  4:   4 29(sub) 76(all), mC(25, 2)    6.35    9.67    4.33  90.81 104.77  89.65 pr:    128.37, r:     256.74
Peak table: 500(sub) 1201(all)
Best cell:    22 indexed, Niggli aP(44, 0):     2.00     4.05     8.15    91.45    96.57    93.72 prim:     65.36, red:      65.36
UM TTTSOLUTION  1:   5 58(sub) 162(all), aP(31, 0)    3.84    6.16    7.24  73.47  86.03  78.17 pr:    160.82, r:     160.82
UM TTTSOLUTION  2:   6 60(sub) 147(all), aP(44, 0)    4.16    6.47    8.61  90.15 100.58  99.05 pr:    224.80, r:     224.80
UM TTTSOLUTION  3:   7 60(sub) 122(all), aP(31, 0)    3.91    6.41    8.59  88.82  83.03  78.71 pr:    209.17, r:     209.17
Peak table: 500(sub) 1201(all)
Best cell:    58 indexed, Niggli aP(31, 0):     3.84     6.16     7.24    73.47    86.03    78.17 prim:    160.82, red:     160.82
UM TTTSOLUTION  1:   8 58(sub) 162(all), aP(31, 0)    3.84    6.16    7.24  73.47  86.03  78.17 pr:    160.82, r:     160.82
UM TTTSOLUTION  2:   9 60(sub) 147(all), aP(44, 0)    4.16    6.47    8.61  90.15 100.58  99.05 pr:    224.80, r:     224.80
UM TTTSOLUTION  3:  10 60(sub) 122(all), aP(31, 0)    3.91    6.41    8.59  88.82  83.03  78.71 pr:    209.17, r:     209.17
Peak table: 500(sub) 1201(all)
Best cell:    58 indexed, Niggli aP(31, 0):     3.84     6.16     7.24    73.47    86.03    78.17 prim:    160.82, red:     160.82
UM TTTSOLUTION  1:  11 58(sub) 162(all), aP(31, 0)    3.84    6.16    7.24  73.47  86.03  78.17 pr:    160.82, r:     160.82
UM TTTSOLUTION  2:  12 60(sub) 147(all), aP(44, 0)    4.16    6.47    8.61  90.15 100.58  99.05 pr:    224.80, r:     224.80
UM TTTSOLUTION  3:  13 60(sub) 122(all), aP(31, 0)    3.91    6.41    8.59  88.82  83.03  78.71 pr:    209.17, r:     209.17
Peak table: 500(sub) 1201(all)
Best cell:    58 indexed, Niggli aP(31, 0):     3.84     6.16     7.24    73.47    86.03    78.17 prim:    160.82, red:     160.82
UM TTTSOLUTION  1:  14 58(sub) 162(all), aP(31, 0)    3.84    6.16    7.24  73.47  86.03  78.17 pr:    160.82, r:     160.82
UM TTTSOLUTION  2:  15 60(sub) 147(all), aP(44, 0)    4.16    6.47    8.61  90.15 100.58  99.05 pr:    224.80, r:     224.80
UM TTTSOLUTION  3:  16 60(sub) 122(all), aP(31, 0)    3.91    6.41    8.59  88.82  83.03  78.71 pr:    209.17, r:     209.17
Peak table: 500(sub) 1201(all)
Best cell:    58 indexed, Niggli aP(31, 0):     3.84     6.16     7.24    73.47    86.03    78.17 prim:    160.82, red:     160.82
Make subset: 0.00018
Make T-vectors: 0.11207
Make unit cell: 0.07204
UM TTT INFO: Volume check
Primitive unit cell refinement volume check
UB fit with 160 obs out of 1201 (total:1201,skipped:0) (13.32%)
   UB - matrix:
       0.006150   -0.002203    0.000973   (  0.000063    0.000027    0.000057 )
      -0.002498   -0.003511    0.001719   (  0.000067    0.000029    0.000060 )
       0.000650   -0.001267   -0.003030   (  0.000068    0.000029    0.000061 )
   M - matrix:
       0.000048   -0.000005   -0.000001   (  0.000001    0.000000    0.000000 )
      -0.000005    0.000018   -0.000004   (  0.000000    0.000000    0.000000 )
      -0.000001   -0.000004    0.000013   (  0.000000    0.000000    0.000000 )
    unit cell:
       3.68(3)  6.17(4)  7.20(3)       
      74.2(5)  84.5(5)  78.8(6)  
      V = 154(2) 
UB fit with 160 obs out of 1201 (total:1201,skipped:0) (13.32%)
   UB - matrix:
       0.006261   -0.002252    0.001009   (  0.000062    0.000029    0.000016 )
      -0.002913   -0.003410    0.001697   (  0.000067    0.000031    0.000017 )
       0.000828   -0.001315   -0.003045   (  0.000038    0.000017    0.000010 )
   M - matrix:
       0.000048   -0.000005   -0.000001   (  0.000001    0.000000    0.000000 )
      -0.000005    0.000018   -0.000004   (  0.000000    0.000000    0.000000 )
      -0.000001   -0.000004    0.000013   (  0.000000    0.000000    0.000000 )
    unit cell:
       3.68(3)  6.17(4)  7.20(3)       
      74.2(5)  84.5(5)  78.8(6)  
      V = 154(2) 
UB fit with 162 obs out of 1201 (total:1201,skipped:0) (13.49%)
   UB - matrix:
       0.006220   -0.002209    0.000985   (  0.000050    0.000023    0.000013 )
      -0.003080   -0.003410    0.001704   (  0.000058    0.000027    0.000016 )
       0.000912   -0.001322   -0.003047   (  0.000028    0.000013    0.000008 )
   M - matrix:
       0.000049   -0.000004   -0.000002   (  0.000001    0.000000    0.000000 )
      -0.000004    0.000018   -0.000004   (  0.000000    0.000000    0.000000 )
      -0.000002   -0.000004    0.000013   (  0.000000    0.000000    0.000000 )
    unit cell:
       3.65(2)  6.17(3)  7.21(2)       
      74.3(4)  83.2(4)  80.0(5)  
      V = 154(2) 
UM TTT INFO: Smaller volume found! Before: 153.52 after: 0.41
UM TTT INFO: Volume check skipped as small volume axes <=2A (0.7105,0.7493,0.8810)
Primitive unit cell refinement
UB fit with 160 obs out of 1201 (total:1201,skipped:0) (13.32%)
   UB - matrix:
       0.006261   -0.002252    0.001009   (  0.000062    0.000029    0.000016 )
      -0.002913   -0.003410    0.001697   (  0.000067    0.000031    0.000017 )
       0.000828   -0.001315   -0.003045   (  0.000038    0.000017    0.000010 )
   M - matrix:
       0.000048   -0.000005   -0.000001   (  0.000001    0.000000    0.000000 )
      -0.000005    0.000018   -0.000004   (  0.000000    0.000000    0.000000 )
      -0.000001   -0.000004    0.000013   (  0.000000    0.000000    0.000000 )
    unit cell:
       3.68(3)  6.17(4)  7.20(3)       
      74.2(5)  84.5(5)  78.8(6)  
      V = 154(2) 
   UB - matrix:
       0.006220   -0.002209    0.000985   (  0.000050    0.000023    0.000013 )
      -0.003080   -0.003410    0.001704   (  0.000058    0.000027    0.000016 )
       0.000912   -0.001322   -0.003047   (  0.000028    0.000013    0.000008 )
   M - matrix:
       0.000049   -0.000004   -0.000002   (  0.000001    0.000000    0.000000 )
      -0.000004    0.000018   -0.000004   (  0.000000    0.000000    0.000000 )
      -0.000002   -0.000004    0.000013   (  0.000000    0.000000    0.000000 )
UB fit with 164 obs out of 1201 (total:1201,skipped:0) (13.66%)
    unit cell:
       3.65(2)  6.17(3)  7.21(2)       
      74.3(4)  83.2(4)  80.0(5)  
      V = 154(2) 
um TTT end at 0.380534 seconds
UM TTT - Duisenberg-like algorithm lattice finding - Rigaku Oxford Diffraction 2004-2024 (version: 1.6)

UM TTT INFO: random number seed 1726743936!
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) 1201(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 500(sub) 1201(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 500(sub) 1201(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 500(sub) 1201(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 1201(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:   1 57(sub) 156(all), aP(31, 0)    4.04    6.36   15.06  80.48  83.65  74.55 pr:    366.76, r:     366.76
Peak table: 500(sub) 1201(all)
Best cell:    57 indexed, Niggli aP(31, 0):     4.04     6.36    15.06    80.48    83.65    74.55 prim:    366.76, red:     366.76
UM TTTSOLUTION  1:   2 57(sub) 156(all), aP(31, 0)    4.04    6.36   15.06  80.48  83.65  74.55 pr:    366.76, r:     366.76
Peak table: 500(sub) 1201(all)
Best cell:    57 indexed, Niggli aP(31, 0):     4.04     6.36    15.06    80.48    83.65    74.55 prim:    366.76, red:     366.76
UM TTTSOLUTION  1:   3 57(sub) 156(all), aP(31, 0)    4.04    6.36   15.06  80.48  83.65  74.55 pr:    366.76, r:     366.76
Peak table: 500(sub) 1201(all)
Best cell:    57 indexed, Niggli aP(31, 0):     4.04     6.36    15.06    80.48    83.65    74.55 prim:    366.76, red:     366.76
UM TTTSOLUTION  1:   4 57(sub) 156(all), aP(31, 0)    4.04    6.36   15.06  80.48  83.65  74.55 pr:    366.76, r:     366.76
Peak table: 500(sub) 1201(all)
Best cell:    57 indexed, Niggli aP(31, 0):     4.04     6.36    15.06    80.48    83.65    74.55 prim:    366.76, red:     366.76
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:   5 57(sub) 156(all), aP(31, 0)    4.04    6.36   15.06  80.48  83.65  74.55 pr:    366.76, r:     366.76
Peak table: 500(sub) 1201(all)
Best cell:    57 indexed, Niggli aP(31, 0):     4.04     6.36    15.06    80.48    83.65    74.55 prim:    366.76, red:     366.76
UM TTTSOLUTION  1:   6 57(sub) 156(all), aP(31, 0)    4.04    6.36   15.06  80.48  83.65  74.55 pr:    366.76, r:     366.76
Peak table: 500(sub) 1201(all)
Best cell:    57 indexed, Niggli aP(31, 0):     4.04     6.36    15.06    80.48    83.65    74.55 prim:    366.76, red:     366.76
Make subset: 0.00018
Make T-vectors: 0.10015
Make unit cell: 0.04814
UM TTT INFO: Volume check
Primitive unit cell refinement volume check
UB fit with 154 obs out of 1201 (total:1201,skipped:0) (12.82%)
   UB - matrix:
       0.005896   -0.002093    0.000464   (  0.000050    0.000023    0.000013 )
      -0.002402   -0.003126    0.000790   (  0.000058    0.000027    0.000016 )
       0.001127   -0.001715   -0.001426   (  0.000028    0.000013    0.000008 )
   M - matrix:
       0.000044   -0.000007   -0.000001   (  0.000000    0.000000    0.000000 )
      -0.000007    0.000017   -0.000001   (  0.000000    0.000000    0.000000 )
      -0.000001   -0.000001    0.000003   (  0.000000    0.000000    0.000000 )
    unit cell:
       3.953(19)  6.42(3) 15.04(4)       
      81.2(3)    84.3(3)  74.5(4)  
      V = 363(3) 
UB fit with 154 obs out of 1201 (total:1201,skipped:0) (12.82%)
   UB - matrix:
       0.006057   -0.002058    0.000456   (  0.000034    0.000019    0.000005 )
      -0.002379   -0.003112    0.000772   (  0.000034    0.000019    0.000005 )
       0.001117   -0.001690   -0.001435   (  0.000021    0.000012    0.000003 )
   M - matrix:
       0.000044   -0.000007   -0.000001   (  0.000000    0.000000    0.000000 )
      -0.000007    0.000017   -0.000001   (  0.000000    0.000000    0.000000 )
      -0.000001   -0.000001    0.000003   (  0.000000    0.000000    0.000000 )
    unit cell:
       3.953(19)  6.42(3) 15.04(4)       
      81.2(3)    84.3(3)  74.5(4)  
      V = 363(3) 
UB fit with 156 obs out of 1201 (total:1201,skipped:0) (12.99%)
   UB - matrix:
       0.006054   -0.002066    0.000457   (  0.000035    0.000019    0.000005 )
      -0.002375   -0.003094    0.000766   (  0.000032    0.000018    0.000005 )
       0.001112   -0.001686   -0.001437   (  0.000021    0.000011    0.000003 )
   M - matrix:
       0.000044   -0.000007   -0.000001   (  0.000000    0.000000    0.000000 )
      -0.000007    0.000017   -0.000001   (  0.000000    0.000000    0.000000 )
      -0.000001   -0.000001    0.000003   (  0.000000    0.000000    0.000000 )
    unit cell:
       3.960(19)  6.44(3) 15.04(4)       
      81.4(3)    84.5(3)  74.3(4)  
      V = 364(3) 
UM TTT INFO: Smaller volume found! Before: 364.18 after: 20.25
UM TTT INFO: Volume check skipped as small volume axes <=2A (1.7350,3.1311,3.8034)
Primitive unit cell refinement
UB fit with 154 obs out of 1201 (total:1201,skipped:0) (12.82%)
   UB - matrix:
       0.006057   -0.002058    0.000456   (  0.000034    0.000019    0.000005 )
      -0.002379   -0.003112    0.000772   (  0.000034    0.000019    0.000005 )
       0.001117   -0.001690   -0.001435   (  0.000021    0.000012    0.000003 )
   M - matrix:
       0.000044   -0.000007   -0.000001   (  0.000000    0.000000    0.000000 )
      -0.000007    0.000017   -0.000001   (  0.000000    0.000000    0.000000 )
      -0.000001   -0.000001    0.000003   (  0.000000    0.000000    0.000000 )
    unit cell:
       3.953(19)  6.42(3) 15.04(4)       
      81.2(3)    84.3(3)  74.5(4)  
      V = 363(3) 
   UB - matrix:
       0.006054   -0.002066    0.000457   (  0.000035    0.000019    0.000005 )
      -0.002375   -0.003094    0.000766   (  0.000032    0.000018    0.000005 )
       0.001112   -0.001686   -0.001437   (  0.000021    0.000011    0.000003 )
   M - matrix:
       0.000044   -0.000007   -0.000001   (  0.000000    0.000000    0.000000 )
      -0.000007    0.000017   -0.000001   (  0.000000    0.000000    0.000000 )
      -0.000001   -0.000001    0.000003   (  0.000000    0.000000    0.000000 )
UB fit with 155 obs out of 1201 (total:1201,skipped:0) (12.91%)
    unit cell:
       3.960(19)  6.44(3) 15.04(4)       
      81.4(3)    84.5(3)  74.3(4)  
      V = 364(3) 
um TTT end at 0.342798 seconds
UM TTT - Duisenberg-like algorithm lattice finding - Rigaku Oxford Diffraction 2004-2024 (version: 1.6)

UM TTT INFO: random number seed 1726743937!
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 58(sub) 165(all), aP(44, 0)    3.92    6.26    6.90 113.93  99.01  90.29 pr:    152.34, r:     152.34
UM TTTSOLUTION  2:   2 61(sub) 165(all), aP(44, 0)    4.80    6.17    7.76  95.02 102.93  97.61 pr:    220.36, r:     220.36
UM TTTSOLUTION  3:   3 71(sub) 160(all), aP(31, 0)    4.08    6.42    7.15  74.40  86.07  84.69 pr:    179.51, r:     179.51
Peak table: 500(sub) 1201(all)
Best cell:    58 indexed, Niggli aP(44, 0):     3.92     6.26     6.90   113.93    99.01    90.29 prim:    152.34, red:     152.34
UM TTTSOLUTION  1:   4 58(sub) 165(all), aP(44, 0)    3.92    6.26    6.90 113.93  99.01  90.29 pr:    152.34, r:     152.34
UM TTTSOLUTION  2:   5 61(sub) 165(all), aP(44, 0)    4.80    6.17    7.76  95.02 102.93  97.61 pr:    220.36, r:     220.36
UM TTTSOLUTION  3:   6 71(sub) 160(all), aP(31, 0)    4.08    6.42    7.15  74.40  86.07  84.69 pr:    179.51, r:     179.51
Peak table: 500(sub) 1201(all)
Best cell:    58 indexed, Niggli aP(44, 0):     3.92     6.26     6.90   113.93    99.01    90.29 prim:    152.34, red:     152.34
UM TTTSOLUTION  1:   7 58(sub) 165(all), aP(44, 0)    3.92    6.26    6.90 113.93  99.01  90.29 pr:    152.34, r:     152.34
UM TTTSOLUTION  2:   8 61(sub) 165(all), aP(44, 0)    4.80    6.17    7.76  95.02 102.93  97.61 pr:    220.36, r:     220.36
UM TTTSOLUTION  3:   9 71(sub) 160(all), aP(31, 0)    4.08    6.42    7.15  74.40  86.07  84.69 pr:    179.51, r:     179.51
Peak table: 500(sub) 1201(all)
Best cell:    58 indexed, Niggli aP(44, 0):     3.92     6.26     6.90   113.93    99.01    90.29 prim:    152.34, red:     152.34
UM TTTSOLUTION  1:  10 58(sub) 165(all), aP(44, 0)    3.92    6.26    6.90 113.93  99.01  90.29 pr:    152.34, r:     152.34
UM TTTSOLUTION  2:  11 61(sub) 165(all), aP(44, 0)    4.80    6.17    7.76  95.02 102.93  97.61 pr:    220.36, r:     220.36
UM TTTSOLUTION  3:  12 71(sub) 160(all), aP(31, 0)    4.08    6.42    7.15  74.40  86.07  84.69 pr:    179.51, r:     179.51
Peak table: 500(sub) 1201(all)
Best cell:    58 indexed, Niggli aP(44, 0):     3.92     6.26     6.90   113.93    99.01    90.29 prim:    152.34, red:     152.34
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  13 58(sub) 165(all), aP(44, 0)    3.92    6.26    6.90 113.93  99.01  90.29 pr:    152.34, r:     152.34
UM TTTSOLUTION  2:  14 61(sub) 165(all), aP(44, 0)    4.80    6.17    7.76  95.02 102.93  97.61 pr:    220.36, r:     220.36
UM TTTSOLUTION  3:  15 71(sub) 160(all), aP(31, 0)    4.08    6.42    7.15  74.40  86.07  84.69 pr:    179.51, r:     179.51
Peak table: 500(sub) 1201(all)
Best cell:    58 indexed, Niggli aP(44, 0):     3.92     6.26     6.90   113.93    99.01    90.29 prim:    152.34, red:     152.34
UM TTTSOLUTION  1:  16 58(sub) 165(all), aP(44, 0)    3.92    6.26    6.90 113.93  99.01  90.29 pr:    152.34, r:     152.34
UM TTTSOLUTION  2:  17 61(sub) 165(all), aP(44, 0)    4.80    6.17    7.76  95.02 102.93  97.61 pr:    220.36, r:     220.36
UM TTTSOLUTION  3:  18 71(sub) 160(all), aP(31, 0)    4.08    6.42    7.15  74.40  86.07  84.69 pr:    179.51, r:     179.51
Peak table: 500(sub) 1201(all)
Best cell:    58 indexed, Niggli aP(44, 0):     3.92     6.26     6.90   113.93    99.01    90.29 prim:    152.34, red:     152.34
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  19 58(sub) 165(all), aP(44, 0)    3.92    6.26    6.90 113.93  99.01  90.29 pr:    152.34, r:     152.34
UM TTTSOLUTION  2:  20 61(sub) 165(all), aP(44, 0)    4.80    6.17    7.76  95.02 102.93  97.61 pr:    220.36, r:     220.36
UM TTTSOLUTION  3:  21 71(sub) 160(all), aP(31, 0)    4.08    6.42    7.15  74.40  86.07  84.69 pr:    179.51, r:     179.51
Peak table: 500(sub) 1201(all)
Best cell:    58 indexed, Niggli aP(44, 0):     3.92     6.26     6.90   113.93    99.01    90.29 prim:    152.34, red:     152.34
UM TTTSOLUTION  1:  22 58(sub) 165(all), aP(44, 0)    3.92    6.26    6.90 113.93  99.01  90.29 pr:    152.34, r:     152.34
UM TTTSOLUTION  2:  23 61(sub) 165(all), aP(44, 0)    4.80    6.17    7.76  95.02 102.93  97.61 pr:    220.36, r:     220.36
UM TTTSOLUTION  3:  24 71(sub) 160(all), aP(31, 0)    4.08    6.42    7.15  74.40  86.07  84.69 pr:    179.51, r:     179.51
Peak table: 500(sub) 1201(all)
Best cell:    58 indexed, Niggli aP(44, 0):     3.92     6.26     6.90   113.93    99.01    90.29 prim:    152.34, red:     152.34
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  25 58(sub) 165(all), aP(44, 0)    3.92    6.26    6.90 113.93  99.01  90.29 pr:    152.34, r:     152.34
UM TTTSOLUTION  2:  26 61(sub) 165(all), aP(44, 0)    4.80    6.17    7.76  95.02 102.93  97.61 pr:    220.36, r:     220.36
UM TTTSOLUTION  3:  27 71(sub) 160(all), aP(31, 0)    4.08    6.42    7.15  74.40  86.07  84.69 pr:    179.51, r:     179.51
Peak table: 500(sub) 1201(all)
Best cell:    58 indexed, Niggli aP(44, 0):     3.92     6.26     6.90   113.93    99.01    90.29 prim:    152.34, red:     152.34
UM TTTSOLUTION  1:  28 58(sub) 165(all), aP(44, 0)    3.92    6.26    6.90 113.93  99.01  90.29 pr:    152.34, r:     152.34
UM TTTSOLUTION  2:  29 61(sub) 165(all), aP(44, 0)    4.80    6.17    7.76  95.02 102.93  97.61 pr:    220.36, r:     220.36
UM TTTSOLUTION  3:  30 71(sub) 160(all), aP(31, 0)    4.08    6.42    7.15  74.40  86.07  84.69 pr:    179.51, r:     179.51
Peak table: 500(sub) 1201(all)
Best cell:    58 indexed, Niggli aP(44, 0):     3.92     6.26     6.90   113.93    99.01    90.29 prim:    152.34, red:     152.34
Make subset: 0.00021
Make T-vectors: 0.06619
Make unit cell: 0.07945
UM TTT INFO: Volume check
Primitive unit cell refinement volume check
UB fit with 161 obs out of 1201 (total:1201,skipped:0) (13.41%)
   UB - matrix:
      -0.004804   -0.003200   -0.001477   (  0.000035    0.000019    0.000005 )
       0.004254   -0.002971   -0.001472   (  0.000032    0.000018    0.000005 )
       0.001079   -0.000516    0.003463   (  0.000021    0.000011    0.000003 )
   M - matrix:
       0.000040    0.000002    0.000005   (  0.000001    0.000000    0.000000 )
       0.000002    0.000019    0.000007   (  0.000000    0.000000    0.000000 )
       0.000005    0.000007    0.000016   (  0.000000    0.000000    0.000000 )
    unit cell:
        4.02(3)  6.34(4)  6.89(4)       
      113.4(6)  99.4(6)  91.0(6)  
      V = 158(2) 
UB fit with 161 obs out of 1201 (total:1201,skipped:0) (13.41%)
   UB - matrix:
      -0.004716   -0.003177   -0.001513   (  0.000046    0.000036    0.000020 )
       0.004138   -0.002893   -0.001419   (  0.000045    0.000035    0.000019 )
       0.001005   -0.000529    0.003465   (  0.000038    0.000030    0.000016 )
   M - matrix:
       0.000040    0.000002    0.000005   (  0.000001    0.000000    0.000000 )
       0.000002    0.000019    0.000007   (  0.000000    0.000000    0.000000 )
       0.000005    0.000007    0.000016   (  0.000000    0.000000    0.000000 )
    unit cell:
        4.02(3)  6.34(4)  6.89(4)       
      113.4(6)  99.4(6)  91.0(6)  
      V = 158(2) 
UB fit with 165 obs out of 1201 (total:1201,skipped:0) (13.74%)
   UB - matrix:
      -0.004755   -0.003082   -0.001470   (  0.000035    0.000034    0.000019 )
       0.004089   -0.002914   -0.001430   (  0.000035    0.000033    0.000018 )
       0.001014   -0.000542    0.003467   (  0.000029    0.000027    0.000015 )
   M - matrix:
       0.000040    0.000002    0.000005   (  0.000000    0.000000    0.000000 )
       0.000002    0.000018    0.000007   (  0.000000    0.000000    0.000000 )
       0.000005    0.000007    0.000016   (  0.000000    0.000000    0.000000 )
    unit cell:
        4.02(3)  6.39(4)  6.88(4)       
      112.9(6)  99.4(5)  90.5(5)  
      V = 160(2) 
UM TTT INFO: Smaller volume found! Before: 160.06 after: 0.47
UM TTT INFO: Volume check skipped as small volume axes <=2A (0.6518,0.8501,0.9219)
Primitive unit cell refinement
UB fit with 161 obs out of 1201 (total:1201,skipped:0) (13.41%)
   UB - matrix:
      -0.004716   -0.003177   -0.001513   (  0.000046    0.000036    0.000020 )
       0.004138   -0.002893   -0.001419   (  0.000045    0.000035    0.000019 )
       0.001005   -0.000529    0.003465   (  0.000038    0.000030    0.000016 )
   M - matrix:
       0.000040    0.000002    0.000005   (  0.000001    0.000000    0.000000 )
       0.000002    0.000019    0.000007   (  0.000000    0.000000    0.000000 )
       0.000005    0.000007    0.000016   (  0.000000    0.000000    0.000000 )
    unit cell:
        4.02(3)  6.34(4)  6.89(4)       
      113.4(6)  99.4(6)  91.0(6)  
      V = 158(2) 
   UB - matrix:
      -0.004755   -0.003082   -0.001470   (  0.000035    0.000034    0.000019 )
       0.004089   -0.002914   -0.001430   (  0.000035    0.000033    0.000018 )
       0.001014   -0.000542    0.003467   (  0.000029    0.000027    0.000015 )
   M - matrix:
       0.000040    0.000002    0.000005   (  0.000000    0.000000    0.000000 )
       0.000002    0.000018    0.000007   (  0.000000    0.000000    0.000000 )
       0.000005    0.000007    0.000016   (  0.000000    0.000000    0.000000 )
UB fit with 163 obs out of 1201 (total:1201,skipped:0) (13.57%)
    unit cell:
        4.02(3)  6.39(4)  6.88(4)       
      112.9(6)  99.4(5)  90.5(5)  
      V = 160(2) 
um TTT end at 0.339415 seconds
1088 peak differences on 447 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 1726743941!
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) 1088(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 500(sub) 1088(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 500(sub) 1088(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 500(sub) 1088(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 1088(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 1088(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 1088(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:   1 7(sub) 32(all), aP(31, 0)    2.55    2.82    2.93  82.67  65.08  85.15 pr:     18.94, r:      18.94
UM TTTSOLUTION  2:   2 6(sub) 18(all), aP(44, 0)    2.02    2.29    2.78 108.66  96.88 102.49 pr:     11.63, r:      11.63
Peak table: 500(sub) 1088(all)
Best cell:     7 indexed, Niggli aP(31, 0):     2.55     2.82     2.93    82.67    65.08    85.15 prim:     18.94, red:      18.94
UM TTTSOLUTION  1:   3 7(sub) 32(all), aP(31, 0)    2.55    2.82    2.93  82.67  65.08  85.15 pr:     18.94, r:      18.94
UM TTTSOLUTION  2:   4 6(sub) 18(all), aP(44, 0)    2.02    2.29    2.78 108.66  96.88 102.49 pr:     11.63, r:      11.63
Peak table: 500(sub) 1088(all)
Best cell:     7 indexed, Niggli aP(31, 0):     2.55     2.82     2.93    82.67    65.08    85.15 prim:     18.94, red:      18.94
UM TTTSOLUTION  1:   5 7(sub) 32(all), aP(31, 0)    2.55    2.82    2.93  82.67  65.08  85.15 pr:     18.94, r:      18.94
UM TTTSOLUTION  2:   6 6(sub) 18(all), aP(44, 0)    2.02    2.29    2.78 108.66  96.88 102.49 pr:     11.63, r:      11.63
Peak table: 500(sub) 1088(all)
Best cell:     7 indexed, Niggli aP(31, 0):     2.55     2.82     2.93    82.67    65.08    85.15 prim:     18.94, red:      18.94
UM TTTSOLUTION  1:   7 7(sub) 32(all), aP(31, 0)    2.55    2.82    2.93  82.67  65.08  85.15 pr:     18.94, r:      18.94
UM TTTSOLUTION  2:   8 6(sub) 18(all), aP(44, 0)    2.02    2.29    2.78 108.66  96.88 102.49 pr:     11.63, r:      11.63
Peak table: 500(sub) 1088(all)
Best cell:     7 indexed, Niggli aP(31, 0):     2.55     2.82     2.93    82.67    65.08    85.15 prim:     18.94, red:      18.94
Make subset: 0.00022
Make T-vectors: 0.17510
Make unit cell: 0.05519
UM TTT INFO: Volume check
Primitive unit cell refinement volume check
UB fit with 27 obs out of 1088 (total:1088,skipped:0) (2.48%)
   UB - matrix:
       0.003943    0.005012   -0.008370   (  0.000035    0.000034    0.000019 )
       0.008838   -0.005445   -0.002973   (  0.000035    0.000033    0.000018 )
      -0.004914   -0.005093   -0.003353   (  0.000029    0.000027    0.000015 )
   M - matrix:
       0.000122   -0.000002   -0.000043   (  0.000003    0.000002    0.000002 )
      -0.000002    0.000079   -0.000008   (  0.000002    0.000002    0.000002 )
      -0.000043   -0.000008    0.000093   (  0.000002    0.000002    0.000003 )
    unit cell:
       2.49(3)  2.84(4)  2.86(4)       
      83(1)    66(1)    86(1)    
      V = 18.3(4) 
UB fit with 27 obs out of 1088 (total:1088,skipped:0) (2.48%)
   UB - matrix:
       0.004082    0.004800   -0.008571   (  0.000167    0.000130    0.000164 )
       0.008881   -0.005456   -0.002855   (  0.000134    0.000105    0.000132 )
      -0.005148   -0.005121   -0.003395   (  0.000100    0.000078    0.000098 )
   M - matrix:
       0.000122   -0.000002   -0.000043   (  0.000003    0.000002    0.000002 )
      -0.000002    0.000079   -0.000008   (  0.000002    0.000002    0.000002 )
      -0.000043   -0.000008    0.000093   (  0.000002    0.000002    0.000003 )
    unit cell:
       2.49(3)  2.84(4)  2.86(4)       
      83(1)    66(1)    86(1)    
      V = 18.3(4) 
UB fit with 32 obs out of 1088 (total:1088,skipped:0) (2.94%)
   UB - matrix:
       0.003934    0.004813   -0.008546   (  0.000156    0.000133    0.000167 )
       0.008833   -0.005471   -0.002907   (  0.000172    0.000146    0.000183 )
      -0.005162   -0.005116   -0.003447   (  0.000073    0.000062    0.000078 )
   M - matrix:
       0.000120   -0.000003   -0.000042   (  0.000003    0.000002    0.000002 )
      -0.000003    0.000079   -0.000008   (  0.000002    0.000002    0.000002 )
      -0.000042   -0.000008    0.000093   (  0.000002    0.000002    0.000003 )
    unit cell:
       2.50(4)  2.84(4)  2.84(4)       
      84(1)    67(1)    86(1)    
      V = 18.3(4) 
UM TTT INFO: No smaller volume found
Primitive unit cell refinement
UB fit with 27 obs out of 1088 (total:1088,skipped:0) (2.48%)
   UB - matrix:
       0.004082    0.004800   -0.008571   (  0.000167    0.000130    0.000164 )
       0.008881   -0.005456   -0.002855   (  0.000134    0.000105    0.000132 )
      -0.005148   -0.005121   -0.003395   (  0.000100    0.000078    0.000098 )
   M - matrix:
       0.000122   -0.000002   -0.000043   (  0.000003    0.000002    0.000002 )
      -0.000002    0.000079   -0.000008   (  0.000002    0.000002    0.000002 )
      -0.000043   -0.000008    0.000093   (  0.000002    0.000002    0.000003 )
    unit cell:
       2.49(3)  2.84(4)  2.86(4)       
      83(1)    66(1)    86(1)    
      V = 18.3(4) 
   UB - matrix:
       0.003934    0.004813   -0.008546   (  0.000156    0.000133    0.000167 )
       0.008833   -0.005471   -0.002907   (  0.000172    0.000146    0.000183 )
      -0.005162   -0.005116   -0.003447   (  0.000073    0.000062    0.000078 )
   M - matrix:
       0.000120   -0.000003   -0.000042   (  0.000003    0.000002    0.000002 )
      -0.000003    0.000079   -0.000008   (  0.000002    0.000002    0.000002 )
      -0.000042   -0.000008    0.000093   (  0.000002    0.000002    0.000003 )
UB fit with 33 obs out of 1088 (total:1088,skipped:0) (3.03%)
    unit cell:
       2.50(4)  2.84(4)  2.84(4)       
      84(1)    67(1)    86(1)    
      V = 18.3(4) 

FINDCENTERHKLSHIFT INFO: starting x, y: 387.50, 192.50; start indexation (full peak table): 7.4%
FINDCENTERHKLSHIFT INFO: iteration 1/4, starting indexation (subset): 11.2%
FINDCENTERHKLSHIFT INFO: UB matrix indexation and refinement (delta peak table): 3.9%
FINDCENTERHKLSHIFT INFO: indexation on full set 7.7%; starting indexation 7.4%
FINDCENTERHKLSHIFT INFO: final x, y: 387.50, 192.50

   UB - matrix:
       0.003398    0.006058   -0.009907   (  0.000084    0.000139    0.000174 )
       0.008965   -0.006026   -0.003610   (  0.000099    0.000163    0.000204 )
      -0.005632   -0.004998   -0.003144   (  0.000081    0.000134    0.000168 )
   M - matrix:
       0.000124   -0.000005   -0.000048   (  0.000002    0.000002    0.000002 )
      -0.000005    0.000098   -0.000023   (  0.000002    0.000003    0.000002 )
      -0.000048   -0.000023    0.000121   (  0.000002    0.000002    0.000004 )
UB fit with 90 obs out of 1201 (total:1201,skipped:0) (7.49%)
    unit cell:
       2.48(4)  2.62(4)  2.56(4)       
      76(1)    66(1)    82(1)    
      V = 14.7(4) 
UB fit with 90 obs out of 1201 (total:1201,skipped:0) (7.49%)
   UB - matrix:
       0.003414    0.006067   -0.009928   (  0.000085    0.000121    0.000165 )
       0.008942   -0.006220   -0.003456   (  0.000103    0.000148    0.000202 )
      -0.005734   -0.005170   -0.002932   (  0.000076    0.000109    0.000148 )
   M - matrix:
       0.000124   -0.000005   -0.000048   (  0.000002    0.000002    0.000002 )
      -0.000005    0.000102   -0.000024   (  0.000002    0.000003    0.000002 )
      -0.000048   -0.000024    0.000119   (  0.000002    0.000002    0.000004 )
    unit cell:
       2.47(3)  2.57(4)  2.59(4)       
      75(1)    66(1)    82(1)    
      V = 14.5(3) 
   UB - matrix:
       0.003414    0.006067   -0.009928   (  0.000085    0.000121    0.000165 )
       0.008942   -0.006220   -0.003456   (  0.000103    0.000148    0.000202 )
      -0.005734   -0.005170   -0.002932   (  0.000076    0.000109    0.000148 )
   M - matrix:
       0.000124   -0.000005   -0.000048   (  0.000002    0.000002    0.000002 )
      -0.000005    0.000102   -0.000024   (  0.000002    0.000003    0.000002 )
      -0.000048   -0.000024    0.000119   (  0.000002    0.000002    0.000004 )
UB fit with 90 obs out of 1201 (total:1201,skipped:0) (7.49%)
    unit cell:
       2.47(3)  2.57(4)  2.59(4)       
      75(1)    66(1)    82(1)    
      V = 14.5(3) 
OTKP changes: 87 1 1 1 
Cycle   1 - Res:     0.272167, da=0.258581, sx=0.005560, sy=0.008543, h=0.030043, k=0.061064, l=0.049754, LM=0.000000
Cycle   2 - Res:     0.374059, da=0.364704, sx=0.005425, sy=0.008390, h=0.029478, k=0.060768, l=0.047427, LM=0.000000
L.-M. par. = 0.00010
Cycle   3 - Res:     0.376792, da=0.367511, sx=0.005424, sy=0.008389, h=0.029485, k=0.060762, l=0.047403, LM=0.000100
Cycle   4 - Res:     0.376718, da=0.367434, sx=0.005424, sy=0.008389, h=0.029485, k=0.060762, l=0.047404, LM=0.000010
Cycle   5 - Res:     0.376734, da=0.367451, sx=0.005424, sy=0.008389, h=0.029485, k=0.060762, l=0.047404, LM=0.000001
Cycle   6 - Res:     0.376732, da=0.367449, sx=0.005424, sy=0.008389, h=0.029485, k=0.060762, l=0.047404, LM=0.000000
Cycle   7 - Res:     0.376733, da=0.367449, sx=0.005424, sy=0.008389, h=0.029485, k=0.060762, l=0.047404, LM=0.000000
Cycle   8 - Res:     0.376733, da=0.367449, sx=0.005424, sy=0.008389, h=0.029485, k=0.060762, l=0.047404, LM=0.000000
Model change (all parameters):
Omega Offset        0.000000      0.000000               0               0  0
Kappa Offset        0.000000      0.000000               0               0  0
Phi Offset          0.000000      0.000000               0               0  0
Alpha Value        50.000000     50.000000               0               0  0
Beta Value          0.000000      0.000000               0               0  0
Theta Offset        0.000000      0.000000               0               0  0
Det. D. Scale     647.000000    647.000000               0               0  0
Det. Offset X     387.500000    387.009976       -0.490024      0.00679569  1
Det. Offset Y     192.500000    192.871684        0.371684      0.00678477  1
Det. Rot. X         3.900000      2.699826        -1.20017       0.0105337  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     141.340938    140.458601       -0.882336       0.0149855  1
Cryst. Rot. Y     -30.923786    -29.769668         1.15412       0.0126281  1
Cryst. Rot. Z     -69.104951    -69.280320       -0.175369      0.00884362  1
Rec. latt. a*       0.444530      0.444055    -0.000474521     5.87049e-05  1
Rec. latt. b*       0.402826      0.402726    -0.000100158     8.42782e-05  1
Rec. latt. c*       0.434824      0.432438     -0.00238564     0.000105731  1
Rec. latt. al*    102.338632    101.898783        -0.43985       0.0183623  1
Rec. latt. be*    113.208304    113.541126        0.332822       0.0166448  1
Rec. latt. ga*     92.676790     92.597404       -0.079386       0.0141811  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:
       0.003391    0.006007   -0.009994   (  0.000106    0.000152    0.000206 )
       0.009037   -0.006115   -0.003463   (  0.000104    0.000149    0.000201 )
      -0.005526   -0.005351   -0.002929   (  0.000079    0.000114    0.000154 )
   M - matrix:
       0.000124   -0.000005   -0.000049   (  0.000002    0.000002    0.000002 )
      -0.000005    0.000102   -0.000023   (  0.000002    0.000003    0.000003 )
      -0.000049   -0.000023    0.000120   (  0.000002    0.000003    0.000004 )
UB fit with 96 obs out of 1201 (total:1201,skipped:0) (7.99%)
    unit cell:
       2.49(3)  2.57(4)  2.58(4)       
      76(1)    65(1)    82(1)    
      V = 14.5(4) 
   UB - matrix:
       0.003371    0.006003   -0.010073   (  0.000120    0.000172    0.000232 )
       0.009028   -0.006117   -0.003500   (  0.000106    0.000152    0.000205 )
      -0.005522   -0.005350   -0.002910   (  0.000083    0.000119    0.000162 )
   M - matrix:
       0.000123   -0.000005   -0.000049   (  0.000002    0.000002    0.000003 )
      -0.000005    0.000102   -0.000023   (  0.000002    0.000003    0.000003 )
      -0.000049   -0.000023    0.000122   (  0.000003    0.000003    0.000005 )
UB fit with 96 obs out of 1201 (total:1201,skipped:0) (7.99%)
    unit cell:
       2.50(4)  2.57(4)  2.56(4)       
      75(1)    65(2)    81(1)    
      V = 14.4(4) 
   UB - matrix:
       0.003414    0.006067   -0.009928   (  0.000085    0.000121    0.000165 )
       0.008942   -0.006220   -0.003456   (  0.000103    0.000148    0.000202 )
      -0.005734   -0.005170   -0.002932   (  0.000076    0.000109    0.000148 )
   M - matrix:
       0.000124   -0.000005   -0.000048   (  0.000002    0.000002    0.000002 )
      -0.000005    0.000102   -0.000024   (  0.000002    0.000003    0.000002 )
      -0.000048   -0.000024    0.000119   (  0.000002    0.000002    0.000004 )
UB fit with 90 obs out of 1201 (total:1201,skipped:0) (7.49%)
    unit cell:
       2.47(3)  2.57(4)  2.59(4)       
      75(1)    66(1)    82(1)    
      V = 14.5(3) 
Cycle   1 - Res:     0.272167, da=0.258581, sx=0.005560, sy=0.008543, h=0.030043, k=0.061064, l=0.049754, LM=0.000000
Cycle   2 - Res:     0.374059, da=0.364704, sx=0.005425, sy=0.008390, h=0.029478, k=0.060768, l=0.047427, LM=0.000000
L.-M. par. = 0.00010
Cycle   3 - Res:     0.376792, da=0.367511, sx=0.005424, sy=0.008389, h=0.029485, k=0.060762, l=0.047403, LM=0.000100
Cycle   4 - Res:     0.376718, da=0.367434, sx=0.005424, sy=0.008389, h=0.029485, k=0.060762, l=0.047404, LM=0.000010
Cycle   5 - Res:     0.376734, da=0.367451, sx=0.005424, sy=0.008389, h=0.029485, k=0.060762, l=0.047404, LM=0.000001
Cycle   6 - Res:     0.376732, da=0.367449, sx=0.005424, sy=0.008389, h=0.029485, k=0.060762, l=0.047404, LM=0.000000
Cycle   7 - Res:     0.376733, da=0.367449, sx=0.005424, sy=0.008389, h=0.029485, k=0.060762, l=0.047404, LM=0.000000
Cycle   8 - Res:     0.376733, da=0.367449, sx=0.005424, sy=0.008389, h=0.029485, k=0.060762, l=0.047404, LM=0.000000
Model change (all parameters):
Omega Offset        0.000000      0.000000               0               0  0
Kappa Offset        0.000000      0.000000               0               0  0
Phi Offset          0.000000      0.000000               0               0  0
Alpha Value        50.000000     50.000000               0               0  0
Beta Value          0.000000      0.000000               0               0  0
Theta Offset        0.000000      0.000000               0               0  0
Det. D. Scale     647.000000    647.000000               0               0  0
Det. Offset X     387.500000    387.009976       -0.490024      0.00679569  1
Det. Offset Y     192.500000    192.871684        0.371684      0.00678477  1
Det. Rot. X         3.900000      2.699826        -1.20017       0.0105337  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     141.340938    140.458601       -0.882336       0.0149855  1
Cryst. Rot. Y     -30.923786    -29.769668         1.15412       0.0126281  1
Cryst. Rot. Z     -69.104951    -69.280320       -0.175369      0.00884362  1
Rec. latt. a*       0.444530      0.444055    -0.000474521     5.87049e-05  1
Rec. latt. b*       0.402826      0.402726    -0.000100158     8.42782e-05  1
Rec. latt. c*       0.434824      0.432438     -0.00238564     0.000105731  1
Rec. latt. al*    102.338632    101.898783        -0.43985       0.0183623  1
Rec. latt. be*    113.208304    113.541126        0.332822       0.0166448  1
Rec. latt. ga*     92.676790     92.597404       -0.079386       0.0141811  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:
       0.003391    0.006007   -0.009994   (  0.000106    0.000152    0.000206 )
       0.009037   -0.006115   -0.003463   (  0.000104    0.000149    0.000201 )
      -0.005526   -0.005351   -0.002929   (  0.000079    0.000114    0.000154 )
   M - matrix:
       0.000124   -0.000005   -0.000049   (  0.000002    0.000002    0.000002 )
      -0.000005    0.000102   -0.000023   (  0.000002    0.000003    0.000003 )
      -0.000049   -0.000023    0.000120   (  0.000002    0.000003    0.000004 )
UB fit with 96 obs out of 1201 (total:1201,skipped:0) (7.99%)
    unit cell:
       2.49(3)  2.57(4)  2.58(4)       
      76(1)    65(1)    82(1)    
      V = 14.5(4) 
   UB - matrix:
       0.003371    0.006003   -0.010073   (  0.000120    0.000172    0.000232 )
       0.009028   -0.006117   -0.003500   (  0.000106    0.000152    0.000205 )
      -0.005522   -0.005350   -0.002910   (  0.000083    0.000119    0.000162 )
   M - matrix:
       0.000123   -0.000005   -0.000049   (  0.000002    0.000002    0.000003 )
      -0.000005    0.000102   -0.000023   (  0.000002    0.000003    0.000003 )
      -0.000049   -0.000023    0.000122   (  0.000003    0.000003    0.000005 )
UB fit with 96 obs out of 1201 (total:1201,skipped:0) (7.99%)
    unit cell:
       2.50(4)  2.57(4)  2.56(4)       
      75(1)    65(2)    81(1)    
      V = 14.4(4) 
   UB - matrix:
       0.003414    0.006067   -0.009928   (  0.000085    0.000121    0.000165 )
       0.008942   -0.006220   -0.003456   (  0.000103    0.000148    0.000202 )
      -0.005734   -0.005170   -0.002932   (  0.000076    0.000109    0.000148 )
   M - matrix:
       0.000124   -0.000005   -0.000048   (  0.000002    0.000002    0.000002 )
      -0.000005    0.000102   -0.000024   (  0.000002    0.000003    0.000002 )
      -0.000048   -0.000024    0.000119   (  0.000002    0.000002    0.000004 )
UB fit with 90 obs out of 1201 (total:1201,skipped:0) (7.49%)
    unit cell:
       2.47(3)  2.57(4)  2.59(4)       
      75(1)    66(1)    82(1)    
      V = 14.5(3) 
Cycle   1 - Res:     0.272167, da=0.258581, sx=0.005560, sy=0.008543, h=0.030043, k=0.061064, l=0.049754, LM=0.000000
Cycle   2 - Res:     0.374059, da=0.364704, sx=0.005425, sy=0.008390, h=0.029478, k=0.060768, l=0.047427, LM=0.000000
L.-M. par. = 0.00010
Cycle   3 - Res:     0.376792, da=0.367511, sx=0.005424, sy=0.008389, h=0.029485, k=0.060762, l=0.047403, LM=0.000100
Cycle   4 - Res:     0.376718, da=0.367434, sx=0.005424, sy=0.008389, h=0.029485, k=0.060762, l=0.047404, LM=0.000010
Cycle   5 - Res:     0.376734, da=0.367451, sx=0.005424, sy=0.008389, h=0.029485, k=0.060762, l=0.047404, LM=0.000001
Cycle   6 - Res:     0.376732, da=0.367449, sx=0.005424, sy=0.008389, h=0.029485, k=0.060762, l=0.047404, LM=0.000000
Cycle   7 - Res:     0.376733, da=0.367449, sx=0.005424, sy=0.008389, h=0.029485, k=0.060762, l=0.047404, LM=0.000000
Cycle   8 - Res:     0.376733, da=0.367449, sx=0.005424, sy=0.008389, h=0.029485, k=0.060762, l=0.047404, LM=0.000000
Model change (all parameters):
Omega Offset        0.000000      0.000000               0               0  0
Kappa Offset        0.000000      0.000000               0               0  0
Phi Offset          0.000000      0.000000               0               0  0
Alpha Value        50.000000     50.000000               0               0  0
Beta Value          0.000000      0.000000               0               0  0
Theta Offset        0.000000      0.000000               0               0  0
Det. D. Scale     647.000000    647.000000               0               0  0
Det. Offset X     387.500000    387.009976       -0.490024      0.00679569  1
Det. Offset Y     192.500000    192.871684        0.371684      0.00678477  1
Det. Rot. X         3.900000      2.699826        -1.20017       0.0105337  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     141.340938    140.458601       -0.882336       0.0149855  1
Cryst. Rot. Y     -30.923786    -29.769668         1.15412       0.0126281  1
Cryst. Rot. Z     -69.104951    -69.280320       -0.175369      0.00884362  1
Rec. latt. a*       0.444530      0.444055    -0.000474521     5.87049e-05  1
Rec. latt. b*       0.402826      0.402726    -0.000100158     8.42782e-05  1
Rec. latt. c*       0.434824      0.432438     -0.00238564     0.000105731  1
Rec. latt. al*    102.338632    101.898783        -0.43985       0.0183623  1
Rec. latt. be*    113.208304    113.541126        0.332822       0.0166448  1
Rec. latt. ga*     92.676790     92.597404       -0.079386       0.0141811  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:
       0.003391    0.006007   -0.009994   (  0.000106    0.000152    0.000206 )
       0.009037   -0.006115   -0.003463   (  0.000104    0.000149    0.000201 )
      -0.005526   -0.005351   -0.002929   (  0.000079    0.000114    0.000154 )
   M - matrix:
       0.000124   -0.000005   -0.000049   (  0.000002    0.000002    0.000002 )
      -0.000005    0.000102   -0.000023   (  0.000002    0.000003    0.000003 )
      -0.000049   -0.000023    0.000120   (  0.000002    0.000003    0.000004 )
UB fit with 96 obs out of 1201 (total:1201,skipped:0) (7.99%)
    unit cell:
       2.49(3)  2.57(4)  2.58(4)       
      76(1)    65(1)    82(1)    
      V = 14.5(4) 
   UB - matrix:
       0.003371    0.006003   -0.010073   (  0.000120    0.000172    0.000232 )
       0.009028   -0.006117   -0.003500   (  0.000106    0.000152    0.000205 )
      -0.005522   -0.005350   -0.002910   (  0.000083    0.000119    0.000162 )
   M - matrix:
       0.000123   -0.000005   -0.000049   (  0.000002    0.000002    0.000003 )
      -0.000005    0.000102   -0.000023   (  0.000002    0.000003    0.000003 )
      -0.000049   -0.000023    0.000122   (  0.000003    0.000003    0.000005 )
UB fit with 96 obs out of 1201 (total:1201,skipped:0) (7.99%)
    unit cell:
       2.50(4)  2.57(4)  2.56(4)       
      75(1)    65(2)    81(1)    
      V = 14.4(4) 
   UB - matrix:
       0.003414    0.006067   -0.009928   (  0.000085    0.000121    0.000165 )
       0.008942   -0.006220   -0.003456   (  0.000103    0.000148    0.000202 )
      -0.005734   -0.005170   -0.002932   (  0.000076    0.000109    0.000148 )
   M - matrix:
       0.000124   -0.000005   -0.000048   (  0.000002    0.000002    0.000002 )
      -0.000005    0.000102   -0.000024   (  0.000002    0.000003    0.000002 )
      -0.000048   -0.000024    0.000119   (  0.000002    0.000002    0.000004 )
UB fit with 90 obs out of 1201 (total:1201,skipped:0) (7.49%)
    unit cell:
       2.47(3)  2.57(4)  2.59(4)       
      75(1)    66(1)    82(1)    
      V = 14.5(3) 
Cycle   1 - Res:     0.272167, da=0.258581, sx=0.005560, sy=0.008543, h=0.030043, k=0.061064, l=0.049754, LM=0.000000
Cycle   2 - Res:     0.269340, da=0.255820, sx=0.005506, sy=0.008450, h=0.029146, k=0.061167, l=0.049062, LM=0.000000
Cycle   3 - Res:     0.269548, da=0.256041, sx=0.005506, sy=0.008450, h=0.029146, k=0.061167, l=0.049058, LM=0.000000
Cycle   4 - Res:     0.269525, da=0.256016, sx=0.005506, sy=0.008450, h=0.029146, k=0.061167, l=0.049058, LM=0.000000
Cycle   5 - Res:     0.269528, da=0.256019, sx=0.005506, sy=0.008450, h=0.029146, k=0.061167, l=0.049058, LM=0.000000
Cycle   6 - Res:     0.269527, da=0.256019, sx=0.005506, sy=0.008450, h=0.029146, k=0.061167, l=0.049058, LM=0.000000
Cycle   7 - Res:     0.269527, da=0.256019, sx=0.005506, sy=0.008450, h=0.029146, k=0.061167, l=0.049058, LM=0.000000
Cycle   8 - Res:     0.269527, da=0.256019, sx=0.005506, sy=0.008450, h=0.029146, k=0.061167, l=0.049058, LM=0.000000
Model change (all parameters):
Omega Offset        0.000000      0.000000               0               0  0
Kappa Offset        0.000000      0.000000               0               0  0
Phi Offset          0.000000      0.000000               0               0  0
Alpha Value        50.000000     50.000000               0               0  0
Beta Value          0.000000      0.000000               0               0  0
Theta Offset        0.000000      0.000000               0               0  0
Det. D. Scale     647.000000    647.000000               0               0  0
Det. Offset X     387.500000    387.040746       -0.459254      0.00482713  1
Det. Offset Y     192.500000    192.880409        0.380409      0.00482294  1
Det. Rot. X         3.900000      3.900000               0               0  0
Det. Rot. Y         0.000000      0.000000               0               0  0
Det. Rot. Z         0.000000      0.000000               0               0  0
Det. Pixel D        1.000000      1.000000               0               0  0
Det. Pixel X        1.000000      1.000000               0               0  0
Det. Pixel Y        1.000000      1.000000               0               0  0
Det. Alpha         90.000000     90.000000               0               0  0
Det. Beta          90.000000     90.000000               0               0  0
Det. Gamma         90.000000     90.000000               0               0  0
Beam. Rot. Y        0.000000      0.000000               0               0  0
Beam. Rot. Z        0.000000      0.000000               0               0  0
Cryst. Rot. X     141.340938    141.260415      -0.0805232      0.00945218  1
Cryst. Rot. Y     -30.923786    -30.920768      0.00301834       0.0053734  1
Cryst. Rot. Z     -69.104951    -69.104746      0.00020519      0.00626131  1
Rec. latt. a*       0.444530      0.444393    -0.000136739     4.16777e-05  1
Rec. latt. b*       0.402826      0.402631    -0.000194381     5.99102e-05  1
Rec. latt. c*       0.434824      0.434228    -0.000595845      7.4045e-05  1
Rec. latt. al*    102.338632    102.266005      -0.0726275       0.0127878  1
Rec. latt. be*    113.208304    113.286200       0.0778954       0.0116743  1
Rec. latt. ga*     92.676790     92.623505      -0.0532855       0.0100811  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:
       0.003413    0.006057   -0.009913   (  0.000083    0.000119    0.000162 )
       0.008940   -0.006212   -0.003463   (  0.000102    0.000146    0.000199 )
      -0.005732   -0.005182   -0.002920   (  0.000078    0.000112    0.000153 )
   M - matrix:
       0.000124   -0.000005   -0.000048   (  0.000002    0.000002    0.000002 )
      -0.000005    0.000102   -0.000023   (  0.000002    0.000003    0.000002 )
      -0.000048   -0.000023    0.000119   (  0.000002    0.000002    0.000004 )
UB fit with 90 obs out of 1201 (total:1201,skipped:0) (7.49%)
    unit cell:
       2.48(3)  2.57(4)  2.59(4)       
      75(1)    65(1)    82(1)    
      V = 14.5(3) 
   UB - matrix:
       0.003413    0.006057   -0.009913   (  0.000083    0.000119    0.000162 )
       0.008940   -0.006212   -0.003463   (  0.000102    0.000146    0.000199 )
      -0.005732   -0.005182   -0.002920   (  0.000078    0.000112    0.000153 )
   M - matrix:
       0.000124   -0.000005   -0.000048   (  0.000002    0.000002    0.000002 )
      -0.000005    0.000102   -0.000023   (  0.000002    0.000003    0.000002 )
      -0.000048   -0.000023    0.000119   (  0.000002    0.000002    0.000004 )
UB fit with 90 obs out of 1201 (total:1201,skipped:0) (7.49%)
    unit cell:
       2.48(3)  2.57(4)  2.59(4)       
      75(1)    65(1)    82(1)    
      V = 14.5(3) 
WD P/CAL INFO: D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7300\exp_7300_cracker.par written
 
Instrument model: dd: 647.00, x0: 387.04, y0: 192.88, 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_7300\exp_7300.CAP_shape' to 'D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7300\bup\exp_7300_Thu-Sep-19-13-05-44-2024.CAP_shape')
Writing tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7300\exp_7300_peakhunt"
1088 peak differences on 447 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 1726743947!
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 49(sub) 153(all), aP(31, 0)    2.09    5.55    7.94  89.44  85.11  82.90 pr:     91.09, r:      91.09
UM TTTSOLUTION  2:   2 48(sub) 145(all), aP(31, 0)    5.98    6.24    6.51  62.72  67.60  75.81 pr:    199.04, r:     199.04
Peak table: 500(sub) 1201(all)
Best cell:    49 indexed, Niggli aP(31, 0):     2.09     5.55     7.94    89.44    85.11    82.90 prim:     91.09, red:      91.09
UM TTTSOLUTION  1:   3 61(sub) 161(all), aP(44, 0)    5.08    6.19    7.71  96.98 101.53 102.97 pr:    228.12, r:     228.12
UM TTTSOLUTION  2:   4 49(sub) 153(all), aP(31, 0)    2.09    5.55    7.94  89.44  85.11  82.90 pr:     91.09, r:      91.09
UM TTTSOLUTION  3:   5 48(sub) 145(all), aP(31, 0)    5.98    6.24    6.51  62.72  67.60  75.81 pr:    199.04, r:     199.04
Peak table: 500(sub) 1201(all)
Best cell:    61 indexed, Niggli aP(44, 0):     5.08     6.19     7.71    96.98   101.53   102.97 prim:    228.12, red:     228.12
UM TTTSOLUTION  1:   6 108(sub) 303(all), mC(27, 2)   20.05    8.04   19.68  90.00 111.43  89.35 pr:   1476.46, r:    2952.91
Peak table: 500(sub) 1201(all)
Best cell:   108 indexed, Niggli mC(27, 2):    20.05     8.04    19.68    90.00   111.43    89.35 prim:   1476.46, red:    2952.91
UM TTTSOLUTION  1:   7 108(sub) 303(all), mC(27, 2)   20.05    8.04   19.68  90.00 111.43  89.35 pr:   1476.46, r:    2952.91
Peak table: 500(sub) 1201(all)
Best cell:   108 indexed, Niggli mC(27, 2):    20.05     8.04    19.68    90.00   111.43    89.35 prim:   1476.46, red:    2952.91
UM TTTSOLUTION  1:   8 108(sub) 303(all), mC(27, 2)   20.05    8.04   19.68  90.00 111.43  89.35 pr:   1476.46, r:    2952.91
Peak table: 500(sub) 1201(all)
Best cell:   108 indexed, Niggli mC(27, 2):    20.05     8.04    19.68    90.00   111.43    89.35 prim:   1476.46, red:    2952.91
UM TTTSOLUTION  1:   9 108(sub) 303(all), mC(27, 2)   20.05    8.04   19.68  90.00 111.43  89.35 pr:   1476.46, r:    2952.91
Peak table: 500(sub) 1201(all)
Best cell:   108 indexed, Niggli mC(27, 2):    20.05     8.04    19.68    90.00   111.43    89.35 prim:   1476.46, red:    2952.91
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  10 108(sub) 303(all), mC(27, 2)   20.05    8.04   19.68  90.00 111.43  89.35 pr:   1476.46, r:    2952.91
Peak table: 500(sub) 1201(all)
Best cell:   108 indexed, Niggli mC(27, 2):    20.05     8.04    19.68    90.00   111.43    89.35 prim:   1476.46, red:    2952.91
UM TTTSOLUTION  1:  11 108(sub) 303(all), mC(27, 2)   20.05    8.04   19.68  90.00 111.43  89.35 pr:   1476.46, r:    2952.91
Peak table: 500(sub) 1201(all)
Best cell:   108 indexed, Niggli mC(27, 2):    20.05     8.04    19.68    90.00   111.43    89.35 prim:   1476.46, red:    2952.91
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  12 108(sub) 303(all), mC(27, 2)   20.05    8.04   19.68  90.00 111.43  89.35 pr:   1476.46, r:    2952.91
Peak table: 500(sub) 1201(all)
Best cell:   108 indexed, Niggli mC(27, 2):    20.05     8.04    19.68    90.00   111.43    89.35 prim:   1476.46, red:    2952.91
UM TTTSOLUTION  1:  13 108(sub) 303(all), mC(27, 2)   20.05    8.04   19.68  90.00 111.43  89.35 pr:   1476.46, r:    2952.91
Peak table: 500(sub) 1201(all)
Best cell:   108 indexed, Niggli mC(27, 2):    20.05     8.04    19.68    90.00   111.43    89.35 prim:   1476.46, red:    2952.91
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  14 108(sub) 303(all), mC(27, 2)   20.05    8.04   19.68  90.00 111.43  89.35 pr:   1476.46, r:    2952.91
Peak table: 500(sub) 1201(all)
Best cell:   108 indexed, Niggli mC(27, 2):    20.05     8.04    19.68    90.00   111.43    89.35 prim:   1476.46, red:    2952.91
UM TTTSOLUTION  1:  15 108(sub) 303(all), mC(27, 2)   20.05    8.04   19.68  90.00 111.43  89.35 pr:   1476.46, r:    2952.91
Peak table: 500(sub) 1201(all)
Best cell:   108 indexed, Niggli mC(27, 2):    20.05     8.04    19.68    90.00   111.43    89.35 prim:   1476.46, red:    2952.91
Make subset: 0.00021
Make T-vectors: 0.06205
Make unit cell: 0.08861
UM TTT INFO: Volume check
Primitive unit cell refinement volume check
   UB - matrix:
       0.003359   -0.000954   -0.000180   (  0.000013    0.000008    0.000006 )
       0.000085    0.000846   -0.001345   (  0.000007    0.000005    0.000003 )
       0.000198    0.002158    0.000213   (  0.000008    0.000005    0.000004 )
   M - matrix:
       0.000011   -0.000003   -0.000001   (  0.000000    0.000000    0.000000 )
      -0.000003    0.000006   -0.000001   (  0.000000    0.000000    0.000000 )
      -0.000001   -0.000001    0.000002   (  0.000000    0.000000    0.000000 )
    unit cell:
       8.05(3) 10.80(3) 18.89(5)       
      78.1(2)  78.1(3)  69.5(3)  
      V = 1489(8) 
   UB - matrix:
       0.003353   -0.000941   -0.000181   (  0.000013    0.000008    0.000006 )
       0.000091    0.000842   -0.001345   (  0.000007    0.000005    0.000003 )
       0.000206    0.002151    0.000217   (  0.000008    0.000005    0.000004 )
   M - matrix:
       0.000011   -0.000003   -0.000001   (  0.000000    0.000000    0.000000 )
      -0.000003    0.000006   -0.000000   (  0.000000    0.000000    0.000000 )
      -0.000001   -0.000000    0.000002   (  0.000000    0.000000    0.000000 )
    unit cell:
       8.04(3) 10.83(3) 18.86(5)       
      78.3(2)  78.1(3)  69.9(3)  
      V = 1494(8) 
   UB - matrix:
       0.003351   -0.000936   -0.000182   (  0.000014    0.000009    0.000007 )
       0.000100    0.000835   -0.001343   (  0.000007    0.000005    0.000003 )
       0.000207    0.002147    0.000218   (  0.000008    0.000005    0.000004 )
   M - matrix:
       0.000011   -0.000003   -0.000001   (  0.000000    0.000000    0.000000 )
      -0.000003    0.000006   -0.000000   (  0.000000    0.000000    0.000000 )
      -0.000001   -0.000000    0.000002   (  0.000000    0.000000    0.000000 )
    unit cell:
       8.04(3) 10.85(3) 18.89(5)       
      78.4(2)  78.0(3)  70.1(3)  
      V = 1500(8) 
UM TTT INFO: No smaller volume found
Primitive unit cell refinement
UB fit with 305 obs out of 1201 (total:1201,skipped:0) (25.40%)
   UB - matrix:
       0.003377   -0.000983   -0.000170   (  0.000004    0.000002    0.000001 )
       0.000089    0.000838   -0.001347   (  0.000002    0.000001    0.000000 )
       0.000173    0.002154    0.000202   (  0.000002    0.000001    0.000001 )
   M - matrix:
       0.000011   -0.000003   -0.000001   (  0.000000    0.000000    0.000000 )
      -0.000003    0.000006   -0.000001   (  0.000000    0.000000    0.000000 )
      -0.000001   -0.000001    0.000002   (  0.000000    0.000000    0.000000 )
    unit cell:
       8.061(8) 10.874(7) 18.925(7)       
      77.55(4)  77.97(5)  68.42(7)  
      V = 1491(2) 
   No constraint
   UB - matrix:
      -0.000576   -0.002800   -0.000170   (  0.000001    0.000003    0.000001 )
      -0.000255    0.000163   -0.001347   (  0.000000    0.000002    0.000000 )
       0.001179   -0.001350    0.000202   (  0.000000    0.000002    0.000001 )
   M - matrix:
       0.000002   -0.000000    0.000001   (  0.000000    0.000000    0.000000 )
      -0.000000    0.000010   -0.000000   (  0.000000    0.000000    0.000000 )
       0.000001   -0.000000    0.000002   (  0.000000    0.000000    0.000000 )
   Constraint
   UB - matrix:
      -0.000576   -0.002800   -0.000170   (  0.000001    0.000003    0.000001 )
      -0.000255    0.000163   -0.001347   (  0.000000    0.000002    0.000000 )
       0.001179   -0.001350    0.000202   (  0.000000    0.000002    0.000001 )
   M - matrix:
       0.000002    0.000000    0.000001   (  0.000000    0.000000    0.000000 )
       0.000000    0.000010    0.000000   (  0.000000    0.000000    0.000000 )
       0.000001    0.000000    0.000002   (  0.000000    0.000000    0.000000 )
UB fit with 304 obs out of 1201 (total:1201,skipped:0) (25.31%)
    unit cell:
      20.212(10)   8.064(6) 19.692(7)       
      89.88(4)   111.77(4)  89.79(5)  
      V = 2981(3) 
    unit cell:
      20.191(6)   8.056(6) 19.709(7)       
      90.0      111.61(3)  90.0      
      V = 2981(3) 
um TTT end at 0.318153 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 1726743950!
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) 1201(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 500(sub) 1201(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
UM TTTSOLUTION  1:   1 31(sub) 137(all), aP(31, 0)    2.18    3.99    4.05  64.75  77.01  76.30 pr:     30.72, r:      30.72
UM TTTSOLUTION  2:   2 24(sub) 136(all), aP(44, 0)    2.32    4.02    4.13 105.46 100.86 105.06 pr:     34.37, r:      34.37
Peak table: 500(sub) 1201(all)
Best cell:    31 indexed, Niggli aP(31, 0):     2.18     3.99     4.05    64.75    77.01    76.30 prim:     30.72, red:      30.72
UM TTTSOLUTION  1:   3 31(sub) 137(all), aP(31, 0)    2.18    3.99    4.05  64.75  77.01  76.30 pr:     30.72, r:      30.72
UM TTTSOLUTION  2:   4 24(sub) 136(all), aP(44, 0)    2.32    4.02    4.13 105.46 100.86 105.06 pr:     34.37, r:      34.37
Peak table: 500(sub) 1201(all)
Best cell:    31 indexed, Niggli aP(31, 0):     2.18     3.99     4.05    64.75    77.01    76.30 prim:     30.72, red:      30.72
UM TTTSOLUTION  1:   5 31(sub) 137(all), aP(31, 0)    2.18    3.99    4.05  64.75  77.01  76.30 pr:     30.72, r:      30.72
UM TTTSOLUTION  2:   6 24(sub) 136(all), aP(44, 0)    2.32    4.02    4.13 105.46 100.86 105.06 pr:     34.37, r:      34.37
Peak table: 500(sub) 1201(all)
Best cell:    31 indexed, Niggli aP(31, 0):     2.18     3.99     4.05    64.75    77.01    76.30 prim:     30.72, red:      30.72
UM TTTSOLUTION  1:   7 31(sub) 137(all), aP(31, 0)    2.18    3.99    4.05  64.75  77.01  76.30 pr:     30.72, r:      30.72
UM TTTSOLUTION  2:   8 24(sub) 136(all), aP(44, 0)    2.32    4.02    4.13 105.46 100.86 105.06 pr:     34.37, r:      34.37
Peak table: 500(sub) 1201(all)
Best cell:    31 indexed, Niggli aP(31, 0):     2.18     3.99     4.05    64.75    77.01    76.30 prim:     30.72, red:      30.72
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:   9 31(sub) 137(all), aP(31, 0)    2.18    3.99    4.05  64.75  77.01  76.30 pr:     30.72, r:      30.72
UM TTTSOLUTION  2:  10 24(sub) 136(all), aP(44, 0)    2.32    4.02    4.13 105.46 100.86 105.06 pr:     34.37, r:      34.37
Peak table: 500(sub) 1201(all)
Best cell:    31 indexed, Niggli aP(31, 0):     2.18     3.99     4.05    64.75    77.01    76.30 prim:     30.72, red:      30.72
UM TTTSOLUTION  1:  11 31(sub) 137(all), aP(31, 0)    2.18    3.99    4.05  64.75  77.01  76.30 pr:     30.72, r:      30.72
UM TTTSOLUTION  2:  12 24(sub) 136(all), aP(44, 0)    2.32    4.02    4.13 105.46 100.86 105.06 pr:     34.37, r:      34.37
Peak table: 500(sub) 1201(all)
Best cell:    31 indexed, Niggli aP(31, 0):     2.18     3.99     4.05    64.75    77.01    76.30 prim:     30.72, red:      30.72
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  13 31(sub) 137(all), aP(31, 0)    2.18    3.99    4.05  64.75  77.01  76.30 pr:     30.72, r:      30.72
UM TTTSOLUTION  2:  14 24(sub) 136(all), aP(44, 0)    2.32    4.02    4.13 105.46 100.86 105.06 pr:     34.37, r:      34.37
Peak table: 500(sub) 1201(all)
Best cell:    31 indexed, Niggli aP(31, 0):     2.18     3.99     4.05    64.75    77.01    76.30 prim:     30.72, red:      30.72
UM TTTSOLUTION  1:  15 31(sub) 137(all), aP(31, 0)    2.18    3.99    4.05  64.75  77.01  76.30 pr:     30.72, r:      30.72
UM TTTSOLUTION  2:  16 24(sub) 136(all), aP(44, 0)    2.32    4.02    4.13 105.46 100.86 105.06 pr:     34.37, r:      34.37
Peak table: 500(sub) 1201(all)
Best cell:    31 indexed, Niggli aP(31, 0):     2.18     3.99     4.05    64.75    77.01    76.30 prim:     30.72, red:      30.72
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  17 31(sub) 137(all), aP(31, 0)    2.18    3.99    4.05  64.75  77.01  76.30 pr:     30.72, r:      30.72
UM TTTSOLUTION  2:  18 24(sub) 136(all), aP(44, 0)    2.32    4.02    4.13 105.46 100.86 105.06 pr:     34.37, r:      34.37
Peak table: 500(sub) 1201(all)
Best cell:    31 indexed, Niggli aP(31, 0):     2.18     3.99     4.05    64.75    77.01    76.30 prim:     30.72, red:      30.72
UM TTTSOLUTION  1:  19 31(sub) 137(all), aP(31, 0)    2.18    3.99    4.05  64.75  77.01  76.30 pr:     30.72, r:      30.72
UM TTTSOLUTION  2:  20 24(sub) 136(all), aP(44, 0)    2.32    4.02    4.13 105.46 100.86 105.06 pr:     34.37, r:      34.37
Peak table: 500(sub) 1201(all)
Best cell:    31 indexed, Niggli aP(31, 0):     2.18     3.99     4.05    64.75    77.01    76.30 prim:     30.72, red:      30.72
Make subset: 0.00020
Make T-vectors: 0.11410
Make unit cell: 0.06490
UM TTT INFO: Volume check
Primitive unit cell refinement volume check
   UB - matrix:
       0.009926   -0.000443   -0.003384   (  0.000055    0.000037    0.000742 )
       0.006364   -0.000207    0.005227   (  0.000042    0.000029    0.000565 )
       0.001135   -0.006965    0.003879   (  0.000036    0.000025    0.000488 )
   M - matrix:
       0.000140   -0.000014    0.000004   (  0.000001    0.000000    0.000008 )
      -0.000014    0.000049   -0.000027   (  0.000000    0.000000    0.000003 )
       0.000004   -0.000027    0.000054   (  0.000008    0.000003    0.000009 )
    unit cell:
       2.15(15)  4.26(15)  4.0(3)       
      59(6)     87(6)     81(4)   
      V = 31(3) 
   UB - matrix:
       0.009857   -0.000442   -0.002193   (  0.000052    0.000035    0.000728 )
       0.006305   -0.000199    0.005929   (  0.000042    0.000029    0.000592 )
       0.001061   -0.006940    0.004319   (  0.000043    0.000029    0.000604 )
   M - matrix:
       0.000138   -0.000013    0.000020   (  0.000001    0.000000    0.000008 )
      -0.000013    0.000048   -0.000030   (  0.000000    0.000000    0.000004 )
       0.000020   -0.000030    0.000059   (  0.000008    0.000004    0.000009 )
    unit cell:
       2.19(15)  4.38(19)  4.0(3)       
      56(7)     100(6)     88(4)   
      V = 32(3) 
   UB - matrix:
       0.009814   -0.000435   -0.000642   (  0.000043    0.000029    0.000604 )
       0.006250   -0.000196    0.006807   (  0.000043    0.000029    0.000597 )
       0.000961   -0.006921    0.004586   (  0.000045    0.000030    0.000631 )
   M - matrix:
       0.000136   -0.000012    0.000041   (  0.000001    0.000000    0.000007 )
      -0.000012    0.000048   -0.000033   (  0.000000    0.000000    0.000004 )
       0.000041   -0.000033    0.000068   (  0.000007    0.000004    0.000010 )
    unit cell:
       2.39(13)   4.5(2)  4.1(3)       
      55(7)     115(6)   97(4)   
      V = 32(3) 
UM TTT INFO: No smaller volume found
Primitive unit cell refinement
UB fit with 139 obs out of 1201 (total:1201,skipped:0) (11.57%)
   UB - matrix:
       0.010013   -0.000357   -0.004406   (  0.000043    0.000029    0.000604 )
       0.006407   -0.000266    0.004561   (  0.000043    0.000029    0.000597 )
       0.001163   -0.007024    0.002789   (  0.000045    0.000030    0.000631 )
   M - matrix:
       0.000153   -0.000011   -0.000019   (  0.000003    0.000001    0.000002 )
      -0.000011    0.000052   -0.000021   (  0.000001    0.000000    0.000001 )
      -0.000019   -0.000021    0.000052   (  0.000002    0.000001    0.000002 )
    unit cell:
       2.13(3)  3.92(3)  3.99(7)       
      64(1)    73(1)    77(1)    
      V = 28.4(6) 
   UB - matrix:
       0.010554   -0.000201   -0.004802   (  0.000107    0.000022    0.000084 )
       0.006383   -0.000208    0.004493   (  0.000155    0.000033    0.000122 )
       0.001006   -0.007182    0.002917   (  0.000150    0.000032    0.000119 )
   M - matrix:
       0.000153   -0.000011   -0.000019   (  0.000003    0.000001    0.000002 )
      -0.000011    0.000052   -0.000021   (  0.000001    0.000000    0.000001 )
      -0.000019   -0.000021    0.000052   (  0.000002    0.000001    0.000002 )
UB fit with 137 obs out of 1201 (total:1201,skipped:0) (11.41%)
    unit cell:
       2.13(3)  3.92(3)  3.99(7)       
      64(1)    73(1)    77(1)    
      V = 28.4(6) 
um TTT end at 0.317524 seconds
No results found in CSD
PT EWALDPRO COMMAND: um ttt
um ttt
UM TTT - Duisenberg-like algorithm lattice finding - Rigaku Oxford Diffraction 2004-2024 (version: 1.6)

UM TTT INFO: random number seed 1726743952!
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) 1201(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 500(sub) 1201(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
UM TTTSOLUTION  1:   1 23(sub) 95(all), aP(31, 0)    4.33    6.35    9.72  72.64  82.56  77.46 pr:    248.31, r:     248.31
Peak table: 500(sub) 1201(all)
Best cell:    23 indexed, Niggli aP(31, 0):     4.33     6.35     9.72    72.64    82.56    77.46 prim:    248.31, red:     248.31
UM TTTSOLUTION  1:   2 25(sub) 68(all), aP(44, 0)    3.42    6.27   20.06  94.96  93.76  97.32 pr:    423.72, r:     423.72
UM TTTSOLUTION  2:   3 34(sub) 69(all), mC(27, 2)   12.56    3.77   20.47  90.28 103.30  89.58 pr:    471.16, r:     942.33
Peak table: 500(sub) 1201(all)
Best cell:    25 indexed, Niggli aP(44, 0):     3.42     6.27    20.06    94.96    93.76    97.32 prim:    423.72, red:     423.72
UM TTTSOLUTION  1:   4 37(sub) 148(all), aP(44, 0)    4.10    6.25   19.53  95.18  91.84 105.21 pr:    480.40, r:     480.40
UM TTTSOLUTION  2:   5 27(sub) 76(all), mC(30, 2)    6.69   42.38    3.98  89.08 107.06  89.97 pr:    539.87, r:    1079.75
UM TTTSOLUTION  3:   6 34(sub) 69(all), mC(27, 2)   12.56    3.77   20.47  90.28 103.30  89.58 pr:    471.16, r:     942.33
Peak table: 500(sub) 1201(all)
Best cell:    37 indexed, Niggli aP(44, 0):     4.10     6.25    19.53    95.18    91.84   105.21 prim:    480.40, red:     480.40
UM TTTSOLUTION  1:   7 37(sub) 148(all), aP(44, 0)    4.10    6.25   19.53  95.18  91.84 105.21 pr:    480.40, r:     480.40
UM TTTSOLUTION  2:   8 30(sub) 138(all), aP(31, 0)    4.71    6.29   21.07  85.58  88.12  81.90 pr:    615.69, r:     615.69
UM TTTSOLUTION  3:   9 27(sub) 76(all), mC(30, 2)    6.69   42.38    3.98  89.08 107.06  89.97 pr:    539.87, r:    1079.75
UM TTTSOLUTION  4:  10 34(sub) 69(all), mC(27, 2)   12.56    3.77   20.47  90.28 103.30  89.58 pr:    471.16, r:     942.33
Peak table: 500(sub) 1201(all)
Best cell:    37 indexed, Niggli aP(44, 0):     4.10     6.25    19.53    95.18    91.84   105.21 prim:    480.40, red:     480.40
UM TTTSOLUTION  1:  11 52(sub) 165(all), aP(44, 0)    4.10    6.24    7.38 102.66  91.78 104.22 pr:    177.67, r:     177.67
UM TTTSOLUTION  2:  12 55(sub) 172(all), aP(44, 0)    4.10    7.36   15.45  93.35  94.23  91.49 pr:    463.39, r:     463.39
Peak table: 500(sub) 1201(all)
Best cell:    52 indexed, Niggli aP(44, 0):     4.10     6.24     7.38   102.66    91.78   104.22 prim:    177.67, red:     177.67
UM TTTSOLUTION  1:  13 52(sub) 165(all), aP(44, 0)    4.10    6.24    7.38 102.66  91.78 104.22 pr:    177.67, r:     177.67
UM TTTSOLUTION  2:  14 55(sub) 172(all), aP(44, 0)    4.10    7.36   15.45  93.35  94.23  91.49 pr:    463.39, r:     463.39
Peak table: 500(sub) 1201(all)
Best cell:    52 indexed, Niggli aP(44, 0):     4.10     6.24     7.38   102.66    91.78   104.22 prim:    177.67, red:     177.67
UM TTTSOLUTION  1:  15 52(sub) 165(all), aP(44, 0)    4.10    6.24    7.38 102.66  91.78 104.22 pr:    177.67, r:     177.67
UM TTTSOLUTION  2:  16 55(sub) 172(all), aP(44, 0)    4.10    7.36   15.45  93.35  94.23  91.49 pr:    463.39, r:     463.39
Peak table: 500(sub) 1201(all)
Best cell:    52 indexed, Niggli aP(44, 0):     4.10     6.24     7.38   102.66    91.78   104.22 prim:    177.67, red:     177.67
UM TTTSOLUTION  1:  17 52(sub) 165(all), aP(44, 0)    4.10    6.24    7.38 102.66  91.78 104.22 pr:    177.67, r:     177.67
UM TTTSOLUTION  2:  18 55(sub) 172(all), aP(44, 0)    4.10    7.36   15.45  93.35  94.23  91.49 pr:    463.39, r:     463.39
Peak table: 500(sub) 1201(all)
Best cell:    52 indexed, Niggli aP(44, 0):     4.10     6.24     7.38   102.66    91.78   104.22 prim:    177.67, red:     177.67
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  19 52(sub) 165(all), aP(44, 0)    4.10    6.24    7.38 102.66  91.78 104.22 pr:    177.67, r:     177.67
UM TTTSOLUTION  2:  20 55(sub) 172(all), aP(44, 0)    4.10    7.36   15.45  93.35  94.23  91.49 pr:    463.39, r:     463.39
UM TTTSOLUTION  3:  21 49(sub) 140(all), mC(39, 2)   12.65    3.73   15.04  89.91 100.30  89.97 pr:    349.38, r:     698.75
Peak table: 500(sub) 1201(all)
Best cell:    52 indexed, Niggli aP(44, 0):     4.10     6.24     7.38   102.66    91.78   104.22 prim:    177.67, red:     177.67
UM TTTSOLUTION  1:  22 52(sub) 165(all), aP(44, 0)    4.10    6.24    7.38 102.66  91.78 104.22 pr:    177.67, r:     177.67
UM TTTSOLUTION  2:  23 55(sub) 172(all), aP(44, 0)    4.10    7.36   15.45  93.35  94.23  91.49 pr:    463.39, r:     463.39
UM TTTSOLUTION  3:  24 49(sub) 140(all), mC(39, 2)   12.65    3.73   15.04  89.91 100.30  89.97 pr:    349.38, r:     698.75
Peak table: 500(sub) 1201(all)
Best cell:    52 indexed, Niggli aP(44, 0):     4.10     6.24     7.38   102.66    91.78   104.22 prim:    177.67, red:     177.67
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  25 55(sub) 172(all), aP(44, 0)    4.10    7.36   15.45  93.35  94.23  91.49 pr:    463.39, r:     463.39
UM TTTSOLUTION  2:  26 63(sub) 155(all), mC(39, 2)   12.57    3.85    7.80  90.98  96.78  89.35 pr:    187.22, r:     374.44
UM TTTSOLUTION  3:  27 53(sub) 146(all), aP(31, 0)    3.95    6.56    7.91  87.42  85.85  76.71 pr:    198.68, r:     198.68
UM TTTSOLUTION  4:  28 49(sub) 140(all), mC(39, 2)   12.65    3.73   15.04  89.91 100.30  89.97 pr:    349.38, r:     698.75
Peak table: 500(sub) 1201(all)
Best cell:    55 indexed, Niggli aP(44, 0):     4.10     7.36    15.45    93.35    94.23    91.49 prim:    463.39, red:     463.39
UM TTTSOLUTION  1:  29 55(sub) 172(all), aP(44, 0)    4.10    7.36   15.45  93.35  94.23  91.49 pr:    463.39, r:     463.39
UM TTTSOLUTION  2:  30 63(sub) 155(all), mC(39, 2)   12.57    3.85    7.80  90.98  96.78  89.35 pr:    187.22, r:     374.44
UM TTTSOLUTION  3:  31 53(sub) 146(all), aP(31, 0)    3.95    6.56    7.91  87.42  85.85  76.71 pr:    198.68, r:     198.68
UM TTTSOLUTION  4:  32 49(sub) 140(all), mC(39, 2)   12.65    3.73   15.04  89.91 100.30  89.97 pr:    349.38, r:     698.75
Peak table: 500(sub) 1201(all)
Best cell:    55 indexed, Niggli aP(44, 0):     4.10     7.36    15.45    93.35    94.23    91.49 prim:    463.39, red:     463.39
UM TTTSOLUTION  1:  33 55(sub) 172(all), aP(44, 0)    4.10    7.36   15.45  93.35  94.23  91.49 pr:    463.39, r:     463.39
UM TTTSOLUTION  2:  34 63(sub) 155(all), mC(39, 2)   12.57    3.85    7.80  90.98  96.78  89.35 pr:    187.22, r:     374.44
UM TTTSOLUTION  3:  35 53(sub) 146(all), aP(31, 0)    3.95    6.56    7.91  87.42  85.85  76.71 pr:    198.68, r:     198.68
UM TTTSOLUTION  4:  36 49(sub) 140(all), mC(39, 2)   12.65    3.73   15.04  89.91 100.30  89.97 pr:    349.38, r:     698.75
Peak table: 500(sub) 1201(all)
Best cell:    55 indexed, Niggli aP(44, 0):     4.10     7.36    15.45    93.35    94.23    91.49 prim:    463.39, red:     463.39
UM TTTSOLUTION  1:  37 55(sub) 172(all), aP(44, 0)    4.10    7.36   15.45  93.35  94.23  91.49 pr:    463.39, r:     463.39
UM TTTSOLUTION  2:  38 63(sub) 155(all), mC(39, 2)   12.57    3.85    7.80  90.98  96.78  89.35 pr:    187.22, r:     374.44
UM TTTSOLUTION  3:  39 53(sub) 146(all), aP(31, 0)    3.95    6.56    7.91  87.42  85.85  76.71 pr:    198.68, r:     198.68
UM TTTSOLUTION  4:  40 49(sub) 140(all), mC(39, 2)   12.65    3.73   15.04  89.91 100.30  89.97 pr:    349.38, r:     698.75
Peak table: 500(sub) 1201(all)
Best cell:    55 indexed, Niggli aP(44, 0):     4.10     7.36    15.45    93.35    94.23    91.49 prim:    463.39, red:     463.39
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  41 55(sub) 172(all), aP(44, 0)    4.10    7.36   15.45  93.35  94.23  91.49 pr:    463.39, r:     463.39
UM TTTSOLUTION  2:  42 63(sub) 155(all), mC(39, 2)   12.57    3.85    7.80  90.98  96.78  89.35 pr:    187.22, r:     374.44
UM TTTSOLUTION  3:  43 53(sub) 146(all), aP(31, 0)    3.95    6.56    7.91  87.42  85.85  76.71 pr:    198.68, r:     198.68
UM TTTSOLUTION  4:  44 49(sub) 140(all), mC(39, 2)   12.65    3.73   15.04  89.91 100.30  89.97 pr:    349.38, r:     698.75
Peak table: 500(sub) 1201(all)
Best cell:    55 indexed, Niggli aP(44, 0):     4.10     7.36    15.45    93.35    94.23    91.49 prim:    463.39, red:     463.39
UM TTTSOLUTION  1:  45 55(sub) 172(all), aP(44, 0)    4.10    7.36   15.45  93.35  94.23  91.49 pr:    463.39, r:     463.39
UM TTTSOLUTION  2:  46 63(sub) 155(all), mC(39, 2)   12.57    3.85    7.80  90.98  96.78  89.35 pr:    187.22, r:     374.44
UM TTTSOLUTION  3:  47 53(sub) 146(all), aP(31, 0)    3.95    6.56    7.91  87.42  85.85  76.71 pr:    198.68, r:     198.68
UM TTTSOLUTION  4:  48 49(sub) 140(all), mC(39, 2)   12.65    3.73   15.04  89.91 100.30  89.97 pr:    349.38, r:     698.75
Peak table: 500(sub) 1201(all)
Best cell:    55 indexed, Niggli aP(44, 0):     4.10     7.36    15.45    93.35    94.23    91.49 prim:    463.39, red:     463.39
Make subset: 0.00022
Make T-vectors: 0.16326
Make unit cell: 0.15359
UM TTT INFO: Volume check
Primitive unit cell refinement volume check
   UB - matrix:
       0.004763    0.000693    0.000911   (  0.000135    0.000017    0.000016 )
      -0.002443    0.001153    0.001238   (  0.000075    0.000009    0.000009 )
      -0.000296   -0.003136    0.000555   (  0.000092    0.000012    0.000011 )
   M - matrix:
       0.000029    0.000001    0.000001   (  0.000001    0.000000    0.000000 )
       0.000001    0.000012    0.000000   (  0.000000    0.000000    0.000000 )
       0.000001    0.000000    0.000003   (  0.000000    0.000000    0.000000 )
    unit cell:
       4.73(8)  7.39(4) 15.51(18)       
      92.7(7)  97(1)    94.0(9)   
      V = 536(13) 
   UB - matrix:
       0.003984    0.000788    0.000993   (  0.000125    0.000017    0.000016 )
      -0.002018    0.001108    0.001191   (  0.000061    0.000008    0.000008 )
      -0.000310   -0.003132    0.000555   (  0.000084    0.000011    0.000010 )
   M - matrix:
       0.000020    0.000002    0.000001   (  0.000001    0.000000    0.000000 )
       0.000002    0.000012    0.000000   (  0.000000    0.000000    0.000000 )
       0.000001    0.000000    0.000003   (  0.000000    0.000000    0.000000 )
    unit cell:
       5.74(10)   7.41(4) 15.53(19)       
      92.4(8)   100(1)    96.5(9)   
      V = 645(16) 
   UB - matrix:
       0.003626    0.000832    0.001028   (  0.000094    0.000013    0.000012 )
      -0.001788    0.001084    0.001165   (  0.000049    0.000007    0.000006 )
      -0.000377   -0.003122    0.000561   (  0.000072    0.000010    0.000009 )
   M - matrix:
       0.000016    0.000002    0.000001   (  0.000001    0.000000    0.000000 )
       0.000002    0.000012    0.000000   (  0.000000    0.000000    0.000000 )
       0.000001    0.000000    0.000003   (  0.000000    0.000000    0.000000 )
    unit cell:
       6.40(9)   7.47(4) 15.56(17)       
      91.8(7)  102(1)    98.8(9)   
      V = 718(15) 
UM TTT INFO: No smaller volume found
Primitive unit cell refinement
UB fit with 172 obs out of 1201 (total:1201,skipped:0) (14.32%)
   UB - matrix:
       0.005429    0.000618    0.000843   (  0.000094    0.000013    0.000012 )
      -0.002875    0.001194    0.001286   (  0.000049    0.000007    0.000006 )
      -0.000229   -0.003143    0.000547   (  0.000072    0.000010    0.000009 )
   M - matrix:
       0.000038    0.000001    0.000001   (  0.000000    0.000000    0.000000 )
       0.000001    0.000012    0.000000   (  0.000000    0.000000    0.000000 )
       0.000001    0.000000    0.000003   (  0.000000    0.000000    0.000000 )
    unit cell:
       4.091(16)  7.331(14) 15.51(4)       
      93.66(19)  93.7(3)    91.5(2)  
      V = 463(3) 
   UB - matrix:
       0.005420    0.000658    0.000830   (  0.000031    0.000009    0.000006 )
      -0.002904    0.001201    0.001286   (  0.000018    0.000005    0.000003 )
      -0.000185   -0.003148    0.000547   (  0.000019    0.000006    0.000004 )
   M - matrix:
       0.000038    0.000001    0.000001   (  0.000000    0.000000    0.000000 )
       0.000001    0.000012    0.000000   (  0.000000    0.000000    0.000000 )
       0.000001    0.000000    0.000003   (  0.000000    0.000000    0.000000 )
UB fit with 172 obs out of 1201 (total:1201,skipped:0) (14.32%)
    unit cell:
       4.091(16)  7.331(14) 15.51(4)       
      93.66(19)  93.7(3)    91.5(2)  
      V = 463(3) 
um TTT end at 0.456716 seconds
No results found in CSD
PT EWALDPRO COMMAND: um ttt
um ttt
UM TTT - Duisenberg-like algorithm lattice finding - Rigaku Oxford Diffraction 2004-2024 (version: 1.6)

UM TTT INFO: random number seed 1726743954!
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 61(sub) 172(all), aP(31, 0)    3.94    6.55   14.79  79.39  85.71  73.31 pr:    359.64, r:     359.64
UM TTTSOLUTION  2:   2 63(sub) 167(all), aP(31, 0)    6.69   12.73   23.91  77.54  82.21  78.33 pr:   1939.59, r:    1939.59
UM TTTSOLUTION  3:   3 44(sub) 163(all), aP(31, 0)    4.06    8.36   14.75  85.28  86.40  81.71 pr:    493.24, r:     493.24
UM TTTSOLUTION  4:   4 52(sub) 121(all), aP(44, 0)    6.56   15.94   23.97 105.67  97.57  97.26 pr:   2359.66, r:    2359.66
Peak table: 500(sub) 1201(all)
Best cell:    61 indexed, Niggli aP(31, 0):     3.94     6.55    14.79    79.39    85.71    73.31 prim:    359.64, red:     359.64
UM TTTSOLUTION  1:   5 61(sub) 172(all), aP(31, 0)    3.94    6.55   14.79  79.39  85.71  73.31 pr:    359.64, r:     359.64
UM TTTSOLUTION  2:   6 63(sub) 167(all), aP(31, 0)    6.69   12.73   23.91  77.54  82.21  78.33 pr:   1939.59, r:    1939.59
UM TTTSOLUTION  3:   7 44(sub) 163(all), aP(31, 0)    4.06    8.36   14.75  85.28  86.40  81.71 pr:    493.24, r:     493.24
UM TTTSOLUTION  4:   8 55(sub) 144(all), mC(27, 2)   12.44    4.41   15.22  89.29 104.20  89.59 pr:    404.80, r:     809.60
UM TTTSOLUTION  5:   9 59(sub) 128(all), aP(31, 0)    4.19    4.49   13.69  82.12  86.74  70.54 pr:    240.53, r:     240.53
UM TTTSOLUTION  6:  10 52(sub) 121(all), aP(44, 0)    6.56   15.94   23.97 105.67  97.57  97.26 pr:   2359.66, r:    2359.66
Peak table: 500(sub) 1201(all)
Best cell:    61 indexed, Niggli aP(31, 0):     3.94     6.55    14.79    79.39    85.71    73.31 prim:    359.64, red:     359.64
UM TTTSOLUTION  1:  11 61(sub) 172(all), aP(31, 0)    3.94    6.55   14.79  79.39  85.71  73.31 pr:    359.64, r:     359.64
UM TTTSOLUTION  2:  12 63(sub) 167(all), aP(31, 0)    6.69   12.73   23.91  77.54  82.21  78.33 pr:   1939.59, r:    1939.59
UM TTTSOLUTION  3:  13 44(sub) 163(all), aP(31, 0)    4.06    8.36   14.75  85.28  86.40  81.71 pr:    493.24, r:     493.24
UM TTTSOLUTION  4:  14 55(sub) 144(all), mC(27, 2)   12.44    4.41   15.22  89.29 104.20  89.59 pr:    404.80, r:     809.60
UM TTTSOLUTION  5:  15 59(sub) 128(all), aP(31, 0)    4.19    4.49   13.69  82.12  86.74  70.54 pr:    240.53, r:     240.53
UM TTTSOLUTION  6:  16 52(sub) 121(all), aP(44, 0)    6.56   15.94   23.97 105.67  97.57  97.26 pr:   2359.66, r:    2359.66
Peak table: 500(sub) 1201(all)
Best cell:    61 indexed, Niggli aP(31, 0):     3.94     6.55    14.79    79.39    85.71    73.31 prim:    359.64, red:     359.64
UM TTTSOLUTION  1:  17 44(sub) 163(all), aP(31, 0)    4.06    8.36   14.75  85.28  86.40  81.71 pr:    493.24, r:     493.24
UM TTTSOLUTION  2:  18 63(sub) 167(all), aP(31, 0)    6.69   12.73   23.91  77.54  82.21  78.33 pr:   1939.59, r:    1939.59
UM TTTSOLUTION  3:  19 55(sub) 144(all), mC(27, 2)   12.44    4.41   15.22  89.29 104.20  89.59 pr:    404.80, r:     809.60
UM TTTSOLUTION  4:  20 59(sub) 128(all), aP(31, 0)    4.19    4.49   13.69  82.12  86.74  70.54 pr:    240.53, r:     240.53
UM TTTSOLUTION  5:  21 52(sub) 121(all), aP(44, 0)    6.56   15.94   23.97 105.67  97.57  97.26 pr:   2359.66, r:    2359.66
Peak table: 500(sub) 1201(all)
Best cell:    44 indexed, Niggli aP(31, 0):     4.06     8.36    14.75    85.28    86.40    81.71 prim:    493.24, red:     493.24
UM TTTSOLUTION  1:  22 44(sub) 163(all), aP(31, 0)    4.06    8.36   14.75  85.28  86.40  81.71 pr:    493.24, r:     493.24
UM TTTSOLUTION  2:  23 63(sub) 167(all), aP(31, 0)    6.69   12.73   23.91  77.54  82.21  78.33 pr:   1939.59, r:    1939.59
UM TTTSOLUTION  3:  24 55(sub) 144(all), mC(27, 2)   12.44    4.41   15.22  89.29 104.20  89.59 pr:    404.80, r:     809.60
UM TTTSOLUTION  4:  25 59(sub) 128(all), aP(31, 0)    4.19    4.49   13.69  82.12  86.74  70.54 pr:    240.53, r:     240.53
UM TTTSOLUTION  5:  26 52(sub) 121(all), aP(44, 0)    6.56   15.94   23.97 105.67  97.57  97.26 pr:   2359.66, r:    2359.66
Peak table: 500(sub) 1201(all)
Best cell:    44 indexed, Niggli aP(31, 0):     4.06     8.36    14.75    85.28    86.40    81.71 prim:    493.24, red:     493.24
UM TTTSOLUTION  1:  27 44(sub) 163(all), aP(31, 0)    4.06    8.36   14.75  85.28  86.40  81.71 pr:    493.24, r:     493.24
UM TTTSOLUTION  2:  28 63(sub) 167(all), aP(31, 0)    6.69   12.73   23.91  77.54  82.21  78.33 pr:   1939.59, r:    1939.59
UM TTTSOLUTION  3:  29 55(sub) 144(all), mC(27, 2)   12.44    4.41   15.22  89.29 104.20  89.59 pr:    404.80, r:     809.60
UM TTTSOLUTION  4:  30 59(sub) 128(all), aP(31, 0)    4.19    4.49   13.69  82.12  86.74  70.54 pr:    240.53, r:     240.53
UM TTTSOLUTION  5:  31 52(sub) 121(all), aP(44, 0)    6.56   15.94   23.97 105.67  97.57  97.26 pr:   2359.66, r:    2359.66
Peak table: 500(sub) 1201(all)
Best cell:    44 indexed, Niggli aP(31, 0):     4.06     8.36    14.75    85.28    86.40    81.71 prim:    493.24, red:     493.24
UM TTTSOLUTION  1:  32 44(sub) 163(all), aP(31, 0)    4.06    8.36   14.75  85.28  86.40  81.71 pr:    493.24, r:     493.24
UM TTTSOLUTION  2:  33 63(sub) 167(all), aP(31, 0)    6.69   12.73   23.91  77.54  82.21  78.33 pr:   1939.59, r:    1939.59
UM TTTSOLUTION  3:  34 55(sub) 144(all), mC(27, 2)   12.44    4.41   15.22  89.29 104.20  89.59 pr:    404.80, r:     809.60
UM TTTSOLUTION  4:  35 59(sub) 128(all), aP(31, 0)    4.19    4.49   13.69  82.12  86.74  70.54 pr:    240.53, r:     240.53
UM TTTSOLUTION  5:  36 52(sub) 121(all), aP(44, 0)    6.56   15.94   23.97 105.67  97.57  97.26 pr:   2359.66, r:    2359.66
Peak table: 500(sub) 1201(all)
Best cell:    44 indexed, Niggli aP(31, 0):     4.06     8.36    14.75    85.28    86.40    81.71 prim:    493.24, red:     493.24
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  37 44(sub) 163(all), aP(31, 0)    4.06    8.36   14.75  85.28  86.40  81.71 pr:    493.24, r:     493.24
UM TTTSOLUTION  2:  38 63(sub) 167(all), aP(31, 0)    6.69   12.73   23.91  77.54  82.21  78.33 pr:   1939.59, r:    1939.59
UM TTTSOLUTION  3:  39 50(sub) 149(all), aP(44, 0)    4.31    6.40   13.70  97.59  91.85 106.70 pr:    357.28, r:     357.28
UM TTTSOLUTION  4:  40 55(sub) 144(all), mC(27, 2)   12.44    4.41   15.22  89.29 104.20  89.59 pr:    404.80, r:     809.60
UM TTTSOLUTION  5:  41 59(sub) 128(all), aP(31, 0)    4.19    4.49   13.69  82.12  86.74  70.54 pr:    240.53, r:     240.53
UM TTTSOLUTION  6:  42 52(sub) 121(all), aP(44, 0)    6.56   15.94   23.97 105.67  97.57  97.26 pr:   2359.66, r:    2359.66
Peak table: 500(sub) 1201(all)
Best cell:    44 indexed, Niggli aP(31, 0):     4.06     8.36    14.75    85.28    86.40    81.71 prim:    493.24, red:     493.24
UM TTTSOLUTION  1:  43 44(sub) 163(all), aP(31, 0)    4.06    8.36   14.75  85.28  86.40  81.71 pr:    493.24, r:     493.24
UM TTTSOLUTION  2:  44 63(sub) 167(all), aP(31, 0)    6.69   12.73   23.91  77.54  82.21  78.33 pr:   1939.59, r:    1939.59
UM TTTSOLUTION  3:  45 50(sub) 149(all), aP(44, 0)    4.31    6.40   13.70  97.59  91.85 106.70 pr:    357.28, r:     357.28
UM TTTSOLUTION  4:  46 55(sub) 144(all), mC(27, 2)   12.44    4.41   15.22  89.29 104.20  89.59 pr:    404.80, r:     809.60
UM TTTSOLUTION  5:  47 59(sub) 128(all), aP(31, 0)    4.19    4.49   13.69  82.12  86.74  70.54 pr:    240.53, r:     240.53
UM TTTSOLUTION  6:  48 52(sub) 121(all), aP(44, 0)    6.56   15.94   23.97 105.67  97.57  97.26 pr:   2359.66, r:    2359.66
Peak table: 500(sub) 1201(all)
Best cell:    44 indexed, Niggli aP(31, 0):     4.06     8.36    14.75    85.28    86.40    81.71 prim:    493.24, red:     493.24
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  49 44(sub) 163(all), aP(31, 0)    4.06    8.36   14.75  85.28  86.40  81.71 pr:    493.24, r:     493.24
UM TTTSOLUTION  2:  50 63(sub) 167(all), aP(31, 0)    6.69   12.73   23.91  77.54  82.21  78.33 pr:   1939.59, r:    1939.59
UM TTTSOLUTION  3:  51 50(sub) 149(all), aP(44, 0)    4.31    6.40   13.70  97.59  91.85 106.70 pr:    357.28, r:     357.28
UM TTTSOLUTION  4:  52 55(sub) 144(all), mC(27, 2)   12.44    4.41   15.22  89.29 104.20  89.59 pr:    404.80, r:     809.60
UM TTTSOLUTION  5:  53 59(sub) 128(all), aP(31, 0)    4.19    4.49   13.69  82.12  86.74  70.54 pr:    240.53, r:     240.53
UM TTTSOLUTION  6:  54 52(sub) 121(all), aP(44, 0)    6.56   15.94   23.97 105.67  97.57  97.26 pr:   2359.66, r:    2359.66
Peak table: 500(sub) 1201(all)
Best cell:    44 indexed, Niggli aP(31, 0):     4.06     8.36    14.75    85.28    86.40    81.71 prim:    493.24, red:     493.24
UM TTTSOLUTION  1:  55 44(sub) 163(all), aP(31, 0)    4.06    8.36   14.75  85.28  86.40  81.71 pr:    493.24, r:     493.24
UM TTTSOLUTION  2:  56 63(sub) 167(all), aP(31, 0)    6.69   12.73   23.91  77.54  82.21  78.33 pr:   1939.59, r:    1939.59
UM TTTSOLUTION  3:  57 50(sub) 149(all), aP(44, 0)    4.31    6.40   13.70  97.59  91.85 106.70 pr:    357.28, r:     357.28
UM TTTSOLUTION  4:  58 55(sub) 144(all), mC(27, 2)   12.44    4.41   15.22  89.29 104.20  89.59 pr:    404.80, r:     809.60
UM TTTSOLUTION  5:  59 59(sub) 128(all), aP(31, 0)    4.19    4.49   13.69  82.12  86.74  70.54 pr:    240.53, r:     240.53
UM TTTSOLUTION  6:  60 52(sub) 121(all), aP(44, 0)    6.56   15.94   23.97 105.67  97.57  97.26 pr:   2359.66, r:    2359.66
Peak table: 500(sub) 1201(all)
Best cell:    44 indexed, Niggli aP(31, 0):     4.06     8.36    14.75    85.28    86.40    81.71 prim:    493.24, red:     493.24
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  61 63(sub) 170(all), aP(31, 0)    2.01    6.24    7.87  82.58  85.01  89.37 pr:     97.69, r:      97.69
UM TTTSOLUTION  2:  62 63(sub) 167(all), aP(31, 0)    6.69   12.73   23.91  77.54  82.21  78.33 pr:   1939.59, r:    1939.59
UM TTTSOLUTION  3:  63 65(sub) 156(all), aP(31, 0)    2.01    6.03    7.37  71.50  89.06  82.22 pr:     84.00, r:      84.00
UM TTTSOLUTION  4:  64 56(sub) 150(all), mC(39, 2)   12.42    3.92    7.63  90.53  97.00  89.13 pr:    184.06, r:     368.11
UM TTTSOLUTION  5:  65 50(sub) 149(all), aP(44, 0)    4.31    6.40   13.70  97.59  91.85 106.70 pr:    357.28, r:     357.28
UM TTTSOLUTION  6:  66 55(sub) 144(all), mC(27, 2)   12.44    4.41   15.22  89.29 104.20  89.59 pr:    404.80, r:     809.60
UM TTTSOLUTION  7:  67 59(sub) 128(all), aP(31, 0)    4.19    4.49   13.69  82.12  86.74  70.54 pr:    240.53, r:     240.53
Peak table: 500(sub) 1201(all)
Best cell:    63 indexed, Niggli aP(31, 0):     2.01     6.24     7.87    82.58    85.01    89.37 prim:     97.69, red:      97.69
UM TTTSOLUTION  1:  68 63(sub) 170(all), aP(31, 0)    2.01    6.24    7.87  82.58  85.01  89.37 pr:     97.69, r:      97.69
UM TTTSOLUTION  2:  69 63(sub) 167(all), aP(31, 0)    6.69   12.73   23.91  77.54  82.21  78.33 pr:   1939.59, r:    1939.59
UM TTTSOLUTION  3:  70 65(sub) 156(all), aP(31, 0)    2.01    6.03    7.37  71.50  89.06  82.22 pr:     84.00, r:      84.00
UM TTTSOLUTION  4:  71 56(sub) 150(all), mC(39, 2)   12.42    3.92    7.63  90.53  97.00  89.13 pr:    184.06, r:     368.11
UM TTTSOLUTION  5:  72 50(sub) 149(all), aP(44, 0)    4.31    6.40   13.70  97.59  91.85 106.70 pr:    357.28, r:     357.28
UM TTTSOLUTION  6:  73 55(sub) 144(all), mC(27, 2)   12.44    4.41   15.22  89.29 104.20  89.59 pr:    404.80, r:     809.60
UM TTTSOLUTION  7:  74 59(sub) 128(all), aP(31, 0)    4.19    4.49   13.69  82.12  86.74  70.54 pr:    240.53, r:     240.53
Peak table: 500(sub) 1201(all)
Best cell:    63 indexed, Niggli aP(31, 0):     2.01     6.24     7.87    82.58    85.01    89.37 prim:     97.69, red:      97.69
UM TTTSOLUTION  1:  75 63(sub) 170(all), aP(31, 0)    2.01    6.24    7.87  82.58  85.01  89.37 pr:     97.69, r:      97.69
UM TTTSOLUTION  2:  76 63(sub) 167(all), aP(31, 0)    6.69   12.73   23.91  77.54  82.21  78.33 pr:   1939.59, r:    1939.59
UM TTTSOLUTION  3:  77 65(sub) 156(all), aP(31, 0)    2.01    6.03    7.37  71.50  89.06  82.22 pr:     84.00, r:      84.00
UM TTTSOLUTION  4:  78 56(sub) 150(all), mC(39, 2)   12.42    3.92    7.63  90.53  97.00  89.13 pr:    184.06, r:     368.11
UM TTTSOLUTION  5:  79 50(sub) 149(all), aP(44, 0)    4.31    6.40   13.70  97.59  91.85 106.70 pr:    357.28, r:     357.28
UM TTTSOLUTION  6:  80 55(sub) 144(all), mC(27, 2)   12.44    4.41   15.22  89.29 104.20  89.59 pr:    404.80, r:     809.60
UM TTTSOLUTION  7:  81 59(sub) 128(all), aP(31, 0)    4.19    4.49   13.69  82.12  86.74  70.54 pr:    240.53, r:     240.53
Peak table: 500(sub) 1201(all)
Best cell:    63 indexed, Niggli aP(31, 0):     2.01     6.24     7.87    82.58    85.01    89.37 prim:     97.69, red:      97.69
UM TTTSOLUTION  1:  82 63(sub) 170(all), aP(31, 0)    2.01    6.24    7.87  82.58  85.01  89.37 pr:     97.69, r:      97.69
UM TTTSOLUTION  2:  83 63(sub) 167(all), aP(31, 0)    6.69   12.73   23.91  77.54  82.21  78.33 pr:   1939.59, r:    1939.59
UM TTTSOLUTION  3:  84 65(sub) 156(all), aP(31, 0)    2.01    6.03    7.37  71.50  89.06  82.22 pr:     84.00, r:      84.00
UM TTTSOLUTION  4:  85 56(sub) 150(all), mC(39, 2)   12.42    3.92    7.63  90.53  97.00  89.13 pr:    184.06, r:     368.11
UM TTTSOLUTION  5:  86 50(sub) 149(all), aP(44, 0)    4.31    6.40   13.70  97.59  91.85 106.70 pr:    357.28, r:     357.28
UM TTTSOLUTION  6:  87 55(sub) 144(all), mC(27, 2)   12.44    4.41   15.22  89.29 104.20  89.59 pr:    404.80, r:     809.60
UM TTTSOLUTION  7:  88 59(sub) 128(all), aP(31, 0)    4.19    4.49   13.69  82.12  86.74  70.54 pr:    240.53, r:     240.53
Peak table: 500(sub) 1201(all)
Best cell:    63 indexed, Niggli aP(31, 0):     2.01     6.24     7.87    82.58    85.01    89.37 prim:     97.69, red:      97.69
Make subset: 0.00021
Make T-vectors: 0.08383
Make unit cell: 0.17560
UM TTT INFO: Volume check
Primitive unit cell refinement volume check
   UB - matrix:
       0.005456    0.002826   -0.001237   (  0.000358    0.000036    0.000017 )
      -0.002940    0.002419   -0.001089   (  0.000286    0.000029    0.000014 )
      -0.000447    0.001559    0.002804   (  0.000172    0.000017    0.000008 )
   M - matrix:
       0.000039    0.000008   -0.000005   (  0.000004    0.000001    0.000001 )
       0.000008    0.000016   -0.000002   (  0.000001    0.000000    0.000000 )
      -0.000005   -0.000002    0.000011   (  0.000001    0.000000    0.000000 )
    unit cell:
       4.33(17)  6.5(2)   7.96(9)       
      86(2)     78(2)   106(3)    
      V = 210(12) 
   UB - matrix:
       0.004342    0.002968   -0.001288   (  0.000161    0.000017    0.000010 )
      -0.001942    0.002298   -0.001053   (  0.000112    0.000012    0.000007 )
      -0.000406    0.001554    0.002815   (  0.000100    0.000010    0.000006 )
   M - matrix:
       0.000023    0.000008   -0.000005   (  0.000001    0.000001    0.000000 )
       0.000008    0.000017   -0.000002   (  0.000001    0.000000    0.000000 )
      -0.000005   -0.000002    0.000011   (  0.000000    0.000000    0.000000 )
    unit cell:
       5.96(14)  6.75(13)   8.05(7)       
      89(1)     74(1)     112(2)    
      V = 286(9) 
   UB - matrix:
       0.003670    0.003062   -0.001328   (  0.000119    0.000013    0.000009 )
      -0.001487    0.002235   -0.001040   (  0.000071    0.000007    0.000005 )
      -0.000404    0.001552    0.002820   (  0.000076    0.000008    0.000005 )
   M - matrix:
       0.000016    0.000007   -0.000004   (  0.000001    0.000000    0.000000 )
       0.000007    0.000017   -0.000002   (  0.000000    0.000000    0.000000 )
      -0.000004   -0.000002    0.000011   (  0.000000    0.000000    0.000000 )
    unit cell:
       7.42(15)  6.85(11)   8.13(7)       
      90(1)     72(1)     115(2)    
      V = 351(9) 
UM TTT INFO: No smaller volume found
Primitive unit cell refinement
UB fit with 158 obs out of 1201 (total:1201,skipped:0) (13.16%)
   UB - matrix:
       0.009975    0.002333   -0.001048   (  0.000119    0.000013    0.000009 )
      -0.007502    0.002902   -0.001274   (  0.000071    0.000007    0.000005 )
      -0.000932    0.001606    0.002775   (  0.000076    0.000008    0.000005 )
   M - matrix:
       0.000160   -0.000002   -0.000001   (  0.000003    0.000001    0.000000 )
      -0.000002    0.000016   -0.000002   (  0.000001    0.000000    0.000000 )
      -0.000001   -0.000002    0.000011   (  0.000000    0.000000    0.000000 )
    unit cell:
       1.987(18)  6.29(5)  7.63(4)       
      83.0(5)    88.0(5)  87.7(7)  
      V = 95(1) 
   UB - matrix:
       0.009853    0.002252   -0.001021   (  0.000141    0.000031    0.000019 )
      -0.007897    0.002899   -0.001372   (  0.000124    0.000027    0.000016 )
      -0.000716    0.001647    0.002838   (  0.000088    0.000019    0.000012 )
   M - matrix:
       0.000160   -0.000002   -0.000001   (  0.000003    0.000001    0.000000 )
      -0.000002    0.000016   -0.000002   (  0.000001    0.000000    0.000000 )
      -0.000001   -0.000002    0.000011   (  0.000000    0.000000    0.000000 )
UB fit with 170 obs out of 1201 (total:1201,skipped:0) (14.15%)
    unit cell:
       1.987(18)  6.29(5)  7.63(4)       
      83.0(5)    88.0(5)  87.7(7)  
      V = 95(1) 
um TTT end at 0.398548 seconds
No results found in CSD
PT EWALDPRO COMMAND: um ttt
um ttt
UM TTT - Duisenberg-like algorithm lattice finding - Rigaku Oxford Diffraction 2004-2024 (version: 1.6)

UM TTT INFO: random number seed 1726743956!
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) 1201(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 500(sub) 1201(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 500(sub) 1201(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 500(sub) 1201(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:   1 49(sub) 110(all), aP(31, 0)    4.00   15.96   27.15  84.59  87.24  87.22 pr:   1722.32, r:    1722.32
Peak table: 500(sub) 1201(all)
Best cell:    49 indexed, Niggli aP(31, 0):     4.00    15.96    27.15    84.59    87.24    87.22 prim:   1722.32, red:    1722.32
UM TTTSOLUTION  1:   2 49(sub) 110(all), aP(31, 0)    4.00   15.96   27.15  84.59  87.24  87.22 pr:   1722.32, r:    1722.32
Peak table: 500(sub) 1201(all)
Best cell:    49 indexed, Niggli aP(31, 0):     4.00    15.96    27.15    84.59    87.24    87.22 prim:   1722.32, red:    1722.32
UM TTTSOLUTION  1:   3 49(sub) 110(all), aP(31, 0)    4.00   15.96   27.15  84.59  87.24  87.22 pr:   1722.32, r:    1722.32
Peak table: 500(sub) 1201(all)
Best cell:    49 indexed, Niggli aP(31, 0):     4.00    15.96    27.15    84.59    87.24    87.22 prim:   1722.32, red:    1722.32
UM TTTSOLUTION  1:   4 49(sub) 110(all), aP(31, 0)    4.00   15.96   27.15  84.59  87.24  87.22 pr:   1722.32, r:    1722.32
Peak table: 500(sub) 1201(all)
Best cell:    49 indexed, Niggli aP(31, 0):     4.00    15.96    27.15    84.59    87.24    87.22 prim:   1722.32, red:    1722.32
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:   5 49(sub) 110(all), aP(31, 0)    4.00   15.96   27.15  84.59  87.24  87.22 pr:   1722.32, r:    1722.32
Peak table: 500(sub) 1201(all)
Best cell:    49 indexed, Niggli aP(31, 0):     4.00    15.96    27.15    84.59    87.24    87.22 prim:   1722.32, red:    1722.32
UM TTTSOLUTION  1:   6 49(sub) 110(all), aP(31, 0)    4.00   15.96   27.15  84.59  87.24  87.22 pr:   1722.32, r:    1722.32
Peak table: 500(sub) 1201(all)
Best cell:    49 indexed, Niggli aP(31, 0):     4.00    15.96    27.15    84.59    87.24    87.22 prim:   1722.32, red:    1722.32
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:   7 49(sub) 110(all), aP(31, 0)    4.00   15.96   27.15  84.59  87.24  87.22 pr:   1722.32, r:    1722.32
Peak table: 500(sub) 1201(all)
Best cell:    49 indexed, Niggli aP(31, 0):     4.00    15.96    27.15    84.59    87.24    87.22 prim:   1722.32, red:    1722.32
UM TTTSOLUTION  1:   8 52(sub) 157(all), aP(44, 0)    3.86    6.43   11.73  90.44  93.29  99.09 pr:    286.83, r:     286.83
UM TTTSOLUTION  2:   9 47(sub) 138(all), aP(31, 0)    3.96    6.40   12.89  84.73  82.35  78.47 pr:    316.06, r:     316.06
UM TTTSOLUTION  3:  10 50(sub) 134(all), mI(43, 2)    2.12   29.43    5.79  89.68  96.66  89.62 pr:    179.24, r:     358.48
UM TTTSOLUTION  4:  11 49(sub) 110(all), aP(31, 0)    4.00   15.96   27.15  84.59  87.24  87.22 pr:   1722.32, r:    1722.32
Peak table: 500(sub) 1201(all)
Best cell:    52 indexed, Niggli aP(44, 0):     3.86     6.43    11.73    90.44    93.29    99.09 prim:    286.83, red:     286.83
UM TTTSOLUTION  1:  12 52(sub) 157(all), aP(44, 0)    3.86    6.43   11.73  90.44  93.29  99.09 pr:    286.83, r:     286.83
UM TTTSOLUTION  2:  13 47(sub) 138(all), aP(31, 0)    3.96    6.40   12.89  84.73  82.35  78.47 pr:    316.06, r:     316.06
UM TTTSOLUTION  3:  14 50(sub) 134(all), mI(43, 2)    2.12   29.43    5.79  89.68  96.66  89.62 pr:    179.24, r:     358.48
UM TTTSOLUTION  4:  15 49(sub) 110(all), aP(31, 0)    4.00   15.96   27.15  84.59  87.24  87.22 pr:   1722.32, r:    1722.32
Peak table: 500(sub) 1201(all)
Best cell:    52 indexed, Niggli aP(44, 0):     3.86     6.43    11.73    90.44    93.29    99.09 prim:    286.83, red:     286.83
UM TTTSOLUTION  1:  16 52(sub) 157(all), aP(44, 0)    3.86    6.43   11.73  90.44  93.29  99.09 pr:    286.83, r:     286.83
UM TTTSOLUTION  2:  17 47(sub) 138(all), aP(31, 0)    3.96    6.40   12.89  84.73  82.35  78.47 pr:    316.06, r:     316.06
UM TTTSOLUTION  3:  18 50(sub) 134(all), mI(43, 2)    2.12   29.43    5.79  89.68  96.66  89.62 pr:    179.24, r:     358.48
UM TTTSOLUTION  4:  19 49(sub) 110(all), aP(31, 0)    4.00   15.96   27.15  84.59  87.24  87.22 pr:   1722.32, r:    1722.32
Peak table: 500(sub) 1201(all)
Best cell:    52 indexed, Niggli aP(44, 0):     3.86     6.43    11.73    90.44    93.29    99.09 prim:    286.83, red:     286.83
UM TTTSOLUTION  1:  20 52(sub) 157(all), aP(44, 0)    3.86    6.43   11.73  90.44  93.29  99.09 pr:    286.83, r:     286.83
UM TTTSOLUTION  2:  21 47(sub) 138(all), aP(31, 0)    3.96    6.40   12.89  84.73  82.35  78.47 pr:    316.06, r:     316.06
UM TTTSOLUTION  3:  22 50(sub) 134(all), mI(43, 2)    2.12   29.43    5.79  89.68  96.66  89.62 pr:    179.24, r:     358.48
UM TTTSOLUTION  4:  23 49(sub) 110(all), aP(31, 0)    4.00   15.96   27.15  84.59  87.24  87.22 pr:   1722.32, r:    1722.32
Peak table: 500(sub) 1201(all)
Best cell:    52 indexed, Niggli aP(44, 0):     3.86     6.43    11.73    90.44    93.29    99.09 prim:    286.83, red:     286.83
Make subset: 0.00020
Make T-vectors: 0.12828
Make unit cell: 0.08896
UM TTT INFO: Volume check
Primitive unit cell refinement volume check
   UB - matrix:
      -0.002180    0.002713    0.000889   (  0.000148    0.000011    0.000005 )
       0.003468    0.001984    0.000663   (  0.000173    0.000013    0.000005 )
      -0.000151    0.001947   -0.001835   (  0.000084    0.000006    0.000003 )
   M - matrix:
       0.000017    0.000001    0.000001   (  0.000001    0.000001    0.000000 )
       0.000001    0.000015    0.000000   (  0.000001    0.000000    0.000000 )
       0.000001    0.000000    0.000005   (  0.000000    0.000000    0.000000 )
    unit cell:
       6.15(18)  6.47(13) 11.74(10)       
      91(1)     94(1)     92(2)     
      V = 465(19) 
   UB - matrix:
      -0.002045    0.002727    0.000895   (  0.000105    0.000008    0.000004 )
       0.002879    0.001923    0.000653   (  0.000123    0.000009    0.000004 )
      -0.000448    0.001919   -0.001840   (  0.000069    0.000005    0.000003 )
   M - matrix:
       0.000013   -0.000001    0.000001   (  0.000001    0.000000    0.000000 )
      -0.000001    0.000015    0.000000   (  0.000000    0.000000    0.000000 )
       0.000001    0.000000    0.000005   (  0.000000    0.000000    0.000000 )
    unit cell:
       7.11(18)  6.54(11) 11.77(9)       
      91.6(9)   97(1)     86(2)    
      V = 542(18) 
   UB - matrix:
      -0.002002    0.002733    0.000897   (  0.000086    0.000007    0.000003 )
       0.002662    0.001897    0.000650   (  0.000112    0.000009    0.000004 )
      -0.000597    0.001904   -0.001843   (  0.000054    0.000004    0.000002 )
   M - matrix:
       0.000011   -0.000002    0.000001   (  0.000001    0.000000    0.000000 )
      -0.000002    0.000015    0.000000   (  0.000000    0.000000    0.000000 )
       0.000001    0.000000    0.000005   (  0.000000    0.000000    0.000000 )
    unit cell:
       7.55(18)  6.60(11) 11.80(7)       
      92.2(8)   98(1)     83(2)    
      V = 578(18) 
UM TTT INFO: Smaller volume found! Before: 577.56 after: 30.37
UB fit with 129 obs out of 1201 (total:1201,skipped:0) (10.74%)
   UB - matrix:
      -0.002817    0.000443    0.006785   (  0.000086    0.000007    0.000003 )
       0.009538    0.000862   -0.000333   (  0.000112    0.000009    0.000004 )
      -0.002809    0.007802   -0.000929   (  0.000054    0.000004    0.000002 )
   M - matrix:
       0.000096   -0.000022   -0.000018   (  0.000002    0.000001    0.000002 )
      -0.000022    0.000056   -0.000014   (  0.000001    0.000000    0.000001 )
      -0.000018   -0.000014    0.000050   (  0.000002    0.000001    0.000002 )
    unit cell:
       2.90(5)  3.82(3)  3.99(8)       
      68(2)    68(2)    66(1)    
      V = 36.0(10) 
UM TTT INFO: Updated best solution
UM TTTSOLUTION 1:  20 54(sub) 129(all), aP(31, 0)    2.59    3.28    3.85  81.78  72.59  77.50 pr:     30.37, r:      30.37
Primitive unit cell refinement
UB fit with 129 obs out of 1201 (total:1201,skipped:0) (10.74%)
   UB - matrix:
      -0.002817    0.000443    0.006785   (  0.000086    0.000007    0.000003 )
       0.009538    0.000862   -0.000333   (  0.000112    0.000009    0.000004 )
      -0.002809    0.007802   -0.000929   (  0.000054    0.000004    0.000002 )
   M - matrix:
       0.000096   -0.000022   -0.000018   (  0.000002    0.000001    0.000002 )
      -0.000022    0.000056   -0.000014   (  0.000001    0.000000    0.000001 )
      -0.000018   -0.000014    0.000050   (  0.000002    0.000001    0.000002 )
    unit cell:
       2.90(5)  3.82(3)  3.99(8)       
      68(2)    68(2)    66(1)    
      V = 36.0(10) 
   UB - matrix:
      -0.003199    0.000206    0.006736   (  0.000071    0.000025    0.000133 )
       0.008766    0.000107   -0.000345   (  0.000115    0.000040    0.000215 )
      -0.003031    0.007460   -0.002071   (  0.000071    0.000025    0.000133 )
   M - matrix:
       0.000096   -0.000022   -0.000018   (  0.000002    0.000001    0.000002 )
      -0.000022    0.000056   -0.000014   (  0.000001    0.000000    0.000001 )
      -0.000018   -0.000014    0.000050   (  0.000002    0.000001    0.000002 )
UB fit with 141 obs out of 1201 (total:1201,skipped:0) (11.74%)
    unit cell:
       2.90(5)  3.82(3)  3.99(8)       
      68(2)    68(2)    66(1)    
      V = 36.0(10) 
um TTT end at 0.384251 seconds
No results found in CSD
PT EWALDPRO COMMAND: um ttt
um ttt
UM TTT - Duisenberg-like algorithm lattice finding - Rigaku Oxford Diffraction 2004-2024 (version: 1.6)

UM TTT INFO: random number seed 1726743958!
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 41(sub) 134(all), aP(31, 0)    3.98    6.52   26.19  85.87  87.03  80.36 pr:    668.76, r:     668.76
UM TTTSOLUTION  2:   2 35(sub) 88(all), aP(31, 0)    4.00   16.00   16.61  87.27  86.14  86.83 pr:   1057.79, r:    1057.79
Peak table: 500(sub) 1201(all)
Best cell:    41 indexed, Niggli aP(31, 0):     3.98     6.52    26.19    85.87    87.03    80.36 prim:    668.76, red:     668.76
UM TTTSOLUTION  1:   3 48(sub) 141(all), mP(34, 1)    3.74   23.90    6.37  89.94 100.89  90.36 pr:    558.34, r:     558.34
UM TTTSOLUTION  2:   4 41(sub) 134(all), aP(31, 0)    3.98    6.52   26.19  85.87  87.03  80.36 pr:    668.76, r:     668.76
UM TTTSOLUTION  3:   5 35(sub) 88(all), aP(31, 0)    4.00   16.00   16.61  87.27  86.14  86.83 pr:   1057.79, r:    1057.79
Peak table: 500(sub) 1201(all)
Best cell:    48 indexed, Niggli mP(34, 1):     3.74    23.90     6.37    89.94   100.89    90.36 prim:    558.34, red:     558.34
UM TTTSOLUTION  1:   6 51(sub) 175(all), aP(31, 0)    6.79   25.68   31.74  84.82  87.02  83.15 pr:   5467.82, r:    5467.82
UM TTTSOLUTION  2:   7 48(sub) 141(all), mP(34, 1)    3.74   23.90    6.37  89.94 100.89  90.36 pr:    558.34, r:     558.34
UM TTTSOLUTION  3:   8 45(sub) 95(all), aP(31, 0)    3.97    6.51   15.91  80.01  84.29  73.97 pr:    389.03, r:     389.03
Peak table: 500(sub) 1201(all)
Best cell:    51 indexed, Niggli aP(31, 0):     6.79    25.68    31.74    84.82    87.02    83.15 prim:   5467.82, red:    5467.82
UM TTTSOLUTION  1:   9 51(sub) 175(all), aP(31, 0)    6.79   25.68   31.74  84.82  87.02  83.15 pr:   5467.82, r:    5467.82
UM TTTSOLUTION  2:  10 48(sub) 141(all), mP(34, 1)    3.74   23.90    6.37  89.94 100.89  90.36 pr:    558.34, r:     558.34
Peak table: 500(sub) 1201(all)
Best cell:    51 indexed, Niggli aP(31, 0):     6.79    25.68    31.74    84.82    87.02    83.15 prim:   5467.82, red:    5467.82
UM TTTSOLUTION  1:  11 95(sub) 302(all), aP(44, 0)   10.33   10.89   27.30  98.85 100.62  94.84 pr:   2961.54, r:    2961.54
Peak table: 500(sub) 1201(all)
Best cell:    95 indexed, Niggli aP(44, 0):    10.33    10.89    27.30    98.85   100.62    94.84 prim:   2961.54, red:    2961.54
UM TTTSOLUTION  1:  12 95(sub) 302(all), aP(44, 0)   10.33   10.89   27.30  98.85 100.62  94.84 pr:   2961.54, r:    2961.54
Peak table: 500(sub) 1201(all)
Best cell:    95 indexed, Niggli aP(44, 0):    10.33    10.89    27.30    98.85   100.62    94.84 prim:   2961.54, red:    2961.54
UM TTTSOLUTION  1:  13 95(sub) 302(all), aP(44, 0)   10.33   10.89   27.30  98.85 100.62  94.84 pr:   2961.54, r:    2961.54
Peak table: 500(sub) 1201(all)
Best cell:    95 indexed, Niggli aP(44, 0):    10.33    10.89    27.30    98.85   100.62    94.84 prim:   2961.54, red:    2961.54
UM TTTSOLUTION  1:  14 95(sub) 302(all), aP(44, 0)   10.33   10.89   27.30  98.85 100.62  94.84 pr:   2961.54, r:    2961.54
UM TTTSOLUTION  2:  15 67(sub) 131(all), aP(31, 0)    4.18    5.28    7.33  75.87  87.20  89.95 pr:    156.56, r:     156.56
Peak table: 500(sub) 1201(all)
Best cell:    95 indexed, Niggli aP(44, 0):    10.33    10.89    27.30    98.85   100.62    94.84 prim:   2961.54, red:    2961.54
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  16 95(sub) 302(all), aP(44, 0)   10.33   10.89   27.30  98.85 100.62  94.84 pr:   2961.54, r:    2961.54
UM TTTSOLUTION  2:  17 67(sub) 131(all), aP(31, 0)    4.18    5.28    7.33  75.87  87.20  89.95 pr:    156.56, r:     156.56
Peak table: 500(sub) 1201(all)
Best cell:    95 indexed, Niggli aP(44, 0):    10.33    10.89    27.30    98.85   100.62    94.84 prim:   2961.54, red:    2961.54
UM TTTSOLUTION  1:  18 95(sub) 302(all), aP(44, 0)   10.33   10.89   27.30  98.85 100.62  94.84 pr:   2961.54, r:    2961.54
UM TTTSOLUTION  2:  19 67(sub) 131(all), aP(31, 0)    4.18    5.28    7.33  75.87  87.20  89.95 pr:    156.56, r:     156.56
Peak table: 500(sub) 1201(all)
Best cell:    95 indexed, Niggli aP(44, 0):    10.33    10.89    27.30    98.85   100.62    94.84 prim:   2961.54, red:    2961.54
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  20 95(sub) 302(all), aP(44, 0)   10.33   10.89   27.30  98.85 100.62  94.84 pr:   2961.54, r:    2961.54
UM TTTSOLUTION  2:  21 69(sub) 176(all), aP(44, 0)    4.16    6.68    7.92  93.19  96.52 105.92 pr:    209.55, r:     209.55
UM TTTSOLUTION  3:  22 67(sub) 131(all), aP(31, 0)    4.18    5.28    7.33  75.87  87.20  89.95 pr:    156.56, r:     156.56
Peak table: 500(sub) 1201(all)
Best cell:    95 indexed, Niggli aP(44, 0):    10.33    10.89    27.30    98.85   100.62    94.84 prim:   2961.54, red:    2961.54
UM TTTSOLUTION  1:  23 95(sub) 302(all), aP(44, 0)   10.33   10.89   27.30  98.85 100.62  94.84 pr:   2961.54, r:    2961.54
UM TTTSOLUTION  2:  24 69(sub) 176(all), aP(44, 0)    4.16    6.68    7.92  93.19  96.52 105.92 pr:    209.55, r:     209.55
UM TTTSOLUTION  3:  25 67(sub) 131(all), aP(31, 0)    4.18    5.28    7.33  75.87  87.20  89.95 pr:    156.56, r:     156.56
Peak table: 500(sub) 1201(all)
Best cell:    95 indexed, Niggli aP(44, 0):    10.33    10.89    27.30    98.85   100.62    94.84 prim:   2961.54, red:    2961.54
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  26 95(sub) 302(all), aP(44, 0)   10.33   10.89   27.30  98.85 100.62  94.84 pr:   2961.54, r:    2961.54
UM TTTSOLUTION  2:  27 69(sub) 176(all), aP(44, 0)    4.16    6.68    7.92  93.19  96.52 105.92 pr:    209.55, r:     209.55
UM TTTSOLUTION  3:  28 67(sub) 131(all), aP(31, 0)    4.18    5.28    7.33  75.87  87.20  89.95 pr:    156.56, r:     156.56
Peak table: 500(sub) 1201(all)
Best cell:    95 indexed, Niggli aP(44, 0):    10.33    10.89    27.30    98.85   100.62    94.84 prim:   2961.54, red:    2961.54
UM TTTSOLUTION  1:  29 95(sub) 302(all), aP(44, 0)   10.33   10.89   27.30  98.85 100.62  94.84 pr:   2961.54, r:    2961.54
UM TTTSOLUTION  2:  30 69(sub) 176(all), aP(44, 0)    4.16    6.68    7.92  93.19  96.52 105.92 pr:    209.55, r:     209.55
UM TTTSOLUTION  3:  31 67(sub) 131(all), aP(31, 0)    4.18    5.28    7.33  75.87  87.20  89.95 pr:    156.56, r:     156.56
Peak table: 500(sub) 1201(all)
Best cell:    95 indexed, Niggli aP(44, 0):    10.33    10.89    27.30    98.85   100.62    94.84 prim:   2961.54, red:    2961.54
Make subset: 0.00021
Make T-vectors: 0.08154
Make unit cell: 0.13037
UM TTT INFO: Volume check
Primitive unit cell refinement volume check
   UB - matrix:
       0.001659   -0.001424    0.000285   (  0.000002    0.000005    0.000004 )
       0.001086    0.000228   -0.000728   (  0.000001    0.000003    0.000002 )
       0.001499    0.001843    0.000533   (  0.000002    0.000007    0.000005 )
   M - matrix:
       0.000006    0.000001    0.000000   (  0.000000    0.000000    0.000000 )
       0.000001    0.000005    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000001   (  0.000000    0.000000    0.000000 )
    unit cell:
      10.35(3)  10.95(3) 27.48(7)       
      99.6(3)  100.9(2)  94.4(2)  
      V = 2996(13) 
   UB - matrix:
       0.001655   -0.001424    0.000282   (  0.000002    0.000006    0.000004 )
       0.001085    0.000217   -0.000724   (  0.000001    0.000004    0.000003 )
       0.001499    0.001842    0.000532   (  0.000002    0.000008    0.000006 )
   M - matrix:
       0.000006    0.000001    0.000000   (  0.000000    0.000000    0.000000 )
       0.000001    0.000005    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000001   (  0.000000    0.000000    0.000000 )
    unit cell:
       10.36(3)  10.97(3) 27.65(8)       
      100.0(3)  100.8(3)  94.2(2)  
      V = 3019(14) 
   UB - matrix:
       0.001653   -0.001426    0.000281   (  0.000002    0.000007    0.000005 )
       0.001083    0.000208   -0.000721   (  0.000001    0.000004    0.000003 )
       0.001500    0.001847    0.000530   (  0.000002    0.000009    0.000007 )
   M - matrix:
       0.000006    0.000001    0.000000   (  0.000000    0.000000    0.000000 )
       0.000001    0.000005    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000001   (  0.000000    0.000000    0.000000 )
    unit cell:
       10.37(4)  10.95(4) 27.79(10)       
      100.2(3)  100.9(3)  94.2(3)   
      V = 3030(17) 
UM TTT INFO: No smaller volume found
Primitive unit cell refinement
UB fit with 288 obs out of 1201 (total:1201,skipped:0) (23.98%)
   UB - matrix:
       0.001654   -0.001434    0.000285   (  0.000002    0.000002    0.000001 )
       0.001072    0.000232   -0.000741   (  0.000001    0.000001    0.000000 )
       0.001481    0.001839    0.000522   (  0.000002    0.000001    0.000001 )
   M - matrix:
       0.000006    0.000001    0.000000   (  0.000000    0.000000    0.000000 )
       0.000001    0.000005    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000001   (  0.000000    0.000000    0.000000 )
    unit cell:
      10.402(6)  10.901(7) 27.230(13)       
      98.84(5)  100.26(5)  94.23(5)   
      V = 2986(3) 
   UB - matrix:
       0.001651   -0.001436    0.000285   (  0.000002    0.000002    0.000001 )
       0.001070    0.000232   -0.000742   (  0.000001    0.000001    0.000000 )
       0.001481    0.001838    0.000522   (  0.000002    0.000001    0.000001 )
   M - matrix:
       0.000006    0.000001    0.000000   (  0.000000    0.000000    0.000000 )
       0.000001    0.000005    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000001   (  0.000000    0.000000    0.000000 )
UB fit with 300 obs out of 1201 (total:1201,skipped:0) (24.98%)
    unit cell:
      10.413(6)  10.896(7) 27.219(13)       
      98.84(5)  100.23(4)  94.23(5)   
      V = 2987(3) 
um TTT end at 0.358874 seconds
No results found in CSD
PT EWALDPRO COMMAND: um ttt
um ttt
UM TTT - Duisenberg-like algorithm lattice finding - Rigaku Oxford Diffraction 2004-2024 (version: 1.6)

UM TTT INFO: random number seed 1726743962!
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) 1201(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 500(sub) 1201(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 500(sub) 1201(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 500(sub) 1201(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 1201(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:   1 19(sub) 93(all), aP(44, 0)    2.67    3.30    4.89  96.46 100.52  99.91 pr:     41.15, r:      41.15
UM TTTSOLUTION  2:   2 20(sub) 96(all), aP(31, 0)    2.80    3.35    5.22  82.40  80.69  78.29 pr:     46.90, r:      46.90
UM TTTSOLUTION  3:   3 18(sub) 85(all), aP(31, 0)    3.67    3.91    4.63  65.05  74.38  64.44 pr:     53.96, r:      53.96
Peak table: 500(sub) 1201(all)
Best cell:    19 indexed, Niggli aP(44, 0):     2.67     3.30     4.89    96.46   100.52    99.91 prim:     41.15, red:      41.15
UM TTTSOLUTION  1:   4 20(sub) 96(all), aP(31, 0)    2.80    3.35    5.22  82.40  80.69  78.29 pr:     46.90, r:      46.90
UM TTTSOLUTION  2:   5 24(sub) 91(all), aP(31, 0)    2.67    3.18    5.37  83.31  84.39  83.01 pr:     44.94, r:      44.94
UM TTTSOLUTION  3:   6 18(sub) 85(all), aP(31, 0)    3.67    3.91    4.63  65.05  74.38  64.44 pr:     53.96, r:      53.96
Peak table: 500(sub) 1201(all)
Best cell:    20 indexed, Niggli aP(31, 0):     2.80     3.35     5.22    82.40    80.69    78.29 prim:     46.90, red:      46.90
UM TTTSOLUTION  1:   7 20(sub) 92(all), aP(44, 0)    2.66    3.30    4.72  98.04  97.94 100.00 pr:     39.85, r:      39.85
UM TTTSOLUTION  2:   8 20(sub) 96(all), aP(31, 0)    2.80    3.35    5.22  82.40  80.69  78.29 pr:     46.90, r:      46.90
UM TTTSOLUTION  3:   9 24(sub) 91(all), aP(31, 0)    2.67    3.18    5.37  83.31  84.39  83.01 pr:     44.94, r:      44.94
UM TTTSOLUTION  4:  10 18(sub) 85(all), aP(31, 0)    3.67    3.91    4.63  65.05  74.38  64.44 pr:     53.96, r:      53.96
Peak table: 500(sub) 1201(all)
Best cell:    20 indexed, Niggli aP(44, 0):     2.66     3.30     4.72    98.04    97.94   100.00 prim:     39.85, red:      39.85
UM TTTSOLUTION  1:  11 20(sub) 92(all), aP(44, 0)    2.66    3.30    4.72  98.04  97.94 100.00 pr:     39.85, r:      39.85
UM TTTSOLUTION  2:  12 20(sub) 96(all), aP(31, 0)    2.80    3.35    5.22  82.40  80.69  78.29 pr:     46.90, r:      46.90
UM TTTSOLUTION  3:  13 24(sub) 91(all), aP(31, 0)    2.67    3.18    5.37  83.31  84.39  83.01 pr:     44.94, r:      44.94
UM TTTSOLUTION  4:  14 18(sub) 85(all), aP(31, 0)    3.67    3.91    4.63  65.05  74.38  64.44 pr:     53.96, r:      53.96
Peak table: 500(sub) 1201(all)
Best cell:    20 indexed, Niggli aP(44, 0):     2.66     3.30     4.72    98.04    97.94   100.00 prim:     39.85, red:      39.85
UM TTTSOLUTION  1:  15 20(sub) 92(all), aP(44, 0)    2.66    3.30    4.72  98.04  97.94 100.00 pr:     39.85, r:      39.85
UM TTTSOLUTION  2:  16 20(sub) 96(all), aP(31, 0)    2.80    3.35    5.22  82.40  80.69  78.29 pr:     46.90, r:      46.90
UM TTTSOLUTION  3:  17 24(sub) 91(all), aP(31, 0)    2.67    3.18    5.37  83.31  84.39  83.01 pr:     44.94, r:      44.94
UM TTTSOLUTION  4:  18 18(sub) 85(all), aP(31, 0)    3.67    3.91    4.63  65.05  74.38  64.44 pr:     53.96, r:      53.96
Peak table: 500(sub) 1201(all)
Best cell:    20 indexed, Niggli aP(44, 0):     2.66     3.30     4.72    98.04    97.94   100.00 prim:     39.85, red:      39.85
UM TTTSOLUTION  1:  19 20(sub) 92(all), aP(44, 0)    2.66    3.30    4.72  98.04  97.94 100.00 pr:     39.85, r:      39.85
UM TTTSOLUTION  2:  20 20(sub) 96(all), aP(31, 0)    2.80    3.35    5.22  82.40  80.69  78.29 pr:     46.90, r:      46.90
UM TTTSOLUTION  3:  21 24(sub) 91(all), aP(31, 0)    2.67    3.18    5.37  83.31  84.39  83.01 pr:     44.94, r:      44.94
UM TTTSOLUTION  4:  22 18(sub) 85(all), aP(31, 0)    3.67    3.91    4.63  65.05  74.38  64.44 pr:     53.96, r:      53.96
Peak table: 500(sub) 1201(all)
Best cell:    20 indexed, Niggli aP(44, 0):     2.66     3.30     4.72    98.04    97.94   100.00 prim:     39.85, red:      39.85
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  23 20(sub) 92(all), aP(44, 0)    2.66    3.30    4.72  98.04  97.94 100.00 pr:     39.85, r:      39.85
UM TTTSOLUTION  2:  24 20(sub) 96(all), aP(31, 0)    2.80    3.35    5.22  82.40  80.69  78.29 pr:     46.90, r:      46.90
UM TTTSOLUTION  3:  25 24(sub) 91(all), aP(31, 0)    2.67    3.18    5.37  83.31  84.39  83.01 pr:     44.94, r:      44.94
UM TTTSOLUTION  4:  26 18(sub) 85(all), aP(31, 0)    3.67    3.91    4.63  65.05  74.38  64.44 pr:     53.96, r:      53.96
Peak table: 500(sub) 1201(all)
Best cell:    20 indexed, Niggli aP(44, 0):     2.66     3.30     4.72    98.04    97.94   100.00 prim:     39.85, red:      39.85
UM TTTSOLUTION  1:  27 20(sub) 92(all), aP(44, 0)    2.66    3.30    4.72  98.04  97.94 100.00 pr:     39.85, r:      39.85
UM TTTSOLUTION  2:  28 20(sub) 96(all), aP(31, 0)    2.80    3.35    5.22  82.40  80.69  78.29 pr:     46.90, r:      46.90
UM TTTSOLUTION  3:  29 24(sub) 91(all), aP(31, 0)    2.67    3.18    5.37  83.31  84.39  83.01 pr:     44.94, r:      44.94
UM TTTSOLUTION  4:  30 18(sub) 85(all), aP(31, 0)    3.67    3.91    4.63  65.05  74.38  64.44 pr:     53.96, r:      53.96
Peak table: 500(sub) 1201(all)
Best cell:    20 indexed, Niggli aP(44, 0):     2.66     3.30     4.72    98.04    97.94   100.00 prim:     39.85, red:      39.85
Make subset: 0.00019
Make T-vectors: 0.12765
Make unit cell: 0.07830
UM TTT INFO: Volume check
Primitive unit cell refinement volume check
   UB - matrix:
       0.002452    0.004439   -0.003412   (  0.000347    0.000320    0.000103 )
      -0.002360   -0.000905   -0.003107   (  0.000441    0.000408    0.000131 )
      -0.003621    0.007072    0.002045   (  0.000461    0.000426    0.000137 )
   M - matrix:
       0.000025   -0.000013   -0.000008   (  0.000004    0.000004    0.000002 )
      -0.000013    0.000071    0.000002   (  0.000004    0.000007    0.000002 )
      -0.000008    0.000002    0.000025   (  0.000002    0.000002    0.000001 )
    unit cell:
       5.6(4)  3.14(17)  5.3(4)       
      87(5)   70(7)     72(6)   
      V = 84(9) 
   UB - matrix:
       0.001808    0.003804   -0.003622   (  0.000288    0.000266    0.000097 )
      -0.001373    0.000011   -0.002805   (  0.000234    0.000216    0.000079 )
      -0.002220    0.008390    0.002494   (  0.000281    0.000258    0.000094 )
   M - matrix:
       0.000010   -0.000012   -0.000008   (  0.000002    0.000003    0.000001 )
      -0.000012    0.000085    0.000007   (  0.000003    0.000005    0.000002 )
      -0.000008    0.000007    0.000027   (  0.000001    0.000002    0.000001 )
    unit cell:
       9.9(7)  2.98(15)  5.6(4)       
      86(6)   61(8)     67(6)   
      V = 131(14) 
   UB - matrix:
       0.001589    0.003575   -0.003696   (  0.000220    0.000201    0.000072 )
      -0.001278    0.000104   -0.002779   (  0.000121    0.000110    0.000040 )
      -0.001695    0.008882    0.002672   (  0.000194    0.000177    0.000063 )
   M - matrix:
       0.000007   -0.000010   -0.000007   (  0.000001    0.000002    0.000001 )
      -0.000010    0.000092    0.000010   (  0.000002    0.000003    0.000001 )
      -0.000007    0.000010    0.000029   (  0.000001    0.000001    0.000001 )
    unit cell:
      11.4(6)  2.83(11)  5.4(3)       
      91(4)   63(5)     71(5)   
      V = 144(11) 
UM TTT INFO: No smaller volume found
Primitive unit cell refinement
UB fit with 86 obs out of 1201 (total:1201,skipped:0) (7.16%)
   UB - matrix:
       0.002967    0.004965   -0.003277   (  0.000220    0.000201    0.000072 )
      -0.006241   -0.004499   -0.004196   (  0.000121    0.000110    0.000040 )
      -0.006834    0.004070    0.001120   (  0.000194    0.000177    0.000063 )
   M - matrix:
       0.000097    0.000014    0.000007   (  0.000002    0.000001    0.000001 )
       0.000014    0.000059    0.000007   (  0.000001    0.000001    0.000001 )
       0.000007    0.000007    0.000029   (  0.000001    0.000001    0.000001 )
    unit cell:
       2.60(3)  3.37(4)  4.73(4)       
      98.5(9)  96.2(9)  99(1)    
      V = 40.1(7) 
   UB - matrix:
       0.003020    0.004874   -0.003272   (  0.000057    0.000059    0.000045 )
      -0.006113   -0.004425   -0.004153   (  0.000074    0.000078    0.000059 )
      -0.007137    0.003926    0.001158   (  0.000108    0.000113    0.000086 )
   M - matrix:
       0.000097    0.000014    0.000007   (  0.000002    0.000001    0.000001 )
       0.000014    0.000059    0.000007   (  0.000001    0.000001    0.000001 )
       0.000007    0.000007    0.000029   (  0.000001    0.000001    0.000001 )
UB fit with 92 obs out of 1201 (total:1201,skipped:0) (7.66%)
    unit cell:
       2.60(3)  3.37(4)  4.73(4)       
      98.5(9)  96.2(9)  99(1)    
      V = 40.1(7) 
um TTT end at 0.339870 seconds
No results found in CSD
PT EWALDPRO COMMAND: um ttt
um ttt
UM TTT - Duisenberg-like algorithm lattice finding - Rigaku Oxford Diffraction 2004-2024 (version: 1.6)

UM TTT INFO: random number seed 1726743964!
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 92(sub) 325(all), aP(31, 0)   10.88   15.55   18.95  73.49  77.41  80.25 pr:   2980.38, r:    2980.38
Peak table: 500(sub) 1201(all)
Best cell:    92 indexed, Niggli aP(31, 0):    10.88    15.55    18.95    73.49    77.41    80.25 prim:   2980.38, red:    2980.38
UM TTTSOLUTION  1:   2 92(sub) 325(all), aP(31, 0)   10.88   15.55   18.95  73.49  77.41  80.25 pr:   2980.38, r:    2980.38
Peak table: 500(sub) 1201(all)
Best cell:    92 indexed, Niggli aP(31, 0):    10.88    15.55    18.95    73.49    77.41    80.25 prim:   2980.38, red:    2980.38
UM TTTSOLUTION  1:   3 92(sub) 325(all), aP(31, 0)   10.88   15.55   18.95  73.49  77.41  80.25 pr:   2980.38, r:    2980.38
Peak table: 500(sub) 1201(all)
Best cell:    92 indexed, Niggli aP(31, 0):    10.88    15.55    18.95    73.49    77.41    80.25 prim:   2980.38, red:    2980.38
UM TTTSOLUTION  1:   4 92(sub) 325(all), aP(31, 0)   10.88   15.55   18.95  73.49  77.41  80.25 pr:   2980.38, r:    2980.38
UM TTTSOLUTION  2:   5 67(sub) 171(all), aP(44, 0)    4.07    6.41    7.21 102.16  90.16 100.54 pr:    180.72, r:     180.72
Peak table: 500(sub) 1201(all)
Best cell:    92 indexed, Niggli aP(31, 0):    10.88    15.55    18.95    73.49    77.41    80.25 prim:   2980.38, red:    2980.38
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:   6 92(sub) 325(all), aP(31, 0)   10.88   15.55   18.95  73.49  77.41  80.25 pr:   2980.38, r:    2980.38
UM TTTSOLUTION  2:   7 67(sub) 171(all), aP(44, 0)    4.07    6.41    7.21 102.16  90.16 100.54 pr:    180.72, r:     180.72
Peak table: 500(sub) 1201(all)
Best cell:    92 indexed, Niggli aP(31, 0):    10.88    15.55    18.95    73.49    77.41    80.25 prim:   2980.38, red:    2980.38
UM TTTSOLUTION  1:   8 92(sub) 325(all), aP(31, 0)   10.88   15.55   18.95  73.49  77.41  80.25 pr:   2980.38, r:    2980.38
UM TTTSOLUTION  2:   9 67(sub) 171(all), aP(44, 0)    4.07    6.41    7.21 102.16  90.16 100.54 pr:    180.72, r:     180.72
Peak table: 500(sub) 1201(all)
Best cell:    92 indexed, Niggli aP(31, 0):    10.88    15.55    18.95    73.49    77.41    80.25 prim:   2980.38, red:    2980.38
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  10 92(sub) 325(all), aP(31, 0)   10.88   15.55   18.95  73.49  77.41  80.25 pr:   2980.38, r:    2980.38
UM TTTSOLUTION  2:  11 67(sub) 171(all), aP(44, 0)    4.07    6.41    7.21 102.16  90.16 100.54 pr:    180.72, r:     180.72
Peak table: 500(sub) 1201(all)
Best cell:    92 indexed, Niggli aP(31, 0):    10.88    15.55    18.95    73.49    77.41    80.25 prim:   2980.38, red:    2980.38
UM TTTSOLUTION  1:  12 92(sub) 325(all), aP(31, 0)   10.88   15.55   18.95  73.49  77.41  80.25 pr:   2980.38, r:    2980.38
UM TTTSOLUTION  2:  13 67(sub) 171(all), aP(44, 0)    4.07    6.41    7.21 102.16  90.16 100.54 pr:    180.72, r:     180.72
Peak table: 500(sub) 1201(all)
Best cell:    92 indexed, Niggli aP(31, 0):    10.88    15.55    18.95    73.49    77.41    80.25 prim:   2980.38, red:    2980.38
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  14 104(sub) 326(all), aP(31, 0)   10.88   15.56   18.97  73.51  77.42  80.38 pr:   2986.54, r:    2986.54
Peak table: 500(sub) 1201(all)
Best cell:   104 indexed, Niggli aP(31, 0):    10.88    15.56    18.97    73.51    77.42    80.38 prim:   2986.54, red:    2986.54
UM TTTSOLUTION  1:  15 104(sub) 326(all), aP(31, 0)   10.88   15.56   18.97  73.51  77.42  80.38 pr:   2986.54, r:    2986.54
Peak table: 500(sub) 1201(all)
Best cell:   104 indexed, Niggli aP(31, 0):    10.88    15.56    18.97    73.51    77.42    80.38 prim:   2986.54, red:    2986.54
UM TTTSOLUTION  1:  16 104(sub) 326(all), aP(31, 0)   10.88   15.56   18.97  73.51  77.42  80.38 pr:   2986.54, r:    2986.54
Peak table: 500(sub) 1201(all)
Best cell:   104 indexed, Niggli aP(31, 0):    10.88    15.56    18.97    73.51    77.42    80.38 prim:   2986.54, red:    2986.54
UM TTTSOLUTION  1:  17 104(sub) 326(all), aP(31, 0)   10.88   15.56   18.97  73.51  77.42  80.38 pr:   2986.54, r:    2986.54
Peak table: 500(sub) 1201(all)
Best cell:   104 indexed, Niggli aP(31, 0):    10.88    15.56    18.97    73.51    77.42    80.38 prim:   2986.54, red:    2986.54
Make subset: 0.00022
Make T-vectors: 0.06485
Make unit cell: 0.12272
UM TTT INFO: Volume check
Primitive unit cell refinement volume check
   UB - matrix:
       0.001702   -0.001099    0.000546   (  0.000008    0.000004    0.000003 )
      -0.000953    0.000194    0.001270   (  0.000009    0.000004    0.000003 )
      -0.001323   -0.001265    0.000222   (  0.000008    0.000004    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    0.000002   (  0.000000    0.000000    0.000000 )
    unit cell:
      10.94(3) 15.63(5) 19.03(5)       
      73.1(3)  78.0(2)  81.3(2)  
      V = 3030(15) 
   UB - matrix:
       0.001688   -0.001093    0.000551   (  0.000009    0.000004    0.000003 )
      -0.000943    0.000187    0.001266   (  0.000010    0.000005    0.000004 )
      -0.001321   -0.001269    0.000221   (  0.000009    0.000004    0.000003 )
   M - matrix:
       0.000005   -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    0.000002   (  0.000000    0.000000    0.000000 )
    unit cell:
      10.98(4) 15.64(5) 19.05(6)       
      72.9(3)  78.3(3)  81.9(3)  
      V = 3052(17) 
   UB - matrix:
       0.001673   -0.001087    0.000557   (  0.000009    0.000004    0.000004 )
      -0.000933    0.000182    0.001263   (  0.000010    0.000005    0.000004 )
      -0.001315   -0.001274    0.000219   (  0.000010    0.000005    0.000004 )
   M - matrix:
       0.000005   -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    0.000002   (  0.000000    0.000000    0.000000 )
    unit cell:
      11.05(4) 15.65(6) 19.06(6)       
      72.8(3)  78.8(3)  82.4(3)  
      V = 3077(18) 
UM TTT INFO: No smaller volume found
Primitive unit cell refinement
UB fit with 327 obs out of 1201 (total:1201,skipped:0) (27.23%)
   UB - matrix:
       0.001721   -0.001107    0.000540   (  0.000002    0.000002    0.000001 )
      -0.000975    0.000207    0.001277   (  0.000001    0.000001    0.000000 )
      -0.001314   -0.001263    0.000219   (  0.000001    0.000001    0.000001 )
   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    0.000002   (  0.000000    0.000000    0.000000 )
    unit cell:
      10.897(9) 15.564(11) 18.954(9)       
      73.57(5)  77.41(5)   80.45(6)  
      V = 2990(3) 
   UB - matrix:
       0.001721   -0.001107    0.000540   (  0.000002    0.000002    0.000001 )
      -0.000975    0.000208    0.001277   (  0.000001    0.000001    0.000000 )
      -0.001314   -0.001263    0.000219   (  0.000001    0.000001    0.000001 )
   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    0.000002   (  0.000000    0.000000    0.000000 )
UB fit with 325 obs out of 1201 (total:1201,skipped:0) (27.06%)
    unit cell:
      10.897(9) 15.565(11) 18.953(9)       
      73.58(5)  77.41(5)   80.45(6)  
      V = 2991(3) 
um TTT end at 0.332130 seconds
No results found in CSD
PT EWALDPRO COMMAND: um ttt
um ttt
UM TTT - Duisenberg-like algorithm lattice finding - Rigaku Oxford Diffraction 2004-2024 (version: 1.6)

UM TTT INFO: random number seed 1726743972!
UM TTT INFO: Expected lattice sizes: min=2.000 max=120.000
UM TTT INFO: The intermediate cell results can be recalled from the UM TTTRINGBUFFER. All best cell results carry a consecutive solution number. The ring buffer is limited to 140 entries
UM TTTSOLUTION  1:   1 69(sub) 177(all), mP(35, 1)    7.22    4.20    8.34  90.46 103.31  90.42 pr:    245.72, r:     245.72
Peak table: 500(sub) 1201(all)
Best cell:    69 indexed, Niggli mP(35, 1):     7.22     4.20     8.34    90.46   103.31    90.42 prim:    245.72, red:     245.72
UM TTTSOLUTION  1:   2 69(sub) 177(all), mP(35, 1)    7.22    4.20    8.34  90.46 103.31  90.42 pr:    245.72, r:     245.72
Peak table: 500(sub) 1201(all)
Best cell:    69 indexed, Niggli mP(35, 1):     7.22     4.20     8.34    90.46   103.31    90.42 prim:    245.72, red:     245.72
UM TTTSOLUTION  1:   3 69(sub) 177(all), mP(35, 1)    7.22    4.20    8.34  90.46 103.31  90.42 pr:    245.72, r:     245.72
Peak table: 500(sub) 1201(all)
Best cell:    69 indexed, Niggli mP(35, 1):     7.22     4.20     8.34    90.46   103.31    90.42 prim:    245.72, red:     245.72
UM TTTSOLUTION  1:   4 69(sub) 177(all), mP(35, 1)    7.22    4.20    8.34  90.46 103.31  90.42 pr:    245.72, r:     245.72
Peak table: 500(sub) 1201(all)
Best cell:    69 indexed, Niggli mP(35, 1):     7.22     4.20     8.34    90.46   103.31    90.42 prim:    245.72, red:     245.72
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:   5 69(sub) 177(all), mP(35, 1)    7.22    4.20    8.34  90.46 103.31  90.42 pr:    245.72, r:     245.72
Peak table: 500(sub) 1201(all)
Best cell:    69 indexed, Niggli mP(35, 1):     7.22     4.20     8.34    90.46   103.31    90.42 prim:    245.72, red:     245.72
UM TTTSOLUTION  1:   6 69(sub) 177(all), mP(35, 1)    7.22    4.20    8.34  90.46 103.31  90.42 pr:    245.72, r:     245.72
Peak table: 500(sub) 1201(all)
Best cell:    69 indexed, Niggli mP(35, 1):     7.22     4.20     8.34    90.46   103.31    90.42 prim:    245.72, red:     245.72
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:   7 69(sub) 177(all), mP(35, 1)    7.22    4.20    8.34  90.46 103.31  90.42 pr:    245.72, r:     245.72
Peak table: 500(sub) 1201(all)
Best cell:    69 indexed, Niggli mP(35, 1):     7.22     4.20     8.34    90.46   103.31    90.42 prim:    245.72, red:     245.72
UM TTTSOLUTION  1:   8 69(sub) 177(all), mP(35, 1)    7.22    4.20    8.34  90.46 103.31  90.42 pr:    245.72, r:     245.72
Peak table: 500(sub) 1201(all)
Best cell:    69 indexed, Niggli mP(35, 1):     7.22     4.20     8.34    90.46   103.31    90.42 prim:    245.72, red:     245.72
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:   9 69(sub) 177(all), mP(35, 1)    7.22    4.20    8.34  90.46 103.31  90.42 pr:    245.72, r:     245.72
Peak table: 500(sub) 1201(all)
Best cell:    69 indexed, Niggli mP(35, 1):     7.22     4.20     8.34    90.46   103.31    90.42 prim:    245.72, red:     245.72
UM TTTSOLUTION  1:  10 69(sub) 177(all), mP(35, 1)    7.22    4.20    8.34  90.46 103.31  90.42 pr:    245.72, r:     245.72
Peak table: 500(sub) 1201(all)
Best cell:    69 indexed, Niggli mP(35, 1):     7.22     4.20     8.34    90.46   103.31    90.42 prim:    245.72, red:     245.72
Make subset: 0.00024
Make T-vectors: 0.05905
Make unit cell: 0.05164
UM TTT INFO: Volume check
Primitive unit cell refinement volume check
   UB - matrix:
       0.002802    0.000992    0.002391   (  0.000144    0.000012    0.000011 )
      -0.003214    0.001023    0.001891   (  0.000154    0.000013    0.000012 )
      -0.000131   -0.003316    0.000519   (  0.000126    0.000010    0.000010 )
   M - matrix:
       0.000018   -0.000000    0.000001   (  0.000001    0.000000    0.000000 )
      -0.000000    0.000013    0.000003   (  0.000000    0.000000    0.000000 )
       0.000001    0.000003    0.000010   (  0.000000    0.000000    0.000000 )
    unit cell:
        5.89(15)  7.15(4)  8.35(18)       
      103(1)     93(2)    89(1)     
      V = 342(12) 
   UB - matrix:
       0.002143    0.001041    0.002441   (  0.000089    0.000008    0.000008 )
      -0.002547    0.000952    0.001830   (  0.000093    0.000008    0.000008 )
      -0.000016   -0.003338    0.000511   (  0.000100    0.000009    0.000009 )
   M - matrix:
       0.000011   -0.000000    0.000001   (  0.000001    0.000000    0.000000 )
      -0.000000    0.000013    0.000003   (  0.000000    0.000000    0.000000 )
       0.000001    0.000003    0.000010   (  0.000000    0.000000    0.000000 )
    unit cell:
        7.55(15)  7.12(3)  8.35(15)       
      103(1)     93(2)    89(1)     
      V = 436(12) 
   UB - matrix:
       0.001770    0.001062    0.002469   (  0.000080    0.000007    0.000007 )
      -0.002233    0.000915    0.001793   (  0.000070    0.000007    0.000007 )
       0.000082   -0.003356    0.000502   (  0.000101    0.000009    0.000009 )
   M - matrix:
       0.000008   -0.000000    0.000000   (  0.000000    0.000000    0.000000 )
      -0.000000    0.000013    0.000003   (  0.000000    0.000000    0.000000 )
       0.000000    0.000003    0.000010   (  0.000000    0.000000    0.000000 )
    unit cell:
        8.83(17)  7.10(3)  8.35(15)       
      103(1)     93(2)    87(2)     
      V = 508(13) 
UM TTT INFO: Smaller volume found! Before: 507.98 after: 26.45
UB fit with 132 obs out of 1201 (total:1201,skipped:0) (10.99%)
   UB - matrix:
      -0.007677    0.002828   -0.000383   (  0.000080    0.000007    0.000007 )
       0.005626    0.007758    0.000040   (  0.000070    0.000007    0.000007 )
      -0.004258   -0.003353   -0.008015   (  0.000101    0.000009    0.000009 )
   M - matrix:
       0.000103    0.000036    0.000032   (  0.000003    0.000002    0.000001 )
       0.000036    0.000079    0.000025   (  0.000002    0.000001    0.000001 )
       0.000032    0.000025    0.000058   (  0.000001    0.000001    0.000001 )
    unit cell:
        2.83(4)   3.18(4)   3.74(2)       
      104.4(10) 108(1)    107(1)    
      V = 28.5(5) 
UM TTT INFO: Updated best solution
UM TTTSOLUTION 1:  10 55(sub) 132(all), aP(44, 0)    2.79    3.14    3.59 103.42 110.73 105.80 pr:     26.45, r:      26.45
Primitive unit cell refinement
UB fit with 132 obs out of 1201 (total:1201,skipped:0) (10.99%)
   UB - matrix:
      -0.007677    0.002828   -0.000383   (  0.000080    0.000007    0.000007 )
       0.005626    0.007758    0.000040   (  0.000070    0.000007    0.000007 )
      -0.004258   -0.003353   -0.008015   (  0.000101    0.000009    0.000009 )
   M - matrix:
       0.000103    0.000036    0.000032   (  0.000003    0.000002    0.000001 )
       0.000036    0.000079    0.000025   (  0.000002    0.000001    0.000001 )
       0.000032    0.000025    0.000058   (  0.000001    0.000001    0.000001 )
    unit cell:
        2.83(4)   3.18(4)   3.74(2)       
      104.4(10) 108(1)    107(1)    
      V = 28.5(5) 
   UB - matrix:
      -0.007254    0.003056   -0.000224   (  0.000119    0.000049    0.000024 )
       0.005920    0.007630   -0.000012   (  0.000193    0.000080    0.000039 )
      -0.003950   -0.003414   -0.007587   (  0.000166    0.000069    0.000033 )
   M - matrix:
       0.000103    0.000036    0.000032   (  0.000003    0.000002    0.000001 )
       0.000036    0.000079    0.000025   (  0.000002    0.000001    0.000001 )
       0.000032    0.000025    0.000058   (  0.000001    0.000001    0.000001 )
UB fit with 140 obs out of 1201 (total:1201,skipped:0) (11.66%)
    unit cell:
        2.83(4)   3.18(4)   3.74(2)       
      104.4(10) 108(1)    107(1)    
      V = 28.5(5) 
um TTT end at 0.279225 seconds
No results found in CSD
PT EWALDPRO COMMAND: um ttt
um ttt
UM TTT - Duisenberg-like algorithm lattice finding - Rigaku Oxford Diffraction 2004-2024 (version: 1.6)

UM TTT INFO: random number seed 1726743975!
UM TTT INFO: Expected lattice sizes: min=2.000 max=120.000
UM TTT INFO: The intermediate cell results can be recalled from the UM TTTRINGBUFFER. All best cell results carry a consecutive solution number. The ring buffer is limited to 140 entries
UM TTTSOLUTION  1:   1 28(sub) 99(all), aP(31, 0)    5.02    5.71    8.18  84.57  76.02  77.35 pr:    221.49, r:     221.49
UM TTTSOLUTION  2:   2 26(sub) 93(all), aP(31, 0)    4.64    5.22    8.20  81.90  73.66  87.80 pr:    188.88, r:     188.88
Peak table: 500(sub) 1201(all)
Best cell:    28 indexed, Niggli aP(31, 0):     5.02     5.71     8.18    84.57    76.02    77.35 prim:    221.49, red:     221.49
UM TTTSOLUTION  1:   3 50(sub) 174(all), aP(31, 0)    5.54    7.94   17.59  84.59  87.93  74.63 pr:    742.14, r:     742.14
UM TTTSOLUTION  2:   4 55(sub) 152(all), aP(31, 0)    6.08    8.10   17.56  85.83  86.99  69.28 pr:    805.45, r:     805.45
UM TTTSOLUTION  3:   5 46(sub) 148(all), aP(31, 0)    5.25    7.90   16.52  87.58  87.65  72.93 pr:    653.42, r:     653.42
UM TTTSOLUTION  4:   6 49(sub) 136(all), aP(44, 0)    6.59    7.99   18.48  92.80  98.74 106.61 pr:    917.60, r:     917.60
UM TTTSOLUTION  5:   7 55(sub) 107(all), oC(40, 4)    7.09   22.76    2.10  89.41  89.51  90.55 pr:    169.56, r:     339.13
Peak table: 500(sub) 1201(all)
Best cell:    50 indexed, Niggli aP(31, 0):     5.54     7.94    17.59    84.59    87.93    74.63 prim:    742.14, red:     742.14
UM TTTSOLUTION  1:   8 50(sub) 174(all), aP(31, 0)    5.54    7.94   17.59  84.59  87.93  74.63 pr:    742.14, r:     742.14
UM TTTSOLUTION  2:   9 55(sub) 152(all), aP(31, 0)    6.08    8.10   17.56  85.83  86.99  69.28 pr:    805.45, r:     805.45
UM TTTSOLUTION  3:  10 46(sub) 148(all), aP(31, 0)    5.25    7.90   16.52  87.58  87.65  72.93 pr:    653.42, r:     653.42
UM TTTSOLUTION  4:  11 49(sub) 136(all), aP(44, 0)    6.59    7.99   18.48  92.80  98.74 106.61 pr:    917.60, r:     917.60
UM TTTSOLUTION  5:  12 55(sub) 107(all), oC(40, 4)    7.09   22.76    2.10  89.41  89.51  90.55 pr:    169.56, r:     339.13
Peak table: 500(sub) 1201(all)
Best cell:    50 indexed, Niggli aP(31, 0):     5.54     7.94    17.59    84.59    87.93    74.63 prim:    742.14, red:     742.14
UM TTTSOLUTION  1:  13 48(sub) 168(all), aP(44, 0)    5.03    6.34    7.87  92.95 107.30 107.84 pr:    225.39, r:     225.39
UM TTTSOLUTION  2:  14 50(sub) 174(all), aP(31, 0)    5.54    7.94   17.59  84.59  87.93  74.63 pr:    742.14, r:     742.14
UM TTTSOLUTION  3:  15 55(sub) 152(all), aP(31, 0)    6.08    8.10   17.56  85.83  86.99  69.28 pr:    805.45, r:     805.45
UM TTTSOLUTION  4:  16 49(sub) 136(all), aP(44, 0)    6.59    7.99   18.48  92.80  98.74 106.61 pr:    917.60, r:     917.60
UM TTTSOLUTION  5:  17 55(sub) 107(all), oC(40, 4)    7.09   22.76    2.10  89.41  89.51  90.55 pr:    169.56, r:     339.13
Peak table: 500(sub) 1201(all)
Best cell:    48 indexed, Niggli aP(44, 0):     5.03     6.34     7.87    92.95   107.30   107.84 prim:    225.39, red:     225.39
UM TTTSOLUTION  1:  18 48(sub) 168(all), aP(44, 0)    5.03    6.34    7.87  92.95 107.30 107.84 pr:    225.39, r:     225.39
UM TTTSOLUTION  2:  19 50(sub) 174(all), aP(31, 0)    5.54    7.94   17.59  84.59  87.93  74.63 pr:    742.14, r:     742.14
UM TTTSOLUTION  3:  20 55(sub) 152(all), aP(31, 0)    6.08    8.10   17.56  85.83  86.99  69.28 pr:    805.45, r:     805.45
UM TTTSOLUTION  4:  21 49(sub) 136(all), aP(44, 0)    6.59    7.99   18.48  92.80  98.74 106.61 pr:    917.60, r:     917.60
UM TTTSOLUTION  5:  22 55(sub) 107(all), oC(40, 4)    7.09   22.76    2.10  89.41  89.51  90.55 pr:    169.56, r:     339.13
Peak table: 500(sub) 1201(all)
Best cell:    48 indexed, Niggli aP(44, 0):     5.03     6.34     7.87    92.95   107.30   107.84 prim:    225.39, red:     225.39
UM TTTSOLUTION  1:  23 92(sub) 307(all), aP(31, 0)    6.56   10.61   15.53  73.45  79.53  74.37 pr:    991.55, r:     991.55
Peak table: 500(sub) 1201(all)
Best cell:    92 indexed, Niggli aP(31, 0):     6.56    10.61    15.53    73.45    79.53    74.37 prim:    991.55, red:     991.55
UM TTTSOLUTION  1:  24 92(sub) 307(all), aP(31, 0)    6.56   10.61   15.53  73.45  79.53  74.37 pr:    991.55, r:     991.55
Peak table: 500(sub) 1201(all)
Best cell:    92 indexed, Niggli aP(31, 0):     6.56    10.61    15.53    73.45    79.53    74.37 prim:    991.55, red:     991.55
UM TTTSOLUTION  1:  25 92(sub) 307(all), aP(31, 0)    6.56   10.61   15.53  73.45  79.53  74.37 pr:    991.55, r:     991.55
Peak table: 500(sub) 1201(all)
Best cell:    92 indexed, Niggli aP(31, 0):     6.56    10.61    15.53    73.45    79.53    74.37 prim:    991.55, red:     991.55
UM TTTSOLUTION  1:  26 92(sub) 307(all), aP(31, 0)    6.56   10.61   15.53  73.45  79.53  74.37 pr:    991.55, r:     991.55
Peak table: 500(sub) 1201(all)
Best cell:    92 indexed, Niggli aP(31, 0):     6.56    10.61    15.53    73.45    79.53    74.37 prim:    991.55, red:     991.55
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  27 92(sub) 307(all), aP(31, 0)    6.56   10.61   15.53  73.45  79.53  74.37 pr:    991.55, r:     991.55
UM TTTSOLUTION  2:  28 80(sub) 188(all), aP(31, 0)    5.82    7.24    7.69  75.35  76.77  72.57 pr:    295.10, r:     295.10
UM TTTSOLUTION  3:  29 67(sub) 174(all), aP(31, 0)    5.94    7.54    7.75  79.58  81.95  78.13 pr:    332.04, r:     332.04
Peak table: 500(sub) 1201(all)
Best cell:    92 indexed, Niggli aP(31, 0):     6.56    10.61    15.53    73.45    79.53    74.37 prim:    991.55, red:     991.55
UM TTTSOLUTION  1:  30 92(sub) 307(all), aP(31, 0)    6.56   10.61   15.53  73.45  79.53  74.37 pr:    991.55, r:     991.55
UM TTTSOLUTION  2:  31 80(sub) 188(all), aP(31, 0)    5.82    7.24    7.69  75.35  76.77  72.57 pr:    295.10, r:     295.10
UM TTTSOLUTION  3:  32 67(sub) 174(all), aP(31, 0)    5.94    7.54    7.75  79.58  81.95  78.13 pr:    332.04, r:     332.04
Peak table: 500(sub) 1201(all)
Best cell:    92 indexed, Niggli aP(31, 0):     6.56    10.61    15.53    73.45    79.53    74.37 prim:    991.55, red:     991.55
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  33 92(sub) 307(all), aP(31, 0)    6.56   10.61   15.53  73.45  79.53  74.37 pr:    991.55, r:     991.55
UM TTTSOLUTION  2:  34 80(sub) 188(all), aP(31, 0)    5.82    7.24    7.69  75.35  76.77  72.57 pr:    295.10, r:     295.10
UM TTTSOLUTION  3:  35 67(sub) 174(all), aP(31, 0)    5.94    7.54    7.75  79.58  81.95  78.13 pr:    332.04, r:     332.04
Peak table: 500(sub) 1201(all)
Best cell:    92 indexed, Niggli aP(31, 0):     6.56    10.61    15.53    73.45    79.53    74.37 prim:    991.55, red:     991.55
UM TTTSOLUTION  1:  36 92(sub) 307(all), aP(31, 0)    6.56   10.61   15.53  73.45  79.53  74.37 pr:    991.55, r:     991.55
UM TTTSOLUTION  2:  37 80(sub) 188(all), aP(31, 0)    5.82    7.24    7.69  75.35  76.77  72.57 pr:    295.10, r:     295.10
UM TTTSOLUTION  3:  38 67(sub) 174(all), aP(31, 0)    5.94    7.54    7.75  79.58  81.95  78.13 pr:    332.04, r:     332.04
Peak table: 500(sub) 1201(all)
Best cell:    92 indexed, Niggli aP(31, 0):     6.56    10.61    15.53    73.45    79.53    74.37 prim:    991.55, red:     991.55
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  39 92(sub) 307(all), aP(31, 0)    6.56   10.61   15.53  73.45  79.53  74.37 pr:    991.55, r:     991.55
UM TTTSOLUTION  2:  40 80(sub) 188(all), aP(31, 0)    5.82    7.24    7.69  75.35  76.77  72.57 pr:    295.10, r:     295.10
UM TTTSOLUTION  3:  41 67(sub) 174(all), aP(31, 0)    5.94    7.54    7.75  79.58  81.95  78.13 pr:    332.04, r:     332.04
Peak table: 500(sub) 1201(all)
Best cell:    92 indexed, Niggli aP(31, 0):     6.56    10.61    15.53    73.45    79.53    74.37 prim:    991.55, red:     991.55
UM TTTSOLUTION  1:  42 92(sub) 307(all), aP(31, 0)    6.56   10.61   15.53  73.45  79.53  74.37 pr:    991.55, r:     991.55
UM TTTSOLUTION  2:  43 80(sub) 188(all), aP(31, 0)    5.82    7.24    7.69  75.35  76.77  72.57 pr:    295.10, r:     295.10
UM TTTSOLUTION  3:  44 67(sub) 174(all), aP(31, 0)    5.94    7.54    7.75  79.58  81.95  78.13 pr:    332.04, r:     332.04
Peak table: 500(sub) 1201(all)
Best cell:    92 indexed, Niggli aP(31, 0):     6.56    10.61    15.53    73.45    79.53    74.37 prim:    991.55, red:     991.55
Make subset: 0.00024
Make T-vectors: 0.09231
Make unit cell: 0.13837
UM TTT INFO: Volume check
Primitive unit cell refinement volume check
   UB - matrix:
      -0.000604    0.002252   -0.001109   (  0.000017    0.000006    0.000005 )
       0.003481    0.000316    0.000199   (  0.000017    0.000006    0.000005 )
       0.001757   -0.001100   -0.001263   (  0.000016    0.000006    0.000004 )
   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:
       6.65(3) 10.62(3) 15.59(4)       
      73.6(3)  78.9(3)  74.8(3)  
      V = 1010(6) 
   UB - matrix:
      -0.000590    0.002246   -0.001107   (  0.000016    0.000006    0.000004 )
       0.003446    0.000331    0.000190   (  0.000018    0.000007    0.000005 )
       0.001752   -0.001099   -0.001264   (  0.000016    0.000006    0.000004 )
   M - matrix:
       0.000015   -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:
       6.71(3) 10.62(3) 15.61(5)       
      73.7(3)  78.5(3)  75.1(3)  
      V = 1021(6) 
   UB - matrix:
      -0.000576    0.002240   -0.001105   (  0.000017    0.000006    0.000004 )
       0.003418    0.000342    0.000184   (  0.000020    0.000007    0.000005 )
       0.001743   -0.001096   -0.001266   (  0.000017    0.000006    0.000005 )
   M - matrix:
       0.000015   -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:
       6.76(4) 10.62(3) 15.63(5)       
      73.8(3)  78.2(4)  75.4(4)  
      V = 1031(7) 
UM TTT INFO: No smaller volume found
Primitive unit cell refinement
UB fit with 305 obs out of 1201 (total:1201,skipped:0) (25.40%)
   UB - matrix:
      -0.000634    0.002259   -0.001109   (  0.000003    0.000002    0.000001 )
       0.003529    0.000302    0.000208   (  0.000002    0.000002    0.000001 )
       0.001754   -0.001098   -0.001263   (  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:
       6.566(5) 10.619(8) 15.551(13)       
      73.62(7)  79.56(7)  74.62(7)   
      V = 996(1) 
   UB - matrix:
      -0.000636    0.002260   -0.001110   (  0.000003    0.000002    0.000001 )
       0.003528    0.000303    0.000208   (  0.000002    0.000002    0.000001 )
       0.001752   -0.001098   -0.001262   (  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 )
UB fit with 306 obs out of 1201 (total:1201,skipped:0) (25.48%)
    unit cell:
       6.567(5) 10.616(8) 15.553(12)       
      73.59(7)  79.58(6)  74.61(7)   
      V = 996(1) 
um TTT end at 0.403941 seconds
No results found in CSD
PT EWALDPRO COMMAND: um ttt
um ttt
UM TTT - Duisenberg-like algorithm lattice finding - Rigaku Oxford Diffraction 2004-2024 (version: 1.6)

UM TTT INFO: random number seed 1726743979!
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) 1201(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
UM TTTSOLUTION  1:   1 44(sub) 165(all), aP(44, 0)    3.58    6.84    7.60  92.55  94.01 101.48 pr:    181.61, r:     181.61
UM TTTSOLUTION  2:   2 48(sub) 163(all), aP(31, 0)    4.79    6.56    8.07  87.63  77.46  79.21 pr:    243.20, r:     243.20
UM TTTSOLUTION  3:   3 49(sub) 139(all), aP(31, 0)    4.13    6.12    8.69  81.69  80.30  73.57 pr:    206.59, r:     206.59
Peak table: 500(sub) 1201(all)
Best cell:    44 indexed, Niggli aP(44, 0):     3.58     6.84     7.60    92.55    94.01   101.48 prim:    181.61, red:     181.61
UM TTTSOLUTION  1:   4 44(sub) 165(all), aP(44, 0)    3.58    6.84    7.60  92.55  94.01 101.48 pr:    181.61, r:     181.61
UM TTTSOLUTION  2:   5 48(sub) 163(all), aP(31, 0)    4.79    6.56    8.07  87.63  77.46  79.21 pr:    243.20, r:     243.20
UM TTTSOLUTION  3:   6 49(sub) 139(all), aP(31, 0)    4.13    6.12    8.69  81.69  80.30  73.57 pr:    206.59, r:     206.59
Peak table: 500(sub) 1201(all)
Best cell:    44 indexed, Niggli aP(44, 0):     3.58     6.84     7.60    92.55    94.01   101.48 prim:    181.61, red:     181.61
UM TTTSOLUTION  1:   7 44(sub) 165(all), aP(44, 0)    3.58    6.84    7.60  92.55  94.01 101.48 pr:    181.61, r:     181.61
UM TTTSOLUTION  2:   8 48(sub) 163(all), aP(31, 0)    4.79    6.56    8.07  87.63  77.46  79.21 pr:    243.20, r:     243.20
UM TTTSOLUTION  3:   9 49(sub) 139(all), aP(31, 0)    4.13    6.12    8.69  81.69  80.30  73.57 pr:    206.59, r:     206.59
Peak table: 500(sub) 1201(all)
Best cell:    44 indexed, Niggli aP(44, 0):     3.58     6.84     7.60    92.55    94.01   101.48 prim:    181.61, red:     181.61
UM TTTSOLUTION  1:  10 48(sub) 163(all), aP(31, 0)    4.79    6.56    8.07  87.63  77.46  79.21 pr:    243.20, r:     243.20
UM TTTSOLUTION  2:  11 49(sub) 141(all), aP(31, 0)    3.91    6.28    8.64  81.32  80.03  73.46 pr:    199.01, r:     199.01
UM TTTSOLUTION  3:  12 49(sub) 139(all), aP(31, 0)    4.13    6.12    8.69  81.69  80.30  73.57 pr:    206.59, r:     206.59
Peak table: 500(sub) 1201(all)
Best cell:    48 indexed, Niggli aP(31, 0):     4.79     6.56     8.07    87.63    77.46    79.21 prim:    243.20, red:     243.20
UM TTTSOLUTION  1:  13 35(sub) 159(all), aP(44, 0)    3.60    6.55    7.49  95.63  92.50  97.56 pr:    174.23, r:     174.23
UM TTTSOLUTION  2:  14 48(sub) 163(all), aP(31, 0)    4.79    6.56    8.07  87.63  77.46  79.21 pr:    243.20, r:     243.20
UM TTTSOLUTION  3:  15 49(sub) 141(all), aP(31, 0)    3.91    6.28    8.64  81.32  80.03  73.46 pr:    199.01, r:     199.01
UM TTTSOLUTION  4:  16 49(sub) 139(all), aP(31, 0)    4.13    6.12    8.69  81.69  80.30  73.57 pr:    206.59, r:     206.59
Peak table: 500(sub) 1201(all)
Best cell:    35 indexed, Niggli aP(44, 0):     3.60     6.55     7.49    95.63    92.50    97.56 prim:    174.23, red:     174.23
UM TTTSOLUTION  1:  17 44(sub) 165(all), aP(44, 0)    3.58    6.84    7.60  92.55  94.01 101.48 pr:    181.61, r:     181.61
UM TTTSOLUTION  2:  18 48(sub) 163(all), aP(31, 0)    4.79    6.56    8.07  87.63  77.46  79.21 pr:    243.20, r:     243.20
UM TTTSOLUTION  3:  19 49(sub) 141(all), aP(31, 0)    3.91    6.28    8.64  81.32  80.03  73.46 pr:    199.01, r:     199.01
UM TTTSOLUTION  4:  20 49(sub) 139(all), aP(31, 0)    4.13    6.12    8.69  81.69  80.30  73.57 pr:    206.59, r:     206.59
Peak table: 500(sub) 1201(all)
Best cell:    44 indexed, Niggli aP(44, 0):     3.58     6.84     7.60    92.55    94.01   101.48 prim:    181.61, red:     181.61
UM TTTSOLUTION  1:  21 44(sub) 165(all), aP(44, 0)    3.58    6.84    7.60  92.55  94.01 101.48 pr:    181.61, r:     181.61
UM TTTSOLUTION  2:  22 48(sub) 163(all), aP(31, 0)    4.79    6.56    8.07  87.63  77.46  79.21 pr:    243.20, r:     243.20
UM TTTSOLUTION  3:  23 49(sub) 141(all), aP(31, 0)    3.91    6.28    8.64  81.32  80.03  73.46 pr:    199.01, r:     199.01
UM TTTSOLUTION  4:  24 49(sub) 139(all), aP(31, 0)    4.13    6.12    8.69  81.69  80.30  73.57 pr:    206.59, r:     206.59
Peak table: 500(sub) 1201(all)
Best cell:    44 indexed, Niggli aP(44, 0):     3.58     6.84     7.60    92.55    94.01   101.48 prim:    181.61, red:     181.61
UM TTTSOLUTION  1:  25 44(sub) 165(all), aP(44, 0)    3.58    6.84    7.60  92.55  94.01 101.48 pr:    181.61, r:     181.61
UM TTTSOLUTION  2:  26 48(sub) 163(all), aP(31, 0)    4.79    6.56    8.07  87.63  77.46  79.21 pr:    243.20, r:     243.20
UM TTTSOLUTION  3:  27 49(sub) 141(all), aP(31, 0)    3.91    6.28    8.64  81.32  80.03  73.46 pr:    199.01, r:     199.01
UM TTTSOLUTION  4:  28 49(sub) 139(all), aP(31, 0)    4.13    6.12    8.69  81.69  80.30  73.57 pr:    206.59, r:     206.59
Peak table: 500(sub) 1201(all)
Best cell:    44 indexed, Niggli aP(44, 0):     3.58     6.84     7.60    92.55    94.01   101.48 prim:    181.61, red:     181.61
UM TTTSOLUTION  1:  29 44(sub) 165(all), aP(44, 0)    3.58    6.84    7.60  92.55  94.01 101.48 pr:    181.61, r:     181.61
UM TTTSOLUTION  2:  30 48(sub) 163(all), aP(31, 0)    4.79    6.56    8.07  87.63  77.46  79.21 pr:    243.20, r:     243.20
UM TTTSOLUTION  3:  31 49(sub) 141(all), aP(31, 0)    3.91    6.28    8.64  81.32  80.03  73.46 pr:    199.01, r:     199.01
UM TTTSOLUTION  4:  32 49(sub) 139(all), aP(31, 0)    4.13    6.12    8.69  81.69  80.30  73.57 pr:    206.59, r:     206.59
Peak table: 500(sub) 1201(all)
Best cell:    44 indexed, Niggli aP(44, 0):     3.58     6.84     7.60    92.55    94.01   101.48 prim:    181.61, red:     181.61
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  33 44(sub) 165(all), aP(44, 0)    3.58    6.84    7.60  92.55  94.01 101.48 pr:    181.61, r:     181.61
UM TTTSOLUTION  2:  34 48(sub) 163(all), aP(31, 0)    4.79    6.56    8.07  87.63  77.46  79.21 pr:    243.20, r:     243.20
UM TTTSOLUTION  3:  35 49(sub) 141(all), aP(31, 0)    3.91    6.28    8.64  81.32  80.03  73.46 pr:    199.01, r:     199.01
UM TTTSOLUTION  4:  36 49(sub) 139(all), aP(31, 0)    4.13    6.12    8.69  81.69  80.30  73.57 pr:    206.59, r:     206.59
Peak table: 500(sub) 1201(all)
Best cell:    44 indexed, Niggli aP(44, 0):     3.58     6.84     7.60    92.55    94.01   101.48 prim:    181.61, red:     181.61
UM TTTSOLUTION  1:  37 44(sub) 165(all), aP(44, 0)    3.58    6.84    7.60  92.55  94.01 101.48 pr:    181.61, r:     181.61
UM TTTSOLUTION  2:  38 48(sub) 163(all), aP(31, 0)    4.79    6.56    8.07  87.63  77.46  79.21 pr:    243.20, r:     243.20
UM TTTSOLUTION  3:  39 49(sub) 141(all), aP(31, 0)    3.91    6.28    8.64  81.32  80.03  73.46 pr:    199.01, r:     199.01
UM TTTSOLUTION  4:  40 49(sub) 139(all), aP(31, 0)    4.13    6.12    8.69  81.69  80.30  73.57 pr:    206.59, r:     206.59
Peak table: 500(sub) 1201(all)
Best cell:    44 indexed, Niggli aP(44, 0):     3.58     6.84     7.60    92.55    94.01   101.48 prim:    181.61, red:     181.61
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  41 44(sub) 165(all), aP(44, 0)    3.58    6.84    7.60  92.55  94.01 101.48 pr:    181.61, r:     181.61
UM TTTSOLUTION  2:  42 48(sub) 163(all), aP(31, 0)    4.79    6.56    8.07  87.63  77.46  79.21 pr:    243.20, r:     243.20
UM TTTSOLUTION  3:  43 49(sub) 141(all), aP(31, 0)    3.91    6.28    8.64  81.32  80.03  73.46 pr:    199.01, r:     199.01
UM TTTSOLUTION  4:  44 49(sub) 139(all), aP(31, 0)    4.13    6.12    8.69  81.69  80.30  73.57 pr:    206.59, r:     206.59
Peak table: 500(sub) 1201(all)
Best cell:    44 indexed, Niggli aP(44, 0):     3.58     6.84     7.60    92.55    94.01   101.48 prim:    181.61, red:     181.61
UM TTTSOLUTION  1:  45 44(sub) 165(all), aP(44, 0)    3.58    6.84    7.60  92.55  94.01 101.48 pr:    181.61, r:     181.61
UM TTTSOLUTION  2:  46 48(sub) 163(all), aP(31, 0)    4.79    6.56    8.07  87.63  77.46  79.21 pr:    243.20, r:     243.20
UM TTTSOLUTION  3:  47 49(sub) 141(all), aP(31, 0)    3.91    6.28    8.64  81.32  80.03  73.46 pr:    199.01, r:     199.01
UM TTTSOLUTION  4:  48 49(sub) 139(all), aP(31, 0)    4.13    6.12    8.69  81.69  80.30  73.57 pr:    206.59, r:     206.59
Peak table: 500(sub) 1201(all)
Best cell:    44 indexed, Niggli aP(44, 0):     3.58     6.84     7.60    92.55    94.01   101.48 prim:    181.61, red:     181.61
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  49 44(sub) 165(all), aP(44, 0)    3.58    6.84    7.60  92.55  94.01 101.48 pr:    181.61, r:     181.61
UM TTTSOLUTION  2:  50 48(sub) 163(all), aP(31, 0)    4.79    6.56    8.07  87.63  77.46  79.21 pr:    243.20, r:     243.20
UM TTTSOLUTION  3:  51 49(sub) 141(all), aP(31, 0)    3.91    6.28    8.64  81.32  80.03  73.46 pr:    199.01, r:     199.01
UM TTTSOLUTION  4:  52 49(sub) 139(all), aP(31, 0)    4.13    6.12    8.69  81.69  80.30  73.57 pr:    206.59, r:     206.59
Peak table: 500(sub) 1201(all)
Best cell:    44 indexed, Niggli aP(44, 0):     3.58     6.84     7.60    92.55    94.01   101.48 prim:    181.61, red:     181.61
UM TTTSOLUTION  1:  53 44(sub) 165(all), aP(44, 0)    3.58    6.84    7.60  92.55  94.01 101.48 pr:    181.61, r:     181.61
UM TTTSOLUTION  2:  54 48(sub) 163(all), aP(31, 0)    4.79    6.56    8.07  87.63  77.46  79.21 pr:    243.20, r:     243.20
UM TTTSOLUTION  3:  55 49(sub) 141(all), aP(31, 0)    3.91    6.28    8.64  81.32  80.03  73.46 pr:    199.01, r:     199.01
UM TTTSOLUTION  4:  56 49(sub) 139(all), aP(31, 0)    4.13    6.12    8.69  81.69  80.30  73.57 pr:    206.59, r:     206.59
Peak table: 500(sub) 1201(all)
Best cell:    44 indexed, Niggli aP(44, 0):     3.58     6.84     7.60    92.55    94.01   101.48 prim:    181.61, red:     181.61
Make subset: 0.00022
Make T-vectors: 0.11490
Make unit cell: 0.13374
UM TTT INFO: Volume check
Primitive unit cell refinement volume check
   UB - matrix:
      -0.003262    0.002405    0.001087   (  0.000147    0.000018    0.000010 )
       0.005084    0.002388    0.001189   (  0.000209    0.000026    0.000015 )
      -0.000008    0.001573   -0.002923   (  0.000124    0.000016    0.000009 )
   M - matrix:
       0.000036    0.000004    0.000003   (  0.000002    0.000001    0.000000 )
       0.000004    0.000014    0.000001   (  0.000001    0.000000    0.000000 )
       0.000003    0.000001    0.000011   (  0.000000    0.000000    0.000000 )
    unit cell:
       4.26(9)  6.85(12)   7.59(6)       
      92.6(10) 97(1)     101(2)    
      V = 216(7) 
   UB - matrix:
      -0.002675    0.002482    0.001119   (  0.000109    0.000013    0.000008 )
       0.004610    0.002312    0.001173   (  0.000156    0.000019    0.000012 )
      -0.000248    0.001546   -0.002936   (  0.000112    0.000014    0.000008 )
   M - matrix:
       0.000028    0.000004    0.000003   (  0.000002    0.000000    0.000000 )
       0.000004    0.000014    0.000001   (  0.000000    0.000000    0.000000 )
       0.000003    0.000001    0.000011   (  0.000000    0.000000    0.000000 )
    unit cell:
       4.85(9)  6.86(10)  7.61(5)       
      92.6(9)  99(1)     100(1)    
      V = 245(7) 
   UB - matrix:
      -0.002161    0.002547    0.001150   (  0.000086    0.000010    0.000007 )
       0.004110    0.002240    0.001149   (  0.000125    0.000015    0.000010 )
      -0.000394    0.001531   -0.002945   (  0.000103    0.000013    0.000008 )
   M - matrix:
       0.000022    0.000003    0.000003   (  0.000001    0.000000    0.000000 )
       0.000003    0.000014    0.000001   (  0.000000    0.000000    0.000000 )
       0.000003    0.000001    0.000011   (  0.000000    0.000000    0.000000 )
    unit cell:
       5.59(10)   6.86(9)  7.65(5)       
      92.4(9)   102(1)    100(1)    
      V = 282(7) 
UM TTT INFO: Smaller volume found! Before: 282.49 after: 16.98
UM TTT INFO: Volume check skipped as small volume axes <=2A (1.3670,3.6110,3.7669)
Primitive unit cell refinement
UB fit with 152 obs out of 1201 (total:1201,skipped:0) (12.66%)
   UB - matrix:
      -0.004185    0.002287    0.001034   (  0.000086    0.000010    0.000007 )
       0.005822    0.002495    0.001228   (  0.000125    0.000015    0.000010 )
       0.000310    0.001612   -0.002905   (  0.000103    0.000013    0.000008 )
   M - matrix:
       0.000054    0.000007    0.000003   (  0.000001    0.000000    0.000000 )
       0.000007    0.000014    0.000001   (  0.000000    0.000000    0.000000 )
       0.000003    0.000001    0.000012   (  0.000000    0.000000    0.000000 )
    unit cell:
       3.55(3)  7.02(5)   7.43(4)       
      94.2(5)  95.5(5)  103.8(7)  
      V = 178(2) 
   UB - matrix:
      -0.004190    0.002212    0.000993   (  0.000055    0.000034    0.000018 )
       0.006017    0.002596    0.001293   (  0.000060    0.000036    0.000020 )
       0.000236    0.001436   -0.002995   (  0.000034    0.000021    0.000011 )
   M - matrix:
       0.000054    0.000007    0.000003   (  0.000001    0.000000    0.000000 )
       0.000007    0.000014    0.000001   (  0.000000    0.000000    0.000000 )
       0.000003    0.000001    0.000012   (  0.000000    0.000000    0.000000 )
UB fit with 165 obs out of 1201 (total:1201,skipped:0) (13.74%)
    unit cell:
       3.55(3)  7.02(5)   7.43(4)       
      94.2(5)  95.5(5)  103.8(7)  
      V = 178(2) 
um TTT end at 0.394813 seconds
No results found in CSD
PT EWALDPRO COMMAND: um ttt
um ttt
UM TTT - Duisenberg-like algorithm lattice finding - Rigaku Oxford Diffraction 2004-2024 (version: 1.6)

UM TTT INFO: random number seed 1726743981!
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) 1201(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
UM TTTSOLUTION  1:   1 42(sub) 91(all), aP(44, 0)    4.34    5.42    6.92 106.04  96.87  94.00 pr:    154.65, r:     154.65
UM TTTSOLUTION  2:   2 37(sub) 83(all), aP(31, 0)    4.43    4.64    7.14  71.32  83.71  86.26 pr:    138.13, r:     138.13
UM TTTSOLUTION  3:   3 37(sub) 81(all), mP(34, 1)    4.00    4.86    4.71  90.90 105.47  89.87 pr:     88.11, r:      88.11
UM TTTSOLUTION  4:   4 29(sub) 65(all), aP(31, 0)    4.14    5.05    5.29  81.16  76.10  67.88 pr:     99.10, r:      99.10
Peak table: 500(sub) 1201(all)
Best cell:    42 indexed, Niggli aP(44, 0):     4.34     5.42     6.92   106.04    96.87    94.00 prim:    154.65, red:     154.65
UM TTTSOLUTION  1:   5 42(sub) 91(all), aP(44, 0)    4.34    5.42    6.92 106.04  96.87  94.00 pr:    154.65, r:     154.65
UM TTTSOLUTION  2:   6 37(sub) 83(all), aP(31, 0)    4.43    4.64    7.14  71.32  83.71  86.26 pr:    138.13, r:     138.13
UM TTTSOLUTION  3:   7 37(sub) 81(all), mP(34, 1)    4.00    4.86    4.71  90.90 105.47  89.87 pr:     88.11, r:      88.11
UM TTTSOLUTION  4:   8 29(sub) 65(all), aP(31, 0)    4.14    5.05    5.29  81.16  76.10  67.88 pr:     99.10, r:      99.10
Peak table: 500(sub) 1201(all)
Best cell:    42 indexed, Niggli aP(44, 0):     4.34     5.42     6.92   106.04    96.87    94.00 prim:    154.65, red:     154.65
UM TTTSOLUTION  1:   9 42(sub) 91(all), aP(44, 0)    4.34    5.42    6.92 106.04  96.87  94.00 pr:    154.65, r:     154.65
UM TTTSOLUTION  2:  10 37(sub) 83(all), aP(31, 0)    4.43    4.64    7.14  71.32  83.71  86.26 pr:    138.13, r:     138.13
UM TTTSOLUTION  3:  11 37(sub) 81(all), mP(34, 1)    4.00    4.86    4.71  90.90 105.47  89.87 pr:     88.11, r:      88.11
UM TTTSOLUTION  4:  12 29(sub) 65(all), aP(31, 0)    4.14    5.05    5.29  81.16  76.10  67.88 pr:     99.10, r:      99.10
Peak table: 500(sub) 1201(all)
Best cell:    42 indexed, Niggli aP(44, 0):     4.34     5.42     6.92   106.04    96.87    94.00 prim:    154.65, red:     154.65
UM TTTSOLUTION  1:  13 35(sub) 151(all), mC(28, 2)    4.01   25.08    6.32  89.36  99.70  89.76 pr:    313.80, r:     627.60
UM TTTSOLUTION  2:  14 42(sub) 91(all), aP(44, 0)    4.34    5.42    6.92 106.04  96.87  94.00 pr:    154.65, r:     154.65
UM TTTSOLUTION  3:  15 37(sub) 83(all), aP(31, 0)    4.43    4.64    7.14  71.32  83.71  86.26 pr:    138.13, r:     138.13
UM TTTSOLUTION  4:  16 37(sub) 81(all), mP(34, 1)    4.00    4.86    4.71  90.90 105.47  89.87 pr:     88.11, r:      88.11
UM TTTSOLUTION  5:  17 29(sub) 65(all), aP(31, 0)    4.14    5.05    5.29  81.16  76.10  67.88 pr:     99.10, r:      99.10
Peak table: 500(sub) 1201(all)
Best cell:    35 indexed, Niggli mC(28, 2):     4.01    25.08     6.32    89.36    99.70    89.76 prim:    313.80, red:     627.60
UM TTTSOLUTION  1:  18 35(sub) 151(all), mC(28, 2)    4.01   25.08    6.32  89.36  99.70  89.76 pr:    313.80, r:     627.60
UM TTTSOLUTION  2:  19 42(sub) 91(all), aP(44, 0)    4.34    5.42    6.92 106.04  96.87  94.00 pr:    154.65, r:     154.65
UM TTTSOLUTION  3:  20 37(sub) 83(all), aP(31, 0)    4.43    4.64    7.14  71.32  83.71  86.26 pr:    138.13, r:     138.13
UM TTTSOLUTION  4:  21 37(sub) 81(all), mP(34, 1)    4.00    4.86    4.71  90.90 105.47  89.87 pr:     88.11, r:      88.11
UM TTTSOLUTION  5:  22 29(sub) 65(all), aP(31, 0)    4.14    5.05    5.29  81.16  76.10  67.88 pr:     99.10, r:      99.10
Peak table: 500(sub) 1201(all)
Best cell:    35 indexed, Niggli mC(28, 2):     4.01    25.08     6.32    89.36    99.70    89.76 prim:    313.80, red:     627.60
UM TTTSOLUTION  1:  23 35(sub) 151(all), mC(28, 2)    4.01   25.08    6.32  89.36  99.70  89.76 pr:    313.80, r:     627.60
UM TTTSOLUTION  2:  24 42(sub) 91(all), aP(44, 0)    4.34    5.42    6.92 106.04  96.87  94.00 pr:    154.65, r:     154.65
UM TTTSOLUTION  3:  25 37(sub) 83(all), aP(31, 0)    4.43    4.64    7.14  71.32  83.71  86.26 pr:    138.13, r:     138.13
UM TTTSOLUTION  4:  26 37(sub) 81(all), mP(34, 1)    4.00    4.86    4.71  90.90 105.47  89.87 pr:     88.11, r:      88.11
UM TTTSOLUTION  5:  27 29(sub) 65(all), aP(31, 0)    4.14    5.05    5.29  81.16  76.10  67.88 pr:     99.10, r:      99.10
Peak table: 500(sub) 1201(all)
Best cell:    35 indexed, Niggli mC(28, 2):     4.01    25.08     6.32    89.36    99.70    89.76 prim:    313.80, red:     627.60
UM TTTSOLUTION  1:  28 35(sub) 151(all), mC(28, 2)    4.01   25.08    6.32  89.36  99.70  89.76 pr:    313.80, r:     627.60
UM TTTSOLUTION  2:  29 42(sub) 91(all), aP(44, 0)    4.34    5.42    6.92 106.04  96.87  94.00 pr:    154.65, r:     154.65
UM TTTSOLUTION  3:  30 37(sub) 83(all), aP(31, 0)    4.43    4.64    7.14  71.32  83.71  86.26 pr:    138.13, r:     138.13
UM TTTSOLUTION  4:  31 37(sub) 81(all), mP(34, 1)    4.00    4.86    4.71  90.90 105.47  89.87 pr:     88.11, r:      88.11
UM TTTSOLUTION  5:  32 29(sub) 65(all), aP(31, 0)    4.14    5.05    5.29  81.16  76.10  67.88 pr:     99.10, r:      99.10
Peak table: 500(sub) 1201(all)
Best cell:    35 indexed, Niggli mC(28, 2):     4.01    25.08     6.32    89.36    99.70    89.76 prim:    313.80, red:     627.60
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  33 42(sub) 91(all), aP(44, 0)    4.34    5.42    6.92 106.04  96.87  94.00 pr:    154.65, r:     154.65
Peak table: 500(sub) 1201(all)
Best cell:    42 indexed, Niggli aP(44, 0):     4.34     5.42     6.92   106.04    96.87    94.00 prim:    154.65, red:     154.65
UM TTTSOLUTION  1:  34 42(sub) 126(all), aP(44, 0)    4.16    6.46   12.89  91.23  94.94 101.89 pr:    337.14, r:     337.14
UM TTTSOLUTION  2:  35 42(sub) 91(all), aP(44, 0)    4.34    5.42    6.92 106.04  96.87  94.00 pr:    154.65, r:     154.65
Peak table: 500(sub) 1201(all)
Best cell:    42 indexed, Niggli aP(44, 0):     4.16     6.46    12.89    91.23    94.94   101.89 prim:    337.14, red:     337.14
UM TTTSOLUTION  1:  36 42(sub) 126(all), aP(44, 0)    4.16    6.46   12.89  91.23  94.94 101.89 pr:    337.14, r:     337.14
UM TTTSOLUTION  2:  37 42(sub) 91(all), aP(44, 0)    4.34    5.42    6.92 106.04  96.87  94.00 pr:    154.65, r:     154.65
Peak table: 500(sub) 1201(all)
Best cell:    42 indexed, Niggli aP(44, 0):     4.16     6.46    12.89    91.23    94.94   101.89 prim:    337.14, red:     337.14
UM TTTSOLUTION  1:  38 48(sub) 137(all), aP(44, 0)    5.24   13.18   15.41 115.13  92.13  97.95 pr:    948.56, r:     948.56
UM TTTSOLUTION  2:  39 42(sub) 126(all), aP(44, 0)    4.16    6.46   12.89  91.23  94.94 101.89 pr:    337.14, r:     337.14
UM TTTSOLUTION  3:  40 42(sub) 91(all), aP(44, 0)    4.34    5.42    6.92 106.04  96.87  94.00 pr:    154.65, r:     154.65
Peak table: 500(sub) 1201(all)
Best cell:    48 indexed, Niggli aP(44, 0):     5.24    13.18    15.41   115.13    92.13    97.95 prim:    948.56, red:     948.56
UM TTTSOLUTION  1:  41 48(sub) 137(all), aP(44, 0)    5.24   13.18   15.41 115.13  92.13  97.95 pr:    948.56, r:     948.56
UM TTTSOLUTION  2:  42 42(sub) 126(all), aP(44, 0)    4.16    6.46   12.89  91.23  94.94 101.89 pr:    337.14, r:     337.14
UM TTTSOLUTION  3:  43 42(sub) 91(all), aP(44, 0)    4.34    5.42    6.92 106.04  96.87  94.00 pr:    154.65, r:     154.65
Peak table: 500(sub) 1201(all)
Best cell:    48 indexed, Niggli aP(44, 0):     5.24    13.18    15.41   115.13    92.13    97.95 prim:    948.56, red:     948.56
UM TTTSOLUTION  1:  44 48(sub) 137(all), aP(44, 0)    5.24   13.18   15.41 115.13  92.13  97.95 pr:    948.56, r:     948.56
UM TTTSOLUTION  2:  45 42(sub) 126(all), aP(44, 0)    4.16    6.46   12.89  91.23  94.94 101.89 pr:    337.14, r:     337.14
UM TTTSOLUTION  3:  46 42(sub) 91(all), aP(44, 0)    4.34    5.42    6.92 106.04  96.87  94.00 pr:    154.65, r:     154.65
Peak table: 500(sub) 1201(all)
Best cell:    48 indexed, Niggli aP(44, 0):     5.24    13.18    15.41   115.13    92.13    97.95 prim:    948.56, red:     948.56
UM TTTSOLUTION  1:  47 48(sub) 137(all), aP(44, 0)    5.24   13.18   15.41 115.13  92.13  97.95 pr:    948.56, r:     948.56
UM TTTSOLUTION  2:  48 42(sub) 126(all), aP(44, 0)    4.16    6.46   12.89  91.23  94.94 101.89 pr:    337.14, r:     337.14
UM TTTSOLUTION  3:  49 42(sub) 91(all), aP(44, 0)    4.34    5.42    6.92 106.04  96.87  94.00 pr:    154.65, r:     154.65
Peak table: 500(sub) 1201(all)
Best cell:    48 indexed, Niggli aP(44, 0):     5.24    13.18    15.41   115.13    92.13    97.95 prim:    948.56, red:     948.56
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  50 48(sub) 137(all), aP(44, 0)    5.24   13.18   15.41 115.13  92.13  97.95 pr:    948.56, r:     948.56
UM TTTSOLUTION  2:  51 46(sub) 128(all), mP(35, 1)   13.29    4.11   14.63  90.52 115.47  90.61 pr:    722.13, r:     722.13
UM TTTSOLUTION  3:  52 42(sub) 126(all), aP(44, 0)    4.16    6.46   12.89  91.23  94.94 101.89 pr:    337.14, r:     337.14
UM TTTSOLUTION  4:  53 47(sub) 110(all), aP(44, 0)    6.60    7.53    9.44  96.64 109.16  92.17 pr:    438.38, r:     438.38
UM TTTSOLUTION  5:  54 42(sub) 91(all), aP(44, 0)    4.34    5.42    6.92 106.04  96.87  94.00 pr:    154.65, r:     154.65
Peak table: 500(sub) 1201(all)
Best cell:    48 indexed, Niggli aP(44, 0):     5.24    13.18    15.41   115.13    92.13    97.95 prim:    948.56, red:     948.56
UM TTTSOLUTION  1:  55 48(sub) 137(all), aP(44, 0)    5.24   13.18   15.41 115.13  92.13  97.95 pr:    948.56, r:     948.56
UM TTTSOLUTION  2:  56 42(sub) 126(all), aP(44, 0)    4.16    6.46   12.89  91.23  94.94 101.89 pr:    337.14, r:     337.14
UM TTTSOLUTION  3:  57 47(sub) 110(all), aP(44, 0)    6.60    7.53    9.44  96.64 109.16  92.17 pr:    438.38, r:     438.38
UM TTTSOLUTION  4:  58 42(sub) 91(all), aP(44, 0)    4.34    5.42    6.92 106.04  96.87  94.00 pr:    154.65, r:     154.65
Peak table: 500(sub) 1201(all)
Best cell:    48 indexed, Niggli aP(44, 0):     5.24    13.18    15.41   115.13    92.13    97.95 prim:    948.56, red:     948.56
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  59 48(sub) 137(all), aP(44, 0)    5.24   13.18   15.41 115.13  92.13  97.95 pr:    948.56, r:     948.56
UM TTTSOLUTION  2:  60 42(sub) 126(all), aP(44, 0)    4.16    6.46   12.89  91.23  94.94 101.89 pr:    337.14, r:     337.14
UM TTTSOLUTION  3:  61 47(sub) 110(all), aP(44, 0)    6.60    7.53    9.44  96.64 109.16  92.17 pr:    438.38, r:     438.38
UM TTTSOLUTION  4:  62 42(sub) 91(all), aP(44, 0)    4.34    5.42    6.92 106.04  96.87  94.00 pr:    154.65, r:     154.65
UM TTTSOLUTION  5:  63 37(sub) 88(all), aP(44, 0)    3.15    3.57    4.58  90.02 107.78 107.59 pr:     46.43, r:      46.43
UM TTTSOLUTION  6:  64 42(sub) 82(all), aP(31, 0)    3.13    4.02    4.62  85.30  71.76  73.18 pr:     52.95, r:      52.95
Peak table: 500(sub) 1201(all)
Best cell:    48 indexed, Niggli aP(44, 0):     5.24    13.18    15.41   115.13    92.13    97.95 prim:    948.56, red:     948.56
UM TTTSOLUTION  1:  65 48(sub) 137(all), aP(44, 0)    5.24   13.18   15.41 115.13  92.13  97.95 pr:    948.56, r:     948.56
UM TTTSOLUTION  2:  66 42(sub) 126(all), aP(44, 0)    4.16    6.46   12.89  91.23  94.94 101.89 pr:    337.14, r:     337.14
UM TTTSOLUTION  3:  67 47(sub) 110(all), aP(44, 0)    6.60    7.53    9.44  96.64 109.16  92.17 pr:    438.38, r:     438.38
UM TTTSOLUTION  4:  68 42(sub) 91(all), aP(44, 0)    4.34    5.42    6.92 106.04  96.87  94.00 pr:    154.65, r:     154.65
UM TTTSOLUTION  5:  69 37(sub) 88(all), aP(44, 0)    3.15    3.57    4.58  90.02 107.78 107.59 pr:     46.43, r:      46.43
UM TTTSOLUTION  6:  70 42(sub) 82(all), aP(31, 0)    3.13    4.02    4.62  85.30  71.76  73.18 pr:     52.95, r:      52.95
Peak table: 500(sub) 1201(all)
Best cell:    48 indexed, Niggli aP(44, 0):     5.24    13.18    15.41   115.13    92.13    97.95 prim:    948.56, red:     948.56
Make subset: 0.00021
Make T-vectors: 0.12951
Make unit cell: 0.18546
UM TTT INFO: Volume check
Primitive unit cell refinement volume check
   UB - matrix:
      -0.003403   -0.000650   -0.001220   (  0.000145    0.000012    0.000022 )
       0.002101   -0.000721   -0.001354   (  0.000102    0.000009    0.000016 )
      -0.000375   -0.001924   -0.000009   (  0.000081    0.000007    0.000012 )
   M - matrix:
       0.000016    0.000001    0.000001   (  0.000001    0.000000    0.000000 )
       0.000001    0.000005    0.000002   (  0.000000    0.000000    0.000000 )
       0.000001    0.000002    0.000003   (  0.000000    0.000000    0.000000 )
    unit cell:
        6.38(15) 13.14(7) 15.6(3)       
      116(1)     97(2)    95(1)   
      V = 1149(30) 
   UB - matrix:
      -0.002888   -0.000688   -0.001295   (  0.000177    0.000015    0.000028 )
       0.001738   -0.000690   -0.001301   (  0.000104    0.000009    0.000017 )
      -0.000123   -0.001937   -0.000053   (  0.000100    0.000009    0.000016 )
   M - matrix:
       0.000011    0.000001    0.000001   (  0.000001    0.000000    0.000000 )
       0.000001    0.000005    0.000002   (  0.000000    0.000000    0.000000 )
       0.000001    0.000002    0.000003   (  0.000000    0.000000    0.000000 )
    unit cell:
        7.7(2)  13.16(8) 15.8(4)       
      117(2)   101(2)    92(1)   
      V = 1379(60) 
   UB - matrix:
      -0.002622   -0.000709   -0.001333   (  0.000071    0.000006    0.000011 )
       0.001626   -0.000676   -0.001287   (  0.000045    0.000004    0.000007 )
      -0.000030   -0.001935   -0.000071   (  0.000065    0.000006    0.000010 )
   M - matrix:
       0.000010    0.000001    0.000001   (  0.000000    0.000000    0.000000 )
       0.000001    0.000005    0.000002   (  0.000000    0.000000    0.000000 )
       0.000001    0.000002    0.000003   (  0.000000    0.000000    0.000000 )
    unit cell:
        8.39(12)  13.24(5) 15.9(2)       
      118(1)     102(1)    90.2(9) 
      V = 1504(30) 
UM TTT INFO: No smaller volume found
Primitive unit cell refinement
UB fit with 106 obs out of 1201 (total:1201,skipped:0) (8.83%)
   UB - matrix:
      -0.004085   -0.000600   -0.001124   (  0.000071    0.000006    0.000011 )
       0.002558   -0.000755   -0.001418   (  0.000045    0.000004    0.000007 )
      -0.000655   -0.001905    0.000035   (  0.000065    0.000006    0.000010 )
   M - matrix:
       0.000023    0.000002    0.000001   (  0.000000    0.000000    0.000000 )
       0.000002    0.000005    0.000002   (  0.000000    0.000000    0.000000 )
       0.000001    0.000002    0.000003   (  0.000000    0.000000    0.000000 )
    unit cell:
        5.300(18) 13.27(4) 15.49(4)       
      115.6(3)    91.6(2)  98.5(2)  
      V = 966(5) 
   UB - matrix:
      -0.004038   -0.000605   -0.001115   (  0.000023    0.000006    0.000006 )
       0.002532   -0.000755   -0.001421   (  0.000009    0.000002    0.000002 )
      -0.000674   -0.001899    0.000026   (  0.000017    0.000005    0.000005 )
   M - matrix:
       0.000023    0.000002    0.000001   (  0.000000    0.000000    0.000000 )
       0.000002    0.000005    0.000002   (  0.000000    0.000000    0.000000 )
       0.000001    0.000002    0.000003   (  0.000000    0.000000    0.000000 )
UB fit with 137 obs out of 1201 (total:1201,skipped:0) (11.41%)
    unit cell:
        5.300(18) 13.27(4) 15.49(4)       
      115.6(3)    91.6(2)  98.5(2)  
      V = 966(5) 
um TTT end at 0.457194 seconds
No results found in CSD
PT EWALDPRO COMMAND: um ttt
um ttt
UM TTT - Duisenberg-like algorithm lattice finding - Rigaku Oxford Diffraction 2004-2024 (version: 1.6)

UM TTT INFO: random number seed 1726743982!
UM TTT INFO: Expected lattice sizes: min=2.000 max=120.000
UM TTT INFO: The intermediate cell results can be recalled from the UM TTTRINGBUFFER. All best cell results carry a consecutive solution number. The ring buffer is limited to 140 entries
UM TTTSOLUTION  1:   1 44(sub) 180(all), mC(29, 2)    4.73   11.85   20.32  90.59  91.48  89.04 pr:    569.02, r:    1138.04
UM TTTSOLUTION  2:   2 50(sub) 148(all), mI(27, 2)    9.11    4.78   10.20  90.55 103.57  89.95 pr:    215.64, r:     431.28
UM TTTSOLUTION  3:   3 36(sub) 142(all), aP(44, 0)    6.42   10.30   13.54 106.41  91.10 106.29 pr:    820.33, r:     820.33
UM TTTSOLUTION  4:   4 40(sub) 138(all), aP(31, 0)    4.54    4.68    8.26  85.52  87.84  80.06 pr:    172.62, r:     172.62
Peak table: 500(sub) 1201(all)
Best cell:    44 indexed, Niggli mC(29, 2):     4.73    11.85    20.32    90.59    91.48    89.04 prim:    569.02, red:    1138.04
UM TTTSOLUTION  1:   5 44(sub) 180(all), mC(29, 2)    4.73   11.85   20.32  90.59  91.48  89.04 pr:    569.02, r:    1138.04
UM TTTSOLUTION  2:   6 50(sub) 148(all), mI(27, 2)    9.11    4.78   10.20  90.55 103.57  89.95 pr:    215.64, r:     431.28
UM TTTSOLUTION  3:   7 36(sub) 142(all), aP(44, 0)    6.42   10.30   13.54 106.41  91.10 106.29 pr:    820.33, r:     820.33
UM TTTSOLUTION  4:   8 40(sub) 138(all), aP(31, 0)    4.54    4.68    8.26  85.52  87.84  80.06 pr:    172.62, r:     172.62
Peak table: 500(sub) 1201(all)
Best cell:    44 indexed, Niggli mC(29, 2):     4.73    11.85    20.32    90.59    91.48    89.04 prim:    569.02, red:    1138.04
UM TTTSOLUTION  1:   9 44(sub) 180(all), mC(29, 2)    4.73   11.85   20.32  90.59  91.48  89.04 pr:    569.02, r:    1138.04
UM TTTSOLUTION  2:  10 36(sub) 153(all), aP(44, 0)    4.08    6.57   14.80  96.62  92.29 103.86 pr:    381.58, r:     381.58
UM TTTSOLUTION  3:  11 50(sub) 148(all), mI(27, 2)    9.11    4.78   10.20  90.55 103.57  89.95 pr:    215.64, r:     431.28
UM TTTSOLUTION  4:  12 36(sub) 142(all), aP(44, 0)    6.42   10.30   13.54 106.41  91.10 106.29 pr:    820.33, r:     820.33
UM TTTSOLUTION  5:  13 40(sub) 138(all), aP(31, 0)    4.54    4.68    8.26  85.52  87.84  80.06 pr:    172.62, r:     172.62
UM TTTSOLUTION  6:  14 36(sub) 128(all), aP(31, 0)    4.58    6.23   10.76  77.35  86.97  70.61 pr:    282.30, r:     282.30
Peak table: 500(sub) 1201(all)
Best cell:    44 indexed, Niggli mC(29, 2):     4.73    11.85    20.32    90.59    91.48    89.04 prim:    569.02, red:    1138.04
UM TTTSOLUTION  1:  15 44(sub) 180(all), mC(29, 2)    4.73   11.85   20.32  90.59  91.48  89.04 pr:    569.02, r:    1138.04
UM TTTSOLUTION  2:  16 50(sub) 148(all), mI(27, 2)    9.11    4.78   10.20  90.55 103.57  89.95 pr:    215.64, r:     431.28
UM TTTSOLUTION  3:  17 40(sub) 147(all), aP(44, 0)    4.57    6.41   14.56  98.07  98.20 101.91 pr:    406.60, r:     406.60
UM TTTSOLUTION  4:  18 43(sub) 144(all), aP(44, 0)    4.57    6.44   14.91  94.17  97.24  99.60 pr:    427.60, r:     427.60
UM TTTSOLUTION  5:  19 36(sub) 142(all), aP(44, 0)    6.42   10.30   13.54 106.41  91.10 106.29 pr:    820.33, r:     820.33
UM TTTSOLUTION  6:  20 40(sub) 138(all), aP(31, 0)    4.54    4.68    8.26  85.52  87.84  80.06 pr:    172.62, r:     172.62
UM TTTSOLUTION  7:  21 36(sub) 128(all), aP(31, 0)    4.58    6.23   10.76  77.35  86.97  70.61 pr:    282.30, r:     282.30
Peak table: 500(sub) 1201(all)
Best cell:    44 indexed, Niggli mC(29, 2):     4.73    11.85    20.32    90.59    91.48    89.04 prim:    569.02, red:    1138.04
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  22 44(sub) 180(all), mC(29, 2)    4.73   11.85   20.32  90.59  91.48  89.04 pr:    569.02, r:    1138.04
UM TTTSOLUTION  2:  23 50(sub) 148(all), mI(27, 2)    9.11    4.78   10.20  90.55 103.57  89.95 pr:    215.64, r:     431.28
UM TTTSOLUTION  3:  24 40(sub) 147(all), aP(44, 0)    4.57    6.41   14.56  98.07  98.20 101.91 pr:    406.60, r:     406.60
UM TTTSOLUTION  4:  25 43(sub) 144(all), aP(44, 0)    4.57    6.44   14.91  94.17  97.24  99.60 pr:    427.60, r:     427.60
UM TTTSOLUTION  5:  26 36(sub) 142(all), aP(44, 0)    6.42   10.30   13.54 106.41  91.10 106.29 pr:    820.33, r:     820.33
UM TTTSOLUTION  6:  27 40(sub) 138(all), aP(31, 0)    4.54    4.68    8.26  85.52  87.84  80.06 pr:    172.62, r:     172.62
UM TTTSOLUTION  7:  28 36(sub) 128(all), aP(31, 0)    4.58    6.23   10.76  77.35  86.97  70.61 pr:    282.30, r:     282.30
Peak table: 500(sub) 1201(all)
Best cell:    44 indexed, Niggli mC(29, 2):     4.73    11.85    20.32    90.59    91.48    89.04 prim:    569.02, red:    1138.04
UM TTTSOLUTION  1:  29 44(sub) 180(all), mC(29, 2)    4.73   11.85   20.32  90.59  91.48  89.04 pr:    569.02, r:    1138.04
UM TTTSOLUTION  2:  30 50(sub) 148(all), mI(27, 2)    9.11    4.78   10.20  90.55 103.57  89.95 pr:    215.64, r:     431.28
UM TTTSOLUTION  3:  31 40(sub) 147(all), aP(44, 0)    4.57    6.41   14.56  98.07  98.20 101.91 pr:    406.60, r:     406.60
UM TTTSOLUTION  4:  32 43(sub) 144(all), aP(44, 0)    4.57    6.44   14.91  94.17  97.24  99.60 pr:    427.60, r:     427.60
UM TTTSOLUTION  5:  33 36(sub) 142(all), aP(44, 0)    6.42   10.30   13.54 106.41  91.10 106.29 pr:    820.33, r:     820.33
UM TTTSOLUTION  6:  34 40(sub) 138(all), aP(31, 0)    4.54    4.68    8.26  85.52  87.84  80.06 pr:    172.62, r:     172.62
UM TTTSOLUTION  7:  35 36(sub) 128(all), aP(31, 0)    4.58    6.23   10.76  77.35  86.97  70.61 pr:    282.30, r:     282.30
Peak table: 500(sub) 1201(all)
Best cell:    44 indexed, Niggli mC(29, 2):     4.73    11.85    20.32    90.59    91.48    89.04 prim:    569.02, red:    1138.04
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  36 44(sub) 180(all), mC(29, 2)    4.73   11.85   20.32  90.59  91.48  89.04 pr:    569.02, r:    1138.04
UM TTTSOLUTION  2:  37 50(sub) 148(all), mI(27, 2)    9.11    4.78   10.20  90.55 103.57  89.95 pr:    215.64, r:     431.28
UM TTTSOLUTION  3:  38 40(sub) 147(all), aP(44, 0)    4.57    6.41   14.56  98.07  98.20 101.91 pr:    406.60, r:     406.60
UM TTTSOLUTION  4:  39 43(sub) 144(all), aP(44, 0)    4.57    6.44   14.91  94.17  97.24  99.60 pr:    427.60, r:     427.60
UM TTTSOLUTION  5:  40 36(sub) 142(all), aP(44, 0)    6.42   10.30   13.54 106.41  91.10 106.29 pr:    820.33, r:     820.33
UM TTTSOLUTION  6:  41 40(sub) 138(all), aP(31, 0)    4.54    4.68    8.26  85.52  87.84  80.06 pr:    172.62, r:     172.62
UM TTTSOLUTION  7:  42 36(sub) 128(all), aP(31, 0)    4.58    6.23   10.76  77.35  86.97  70.61 pr:    282.30, r:     282.30
Peak table: 500(sub) 1201(all)
Best cell:    44 indexed, Niggli mC(29, 2):     4.73    11.85    20.32    90.59    91.48    89.04 prim:    569.02, red:    1138.04
UM TTTSOLUTION  1:  43 44(sub) 180(all), mC(29, 2)    4.73   11.85   20.32  90.59  91.48  89.04 pr:    569.02, r:    1138.04
UM TTTSOLUTION  2:  44 50(sub) 148(all), mI(27, 2)    9.11    4.78   10.20  90.55 103.57  89.95 pr:    215.64, r:     431.28
UM TTTSOLUTION  3:  45 40(sub) 147(all), aP(44, 0)    4.57    6.41   14.56  98.07  98.20 101.91 pr:    406.60, r:     406.60
UM TTTSOLUTION  4:  46 43(sub) 144(all), aP(44, 0)    4.57    6.44   14.91  94.17  97.24  99.60 pr:    427.60, r:     427.60
UM TTTSOLUTION  5:  47 36(sub) 142(all), aP(44, 0)    6.42   10.30   13.54 106.41  91.10 106.29 pr:    820.33, r:     820.33
UM TTTSOLUTION  6:  48 40(sub) 138(all), aP(31, 0)    4.54    4.68    8.26  85.52  87.84  80.06 pr:    172.62, r:     172.62
UM TTTSOLUTION  7:  49 36(sub) 128(all), aP(31, 0)    4.58    6.23   10.76  77.35  86.97  70.61 pr:    282.30, r:     282.30
Peak table: 500(sub) 1201(all)
Best cell:    44 indexed, Niggli mC(29, 2):     4.73    11.85    20.32    90.59    91.48    89.04 prim:    569.02, red:    1138.04
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  50 44(sub) 180(all), mC(29, 2)    4.73   11.85   20.32  90.59  91.48  89.04 pr:    569.02, r:    1138.04
UM TTTSOLUTION  2:  51 50(sub) 148(all), mI(27, 2)    9.11    4.78   10.20  90.55 103.57  89.95 pr:    215.64, r:     431.28
UM TTTSOLUTION  3:  52 40(sub) 147(all), aP(44, 0)    4.57    6.41   14.56  98.07  98.20 101.91 pr:    406.60, r:     406.60
UM TTTSOLUTION  4:  53 43(sub) 144(all), aP(44, 0)    4.57    6.44   14.91  94.17  97.24  99.60 pr:    427.60, r:     427.60
UM TTTSOLUTION  5:  54 36(sub) 142(all), aP(44, 0)    6.42   10.30   13.54 106.41  91.10 106.29 pr:    820.33, r:     820.33
UM TTTSOLUTION  6:  55 40(sub) 138(all), aP(31, 0)    4.54    4.68    8.26  85.52  87.84  80.06 pr:    172.62, r:     172.62
UM TTTSOLUTION  7:  56 36(sub) 128(all), aP(31, 0)    4.58    6.23   10.76  77.35  86.97  70.61 pr:    282.30, r:     282.30
Peak table: 500(sub) 1201(all)
Best cell:    44 indexed, Niggli mC(29, 2):     4.73    11.85    20.32    90.59    91.48    89.04 prim:    569.02, red:    1138.04
UM TTTSOLUTION  1:  57 44(sub) 180(all), mC(29, 2)    4.73   11.85   20.32  90.59  91.48  89.04 pr:    569.02, r:    1138.04
UM TTTSOLUTION  2:  58 50(sub) 148(all), mI(27, 2)    9.11    4.78   10.20  90.55 103.57  89.95 pr:    215.64, r:     431.28
UM TTTSOLUTION  3:  59 40(sub) 147(all), aP(44, 0)    4.57    6.41   14.56  98.07  98.20 101.91 pr:    406.60, r:     406.60
UM TTTSOLUTION  4:  60 43(sub) 144(all), aP(44, 0)    4.57    6.44   14.91  94.17  97.24  99.60 pr:    427.60, r:     427.60
UM TTTSOLUTION  5:  61 36(sub) 142(all), aP(44, 0)    6.42   10.30   13.54 106.41  91.10 106.29 pr:    820.33, r:     820.33
UM TTTSOLUTION  6:  62 40(sub) 138(all), aP(31, 0)    4.54    4.68    8.26  85.52  87.84  80.06 pr:    172.62, r:     172.62
UM TTTSOLUTION  7:  63 36(sub) 128(all), aP(31, 0)    4.58    6.23   10.76  77.35  86.97  70.61 pr:    282.30, r:     282.30
Peak table: 500(sub) 1201(all)
Best cell:    44 indexed, Niggli mC(29, 2):     4.73    11.85    20.32    90.59    91.48    89.04 prim:    569.02, red:    1138.04
Make subset: 0.00021
Make T-vectors: 0.05819
Make unit cell: 0.10355
UM TTT INFO: Volume check
Primitive unit cell refinement volume check
   UB - matrix:
      -0.005267    0.002038    0.000368   (  0.000074    0.000026    0.000005 )
       0.001268    0.002911    0.000561   (  0.000058    0.000020    0.000004 )
      -0.000936    0.002278   -0.001037   (  0.000043    0.000015    0.000003 )
   M - matrix:
       0.000030   -0.000009   -0.000000   (  0.000001    0.000000    0.000000 )
      -0.000009    0.000018    0.000000   (  0.000000    0.000000    0.000000 )
      -0.000000    0.000000    0.000002   (  0.000000    0.000000    0.000000 )
    unit cell:
       4.97(5)  6.47(4) 20.33(10)       
      89.3(5)  87.7(6)  66.7(8)   
      V = 601(9) 
   UB - matrix:
      -0.005063    0.002113    0.000379   (  0.000084    0.000030    0.000006 )
       0.001137    0.002864    0.000552   (  0.000059    0.000021    0.000004 )
      -0.000934    0.002280   -0.001039   (  0.000043    0.000015    0.000003 )
   M - matrix:
       0.000028   -0.000010   -0.000000   (  0.000001    0.000000    0.000000 )
      -0.000010    0.000018    0.000000   (  0.000000    0.000000    0.000000 )
      -0.000000    0.000000    0.000002   (  0.000000    0.000000    0.000000 )
    unit cell:
       5.28(7)  6.58(5) 20.33(10)       
      88.8(5)  87.0(6)  64.5(10)  
      V = 636(11) 
   UB - matrix:
      -0.004896    0.002176    0.000387   (  0.000082    0.000029    0.000006 )
       0.001034    0.002828    0.000545   (  0.000059    0.000021    0.000004 )
      -0.000923    0.002286   -0.001040   (  0.000044    0.000016    0.000003 )
   M - matrix:
       0.000026   -0.000010   -0.000000   (  0.000001    0.000000    0.000000 )
      -0.000010    0.000018    0.000000   (  0.000000    0.000000    0.000000 )
      -0.000000    0.000000    0.000002   (  0.000000    0.000000    0.000000 )
    unit cell:
       5.56(7)  6.66(5) 20.35(11)       
      88.4(5)  86.2(7)  63(1)     
      V = 668(12) 
UM TTT INFO: No smaller volume found
Primitive unit cell refinement
UB fit with 172 obs out of 1201 (total:1201,skipped:0) (14.32%)
   UB - matrix:
      -0.005426    0.001985    0.000360   (  0.000082    0.000029    0.000006 )
       0.001432    0.002965    0.000573   (  0.000059    0.000021    0.000004 )
      -0.000911    0.002285   -0.001034   (  0.000044    0.000016    0.000003 )
   M - matrix:
       0.000032   -0.000008   -0.000000   (  0.000000    0.000000    0.000000 )
      -0.000008    0.000017    0.000000   (  0.000000    0.000000    0.000000 )
      -0.000000    0.000000    0.000002   (  0.000000    0.000000    0.000000 )
    unit cell:
       4.67(2)  6.37(2) 20.32(5)       
      90.0(2)  88.5(3)  70.7(4)  
      V = 570(4) 
   No constraint
   UB - matrix:
      -0.004506   -0.000984   -0.000367   (  0.000024    0.000006    0.000003 )
       0.002982   -0.001473   -0.000567   (  0.000028    0.000007    0.000003 )
       0.000261   -0.001133    0.001033   (  0.000012    0.000003    0.000001 )
   M - matrix:
       0.000029   -0.000000    0.000000   (  0.000000    0.000000    0.000000 )
      -0.000000    0.000004    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000002   (  0.000000    0.000000    0.000000 )
   Constraint
   UB - matrix:
      -0.004506   -0.000984   -0.000367   (  0.000024    0.000006    0.000003 )
       0.002982   -0.001473   -0.000567   (  0.000028    0.000007    0.000003 )
       0.000261   -0.001133    0.001033   (  0.000012    0.000003    0.000001 )
   M - matrix:
       0.000029   -0.000000    0.000000   (  0.000000    0.000000    0.000000 )
      -0.000000    0.000004    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000002   (  0.000000    0.000000    0.000000 )
UB fit with 180 obs out of 1201 (total:1201,skipped:0) (14.99%)
    unit cell:
       4.644(18) 11.94(4) 20.34(4)       
      90.6(2)    92.0(2)  88.7(3)  
      V = 1127(6) 
    unit cell:
       4.66(2)  11.84(2) 20.43(3)       
      90.45(13) 92.7(2)  88.5(4)  
      V = 1127(6) 
um TTT end at 0.318858 seconds
No results found in CSD
PT EWALDPRO COMMAND: um ttt
um ttt
UM TTT - Duisenberg-like algorithm lattice finding - Rigaku Oxford Diffraction 2004-2024 (version: 1.6)

UM TTT INFO: random number seed 1726743984!
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 41(sub) 90(all), aP(44, 0)    4.36    6.32   16.39  96.39  93.59 109.06 pr:    422.03, r:     422.03
Peak table: 500(sub) 1201(all)
Best cell:    41 indexed, Niggli aP(44, 0):     4.36     6.32    16.39    96.39    93.59   109.06 prim:    422.03, red:     422.03
UM TTTSOLUTION  1:   2 41(sub) 90(all), aP(44, 0)    4.36    6.32   16.39  96.39  93.59 109.06 pr:    422.03, r:     422.03
Peak table: 500(sub) 1201(all)
Best cell:    41 indexed, Niggli aP(44, 0):     4.36     6.32    16.39    96.39    93.59   109.06 prim:    422.03, red:     422.03
UM TTTSOLUTION  1:   3 41(sub) 90(all), aP(44, 0)    4.36    6.32   16.39  96.39  93.59 109.06 pr:    422.03, r:     422.03
Peak table: 500(sub) 1201(all)
Best cell:    41 indexed, Niggli aP(44, 0):     4.36     6.32    16.39    96.39    93.59   109.06 prim:    422.03, red:     422.03
UM TTTSOLUTION  1:   4 41(sub) 90(all), aP(44, 0)    4.36    6.32   16.39  96.39  93.59 109.06 pr:    422.03, r:     422.03
Peak table: 500(sub) 1201(all)
Best cell:    41 indexed, Niggli aP(44, 0):     4.36     6.32    16.39    96.39    93.59   109.06 prim:    422.03, red:     422.03
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:   5 41(sub) 90(all), aP(44, 0)    4.36    6.32   16.39  96.39  93.59 109.06 pr:    422.03, r:     422.03
Peak table: 500(sub) 1201(all)
Best cell:    41 indexed, Niggli aP(44, 0):     4.36     6.32    16.39    96.39    93.59   109.06 prim:    422.03, red:     422.03
UM TTTSOLUTION  1:   6 41(sub) 90(all), aP(44, 0)    4.36    6.32   16.39  96.39  93.59 109.06 pr:    422.03, r:     422.03
Peak table: 500(sub) 1201(all)
Best cell:    41 indexed, Niggli aP(44, 0):     4.36     6.32    16.39    96.39    93.59   109.06 prim:    422.03, red:     422.03
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:   7 41(sub) 90(all), aP(44, 0)    4.36    6.32   16.39  96.39  93.59 109.06 pr:    422.03, r:     422.03
Peak table: 500(sub) 1201(all)
Best cell:    41 indexed, Niggli aP(44, 0):     4.36     6.32    16.39    96.39    93.59   109.06 prim:    422.03, red:     422.03
UM TTTSOLUTION  1:   8 41(sub) 90(all), aP(44, 0)    4.36    6.32   16.39  96.39  93.59 109.06 pr:    422.03, r:     422.03
Peak table: 500(sub) 1201(all)
Best cell:    41 indexed, Niggli aP(44, 0):     4.36     6.32    16.39    96.39    93.59   109.06 prim:    422.03, red:     422.03
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:   9 41(sub) 90(all), aP(44, 0)    4.36    6.32   16.39  96.39  93.59 109.06 pr:    422.03, r:     422.03
Peak table: 500(sub) 1201(all)
Best cell:    41 indexed, Niggli aP(44, 0):     4.36     6.32    16.39    96.39    93.59   109.06 prim:    422.03, red:     422.03
UM TTTSOLUTION  1:  10 41(sub) 90(all), aP(44, 0)    4.36    6.32   16.39  96.39  93.59 109.06 pr:    422.03, r:     422.03
Peak table: 500(sub) 1201(all)
Best cell:    41 indexed, Niggli aP(44, 0):     4.36     6.32    16.39    96.39    93.59   109.06 prim:    422.03, red:     422.03
Make subset: 0.00021
Make T-vectors: 0.05296
Make unit cell: 0.04844
UM TTT INFO: Volume check
Primitive unit cell refinement volume check
   UB - matrix:
       0.004640    0.001978   -0.000517   (  0.000371    0.000139    0.000038 )
      -0.000443    0.002306   -0.000609   (  0.000193    0.000072    0.000020 )
       0.002138    0.002653    0.001347   (  0.000250    0.000094    0.000026 )
   M - matrix:
       0.000026    0.000014    0.000001   (  0.000004    0.000001    0.000000 )
       0.000014    0.000016    0.000001   (  0.000001    0.000001    0.000000 )
       0.000001    0.000001    0.000002   (  0.000000    0.000000    0.000000 )
    unit cell:
       6.6(4)  8.5(3)  16.3(6)       
      99(3)   88(4)   132(7)   
      V = 668(50) 
   UB - matrix:
       0.004875    0.001928   -0.000484   (  0.000243    0.000090    0.000025 )
      -0.000086    0.002181   -0.000569   (  0.000107    0.000040    0.000011 )
       0.002572    0.002510    0.001396   (  0.000186    0.000069    0.000019 )
   M - matrix:
       0.000030    0.000016    0.000001   (  0.000003    0.000001    0.000000 )
       0.000016    0.000015    0.000001   (  0.000001    0.000001    0.000000 )
       0.000001    0.000001    0.000003   (  0.000000    0.000000    0.000000 )
    unit cell:
       6.8(3)  9.8(3)  16.2(4)       
      100(3)   89(3)   137(5)   
      V = 718(40) 
   UB - matrix:
       0.005131    0.001860   -0.000453   (  0.000229    0.000083    0.000024 )
       0.000092    0.002119   -0.000549   (  0.000086    0.000031    0.000009 )
       0.002880    0.002408    0.001430   (  0.000170    0.000062    0.000018 )
   M - matrix:
       0.000035    0.000017    0.000002   (  0.000003    0.000001    0.000000 )
       0.000017    0.000014    0.000001   (  0.000001    0.000000    0.000000 )
       0.000002    0.000001    0.000003   (  0.000000    0.000000    0.000000 )
    unit cell:
       6.6(3) 10.6(2)  16.2(4)       
      99(2)   90(3)   139(5)   
      V = 725(30) 
UM TTT INFO: No smaller volume found
Primitive unit cell refinement
UB fit with 70 obs out of 1201 (total:1201,skipped:0) (5.83%)
   UB - matrix:
       0.005646    0.001538   -0.000428   (  0.000229    0.000083    0.000024 )
      -0.001680    0.002781   -0.000739   (  0.000086    0.000031    0.000009 )
       0.001684    0.002807    0.001293   (  0.000170    0.000062    0.000018 )
   M - matrix:
       0.000038    0.000010    0.000001   (  0.000001    0.000000    0.000000 )
       0.000010    0.000019    0.000001   (  0.000000    0.000000    0.000000 )
       0.000001    0.000001    0.000002   (  0.000000    0.000000    0.000000 )
    unit cell:
       4.39(6)  6.24(4)  16.34(14)       
      98.2(6)  94.5(8)  110.4(9)   
      V = 411(7) 
   UB - matrix:
       0.005683    0.001595   -0.000387   (  0.000094    0.000050    0.000015 )
      -0.001575    0.002835   -0.000718   (  0.000028    0.000015    0.000005 )
       0.001798    0.002916    0.001339   (  0.000068    0.000037    0.000011 )
   M - matrix:
       0.000038    0.000010    0.000001   (  0.000001    0.000000    0.000000 )
       0.000010    0.000019    0.000001   (  0.000000    0.000000    0.000000 )
       0.000001    0.000001    0.000002   (  0.000000    0.000000    0.000000 )
UB fit with 90 obs out of 1201 (total:1201,skipped:0) (7.49%)
    unit cell:
       4.39(6)  6.24(4)  16.34(14)       
      98.2(6)  94.5(8)  110.4(9)   
      V = 411(7) 
um TTT end at 0.235489 seconds
No results found in CSD
PT EWALDPRO COMMAND: um ttt
um ttt
UM TTT - Duisenberg-like algorithm lattice finding - Rigaku Oxford Diffraction 2004-2024 (version: 1.6)

UM TTT INFO: random number seed 1726743985!
UM TTT INFO: Expected lattice sizes: min=2.000 max=120.000
UM TTT INFO: The intermediate cell results can be recalled from the UM TTTRINGBUFFER. All best cell results carry a consecutive solution number. The ring buffer is limited to 140 entries
UM TTTSOLUTION  1:   1 69(sub) 143(all), mC(39, 2)   12.89    3.89    7.26  89.34 100.72  89.95 pr:    179.02, r:     358.05
Peak table: 500(sub) 1201(all)
Best cell:    69 indexed, Niggli mC(39, 2):    12.89     3.89     7.26    89.34   100.72    89.95 prim:    179.02, red:     358.05
UM TTTSOLUTION  1:   2 69(sub) 143(all), mC(39, 2)   12.89    3.89    7.26  89.34 100.72  89.95 pr:    179.02, r:     358.05
Peak table: 500(sub) 1201(all)
Best cell:    69 indexed, Niggli mC(39, 2):    12.89     3.89     7.26    89.34   100.72    89.95 prim:    179.02, red:     358.05
UM TTTSOLUTION  1:   3 74(sub) 159(all), aP(31, 0)    3.85    6.44    7.17  69.36  78.24  77.53 pr:    160.98, r:     160.98
UM TTTSOLUTION  2:   4 69(sub) 143(all), mC(39, 2)   12.89    3.89    7.26  89.34 100.72  89.95 pr:    179.02, r:     358.05
Peak table: 500(sub) 1201(all)
Best cell:    74 indexed, Niggli aP(31, 0):     3.85     6.44     7.17    69.36    78.24    77.53 prim:    160.98, red:     160.98
UM TTTSOLUTION  1:   5 74(sub) 159(all), aP(31, 0)    3.85    6.44    7.17  69.36  78.24  77.53 pr:    160.98, r:     160.98
UM TTTSOLUTION  2:   6 69(sub) 143(all), mC(39, 2)   12.89    3.89    7.26  89.34 100.72  89.95 pr:    179.02, r:     358.05
Peak table: 500(sub) 1201(all)
Best cell:    74 indexed, Niggli aP(31, 0):     3.85     6.44     7.17    69.36    78.24    77.53 prim:    160.98, red:     160.98
UM TTTSOLUTION  1:   7 74(sub) 159(all), aP(31, 0)    3.85    6.44    7.17  69.36  78.24  77.53 pr:    160.98, r:     160.98
UM TTTSOLUTION  2:   8 69(sub) 143(all), mC(39, 2)   12.89    3.89    7.26  89.34 100.72  89.95 pr:    179.02, r:     358.05
Peak table: 500(sub) 1201(all)
Best cell:    74 indexed, Niggli aP(31, 0):     3.85     6.44     7.17    69.36    78.24    77.53 prim:    160.98, red:     160.98
UM TTTSOLUTION  1:   9 74(sub) 159(all), aP(31, 0)    3.85    6.44    7.17  69.36  78.24  77.53 pr:    160.98, r:     160.98
UM TTTSOLUTION  2:  10 69(sub) 143(all), mC(39, 2)   12.89    3.89    7.26  89.34 100.72  89.95 pr:    179.02, r:     358.05
Peak table: 500(sub) 1201(all)
Best cell:    74 indexed, Niggli aP(31, 0):     3.85     6.44     7.17    69.36    78.24    77.53 prim:    160.98, red:     160.98
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  11 74(sub) 159(all), aP(31, 0)    3.85    6.44    7.17  69.36  78.24  77.53 pr:    160.98, r:     160.98
UM TTTSOLUTION  2:  12 69(sub) 143(all), mC(39, 2)   12.89    3.89    7.26  89.34 100.72  89.95 pr:    179.02, r:     358.05
Peak table: 500(sub) 1201(all)
Best cell:    74 indexed, Niggli aP(31, 0):     3.85     6.44     7.17    69.36    78.24    77.53 prim:    160.98, red:     160.98
UM TTTSOLUTION  1:  13 74(sub) 159(all), aP(31, 0)    3.85    6.44    7.17  69.36  78.24  77.53 pr:    160.98, r:     160.98
UM TTTSOLUTION  2:  14 69(sub) 143(all), mC(39, 2)   12.89    3.89    7.26  89.34 100.72  89.95 pr:    179.02, r:     358.05
Peak table: 500(sub) 1201(all)
Best cell:    74 indexed, Niggli aP(31, 0):     3.85     6.44     7.17    69.36    78.24    77.53 prim:    160.98, red:     160.98
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  15 74(sub) 159(all), aP(31, 0)    3.85    6.44    7.17  69.36  78.24  77.53 pr:    160.98, r:     160.98
UM TTTSOLUTION  2:  16 69(sub) 143(all), mC(39, 2)   12.89    3.89    7.26  89.34 100.72  89.95 pr:    179.02, r:     358.05
Peak table: 500(sub) 1201(all)
Best cell:    74 indexed, Niggli aP(31, 0):     3.85     6.44     7.17    69.36    78.24    77.53 prim:    160.98, red:     160.98
UM TTTSOLUTION  1:  17 74(sub) 159(all), aP(31, 0)    3.85    6.44    7.17  69.36  78.24  77.53 pr:    160.98, r:     160.98
UM TTTSOLUTION  2:  18 69(sub) 143(all), mC(39, 2)   12.89    3.89    7.26  89.34 100.72  89.95 pr:    179.02, r:     358.05
Peak table: 500(sub) 1201(all)
Best cell:    74 indexed, Niggli aP(31, 0):     3.85     6.44     7.17    69.36    78.24    77.53 prim:    160.98, red:     160.98
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  19 74(sub) 159(all), aP(31, 0)    3.85    6.44    7.17  69.36  78.24  77.53 pr:    160.98, r:     160.98
UM TTTSOLUTION  2:  20 69(sub) 143(all), mC(39, 2)   12.89    3.89    7.26  89.34 100.72  89.95 pr:    179.02, r:     358.05
Peak table: 500(sub) 1201(all)
Best cell:    74 indexed, Niggli aP(31, 0):     3.85     6.44     7.17    69.36    78.24    77.53 prim:    160.98, red:     160.98
UM TTTSOLUTION  1:  21 74(sub) 159(all), aP(31, 0)    3.85    6.44    7.17  69.36  78.24  77.53 pr:    160.98, r:     160.98
UM TTTSOLUTION  2:  22 69(sub) 143(all), mC(39, 2)   12.89    3.89    7.26  89.34 100.72  89.95 pr:    179.02, r:     358.05
Peak table: 500(sub) 1201(all)
Best cell:    74 indexed, Niggli aP(31, 0):     3.85     6.44     7.17    69.36    78.24    77.53 prim:    160.98, red:     160.98
Make subset: 0.00027
Make T-vectors: 0.07414
Make unit cell: 0.07203
UM TTT INFO: Volume check
Primitive unit cell refinement volume check
   UB - matrix:
       0.003750    0.002952   -0.001353   (  0.000161    0.000023    0.000014 )
      -0.003972    0.002750   -0.001396   (  0.000166    0.000023    0.000014 )
      -0.001168    0.000832    0.003255   (  0.000133    0.000019    0.000011 )
   M - matrix:
       0.000031   -0.000001   -0.000003   (  0.000002    0.000001    0.000001 )
      -0.000001    0.000017   -0.000005   (  0.000001    0.000000    0.000000 )
      -0.000003   -0.000005    0.000014   (  0.000001    0.000000    0.000000 )
    unit cell:
       4.57(10)  6.48(11)  7.12(5)       
      70(1)     80(1)     85(2)    
      V = 195(6) 
   UB - matrix:
       0.003515    0.002982   -0.001383   (  0.000137    0.000019    0.000013 )
      -0.003246    0.002629   -0.001360   (  0.000142    0.000020    0.000013 )
      -0.000789    0.000786    0.003277   (  0.000118    0.000017    0.000011 )
   M - matrix:
       0.000024    0.000001   -0.000003   (  0.000001    0.000001    0.000000 )
       0.000001    0.000016   -0.000005   (  0.000001    0.000000    0.000000 )
      -0.000003   -0.000005    0.000014   (  0.000000    0.000000    0.000000 )
    unit cell:
       5.25(11)  6.57(11)  7.07(4)       
      71(1)     81(1)     91(2)    
      V = 227(7) 
   UB - matrix:
       0.003060    0.003041   -0.001419   (  0.000102    0.000014    0.000010 )
      -0.002715    0.002539   -0.001329   (  0.000115    0.000016    0.000011 )
      -0.000492    0.000755    0.003294   (  0.000083    0.000012    0.000008 )
   M - matrix:
       0.000017    0.000002   -0.000002   (  0.000001    0.000000    0.000000 )
       0.000002    0.000016   -0.000005   (  0.000000    0.000000    0.000000 )
      -0.000002   -0.000005    0.000015   (  0.000000    0.000000    0.000000 )
    unit cell:
       6.18(12)  6.63(10)  7.02(3)       
      71.0(9)   83.4(9)   94(1)    
      V = 268(7) 
UM TTT INFO: Smaller volume found! Before: 268.05 after: 0.78
UM TTT INFO: Volume check skipped as small volume axes <=2A (0.7013,1.0419,1.1005)
Primitive unit cell refinement
UB fit with 160 obs out of 1201 (total:1201,skipped:0) (13.32%)
   UB - matrix:
       0.003951    0.002811   -0.001296   (  0.000037    0.000028    0.000018 )
      -0.004949    0.002940   -0.001443   (  0.000027    0.000020    0.000014 )
      -0.001719    0.000945    0.003231   (  0.000023    0.000017    0.000011 )
   M - matrix:
       0.000043   -0.000005   -0.000004   (  0.000000    0.000000    0.000000 )
      -0.000005    0.000017   -0.000005   (  0.000000    0.000000    0.000000 )
      -0.000004   -0.000005    0.000014   (  0.000000    0.000000    0.000000 )
    unit cell:
       3.98(2)  6.51(4)  7.16(3)       
      70.0(4)  77.7(4)  75.9(5)  
      V = 168(1) 
   UB - matrix:
       0.003950    0.002807   -0.001295   (  0.000036    0.000027    0.000018 )
      -0.004949    0.002942   -0.001443   (  0.000027    0.000020    0.000014 )
      -0.001718    0.000950    0.003230   (  0.000021    0.000016    0.000011 )
   M - matrix:
       0.000043   -0.000005   -0.000004   (  0.000000    0.000000    0.000000 )
      -0.000005    0.000017   -0.000005   (  0.000000    0.000000    0.000000 )
      -0.000004   -0.000005    0.000014   (  0.000000    0.000000    0.000000 )
UB fit with 159 obs out of 1201 (total:1201,skipped:0) (13.24%)
    unit cell:
       3.99(2)  6.51(4)  7.16(3)       
      70.0(4)  77.7(4)  75.9(5)  
      V = 168(1) 
um TTT end at 0.297642 seconds
No results found in CSD
PT EWALDPRO COMMAND: um ttt
um ttt
UM TTT - Duisenberg-like algorithm lattice finding - Rigaku Oxford Diffraction 2004-2024 (version: 1.6)

UM TTT INFO: random number seed 1726743988!
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) 1201(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
UM TTTSOLUTION  1:   1 28(sub) 95(all), aP(31, 0)    2.49    2.94   16.14  85.97  87.67  67.87 pr:    109.28, r:     109.28
UM TTTSOLUTION  2:   2 23(sub) 95(all), aP(44, 0)    3.04    3.74   14.47  93.59  95.30  96.42 pr:    162.57, r:     162.57
UM TTTSOLUTION  3:   3 23(sub) 74(all), mI(43, 2)    2.31   32.68    2.78  89.82 110.87  89.76 pr:     98.21, r:     196.43
UM TTTSOLUTION  4:   4 22(sub) 57(all), aP(31, 0)    2.98    3.48   13.57  86.97  89.40  73.94 pr:    135.15, r:     135.15
Peak table: 500(sub) 1201(all)
Best cell:    28 indexed, Niggli aP(31, 0):     2.49     2.94    16.14    85.97    87.67    67.87 prim:    109.28, red:     109.28
UM TTTSOLUTION  1:   5 28(sub) 95(all), aP(31, 0)    2.49    2.94   16.14  85.97  87.67  67.87 pr:    109.28, r:     109.28
UM TTTSOLUTION  2:   6 23(sub) 95(all), aP(44, 0)    3.04    3.74   14.47  93.59  95.30  96.42 pr:    162.57, r:     162.57
UM TTTSOLUTION  3:   7 23(sub) 74(all), mI(43, 2)    2.31   32.68    2.78  89.82 110.87  89.76 pr:     98.21, r:     196.43
UM TTTSOLUTION  4:   8 22(sub) 57(all), aP(31, 0)    2.98    3.48   13.57  86.97  89.40  73.94 pr:    135.15, r:     135.15
Peak table: 500(sub) 1201(all)
Best cell:    28 indexed, Niggli aP(31, 0):     2.49     2.94    16.14    85.97    87.67    67.87 prim:    109.28, red:     109.28
UM TTTSOLUTION  1:   9 32(sub) 143(all), aP(31, 0)    5.44    6.88   15.96  86.53  81.43  70.66 pr:    556.76, r:     556.76
UM TTTSOLUTION  2:  10 28(sub) 95(all), aP(31, 0)    2.49    2.94   16.14  85.97  87.67  67.87 pr:    109.28, r:     109.28
UM TTTSOLUTION  3:  11 30(sub) 89(all), aP(31, 0)    5.37    6.54   15.09  85.36  81.03  71.78 pr:    497.01, r:     497.01
UM TTTSOLUTION  4:  12 36(sub) 83(all), mC(39, 2)   11.62    2.02   15.90  90.24  97.82  89.36 pr:    184.53, r:     369.06
UM TTTSOLUTION  5:  13 38(sub) 76(all), aP(44, 0)    2.10    5.84   16.99  96.78  92.25  99.92 pr:    203.50, r:     203.50
Peak table: 500(sub) 1201(all)
Best cell:    32 indexed, Niggli aP(31, 0):     5.44     6.88    15.96    86.53    81.43    70.66 prim:    556.76, red:     556.76
UM TTTSOLUTION  1:  14 47(sub) 160(all), aP(44, 0)    5.45    6.50    7.95  90.50 106.62 105.44 pr:    259.34, r:     259.34
UM TTTSOLUTION  2:  15 53(sub) 148(all), aP(44, 0)    6.50   10.91   23.37  94.49  93.96  95.93 pr:   1636.99, r:    1636.99
UM TTTSOLUTION  3:  16 52(sub) 110(all), aP(44, 0)    5.43    8.09   15.71  97.83  99.82 104.83 pr:    645.46, r:     645.46
Peak table: 500(sub) 1201(all)
Best cell:    47 indexed, Niggli aP(44, 0):     5.45     6.50     7.95    90.50   106.62   105.44 prim:    259.34, red:     259.34
UM TTTSOLUTION  1:  17 47(sub) 160(all), aP(44, 0)    5.45    6.50    7.95  90.50 106.62 105.44 pr:    259.34, r:     259.34
UM TTTSOLUTION  2:  18 53(sub) 148(all), aP(44, 0)    6.50   10.91   23.37  94.49  93.96  95.93 pr:   1636.99, r:    1636.99
UM TTTSOLUTION  3:  19 52(sub) 110(all), aP(44, 0)    5.43    8.09   15.71  97.83  99.82 104.83 pr:    645.46, r:     645.46
Peak table: 500(sub) 1201(all)
Best cell:    47 indexed, Niggli aP(44, 0):     5.45     6.50     7.95    90.50   106.62   105.44 prim:    259.34, red:     259.34
UM TTTSOLUTION  1:  20 47(sub) 160(all), aP(44, 0)    5.45    6.50    7.95  90.50 106.62 105.44 pr:    259.34, r:     259.34
UM TTTSOLUTION  2:  21 53(sub) 148(all), aP(44, 0)    6.50   10.91   23.37  94.49  93.96  95.93 pr:   1636.99, r:    1636.99
UM TTTSOLUTION  3:  22 52(sub) 110(all), aP(44, 0)    5.43    8.09   15.71  97.83  99.82 104.83 pr:    645.46, r:     645.46
Peak table: 500(sub) 1201(all)
Best cell:    47 indexed, Niggli aP(44, 0):     5.45     6.50     7.95    90.50   106.62   105.44 prim:    259.34, red:     259.34
UM TTTSOLUTION  1:  23 47(sub) 160(all), aP(44, 0)    5.45    6.50    7.95  90.50 106.62 105.44 pr:    259.34, r:     259.34
UM TTTSOLUTION  2:  24 53(sub) 148(all), aP(44, 0)    6.50   10.91   23.37  94.49  93.96  95.93 pr:   1636.99, r:    1636.99
UM TTTSOLUTION  3:  25 52(sub) 110(all), aP(44, 0)    5.43    8.09   15.71  97.83  99.82 104.83 pr:    645.46, r:     645.46
Peak table: 500(sub) 1201(all)
Best cell:    47 indexed, Niggli aP(44, 0):     5.45     6.50     7.95    90.50   106.62   105.44 prim:    259.34, red:     259.34
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  26 47(sub) 160(all), aP(44, 0)    5.45    6.50    7.95  90.50 106.62 105.44 pr:    259.34, r:     259.34
UM TTTSOLUTION  2:  27 53(sub) 148(all), aP(44, 0)    6.50   10.91   23.37  94.49  93.96  95.93 pr:   1636.99, r:    1636.99
UM TTTSOLUTION  3:  28 52(sub) 110(all), aP(44, 0)    5.43    8.09   15.71  97.83  99.82 104.83 pr:    645.46, r:     645.46
Peak table: 500(sub) 1201(all)
Best cell:    47 indexed, Niggli aP(44, 0):     5.45     6.50     7.95    90.50   106.62   105.44 prim:    259.34, red:     259.34
UM TTTSOLUTION  1:  29 47(sub) 160(all), aP(44, 0)    5.45    6.50    7.95  90.50 106.62 105.44 pr:    259.34, r:     259.34
UM TTTSOLUTION  2:  30 53(sub) 148(all), aP(44, 0)    6.50   10.91   23.37  94.49  93.96  95.93 pr:   1636.99, r:    1636.99
UM TTTSOLUTION  3:  31 52(sub) 110(all), aP(44, 0)    5.43    8.09   15.71  97.83  99.82 104.83 pr:    645.46, r:     645.46
Peak table: 500(sub) 1201(all)
Best cell:    47 indexed, Niggli aP(44, 0):     5.45     6.50     7.95    90.50   106.62   105.44 prim:    259.34, red:     259.34
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  32 47(sub) 160(all), aP(44, 0)    5.45    6.50    7.95  90.50 106.62 105.44 pr:    259.34, r:     259.34
UM TTTSOLUTION  2:  33 53(sub) 148(all), aP(44, 0)    6.50   10.91   23.37  94.49  93.96  95.93 pr:   1636.99, r:    1636.99
UM TTTSOLUTION  3:  34 52(sub) 110(all), aP(44, 0)    5.43    8.09   15.71  97.83  99.82 104.83 pr:    645.46, r:     645.46
Peak table: 500(sub) 1201(all)
Best cell:    47 indexed, Niggli aP(44, 0):     5.45     6.50     7.95    90.50   106.62   105.44 prim:    259.34, red:     259.34
UM TTTSOLUTION  1:  35 47(sub) 160(all), aP(44, 0)    5.45    6.50    7.95  90.50 106.62 105.44 pr:    259.34, r:     259.34
UM TTTSOLUTION  2:  36 53(sub) 148(all), aP(44, 0)    6.50   10.91   23.37  94.49  93.96  95.93 pr:   1636.99, r:    1636.99
UM TTTSOLUTION  3:  37 52(sub) 110(all), aP(44, 0)    5.43    8.09   15.71  97.83  99.82 104.83 pr:    645.46, r:     645.46
Peak table: 500(sub) 1201(all)
Best cell:    47 indexed, Niggli aP(44, 0):     5.45     6.50     7.95    90.50   106.62   105.44 prim:    259.34, red:     259.34
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  38 47(sub) 160(all), aP(44, 0)    5.45    6.50    7.95  90.50 106.62 105.44 pr:    259.34, r:     259.34
UM TTTSOLUTION  2:  39 53(sub) 148(all), aP(44, 0)    6.50   10.91   23.37  94.49  93.96  95.93 pr:   1636.99, r:    1636.99
UM TTTSOLUTION  3:  40 52(sub) 110(all), aP(44, 0)    5.43    8.09   15.71  97.83  99.82 104.83 pr:    645.46, r:     645.46
Peak table: 500(sub) 1201(all)
Best cell:    47 indexed, Niggli aP(44, 0):     5.45     6.50     7.95    90.50   106.62   105.44 prim:    259.34, red:     259.34
UM TTTSOLUTION  1:  41 47(sub) 160(all), aP(44, 0)    5.45    6.50    7.95  90.50 106.62 105.44 pr:    259.34, r:     259.34
UM TTTSOLUTION  2:  42 53(sub) 148(all), aP(44, 0)    6.50   10.91   23.37  94.49  93.96  95.93 pr:   1636.99, r:    1636.99
UM TTTSOLUTION  3:  43 52(sub) 110(all), aP(44, 0)    5.43    8.09   15.71  97.83  99.82 104.83 pr:    645.46, r:     645.46
Peak table: 500(sub) 1201(all)
Best cell:    47 indexed, Niggli aP(44, 0):     5.45     6.50     7.95    90.50   106.62   105.44 prim:    259.34, red:     259.34
Make subset: 0.00021
Make T-vectors: 0.09827
Make unit cell: 0.10990
UM TTT INFO: Volume check
Primitive unit cell refinement volume check
   UB - matrix:
      -0.002145    0.002354    0.001067   (  0.000082    0.000019    0.000011 )
       0.003330    0.002535    0.001304   (  0.000137    0.000031    0.000018 )
      -0.000261    0.001811   -0.002791   (  0.000079    0.000018    0.000010 )
   M - matrix:
       0.000016    0.000003    0.000003   (  0.000001    0.000000    0.000000 )
       0.000003    0.000015    0.000001   (  0.000000    0.000000    0.000000 )
       0.000003    0.000001    0.000011   (  0.000000    0.000000    0.000000 )
    unit cell:
       6.58(14)   6.55(11)   7.88(7)       
      91.2(10)  102(1)     100(2)    
      V = 326(10) 
   UB - matrix:
      -0.002110    0.002347    0.001089   (  0.000081    0.000019    0.000011 )
       0.002860    0.002433    0.001269   (  0.000107    0.000025    0.000015 )
      -0.000197    0.001817   -0.002777   (  0.000069    0.000016    0.000010 )
   M - matrix:
       0.000013    0.000002    0.000002   (  0.000001    0.000000    0.000000 )
       0.000002    0.000015    0.000001   (  0.000000    0.000000    0.000000 )
       0.000002    0.000001    0.000011   (  0.000000    0.000000    0.000000 )
    unit cell:
       7.19(14)  6.59(10)  7.85(6)       
      91.7(9)   99(1)     97(1)    
      V = 365(10) 
   UB - matrix:
      -0.002042    0.002352    0.001106   (  0.000075    0.000018    0.000011 )
       0.002604    0.002382    0.001244   (  0.000089    0.000021    0.000013 )
      -0.000191    0.001815   -0.002773   (  0.000062    0.000015    0.000009 )
   M - matrix:
       0.000011    0.000001    0.000002   (  0.000001    0.000000    0.000000 )
       0.000001    0.000015    0.000001   (  0.000000    0.000000    0.000000 )
       0.000002    0.000001    0.000010   (  0.000000    0.000000    0.000000 )
    unit cell:
       7.67(14)  6.62(10)  7.84(6)       
      91.8(9)   98(1)     94(1)    
      V = 393(10) 
UM TTT INFO: Smaller volume found! Before: 392.81 after: 19.84
UM TTT INFO: Volume check skipped as small volume axes <=2A (1.3789,3.5946,4.1669)
Primitive unit cell refinement
UB fit with 162 obs out of 1201 (total:1201,skipped:0) (13.49%)
   UB - matrix:
      -0.002383    0.002303    0.001027   (  0.000019    0.000013    0.000007 )
       0.004249    0.002795    0.001398   (  0.000035    0.000023    0.000012 )
      -0.000415    0.001788   -0.002810   (  0.000021    0.000014    0.000007 )
   M - matrix:
       0.000024    0.000006    0.000005   (  0.000000    0.000000    0.000000 )
       0.000006    0.000016    0.000001   (  0.000000    0.000000    0.000000 )
       0.000005    0.000001    0.000011   (  0.000000    0.000000    0.000000 )
    unit cell:
       5.57(3)   6.49(3)   7.94(3)       
      90.7(3)  105.9(4)  105.8(4)  
      V = 264(2) 
   UB - matrix:
      -0.002393    0.002300    0.001027   (  0.000020    0.000013    0.000007 )
       0.004212    0.002793    0.001396   (  0.000035    0.000022    0.000012 )
      -0.000393    0.001790   -0.002810   (  0.000022    0.000013    0.000007 )
   M - matrix:
       0.000024    0.000006    0.000005   (  0.000000    0.000000    0.000000 )
       0.000006    0.000016    0.000001   (  0.000000    0.000000    0.000000 )
       0.000005    0.000001    0.000011   (  0.000000    0.000000    0.000000 )
UB fit with 161 obs out of 1201 (total:1201,skipped:0) (13.41%)
    unit cell:
       5.59(3)   6.48(3)   7.93(2)       
      90.8(3)  105.5(4)  105.6(4)  
      V = 265(2) 
um TTT end at 0.356807 seconds
No results found in CSD
PT EWALDPRO COMMAND: um ttt
um ttt
UM TTT - Duisenberg-like algorithm lattice finding - Rigaku Oxford Diffraction 2004-2024 (version: 1.6)

UM TTT INFO: random number seed 1726743990!
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) 1201(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 500(sub) 1201(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 500(sub) 1201(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 500(sub) 1201(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 1201(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:   1 60(sub) 166(all), aP(44, 0)    4.95    7.03   15.17  90.85  95.17 108.36 pr:    498.61, r:     498.61
Peak table: 500(sub) 1201(all)
Best cell:    60 indexed, Niggli aP(44, 0):     4.95     7.03    15.17    90.85    95.17   108.36 prim:    498.61, red:     498.61
UM TTTSOLUTION  1:   2 68(sub) 159(all), aP(44, 0)    3.94    6.42   14.93  99.68  90.48  98.35 pr:    367.97, r:     367.97
UM TTTSOLUTION  2:   3 60(sub) 166(all), aP(44, 0)    4.95    7.03   15.17  90.85  95.17 108.36 pr:    498.61, r:     498.61
UM TTTSOLUTION  3:   4 60(sub) 132(all), aP(44, 0)    3.78    6.42   13.56  99.11  94.79  91.91 pr:    323.79, r:     323.79
Peak table: 500(sub) 1201(all)
Best cell:    68 indexed, Niggli aP(44, 0):     3.94     6.42    14.93    99.68    90.48    98.35 prim:    367.97, red:     367.97
UM TTTSOLUTION  1:   5 60(sub) 166(all), aP(44, 0)    4.95    7.03   15.17  90.85  95.17 108.36 pr:    498.61, r:     498.61
UM TTTSOLUTION  2:   6 60(sub) 132(all), aP(44, 0)    3.78    6.42   13.56  99.11  94.79  91.91 pr:    323.79, r:     323.79
Peak table: 500(sub) 1201(all)
Best cell:    60 indexed, Niggli aP(44, 0):     4.95     7.03    15.17    90.85    95.17   108.36 prim:    498.61, red:     498.61
UM TTTSOLUTION  1:   7 68(sub) 159(all), aP(44, 0)    3.94    6.42   14.93  99.68  90.48  98.35 pr:    367.97, r:     367.97
UM TTTSOLUTION  2:   8 60(sub) 166(all), aP(44, 0)    4.95    7.03   15.17  90.85  95.17 108.36 pr:    498.61, r:     498.61
UM TTTSOLUTION  3:   9 70(sub) 136(all), aP(44, 0)    3.82    6.43   14.14 101.36  91.80  94.19 pr:    339.40, r:     339.40
UM TTTSOLUTION  4:  10 62(sub) 136(all), aP(31, 0)    4.76    6.62   14.28  76.82  83.40  83.14 pr:    433.12, r:     433.12
Peak table: 500(sub) 1201(all)
Best cell:    68 indexed, Niggli aP(44, 0):     3.94     6.42    14.93    99.68    90.48    98.35 prim:    367.97, red:     367.97
UM TTTSOLUTION  1:  11 68(sub) 159(all), aP(44, 0)    3.94    6.42   14.93  99.68  90.48  98.35 pr:    367.97, r:     367.97
UM TTTSOLUTION  2:  12 60(sub) 166(all), aP(44, 0)    4.95    7.03   15.17  90.85  95.17 108.36 pr:    498.61, r:     498.61
UM TTTSOLUTION  3:  13 70(sub) 136(all), aP(44, 0)    3.82    6.43   14.14 101.36  91.80  94.19 pr:    339.40, r:     339.40
UM TTTSOLUTION  4:  14 62(sub) 136(all), aP(31, 0)    4.76    6.62   14.28  76.82  83.40  83.14 pr:    433.12, r:     433.12
Peak table: 500(sub) 1201(all)
Best cell:    68 indexed, Niggli aP(44, 0):     3.94     6.42    14.93    99.68    90.48    98.35 prim:    367.97, red:     367.97
UM TTTSOLUTION  1:  15 67(sub) 178(all), aP(31, 0)    4.78    7.06    7.60  77.08  74.33  74.25 pr:    234.89, r:     234.89
UM TTTSOLUTION  2:  16 60(sub) 166(all), aP(44, 0)    4.95    7.03   15.17  90.85  95.17 108.36 pr:    498.61, r:     498.61
UM TTTSOLUTION  3:  17 68(sub) 159(all), aP(44, 0)    3.94    6.42   14.93  99.68  90.48  98.35 pr:    367.97, r:     367.97
UM TTTSOLUTION  4:  18 70(sub) 136(all), aP(44, 0)    3.82    6.43   14.14 101.36  91.80  94.19 pr:    339.40, r:     339.40
UM TTTSOLUTION  5:  19 62(sub) 136(all), aP(31, 0)    4.76    6.62   14.28  76.82  83.40  83.14 pr:    433.12, r:     433.12
Peak table: 500(sub) 1201(all)
Best cell:    67 indexed, Niggli aP(31, 0):     4.78     7.06     7.60    77.08    74.33    74.25 prim:    234.89, red:     234.89
UM TTTSOLUTION  1:  20 67(sub) 178(all), aP(31, 0)    4.78    7.06    7.60  77.08  74.33  74.25 pr:    234.89, r:     234.89
UM TTTSOLUTION  2:  21 60(sub) 166(all), aP(44, 0)    4.95    7.03   15.17  90.85  95.17 108.36 pr:    498.61, r:     498.61
UM TTTSOLUTION  3:  22 68(sub) 159(all), aP(44, 0)    3.94    6.42   14.93  99.68  90.48  98.35 pr:    367.97, r:     367.97
UM TTTSOLUTION  4:  23 52(sub) 154(all), aP(44, 0)    4.60    6.72    7.42 100.00 104.39 106.64 pr:    205.28, r:     205.28
UM TTTSOLUTION  5:  24 70(sub) 136(all), aP(44, 0)    3.82    6.43   14.14 101.36  91.80  94.19 pr:    339.40, r:     339.40
UM TTTSOLUTION  6:  25 62(sub) 136(all), aP(31, 0)    4.76    6.62   14.28  76.82  83.40  83.14 pr:    433.12, r:     433.12
Peak table: 500(sub) 1201(all)
Best cell:    67 indexed, Niggli aP(31, 0):     4.78     7.06     7.60    77.08    74.33    74.25 prim:    234.89, red:     234.89
UM TTTSOLUTION  1:  26 67(sub) 178(all), aP(31, 0)    4.78    7.06    7.60  77.08  74.33  74.25 pr:    234.89, r:     234.89
UM TTTSOLUTION  2:  27 60(sub) 166(all), aP(44, 0)    4.95    7.03   15.17  90.85  95.17 108.36 pr:    498.61, r:     498.61
UM TTTSOLUTION  3:  28 68(sub) 159(all), aP(44, 0)    3.94    6.42   14.93  99.68  90.48  98.35 pr:    367.97, r:     367.97
UM TTTSOLUTION  4:  29 52(sub) 154(all), aP(44, 0)    4.60    6.72    7.42 100.00 104.39 106.64 pr:    205.28, r:     205.28
UM TTTSOLUTION  5:  30 70(sub) 136(all), aP(44, 0)    3.82    6.43   14.14 101.36  91.80  94.19 pr:    339.40, r:     339.40
UM TTTSOLUTION  6:  31 62(sub) 136(all), aP(31, 0)    4.76    6.62   14.28  76.82  83.40  83.14 pr:    433.12, r:     433.12
Peak table: 500(sub) 1201(all)
Best cell:    67 indexed, Niggli aP(31, 0):     4.78     7.06     7.60    77.08    74.33    74.25 prim:    234.89, red:     234.89
UM TTTSOLUTION  1:  32 67(sub) 178(all), aP(31, 0)    4.78    7.06    7.60  77.08  74.33  74.25 pr:    234.89, r:     234.89
UM TTTSOLUTION  2:  33 60(sub) 166(all), aP(44, 0)    4.95    7.03   15.17  90.85  95.17 108.36 pr:    498.61, r:     498.61
UM TTTSOLUTION  3:  34 68(sub) 159(all), aP(44, 0)    3.94    6.42   14.93  99.68  90.48  98.35 pr:    367.97, r:     367.97
UM TTTSOLUTION  4:  35 52(sub) 154(all), aP(44, 0)    4.60    6.72    7.42 100.00 104.39 106.64 pr:    205.28, r:     205.28
UM TTTSOLUTION  5:  36 70(sub) 136(all), aP(44, 0)    3.82    6.43   14.14 101.36  91.80  94.19 pr:    339.40, r:     339.40
UM TTTSOLUTION  6:  37 62(sub) 136(all), aP(31, 0)    4.76    6.62   14.28  76.82  83.40  83.14 pr:    433.12, r:     433.12
Peak table: 500(sub) 1201(all)
Best cell:    67 indexed, Niggli aP(31, 0):     4.78     7.06     7.60    77.08    74.33    74.25 prim:    234.89, red:     234.89
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  38 67(sub) 171(all), aP(44, 0)    3.39    6.29    7.91  95.81  90.12  99.26 pr:    165.53, r:     165.53
UM TTTSOLUTION  2:  39 67(sub) 178(all), aP(31, 0)    4.78    7.06    7.60  77.08  74.33  74.25 pr:    234.89, r:     234.89
UM TTTSOLUTION  3:  40 67(sub) 167(all), aP(31, 0)    4.29    6.26    7.41  79.23  83.10  83.67 pr:    193.37, r:     193.37
UM TTTSOLUTION  4:  41 60(sub) 166(all), aP(44, 0)    4.95    7.03   15.17  90.85  95.17 108.36 pr:    498.61, r:     498.61
UM TTTSOLUTION  5:  42 60(sub) 159(all), aP(31, 0)    5.73    6.69    7.55  72.86  72.78  76.33 pr:    260.42, r:     260.42
UM TTTSOLUTION  6:  43 68(sub) 159(all), aP(44, 0)    3.94    6.42   14.93  99.68  90.48  98.35 pr:    367.97, r:     367.97
UM TTTSOLUTION  7:  44 66(sub) 156(all), aP(31, 0)    3.51    6.05    8.22  86.18  86.13  83.09 pr:    172.38, r:     172.38
Peak table: 500(sub) 1201(all)
Best cell:    67 indexed, Niggli aP(44, 0):     3.39     6.29     7.91    95.81    90.12    99.26 prim:    165.53, red:     165.53
UM TTTSOLUTION  1:  45 67(sub) 171(all), aP(44, 0)    3.39    6.29    7.91  95.81  90.12  99.26 pr:    165.53, r:     165.53
UM TTTSOLUTION  2:  46 67(sub) 178(all), aP(31, 0)    4.78    7.06    7.60  77.08  74.33  74.25 pr:    234.89, r:     234.89
UM TTTSOLUTION  3:  47 67(sub) 167(all), aP(31, 0)    4.29    6.26    7.41  79.23  83.10  83.67 pr:    193.37, r:     193.37
UM TTTSOLUTION  4:  48 60(sub) 166(all), aP(44, 0)    4.95    7.03   15.17  90.85  95.17 108.36 pr:    498.61, r:     498.61
UM TTTSOLUTION  5:  49 60(sub) 159(all), aP(31, 0)    5.73    6.69    7.55  72.86  72.78  76.33 pr:    260.42, r:     260.42
UM TTTSOLUTION  6:  50 68(sub) 159(all), aP(44, 0)    3.94    6.42   14.93  99.68  90.48  98.35 pr:    367.97, r:     367.97
UM TTTSOLUTION  7:  51 66(sub) 156(all), aP(31, 0)    3.51    6.05    8.22  86.18  86.13  83.09 pr:    172.38, r:     172.38
Peak table: 500(sub) 1201(all)
Best cell:    67 indexed, Niggli aP(44, 0):     3.39     6.29     7.91    95.81    90.12    99.26 prim:    165.53, red:     165.53
UM TTTSOLUTION  1:  52 67(sub) 171(all), aP(44, 0)    3.39    6.29    7.91  95.81  90.12  99.26 pr:    165.53, r:     165.53
UM TTTSOLUTION  2:  53 67(sub) 178(all), aP(31, 0)    4.78    7.06    7.60  77.08  74.33  74.25 pr:    234.89, r:     234.89
UM TTTSOLUTION  3:  54 67(sub) 167(all), aP(31, 0)    4.29    6.26    7.41  79.23  83.10  83.67 pr:    193.37, r:     193.37
UM TTTSOLUTION  4:  55 60(sub) 166(all), aP(44, 0)    4.95    7.03   15.17  90.85  95.17 108.36 pr:    498.61, r:     498.61
UM TTTSOLUTION  5:  56 60(sub) 159(all), aP(31, 0)    5.73    6.69    7.55  72.86  72.78  76.33 pr:    260.42, r:     260.42
UM TTTSOLUTION  6:  57 68(sub) 159(all), aP(44, 0)    3.94    6.42   14.93  99.68  90.48  98.35 pr:    367.97, r:     367.97
UM TTTSOLUTION  7:  58 66(sub) 156(all), aP(31, 0)    3.51    6.05    8.22  86.18  86.13  83.09 pr:    172.38, r:     172.38
Peak table: 500(sub) 1201(all)
Best cell:    67 indexed, Niggli aP(44, 0):     3.39     6.29     7.91    95.81    90.12    99.26 prim:    165.53, red:     165.53
UM TTTSOLUTION  1:  59 67(sub) 171(all), aP(44, 0)    3.39    6.29    7.91  95.81  90.12  99.26 pr:    165.53, r:     165.53
UM TTTSOLUTION  2:  60 67(sub) 178(all), aP(31, 0)    4.78    7.06    7.60  77.08  74.33  74.25 pr:    234.89, r:     234.89
UM TTTSOLUTION  3:  61 67(sub) 167(all), aP(31, 0)    4.29    6.26    7.41  79.23  83.10  83.67 pr:    193.37, r:     193.37
UM TTTSOLUTION  4:  62 60(sub) 166(all), aP(44, 0)    4.95    7.03   15.17  90.85  95.17 108.36 pr:    498.61, r:     498.61
UM TTTSOLUTION  5:  63 60(sub) 159(all), aP(31, 0)    5.73    6.69    7.55  72.86  72.78  76.33 pr:    260.42, r:     260.42
UM TTTSOLUTION  6:  64 68(sub) 159(all), aP(44, 0)    3.94    6.42   14.93  99.68  90.48  98.35 pr:    367.97, r:     367.97
UM TTTSOLUTION  7:  65 66(sub) 156(all), aP(31, 0)    3.51    6.05    8.22  86.18  86.13  83.09 pr:    172.38, r:     172.38
Peak table: 500(sub) 1201(all)
Best cell:    67 indexed, Niggli aP(44, 0):     3.39     6.29     7.91    95.81    90.12    99.26 prim:    165.53, red:     165.53
Make subset: 0.00027
Make T-vectors: 0.14833
Make unit cell: 0.17004
UM TTT INFO: Volume check
Primitive unit cell refinement volume check
   UB - matrix:
      -0.005804   -0.002259   -0.000867   (  0.000211    0.000053    0.000030 )
       0.002034   -0.002861   -0.001373   (  0.000144    0.000036    0.000020 )
      -0.000185   -0.001719    0.002752   (  0.000110    0.000028    0.000015 )
   M - matrix:
       0.000038    0.000008    0.000002   (  0.000003    0.000001    0.000000 )
       0.000008    0.000016    0.000001   (  0.000001    0.000000    0.000000 )
       0.000002    0.000001    0.000010   (  0.000000    0.000000    0.000000 )
    unit cell:
       4.30(11)  6.56(10)   7.90(7)       
      93.8(9)   94(1)     108(2)    
      V = 211(7) 
   UB - matrix:
      -0.005220   -0.002399   -0.000932   (  0.000144    0.000036    0.000020 )
       0.001635   -0.002750   -0.001320   (  0.000094    0.000023    0.000013 )
      -0.000268   -0.001699    0.002778   (  0.000075    0.000018    0.000011 )
   M - matrix:
       0.000030    0.000008    0.000002   (  0.000002    0.000000    0.000000 )
       0.000008    0.000016    0.000001   (  0.000000    0.000000    0.000000 )
       0.000002    0.000001    0.000010   (  0.000000    0.000000    0.000000 )
    unit cell:
       4.98(9)  6.76(8)   7.87(5)       
      92.9(7)  94.8(9)  112(1)    
      V = 244(6) 
   UB - matrix:
      -0.004835   -0.002490   -0.000973   (  0.000125    0.000031    0.000018 )
       0.001372   -0.002672   -0.001285   (  0.000078    0.000019    0.000011 )
      -0.000340   -0.001681    0.002802   (  0.000058    0.000014    0.000009 )
   M - matrix:
       0.000025    0.000009    0.000002   (  0.000001    0.000000    0.000000 )
       0.000009    0.000016    0.000001   (  0.000000    0.000000    0.000000 )
       0.000002    0.000001    0.000010   (  0.000000    0.000000    0.000000 )
    unit cell:
       5.58(10)  6.96(8)   7.83(4)       
      92.2(6)   95.3(8)  116(1)    
      V = 271(7) 
UM TTT INFO: No smaller volume found
Primitive unit cell refinement
UB fit with 158 obs out of 1201 (total:1201,skipped:0) (13.16%)
   UB - matrix:
      -0.006921   -0.001980   -0.000736   (  0.000125    0.000031    0.000018 )
       0.002899   -0.003097   -0.001485   (  0.000078    0.000019    0.000011 )
      -0.000125   -0.001731    0.002727   (  0.000058    0.000014    0.000009 )
   M - matrix:
       0.000056    0.000004    0.000001   (  0.000001    0.000000    0.000000 )
       0.000004    0.000015    0.000001   (  0.000000    0.000000    0.000000 )
       0.000001    0.000001    0.000011   (  0.000000    0.000000    0.000000 )
    unit cell:
       3.39(3)  6.49(4)  7.68(4)       
      94.8(5)  91.9(6)  97.1(7)  
      V = 167(2) 
   UB - matrix:
      -0.006782   -0.001925   -0.000815   (  0.000100    0.000034    0.000019 )
       0.003133   -0.002970   -0.001448   (  0.000061    0.000021    0.000012 )
       0.000035   -0.001670    0.002832   (  0.000069    0.000023    0.000013 )
   M - matrix:
       0.000056    0.000004    0.000001   (  0.000001    0.000000    0.000000 )
       0.000004    0.000015    0.000001   (  0.000000    0.000000    0.000000 )
       0.000001    0.000001    0.000011   (  0.000000    0.000000    0.000000 )
UB fit with 171 obs out of 1201 (total:1201,skipped:0) (14.24%)
    unit cell:
       3.39(3)  6.49(4)  7.68(4)       
      94.8(5)  91.9(6)  97.1(7)  
      V = 167(2) 
um TTT end at 0.462137 seconds
No results found in CSD
PT EWALDPRO COMMAND: um ttt
um ttt
UM TTT - Duisenberg-like algorithm lattice finding - Rigaku Oxford Diffraction 2004-2024 (version: 1.6)

UM TTT INFO: random number seed 1726743992!
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 54(sub) 171(all), aP(44, 0)    4.08    6.71   14.76  94.60  92.75 105.73 pr:    386.78, r:     386.78
Peak table: 500(sub) 1201(all)
Best cell:    54 indexed, Niggli aP(44, 0):     4.08     6.71    14.76    94.60    92.75   105.73 prim:    386.78, red:     386.78
UM TTTSOLUTION  1:   2 54(sub) 171(all), aP(44, 0)    4.08    6.71   14.76  94.60  92.75 105.73 pr:    386.78, r:     386.78
Peak table: 500(sub) 1201(all)
Best cell:    54 indexed, Niggli aP(44, 0):     4.08     6.71    14.76    94.60    92.75   105.73 prim:    386.78, red:     386.78
UM TTTSOLUTION  1:   3 54(sub) 171(all), aP(44, 0)    4.08    6.71   14.76  94.60  92.75 105.73 pr:    386.78, r:     386.78
Peak table: 500(sub) 1201(all)
Best cell:    54 indexed, Niggli aP(44, 0):     4.08     6.71    14.76    94.60    92.75   105.73 prim:    386.78, red:     386.78
UM TTTSOLUTION  1:   4 54(sub) 171(all), aP(44, 0)    4.08    6.71   14.76  94.60  92.75 105.73 pr:    386.78, r:     386.78
Peak table: 500(sub) 1201(all)
Best cell:    54 indexed, Niggli aP(44, 0):     4.08     6.71    14.76    94.60    92.75   105.73 prim:    386.78, red:     386.78
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:   5 54(sub) 171(all), aP(44, 0)    4.08    6.71   14.76  94.60  92.75 105.73 pr:    386.78, r:     386.78
Peak table: 500(sub) 1201(all)
Best cell:    54 indexed, Niggli aP(44, 0):     4.08     6.71    14.76    94.60    92.75   105.73 prim:    386.78, red:     386.78
UM TTTSOLUTION  1:   6 54(sub) 171(all), aP(44, 0)    4.08    6.71   14.76  94.60  92.75 105.73 pr:    386.78, r:     386.78
UM TTTSOLUTION  2:   7 53(sub) 119(all), aP(44, 0)    3.92   10.19   13.41  99.76  97.67  95.45 pr:    519.51, r:     519.51
Peak table: 500(sub) 1201(all)
Best cell:    54 indexed, Niggli aP(44, 0):     4.08     6.71    14.76    94.60    92.75   105.73 prim:    386.78, red:     386.78
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:   8 54(sub) 171(all), aP(44, 0)    4.08    6.71   14.76  94.60  92.75 105.73 pr:    386.78, r:     386.78
UM TTTSOLUTION  2:   9 53(sub) 119(all), aP(44, 0)    3.92   10.19   13.41  99.76  97.67  95.45 pr:    519.51, r:     519.51
Peak table: 500(sub) 1201(all)
Best cell:    54 indexed, Niggli aP(44, 0):     4.08     6.71    14.76    94.60    92.75   105.73 prim:    386.78, red:     386.78
UM TTTSOLUTION  1:  10 54(sub) 171(all), aP(44, 0)    4.08    6.71   14.76  94.60  92.75 105.73 pr:    386.78, r:     386.78
UM TTTSOLUTION  2:  11 53(sub) 119(all), aP(44, 0)    3.92   10.19   13.41  99.76  97.67  95.45 pr:    519.51, r:     519.51
Peak table: 500(sub) 1201(all)
Best cell:    54 indexed, Niggli aP(44, 0):     4.08     6.71    14.76    94.60    92.75   105.73 prim:    386.78, red:     386.78
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  12 54(sub) 171(all), aP(44, 0)    4.08    6.71   14.76  94.60  92.75 105.73 pr:    386.78, r:     386.78
UM TTTSOLUTION  2:  13 53(sub) 119(all), aP(44, 0)    3.92   10.19   13.41  99.76  97.67  95.45 pr:    519.51, r:     519.51
Peak table: 500(sub) 1201(all)
Best cell:    54 indexed, Niggli aP(44, 0):     4.08     6.71    14.76    94.60    92.75   105.73 prim:    386.78, red:     386.78
UM TTTSOLUTION  1:  14 54(sub) 171(all), aP(44, 0)    4.08    6.71   14.76  94.60  92.75 105.73 pr:    386.78, r:     386.78
UM TTTSOLUTION  2:  15 53(sub) 119(all), aP(44, 0)    3.92   10.19   13.41  99.76  97.67  95.45 pr:    519.51, r:     519.51
Peak table: 500(sub) 1201(all)
Best cell:    54 indexed, Niggli aP(44, 0):     4.08     6.71    14.76    94.60    92.75   105.73 prim:    386.78, red:     386.78
Make subset: 0.00019
Make T-vectors: 0.06163
Make unit cell: 0.06479
UM TTT INFO: Volume check
Primitive unit cell refinement volume check
   UB - matrix:
      -0.005688   -0.002242   -0.000538   (  0.000116    0.000026    0.000006 )
       0.002059   -0.002699   -0.000647   (  0.000104    0.000023    0.000005 )
      -0.000488   -0.001593    0.001486   (  0.000072    0.000016    0.000004 )
   M - matrix:
       0.000037    0.000008    0.000001   (  0.000001    0.000000    0.000000 )
       0.000008    0.000015    0.000001   (  0.000000    0.000000    0.000000 )
       0.000001    0.000001    0.000003   (  0.000000    0.000000    0.000000 )
    unit cell:
       4.41(6)  6.94(8)  14.80(8)       
      93.4(6)  94.1(7)  110(1)    
      V = 424(9) 
   UB - matrix:
      -0.005430   -0.002300   -0.000549   (  0.000111    0.000025    0.000006 )
       0.001767   -0.002613   -0.000630   (  0.000108    0.000024    0.000006 )
      -0.000469   -0.001585    0.001486   (  0.000074    0.000017    0.000004 )
   M - matrix:
       0.000033    0.000009    0.000001   (  0.000001    0.000000    0.000000 )
       0.000009    0.000015    0.000001   (  0.000000    0.000000    0.000000 )
       0.000001    0.000001    0.000003   (  0.000000    0.000000    0.000000 )
    unit cell:
       4.79(7)  7.14(9)  14.84(8)       
      92.4(7)  95.4(8)  113(1)    
      V = 464(10) 
   UB - matrix:
      -0.005135   -0.002367   -0.000562   (  0.000107    0.000024    0.000006 )
       0.001535   -0.002543   -0.000616   (  0.000101    0.000022    0.000005 )
      -0.000479   -0.001570    0.001487   (  0.000070    0.000016    0.000004 )
   M - matrix:
       0.000029    0.000009    0.000001   (  0.000001    0.000000    0.000000 )
       0.000009    0.000015    0.000001   (  0.000000    0.000000    0.000000 )
       0.000001    0.000001    0.000003   (  0.000000    0.000000    0.000000 )
    unit cell:
       5.22(8)  7.33(10)  14.86(8)       
      91.8(7)  96.2(8)   116(1)    
      V = 508(11) 
UM TTT INFO: No smaller volume found
Primitive unit cell refinement
UB fit with 173 obs out of 1201 (total:1201,skipped:0) (14.40%)
   UB - matrix:
      -0.005905   -0.002194   -0.000531   (  0.000107    0.000024    0.000006 )
       0.002433   -0.002803   -0.000667   (  0.000101    0.000022    0.000005 )
      -0.000481   -0.001609    0.001483   (  0.000070    0.000016    0.000004 )
   M - matrix:
       0.000040    0.000006    0.000001   (  0.000001    0.000000    0.000000 )
       0.000006    0.000015    0.000001   (  0.000000    0.000000    0.000000 )
       0.000001    0.000001    0.000003   (  0.000000    0.000000    0.000000 )
    unit cell:
       4.13(3)  6.78(3)  14.89(5)       
      95.1(3)  91.8(4)  104.8(5)  
      V = 400(4) 
   UB - matrix:
      -0.005794   -0.002148   -0.000496   (  0.000058    0.000031    0.000008 )
       0.002442   -0.002785   -0.000678   (  0.000034    0.000018    0.000005 )
      -0.000423   -0.001567    0.001471   (  0.000024    0.000012    0.000003 )
   M - matrix:
       0.000040    0.000006    0.000001   (  0.000001    0.000000    0.000000 )
       0.000006    0.000015    0.000001   (  0.000000    0.000000    0.000000 )
       0.000001    0.000001    0.000003   (  0.000000    0.000000    0.000000 )
UB fit with 171 obs out of 1201 (total:1201,skipped:0) (14.24%)
    unit cell:
       4.13(3)  6.78(3)  14.89(5)       
      95.1(3)  91.8(4)  104.8(5)  
      V = 400(4) 
um TTT end at 0.276207 seconds
No results found in CSD
PT EWALDPRO COMMAND: um ttt
um ttt
UM TTT - Duisenberg-like algorithm lattice finding - Rigaku Oxford Diffraction 2004-2024 (version: 1.6)

UM TTT INFO: random number seed 1726743994!
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) 1201(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 500(sub) 1201(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 500(sub) 1201(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 500(sub) 1201(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 1201(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 1201(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:   1 53(sub) 161(all), aP(31, 0)    3.91    6.28    7.93  81.07  85.53  72.30 pr:    183.30, r:     183.30
UM TTTSOLUTION  2:   2 42(sub) 153(all), aP(31, 0)    3.97    6.53    8.15  89.78  85.39  77.72 pr:    205.41, r:     205.41
UM TTTSOLUTION  3:   3 58(sub) 151(all), aP(31, 0)    4.70    6.60    7.84  76.75  76.43  69.51 pr:    218.39, r:     218.39
UM TTTSOLUTION  4:   4 60(sub) 150(all), aP(44, 0)    3.80    5.79    7.60 105.14  90.76 103.02 pr:    156.76, r:     156.76
UM TTTSOLUTION  5:   5 54(sub) 150(all), aP(31, 0)    3.98    6.51   14.96  83.47  86.71  75.22 pr:    372.51, r:     372.51
Peak table: 500(sub) 1201(all)
Best cell:    53 indexed, Niggli aP(31, 0):     3.91     6.28     7.93    81.07    85.53    72.30 prim:    183.30, red:     183.30
UM TTTSOLUTION  1:   6 87(sub) 302(all), mC(27, 2)   20.08    8.11   19.77  89.36 111.62  89.59 pr:   1496.19, r:    2992.37
UM TTTSOLUTION  2:   7 75(sub) 153(all), aP(44, 0)    4.24    5.92    7.71 103.67  96.34 109.66 pr:    173.19, r:     173.19
UM TTTSOLUTION  3:   8 73(sub) 145(all), aP(31, 0)    4.21    5.49    7.63  75.00  85.68  69.46 pr:    159.59, r:     159.59
Peak table: 500(sub) 1201(all)
Best cell:    87 indexed, Niggli mC(27, 2):    20.08     8.11    19.77    89.36   111.62    89.59 prim:   1496.19, red:    2992.37
UM TTTSOLUTION  1:   9 87(sub) 302(all), mC(27, 2)   20.08    8.11   19.77  89.36 111.62  89.59 pr:   1496.19, r:    2992.37
UM TTTSOLUTION  2:  10 75(sub) 153(all), aP(44, 0)    4.24    5.92    7.71 103.67  96.34 109.66 pr:    173.19, r:     173.19
UM TTTSOLUTION  3:  11 73(sub) 145(all), aP(31, 0)    4.21    5.49    7.63  75.00  85.68  69.46 pr:    159.59, r:     159.59
Peak table: 500(sub) 1201(all)
Best cell:    87 indexed, Niggli mC(27, 2):    20.08     8.11    19.77    89.36   111.62    89.59 prim:   1496.19, red:    2992.37
UM TTTSOLUTION  1:  12 87(sub) 302(all), mC(27, 2)   20.08    8.11   19.77  89.36 111.62  89.59 pr:   1496.19, r:    2992.37
UM TTTSOLUTION  2:  13 75(sub) 153(all), aP(44, 0)    4.24    5.92    7.71 103.67  96.34 109.66 pr:    173.19, r:     173.19
UM TTTSOLUTION  3:  14 73(sub) 145(all), aP(31, 0)    4.21    5.49    7.63  75.00  85.68  69.46 pr:    159.59, r:     159.59
Peak table: 500(sub) 1201(all)
Best cell:    87 indexed, Niggli mC(27, 2):    20.08     8.11    19.77    89.36   111.62    89.59 prim:   1496.19, red:    2992.37
UM TTTSOLUTION  1:  15 87(sub) 302(all), mC(27, 2)   20.08    8.11   19.77  89.36 111.62  89.59 pr:   1496.19, r:    2992.37
UM TTTSOLUTION  2:  16 75(sub) 153(all), aP(44, 0)    4.24    5.92    7.71 103.67  96.34 109.66 pr:    173.19, r:     173.19
UM TTTSOLUTION  3:  17 73(sub) 145(all), aP(31, 0)    4.21    5.49    7.63  75.00  85.68  69.46 pr:    159.59, r:     159.59
Peak table: 500(sub) 1201(all)
Best cell:    87 indexed, Niggli mC(27, 2):    20.08     8.11    19.77    89.36   111.62    89.59 prim:   1496.19, red:    2992.37
Make subset: 0.00019
Make T-vectors: 0.12020
Make unit cell: 0.07088
UM TTT INFO: Volume check
Primitive unit cell refinement volume check
   UB - matrix:
       0.003340   -0.000955   -0.000179   (  0.000014    0.000009    0.000007 )
       0.000067    0.000848   -0.001344   (  0.000008    0.000005    0.000004 )
       0.000171    0.002162    0.000210   (  0.000007    0.000005    0.000003 )
   M - matrix:
       0.000011   -0.000003   -0.000001   (  0.000000    0.000000    0.000000 )
      -0.000003    0.000006   -0.000001   (  0.000000    0.000000    0.000000 )
      -0.000001   -0.000001    0.000002   (  0.000000    0.000000    0.000000 )
    unit cell:
       8.12(3) 10.83(3) 18.90(5)       
      77.9(2)  78.2(3)  69.0(3)  
      V = 1501(8) 
   UB - matrix:
       0.003344   -0.000942   -0.000180   (  0.000013    0.000009    0.000006 )
       0.000073    0.000843   -0.001346   (  0.000008    0.000005    0.000004 )
       0.000176    0.002158    0.000210   (  0.000007    0.000005    0.000003 )
   M - matrix:
       0.000011   -0.000003   -0.000001   (  0.000000    0.000000    0.000000 )
      -0.000003    0.000006   -0.000001   (  0.000000    0.000000    0.000000 )
      -0.000001   -0.000001    0.000002   (  0.000000    0.000000    0.000000 )
    unit cell:
       8.09(3) 10.84(3) 18.88(5)       
      78.0(2)  78.1(3)  69.4(3)  
      V = 1500(8) 
   UB - matrix:
       0.003349   -0.000936   -0.000180   (  0.000013    0.000008    0.000006 )
       0.000077    0.000841   -0.001347   (  0.000007    0.000004    0.000003 )
       0.000177    0.002157    0.000209   (  0.000007    0.000004    0.000003 )
   M - matrix:
       0.000011   -0.000003   -0.000001   (  0.000000    0.000000    0.000000 )
      -0.000003    0.000006   -0.000001   (  0.000000    0.000000    0.000000 )
      -0.000001   -0.000001    0.000002   (  0.000000    0.000000    0.000000 )
    unit cell:
       8.08(3) 10.85(2) 18.87(4)       
      77.9(2)  78.1(3)  69.5(3)  
      V = 1499(8) 
UM TTT INFO: No smaller volume found
Primitive unit cell refinement
UB fit with 299 obs out of 1201 (total:1201,skipped:0) (24.90%)
   UB - matrix:
       0.003378   -0.000983   -0.000171   (  0.000004    0.000002    0.000001 )
       0.000088    0.000838   -0.001346   (  0.000002    0.000001    0.000000 )
       0.000173    0.002154    0.000202   (  0.000002    0.000001    0.000001 )
   M - matrix:
       0.000011   -0.000003   -0.000001   (  0.000000    0.000000    0.000000 )
      -0.000003    0.000006   -0.000001   (  0.000000    0.000000    0.000000 )
      -0.000001   -0.000001    0.000002   (  0.000000    0.000000    0.000000 )
    unit cell:
       8.061(8) 10.874(6) 18.927(6)       
      77.56(4)  77.98(5)  68.41(7)  
      V = 1491(2) 
   No constraint
   UB - matrix:
      -0.000576   -0.002800   -0.000170   (  0.000001    0.000003    0.000001 )
      -0.000255    0.000163   -0.001347   (  0.000000    0.000002    0.000000 )
       0.001179   -0.001350    0.000203   (  0.000000    0.000002    0.000001 )
   M - matrix:
       0.000002   -0.000000    0.000001   (  0.000000    0.000000    0.000000 )
      -0.000000    0.000010   -0.000000   (  0.000000    0.000000    0.000000 )
       0.000001   -0.000000    0.000002   (  0.000000    0.000000    0.000000 )
   Constraint
   UB - matrix:
      -0.000576   -0.002800   -0.000170   (  0.000001    0.000003    0.000001 )
      -0.000255    0.000163   -0.001347   (  0.000000    0.000002    0.000000 )
       0.001179   -0.001350    0.000203   (  0.000000    0.000002    0.000001 )
   M - matrix:
       0.000002    0.000000    0.000001   (  0.000000    0.000000    0.000000 )
       0.000000    0.000010    0.000000   (  0.000000    0.000000    0.000000 )
       0.000001    0.000000    0.000002   (  0.000000    0.000000    0.000000 )
UB fit with 304 obs out of 1201 (total:1201,skipped:0) (25.31%)
    unit cell:
      20.212(10)   8.065(6) 19.692(7)       
      89.87(4)   111.76(4)  89.79(5)  
      V = 2981(3) 
    unit cell:
      20.193(6)   8.057(6) 19.710(7)       
      90.0      111.61(3)  90.0      
      V = 2981(3) 
um TTT end at 0.374100 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 1726743996!
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) 1201(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
UM TTTSOLUTION  1:   1 87(sub) 302(all), aP(31, 0)   10.43   10.43   10.57  82.34  62.38  77.95 pr:    995.50, r:     995.50
UM TTTSOLUTION  2:   2 97(sub) 309(all), aP(31, 0)   10.38   13.88   21.73  75.95  86.24  78.55 pr:   2977.07, r:    2977.07
UM TTTSOLUTION  3:   3 91(sub) 297(all), aP(31, 0)   10.85   13.14   15.68  75.94  72.30  69.52 pr:   1971.64, r:    1971.64
Peak table: 500(sub) 1201(all)
Best cell:    87 indexed, Niggli aP(31, 0):    10.43    10.43    10.57    82.34    62.38    77.95 prim:    995.50, red:     995.50
UM TTTSOLUTION  1:   4 87(sub) 302(all), aP(31, 0)   10.43   10.43   10.57  82.34  62.38  77.95 pr:    995.50, r:     995.50
UM TTTSOLUTION  2:   5 97(sub) 309(all), aP(31, 0)   10.38   13.88   21.73  75.95  86.24  78.55 pr:   2977.07, r:    2977.07
UM TTTSOLUTION  3:   6 91(sub) 297(all), aP(31, 0)   10.85   13.14   15.68  75.94  72.30  69.52 pr:   1971.64, r:    1971.64
Peak table: 500(sub) 1201(all)
Best cell:    87 indexed, Niggli aP(31, 0):    10.43    10.43    10.57    82.34    62.38    77.95 prim:    995.50, red:     995.50
UM TTTSOLUTION  1:   7 87(sub) 302(all), aP(31, 0)   10.43   10.43   10.57  82.34  62.38  77.95 pr:    995.50, r:     995.50
UM TTTSOLUTION  2:   8 97(sub) 309(all), aP(31, 0)   10.38   13.88   21.73  75.95  86.24  78.55 pr:   2977.07, r:    2977.07
UM TTTSOLUTION  3:   9 91(sub) 297(all), aP(31, 0)   10.85   13.14   15.68  75.94  72.30  69.52 pr:   1971.64, r:    1971.64
Peak table: 500(sub) 1201(all)
Best cell:    87 indexed, Niggli aP(31, 0):    10.43    10.43    10.57    82.34    62.38    77.95 prim:    995.50, red:     995.50
UM TTTSOLUTION  1:  10 87(sub) 302(all), aP(31, 0)   10.43   10.43   10.57  82.34  62.38  77.95 pr:    995.50, r:     995.50
UM TTTSOLUTION  2:  11 97(sub) 309(all), aP(31, 0)   10.38   13.88   21.73  75.95  86.24  78.55 pr:   2977.07, r:    2977.07
UM TTTSOLUTION  3:  12 91(sub) 297(all), aP(31, 0)   10.85   13.14   15.68  75.94  72.30  69.52 pr:   1971.64, r:    1971.64
UM TTTSOLUTION  4:  13 69(sub) 150(all), aP(31, 0)    4.32    5.72    7.76  72.72  82.01  72.86 pr:    174.53, r:     174.53
Peak table: 500(sub) 1201(all)
Best cell:    87 indexed, Niggli aP(31, 0):    10.43    10.43    10.57    82.34    62.38    77.95 prim:    995.50, red:     995.50
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  14 87(sub) 302(all), aP(31, 0)   10.43   10.43   10.57  82.34  62.38  77.95 pr:    995.50, r:     995.50
UM TTTSOLUTION  2:  15 97(sub) 309(all), aP(31, 0)   10.38   13.88   21.73  75.95  86.24  78.55 pr:   2977.07, r:    2977.07
UM TTTSOLUTION  3:  16 91(sub) 297(all), aP(31, 0)   10.85   13.14   15.68  75.94  72.30  69.52 pr:   1971.64, r:    1971.64
UM TTTSOLUTION  4:  17 69(sub) 150(all), aP(31, 0)    4.32    5.72    7.76  72.72  82.01  72.86 pr:    174.53, r:     174.53
Peak table: 500(sub) 1201(all)
Best cell:    87 indexed, Niggli aP(31, 0):    10.43    10.43    10.57    82.34    62.38    77.95 prim:    995.50, red:     995.50
UM TTTSOLUTION  1:  18 87(sub) 302(all), aP(31, 0)   10.43   10.43   10.57  82.34  62.38  77.95 pr:    995.50, r:     995.50
UM TTTSOLUTION  2:  19 97(sub) 309(all), aP(31, 0)   10.38   13.88   21.73  75.95  86.24  78.55 pr:   2977.07, r:    2977.07
UM TTTSOLUTION  3:  20 91(sub) 297(all), aP(31, 0)   10.85   13.14   15.68  75.94  72.30  69.52 pr:   1971.64, r:    1971.64
UM TTTSOLUTION  4:  21 69(sub) 150(all), aP(31, 0)    4.32    5.72    7.76  72.72  82.01  72.86 pr:    174.53, r:     174.53
Peak table: 500(sub) 1201(all)
Best cell:    87 indexed, Niggli aP(31, 0):    10.43    10.43    10.57    82.34    62.38    77.95 prim:    995.50, red:     995.50
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  22 87(sub) 302(all), aP(31, 0)   10.43   10.43   10.57  82.34  62.38  77.95 pr:    995.50, r:     995.50
UM TTTSOLUTION  2:  23 97(sub) 309(all), aP(31, 0)   10.38   13.88   21.73  75.95  86.24  78.55 pr:   2977.07, r:    2977.07
UM TTTSOLUTION  3:  24 91(sub) 297(all), aP(31, 0)   10.85   13.14   15.68  75.94  72.30  69.52 pr:   1971.64, r:    1971.64
UM TTTSOLUTION  4:  25 69(sub) 150(all), aP(31, 0)    4.32    5.72    7.76  72.72  82.01  72.86 pr:    174.53, r:     174.53
Peak table: 500(sub) 1201(all)
Best cell:    87 indexed, Niggli aP(31, 0):    10.43    10.43    10.57    82.34    62.38    77.95 prim:    995.50, red:     995.50
UM TTTSOLUTION  1:  26 87(sub) 302(all), aP(31, 0)   10.43   10.43   10.57  82.34  62.38  77.95 pr:    995.50, r:     995.50
UM TTTSOLUTION  2:  27 97(sub) 309(all), aP(31, 0)   10.38   13.88   21.73  75.95  86.24  78.55 pr:   2977.07, r:    2977.07
UM TTTSOLUTION  3:  28 91(sub) 297(all), aP(31, 0)   10.85   13.14   15.68  75.94  72.30  69.52 pr:   1971.64, r:    1971.64
UM TTTSOLUTION  4:  29 69(sub) 150(all), aP(31, 0)    4.32    5.72    7.76  72.72  82.01  72.86 pr:    174.53, r:     174.53
Peak table: 500(sub) 1201(all)
Best cell:    87 indexed, Niggli aP(31, 0):    10.43    10.43    10.57    82.34    62.38    77.95 prim:    995.50, red:     995.50
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  30 87(sub) 302(all), aP(31, 0)   10.43   10.43   10.57  82.34  62.38  77.95 pr:    995.50, r:     995.50
UM TTTSOLUTION  2:  31 97(sub) 309(all), aP(31, 0)   10.38   13.88   21.73  75.95  86.24  78.55 pr:   2977.07, r:    2977.07
UM TTTSOLUTION  3:  32 91(sub) 297(all), aP(31, 0)   10.85   13.14   15.68  75.94  72.30  69.52 pr:   1971.64, r:    1971.64
UM TTTSOLUTION  4:  33 69(sub) 150(all), aP(31, 0)    4.32    5.72    7.76  72.72  82.01  72.86 pr:    174.53, r:     174.53
Peak table: 500(sub) 1201(all)
Best cell:    87 indexed, Niggli aP(31, 0):    10.43    10.43    10.57    82.34    62.38    77.95 prim:    995.50, red:     995.50
UM TTTSOLUTION  1:  34 87(sub) 302(all), aP(31, 0)   10.43   10.43   10.57  82.34  62.38  77.95 pr:    995.50, r:     995.50
UM TTTSOLUTION  2:  35 97(sub) 309(all), aP(31, 0)   10.38   13.88   21.73  75.95  86.24  78.55 pr:   2977.07, r:    2977.07
UM TTTSOLUTION  3:  36 91(sub) 297(all), aP(31, 0)   10.85   13.14   15.68  75.94  72.30  69.52 pr:   1971.64, r:    1971.64
UM TTTSOLUTION  4:  37 69(sub) 150(all), aP(31, 0)    4.32    5.72    7.76  72.72  82.01  72.86 pr:    174.53, r:     174.53
Peak table: 500(sub) 1201(all)
Best cell:    87 indexed, Niggli aP(31, 0):    10.43    10.43    10.57    82.34    62.38    77.95 prim:    995.50, red:     995.50
Make subset: 0.00020
Make T-vectors: 0.08103
Make unit cell: 0.08905
UM TTT INFO: Volume check
Primitive unit cell refinement volume check
   UB - matrix:
       0.001958    0.001381   -0.001148   (  0.000012    0.000003    0.000002 )
      -0.001692    0.001811   -0.000519   (  0.000011    0.000003    0.000002 )
      -0.000795    0.000946    0.002364   (  0.000012    0.000003    0.000002 )
   M - matrix:
       0.000007   -0.000001   -0.000003   (  0.000000    0.000000    0.000000 )
      -0.000001    0.000006   -0.000000   (  0.000000    0.000000    0.000000 )
      -0.000003   -0.000000    0.000007   (  0.000000    0.000000    0.000000 )
    unit cell:
      10.60(4) 10.42(3) 10.58(2)       
      82.3(2)  62.5(3)  78.0(3)  
      V = 1012(5) 
   UB - matrix:
       0.001940    0.001388   -0.001142   (  0.000011    0.000003    0.000002 )
      -0.001687    0.001808   -0.000522   (  0.000011    0.000003    0.000002 )
      -0.000804    0.000949    0.002365   (  0.000012    0.000003    0.000002 )
   M - matrix:
       0.000007   -0.000001   -0.000003   (  0.000000    0.000000    0.000000 )
      -0.000001    0.000006   -0.000000   (  0.000000    0.000000    0.000000 )
      -0.000003   -0.000000    0.000007   (  0.000000    0.000000    0.000000 )
    unit cell:
      10.66(4) 10.41(3) 10.59(2)       
      82.3(2)  62.4(3)  77.9(3)  
      V = 1018(5) 
   UB - matrix:
       0.001933    0.001391   -0.001138   (  0.000011    0.000003    0.000002 )
      -0.001682    0.001805   -0.000525   (  0.000012    0.000003    0.000002 )
      -0.000811    0.000952    0.002365   (  0.000012    0.000003    0.000002 )
   M - matrix:
       0.000007   -0.000001   -0.000003   (  0.000000    0.000000    0.000000 )
      -0.000001    0.000006   -0.000000   (  0.000000    0.000000    0.000000 )
      -0.000003   -0.000000    0.000007   (  0.000000    0.000000    0.000000 )
    unit cell:
      10.69(4) 10.40(3) 10.60(2)       
      82.3(2)  62.4(3)  77.9(3)  
      V = 1020(5) 
UM TTT INFO: No smaller volume found
Primitive unit cell refinement
UB fit with 304 obs out of 1201 (total:1201,skipped:0) (25.31%)
   UB - matrix:
       0.002007    0.001367   -0.001152   (  0.000002    0.000002    0.000002 )
      -0.001720    0.001813   -0.000509   (  0.000002    0.000001    0.000001 )
      -0.000791    0.000960    0.002358   (  0.000002    0.000001    0.000001 )
   M - matrix:
       0.000008   -0.000001   -0.000003   (  0.000000    0.000000    0.000000 )
      -0.000001    0.000006   -0.000000   (  0.000000    0.000000    0.000000 )
      -0.000003   -0.000000    0.000007   (  0.000000    0.000000    0.000000 )
    unit cell:
      10.395(8) 10.409(7) 10.583(5)       
      82.81(5)  62.59(6)  78.21(6)  
      V = 995(1) 
   UB - matrix:
       0.002009    0.001367   -0.001153   (  0.000002    0.000002    0.000001 )
      -0.001720    0.001812   -0.000509   (  0.000001    0.000001    0.000001 )
      -0.000791    0.000960    0.002358   (  0.000002    0.000001    0.000001 )
   M - matrix:
       0.000008   -0.000001   -0.000003   (  0.000000    0.000000    0.000000 )
      -0.000001    0.000006   -0.000000   (  0.000000    0.000000    0.000000 )
      -0.000003   -0.000000    0.000007   (  0.000000    0.000000    0.000000 )
UB fit with 303 obs out of 1201 (total:1201,skipped:0) (25.23%)
    unit cell:
      10.390(7) 10.408(7) 10.583(5)       
      82.84(5)  62.58(6)  78.24(6)  
      V = 994(1) 
um TTT end at 0.331148 seconds
No results found in CSD
Writing tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7300\exp_7300_peakhunt"
UB fit with 303 obs out of 303 (total:1201,skipped:898) (100.00%)
   UB - matrix:
       0.002009    0.001367   -0.001153   (  0.000002    0.000002    0.000001 )
      -0.001719    0.001812   -0.000509   (  0.000001    0.000001    0.000001 )
      -0.000791    0.000960    0.002358   (  0.000002    0.000001    0.000001 )
   M - matrix:
       0.000008   -0.000001   -0.000003   (  0.000000    0.000000    0.000000 )
      -0.000001    0.000006   -0.000000   (  0.000000    0.000000    0.000000 )
      -0.000003   -0.000000    0.000007   (  0.000000    0.000000    0.000000 )
    unit cell:
      10.390(7) 10.407(7) 10.583(5)       
      82.84(5)  62.59(6)  78.26(6)  
      V = 994(1) 
   UB - matrix:
       0.002009    0.001367   -0.001153   (  0.000002    0.000002    0.000001 )
      -0.001719    0.001812   -0.000509   (  0.000001    0.000001    0.000001 )
      -0.000791    0.000960    0.002358   (  0.000002    0.000001    0.000001 )
   M - matrix:
       0.000008   -0.000001   -0.000003   (  0.000000    0.000000    0.000000 )
      -0.000001    0.000006   -0.000000   (  0.000000    0.000000    0.000000 )
      -0.000003   -0.000000    0.000007   (  0.000000    0.000000    0.000000 )
UB fit with 303 obs out of 303 (total:1201,skipped:898) (100.00%)
    unit cell:
      10.390(7) 10.407(7) 10.583(5)       
      82.84(5)  62.59(6)  78.26(6)  
      V = 994(1) 
OTKP changes: 294 1 1 1 
Cycle   1 - Res:     0.039902, da=0.036343, sx=0.001112, sy=0.001685, h=0.011831, k=0.009452, l=0.006164, LM=0.000000
Cycle   2 - Res:     0.034746, da=0.032476, sx=0.000940, sy=0.001501, h=0.007762, k=0.007692, l=0.005482, LM=0.000000
Cycle   3 - Res:     0.034806, da=0.032549, sx=0.000940, sy=0.001495, h=0.007748, k=0.007691, l=0.005451, LM=0.000000
Cycle   4 - Res:     0.034797, da=0.032540, sx=0.000940, sy=0.001495, h=0.007747, k=0.007691, l=0.005451, LM=0.000000
Cycle   5 - Res:     0.034798, da=0.032541, sx=0.000940, sy=0.001495, h=0.007747, k=0.007691, l=0.005451, LM=0.000000
Cycle   6 - Res:     0.034798, da=0.032541, sx=0.000940, sy=0.001495, h=0.007747, k=0.007691, l=0.005451, LM=0.000000
Cycle   7 - Res:     0.034798, da=0.032541, sx=0.000940, sy=0.001495, h=0.007747, k=0.007691, l=0.005451, LM=0.000000
Cycle   8 - Res:     0.034798, da=0.032541, sx=0.000940, sy=0.001495, h=0.007747, k=0.007691, l=0.005451, LM=0.000000
Model change (all parameters):
Omega Offset        0.000000      0.000000               0               0  0
Kappa Offset        0.000000      0.000000               0               0  0
Phi Offset          0.000000      0.000000               0               0  0
Alpha Value        50.000000     50.000000               0               0  0
Beta Value          0.000000      0.000000               0               0  0
Theta Offset        0.000000      0.000000               0               0  0
Det. D. Scale     647.000000    647.000000               0               0  0
Det. Offset X     387.040746    386.986722      -0.0540235     0.000126248  1
Det. Offset Y     192.880409    192.821124      -0.0592855     0.000126189  1
Det. Rot. X         3.900000      3.226624       -0.673376     0.000204134  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     -21.226934    -21.838309       -0.611375      0.00024861  1
Cryst. Rot. Y     -16.646263    -17.096270       -0.450007     0.000232304  1
Cryst. Rot. Z      40.555284     40.500789      -0.0544943     0.000197614  1
Rec. latt. a*       0.109942      0.109942     3.46403e-07     3.61158e-07  1
Rec. latt. b*       0.098207      0.098343     0.000135875     2.63398e-07  1
Rec. latt. c*       0.106511      0.106435    -7.57193e-05     2.14434e-07  1
Rec. latt. al*     92.035751     91.899206       -0.136546     0.000198838  1
Rec. latt. be*    116.604618    116.696329       0.0917111     0.000225364  1
Rec. latt. ga*     99.551868     99.672113        0.120246     0.000249404  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:
       0.002005    0.001367   -0.001155   (  0.000001    0.000001    0.000001 )
      -0.001713    0.001802   -0.000532   (  0.000001    0.000001    0.000001 )
      -0.000810    0.000987    0.002350   (  0.000001    0.000001    0.000001 )
   M - matrix:
       0.000008   -0.000001   -0.000003   (  0.000000    0.000000    0.000000 )
      -0.000001    0.000006   -0.000000   (  0.000000    0.000000    0.000000 )
      -0.000003   -0.000000    0.000007   (  0.000000    0.000000    0.000000 )
UB fit with 300 obs out of 303 (total:1201,skipped:898) (99.01%)
    unit cell:
      10.403(5) 10.396(5) 10.595(4)       
      82.92(4)  62.52(4)  78.17(4)  
      V = 994.5(8) 
   UB - matrix:
       0.002005    0.001367   -0.001155   (  0.000001    0.000001    0.000001 )
      -0.001713    0.001802   -0.000532   (  0.000001    0.000001    0.000001 )
      -0.000810    0.000987    0.002350   (  0.000001    0.000001    0.000001 )
   M - matrix:
       0.000008   -0.000001   -0.000003   (  0.000000    0.000000    0.000000 )
      -0.000001    0.000006   -0.000000   (  0.000000    0.000000    0.000000 )
      -0.000003   -0.000000    0.000007   (  0.000000    0.000000    0.000000 )
UB fit with 300 obs out of 303 (total:1201,skipped:898) (99.01%)
    unit cell:
      10.403(5) 10.396(5) 10.595(4)       
      82.92(4)  62.52(4)  78.17(4)  
      V = 994.5(8) 
UB fit with 300 obs out of 303 (total:1201,skipped:898) (99.01%)
   UB - matrix:
       0.002005    0.001367   -0.001155   (  0.000001    0.000001    0.000001 )
      -0.001713    0.001802   -0.000532   (  0.000001    0.000001    0.000001 )
      -0.000810    0.000987    0.002350   (  0.000001    0.000001    0.000001 )
   M - matrix:
       0.000008   -0.000001   -0.000003   (  0.000000    0.000000    0.000000 )
      -0.000001    0.000006   -0.000000   (  0.000000    0.000000    0.000000 )
      -0.000003   -0.000000    0.000007   (  0.000000    0.000000    0.000000 )
    unit cell:
      10.403(5) 10.396(5) 10.595(4)       
      82.92(4)  62.52(4)  78.17(4)  
      V = 994.5(8) 
   UB - matrix:
       0.002005    0.001367   -0.001155   (  0.000001    0.000001    0.000001 )
      -0.001713    0.001802   -0.000532   (  0.000001    0.000001    0.000001 )
      -0.000810    0.000987    0.002350   (  0.000001    0.000001    0.000001 )
   M - matrix:
       0.000008   -0.000001   -0.000003   (  0.000000    0.000000    0.000000 )
      -0.000001    0.000006   -0.000000   (  0.000000    0.000000    0.000000 )
      -0.000003   -0.000000    0.000007   (  0.000000    0.000000    0.000000 )
UB fit with 300 obs out of 303 (total:1201,skipped:898) (99.01%)
    unit cell:
      10.403(5) 10.396(5) 10.595(4)       
      82.92(4)  62.52(4)  78.17(4)  
      V = 994.5(8) 
OTKP changes: 291 1 1 1 
Cycle   1 - Res:     0.020324, da=0.017376, sx=0.000765, sy=0.001293, h=0.006441, k=0.006691, l=0.004756, LM=0.000000
Cycle   2 - Res:     0.020323, da=0.017420, sx=0.000761, sy=0.001291, h=0.006302, k=0.006730, l=0.004724, LM=0.000000
Cycle   3 - Res:     0.020325, da=0.017423, sx=0.000761, sy=0.001290, h=0.006302, k=0.006730, l=0.004724, LM=0.000000
Cycle   4 - Res:     0.020325, da=0.017422, sx=0.000761, sy=0.001290, h=0.006302, k=0.006730, l=0.004724, LM=0.000000
Cycle   5 - Res:     0.020325, da=0.017422, sx=0.000761, sy=0.001290, h=0.006302, k=0.006730, l=0.004724, LM=0.000000
Cycle   6 - Res:     0.020325, da=0.017422, sx=0.000761, sy=0.001290, h=0.006302, k=0.006730, l=0.004724, LM=0.000000
Cycle   7 - Res:     0.020325, da=0.017422, sx=0.000761, sy=0.001290, h=0.006302, k=0.006730, l=0.004724, 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     386.986722    386.985622     -0.00110001     7.45453e-05  1
Det. Offset Y     192.821124    192.812000     -0.00912349     7.45044e-05  1
Det. Rot. X         3.226624      3.177205      -0.0494194     0.000120399  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     -21.846615    -21.891273      -0.0446583     0.000146484  1
Cryst. Rot. Y     -17.082739    -17.115793      -0.0330543     0.000136804  1
Cryst. Rot. Z      40.514595     40.510761     -0.00383394     0.000116374  1
Rec. latt. a*       0.109914      0.109913    -6.80996e-07     2.12672e-07  1
Rec. latt. b*       0.098333      0.098343     9.87231e-06     1.54779e-07  1
Rec. latt. c*       0.106442      0.106436    -6.04684e-06     1.26034e-07  1
Rec. latt. al*     91.889456     91.879493     -0.00996337     0.000116901  1
Rec. latt. be*    116.681516    116.687999      0.00648292     0.000132653  1
Rec. latt. ga*     99.691197     99.700544      0.00934761     0.000146938  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:
       0.002004    0.001367   -0.001155   (  0.000001    0.000001    0.000001 )
      -0.001713    0.001801   -0.000533   (  0.000001    0.000001    0.000001 )
      -0.000813    0.000989    0.002349   (  0.000001    0.000001    0.000001 )
   M - matrix:
       0.000008   -0.000001   -0.000003   (  0.000000    0.000000    0.000000 )
      -0.000001    0.000006   -0.000000   (  0.000000    0.000000    0.000000 )
      -0.000003   -0.000000    0.000007   (  0.000000    0.000000    0.000000 )
UB fit with 299 obs out of 303 (total:1201,skipped:898) (98.68%)
    unit cell:
      10.404(5) 10.397(5) 10.597(4)       
      82.92(3)  62.51(4)  78.14(4)  
      V = 994.6(7) 
   UB - matrix:
       0.002004    0.001367   -0.001155   (  0.000001    0.000001    0.000001 )
      -0.001713    0.001801   -0.000533   (  0.000001    0.000001    0.000001 )
      -0.000813    0.000989    0.002349   (  0.000001    0.000001    0.000001 )
   M - matrix:
       0.000008   -0.000001   -0.000003   (  0.000000    0.000000    0.000000 )
      -0.000001    0.000006   -0.000000   (  0.000000    0.000000    0.000000 )
      -0.000003   -0.000000    0.000007   (  0.000000    0.000000    0.000000 )
UB fit with 299 obs out of 303 (total:1201,skipped:898) (98.68%)
    unit cell:
      10.404(5) 10.397(5) 10.597(4)       
      82.92(3)  62.51(4)  78.14(4)  
      V = 994.6(7) 
UB fit with 299 obs out of 303 (total:1201,skipped:898) (98.68%)
   UB - matrix:
       0.002004    0.001367   -0.001155   (  0.000001    0.000001    0.000001 )
      -0.001713    0.001801   -0.000533   (  0.000001    0.000001    0.000001 )
      -0.000813    0.000989    0.002349   (  0.000001    0.000001    0.000001 )
   M - matrix:
       0.000008   -0.000001   -0.000003   (  0.000000    0.000000    0.000000 )
      -0.000001    0.000006   -0.000000   (  0.000000    0.000000    0.000000 )
      -0.000003   -0.000000    0.000007   (  0.000000    0.000000    0.000000 )
    unit cell:
      10.404(5) 10.397(5) 10.597(4)       
      82.92(3)  62.51(4)  78.14(4)  
      V = 994.6(7) 
   UB - matrix:
       0.002004    0.001367   -0.001155   (  0.000001    0.000001    0.000001 )
      -0.001713    0.001801   -0.000533   (  0.000001    0.000001    0.000001 )
      -0.000813    0.000989    0.002349   (  0.000001    0.000001    0.000001 )
   M - matrix:
       0.000008   -0.000001   -0.000003   (  0.000000    0.000000    0.000000 )
      -0.000001    0.000006   -0.000000   (  0.000000    0.000000    0.000000 )
      -0.000003   -0.000000    0.000007   (  0.000000    0.000000    0.000000 )
UB fit with 299 obs out of 303 (total:1201,skipped:898) (98.68%)
    unit cell:
      10.404(5) 10.397(5) 10.597(4)       
      82.92(3)  62.51(4)  78.14(4)  
      V = 994.6(7) 
OTKP changes: 290 1 1 1 
Cycle   1 - Res:     0.020013, da=0.017265, sx=0.000763, sy=0.001192, h=0.006308, k=0.006248, l=0.004648, LM=0.000000
Cycle   2 - Res:     0.020008, da=0.017253, sx=0.000763, sy=0.001192, h=0.006323, k=0.006250, l=0.004649, LM=0.000000
Cycle   3 - Res:     0.020008, da=0.017253, sx=0.000763, sy=0.001192, h=0.006323, k=0.006250, l=0.004649, LM=0.000000
Cycle   4 - Res:     0.020008, da=0.017253, sx=0.000763, sy=0.001192, h=0.006323, k=0.006250, l=0.004649, LM=0.000000
Cycle   5 - Res:     0.020008, da=0.017253, sx=0.000763, sy=0.001192, h=0.006323, k=0.006250, l=0.004649, 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     386.985622    386.984625    -0.000997668      7.3659e-05  1
Det. Offset Y     192.812000    192.805043     -0.00695681     7.36247e-05  1
Det. Rot. X         3.177205      3.182124      0.00491931     0.000118867  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     -21.884287    -21.879589      0.00469806     0.000144767  1
Cryst. Rot. Y     -17.127093    -17.123995      0.00309847     0.000135067  1
Cryst. Rot. Z      40.522310     40.522717     0.000406911     0.000115126  1
Rec. latt. a*       0.109929      0.109929     2.90153e-07     2.10469e-07  1
Rec. latt. b*       0.098333      0.098332    -1.20141e-06     1.52754e-07  1
Rec. latt. c*       0.106439      0.106439     3.10565e-07     1.24321e-07  1
Rec. latt. al*     91.879153     91.880461      0.00130796     0.000115408  1
Rec. latt. be*    116.693652    116.693163    -0.000488638     0.000131087  1
Rec. latt. ga*     99.712914     99.711997    -0.000916312     0.000145286  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:
       0.002004    0.001367   -0.001155   (  0.000001    0.000001    0.000001 )
      -0.001713    0.001801   -0.000533   (  0.000001    0.000001    0.000001 )
      -0.000812    0.000989    0.002349   (  0.000001    0.000001    0.000001 )
   M - matrix:
       0.000008   -0.000001   -0.000003   (  0.000000    0.000000    0.000000 )
      -0.000001    0.000006   -0.000000   (  0.000000    0.000000    0.000000 )
      -0.000003   -0.000000    0.000007   (  0.000000    0.000000    0.000000 )
UB fit with 299 obs out of 303 (total:1201,skipped:898) (98.68%)
    unit cell:
      10.404(5) 10.397(5) 10.597(4)       
      82.92(3)  62.51(4)  78.15(4)  
      V = 994.6(7) 
   UB - matrix:
       0.002004    0.001367   -0.001155   (  0.000001    0.000001    0.000001 )
      -0.001713    0.001801   -0.000533   (  0.000001    0.000001    0.000001 )
      -0.000812    0.000989    0.002349   (  0.000001    0.000001    0.000001 )
   M - matrix:
       0.000008   -0.000001   -0.000003   (  0.000000    0.000000    0.000000 )
      -0.000001    0.000006   -0.000000   (  0.000000    0.000000    0.000000 )
      -0.000003   -0.000000    0.000007   (  0.000000    0.000000    0.000000 )
UB fit with 299 obs out of 303 (total:1201,skipped:898) (98.68%)
    unit cell:
      10.404(5) 10.397(5) 10.597(4)       
      82.92(3)  62.51(4)  78.15(4)  
      V = 994.6(7) 
UB fit with 299 obs out of 303 (total:1201,skipped:898) (98.68%)
   UB - matrix:
       0.002004    0.001367   -0.001155   (  0.000001    0.000001    0.000001 )
      -0.001713    0.001801   -0.000533   (  0.000001    0.000001    0.000001 )
      -0.000812    0.000989    0.002349   (  0.000001    0.000001    0.000001 )
   M - matrix:
       0.000008   -0.000001   -0.000003   (  0.000000    0.000000    0.000000 )
      -0.000001    0.000006   -0.000000   (  0.000000    0.000000    0.000000 )
      -0.000003   -0.000000    0.000007   (  0.000000    0.000000    0.000000 )
    unit cell:
      10.404(5) 10.397(5) 10.597(4)       
      82.92(3)  62.51(4)  78.15(4)  
      V = 994.6(7) 
   UB - matrix:
       0.002004    0.001367   -0.001155   (  0.000001    0.000001    0.000001 )
      -0.001713    0.001801   -0.000533   (  0.000001    0.000001    0.000001 )
      -0.000812    0.000989    0.002349   (  0.000001    0.000001    0.000001 )
   M - matrix:
       0.000008   -0.000001   -0.000003   (  0.000000    0.000000    0.000000 )
      -0.000001    0.000006   -0.000000   (  0.000000    0.000000    0.000000 )
      -0.000003   -0.000000    0.000007   (  0.000000    0.000000    0.000000 )
UB fit with 299 obs out of 303 (total:1201,skipped:898) (98.68%)
    unit cell:
      10.404(5) 10.397(5) 10.597(4)       
      82.92(3)  62.51(4)  78.15(4)  
      V = 994.6(7) 
OTKP changes: 290 1 1 1 
Cycle   1 - Res:     0.020008, da=0.017253, sx=0.000763, sy=0.001192, h=0.006323, k=0.006250, l=0.004649, LM=0.000000
Cycle   2 - Res:     0.020008, da=0.017253, sx=0.000763, sy=0.001192, h=0.006323, k=0.006250, l=0.004649, LM=0.000000
Cycle   3 - Res:     0.020008, da=0.017253, sx=0.000763, sy=0.001192, h=0.006323, k=0.006250, l=0.004649, 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     386.984625    386.984625               0      7.3659e-05  1
Det. Offset Y     192.805043    192.805043               0     7.36247e-05  1
Det. Rot. X         3.182124      3.182124    -3.28626e-14     0.000118867  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     -21.879594    -21.879589     5.41461e-06     0.000144767  1
Cryst. Rot. Y     -17.124001    -17.123995     5.85616e-06     0.000135067  1
Cryst. Rot. Z      40.522720     40.522717    -3.54407e-06     0.000115126  1
Rec. latt. a*       0.109929      0.109929     1.72144e-08     2.10469e-07  1
Rec. latt. b*       0.098332      0.098332     3.51547e-09     1.52754e-07  1
Rec. latt. c*       0.106439      0.106439     4.76456e-09     1.24321e-07  1
Rec. latt. al*     91.880454     91.880461     6.88913e-06     0.000115408  1
Rec. latt. be*    116.693165    116.693163    -1.56982e-06     0.000131087  1
Rec. latt. ga*     99.712009     99.711997    -1.11438e-05     0.000145286  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:
       0.002004    0.001367   -0.001155   (  0.000001    0.000001    0.000001 )
      -0.001713    0.001801   -0.000533   (  0.000001    0.000001    0.000001 )
      -0.000812    0.000989    0.002349   (  0.000001    0.000001    0.000001 )
   M - matrix:
       0.000008   -0.000001   -0.000003   (  0.000000    0.000000    0.000000 )
      -0.000001    0.000006   -0.000000   (  0.000000    0.000000    0.000000 )
      -0.000003   -0.000000    0.000007   (  0.000000    0.000000    0.000000 )
UB fit with 299 obs out of 303 (total:1201,skipped:898) (98.68%)
    unit cell:
      10.404(5) 10.397(5) 10.597(4)       
      82.92(3)  62.51(4)  78.15(4)  
      V = 994.6(7) 
   UB - matrix:
       0.002004    0.001367   -0.001155   (  0.000001    0.000001    0.000001 )
      -0.001713    0.001801   -0.000533   (  0.000001    0.000001    0.000001 )
      -0.000812    0.000989    0.002349   (  0.000001    0.000001    0.000001 )
   M - matrix:
       0.000008   -0.000001   -0.000003   (  0.000000    0.000000    0.000000 )
      -0.000001    0.000006   -0.000000   (  0.000000    0.000000    0.000000 )
      -0.000003   -0.000000    0.000007   (  0.000000    0.000000    0.000000 )
UB fit with 299 obs out of 303 (total:1201,skipped:898) (98.68%)
    unit cell:
      10.404(5) 10.397(5) 10.597(4)       
      82.92(3)  62.51(4)  78.15(4)  
      V = 994.6(7) 
UB fit with 299 obs out of 303 (total:1201,skipped:898) (98.68%)
   UB - matrix:
       0.002004    0.001367   -0.001155   (  0.000001    0.000001    0.000001 )
      -0.001713    0.001801   -0.000533   (  0.000001    0.000001    0.000001 )
      -0.000812    0.000989    0.002349   (  0.000001    0.000001    0.000001 )
   M - matrix:
       0.000008   -0.000001   -0.000003   (  0.000000    0.000000    0.000000 )
      -0.000001    0.000006   -0.000000   (  0.000000    0.000000    0.000000 )
      -0.000003   -0.000000    0.000007   (  0.000000    0.000000    0.000000 )
    unit cell:
      10.404(5) 10.397(5) 10.597(4)       
      82.92(3)  62.51(4)  78.15(4)  
      V = 994.6(7) 
   UB - matrix:
       0.002004    0.001367   -0.001155   (  0.000001    0.000001    0.000001 )
      -0.001713    0.001801   -0.000533   (  0.000001    0.000001    0.000001 )
      -0.000812    0.000989    0.002349   (  0.000001    0.000001    0.000001 )
   M - matrix:
       0.000008   -0.000001   -0.000003   (  0.000000    0.000000    0.000000 )
      -0.000001    0.000006   -0.000000   (  0.000000    0.000000    0.000000 )
      -0.000003   -0.000000    0.000007   (  0.000000    0.000000    0.000000 )
UB fit with 299 obs out of 303 (total:1201,skipped:898) (98.68%)
    unit cell:
      10.404(5) 10.397(5) 10.597(4)       
      82.92(3)  62.51(4)  78.15(4)  
      V = 994.6(7) 
OTKP changes: 290 1 1 1 
Cycle   1 - Res:     0.020008, da=0.017253, sx=0.000763, sy=0.001192, h=0.006323, k=0.006250, l=0.004649, LM=0.000000
Cycle   2 - Res:     0.020008, da=0.017253, sx=0.000763, sy=0.001192, h=0.006323, k=0.006250, l=0.004649, LM=0.000000
Cycle   3 - Res:     0.020008, da=0.017253, sx=0.000763, sy=0.001192, h=0.006323, k=0.006250, l=0.004649, 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     386.984625    386.984625               0      7.3659e-05  1
Det. Offset Y     192.805043    192.805043               0     7.36247e-05  1
Det. Rot. X         3.182124      3.182124      3.9968e-15     0.000118867  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     -21.879594    -21.879589     5.41461e-06     0.000144767  1
Cryst. Rot. Y     -17.124001    -17.123995     5.85616e-06     0.000135067  1
Cryst. Rot. Z      40.522720     40.522717    -3.54407e-06     0.000115126  1
Rec. latt. a*       0.109929      0.109929     1.72144e-08     2.10469e-07  1
Rec. latt. b*       0.098332      0.098332     3.51547e-09     1.52754e-07  1
Rec. latt. c*       0.106439      0.106439     4.76456e-09     1.24321e-07  1
Rec. latt. al*     91.880454     91.880461     6.88913e-06     0.000115408  1
Rec. latt. be*    116.693165    116.693163    -1.56982e-06     0.000131087  1
Rec. latt. ga*     99.712009     99.711997    -1.11438e-05     0.000145286  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:
       0.002004    0.001367   -0.001155   (  0.000001    0.000001    0.000001 )
      -0.001713    0.001801   -0.000533   (  0.000001    0.000001    0.000001 )
      -0.000812    0.000989    0.002349   (  0.000001    0.000001    0.000001 )
   M - matrix:
       0.000008   -0.000001   -0.000003   (  0.000000    0.000000    0.000000 )
      -0.000001    0.000006   -0.000000   (  0.000000    0.000000    0.000000 )
      -0.000003   -0.000000    0.000007   (  0.000000    0.000000    0.000000 )
UB fit with 299 obs out of 303 (total:1201,skipped:898) (98.68%)
    unit cell:
      10.404(5) 10.397(5) 10.597(4)       
      82.92(3)  62.51(4)  78.15(4)  
      V = 994.6(7) 
   UB - matrix:
       0.002004    0.001367   -0.001155   (  0.000001    0.000001    0.000001 )
      -0.001713    0.001801   -0.000533   (  0.000001    0.000001    0.000001 )
      -0.000812    0.000989    0.002349   (  0.000001    0.000001    0.000001 )
   M - matrix:
       0.000008   -0.000001   -0.000003   (  0.000000    0.000000    0.000000 )
      -0.000001    0.000006   -0.000000   (  0.000000    0.000000    0.000000 )
      -0.000003   -0.000000    0.000007   (  0.000000    0.000000    0.000000 )
UB fit with 299 obs out of 303 (total:1201,skipped:898) (98.68%)
    unit cell:
      10.404(5) 10.397(5) 10.597(4)       
      82.92(3)  62.51(4)  78.15(4)  
      V = 994.6(7) 
UB fit with 299 obs out of 303 (total:1201,skipped:898) (98.68%)
   UB - matrix:
       0.002004    0.001367   -0.001155   (  0.000001    0.000001    0.000001 )
      -0.001713    0.001801   -0.000533   (  0.000001    0.000001    0.000001 )
      -0.000812    0.000989    0.002349   (  0.000001    0.000001    0.000001 )
   M - matrix:
       0.000008   -0.000001   -0.000003   (  0.000000    0.000000    0.000000 )
      -0.000001    0.000006   -0.000000   (  0.000000    0.000000    0.000000 )
      -0.000003   -0.000000    0.000007   (  0.000000    0.000000    0.000000 )
    unit cell:
      10.404(5) 10.397(5) 10.597(4)       
      82.92(3)  62.51(4)  78.15(4)  
      V = 994.6(7) 
   UB - matrix:
       0.002004    0.001367   -0.001155   (  0.000001    0.000001    0.000001 )
      -0.001713    0.001801   -0.000533   (  0.000001    0.000001    0.000001 )
      -0.000812    0.000989    0.002349   (  0.000001    0.000001    0.000001 )
   M - matrix:
       0.000008   -0.000001   -0.000003   (  0.000000    0.000000    0.000000 )
      -0.000001    0.000006   -0.000000   (  0.000000    0.000000    0.000000 )
      -0.000003   -0.000000    0.000007   (  0.000000    0.000000    0.000000 )
UB fit with 299 obs out of 303 (total:1201,skipped:898) (98.68%)
    unit cell:
      10.404(5) 10.397(5) 10.597(4)       
      82.92(3)  62.51(4)  78.15(4)  
      V = 994.6(7) 
OTKP changes: 290 1 1 1 
Cycle   1 - Res:     0.020008, da=0.017253, sx=0.000763, sy=0.001192, h=0.006323, k=0.006250, l=0.004649, LM=0.000000
Cycle   2 - Res:     0.020008, da=0.017253, sx=0.000763, sy=0.001192, h=0.006323, k=0.006250, l=0.004649, LM=0.000000
Cycle   3 - Res:     0.020008, da=0.017253, sx=0.000763, sy=0.001192, h=0.006323, k=0.006250, l=0.004649, 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     386.984625    386.984625               0      7.3659e-05  1
Det. Offset Y     192.805043    192.805043               0     7.36247e-05  1
Det. Rot. X         3.182124      3.182124     4.44089e-16     0.000118867  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     -21.879594    -21.879589     5.41461e-06     0.000144767  1
Cryst. Rot. Y     -17.124001    -17.123995     5.85616e-06     0.000135067  1
Cryst. Rot. Z      40.522720     40.522717    -3.54407e-06     0.000115126  1
Rec. latt. a*       0.109929      0.109929     1.72144e-08     2.10469e-07  1
Rec. latt. b*       0.098332      0.098332     3.51547e-09     1.52754e-07  1
Rec. latt. c*       0.106439      0.106439     4.76456e-09     1.24321e-07  1
Rec. latt. al*     91.880454     91.880461     6.88913e-06     0.000115408  1
Rec. latt. be*    116.693165    116.693163    -1.56982e-06     0.000131087  1
Rec. latt. ga*     99.712009     99.711997    -1.11438e-05     0.000145286  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:
       0.002004    0.001367   -0.001155   (  0.000001    0.000001    0.000001 )
      -0.001713    0.001801   -0.000533   (  0.000001    0.000001    0.000001 )
      -0.000812    0.000989    0.002349   (  0.000001    0.000001    0.000001 )
   M - matrix:
       0.000008   -0.000001   -0.000003   (  0.000000    0.000000    0.000000 )
      -0.000001    0.000006   -0.000000   (  0.000000    0.000000    0.000000 )
      -0.000003   -0.000000    0.000007   (  0.000000    0.000000    0.000000 )
UB fit with 299 obs out of 303 (total:1201,skipped:898) (98.68%)
    unit cell:
      10.404(5) 10.397(5) 10.597(4)       
      82.92(3)  62.51(4)  78.15(4)  
      V = 994.6(7) 
   UB - matrix:
       0.002004    0.001367   -0.001155   (  0.000001    0.000001    0.000001 )
      -0.001713    0.001801   -0.000533   (  0.000001    0.000001    0.000001 )
      -0.000812    0.000989    0.002349   (  0.000001    0.000001    0.000001 )
   M - matrix:
       0.000008   -0.000001   -0.000003   (  0.000000    0.000000    0.000000 )
      -0.000001    0.000006   -0.000000   (  0.000000    0.000000    0.000000 )
      -0.000003   -0.000000    0.000007   (  0.000000    0.000000    0.000000 )
UB fit with 299 obs out of 303 (total:1201,skipped:898) (98.68%)
    unit cell:
      10.404(5) 10.397(5) 10.597(4)       
      82.92(3)  62.51(4)  78.15(4)  
      V = 994.6(7) 
UB fit with 299 obs out of 303 (total:1201,skipped:898) (98.68%)
   UB - matrix:
       0.002004    0.001367   -0.001155   (  0.000001    0.000001    0.000001 )
      -0.001713    0.001801   -0.000533   (  0.000001    0.000001    0.000001 )
      -0.000812    0.000989    0.002349   (  0.000001    0.000001    0.000001 )
   M - matrix:
       0.000008   -0.000001   -0.000003   (  0.000000    0.000000    0.000000 )
      -0.000001    0.000006   -0.000000   (  0.000000    0.000000    0.000000 )
      -0.000003   -0.000000    0.000007   (  0.000000    0.000000    0.000000 )
    unit cell:
      10.404(5) 10.397(5) 10.597(4)       
      82.92(3)  62.51(4)  78.15(4)  
      V = 994.6(7) 
   UB - matrix:
       0.002004    0.001367   -0.001155   (  0.000001    0.000001    0.000001 )
      -0.001713    0.001801   -0.000533   (  0.000001    0.000001    0.000001 )
      -0.000812    0.000989    0.002349   (  0.000001    0.000001    0.000001 )
   M - matrix:
       0.000008   -0.000001   -0.000003   (  0.000000    0.000000    0.000000 )
      -0.000001    0.000006   -0.000000   (  0.000000    0.000000    0.000000 )
      -0.000003   -0.000000    0.000007   (  0.000000    0.000000    0.000000 )
UB fit with 299 obs out of 303 (total:1201,skipped:898) (98.68%)
    unit cell:
      10.404(5) 10.397(5) 10.597(4)       
      82.92(3)  62.51(4)  78.15(4)  
      V = 994.6(7) 
OTKP changes: 290 1 1 1 
Cycle   1 - Res:     0.020008, da=0.017253, sx=0.000763, sy=0.001192, h=0.006323, k=0.006250, l=0.004649, LM=0.000000
Cycle   2 - Res:     0.020008, da=0.017253, sx=0.000763, sy=0.001192, h=0.006323, k=0.006250, l=0.004649, LM=0.000000
Cycle   3 - Res:     0.020008, da=0.017253, sx=0.000763, sy=0.001192, h=0.006323, k=0.006250, l=0.004649, 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     386.984625    386.984625               0      7.3659e-05  1
Det. Offset Y     192.805043    192.805043               0     7.36247e-05  1
Det. Rot. X         3.182124      3.182124     4.44089e-16     0.000118867  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     -21.879594    -21.879589     5.41461e-06     0.000144767  1
Cryst. Rot. Y     -17.124001    -17.123995     5.85616e-06     0.000135067  1
Cryst. Rot. Z      40.522720     40.522717    -3.54407e-06     0.000115126  1
Rec. latt. a*       0.109929      0.109929     1.72144e-08     2.10469e-07  1
Rec. latt. b*       0.098332      0.098332     3.51547e-09     1.52754e-07  1
Rec. latt. c*       0.106439      0.106439     4.76456e-09     1.24321e-07  1
Rec. latt. al*     91.880454     91.880461     6.88913e-06     0.000115408  1
Rec. latt. be*    116.693165    116.693163    -1.56982e-06     0.000131087  1
Rec. latt. ga*     99.712009     99.711997    -1.11438e-05     0.000145286  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:
       0.002004    0.001367   -0.001155   (  0.000001    0.000001    0.000001 )
      -0.001713    0.001801   -0.000533   (  0.000001    0.000001    0.000001 )
      -0.000812    0.000989    0.002349   (  0.000001    0.000001    0.000001 )
   M - matrix:
       0.000008   -0.000001   -0.000003   (  0.000000    0.000000    0.000000 )
      -0.000001    0.000006   -0.000000   (  0.000000    0.000000    0.000000 )
      -0.000003   -0.000000    0.000007   (  0.000000    0.000000    0.000000 )
UB fit with 299 obs out of 303 (total:1201,skipped:898) (98.68%)
    unit cell:
      10.404(5) 10.397(5) 10.597(4)       
      82.92(3)  62.51(4)  78.15(4)  
      V = 994.6(7) 
   UB - matrix:
       0.002004    0.001367   -0.001155   (  0.000001    0.000001    0.000001 )
      -0.001713    0.001801   -0.000533   (  0.000001    0.000001    0.000001 )
      -0.000812    0.000989    0.002349   (  0.000001    0.000001    0.000001 )
   M - matrix:
       0.000008   -0.000001   -0.000003   (  0.000000    0.000000    0.000000 )
      -0.000001    0.000006   -0.000000   (  0.000000    0.000000    0.000000 )
      -0.000003   -0.000000    0.000007   (  0.000000    0.000000    0.000000 )
UB fit with 299 obs out of 303 (total:1201,skipped:898) (98.68%)
    unit cell:
      10.404(5) 10.397(5) 10.597(4)       
      82.92(3)  62.51(4)  78.15(4)  
      V = 994.6(7) 
UB fit with 299 obs out of 303 (total:1201,skipped:898) (98.68%)
   UB - matrix:
       0.002004    0.001367   -0.001155   (  0.000001    0.000001    0.000001 )
      -0.001713    0.001801   -0.000533   (  0.000001    0.000001    0.000001 )
      -0.000812    0.000989    0.002349   (  0.000001    0.000001    0.000001 )
   M - matrix:
       0.000008   -0.000001   -0.000003   (  0.000000    0.000000    0.000000 )
      -0.000001    0.000006   -0.000000   (  0.000000    0.000000    0.000000 )
      -0.000003   -0.000000    0.000007   (  0.000000    0.000000    0.000000 )
    unit cell:
      10.404(5) 10.397(5) 10.597(4)       
      82.92(3)  62.51(4)  78.15(4)  
      V = 994.6(7) 
   UB - matrix:
       0.002004    0.001367   -0.001155   (  0.000001    0.000001    0.000001 )
      -0.001713    0.001801   -0.000533   (  0.000001    0.000001    0.000001 )
      -0.000812    0.000989    0.002349   (  0.000001    0.000001    0.000001 )
   M - matrix:
       0.000008   -0.000001   -0.000003   (  0.000000    0.000000    0.000000 )
      -0.000001    0.000006   -0.000000   (  0.000000    0.000000    0.000000 )
      -0.000003   -0.000000    0.000007   (  0.000000    0.000000    0.000000 )
UB fit with 299 obs out of 303 (total:1201,skipped:898) (98.68%)
    unit cell:
      10.404(5) 10.397(5) 10.597(4)       
      82.92(3)  62.51(4)  78.15(4)  
      V = 994.6(7) 
OTKP changes: 290 1 1 1 
Cycle   1 - Res:     0.020008, da=0.017253, sx=0.000763, sy=0.001192, h=0.006323, k=0.006250, l=0.004649, LM=0.000000
Cycle   2 - Res:     0.020008, da=0.017253, sx=0.000763, sy=0.001192, h=0.006323, k=0.006250, l=0.004649, LM=0.000000
Cycle   3 - Res:     0.020008, da=0.017253, sx=0.000763, sy=0.001192, h=0.006323, k=0.006250, l=0.004649, 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     386.984625    386.984625               0      7.3659e-05  1
Det. Offset Y     192.805043    192.805043               0     7.36247e-05  1
Det. Rot. X         3.182124      3.182124     4.44089e-16     0.000118867  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     -21.879594    -21.879589     5.41461e-06     0.000144767  1
Cryst. Rot. Y     -17.124001    -17.123995     5.85616e-06     0.000135067  1
Cryst. Rot. Z      40.522720     40.522717    -3.54407e-06     0.000115126  1
Rec. latt. a*       0.109929      0.109929     1.72144e-08     2.10469e-07  1
Rec. latt. b*       0.098332      0.098332     3.51547e-09     1.52754e-07  1
Rec. latt. c*       0.106439      0.106439     4.76456e-09     1.24321e-07  1
Rec. latt. al*     91.880454     91.880461     6.88913e-06     0.000115408  1
Rec. latt. be*    116.693165    116.693163    -1.56982e-06     0.000131087  1
Rec. latt. ga*     99.712009     99.711997    -1.11438e-05     0.000145286  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:
       0.002004    0.001367   -0.001155   (  0.000001    0.000001    0.000001 )
      -0.001713    0.001801   -0.000533   (  0.000001    0.000001    0.000001 )
      -0.000812    0.000989    0.002349   (  0.000001    0.000001    0.000001 )
   M - matrix:
       0.000008   -0.000001   -0.000003   (  0.000000    0.000000    0.000000 )
      -0.000001    0.000006   -0.000000   (  0.000000    0.000000    0.000000 )
      -0.000003   -0.000000    0.000007   (  0.000000    0.000000    0.000000 )
UB fit with 299 obs out of 303 (total:1201,skipped:898) (98.68%)
    unit cell:
      10.404(5) 10.397(5) 10.597(4)       
      82.92(3)  62.51(4)  78.15(4)  
      V = 994.6(7) 
   UB - matrix:
       0.002004    0.001367   -0.001155   (  0.000001    0.000001    0.000001 )
      -0.001713    0.001801   -0.000533   (  0.000001    0.000001    0.000001 )
      -0.000812    0.000989    0.002349   (  0.000001    0.000001    0.000001 )
   M - matrix:
       0.000008   -0.000001   -0.000003   (  0.000000    0.000000    0.000000 )
      -0.000001    0.000006   -0.000000   (  0.000000    0.000000    0.000000 )
      -0.000003   -0.000000    0.000007   (  0.000000    0.000000    0.000000 )
UB fit with 299 obs out of 303 (total:1201,skipped:898) (98.68%)
    unit cell:
      10.404(5) 10.397(5) 10.597(4)       
      82.92(3)  62.51(4)  78.15(4)  
      V = 994.6(7) 
WD P/CAL INFO: D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7300\exp_7300_cracker.par written
 
Instrument model: dd: 647.00, x0: 386.98, y0: 192.81, 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_7300\exp_7300.CAP_shape' to 'D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7300\bup\exp_7300_Thu-Sep-19-13-06-50-2024.CAP_shape')
Writing tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7300\exp_7300_peakhunt"
1088 peak differences on 447 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 1726744015!
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:   1 113(sub) 274(all), oF(26, 5)    8.10   20.21   48.92  89.06  90.68  90.02 pr:   2002.79, r:    8011.17
Peak table: 500(sub) 1201(all)
Best cell:   113 indexed, Niggli oF(26, 5):     8.10    20.21    48.92    89.06    90.68    90.02 prim:   2002.79, red:    8011.17
UM TTTSOLUTION  1:   2 113(sub) 274(all), oF(26, 5)    8.10   20.21   48.92  89.06  90.68  90.02 pr:   2002.79, r:    8011.17
Peak table: 500(sub) 1201(all)
Best cell:   113 indexed, Niggli oF(26, 5):     8.10    20.21    48.92    89.06    90.68    90.02 prim:   2002.79, red:    8011.17
UM TTTSOLUTION  1:   3 113(sub) 274(all), oF(26, 5)    8.10   20.21   48.92  89.06  90.68  90.02 pr:   2002.79, r:    8011.17
Peak table: 500(sub) 1201(all)
Best cell:   113 indexed, Niggli oF(26, 5):     8.10    20.21    48.92    89.06    90.68    90.02 prim:   2002.79, red:    8011.17
UM TTTSOLUTION  1:   4 108(sub) 298(all), mI(41, 2)    6.59    8.08   18.83  89.70  92.44  89.97 pr:    500.74, r:    1001.47
UM TTTSOLUTION  2:   5 113(sub) 274(all), oF(26, 5)    8.10   20.21   48.92  89.06  90.68  90.02 pr:   2002.79, r:    8011.17
Peak table: 500(sub) 1201(all)
Best cell:   108 indexed, Niggli mI(41, 2):     6.59     8.08    18.83    89.70    92.44    89.97 prim:    500.74, red:    1001.47
UM TTTSOLUTION  1:   6 108(sub) 298(all), mI(41, 2)    6.59    8.08   18.83  89.70  92.44  89.97 pr:    500.74, r:    1001.47
UM TTTSOLUTION  2:   7 113(sub) 274(all), oF(26, 5)    8.10   20.21   48.92  89.06  90.68  90.02 pr:   2002.79, r:    8011.17
Peak table: 500(sub) 1201(all)
Best cell:   108 indexed, Niggli mI(41, 2):     6.59     8.08    18.83    89.70    92.44    89.97 prim:    500.74, red:    1001.47
UM TTTSOLUTION  1:   8 108(sub) 298(all), mI(41, 2)    6.59    8.08   18.83  89.70  92.44  89.97 pr:    500.74, r:    1001.47
UM TTTSOLUTION  2:   9 113(sub) 274(all), oF(26, 5)    8.10   20.21   48.92  89.06  90.68  90.02 pr:   2002.79, r:    8011.17
Peak table: 500(sub) 1201(all)
Best cell:   108 indexed, Niggli mI(41, 2):     6.59     8.08    18.83    89.70    92.44    89.97 prim:    500.74, red:    1001.47
UM TTTSOLUTION  1:  10 108(sub) 298(all), mI(41, 2)    6.59    8.08   18.83  89.70  92.44  89.97 pr:    500.74, r:    1001.47
UM TTTSOLUTION  2:  11 113(sub) 274(all), oF(26, 5)    8.10   20.21   48.92  89.06  90.68  90.02 pr:   2002.79, r:    8011.17
Peak table: 500(sub) 1201(all)
Best cell:   108 indexed, Niggli mI(41, 2):     6.59     8.08    18.83    89.70    92.44    89.97 prim:    500.74, red:    1001.47
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  12 108(sub) 298(all), mI(41, 2)    6.59    8.08   18.83  89.70  92.44  89.97 pr:    500.74, r:    1001.47
UM TTTSOLUTION  2:  13 113(sub) 274(all), oF(26, 5)    8.10   20.21   48.92  89.06  90.68  90.02 pr:   2002.79, r:    8011.17
Peak table: 500(sub) 1201(all)
Best cell:   108 indexed, Niggli mI(41, 2):     6.59     8.08    18.83    89.70    92.44    89.97 prim:    500.74, red:    1001.47
UM TTTSOLUTION  1:  14 108(sub) 298(all), mI(41, 2)    6.59    8.08   18.83  89.70  92.44  89.97 pr:    500.74, r:    1001.47
UM TTTSOLUTION  2:  15 113(sub) 274(all), oF(26, 5)    8.10   20.21   48.92  89.06  90.68  90.02 pr:   2002.79, r:    8011.17
Peak table: 500(sub) 1201(all)
Best cell:   108 indexed, Niggli mI(41, 2):     6.59     8.08    18.83    89.70    92.44    89.97 prim:    500.74, red:    1001.47
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  16 108(sub) 298(all), mI(41, 2)    6.59    8.08   18.83  89.70  92.44  89.97 pr:    500.74, r:    1001.47
UM TTTSOLUTION  2:  17 113(sub) 274(all), oF(26, 5)    8.10   20.21   48.92  89.06  90.68  90.02 pr:   2002.79, r:    8011.17
Peak table: 500(sub) 1201(all)
Best cell:   108 indexed, Niggli mI(41, 2):     6.59     8.08    18.83    89.70    92.44    89.97 prim:    500.74, red:    1001.47
UM TTTSOLUTION  1:  18 108(sub) 298(all), mI(41, 2)    6.59    8.08   18.83  89.70  92.44  89.97 pr:    500.74, r:    1001.47
UM TTTSOLUTION  2:  19 113(sub) 274(all), oF(26, 5)    8.10   20.21   48.92  89.06  90.68  90.02 pr:   2002.79, r:    8011.17
Peak table: 500(sub) 1201(all)
Best cell:   108 indexed, Niggli mI(41, 2):     6.59     8.08    18.83    89.70    92.44    89.97 prim:    500.74, red:    1001.47
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  20 108(sub) 298(all), mI(41, 2)    6.59    8.08   18.83  89.70  92.44  89.97 pr:    500.74, r:    1001.47
UM TTTSOLUTION  2:  21 113(sub) 274(all), oF(26, 5)    8.10   20.21   48.92  89.06  90.68  90.02 pr:   2002.79, r:    8011.17
Peak table: 500(sub) 1201(all)
Best cell:   108 indexed, Niggli mI(41, 2):     6.59     8.08    18.83    89.70    92.44    89.97 prim:    500.74, red:    1001.47
UM TTTSOLUTION  1:  22 108(sub) 298(all), mI(41, 2)    6.59    8.08   18.83  89.70  92.44  89.97 pr:    500.74, r:    1001.47
UM TTTSOLUTION  2:  23 113(sub) 274(all), oF(26, 5)    8.10   20.21   48.92  89.06  90.68  90.02 pr:   2002.79, r:    8011.17
Peak table: 500(sub) 1201(all)
Best cell:   108 indexed, Niggli mI(41, 2):     6.59     8.08    18.83    89.70    92.44    89.97 prim:    500.74, red:    1001.47
Make subset: 0.00023
Make T-vectors: 0.07663
Make unit cell: 0.12651
UM TTT INFO: Volume check
Primitive unit cell refinement volume check
   UB - matrix:
      -0.000631   -0.003375   -0.001144   (  0.000020    0.000013    0.000003 )
       0.003459   -0.000118   -0.000530   (  0.000017    0.000011    0.000002 )
       0.001784   -0.000178    0.002351   (  0.000016    0.000010    0.000002 )
   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:
        6.66(3)   8.06(3) 10.62(3)       
      112.1(3)  106.0(3)  89.4(3)  
      V = 505(3) 
   UB - matrix:
      -0.000619   -0.003374   -0.001142   (  0.000021    0.000013    0.000003 )
       0.003425   -0.000143   -0.000537   (  0.000018    0.000011    0.000003 )
       0.001769   -0.000189    0.002349   (  0.000016    0.000010    0.000002 )
   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:
        6.72(3)   8.05(3) 10.62(3)       
      112.1(3)  106.0(3)  88.9(3)  
      V = 509(3) 
   UB - matrix:
      -0.000618   -0.003378   -0.001140   (  0.000022    0.000014    0.000003 )
       0.003403   -0.000158   -0.000542   (  0.000019    0.000012    0.000003 )
       0.001762   -0.000194    0.002349   (  0.000017    0.000011    0.000002 )
   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:
        6.76(3)   8.03(3) 10.62(3)       
      112.1(3)  106.1(3)  88.7(4)  
      V = 511(3) 
UM TTT INFO: No smaller volume found
Primitive unit cell refinement
UB fit with 306 obs out of 1201 (total:1201,skipped:0) (25.48%)
   UB - matrix:
      -0.000635   -0.003373   -0.001155   (  0.000002    0.000003    0.000001 )
       0.003511   -0.000092   -0.000534   (  0.000002    0.000003    0.000001 )
       0.001800   -0.000178    0.002349   (  0.000002    0.000002    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:
        6.561(4)   8.070(6) 10.596(6)       
      112.13(6)  105.59(5)  89.87(5)  
      V = 497.4(6) 
   No constraint
   UB - matrix:
      -0.000060    0.002796    0.000578   (  0.000001    0.000002    0.000000 )
       0.003779   -0.000175    0.000267   (  0.000002    0.000002    0.000000 )
       0.000626    0.001353   -0.001175   (  0.000001    0.000002    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:
      -0.000060    0.002796    0.000578   (  0.000001    0.000002    0.000000 )
       0.003779   -0.000175    0.000267   (  0.000002    0.000002    0.000000 )
       0.000626    0.001353   -0.001175   (  0.000001    0.000002    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 298 obs out of 1201 (total:1201,skipped:0) (24.81%)
    unit cell:
       6.559(3)  8.069(4) 18.807(7)       
      89.72(4)  92.68(3)  90.10(4)  
      V = 994.2(8) 
    unit cell:
       6.569(2)  8.060(6) 18.797(4)       
      90.0      92.65(2)  90.0      
      V = 994.2(8) 
um TTT end at 0.386797 seconds
Writing tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7300\exp_7300_peakhunt"
UB fit with 298 obs out of 1201 (total:1201,skipped:0) (24.81%)
   UB - matrix:
      -0.000060    0.002796    0.000578   (  0.000001    0.000002    0.000000 )
       0.003779   -0.000175    0.000267   (  0.000002    0.000002    0.000000 )
       0.000626    0.001353   -0.001175   (  0.000001    0.000002    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:
       6.559(3)  8.069(4) 18.807(7)       
      89.72(4)  92.68(3)  90.10(4)  
      V = 994.2(8) 
   No constraint
   UB - matrix:
      -0.000060    0.002796    0.000578   (  0.000001    0.000002    0.000000 )
       0.003779   -0.000175    0.000267   (  0.000002    0.000002    0.000000 )
       0.000626    0.001353   -0.001175   (  0.000001    0.000002    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:
      -0.000060    0.002796    0.000578   (  0.000001    0.000002    0.000000 )
       0.003779   -0.000175    0.000267   (  0.000002    0.000002    0.000000 )
       0.000626    0.001353   -0.001175   (  0.000001    0.000002    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 298 obs out of 1201 (total:1201,skipped:0) (24.81%)
    unit cell:
       6.559(3)  8.069(4) 18.807(7)       
      89.72(4)  92.68(3)  90.10(4)  
      V = 994.2(8) 
    unit cell:
       6.569(2)  8.060(6) 18.797(4)       
      90.0      92.65(2)  90.0      
      V = 994.2(8) 
OTKP changes: 289 1 1 1 
Cycle   1 - Res:     0.027552, da=0.024254, sx=0.000720, sy=0.001272, h=0.007022, k=0.010248, l=0.003799, LM=0.000000
Cycle   2 - Res:     0.027547, da=0.024250, sx=0.000720, sy=0.001271, h=0.007020, k=0.010245, l=0.003797, LM=0.000000
Cycle   3 - Res:     0.027547, da=0.024250, sx=0.000720, sy=0.001271, h=0.007020, k=0.010245, l=0.003797, LM=0.000000
Cycle   4 - Res:     0.027547, da=0.024250, sx=0.000720, sy=0.001271, h=0.007020, k=0.010245, l=0.003797, 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     386.984625    386.985185     0.000560411     0.000101407  1
Det. Offset Y     192.805043    192.819868        0.014825     0.000101369  1
Det. Rot. X         3.182124      3.184528      0.00240458     0.000162953  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    -153.854512   -153.853955     0.000556763      0.00017016  1
Cryst. Rot. Y       9.403336      9.400336          -0.003     0.000216019  1
Cryst. Rot. Z     -90.907326    -90.907597    -0.000270865     0.000111782  1
Rec. latt. a*       0.152635      0.152634    -5.97539e-07     2.90905e-07  1
Rec. latt. b*       0.123936      0.123937     1.08256e-06     3.66719e-07  1
Rec. latt. c*       0.053231      0.053231     4.32998e-07     9.12055e-08  1
Rec. latt. al*     90.279697     90.280592     0.000895242      0.00019565  1
Rec. latt. be*     87.322929     87.322241    -0.000687489     0.000151316  1
Rec. latt. ga*     89.915125     89.915459     0.000334538     0.000204035  1
Cryst. Dance X      0.000000      0.000000               0               0  0
Cryst. Dance Y      0.000000      0.000000               0               0  0
Cryst. Dance Z      0.000000      0.000000               0               0  0
   No constraint
   UB - matrix:
      -0.000060    0.002796    0.000578   (  0.000001    0.000002    0.000000 )
       0.003779   -0.000175    0.000267   (  0.000002    0.000002    0.000000 )
       0.000626    0.001353   -0.001175   (  0.000001    0.000002    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:
      -0.000060    0.002796    0.000578   (  0.000001    0.000002    0.000000 )
       0.003779   -0.000175    0.000267   (  0.000002    0.000002    0.000000 )
       0.000626    0.001353   -0.001175   (  0.000001    0.000002    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 298 obs out of 1201 (total:1201,skipped:0) (24.81%)
    unit cell:
       6.559(3)  8.069(4) 18.807(7)       
      89.72(4)  92.68(3)  90.10(4)  
      V = 994.2(8) 
    unit cell:
       6.569(2)  8.059(6) 18.797(4)       
      90.0      92.65(2)  90.0      
      V = 994.2(8) 
   No constraint
   UB - matrix:
      -0.000060    0.002796    0.000578   (  0.000001    0.000002    0.000000 )
       0.003779   -0.000175    0.000267   (  0.000002    0.000002    0.000000 )
       0.000626    0.001353   -0.001175   (  0.000001    0.000002    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:
      -0.000060    0.002796    0.000578   (  0.000001    0.000002    0.000000 )
       0.003779   -0.000175    0.000267   (  0.000002    0.000002    0.000000 )
       0.000626    0.001353   -0.001175   (  0.000001    0.000002    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 298 obs out of 1201 (total:1201,skipped:0) (24.81%)
    unit cell:
       6.559(3)  8.069(4) 18.807(7)       
      89.72(4)  92.68(3)  90.10(4)  
      V = 994.2(8) 
    unit cell:
       6.569(2)  8.059(6) 18.797(4)       
      90.0      92.65(2)  90.0      
      V = 994.2(8) 
OTKP changes: 289 1 1 1 
Original UB matrix
   -0.000060     0.002796     0.000578
    0.003779    -0.000175     0.000267
    0.000626     0.001353    -0.001175
B matrix from QR
    0.152634     0.000183     0.002487
    0.000000     0.123937    -0.000264
    0.000000     0.000000     0.053172
U matrix from found rotations
   -0.015627     0.898701     0.438283
    0.986447    -0.057746     0.153580
    0.163332     0.434743    -0.885619
Determinant of U = 1.000000
Direct lattice from QR:
a  =    6.558784  b  =    8.068717  c  =   18.806729
al =   89.715138  be =   92.678212  ga =   90.097776
Volume = 994.169928
Reciprocal lattice from QR:
a*  =    0.152634  b*  =    0.123937  c*  =    0.053231
al* =   90.280600  be* =   87.322238  ga* =   89.915441
Lattice singular:  0
Initial crystal orientation:
phix = -153.853947   phiy = 9.400341   phiz = -90.907595
Fitting the model with L.-M. par. = 0.000000
Weighting scheme: wgtDA = 1.000000  wgtSP = 1.000000  wgtHKL = 1.000000   wgtEwald = -1.000000
Normalization scheme: wgtNorm = 1
Parameters (initial/current/refine):
Omega Offset        0.000000      0.000000  0
Kappa Offset        0.000000      0.000000  0
Phi Offset          0.000000      0.000000  0
Alpha Value        50.000000     50.000000  0
Beta Value          0.000000      0.000000  0
Theta Offset        0.000000      0.000000  0
Det. D. Scale     647.000000    647.000000  0
Det. Offset X     386.985185    386.985185  1
Det. Offset Y     192.819868    192.819868  1
Det. Rot. X         3.184528      3.184528  1
Det. Rot. Y         0.000000      0.000000  1
Det. Rot. Z         0.000000      0.000000  0
Det. Pixel D        1.000000      1.000000  0
Det. Pixel X        1.000000      1.000000  0
Det. Pixel Y        1.000000      1.000000  0
Det. Alpha         90.000000     90.000000  0
Det. Beta          90.000000     90.000000  0
Det. Gamma         90.000000     90.000000  0
Beam. Rot. Y        0.000000      0.000000  0
Beam. Rot. Z        0.000000      0.000000  0
Cryst. Rot. X    -153.853947   -153.853947  1
Cryst. Rot. Y       9.400341      9.400341  1
Cryst. Rot. Z     -90.907595    -90.907595  1
Rec. latt. a*       0.152634      0.152634  1
Rec. latt. b*       0.123937      0.123937  1
Rec. latt. c*       0.053231      0.053231  1
Rec. latt. al*     90.280600     90.000000  0
Rec. latt. be*     87.322238     87.322238  1
Rec. latt. ga*     89.915441     90.000000  0
Cryst. Dance X      0.000000      0.000000  1
Cryst. Dance Y      0.000000      0.000000  1
Cryst. Dance Z      0.000000      0.000000  0
Sums of observations squared:
Diff. angles (in rads) :           119.621866
Spot X coord. (in pels):      46005756.531880
Spot Y coord. (in pels):      11786960.829780
Observed h indices:               1260.000000
Observed k indices:               1260.000000
Observed l indices:               1260.000000
Cycle 1:
Used  259  out of  298  data points (39 skipped).
Residuals (wR form):
DA:        0.030723,    0.064607
SX:        0.000702,    0.015970
SY:        0.001426,    0.016433
H:         0.007089,    0.000844
K:         0.013269,    0.001287
L:         0.003797,    0.001456
Resid:     0.034455
GOFUW:     0.406705
Ewald:     0.027182     0.016158     0.016281
Det. Offset X     386.985185     16.705530    403.690715     0.0515035
Det. Offset Y     192.819868   -295.448843   -102.628975      0.925865
Det. Rot. X         3.184528      0.014897      3.199426   0.000201651
Det. Rot. Y         0.000000      2.620281      2.620281    0.00821104
Cryst. Rot. X    -153.853947     -0.208133   -154.062080   0.000110835
Cryst. Rot. Y       9.400341     -0.003755      9.396586   0.000261407
Cryst. Rot. Z     -90.907595     -0.041712    -90.949307   0.000120279
Rec. latt. a*       0.152634      0.000022      0.152656   3.59612e-07
Rec. latt. b*       0.123937      0.000089      0.124027    4.5263e-07
Rec. latt. c*       0.053231      0.000027      0.053258   1.11494e-07
Rec. latt. be*     87.322238      0.034870     87.357108   0.000187164
Cryst. Dance X      0.000000      0.002708      0.002708   2.30851e-05
Cryst. Dance Y      0.000000     -0.033631     -0.033631   7.86271e-05
Parameter Det. Offset Y  reset to 142.819868
Parameter Det. Rot. Y    reset to   2.000000
L.-M. par. = 0.00010
Det. Offset X     386.985185      0.271192    387.256377   0.000815823
Det. Offset Y     192.819868     -0.015136    192.804732    0.00895392
Det. Rot. X         3.184528      0.014414      3.198942   0.000201514
Det. Rot. Y         0.000000      0.000223      0.000223   7.94073e-05
Cryst. Rot. X    -153.853947     -0.208054   -154.062001   0.000110825
Cryst. Rot. Y       9.400341     -0.002374      9.397968   0.000261185
Cryst. Rot. Z     -90.907595     -0.041965    -90.949559   0.000120268
Rec. latt. a*       0.152634      0.000020      0.152655   3.59562e-07
Rec. latt. b*       0.123937      0.000085      0.124022   4.52412e-07
Rec. latt. c*       0.053231      0.000027      0.053258   1.11486e-07
Rec. latt. be*     87.322238      0.036683     87.358921    0.00018702
Cryst. Dance X      0.000000      0.001480      0.001480   2.27573e-05
Cryst. Dance Y      0.000000     -0.033960     -0.033960   7.84113e-05
Cycle 2:
Used  259  out of  298  data points (39 skipped).
Residuals (wR form):
DA:        0.024635,    0.051804
SX:        0.000695,    0.015824
SY:        0.001382,    0.015921
H:         0.007021,    0.000836
K:         0.010476,    0.001016
L:         0.004256,    0.001632
Resid:     0.028043
GOFUW:     0.398281
Ewald:     0.023195     0.015996     0.015798
Det. Offset X     387.256377      0.016862    387.273239    0.00139083
Det. Offset Y     192.804732     -0.276030    192.528702     0.0230347
Det. Rot. X         3.198942     -0.000258      3.198685   0.000164179
Det. Rot. Y         0.000223      0.002449      0.002672   0.000204286
Cryst. Rot. X    -154.062001     -0.000011   -154.062012   9.01644e-05
Cryst. Rot. Y       9.397968      0.000446      9.398413   0.000212852
Cryst. Rot. Z     -90.949559      0.000063    -90.949496   9.78367e-05
Rec. latt. a*       0.152655      0.000000      0.152655   2.92656e-07
Rec. latt. b*       0.124022     -0.000001      0.124022   3.68241e-07
Rec. latt. c*       0.053258     -0.000000      0.053258   9.07492e-08
Rec. latt. be*     87.358921     -0.000009     87.358912   0.000152314
Cryst. Dance X      0.001480     -0.000006      0.001474   1.85238e-05
Cryst. Dance Y     -0.033960     -0.000173     -0.034132   6.39654e-05
Cycle 3:
Used  259  out of  298  data points (39 skipped).
Residuals (wR form):
DA:        0.024635,    0.051805
SX:        0.000695,    0.015822
SY:        0.001382,    0.015924
H:         0.007021,    0.000836
K:         0.010476,    0.001016
L:         0.004256,    0.001632
Resid:     0.028043
GOFUW:     0.398300
Ewald:     0.023194     0.015995     0.015801
Det. Offset X     387.273239      0.153500    387.426739     0.0040869
Det. Offset Y     192.528702     -2.747405    189.781297     0.0725376
Det. Rot. X         3.198685      0.000005      3.198690   0.000164189
Det. Rot. Y         0.002672      0.024366      0.027038    0.00064331
Cryst. Rot. X    -154.062012     -0.000001   -154.062013   9.01661e-05
Cryst. Rot. Y       9.398413     -0.000014      9.398399   0.000212868
Cryst. Rot. Z     -90.949496      0.000002    -90.949494   9.78382e-05
Rec. latt. a*       0.152655      0.000000      0.152655    2.9266e-07
Rec. latt. b*       0.124022      0.000000      0.124022   3.68246e-07
Rec. latt. c*       0.053258     -0.000000      0.053258   9.07502e-08
Rec. latt. be*     87.358912     -0.000017     87.358894    0.00015232
Cryst. Dance X      0.001474      0.000011      0.001485   1.85263e-05
Cryst. Dance Y     -0.034132      0.000004     -0.034128   6.39806e-05
Cycle 4:
Used  259  out of  298  data points (39 skipped).
Residuals (wR form):
DA:        0.024635,    0.051804
SX:        0.000695,    0.015821
SY:        0.001382,    0.015922
H:         0.007021,    0.000836
K:         0.010476,    0.001016
L:         0.004255,    0.001632
Resid:     0.028043
GOFUW:     0.398264
Ewald:     0.023194     0.015994     0.015799
Det. Offset X     387.426739      1.463083    388.889823     0.0123232
Det. Offset Y     189.781297    -26.186677    163.594620      0.220363
Det. Rot. X         3.198690      0.000037      3.198727   0.000164189
Det. Rot. Y         0.027038      0.232240      0.259278    0.00195432
Cryst. Rot. X    -154.062013      0.000016   -154.061997   9.01653e-05
Cryst. Rot. Y       9.398399     -0.000141      9.398258    0.00021287
Cryst. Rot. Z     -90.949494      0.000033    -90.949462   9.78375e-05
Rec. latt. a*       0.152655     -0.000000      0.152654   2.92661e-07
Rec. latt. b*       0.124022      0.000000      0.124022   3.68242e-07
Rec. latt. c*       0.053258     -0.000000      0.053258   9.07612e-08
Rec. latt. be*     87.358894     -0.000209     87.358685   0.000152328
Cryst. Dance X      0.001485      0.000109      0.001594   1.85462e-05
Cryst. Dance Y     -0.034128      0.000044     -0.034084   6.39823e-05
Cycle 5:
Used  259  out of  298  data points (39 skipped).
Residuals (wR form):
DA:        0.024634,    0.051802
SX:        0.000695,    0.015815
SY:        0.001380,    0.015898
H:         0.007018,    0.000836
K:         0.010473,    0.001016
L:         0.004250,    0.001630
Resid:     0.028040
GOFUW:     0.397877
Ewald:     0.023193     0.015987     0.015775
Det. Offset X     388.889823     10.657410    399.547233     0.0291309
Det. Offset Y     163.594620   -190.744904    -27.150285      0.521295
Det. Rot. X         3.198727      0.000007      3.198734   0.000164168
Det. Rot. Y         0.259278      1.691612      1.950890    0.00462308
Cryst. Rot. X    -154.061997      0.001412   -154.060585   9.02263e-05
Cryst. Rot. Y       9.398258     -0.002251      9.396006    0.00021292
Cryst. Rot. Z     -90.949462      0.000888    -90.948574   9.78514e-05
Rec. latt. a*       0.152654     -0.000022      0.152633   2.97796e-07
Rec. latt. b*       0.124022     -0.000020      0.124002   3.71667e-07
Rec. latt. c*       0.053258     -0.000014      0.053244   9.75947e-08
Rec. latt. be*     87.358685     -0.004525     87.354160   0.000152757
Cryst. Dance X      0.001594      0.000791      0.002385   1.86472e-05
Cryst. Dance Y     -0.034084      0.000307     -0.033778   6.39789e-05
Parameter Det. Offset Y  reset to 142.819868
L.-M. par. = 0.00000
Det. Offset X     388.889823      1.901010    390.790833     0.0123126
Det. Offset Y     163.594620    -34.023784    129.570836      0.220165
Det. Rot. X         3.198727     -0.000012      3.198716   0.000164168
Det. Rot. Y         0.259278      0.301737      0.561015    0.00195252
Cryst. Rot. X    -154.061997      0.000321   -154.061676   9.01663e-05
Cryst. Rot. Y       9.398258     -0.000468      9.397790   0.000212852
Cryst. Rot. Z     -90.949462      0.000192    -90.949269    9.7829e-05
Rec. latt. a*       0.152654     -0.000005      0.152650   2.93548e-07
Rec. latt. b*       0.124022     -0.000005      0.124017   3.68815e-07
Rec. latt. c*       0.053258     -0.000003      0.053255   9.19977e-08
Rec. latt. be*     87.358685     -0.000965     87.357720   0.000152379
Cryst. Dance X      0.001594      0.000141      0.001735   1.85438e-05
Cryst. Dance Y     -0.034084      0.000054     -0.034030   6.39742e-05
Parameter Det. Offset Y  reset to 142.819868
L.-M. par. = 0.00000
Det. Offset X     388.889823      0.206286    389.096109    0.00408674
Det. Offset Y     163.594620     -3.691790    159.902830     0.0725221
Det. Rot. X         3.198727     -0.000015      3.198712   0.000164167
Det. Rot. Y         0.259278      0.032739      0.292017   0.000643159
Cryst. Rot. X    -154.061997      0.000110   -154.061887   9.01546e-05
Cryst. Rot. Y       9.398258     -0.000122      9.398135   0.000212837
Cryst. Rot. Z     -90.949462      0.000058    -90.949404   9.78245e-05
Rec. latt. a*       0.152654     -0.000002      0.152653   2.92718e-07
Rec. latt. b*       0.124022     -0.000002      0.124020    3.6826e-07
Rec. latt. c*       0.053258     -0.000001      0.053257   9.08746e-08
Rec. latt. be*     87.358685     -0.000276     87.358409   0.000152306
Cryst. Dance X      0.001594      0.000015      0.001609   1.85237e-05
Cryst. Dance Y     -0.034084      0.000005     -0.034079   6.39719e-05
Cycle 6:
Used  259  out of  298  data points (39 skipped).
Residuals (wR form):
DA:        0.024633,    0.051800
SX:        0.000695,    0.015808
SY:        0.001380,    0.015902
H:         0.007018,    0.000836
K:         0.010473,    0.001016
L:         0.004249,    0.001629
Resid:     0.028039
GOFUW:     0.397849
Ewald:     0.023190     0.015981     0.015780
Det. Offset X     389.096109      1.961930    391.058038       0.01231
Det. Offset Y     159.902830    -35.114609    124.788221      0.220117
Det. Rot. X         3.198712     -0.000002      3.198710   0.000164163
Det. Rot. Y         0.292017      0.311411      0.603428    0.00195209
Cryst. Rot. X    -154.061887      0.000278   -154.061609   9.01681e-05
Cryst. Rot. Y       9.398135     -0.000432      9.397704   0.000212848
Cryst. Rot. Z     -90.949404      0.000172    -90.949231   9.78275e-05
Rec. latt. a*       0.152653     -0.000004      0.152649   2.93797e-07
Rec. latt. b*       0.124020     -0.000004      0.124016   3.68994e-07
Rec. latt. c*       0.053257     -0.000003      0.053254    9.2332e-08
Rec. latt. be*     87.358409     -0.000874     87.357534   0.000152391
Cryst. Dance X      0.001609      0.000146      0.001755   1.85432e-05
Cryst. Dance Y     -0.034079      0.000056     -0.034023    6.3972e-05
Parameter Det. Offset Y  reset to 142.819868
L.-M. par. = 0.00000
Det. Offset X     389.096109      0.212946    389.309055     0.0040867
Det. Offset Y     159.902830     -3.811327    156.091503     0.0725183
Det. Rot. X         3.198712     -0.000000      3.198712   0.000164162
Det. Rot. Y         0.292017      0.033800      0.325817   0.000643122
Cryst. Rot. X    -154.061887      0.000032   -154.061855   9.01532e-05
Cryst. Rot. Y       9.398135     -0.000049      9.398087   0.000212832
Cryst. Rot. Z     -90.949404      0.000019    -90.949384   9.78221e-05
Rec. latt. a*       0.152653     -0.000000      0.152652   2.92735e-07
Rec. latt. b*       0.124020     -0.000000      0.124020   3.68267e-07
Rec. latt. c*       0.053257     -0.000000      0.053256   9.09084e-08
Rec. latt. be*     87.358409     -0.000098     87.358311   0.000152304
Cryst. Dance X      0.001609      0.000016      0.001625   1.85231e-05
Cryst. Dance Y     -0.034079      0.000006     -0.034073   6.39696e-05
Cycle 7:
Used  259  out of  298  data points (39 skipped).
Residuals (wR form):
DA:        0.024633,    0.051800
SX:        0.000694,    0.015806
SY:        0.001380,    0.015899
H:         0.007017,    0.000836
K:         0.010473,    0.001016
L:         0.004247,    0.001629
Resid:     0.028038
GOFUW:     0.397791
Ewald:     0.023190     0.015979     0.015777
Det. Offset X     389.309055      2.024610    391.333665     0.0123072
Det. Offset Y     156.091503    -36.236475    119.855027      0.220066
Det. Rot. X         3.198712     -0.000009      3.198702   0.000164159
Det. Rot. Y         0.325817      0.321358      0.647175    0.00195162
Cryst. Rot. X    -154.061855      0.000321   -154.061534   9.01702e-05
Cryst. Rot. Y       9.398087     -0.000477      9.397610   0.000212845
Cryst. Rot. Z     -90.949384      0.000195    -90.949190   9.78262e-05
Rec. latt. a*       0.152652     -0.000005      0.152647   2.94091e-07
Rec. latt. b*       0.124020     -0.000005      0.124015   3.69209e-07
Rec. latt. c*       0.053256     -0.000003      0.053253   9.27187e-08
Rec. latt. be*     87.358311     -0.000981     87.357330   0.000152405
Cryst. Dance X      0.001625      0.000150      0.001776   1.85427e-05
Cryst. Dance Y     -0.034073      0.000058     -0.034015   6.39704e-05
Parameter Det. Offset Y  reset to 142.819868
L.-M. par. = 0.00000
Det. Offset X     389.309055      0.219833    389.528888    0.00408675
Det. Offset Y     156.091503     -3.934578    152.156924      0.072515
Det. Rot. X         3.198712     -0.000001      3.198710   0.000164158
Det. Rot. Y         0.325817      0.034893      0.360710   0.000643089
Cryst. Rot. X    -154.061855      0.000037   -154.061818   9.01516e-05
Cryst. Rot. Y       9.398087     -0.000054      9.398033   0.000212826
Cryst. Rot. Z     -90.949384      0.000022    -90.949363   9.78198e-05
Rec. latt. a*       0.152652     -0.000001      0.152652    2.9276e-07
Rec. latt. b*       0.124020     -0.000001      0.124019   3.68282e-07
Rec. latt. c*       0.053256     -0.000000      0.053256   9.09489e-08
Rec. latt. be*     87.358311     -0.000110     87.358201   0.000152302
Cryst. Dance X      0.001625      0.000016      0.001641   1.85226e-05
Cryst. Dance Y     -0.034073      0.000006     -0.034067    6.3968e-05
Cycle 8:
Used  259  out of  298  data points (39 skipped).
Residuals (wR form):
DA:        0.024632,    0.051799
SX:        0.000694,    0.015805
SY:        0.001380,    0.015896
H:         0.007017,    0.000836
K:         0.010472,    0.001015
L:         0.004246,    0.001628
Resid:     0.028037
GOFUW:     0.397730
Ewald:     0.023189     0.015977     0.015774
Det. Offset X     389.528888      2.089020    391.617909      0.012304
Det. Offset Y     152.156924    -37.389347    114.767577      0.220007
Det. Rot. X         3.198710     -0.000017      3.198693   0.000164154
Det. Rot. Y         0.360710      0.331579      0.692290    0.00195109
Cryst. Rot. X    -154.061818      0.000367   -154.061452   9.01726e-05
Cryst. Rot. Y       9.398033     -0.000526      9.397507   0.000212841
Cryst. Rot. Z     -90.949363      0.000219    -90.949143   9.78248e-05
Rec. latt. a*       0.152652     -0.000006      0.152646   2.94429e-07
Rec. latt. b*       0.124019     -0.000005      0.124014   3.69459e-07
Rec. latt. c*       0.053256     -0.000004      0.053253   9.31603e-08
Rec. latt. be*     87.358201     -0.001095     87.357106    0.00015242
Cryst. Dance X      0.001641      0.000155      0.001797   1.85422e-05
Cryst. Dance Y     -0.034067      0.000059     -0.034007   6.39685e-05
Parameter Det. Offset Y  reset to 142.819868
L.-M. par. = 0.00000
Det. Offset X     389.528888      0.226924    389.755812    0.00408681
Det. Offset Y     152.156924     -4.061490    148.095434     0.0725114
Det. Rot. X         3.198710     -0.000002      3.198708   0.000164153
Det. Rot. Y         0.360710      0.036018      0.396729   0.000643052
Cryst. Rot. X    -154.061818      0.000042   -154.061777   9.01498e-05
Cryst. Rot. Y       9.398033     -0.000059      9.397974    0.00021282
Cryst. Rot. Z     -90.949363      0.000025    -90.949338   9.78172e-05
Rec. latt. a*       0.152652     -0.000001      0.152651   2.92789e-07
Rec. latt. b*       0.124019     -0.000001      0.124018   3.68299e-07
Rec. latt. c*       0.053256     -0.000000      0.053256   9.09954e-08
Rec. latt. be*     87.358201     -0.000123     87.358078   0.000152299
Cryst. Dance X      0.001641      0.000017      0.001658   1.85221e-05
Cryst. Dance Y     -0.034067      0.000006     -0.034060   6.39662e-05
Cycle 9:
Used  259  out of  298  data points (39 skipped).
Residuals (wR form):
DA:        0.024632,    0.051798
SX:        0.000694,    0.015803
SY:        0.001379,    0.015893
H:         0.007017,    0.000836
K:         0.010472,    0.001015
L:         0.004245,    0.001628
Resid:     0.028036
GOFUW:     0.397666
Ewald:     0.023188     0.015976     0.015771
Det. Offset X     389.755812      2.155169    391.910981     0.0123004
Det. Offset Y     148.095434    -38.573376    109.522058      0.219942
Det. Rot. X         3.198708     -0.000025      3.198683   0.000164149
Det. Rot. Y         0.396729      0.342077      0.738806     0.0019505
Cryst. Rot. X    -154.061777      0.000417   -154.061360   9.01755e-05
Cryst. Rot. Y       9.397974     -0.000579      9.397395   0.000212838
Cryst. Rot. Z     -90.949338      0.000245    -90.949093   9.78233e-05
Rec. latt. a*       0.152651     -0.000006      0.152645   2.94815e-07
Rec. latt. b*       0.124018     -0.000006      0.124012   3.69747e-07
Rec. latt. c*       0.053256     -0.000004      0.053252   9.36605e-08
Rec. latt. be*     87.358078     -0.001219     87.356860   0.000152438
Cryst. Dance X      0.001658      0.000160      0.001818   1.85416e-05
Cryst. Dance Y     -0.034060      0.000061     -0.033999   6.39666e-05
Parameter Det. Offset Y  reset to 142.819868
L.-M. par. = 0.00000
Det. Offset X     389.755812      0.234222    389.990034    0.00408689
Det. Offset Y     148.095434     -4.192119    143.903315     0.0725073
Det. Rot. X         3.198708     -0.000003      3.198705   0.000164148
Det. Rot. Y         0.396729      0.037176      0.433905   0.000643011
Cryst. Rot. X    -154.061777      0.000047   -154.061729   9.01478e-05
Cryst. Rot. Y       9.397974     -0.000065      9.397909   0.000212813
Cryst. Rot. Z     -90.949338      0.000027    -90.949311   9.78144e-05
Rec. latt. a*       0.152651     -0.000001      0.152650   2.92822e-07
Rec. latt. b*       0.124018     -0.000001      0.124018   3.68319e-07
Rec. latt. c*       0.053256     -0.000000      0.053255   9.10485e-08
Rec. latt. be*     87.358078     -0.000136     87.357942   0.000152297
Cryst. Dance X      0.001658      0.000017      0.001676   1.85215e-05
Cryst. Dance Y     -0.034060      0.000007     -0.034054   6.39643e-05
Cycle 10:
Used  259  out of  298  data points (39 skipped).
Residuals (wR form):
DA:        0.024632,    0.051797
SX:        0.000694,    0.015801
SY:        0.001379,    0.015889
H:         0.007016,    0.000836
K:         0.010471,    0.001015
L:         0.004244,    0.001627
Resid:     0.028035
GOFUW:     0.397599
Ewald:     0.023187     0.015974     0.015767
Det. Offset X     389.990034      2.223059    392.213093     0.0122965
Det. Offset Y     143.903315    -39.788616    104.114699       0.21987
Det. Rot. X         3.198705     -0.000034      3.198671   0.000164144
Det. Rot. Y         0.433905      0.352851      0.786756    0.00194984
Cryst. Rot. X    -154.061729      0.000471   -154.061259    9.0179e-05
Cryst. Rot. Y       9.397909     -0.000636      9.397274   0.000212833
Cryst. Rot. Z     -90.949311      0.000273    -90.949037   9.78218e-05
Rec. latt. a*       0.152650     -0.000007      0.152643   2.95252e-07
Rec. latt. b*       0.124018     -0.000007      0.124011   3.70076e-07
Rec. latt. c*       0.053255     -0.000005      0.053251   9.42232e-08
Rec. latt. be*     87.357942     -0.001351     87.356591   0.000152457
Cryst. Dance X      0.001676      0.000165      0.001841   1.85409e-05
Cryst. Dance Y     -0.034054      0.000063     -0.033991   6.39645e-05
Parameter Det. Offset Y  reset to 142.819868
L.-M. par. = 0.00000
Det. Offset X     389.990034      0.241730    390.231763    0.00408699
Det. Offset Y     143.903315     -4.326514    139.576800     0.0725029
Det. Rot. X         3.198705     -0.000004      3.198702   0.000164143
Det. Rot. Y         0.433905      0.038368      0.472273   0.000642965
Cryst. Rot. X    -154.061729      0.000053   -154.061676   9.01458e-05
Cryst. Rot. Y       9.397909     -0.000071      9.397838   0.000212806
Cryst. Rot. Z     -90.949311      0.000031    -90.949280   9.78114e-05
Rec. latt. a*       0.152650     -0.000001      0.152650    2.9286e-07
Rec. latt. b*       0.124018     -0.000001      0.124017   3.68343e-07
Rec. latt. c*       0.053255     -0.000001      0.053255   9.11087e-08
Rec. latt. be*     87.357942     -0.000151     87.357791   0.000152295
Cryst. Dance X      0.001676      0.000018      0.001694   1.85209e-05
Cryst. Dance Y     -0.034054      0.000007     -0.034047   6.39622e-05
Parameter Det. Offset Y  reset to 142.819868
L.-M. par. = 0.00001
Det. Offset X     389.990034      0.024386    390.014420    0.00139615
Det. Offset Y     143.903315     -0.436474    143.466841     0.0230283
Det. Rot. X         3.198705     -0.000001      3.198705   0.000164131
Det. Rot. Y         0.433905      0.003871      0.437776   0.000204218
Cryst. Rot. X    -154.061729      0.000008   -154.061722   9.01414e-05
Cryst. Rot. Y       9.397909     -0.000009      9.397900   0.000212787
Cryst. Rot. Z     -90.949311      0.000004    -90.949307   9.78096e-05
Rec. latt. a*       0.152650     -0.000000      0.152650   2.92594e-07
Rec. latt. b*       0.124018     -0.000000      0.124018    3.6815e-07
Rec. latt. c*       0.053255     -0.000000      0.053255   9.07601e-08
Rec. latt. be*     87.357942     -0.000019     87.357922   0.000152273
Cryst. Dance X      0.001676      0.000002      0.001678   1.85186e-05
Cryst. Dance Y     -0.034054      0.000001     -0.034053   6.39474e-05
Model change (all parameters):
Omega Offset        0.000000      0.000000               0               0  0
Kappa Offset        0.000000      0.000000               0               0  0
Phi Offset          0.000000      0.000000               0               0  0
Alpha Value        50.000000     50.000000               0               0  0
Beta Value          0.000000      0.000000               0               0  0
Theta Offset        0.000000      0.000000               0               0  0
Det. D. Scale     647.000000    647.000000               0               0  0
Det. Offset X     386.985185    390.014420         3.02923      0.00139615  1
Det. Offset Y     192.819868    143.466841         -49.353       0.0230283  1
Det. Rot. X         3.184528      3.198705       0.0141765     0.000164131  1
Det. Rot. Y         0.000000      0.437776        0.437776     0.000204218  1
Det. Rot. Z         0.000000      0.000000               0               0  0
Det. Pixel D        1.000000      1.000000               0               0  0
Det. Pixel X        1.000000      1.000000               0               0  0
Det. Pixel Y        1.000000      1.000000               0               0  0
Det. Alpha         90.000000     90.000000               0               0  0
Det. Beta          90.000000     90.000000               0               0  0
Det. Gamma         90.000000     90.000000               0               0  0
Beam. Rot. Y        0.000000      0.000000               0               0  0
Beam. Rot. Z        0.000000      0.000000               0               0  0
Cryst. Rot. X    -153.853947   -154.061722       -0.207775     9.01414e-05  1
Cryst. Rot. Y       9.400341      9.397900     -0.00244106     0.000212787  1
Cryst. Rot. Z     -90.907595    -90.949307      -0.0417118     9.78096e-05  1
Rec. latt. a*       0.152634      0.152650     1.61187e-05     2.92594e-07  1
Rec. latt. b*       0.123937      0.124018     8.05929e-05      3.6815e-07  1
Rec. latt. c*       0.053231      0.053255     2.39446e-05     9.07601e-08  1
Rec. latt. al*     90.280600     90.000000         -0.2806               0  0
Rec. latt. be*     87.322238     87.357922       0.0356846     0.000152273  1
Rec. latt. ga*     89.915441     90.000000       0.0845588               0  0
Cryst. Dance X      0.000000      0.001678      0.00167756     1.85186e-05  1
Cryst. Dance Y      0.000000     -0.034053       -0.034053     6.39474e-05  1
Cryst. Dance Z      0.000000      0.000000               0               0  0
Correlation matrix:
Det. Offset X   1.00 
Det. Offset Y  -0.92  1.00 
Det. Rot. X     0.09  0.00  1.00 
Det. Rot. Y     0.92 -1.00 -0.00  1.00 
Cryst. Rot. X  -0.02 -0.00 -0.22  0.00  1.00 
Cryst. Rot. Y  -0.08  0.00 -0.87 -0.00  0.14  1.00 
Cryst. Rot. Z  -0.01 -0.00 -0.10  0.00 -0.16  0.03  1.00 
Rec. latt. a*  -0.02  0.01 -0.12 -0.01 -0.00  0.13  0.12  1.00 
Rec. latt. b*  -0.01  0.01  0.02 -0.01  0.23 -0.06 -0.15 -0.02  1.00 
Rec. latt. c*  -0.03  0.03  0.09 -0.03 -0.14 -0.06 -0.02 -0.01 -0.02  1.00 
Rec. latt. be* -0.02  0.01 -0.28 -0.01  0.02  0.59 -0.24  0.05 -0.04  0.02  1.00 
Cryst. Dance X -0.05 -0.01 -0.03  0.01 -0.01  0.02  0.00  0.03  0.01 -0.03  0.02  1.00 
Cryst. Dance Y -0.37 -0.00  0.02  0.00  0.01 -0.02  0.00 -0.02 -0.00  0.02 -0.02  0.10  1.00 
                 D     D     D     D     C     C     C     R     R     R     R     C     C
                 e     e     e     e     r     r     r     e     e     e     e     r     r
                 t     t     t     t     y     y     y     c     c     c     c     y     y
                 .     .     .     .     s     s     s     .     .     .     .     s     s
                                         t     t     t                             t     t
                 O     O     R     R     .     .     .     l     l     l     l     .     .
                 f     f     o     o                       a     a     a     a            
                 f     f     t     t     R     R     R     t     t     t     t     D     D
                 s     s     .     .     o     o     o     t     t     t     t     a     a
                 e     e                 t     t     t     .     .     .     .     n     n
                 t     t     X     Y     .     .     .                             c     c
                                                           a     b     c     b     e     e
                 X     Y                 X     Y     Z     *     *     *     e            
                                                                             *     X     Y
Fitting the model with L.-M. par. = 0.000001
Weighting scheme: wgtDA = 1.000000  wgtSP = 1.000000  wgtHKL = 1.000000   wgtEwald = -1.000000
Normalization scheme: wgtNorm = 1
Used  259  out of  298  data points.
Residuals (wR form):
DA:        0.024632,    0.051797
SX:        0.000694,    0.015801
SY:        0.001379,    0.015889
H:         0.007016,    0.000836
K:         0.010471,    0.001015
L:         0.004244,    0.001627
Resid:     0.028035
GOFUW:     0.397599
Ewald:     0.023187     0.015974     0.015767
Final crystal orientation:
phix = -154.061722   phiy = 9.397900   phiz = -90.949307
Final direct lattice:
a  =    6.557892  b  =    8.063366  c  =   18.797497

al =   90.000000  be =   92.642078  ga =   90.000000
Final reciprocal lattice:
a*  =    0.152650  b*  =    0.124018  c*  =    0.053255

al* =   90.000000  be* =   87.357922  ga* =   90.000000
Final lambda0 UB matrix:
   -0.000063     0.002803     0.000580
    0.003780    -0.000176     0.000267
    0.000626     0.001343    -0.001175
Final U matrix:
   -0.016345     0.900326     0.434910
    0.986443    -0.056515     0.154068
    0.163290     0.431532    -0.887196
Final lambda0 B matrix:
    0.003832    -0.000000     0.000062
    0.000000     0.003113    -0.000000
    0.000000     0.000000     0.001335
N# of calculated rec vectors: 298
Refined direct lattice:
a  =    6.559631  b  =    8.068755  c  =   18.808587
al =   89.715148  be =   92.680869  ga =   90.115471
Volume = 994.398440
Refined reciprocal lattice:
a*  =    0.152615  b*  =    0.123937  c*  =    0.053226
al* =   90.279758  be* =   87.319667  ga* =   89.897739
   No constraint
   UB - matrix:
      -0.000060    0.002796    0.000578   (  0.000001    0.000002    0.000000 )
       0.003779   -0.000175    0.000267   (  0.000002    0.000002    0.000000 )
       0.000625    0.001353   -0.001175   (  0.000001    0.000002    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:
      -0.000060    0.002796    0.000578   (  0.000001    0.000002    0.000000 )
       0.003779   -0.000175    0.000267   (  0.000002    0.000002    0.000000 )
       0.000625    0.001353   -0.001175   (  0.000001    0.000002    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 298 obs out of 1201 (total:1201,skipped:0) (24.81%)
    unit cell:
       6.559(3)  8.069(4) 18.808(7)       
      89.72(4)  92.68(3)  90.09(4)  
      V = 994.3(8) 
    unit cell:
       6.570(2)  8.059(6) 18.799(4)       
      90.0      92.65(2)  90.0      
      V = 994.3(8) 
WD P/CAL INFO: D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7300\exp_7300_cracker.par written
 
Instrument model: dd: 647.00, x0: 390.01, y0: 143.47, 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_7300\exp_7300.CAP_shape' to 'D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7300\bup\exp_7300_Thu-Sep-19-13-07-15-2024.CAP_shape')
Writing tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7300\exp_7300_peakhunt"
1088 peak differences on 447 frames put into peak table
Writing tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7300\exp_7300_peakhunt"
WD P/CAL INFO: D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7300\exp_7300_cracker.par written
 
Instrument model: dd: 647.00, x0: 390.01, y0: 143.47, 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_7300\exp_7300.CAP_shape' to 'D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7300\bup\exp_7300_Thu-Sep-19-13-07-23-2024.CAP_shape')
CRYSALIS INFO: No changes in tabbin file! Automatic save skipped (pWriteKM4PeakTableAndPrintTABBIN)!
PRO INFO: Start data reduction with options
MEMORY INFO: Memory PF:12705.0, Ph:7478.0, V:4928.0;  
MEMORY INFO: Process info - Handles: 1065, Memory: PF:288.9,peak PF: 412.9, WS: 258.3, peak WS: 381.7
MEMORY INFO: RED G:5.2,H:0.6 (#1019),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_7300\tmp\*.*)
DELETE INFO: Deleting all tmp folder files files... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7300\tmp\csdsearches_online_Rigaku\*.*)
DELETE INFO: Deleting all tmp folder files files... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7300\tmp\csdsearches_Rigaku\*.*)
DC HKLREDUCTIONLIST INFO: List cleared
DC PROFFIT - Profile-fitting data reduction algorithm (44.70a 64-bit (release 10-09-2024),compiled Sep 10 2024,13:29:26)
DC PROFFIT - Started at Thu Sep 19 13:07:32 2024
Experiment file name: D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7300\exp_7300
Output file name: D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7300\exp_7300
Data reduction with user settings (from the wizard)
   UB - matrix:
      -0.000060    0.002796    0.000578   (  0.000001    0.000002    0.000000 )
       0.003779   -0.000175    0.000267   (  0.000002    0.000002    0.000000 )
       0.000625    0.001353   -0.001175   (  0.000001    0.000002    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:
       6.559(3)  8.069(4) 18.808(7)       
      89.72(4)  92.68(3)  90.09(4)  
      V = 994.3(8) 
    unit cell:
       6.570(2)  8.059(6) 18.799(4)       
      90.0      92.65(2)  90.0      
      V = 994.3(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_7300\plots_red\exp_7300_bg.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7300\plots_red\exp_7300_ppcriterion1.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7300\plots_red\exp_7300_ppcriterion2.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7300\plots_red\exp_7300_predictaccuracyvsframe.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7300\plots_red\exp_7300_predictaccuracyvstheta.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7300\plots_red\exp_7300_profiles.dat)
DELETE INFO: Deleting dat files... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7300\plots_red\exp_7300_profilecorr*.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7300\plots_red\exp_7300_latticeperrun.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7300\plots_red\exp_7300_refinedsubmodels.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7300\plots_red\exp_7300_lattice.dat)
DELETE INFO: Deleting ini file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7300\expinfo\exp_7300_coverage.ini)
DELETE INFO: Deleting ini file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7300\expinfo\exp_7300_coverage.ini_report)
DELETE INFO: Deleting ini file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7300\expinfo\exp_7300_crystal.ini_report)
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DELETE INFO: Deleting ini file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7300\expinfo\exp_7300_datared.ini_report)
DELETE INFO: Deleting rrprof file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7300\exp_7300.rrpprof)
DELETE INFO: Deleting skipregion txt files... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7300\exp_7300_skipregion.txt)
DELETE INFO: Deleting overflow txt files... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7300\exp_7300_overflow.txt)
DELETE INFO: Deleting edgeskip txt files... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7300\exp_7300_edgeskip.txt)
DELETE INFO: Deleting cif file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7300\exp_7300.cif)
DELETE INFO: Deleting cif_od file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7300\exp_7300.cif_od)
DELETE INFO: Deleting _dyn.cif_cap file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7300\exp_7300_dyn.cif_cap)
DELETE INFO: Deleting cif_pets file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7300\exp_7300.cif_pets)
DELETE INFO: Deleting _dyn.cif_pets file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7300\exp_7300_dyn.cif_pets)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7300\plots_red\exp_7300_absscale.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7300\plots_red\exp_7300_absscaleint.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7300\plots_red\exp_7300_absscaleintcorr.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7300\plots_red\exp_7300_absscaleres.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7300\plots_red\exp_7300_absscalerescorr.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7300\plots_red\exp_7300_bfactor.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7300\plots_red\exp_7300_afactor.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7300\plots_red\exp_7300_cover.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7300\plots_red\exp_7300_hklplot.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7300\plots_red\exp_7300_resolutionstats.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7300\plots_red\exp_7300_rint.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7300\plots_red\exp_7300_chi2bm.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7300\plots_red\exp_7300_chi2am.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7300\plots_red\exp_7300_stickabsorption.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7300\plots_red\exp_7300_incidence.dat)
DELETE INFO: Deleting grl file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7300\exp_7300.grl)
DELETE INFO: Deleting ins file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7300\exp_7300.ins)
DELETE INFO: Deleting eqv file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7300\exp_7300.eqv)
DELETE INFO: Deleting hkl file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7300\exp_7300.hkl)
DELETE INFO: Deleting hklgral file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7300\exp_7300.hklgral)
DELETE INFO: Deleting p4p file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7300\exp_7300.p4p)
DELETE INFO: Deleting p4pgral file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7300\exp_7300.p4pgral)
DELETE INFO: Deleting rint file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7300\exp_7300.rint)
DELETE INFO: Deleting rint_redun file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7300\exp_7300.rint_redun)
DELETE INFO: Deleting errmod file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7300\exp_7300.errmod)
Per-frame model refinement: ON
Instrument model dd at start: 647.00 mm
Polarization value used during processing 0.5000
Single frame average background scaling: OFF
Single wavelength only: ON 
Pixel HKL filter in PROFFITPEAK: ON
2-cycle 3D peak analysis: ON
General average background pars: Re=50, Fr=50
Smart background: ON (window = 1, saving frames = 0, visualize frames = 0)
Background computed as FLOAT type: ON
Use 3D profile fitting: ON
Adjust masks according to prediction uncertainty (for high angle data): OFF
Follow profile size changes with incidence angle: ON
Reject reflections with bad profiles: OFF
Consider reflection spot drift along diffraction vector: OFF
Overflow threshold: 258122 
Overflow marker: -9999999 
User limits in use: max: 1000.0000 min: 0.8000  
Not used frames (Frames selector): 0 
Use JETSHADOW for masking shadowed areas: OFF

Camera read noise override for background estimation in use: RMS=  1.0
Space group determination with Gral
Laue symmetry par settings: 2/m (b-unique) (Friedel:1)
  0 Extinction conditions:

PROFFITPEAK - Precise peak table update based on 3D profile analysis (2005-2024)
PROFFITPEAK - Started at Thu Sep 19 13:07:32 2024
Experiment file name: D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7300\exp_7300
Maximum reflection width (in deg): 0.50
I/sigma threshold: 7.00

   UB - matrix:
      -0.000060    0.002796    0.000578   (  0.000001    0.000002    0.000000 )
       0.003779   -0.000175    0.000267   (  0.000002    0.000002    0.000000 )
       0.000625    0.001353   -0.001175   (  0.000001    0.000002    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:
       6.559(3)  8.069(4) 18.808(7)       
      89.72(4)  92.68(3)  90.09(4)  
      V = 994.3(8) 
    unit cell:
       6.570(2)  8.059(6) 18.799(4)       
      90.0      92.65(2)  90.0      
      V = 994.3(8) 
Lattice type I used

*** 3D peak analysis started - run 1 ***
Run 1 Omega scan: (-63.000 - 62.000,500 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: 3035 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_7300\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=500, width=0.250
  - Required frames: #=50, start=1, end=50,
BACKGROUND INFO: Creating background file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7300\tmp\exp_7300_back_1_1.img
BACKGROUND INFO: Creating background sigma file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7300\tmp\exp_7300_backsig_1_1.img
BACKGROUND INFO: Creating background info file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7300\tmp\exp_7300_back_1_1.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=500, width=0.250
  - Required frames: #=50, start=51, end=100,
BACKGROUND INFO: Creating background file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7300\tmp\exp_7300_back_1_51.img
BACKGROUND INFO: Creating background sigma file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7300\tmp\exp_7300_backsig_1_51.img
BACKGROUND INFO: Creating background info file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7300\tmp\exp_7300_back_1_51.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=500, width=0.250
  - Required frames: #=50, start=101, end=150,
BACKGROUND INFO: Creating background file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7300\tmp\exp_7300_back_1_101.img
BACKGROUND INFO: Creating background sigma file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7300\tmp\exp_7300_backsig_1_101.img
BACKGROUND INFO: Creating background info file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7300\tmp\exp_7300_back_1_101.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=500, width=0.250
  - Required frames: #=50, start=151, end=200,
BACKGROUND INFO: Creating background file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7300\tmp\exp_7300_back_1_151.img
BACKGROUND INFO: Creating background sigma file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7300\tmp\exp_7300_backsig_1_151.img
BACKGROUND INFO: Creating background info file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7300\tmp\exp_7300_back_1_151.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=500, width=0.250
  - Required frames: #=50, start=201, end=250,
BACKGROUND INFO: Creating background file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7300\tmp\exp_7300_back_1_201.img
BACKGROUND INFO: Creating background sigma file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7300\tmp\exp_7300_backsig_1_201.img
BACKGROUND INFO: Creating background info file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7300\tmp\exp_7300_back_1_201.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=500, width=0.250
  - Required frames: #=50, start=251, end=300,
BACKGROUND INFO: Creating background file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7300\tmp\exp_7300_back_1_251.img
BACKGROUND INFO: Creating background sigma file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7300\tmp\exp_7300_backsig_1_251.img
BACKGROUND INFO: Creating background info file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7300\tmp\exp_7300_back_1_251.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=500, width=0.250
  - Required frames: #=50, start=301, end=350,
BACKGROUND INFO: Creating background file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7300\tmp\exp_7300_back_1_301.img
BACKGROUND INFO: Creating background sigma file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7300\tmp\exp_7300_backsig_1_301.img
BACKGROUND INFO: Creating background info file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7300\tmp\exp_7300_back_1_301.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=500, width=0.250
  - Required frames: #=50, start=351, end=400,
BACKGROUND INFO: Creating background file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7300\tmp\exp_7300_back_1_351.img
BACKGROUND INFO: Creating background sigma file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7300\tmp\exp_7300_backsig_1_351.img
BACKGROUND INFO: Creating background info file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7300\tmp\exp_7300_back_1_351.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=500, width=0.250
  - Required frames: #=50, start=401, end=450,
BACKGROUND INFO: Creating background file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7300\tmp\exp_7300_back_1_401.img
BACKGROUND INFO: Creating background sigma file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7300\tmp\exp_7300_backsig_1_401.img
BACKGROUND INFO: Creating background info file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7300\tmp\exp_7300_back_1_401.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=500, width=0.250
  - Required frames: #=50, start=451, end=500,
BACKGROUND INFO: Creating background file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7300\tmp\exp_7300_back_1_451.img
BACKGROUND INFO: Creating background sigma file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7300\tmp\exp_7300_backsig_1_451.img
BACKGROUND INFO: Creating background info file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7300\tmp\exp_7300_back_1_451.rpb
77 of 463 peaks identified as outliers and rejected
386 peaks stored in the peak table
Writing tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7300\tmp\exp_7300_proffitpeak_1"
386 peaks saved into the D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7300\tmp\exp_7300_proffitpeak_1.tabbin file
386 profiles saved into the file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7300\tmp\exp_7300_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- 2.70  |        39    |    0.038 ( 0.007)   |    0.040 ( 0.006)   |    1.268 ( 0.381)   |
  2.70- 2.12  |        39    |    0.039 ( 0.005)   |    0.040 ( 0.008)   |    1.060 ( 0.280)   |
  2.11- 1.92  |        39    |    0.042 ( 0.012)   |    0.039 ( 0.004)   |    0.923 ( 0.310)   |
  1.92- 1.60  |        39    |    0.038 ( 0.007)   |    0.040 ( 0.011)   |    1.008 ( 0.299)   |
  1.60- 1.37  |        39    |    0.035 ( 0.009)   |    0.034 ( 0.008)   |    0.769 ( 0.276)   |
  1.37- 1.27  |        39    |    0.039 ( 0.007)   |    0.035 ( 0.005)   |    0.827 ( 0.294)   |
  1.27- 1.16  |        39    |    0.042 ( 0.013)   |    0.035 ( 0.009)   |    0.866 ( 0.393)   |
  1.16- 1.09  |        39    |    0.038 ( 0.010)   |    0.037 ( 0.013)   |    0.939 ( 0.512)   |
  1.08- 1.01  |        39    |    0.043 ( 0.015)   |    0.038 ( 0.012)   |    0.845 ( 0.438)   |
  0.99- 0.81  |        35    |    0.041 ( 0.014)   |    0.036 ( 0.015)   |    0.642 ( 0.378)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  5.12- 0.81  |       386    |    0.039 ( 0.011)   |    0.038 ( 0.010)   |    0.917 ( 0.398)   |

Optimal grid size for profile fitting: 5 x 5

Reading tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7300\tmp\exp_7300_proffitpeak_1"
UB fit with 370 obs out of 386 (total:386,skipped:0) (95.85%)
   UB - matrix:
      -0.000061    0.002798    0.000578   (  0.000001    0.000001    0.000000 )
       0.003779   -0.000180    0.000267   (  0.000001    0.000001    0.000000 )
       0.000623    0.001352   -0.001175   (  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:
       6.5597(16)  8.063(2) 18.809(5)       
      89.75(2)    92.69(2)  89.98(2)  
      V = 993.8(4) 
OTKP changes: 372 1 1 1 
OTKP changes: 372 1 1 1 
OTKP changes: 372 1 1 1 
OTKP changes: 373 1 1 1 
   No constraint
   UB - matrix:
      -0.000061    0.002800    0.000578   (  0.000001    0.000001    0.000000 )
       0.003779   -0.000179    0.000267   (  0.000001    0.000001    0.000000 )
       0.000623    0.001351   -0.001175   (  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:
      -0.000061    0.002800    0.000578   (  0.000001    0.000001    0.000000 )
       0.003779   -0.000179    0.000267   (  0.000001    0.000001    0.000000 )
       0.000623    0.001351   -0.001175   (  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 373 obs out of 386 (total:386,skipped:0) (96.63%)
    unit cell:
       6.5597(17)  8.061(2) 18.808(5)       
      89.76(2)    92.70(2)  90.00(3)  
      V = 993.4(5) 
    unit cell:
       6.576(2)  8.034(8) 18.823(6)       
      90.0      92.69(3)  90.0      
      V = 993(1) 

*** 3D peak analysis started - run 1 (2nd cycle) ***
Run 1 Omega scan: (-63.000 - 62.000,500 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: 3035 refl (0 shortened)
MODEL LIST INFO: Indexation prior to per-frame refinement
UB fit with 373 obs out of 386 (total:386,skipped:0) (96.63%)
    unit cell:
       6.5597(17)  8.061(2) 18.808(5)       
      89.76(2)    92.70(2)  90.00(3)  
      V = 993.4(5) 
    unit cell:
       6.576(2)  8.034(8) 18.823(6)       
      90.0      92.69(3)  90.0      
      V = 993(1) 
MODEL LIST INFO: Indexation after per-frame refinement
UB fit with 373 obs out of 386 (total:386,skipped:0) (96.63%)
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_7300\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=500, width=0.250
  - Required frames: #=50, start=1, end=50,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7300\tmp\exp_7300_back_1_1.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7300\tmp\exp_7300_backsig_1_1.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7300\tmp\exp_7300_back_1_1.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=500, width=0.250
  - Required frames: #=50, start=51, end=100,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7300\tmp\exp_7300_back_1_51.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7300\tmp\exp_7300_backsig_1_51.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7300\tmp\exp_7300_back_1_51.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=500, width=0.250
  - Required frames: #=50, start=101, end=150,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7300\tmp\exp_7300_back_1_101.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7300\tmp\exp_7300_backsig_1_101.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7300\tmp\exp_7300_back_1_101.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=500, width=0.250
  - Required frames: #=50, start=151, end=200,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7300\tmp\exp_7300_back_1_151.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7300\tmp\exp_7300_backsig_1_151.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7300\tmp\exp_7300_back_1_151.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=500, width=0.250
  - Required frames: #=50, start=201, end=250,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7300\tmp\exp_7300_back_1_201.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7300\tmp\exp_7300_backsig_1_201.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7300\tmp\exp_7300_back_1_201.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=500, width=0.250
  - Required frames: #=50, start=251, end=300,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7300\tmp\exp_7300_back_1_251.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7300\tmp\exp_7300_backsig_1_251.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7300\tmp\exp_7300_back_1_251.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=500, width=0.250
  - Required frames: #=50, start=301, end=350,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7300\tmp\exp_7300_back_1_301.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7300\tmp\exp_7300_backsig_1_301.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7300\tmp\exp_7300_back_1_301.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=500, width=0.250
  - Required frames: #=50, start=351, end=400,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7300\tmp\exp_7300_back_1_351.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7300\tmp\exp_7300_backsig_1_351.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7300\tmp\exp_7300_back_1_351.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=500, width=0.250
  - Required frames: #=50, start=401, end=450,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7300\tmp\exp_7300_back_1_401.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7300\tmp\exp_7300_backsig_1_401.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7300\tmp\exp_7300_back_1_401.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=500, width=0.250
  - Required frames: #=50, start=451, end=500,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7300\tmp\exp_7300_back_1_451.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7300\tmp\exp_7300_backsig_1_451.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7300\tmp\exp_7300_back_1_451.rpb
77 of 458 peaks identified as outliers and rejected
381 peaks stored in the peak table
Writing tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7300\tmp\exp_7300_proffitpeak_1"
381 peaks saved into the D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7300\tmp\exp_7300_proffitpeak_1.tabbin file
381 profiles saved into the file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7300\tmp\exp_7300_1.inc

Profile size analysis (per resolution)
              |         Average profile size - assuming Gaussian shape (in degrees)            |
  Resolution  |  # of peaks  |   sig_e1 (stddev)   |   sig_e2 (stddev)   |   sig_e3 (stddev)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  5.13- 2.74  |        38    |    0.039 ( 0.008)   |    0.038 ( 0.007)   |    1.283 ( 0.362)   |
  2.71- 2.12  |        38    |    0.038 ( 0.005)   |    0.040 ( 0.008)   |    1.053 ( 0.289)   |
  2.11- 1.90  |        38    |    0.040 ( 0.006)   |    0.039 ( 0.004)   |    0.991 ( 0.305)   |
  1.90- 1.59  |        38    |    0.037 ( 0.007)   |    0.039 ( 0.008)   |    0.966 ( 0.268)   |
  1.54- 1.35  |        38    |    0.037 ( 0.006)   |    0.036 ( 0.008)   |    0.855 ( 0.347)   |
  1.35- 1.27  |        38    |    0.039 ( 0.009)   |    0.034 ( 0.006)   |    0.879 ( 0.428)   |
  1.26- 1.16  |        38    |    0.041 ( 0.013)   |    0.036 ( 0.008)   |    0.762 ( 0.226)   |
  1.16- 1.09  |        38    |    0.037 ( 0.010)   |    0.038 ( 0.013)   |    0.900 ( 0.528)   |
  1.08- 1.02  |        38    |    0.041 ( 0.017)   |    0.038 ( 0.011)   |    0.757 ( 0.443)   |
  1.01- 0.81  |        39    |    0.040 ( 0.017)   |    0.039 ( 0.016)   |    0.677 ( 0.389)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  5.13- 0.81  |       381    |    0.039 ( 0.011)   |    0.038 ( 0.010)   |    0.912 ( 0.404)   |

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  |        38    |    0.039 ( 0.005)   |    0.038 ( 0.004)   |    1.120 ( 0.434)   |
  0.6- 0.7  |        38    |    0.038 ( 0.007)   |    0.038 ( 0.008)   |    1.082 ( 0.322)   |
  0.7- 0.8  |        38    |    0.039 ( 0.010)   |    0.036 ( 0.008)   |    1.014 ( 0.425)   |
  0.9- 1.0  |        38    |    0.042 ( 0.013)   |    0.038 ( 0.008)   |    0.878 ( 0.367)   |
  1.0- 1.0  |        38    |    0.037 ( 0.009)   |    0.040 ( 0.010)   |    0.898 ( 0.314)   |
  1.0- 1.1  |        38    |    0.042 ( 0.012)   |    0.037 ( 0.009)   |    0.918 ( 0.384)   |
  1.1- 1.3  |        38    |    0.039 ( 0.008)   |    0.038 ( 0.012)   |    0.867 ( 0.400)   |
  1.3- 1.4  |        38    |    0.035 ( 0.010)   |    0.034 ( 0.013)   |    0.812 ( 0.409)   |
  1.4- 1.6  |        38    |    0.042 ( 0.012)   |    0.038 ( 0.010)   |    0.816 ( 0.356)   |
  1.6- 2.2  |        39    |    0.037 ( 0.016)   |    0.038 ( 0.012)   |    0.717 ( 0.427)   |
 ---------- | ------------ | ------------------- | ------------------- | ------------------- |
    0- 2.2  |       381    |    0.039 ( 0.011)   |    0.038 ( 0.010)   |    0.912 ( 0.404)   |

Fitted profile normalization line parameters
 e1 dimension: a=-0.0250 b=1.03
 e2 dimension: a=-0.0067 b=1.01
 e3 dimension: a=-0.2953 b=1.32

Reading tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7300\tmp\exp_7300_proffitpeak_1"
Writing tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7300\exp_7300_proffitpeak"
Maximum peak integral for reflections I/sig<=      8 - raw:       169 lp-corr:         2
Maximum peak integral for reflections I/sig<=    100 - raw:      9970 lp-corr:        57
Maximum peak integral for reflections I/sig<=  10000 - raw:      9970 lp-corr:        57
PROFFITPEAK - Finished at Thu Sep 19 13:07:35 2024
PROFFITMAIN - Started at Thu Sep 19 13:07:35 2024
OTKP changes: 369 1 1 1 
OTKP changes: 369 1 1 1 
OTKP changes: 369 1 1 1 
OTKP changes: 369 1 1 1 
   No constraint
   UB - matrix:
      -0.000060    0.002798    0.000577   (  0.000001    0.000001    0.000000 )
       0.003779   -0.000180    0.000267   (  0.000001    0.000001    0.000000 )
       0.000624    0.001349   -0.001175   (  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:
      -0.000060    0.002798    0.000577   (  0.000001    0.000001    0.000000 )
       0.003779   -0.000180    0.000267   (  0.000001    0.000001    0.000000 )
       0.000624    0.001349   -0.001175   (  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 369 obs out of 381 (total:381,skipped:0) (96.85%)
    unit cell:
       6.5591(16)  8.067(2) 18.806(5)       
      89.75(2)    92.69(2)  89.97(2)  
      V = 994.0(4) 
    unit cell:
       6.569(2)  8.059(8) 18.795(6)       
      90.0      92.70(3)  90.0      
      V = 994(1) 

*** 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_7300\MicroED_HyPix_2024-03-26_CG.ccd): valid corners=0 polygons=2
CCD reject setup:
Corner(s): 
Polygon 1: (-1,-1), (-1,9), (774,9), (774,-1), 
Polygon 2: (-1,374), (-1,384), (774,384), (774,374), 
Run 1 Omega scan: (-63.000 - 62.000,500 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: 3121 refl (0 shortened)
MODEL LIST INFO: Indexation prior to per-frame refinement
UB fit with 369 obs out of 381 (total:381,skipped:0) (96.85%)
    unit cell:
       6.5591(16)  8.067(2) 18.806(5)       
      89.75(2)    92.69(2)  89.97(2)  
      V = 994.0(4) 
    unit cell:
       6.569(2)  8.059(8) 18.795(6)       
      90.0      92.70(3)  90.0      
      V = 994(1) 
MODEL LIST INFO: Indexation after per-frame refinement
UB fit with 369 obs out of 381 (total:381,skipped:0) (96.85%)
PROFFITFMHKL INFO: hkl list is updated with per-frame model information!
*** Best per run unit cell (run 1) *******
   No constraint
   UB - matrix:
       0.003831   -0.000002    0.000063   (  0.000001    0.000001    0.000000 )
       0.000000    0.003111   -0.000006   (  0.000001    0.000001    0.000000 )
      -0.000000    0.000000    0.001335   (  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:
       0.003831   -0.000002    0.000063   (  0.000001    0.000001    0.000000 )
       0.000000    0.003111   -0.000006   (  0.000001    0.000001    0.000000 )
      -0.000000    0.000000    0.001335   (  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 369 obs out of 381 (total:381,skipped:0) (96.85%)
    unit cell:
       6.5591(16)  8.067(3)  18.806(4)       
      89.75(2)    92.694(18) 89.97(3)  
      V = 994.0(5) 
    unit cell:
       6.569(2)  8.059(8) 18.795(6)       
      90.0      92.70(3)  90.0      
      V = 994(1) 
*** End best per run unit cell (run 1) *******
Writing tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7300\tmp\exp_7300_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=500, width=0.250
  - Required frames: #=50, start=1, end=50,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7300\tmp\exp_7300_back_1_1.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7300\tmp\exp_7300_backsig_1_1.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7300\tmp\exp_7300_back_1_1.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=500, width=0.250
  - Required frames: #=50, start=51, end=100,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7300\tmp\exp_7300_back_1_51.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7300\tmp\exp_7300_backsig_1_51.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7300\tmp\exp_7300_back_1_51.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=500, width=0.250
  - Required frames: #=50, start=101, end=150,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7300\tmp\exp_7300_back_1_101.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7300\tmp\exp_7300_backsig_1_101.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7300\tmp\exp_7300_back_1_101.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=500, width=0.250
  - Required frames: #=50, start=151, end=200,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7300\tmp\exp_7300_back_1_151.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7300\tmp\exp_7300_backsig_1_151.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7300\tmp\exp_7300_back_1_151.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=500, width=0.250
  - Required frames: #=50, start=201, end=250,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7300\tmp\exp_7300_back_1_201.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7300\tmp\exp_7300_backsig_1_201.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7300\tmp\exp_7300_back_1_201.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=500, width=0.250
  - Required frames: #=50, start=251, end=300,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7300\tmp\exp_7300_back_1_251.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7300\tmp\exp_7300_backsig_1_251.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7300\tmp\exp_7300_back_1_251.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=500, width=0.250
  - Required frames: #=50, start=301, end=350,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7300\tmp\exp_7300_back_1_301.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7300\tmp\exp_7300_backsig_1_301.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7300\tmp\exp_7300_back_1_301.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=500, width=0.250
  - Required frames: #=50, start=351, end=400,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7300\tmp\exp_7300_back_1_351.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7300\tmp\exp_7300_backsig_1_351.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7300\tmp\exp_7300_back_1_351.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=500, width=0.250
  - Required frames: #=50, start=401, end=450,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7300\tmp\exp_7300_back_1_401.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7300\tmp\exp_7300_backsig_1_401.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7300\tmp\exp_7300_back_1_401.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=500, width=0.250
  - Required frames: #=50, start=451, end=500,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7300\tmp\exp_7300_back_1_451.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7300\tmp\exp_7300_backsig_1_451.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7300\tmp\exp_7300_back_1_451.rpb
Discarded reflections (end of 1, iprocessrunproffitmain):
 36 reflections under beam stop or inside a detector rejection region
 80 reflections due to failed background evaluation

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

Reading tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7300\tmp\exp_7300_proffitpeak_1"
PROFFIT INFO: Final refinement of B matrix and unit cell
   No constraint
   UB - matrix:
       0.003831   -0.000002    0.000063   (  0.000001    0.000001    0.000000 )
       0.000000    0.003111   -0.000006   (  0.000001    0.000001    0.000000 )
      -0.000000    0.000000    0.001335   (  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:
       0.003831   -0.000002    0.000063   (  0.000001    0.000001    0.000000 )
       0.000000    0.003111   -0.000006   (  0.000001    0.000001    0.000000 )
      -0.000000    0.000000    0.001335   (  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 369 obs out of 381 (total:381,skipped:0) (96.85%)
    unit cell:
       6.5591(16)  8.067(3)  18.806(4)       
      89.75(2)    92.694(18) 89.97(3)  
      V = 994.0(5) 
    unit cell:
       6.569(2)  8.059(8) 18.795(6)       
      90.0      92.70(3)  90.0      
      V = 994(1) 
Writing tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7300\exp_7300_proffitpeak"
Discarded reflections:
 36 reflections under beam stop or inside a detector rejection region
 80 reflections due to failed background evaluation
Merging .rrpprof files...
Adding file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7300\tmp\exp_7300_1.rrpprof
2748 reflections saved to the file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7300\exp_7300.rrpprof
PROFFITMAIN - Finished at Thu Sep 19 13:07:39 2024

 * * * CRYSALIS DATA REDUCTION FINALIZING (44.70a 64-bit (release 10-09-2024)) * * *
INPUT: D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7300\exp_7300.rrpprof
OUTPUT: D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7300\exp_7300
Laue class: 2/m (b-unique) - Friedel mate is equivalent
Lattice type: I-lattice (extinction condition applied)
Outlier rejection type: unknown - programming error
Resolution limits (Ang):  1000.0000-    0.8000
Negative intensity sigma limit:  -3.0
Scan speed scaling applied!
Run 1 Omega scan: (-63.000 - 62.000,500 frames, 0.250 sec, 0.250 deg) at th=0.000, ka=0.000,ph=0.000 (rot geo dd=647.000)
59 observations rejected with intensity <-3.0*sigma
PROFFIT INFO: signal sum: min=-76.0000 max=11659.0000
PROFFIT INFO: signal sum lp corr: min=-0.4128 max=57.0767
PROFFIT INFO: background sum: min=1.0000 max=1222.0000
PROFFIT INFO: background sum sig2: min=45.0000 max=1374.0000
PROFFIT INFO: num of signal pixels: min=45 max=406
PROFFIT INFO: Inet: min=-224.2533 max=57076.6758
PROFFIT INFO: sig(Inet): min=5.7528 max=593.1270
PROFFIT INFO: Inet/sig(Inet): min=-3.00 max=103.77
 
I/Sigma    <   0       1       2       3       4       8      16      32      64     128     max
N(Refl)      547    1105    1584    1857    2012    2321    2547    2636    2671    2685    2685
Percent     20.4    41.2    59.0    69.2    74.9    86.4    94.9    98.2    99.5   100.0   100.0 
 
Overlap statistics (higher percentage means higher overlapping)
Percent    frequency    relative
  0- 10         2748    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         2748    100.00%
Overall                   0.00% overlapped pixels
 
All reflections intensity statistics
 
                                             mean            mean          %
       intensity               #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
     57077-      1877           268          6022.39          22.54     100.00
      1860-       665           268          1122.55           7.52     100.00
       664-       339           268           480.81           4.14      87.31
       338-       207           268           266.42           2.60      17.54
       207-       135           268           167.32           1.76       1.87
       134-        79           268           105.14           1.27       1.49
        79-        35           268            57.35           0.72       0.00
        35-        -7           268            22.17           0.30       0.00
        -8-       -41           268           -24.67          -0.37       0.00
       -41-      -224           273           -76.87          -1.21       0.00
------------------------------------------------------------------------------------
     57077-      -224          2685           812.60           3.92      30.76
 
 
All reflections resolution statistics
 
                                             mean            mean          %
       resolution              #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
      6.29-      1.74           268          4402.40          17.55       77.61
      1.74-      1.39           268          1014.14           5.58       54.85
      1.39-      1.21           268           895.17           4.42       46.27
      1.21-      1.10           268           839.25           4.22       44.03
      1.10-      1.02           268           337.63           2.15       26.87
      1.02-      0.96           268           221.65           1.68       21.27
      0.96-      0.91           268           137.48           1.18       14.93
      0.91-      0.87           268           141.51           1.24       12.31
      0.87-      0.84           268            72.58           0.59        4.85
      0.84-      0.80           273            77.91           0.63        5.13
------------------------------------------------------------------------------------
      6.29-      0.80          2685           812.60           3.92       30.76
 
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_7300\plots_red\exp_7300_absscale.dat
Started at Thu Sep 19 13:07:39 2024
Sorting 2685 observations
127 unique observations with >     7.00 F2/sig(F2)
2685 observations in 1 runs
Run #  start #  end #  total #
    1       2     498     497
Total number of frames 497
Maximum number of 127 frame scales suggested for reliable scaling
Glued frame scales: 4 frame = 1 scale
2685 observations in 1 runs
Run #  start #  end #  total #
    1       0     124     125
Total number of frames 125
404 observations >     7.00 F2/sig(F2)
404 observations in 1 runs
Run #  start #  end #  total #
    1       1     124     124
Total number of frames 124
Frame #23 of 124 skipped from refinement
Frame #73 of 124 skipped from refinement
Frame #88 of 124 skipped from refinement
Frame #104 of 124 skipped from refinement
Frame #108 of 124 skipped from refinement
Frame #119 of 124 skipped from refinement
6 frames need to be skipped from refinement, because of missing redundant and/or observable data
Removing 'redundancy=1' reflections
Average redundancy: 3.0 (Out of 404 removed 19 = 385, unique = 129)
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)
 
385 observations in 1 runs
Run #  start #  end #  total #
    1       1     124     124
Total number of frames 124
Frame #23 of 124 skipped from refinement
Frame #31 of 124 skipped from refinement
Frame #73 of 124 skipped from refinement
Frame #88 of 124 skipped from refinement
Frame #104 of 124 skipped from refinement
Frame #108 of 124 skipped from refinement
Frame #114 of 124 skipped from refinement
Frame #119 of 124 skipped from refinement
8 frames need to be skipped from refinement, because of missing redundant and/or observable data
129 unique data precomputed (should be 129)
129 unique data with 385 observations

Determining an optimal absorption correction model
Removing 'redundancy=1' reflections
Average redundancy: 3.0 (Out of 385 removed 0 = 385, unique = 129)
129 unique data precomputed (should be 129)
129 unique data with 385 observations
RMS deviation of equivalent data = 0.17164
Rint = 0.15706
0 observations identified as outliers and rejected
Too little observations for validation data set
 Test data:	Rint=   0.15706,  wR=   0.17852
Trying model 1 (ne=2, no=0)...
 Results:   Rint=   0.08797,  wR=   0.09560,  Acormin=0.665,  Acormax=1.084, Acor_av=0.848
 F test:    Probability=1.000, F=     3.126
Trying model 2 (ne=2, no=1)...
 Results:   Rint=   0.08781,  wR=   0.09552,  Acormin=0.659,  Acormax=1.083, Acor_av=0.848
 F test:    Probability=0.000, F=     0.991
Trying model 3 (ne=4, no=0)...
 Results:   Rint=   0.08212,  wR=   0.08474,  Acormin=0.562,  Acormax=1.169, Acor_av=0.871
 F test:    Probability=0.786, F=     1.106
Trying model 4 (ne=4, no=1)...
 Results:   Rint=   0.08055,  wR=   0.08398,  Acormin=0.575,  Acormax=1.264, Acor_av=0.874
 F test:    Probability=0.839, F=     1.136
Trying model 5 (ne=4, no=3)...
 Results:   Rint=   0.07929,  wR=   0.08322,  Acormin=0.563,  Acormax=1.286, Acor_av=0.877
 F test:    Probability=0.841, F=     1.138
Trying model 6 (ne=6, no=0)...
 SCALE3BLESSING ERROR: Matrix singular!
 F test:    Probability=0.000, F=     0.007
Trying model 7 (ne=6, no=1)...
 SCALE3BLESSING ERROR: Matrix singular!
 F test:    Probability=0.000, F=     0.007
Trying model 8 (ne=6, no=3)...
 SCALE3BLESSING ERROR: Matrix singular!
 F test:    Probability=0.000, F=     0.007
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=     0.007
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=2, no=0):
   Rint=   0.08797, Acormin=0.665, Acormax=1.084, Acor_av=0.848

Combined refinement in use
Rint:    0.22384
There are 116 active scales (one needs to be fixed)
Refinement control: frame scale #12 fixed
Refinement control: frame scale esd restraint = 0.20000
Absorption correction model - max even order: 2, max odd order: 0 (5 parameters)
Refinement control: 120 pars with 7260 matrix size
Enough LS memory for 16 threads!
Cycle 1
wR=   0.17164
Using Levenberg-Marquardt:    0.00010
New wR=   0.07757
There are 9 clusters with unrefined scales (size 1-1)
Rint for refined data:    0.15706 with corrections    0.07532
Rint for all data:        0.22384 with corrections    0.15539
0 observations identified as outliers and rejected
Cycle 2
wR=   0.07757
Using Levenberg-Marquardt:    0.00001
New wR=   0.07615
There are 9 clusters with unrefined scales (size 1-1)
Rint for refined data:    0.15706 with corrections    0.07332
Rint for all data:        0.22384 with corrections    0.15384
0 observations identified as outliers and rejected
Cycle 3
wR=   0.07615
Using Levenberg-Marquardt:    0.00000
New wR=   0.48956
Using Levenberg-Marquardt:    0.00001
New wR=   0.45201
Using Levenberg-Marquardt:    0.00010
New wR=   0.20522
Using Levenberg-Marquardt:    0.00100
New wR=   0.07809
Using Levenberg-Marquardt:    0.01000
New wR=   0.07669
Using Levenberg-Marquardt:    0.10000
New wR=   0.07643
Using Levenberg-Marquardt:    1.00000
New wR=   0.07620
There are 9 clusters with unrefined scales (size 1-1)
Rint for refined data:    0.15706 with corrections    0.07340
Rint for all data:        0.22384 with corrections    0.15392
Final wR=   0.07620
Final frame scales: Min=  0.8644 Max=  1.2302
Final absorption correction factors: Amin=  0.7115 Amax=  1.2620
PROFFIT INFO: Inet (after scale3 abspack): min=-217.4456 max=45992.3203
PROFFIT INFO: sig(Inet) (after scale3 abspack): min=5.4507 max=650.3114

******************************************************************************
*                 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_7300\exp_7300.tmp
Laue: 2, Friedel: 1
Min/max for: run:1/1 frame:3/499
2685 reflections read from tmp file
37 reflections are rejected (0 as outliers, 37 as groups of 1 refl)

Redundancy:             1      2      3      4+
Number of groups:       0    274     56    483

Initial Chi^2=   1.64944
Cycle 1, Chi^2=   0.96072
Current error model SIG(F2)^2 =   1.65*(I_RAW + I_BACK)+(0.12715*<F2>)^2
Cycle 2, Chi^2=   0.99917
Current error model SIG(F2)^2 =   1.58*(I_RAW + I_BACK)+(0.12660*<F2>)^2
Cycle 3, Chi^2=   0.99980
Current error model SIG(F2)^2 =   1.58*(I_RAW + I_BACK)+(0.12761*<F2>)^2
Cycle 4, Chi^2=   0.99991
Current error model SIG(F2)^2 =   1.57*(I_RAW + I_BACK)+(0.12817*<F2>)^2
Cycle 5, Chi^2=   0.99995
Current error model SIG(F2)^2 =   1.57*(I_RAW + I_BACK)+(0.12846*<F2>)^2
Final Chi^2=   0.99995
Final error model SIG(F2)^2 =   1.57*(I_RAW + I_BACK)+(0.12846*<F2>)^2
*************************************************
All reflections intensity statistics
 
                                             mean            mean          %
       intensity               #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
     45992-      1818           268          5728.16           6.73     100.00
      1814-       644           268          1081.63           4.62      96.64
       639-       333           268           462.48           2.95      44.03
       331-       204           268           262.99           2.03       7.84
       204-       129           268           161.02           1.44       1.49
       129-        79           268           103.56           1.00       0.00
        79-        36           268            55.15           0.59       0.00
        36-        -7           268            22.56           0.23       0.00
        -8-       -40           268           -24.62          -0.25       0.00
       -40-      -217           273           -79.04          -0.64       0.00
------------------------------------------------------------------------------------
     45992-      -217          2685           775.79           1.87      24.95
 
 
All reflections resolution statistics
 
                                             mean            mean          %
       resolution              #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
      6.29-      1.74           268          4256.02           4.97       73.51
      1.74-      1.39           268           948.55           3.06       47.76
      1.39-      1.21           268           827.68           2.43       37.31
      1.21-      1.10           268           796.34           2.45       35.07
      1.10-      1.02           268           325.96           1.50       20.52
      1.02-      0.96           268           211.57           1.25       13.81
      0.96-      0.91           268           131.47           0.93        8.21
      0.91-      0.87           268           132.49           0.98        8.96
      0.87-      0.84           268            71.57           0.53        1.49
      0.84-      0.80           273            69.46           0.57        3.30
------------------------------------------------------------------------------------
      6.29-      0.80          2685           775.79           1.87       24.95
 
 
All reflections cumulative resolution statistics
 
                                             mean            mean          %
       resolution              #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
      6.29-      1.74           268          4256.02           4.97       73.51
      6.29-      1.39           536          2602.29           4.02       60.63
      6.29-      1.21           804          2010.75           3.49       52.86
      6.29-      1.10          1072          1707.15           3.23       48.41
      6.29-      1.02          1340          1430.91           2.88       42.84
      6.29-      0.96          1608          1227.69           2.61       38.00
      6.29-      0.91          1876          1071.09           2.37       33.74
      6.29-      0.87          2144           953.76           2.20       30.64
      6.29-      0.84          2412           855.74           2.01       27.40
      6.29-      0.80          2685           775.79           1.87       24.95
------------------------------------------------------------------------------------
      6.29-      0.80          2685           775.79           1.87       24.95
 
SFAC ED is enabled (UCLA; C:\Xcalibur\CrysAlisPro171.44\help\SF_UCLA_ver1.txt)
Scale applied to data: s=1.000000 (maximum obs:45992.320,used system gain:1.0)!

Without outlier rejection...
Rint      0.156; Rsigma      0.251:  data 2685  -> merged 850
With outlier rejection (microED)...
Rint      0.152; Rsigma      0.251:  data 2677  -> merged 850
Rejected total: 8, method 'ADD' 8, method 'SUB' 0

Completeness
direct cell (a, b, c) = (6.569, 8.059, 18.795), (alpha, beta, gamma) = (90.000, 92.698, 90.000)
wavelength: 0.025100
dmin, dmax value (Ang): 0.800299, 6.287308


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

   range              data     theory  redun    '%'       total
  18.81 -    1.78       84      109     2.98    77.06      250
   1.76 -    1.40       88      109     3.11    80.73      274
   1.40 -    1.22       85      109     3.18    77.98      270
   1.22 -    1.10       85      109     3.26    77.98      277
   1.09 -    1.02       90      109     3.14    82.57      283
   1.02 -    0.96       86      109     3.06    78.90      263
   0.95 -    0.90       92      109     3.24    84.40      298
   0.90 -    0.86       85      109     3.07    77.98      261
   0.86 -    0.83       79      109     3.39    72.48      268
   0.83 -    0.80       77      114     3.05    67.54      235
 ---------------------------------------------------------------
  18.81 -    0.80      851     1095     3.15    77.72     2679
DELETE INFO: Deleting .hklgral file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7300\exp_7300.hklgral)
DELETE INFO: Deleting .p4pgral file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7300\exp_7300.p4pgral)
		******************************************************************
		* GRAL PLUGIN          	 started at Thu Sep 19 13:07:40 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: 

   6.559114   8.067137  18.805704  89.7550  92.6939  89.9685 

    2677 Reflections read from file exp_7300.hkl

    1181 Reflections used for space-group determination (up to diffraction limit of 1.06A); mean (I/sigma) =    7.38


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


N (total) =           0    613    584    611      0    904    787    779   1181


N (int>3sigma) =      0    293    339    310      0    471    411    414    622


Mean intensity =    0.0   18.3   18.2   14.8    0.0   17.1   14.8   17.1   16.5


Mean int/sigma =    0.0    7.4    8.3    6.8    0.0    7.5    7.2    7.6    7.4

Lattice type: I chosen          Volume:       993.96

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

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:       6.559    8.067   10.593  112.14  105.53   90.03 

Niggli form:     a.a =    43.022      b.b =    65.079      c.c =   112.201
                 b.c =   -32.200      a.c =   -18.598      a.b =    -0.029 

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

SEARCH FOR HIGHER METRIC SYMMETRY

------------------------------------------------------------------------------
Option: [41]  err=   0.340    MONOCLINIC I-lattice R(int) = 0.189 [   800] Vol =    994.0
Cell:    6.559   8.067  18.806   89.75   92.69   89.97    Volume:       993.96
Matrix: 1.0000  0.0000  0.0000  0.0000  1.0000  0.0000  0.0000  0.0000  1.0000
------------------------------------------------------------------------------
Option: [44]  err=   0.000     TRICLINIC P-lattice R(int) = 0.088 [   578] Vol =    497.0
Cell:    6.559   8.067  10.593  112.14  105.53   90.03    Volume:       496.98
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    613    584    611      0    904    787    779   1181


N (int>3sigma) =      0    293    339    310      0    471    411    414    622


Mean intensity =    0.0   18.3   18.2   14.8    0.0   17.1   14.8   17.1   16.5


Mean int/sigma =    0.0    7.4    8.3    6.8    0.0    7.5    7.2    7.6    7.4


Crystal system MONOCLINIC and Lattice type I selected

Mean |E*E-1| = 1.093 [expected .968 centrosym and .736 non-centrosym]

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


 N        27    76    24
 N I>3s   21     1    17
 <I>    32.9   0.2  83.4
 <I/s>  21.0   0.1  21.2


  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    0.217      428        6.559 8.067 18.806  89.75 92.69 89.97
           Cc (be=112)     9     A     N     ?     Y     Y     2374     341    0.217      428        20.206 8.067 6.559  89.97 111.61 89.78
           An (be=161)     9     A     N     ?     Y     Y     2374     341    0.217      428        18.806 8.067 20.206  89.78 161.08 90.24
          I2/a (be=93)    15     C     N     N     N     N    17248    2451    0.188      763        6.559 8.067 18.806  89.75 92.69 89.97
         C2/c (be=112)    15     C     N     N     N     N    17248    2451    0.188      763        20.206 8.067 6.559  89.97 111.61 89.78
         A2/n (be=161)    15     C     N     N     N     N    17248    2451    0.189      800        18.806 8.067 20.206  89.78 161.08 90.24

 I2/a		 2/m		 Monoclinic

  (1)  x, y, z                            (2) -x+1/2, y,-z 
  (3) -x,-y,-z                            (4)  x+1/2,-y, z 
   
Chemical formula: Al C H N O; Z=14.0 (Not implemented wavelength type, re-run Gral gui)
   
EXPORTING .INS FILE

TITL exp_7300 in I2/a 
REM I2/a (#15 in standard setting)
CELL 0.02510   6.559114   8.067137  18.805704  89.7550  92.6939  89.9685
ZERR   14.00   0.001619   0.002728   0.003578   0.0230   0.0177   0.0278
LATT  2
SYMM -x+1/2, y,-z 
REM SFAC C H N O Al
REM ED SFAC according to UCLA
SFAC C 0.600 40.938 0.136 0.374 0.547 3.278 1.225 13.013 0 0 0.000 0.00 0.00 1.000
SFAC H 0.129 37.737 0.036 0.553 0.127 3.772 0.236 13.518 0 0 0.000 0.00 0.00 1.000
SFAC N 0.482 31.526 0.135 0.324 0.519 2.607 1.075 10.017 0 0 0.000 0.00 0.00 1.000
SFAC O 0.392 25.675 0.144 0.306 0.511 2.272 0.937 8.270 0 0 0.000 0.00 0.00 1.000
SFAC AL 1.913 80.500 0.359 0.454 0.974 3.780 2.638 23.357 0 0 0.000 0.00 0.00 1.000
UNIT 14.00 14.00 14.00 14.00 14.00
REM  CrysAlisPro recorded range (K): Min=175.0; max=175.0; aver:175.0
TEMP -98
TREF
HKLF 4
END

Due to the lattice reduction and/or space group transformation(s) a new hkl and p4p file will be output!
The orignal files are backed up as *.p4pgral and *.hklgral!
Back-up copy of original file: D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7300\exp_7300.p4pgral!
Back-up copy of original file: D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7300\exp_7300.hklgral!


--------------------------------------------------------
 MTZ INFO:
cell: 6.5692 8.0595 18.7946 90.0000 92.6983 90.0000
gral flags: iistransformed=0; iislatticetypechanged=0; iislauechanged=0;
wavelength: 0.0251
number of refl: 2685,
number of exluded refl during loading tmp file: 0 and computing M\ISYM: 0
number of batches: 496
Resolution range: ( 6.279 - 0.800)
number of symmetry operations: 8
number of primitive operations: 4
space group: 15 I12/a1
lattice type: I, laue group: 2/m (b-unique)
point group name: PG2/m
symmetry 1  X,  Y,  Z

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

symmetry 3  -X,  -Y,  -Z

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

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

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

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

symmetry 8  X,  -Y+1/2,  Z+1/2

dd: 0.000
pixel limits on detector: 0.0 0.0   0.0 0.0 
SG is taken from GRAL
trans matrix is taken from GRAL
lattice and cell is taken from D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7300\exp_7300_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  
-----------------------------------------------------------------------------------------------------------------
     43509-     1805      274      274        85       3.2        5614.14       6.60    0.069    0.045    0.078
      1805-      566      286      284        85       3.3        1006.73       4.42    0.183    0.116    0.213
       566-      282      281      277        85       3.3         399.28       2.65    0.336    0.209    0.382
       282-      171      275      273        85       3.2         225.37       1.69    0.463    0.293    0.538
       171-      111      275      275        85       3.2         139.63       1.18    0.584    0.372    0.721
       111-       75      258      258        85       3.0          90.86       0.84    0.682    0.445    0.889
        75-       45      268      268        85       3.2          61.42       0.54    0.841    0.547    1.306
        45-       20      261      261        85       3.1          32.64       0.32    0.916    0.598    2.175
        20-      -15      275      275        85       3.2           3.50       0.06    0.984    0.650   18.232
       -15-     -139      232      232        85       2.7         -40.46      -0.33    0.708    0.498    0.000
-----------------------------------------------------------------------------------------------------------------
     43509-     -139     2685     2677       850       3.1         775.01       1.86    0.152    0.098    0.177
 

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 
--------------------------------------------------------------------------------------------------------------------------
  6.29- 1.76      255      252       84                3.0        4480.45      5.02     0.068    0.043    0.076    0.997
  1.76- 1.39      274      272       88                3.1         941.16      3.11     0.159    0.104    0.186    0.978
  1.39- 1.21      272      272       85                3.2         808.88      2.39     0.161    0.111    0.193    0.965
  1.21- 1.09      277      275       85                3.2         802.61      2.48     0.189    0.118    0.230    0.975
  1.09- 1.02      283      283       90                3.1         320.35      1.47     0.288    0.190    0.339    0.970
  1.02- 0.95      262      261       85                3.1         191.60      1.17     0.378    0.240    0.477    0.936
  0.95- 0.90      302      302       93                3.2         138.48      0.97     0.495    0.312    0.683    0.776
  0.90- 0.86      261      261       85                3.1         114.89      0.88     0.504    0.318    0.725    0.753
  0.86- 0.83      267      267       79                3.4          75.99      0.56     0.688    0.434    1.191    0.488
  0.83- 0.80      232      232       76                3.1          69.57      0.57     0.616    0.401    1.145    0.594
--------------------------------------------------------------------------------------------------------------------------
  6.29- 0.80     2685     2677      850                3.1         775.01      1.86     0.152    0.098    0.177    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 
--------------------------------------------------------------------------------------------------------------------------
  6.29- 1.76      252      109       84    77.1        3.0        4480.45      9.27     0.068    0.043    0.076    0.997
  1.76- 1.39      272      109       88    80.7        3.1         941.16      5.69     0.159    0.104    0.186    0.978
  1.39- 1.21      272      109       85    78.0        3.2         808.88      4.35     0.161    0.111    0.193    0.965
  1.21- 1.09      275      109       85    78.0        3.2         802.61      4.71     0.189    0.118    0.230    0.975
  1.09- 1.02      283      109       90    82.6        3.1         320.35      2.66     0.288    0.190    0.339    0.970
  1.02- 0.95      261      109       85    78.0        3.1         191.60      2.14     0.378    0.240    0.477    0.936
  0.95- 0.90      302      109       93    85.3        3.2         138.48      1.84     0.495    0.312    0.683    0.776
  0.90- 0.86      261      109       85    78.0        3.1         114.89      1.62     0.504    0.318    0.725    0.753
  0.86- 0.83      267      109       79    72.5        3.4          75.99      1.11     0.688    0.434    1.191    0.488
  0.83- 0.80      232      112       76    67.9        3.1          69.57      1.09     0.616    0.401    1.145    0.594
--------------------------------------------------------------------------------------------------------------------------
  6.29- 0.80     2677     1093      850    77.8        3.1         775.01      3.44     0.152    0.098    0.177    0.994
Reading tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7300\exp_7300_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:
      -0.000060    0.002798    0.000577   (  0.000001    0.000001    0.000000 )
       0.003779   -0.000180    0.000267   (  0.000001    0.000001    0.000000 )
       0.000624    0.001349   -0.001175   (  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:
      -0.000060    0.002798    0.000577   (  0.000001    0.000001    0.000000 )
       0.003779   -0.000180    0.000267   (  0.000001    0.000001    0.000000 )
       0.000624    0.001349   -0.001175   (  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:
       6.5591(16)  8.067(3)  18.806(4)       
      89.75(2)    92.694(18) 89.97(3)  
      V = 994.0(5) 
    unit cell:
       6.569(2)  8.059(8) 18.795(6)       
      90.0      92.70(3)  90.0      
      V = 994(1) 
Laue class: 2/m (b-unique) - Friedel mate is equivalent
Point group: 2/m (b-unique)
Lattice type: I-lattice (extinction condition applied)

***************************************************************************************
PROFFIT START OF CYCLE 2 - NEW SETTINGS DETECTED AFTER PREVIOUS GRAL RUN:
Formula 'Z' number changed from 1.00 to 14.00
***************************************************************************************

Run 1 Omega scan: (-63.000 - 62.000,500 frames, 0.250 sec, 0.250 deg) at th=0.000, ka=0.000,ph=0.000 (rot geo dd=647.000)
59 observations rejected with intensity <-3.0*sigma
PROFFIT INFO: signal sum: min=-76.0000 max=11659.0000
PROFFIT INFO: signal sum lp corr: min=-0.4128 max=57.0767
PROFFIT INFO: background sum: min=1.0000 max=1222.0000
PROFFIT INFO: background sum sig2: min=45.0000 max=1374.0000
PROFFIT INFO: num of signal pixels: min=45 max=406
PROFFIT INFO: Inet: min=-224.2533 max=57076.6758
PROFFIT INFO: sig(Inet): min=5.7528 max=593.1270
PROFFIT INFO: Inet/sig(Inet): min=-3.00 max=103.77
 
I/Sigma    <   0       1       2       3       4       8      16      32      64     128     max
N(Refl)     1094    2210    3168    3714    4024    4642    5094    5272    5342    5370    5370
Percent     20.4    41.2    59.0    69.2    74.9    86.4    94.9    98.2    99.5   100.0   100.0 
 
Overlap statistics (higher percentage means higher overlapping)
Percent    frequency    relative
  0- 10         2748    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         2748    100.00%
Overall                   0.00% overlapped pixels
 
All reflections intensity statistics
 
                                             mean            mean          %
       intensity               #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
     57077-      1877           268          6022.39          22.54     100.00
      1860-       665           268          1122.55           7.52     100.00
       664-       339           268           480.81           4.14      87.31
       338-       207           268           266.42           2.60      17.54
       207-       135           268           167.32           1.76       1.87
       134-        79           268           105.14           1.27       1.49
        79-        35           268            57.35           0.72       0.00
        35-        -7           268            22.17           0.30       0.00
        -8-       -41           268           -24.67          -0.37       0.00
       -41-      -224           273           -76.87          -1.21       0.00
------------------------------------------------------------------------------------
     57077-      -224          2685           812.60           3.92      30.76
 
 
All reflections resolution statistics
 
                                             mean            mean          %
       resolution              #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
      6.29-      1.74           268          4402.40          17.55       77.61
      1.74-      1.39           268          1014.14           5.58       54.85
      1.39-      1.21           268           895.17           4.42       46.27
      1.21-      1.10           268           839.25           4.22       44.03
      1.10-      1.02           268           337.63           2.15       26.87
      1.02-      0.96           268           221.65           1.68       21.27
      0.96-      0.91           268           137.48           1.18       14.93
      0.91-      0.87           268           141.51           1.24       12.31
      0.87-      0.84           268            72.58           0.59        4.85
      0.84-      0.80           273            77.91           0.63        5.13
------------------------------------------------------------------------------------
      6.29-      0.80          2685           812.60           3.92       30.76
 
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_7300\plots_red\exp_7300_absscale.dat
Started at Thu Sep 19 13:07:40 2024
Sorting 2685 observations
127 unique observations with >     7.00 F2/sig(F2)
2685 observations in 1 runs
Run #  start #  end #  total #
    1       2     498     497
Total number of frames 497
Maximum number of 127 frame scales suggested for reliable scaling
Glued frame scales: 4 frame = 1 scale
2685 observations in 1 runs
Run #  start #  end #  total #
    1       0     124     125
Total number of frames 125
404 observations >     7.00 F2/sig(F2)
404 observations in 1 runs
Run #  start #  end #  total #
    1       1     124     124
Total number of frames 124
Frame #23 of 124 skipped from refinement
Frame #73 of 124 skipped from refinement
Frame #88 of 124 skipped from refinement
Frame #104 of 124 skipped from refinement
Frame #108 of 124 skipped from refinement
Frame #119 of 124 skipped from refinement
6 frames need to be skipped from refinement, because of missing redundant and/or observable data
Removing 'redundancy=1' reflections
Average redundancy: 3.0 (Out of 404 removed 19 = 385, unique = 129)
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)
 
385 observations in 1 runs
Run #  start #  end #  total #
    1       1     124     124
Total number of frames 124
Frame #23 of 124 skipped from refinement
Frame #31 of 124 skipped from refinement
Frame #73 of 124 skipped from refinement
Frame #88 of 124 skipped from refinement
Frame #104 of 124 skipped from refinement
Frame #108 of 124 skipped from refinement
Frame #114 of 124 skipped from refinement
Frame #119 of 124 skipped from refinement
8 frames need to be skipped from refinement, because of missing redundant and/or observable data
129 unique data precomputed (should be 129)
129 unique data with 385 observations

Determining an optimal absorption correction model
Removing 'redundancy=1' reflections
Average redundancy: 3.0 (Out of 385 removed 0 = 385, unique = 129)
129 unique data precomputed (should be 129)
129 unique data with 385 observations
RMS deviation of equivalent data = 0.17164
Rint = 0.15706
0 observations identified as outliers and rejected
Too little observations for validation data set
 Test data:	Rint=   0.15706,  wR=   0.17852
Trying model 1 (ne=2, no=0)...
 Results:   Rint=   0.08797,  wR=   0.09560,  Acormin=0.665,  Acormax=1.084, Acor_av=0.848
 F test:    Probability=1.000, F=     3.126
Trying model 2 (ne=2, no=1)...
 Results:   Rint=   0.08781,  wR=   0.09552,  Acormin=0.659,  Acormax=1.083, Acor_av=0.848
 F test:    Probability=0.000, F=     0.991
Trying model 3 (ne=4, no=0)...
 Results:   Rint=   0.08212,  wR=   0.08474,  Acormin=0.562,  Acormax=1.169, Acor_av=0.871
 F test:    Probability=0.786, F=     1.106
Trying model 4 (ne=4, no=1)...
 Results:   Rint=   0.08055,  wR=   0.08398,  Acormin=0.575,  Acormax=1.264, Acor_av=0.874
 F test:    Probability=0.839, F=     1.136
Trying model 5 (ne=4, no=3)...
 Results:   Rint=   0.07929,  wR=   0.08322,  Acormin=0.563,  Acormax=1.286, Acor_av=0.877
 F test:    Probability=0.841, F=     1.138
Trying model 6 (ne=6, no=0)...
 SCALE3BLESSING ERROR: Matrix singular!
 F test:    Probability=0.000, F=     0.007
Trying model 7 (ne=6, no=1)...
 SCALE3BLESSING ERROR: Matrix singular!
 F test:    Probability=0.000, F=     0.007
Trying model 8 (ne=6, no=3)...
 SCALE3BLESSING ERROR: Matrix singular!
 F test:    Probability=0.000, F=     0.007
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=     0.007
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=2, no=0):
   Rint=   0.08797, Acormin=0.665, Acormax=1.084, Acor_av=0.848

Combined refinement in use
Rint:    0.22384
There are 116 active scales (one needs to be fixed)
Refinement control: frame scale #12 fixed
Refinement control: frame scale esd restraint = 0.20000
Absorption correction model - max even order: 2, max odd order: 0 (5 parameters)
Refinement control: 120 pars with 7260 matrix size
Enough LS memory for 16 threads!
Cycle 1
wR=   0.17164
Using Levenberg-Marquardt:    0.00010
New wR=   0.07757
There are 9 clusters with unrefined scales (size 1-1)
Rint for refined data:    0.15706 with corrections    0.07532
Rint for all data:        0.22384 with corrections    0.15539
0 observations identified as outliers and rejected
Cycle 2
wR=   0.07757
Using Levenberg-Marquardt:    0.00001
New wR=   0.07615
There are 9 clusters with unrefined scales (size 1-1)
Rint for refined data:    0.15706 with corrections    0.07332
Rint for all data:        0.22384 with corrections    0.15384
0 observations identified as outliers and rejected
Cycle 3
wR=   0.07615
Using Levenberg-Marquardt:    0.00000
New wR=   0.48956
Using Levenberg-Marquardt:    0.00001
New wR=   0.45201
Using Levenberg-Marquardt:    0.00010
New wR=   0.20522
Using Levenberg-Marquardt:    0.00100
New wR=   0.07809
Using Levenberg-Marquardt:    0.01000
New wR=   0.07669
Using Levenberg-Marquardt:    0.10000
New wR=   0.07643
Using Levenberg-Marquardt:    1.00000
New wR=   0.07620
There are 9 clusters with unrefined scales (size 1-1)
Rint for refined data:    0.15706 with corrections    0.07340
Rint for all data:        0.22384 with corrections    0.15392
Final wR=   0.07620
Final frame scales: Min=  0.8644 Max=  1.2302
Final absorption correction factors: Amin=  0.7115 Amax=  1.2620
PROFFIT INFO: Inet (after scale3 abspack): min=-217.4456 max=45992.3203
PROFFIT INFO: sig(Inet) (after scale3 abspack): min=5.4507 max=650.3114

******************************************************************************
*                 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_7300\exp_7300.tmp
Laue: 2, Friedel: 1
Min/max for: run:1/1 frame:3/499
2685 reflections read from tmp file
37 reflections are rejected (0 as outliers, 37 as groups of 1 refl)

Redundancy:             1      2      3      4+
Number of groups:       0    274     56    483

Initial Chi^2=   1.64944
Cycle 1, Chi^2=   0.96072
Current error model SIG(F2)^2 =   1.65*(I_RAW + I_BACK)+(0.12715*<F2>)^2
Cycle 2, Chi^2=   0.99917
Current error model SIG(F2)^2 =   1.58*(I_RAW + I_BACK)+(0.12660*<F2>)^2
Cycle 3, Chi^2=   0.99980
Current error model SIG(F2)^2 =   1.58*(I_RAW + I_BACK)+(0.12761*<F2>)^2
Cycle 4, Chi^2=   0.99991
Current error model SIG(F2)^2 =   1.57*(I_RAW + I_BACK)+(0.12817*<F2>)^2
Cycle 5, Chi^2=   0.99995
Current error model SIG(F2)^2 =   1.57*(I_RAW + I_BACK)+(0.12846*<F2>)^2
Final Chi^2=   0.99995
Final error model SIG(F2)^2 =   1.57*(I_RAW + I_BACK)+(0.12846*<F2>)^2
*************************************************
All reflections intensity statistics
 
                                             mean            mean          %
       intensity               #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
     45992-      1818           268          5728.16           6.73     100.00
      1814-       644           268          1081.63           4.62      96.64
       639-       333           268           462.48           2.95      44.03
       331-       204           268           262.99           2.03       7.84
       204-       129           268           161.02           1.44       1.49
       129-        79           268           103.56           1.00       0.00
        79-        36           268            55.15           0.59       0.00
        36-        -7           268            22.56           0.23       0.00
        -8-       -40           268           -24.62          -0.25       0.00
       -40-      -217           273           -79.04          -0.64       0.00
------------------------------------------------------------------------------------
     45992-      -217          2685           775.79           1.87      24.95
 
 
All reflections resolution statistics
 
                                             mean            mean          %
       resolution              #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
      6.29-      1.74           268          4256.02           4.97       73.51
      1.74-      1.39           268           948.55           3.06       47.76
      1.39-      1.21           268           827.68           2.43       37.31
      1.21-      1.10           268           796.34           2.45       35.07
      1.10-      1.02           268           325.96           1.50       20.52
      1.02-      0.96           268           211.57           1.25       13.81
      0.96-      0.91           268           131.47           0.93        8.21
      0.91-      0.87           268           132.49           0.98        8.96
      0.87-      0.84           268            71.57           0.53        1.49
      0.84-      0.80           273            69.46           0.57        3.30
------------------------------------------------------------------------------------
      6.29-      0.80          2685           775.79           1.87       24.95
 
 
All reflections cumulative resolution statistics
 
                                             mean            mean          %
       resolution              #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
      6.29-      1.74           268          4256.02           4.97       73.51
      6.29-      1.39           536          2602.29           4.02       60.63
      6.29-      1.21           804          2010.75           3.49       52.86
      6.29-      1.10          1072          1707.15           3.23       48.41
      6.29-      1.02          1340          1430.91           2.88       42.84
      6.29-      0.96          1608          1227.69           2.61       38.00
      6.29-      0.91          1876          1071.09           2.37       33.74
      6.29-      0.87          2144           953.76           2.20       30.64
      6.29-      0.84          2412           855.74           2.01       27.40
      6.29-      0.80          2685           775.79           1.87       24.95
------------------------------------------------------------------------------------
      6.29-      0.80          2685           775.79           1.87       24.95
 
SFAC ED is enabled (UCLA; C:\Xcalibur\CrysAlisPro171.44\help\SF_UCLA_ver1.txt)
Scale applied to data: s=1.000000 (maximum obs:45992.320,used system gain:1.0)!

Without outlier rejection...
Rint      0.156; Rsigma      0.251:  data 2685  -> merged 850
With outlier rejection (microED)...
Rint      0.152; Rsigma      0.251:  data 2677  -> merged 850
Rejected total: 8, method 'ADD' 8, method 'SUB' 0

Completeness
direct cell (a, b, c) = (6.569, 8.059, 18.795), (alpha, beta, gamma) = (90.000, 92.698, 90.000)
wavelength: 0.025100
dmin, dmax value (Ang): 0.800299, 6.287308


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

   range              data     theory  redun    '%'       total
  18.81 -    1.78       84      109     2.98    77.06      250
   1.76 -    1.40       88      109     3.11    80.73      274
   1.40 -    1.22       85      109     3.18    77.98      270
   1.22 -    1.10       85      109     3.26    77.98      277
   1.09 -    1.02       90      109     3.14    82.57      283
   1.02 -    0.96       86      109     3.06    78.90      263
   0.95 -    0.90       92      109     3.24    84.40      298
   0.90 -    0.86       85      109     3.07    77.98      261
   0.86 -    0.83       79      109     3.39    72.48      268
   0.83 -    0.80       77      114     3.05    67.54      235
 ---------------------------------------------------------------
  18.81 -    0.80      851     1095     3.15    77.72     2679
DELETE INFO: Deleting .hklgral file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7300\exp_7300.hklgral)
DELETE INFO: Deleting .p4pgral file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7300\exp_7300.p4pgral)
		******************************************************************
		* GRAL PLUGIN          	 started at Thu Sep 19 13:07:40 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: 

   6.559114   8.067137  18.805704  89.7550  92.6939  89.9685 

    2677 Reflections read from file exp_7300.hkl

    1181 Reflections used for space-group determination (up to diffraction limit of 1.06A); mean (I/sigma) =    7.38


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


N (total) =           0    613    584    611      0    904    787    779   1181


N (int>3sigma) =      0    293    339    310      0    471    411    414    622


Mean intensity =    0.0   18.3   18.2   14.8    0.0   17.1   14.8   17.1   16.5


Mean int/sigma =    0.0    7.4    8.3    6.8    0.0    7.5    7.2    7.6    7.4

Lattice type: I chosen          Volume:       993.96

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

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:       6.559    8.067   10.593  112.14  105.53   90.03 

Niggli form:     a.a =    43.022      b.b =    65.079      c.c =   112.201
                 b.c =   -32.200      a.c =   -18.598      a.b =    -0.029 

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

SEARCH FOR HIGHER METRIC SYMMETRY

------------------------------------------------------------------------------
Option: [41]  err=   0.340    MONOCLINIC I-lattice R(int) = 0.189 [   800] Vol =    994.0
Cell:    6.559   8.067  18.806   89.75   92.69   89.97    Volume:       993.96
Matrix: 1.0000  0.0000  0.0000  0.0000  1.0000  0.0000  0.0000  0.0000  1.0000
------------------------------------------------------------------------------
Option: [44]  err=   0.000     TRICLINIC P-lattice R(int) = 0.088 [   578] Vol =    497.0
Cell:    6.559   8.067  10.593  112.14  105.53   90.03    Volume:       496.98
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    613    584    611      0    904    787    779   1181


N (int>3sigma) =      0    293    339    310      0    471    411    414    622


Mean intensity =    0.0   18.3   18.2   14.8    0.0   17.1   14.8   17.1   16.5


Mean int/sigma =    0.0    7.4    8.3    6.8    0.0    7.5    7.2    7.6    7.4


Crystal system MONOCLINIC and Lattice type I selected

Mean |E*E-1| = 1.093 [expected .968 centrosym and .736 non-centrosym]

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


 N        27    76    24
 N I>3s   21     1    17
 <I>    32.9   0.2  83.4
 <I/s>  21.0   0.1  21.2


  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    0.217      428        6.559 8.067 18.806  89.75 92.69 89.97
           Cc (be=112)     9     A     N     ?     Y     Y     2374     341    0.217      428        20.206 8.067 6.559  89.97 111.61 89.78
           An (be=161)     9     A     N     ?     Y     Y     2374     341    0.217      428        18.806 8.067 20.206  89.78 161.08 90.24
          I2/a (be=93)    15     C     N     N     N     N    17248    2451    0.188      763        6.559 8.067 18.806  89.75 92.69 89.97
         C2/c (be=112)    15     C     N     N     N     N    17248    2451    0.188      763        20.206 8.067 6.559  89.97 111.61 89.78
         A2/n (be=161)    15     C     N     N     N     N    17248    2451    0.189      800        18.806 8.067 20.206  89.78 161.08 90.24

 I2/a		 2/m		 Monoclinic

  (1)  x, y, z                            (2) -x+1/2, y,-z 
  (3) -x,-y,-z                            (4)  x+1/2,-y, z 
   
Chemical formula: Al C H N O; Z=14.0 (Not implemented wavelength type, re-run Gral gui)
   
EXPORTING .INS FILE

TITL exp_7300 in I2/a 
REM I2/a (#15 in standard setting)
CELL 0.02510   6.559114   8.067137  18.805704  89.7550  92.6939  89.9685
ZERR   14.00   0.001619   0.002728   0.003578   0.0230   0.0177   0.0278
LATT  2
SYMM -x+1/2, y,-z 
REM SFAC C H N O Al
REM ED SFAC according to UCLA
SFAC C 0.600 40.938 0.136 0.374 0.547 3.278 1.225 13.013 0 0 0.000 0.00 0.00 1.000
SFAC H 0.129 37.737 0.036 0.553 0.127 3.772 0.236 13.518 0 0 0.000 0.00 0.00 1.000
SFAC N 0.482 31.526 0.135 0.324 0.519 2.607 1.075 10.017 0 0 0.000 0.00 0.00 1.000
SFAC O 0.392 25.675 0.144 0.306 0.511 2.272 0.937 8.270 0 0 0.000 0.00 0.00 1.000
SFAC AL 1.913 80.500 0.359 0.454 0.974 3.780 2.638 23.357 0 0 0.000 0.00 0.00 1.000
UNIT 14.00 14.00 14.00 14.00 14.00
REM  CrysAlisPro recorded range (K): Min=175.0; max=175.0; aver:175.0
TEMP -98
TREF
HKLF 4
END

Due to the lattice reduction and/or space group transformation(s) a new hkl and p4p file will be output!
The orignal files are backed up as *.p4pgral and *.hklgral!
Back-up copy of original file: D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7300\exp_7300.p4pgral!
Back-up copy of original file: D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7300\exp_7300.hklgral!


--------------------------------------------------------
 MTZ INFO:
cell: 6.5692 8.0595 18.7946 90.0000 92.6983 90.0000
gral flags: iistransformed=0; iislatticetypechanged=0; iislauechanged=1;
wavelength: 0.0251
number of refl: 2685,
number of exluded refl during loading tmp file: 0 and computing M\ISYM: 0
number of batches: 496
Resolution range: ( 6.279 - 0.800)
number of symmetry operations: 8
number of primitive operations: 4
space group: 15 I12/a1
lattice type: I, laue group: 2/m (b-unique)
point group name: PG2/m
symmetry 1  X,  Y,  Z

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

symmetry 3  -X,  -Y,  -Z

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

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

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

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

symmetry 8  X,  -Y+1/2,  Z+1/2

dd: 0.000
pixel limits on detector: 0.0 0.0   0.0 0.0 
SG is taken from GRAL
trans matrix is taken from GRAL
lattice and cell is taken from D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7300\exp_7300_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  
-----------------------------------------------------------------------------------------------------------------
     43509-     1805      274      274        85       3.2        5614.14       6.60    0.069    0.045    0.078
      1805-      566      286      284        85       3.3        1006.73       4.42    0.183    0.116    0.213
       566-      282      281      277        85       3.3         399.28       2.65    0.336    0.209    0.382
       282-      171      275      273        85       3.2         225.37       1.69    0.463    0.293    0.538
       171-      111      275      275        85       3.2         139.63       1.18    0.584    0.372    0.721
       111-       75      258      258        85       3.0          90.86       0.84    0.682    0.445    0.889
        75-       45      268      268        85       3.2          61.42       0.54    0.841    0.547    1.306
        45-       20      261      261        85       3.1          32.64       0.32    0.916    0.598    2.175
        20-      -15      275      275        85       3.2           3.50       0.06    0.984    0.650   18.232
       -15-     -139      232      232        85       2.7         -40.46      -0.33    0.708    0.498    0.000
-----------------------------------------------------------------------------------------------------------------
     43509-     -139     2685     2677       850       3.1         775.01       1.86    0.152    0.098    0.177
 

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 
--------------------------------------------------------------------------------------------------------------------------
  6.29- 1.76      255      252       84                3.0        4480.45      5.02     0.068    0.043    0.076    0.997
  1.76- 1.39      274      272       88                3.1         941.16      3.11     0.159    0.104    0.186    0.978
  1.39- 1.21      272      272       85                3.2         808.88      2.39     0.161    0.111    0.193    0.965
  1.21- 1.09      277      275       85                3.2         802.61      2.48     0.189    0.118    0.230    0.975
  1.09- 1.02      283      283       90                3.1         320.35      1.47     0.288    0.190    0.339    0.970
  1.02- 0.95      262      261       85                3.1         191.60      1.17     0.378    0.240    0.477    0.936
  0.95- 0.90      302      302       93                3.2         138.48      0.97     0.495    0.312    0.683    0.776
  0.90- 0.86      261      261       85                3.1         114.89      0.88     0.504    0.318    0.725    0.753
  0.86- 0.83      267      267       79                3.4          75.99      0.56     0.688    0.434    1.191    0.488
  0.83- 0.80      232      232       76                3.1          69.57      0.57     0.616    0.401    1.145    0.594
--------------------------------------------------------------------------------------------------------------------------
  6.29- 0.80     2685     2677      850                3.1         775.01      1.86     0.152    0.098    0.177    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 
--------------------------------------------------------------------------------------------------------------------------
  6.29- 1.76      252      109       84    77.1        3.0        4480.45      9.27     0.068    0.043    0.076    0.997
  1.76- 1.39      272      109       88    80.7        3.1         941.16      5.69     0.159    0.104    0.186    0.978
  1.39- 1.21      272      109       85    78.0        3.2         808.88      4.35     0.161    0.111    0.193    0.965
  1.21- 1.09      275      109       85    78.0        3.2         802.61      4.71     0.189    0.118    0.230    0.975
  1.09- 1.02      283      109       90    82.6        3.1         320.35      2.66     0.288    0.190    0.339    0.970
  1.02- 0.95      261      109       85    78.0        3.1         191.60      2.14     0.378    0.240    0.477    0.936
  0.95- 0.90      302      109       93    85.3        3.2         138.48      1.84     0.495    0.312    0.683    0.776
  0.90- 0.86      261      109       85    78.0        3.1         114.89      1.62     0.504    0.318    0.725    0.753
  0.86- 0.83      267      109       79    72.5        3.4          75.99      1.11     0.688    0.434    1.191    0.488
  0.83- 0.80      232      112       76    67.9        3.1          69.57      1.09     0.616    0.401    1.145    0.594
--------------------------------------------------------------------------------------------------------------------------
  6.29- 0.80     2677     1093      850    77.8        3.1         775.01      3.44     0.152    0.098    0.177    0.994
Reduction sum: file:///D:/Khai/Delft/SAN14-2/MIL-53-5NH295CH3/exp_7300/exp_7300_red.sum
CIF OUTPUT FOR KINEMATICAL REFINEMENT: 2677 reflections on 500 frames saved into D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7300\exp_7300.cif_pets
CIF OUTPUT FOR DYNAMIC REFINEMENT: 5545 reflections on 40 virtual frames (width 20, step 12) saved into D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7300\exp_7300_dyn.cif_pets
CIF OUTPUT FOR DYNAMIC REFINEMENT: 4545 reflections on 40 batch frames (width 5.00, step 3.00) saved into D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7300\exp_7300_dyn.cif_cap
AUTOCHEM INFO: Data set successfully validated for the use with AutoChem 6 (Thu Sep 19 13:07:41 2024)
AUTOCHEM INFO: HKL file successfully validated for the use with AutoChem 6
AUTOCHEM INFO: HKL file successfully validated for the use with AutoChem 6, ED extension
AUTOCHEM INFO:  _dyn.cif_cap file successfully validated for the use with AutoChem 6, ED extension
Reading tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7300\exp_7300_proffitpeak"
Data reduction ended at Thu Sep 19 13:07:42 2024
WD P/CAL INFO: D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7300\exp_7300_cracker.par written
 
Instrument model: dd: 647.00, x0: 390.01, y0: 143.47, 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_7300\exp_7300.CAP_shape' to 'D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7300\bup\exp_7300_Thu-Sep-19-13-07-52-2024.CAP_shape')
