data_TiPO-Sal
_audit_creation_date              2024-09-05
_audit_creation_method            'Materials Studio'
_symmetry_space_group_name_H-M    'P1'
_symmetry_Int_Tables_number       1
_symmetry_cell_setting            triclinic
loop_
_symmetry_equiv_pos_as_xyz
  x,y,z
_cell_length_a                    15.2200
_cell_length_b                    8.9120
_cell_length_c                    9.7620
_cell_angle_alpha                 110.2900
_cell_angle_beta                  98.2100
_cell_angle_gamma                 90.2700
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
Ti1    Ti   -0.73248   0.72187   0.62527   0.01862  Uiso   1.00
Ti2    Ti   -0.65412   1.16544   0.24447   0.01862  Uiso   1.00
P3     P    -0.63426   0.87408  -0.05074   0.01862  Uiso   1.00
P4     P    -0.66867   0.91309   0.42898   0.01862  Uiso   1.00
O5     O    -0.75867   0.86406   0.50489   0.01862  Uiso   1.00
O6     O    -0.65507   0.89638   0.77695   0.01862  Uiso   1.00
O7     O    -0.81487   0.55809   0.47108   0.01862  Uiso   1.00
O8     O    -0.64017   0.73623   0.30233   0.01862  Uiso   1.00
O9     O    -0.70561   1.02030   0.03745   0.01862  Uiso   1.00
O10    O    -0.71979   1.02936   0.32993   0.01862  Uiso   1.00
Ti11   Ti   -0.46772  -0.00947   0.50998   0.01862  Uiso   1.00
Ti12   Ti   -0.39351   0.33065   0.11839   0.01862  Uiso   1.00
P13    P    -0.38433   0.24961  -0.20886   0.01862  Uiso   1.00
P14    P    -0.43840   0.11394   0.27065   0.01862  Uiso   1.00
O15    O    -0.46931   0.17393   0.43957   0.01862  Uiso   1.00
O16    O    -0.54566   0.02644   0.25048   0.01862  Uiso   1.00
O17    O    -0.36845   0.05308   0.67784   0.01862  Uiso   1.00
O18    O    -0.46801  -0.23333   0.36171   0.01862  Uiso   1.00
O19    O    -0.35453   0.15581   0.42393   0.01862  Uiso   1.00
O20    O    -0.45967   0.23895  -0.09100   0.01862  Uiso   1.00
O21    O    -0.46232   0.29239   0.25682   0.01862  Uiso   1.00
P22    P    -0.79555   1.35691   0.43819   0.00000  Uiso   1.00
O23    O    -0.76459   1.28780   0.25768   0.00000  Uiso   1.00
O24    O    -0.54038   0.99871  -0.01390   0.00000  Uiso   1.00
P25    P    -0.37824   0.64875   0.38595   0.00000  Uiso   1.00
O26    O    -0.35825   0.56311   0.20159   0.00000  Uiso   1.00
O27    O    -0.28500   1.32784  -0.09412   0.00000  Uiso   1.00
O28    O    -0.41110   0.37961  -0.30859   0.00000  Uiso   1.00
O29    O    -0.72513   1.30284   0.57238   0.00000  Uiso   1.00
O30    O    -0.90005   1.26996   0.42115   0.00000  Uiso   1.00
O31    O    -0.41205   0.50681   0.46323   0.00000  Uiso   1.00
O32    O    -0.28826   0.77595   0.49341   0.00000  Uiso   1.00
Ti33   Ti    0.67993   0.38991   0.55861   0.00000  Uiso   1.00
Ti34   Ti   -0.75908   0.34189   0.77330   0.00000  Uiso   1.00
O35    O    -0.70616   0.17501   0.84239   0.00000  Uiso   1.00
P36    P    -0.62061   0.30333   0.97000   0.00000  Uiso   1.00
O37    O    -0.60544   0.32669   1.16062   0.00000  Uiso   1.00
C38    C    -0.15678  -0.02017   0.29989   0.00000  Uiso   1.00
C39    C    -0.09170  -0.00987   0.42001   0.00000  Uiso   1.00
C40    C    -0.05948   0.14105   0.52136   0.00000  Uiso   1.00
C41    C    -0.09789   0.27970   0.51074   0.00000  Uiso   1.00
C42    C    -0.17223   0.26788   0.40387   0.00000  Uiso   1.00
C43    C    -0.19567   0.11868   0.28883   0.00000  Uiso   1.00
C44    C    -0.25924   0.11026   0.15782   0.00000  Uiso   1.00
O45    O    -0.29624  -0.01615   0.07292   0.00000  Uiso   1.00
O46    O    -0.27162   0.24924   0.12718   0.00000  Uiso   1.00
O47    O    -0.22944   0.39591   0.42539   0.00000  Uiso   1.00
N48    N    -0.05761  -0.15237   0.43797   0.00000  Uiso   1.00
H49    H    -0.17750  -0.13626   0.21627   0.00000  Uiso   1.00
H50    H    -0.00701   0.15052   0.61171   0.00000  Uiso   1.00
H51    H    -0.07638   0.39430   0.59572   0.00000  Uiso   1.00
H52    H    -0.08000  -0.26533   0.36134   0.00000  Uiso   1.00
H53    H    -0.00967  -0.14593   0.52809   0.00000  Uiso   1.00
C54    C     0.09810   0.80330   1.00537   0.00000  Uiso   1.00
C55    C     0.09061   0.79201   1.14239   0.00000  Uiso   1.00
C56    C     0.09260   0.64319   1.16050   0.00000  Uiso   1.00
C57    C     0.09945   0.50482   1.04018   0.00000  Uiso   1.00
C58    C     0.10444   0.51469   0.90158   0.00000  Uiso   1.00
C59    C     0.10490   0.66560   0.88399   0.00000  Uiso   1.00
C60    C     0.10917   0.68259   0.74052   0.00000  Uiso   1.00
O61    O     0.16404   0.80441   0.73130   0.00000  Uiso   1.00
O62    O     0.06130   0.59501   0.63072   0.00000  Uiso   1.00
O63    O     0.11321   0.37472   0.78512   0.00000  Uiso   1.00
N64    N     0.07662   0.93199   1.26094   0.00000  Uiso   1.00
H65    H     0.09647   0.91954   0.99287   0.00000  Uiso   1.00
H66    H     0.08609   0.63425   1.26631   0.00000  Uiso   1.00
H67    H     0.10035   0.38952   1.05427   0.00000  Uiso   1.00
H68    H     0.04575   1.02530   1.23579   0.00000  Uiso   1.00
H69    H     0.09018   0.93744   1.37040   0.00000  Uiso   1.00
O70    O     0.41526   1.00896   1.57876   0.00000  Uiso   1.00
O71    O     0.32321   0.46975   0.95589   0.00000  Uiso   1.00
O72    O     0.39692   0.31926   0.43990   0.00000  Uiso   1.00
O73    O     0.29142   1.58353   0.74170   0.00000  Uiso   1.00
O74    O     0.36938   1.63638   0.52413   0.00000  Uiso   1.00
O75    O     0.72138   1.60681   0.69689   0.00000  Uiso   1.00
O76    O     0.76938   1.29574   0.66640   0.00000  Uiso   1.00
H77    H    -0.49550   0.92807  -0.06317   0.00000  Uiso   1.00
H78    H     0.40604   0.26096   0.50962   0.00000  Uiso   1.00
H79    H     0.35498   1.55987   0.74117   0.00000  Uiso   1.00
H80    H     0.42359   1.68502   0.59594   0.00000  Uiso   1.00
H81    H     0.78328   1.62327   0.68233   0.00000  Uiso   1.00
H82    H     0.80812   1.38623   0.73910   0.00000  Uiso   1.00
O83    O     1.47471   1.33627   0.89609   0.00000  Uiso   1.00
H84    H     1.47747   1.21090   0.83849   0.00000  Uiso   1.00
H85    H     0.76442   0.72273   0.45418   0.00000  Uiso   1.00
H86    H     0.06084   0.31610   0.35763   0.00000  Uiso   1.00
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_ccdc_geom_bond_type
Ti1    O5      2.012   .     S
Ti1    O6      1.972   .     S
Ti1    O7      1.972   .     S
Ti1    O61     2.010   1_455 S
Ti1    O73     1.950   1_445 S
Ti1    O74     1.971   1_445 S
Ti2    O9      2.024   .     S
Ti2    O10     2.023   .     S
Ti2    O23     2.003   .     S
Ti2    O16     2.075   1_565 S
Ti2    O37     2.065   1_564 S
Ti2    O72     1.969   1_465 S
P3     O9      1.767   .     S
P3     O24     1.722   .     S
P3     O6      1.746   1_554 S
P4     O5      1.768   .     S
P4     O8      1.735   .     S
P4     O10     1.761   .     S
P4     O70     1.758   1_454 S
O6     P3      1.746   1_556 S
O7     P22     1.743   1_545 S
Ti11   O15     1.980   .     S
Ti11   O17     1.983   .     S
Ti11   O18     2.018   .     S
Ti11   O70     1.979   1_444 S
Ti12   O20     2.026   .     S
Ti12   O21     1.939   .     S
Ti12   O26     1.984   .     S
Ti12   O46     1.996   .     S
P13    O20     1.760   .     S
P13    O28     1.769   .     S
P13    O17     1.757   1_554 S
P13    O27     1.729   1_545 S
P14    O15     1.685   .     S
P14    O16     1.761   .     S
P14    O19     1.752   .     S
P14    O21     1.679   .     S
O16    Ti2     2.075   1_545 S
O17    P13     1.757   1_556 S
O18    P25     1.767   1_545 S
O19    Ti33    2.061   1_455 S
O20    O83     1.347   1_344 S
O20    H84     1.069   1_344 S
P22    O23     1.787   .     S
P22    O29     1.772   .     S
P22    O30     1.727   .     S
P22    O7      1.743   1_565 S
O24    H77     0.991   .     S
P25    O26     1.766   .     S
P25    O31     1.789   .     S
P25    O32     1.735   .     S
P25    O18     1.767   1_565 S
O27    P13     1.729   1_565 S
O28    Ti33    2.050   1_454 S
O29    Ti34    2.013   1_565 S
O30    H86     0.991   1_465 S
O31    Ti33    2.056   1_455 S
O32    H85     0.990   1_455 S
Ti33   O31     2.056   1_655 S
Ti33   O19     2.061   1_655 S
Ti33   O28     2.050   1_656 S
Ti33   O47     2.039   1_655 S
Ti33   O75     1.973   1_545 S
Ti33   O76     1.970   1_545 S
Ti34   O35     1.967   .     S
Ti34   O29     2.013   1_545 S
Ti34   O63     1.981   1_455 S
Ti34   O71     1.996   1_455 S
O35    P36     1.758   .     S
P36    O37     1.780   .     S
P36    O71     1.752   1_455 S
P36    O83     1.776   1_345 S
O37    Ti2     2.065   1_546 S
C38    C39     1.399   .     D
C38    C43     1.405   .     S
C38    H49     1.083   .     S
C39    C40     1.400   .     S
C39    N48     1.431   .     S
C40    C41     1.399   .     D
C40    H50     1.081   .     S
C41    C42     1.402   .     S
C41    H51     1.082   .     S
C42    C43     1.415   .     D
C42    O47     1.414   .     S
C43    C44     1.469   .     S
C44    O45     1.219   .     D
C44    O46     1.379   .     S
O47    Ti33    2.039   1_455 S
N48    H52     1.044   .     S
N48    H53     1.044   .     S
C54    C55     1.396   .     D
C54    C59     1.396   .     S
C54    H65     1.084   .     S
C55    C56     1.397   .     S
C55    N64     1.419   .     S
C56    C57     1.394   .     D
C56    H66     1.081   .     S
C57    C58     1.399   .     S
C57    H67     1.083   .     S
C58    C59     1.414   .     D
C58    O63     1.388   .     S
C59    C60     1.470   .     S
C60    O61     1.402   .     S
C60    O62     1.217   .     D
O61    Ti1     2.010   1_655 S
O63    Ti34    1.981   1_655 S
N64    H68     1.042   .     S
N64    H69     1.043   .     S
O70    Ti11    1.979   1_666 S
O70    P4      1.758   1_656 S
O71    Ti34    1.996   1_655 S
O71    P36     1.752   1_655 S
O72    H78     0.986   .     S
O72    Ti2     1.969   1_645 S
O73    H79     0.991   .     S
O73    Ti1     1.950   1_665 S
O74    H80     0.990   .     S
O74    Ti1     1.971   1_665 S
O75    H81     0.990   .     S
O75    Ti33    1.973   1_565 S
O76    H82     0.990   .     S
O76    Ti33    1.970   1_565 S
O83    H84     1.067   .     S
O83    P36     1.776   1_765 S
O83    O20     1.347   1_766 S
H84    O20     1.069   1_766 S
H85    O32     0.990   1_655 S
H86    O30     0.991   1_645 S
