data_CuMOF-P31\(2)\Con\H\(2)
_audit_creation_date              2022-02-04
_audit_creation_method            'Materials Studio'
_symmetry_space_group_name_H-M    'P31'
_symmetry_Int_Tables_number       144
_symmetry_cell_setting            trigonal
loop_
_symmetry_equiv_pos_as_xyz
  x,y,z
  -y,x-y,z+1/3
  -x+y,-x,z+2/3
_cell_length_a                    14.5708
_cell_length_b                    14.5708
_cell_length_c                    9.8014
_cell_angle_alpha                 90.0000
_cell_angle_beta                  90.0000
_cell_angle_gamma                 120.0000
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
C1     C     0.39186   1.04661   0.24617   0.00000  Uiso   1.00
C2     C     0.31587   0.94899   0.31089   0.00000  Uiso   1.00
C3     C     0.49676   1.06320   0.21584   0.00000  Uiso   1.00
C4     C     0.52408   0.98712   0.26142   0.00000  Uiso   1.00
C5     C     0.43985   0.88071   0.28639   0.00000  Uiso   1.00
C6     C     0.33532   0.86106   0.31347   0.00000  Uiso   1.00
C7     C     0.06269   0.38525   0.24507   0.00000  Uiso   1.00
C8     C     0.97543   0.28043   0.22642   0.00000  Uiso   1.00
C9     C     0.15487   0.39777   0.30944   0.00000  Uiso   1.00
C10    C     0.17130   0.30743   0.31328   0.00000  Uiso   1.00
C11    C     0.10133   1.21407   0.23508   0.00000  Uiso   1.00
C12    C     0.99835   1.19877   0.19641   0.00000  Uiso   1.00
C13    C     0.57087   1.15250   0.12313   0.00000  Uiso   1.00
O14    O     0.66642   1.17678   0.09131   0.00000  Uiso   1.00
Cu15   Cu    0.74782   1.13052   0.18247   0.00000  Uiso   1.00
O16    O     0.63215   1.01455   0.28407   0.00000  Uiso   1.00
O17    O     0.87009   0.25882   0.25210   0.00000  Uiso   1.00
O18    O     0.82288   1.07577   0.09159   0.00000  Uiso   1.00
C19    C     0.92139   1.10472   0.11235   0.00000  Uiso   1.00
C20    C     0.25957   0.31426   0.40014   0.00000  Uiso   1.00
C21    C     0.21621   0.93338   0.37858   0.00000  Uiso   1.00
O22    O     0.18461   1.00119   0.38460   0.00000  Uiso   1.00
O23    O     0.36551   1.12604   0.20904   0.00000  Uiso   1.00
O24    O     0.29085   0.24602   0.40460   0.00000  Uiso   1.00
O25    O     0.13096   1.13766   0.19533   0.00000  Uiso   1.00
Cu26   Cu    0.24389   1.12854   0.29334   0.00000  Uiso   1.00
Cu27   Cu    0.25308   0.62897   0.28177   0.00000  Uiso   1.00
C28    C     1.06817   0.47191   0.15683   0.00000  Uiso   1.00
C29    C     0.46419   0.79326   0.26657   0.00000  Uiso   1.00
O30    O     0.39584   0.69550   0.24293   0.00000  Uiso   1.00
O31    O     0.25001   0.75653   0.34371   0.00000  Uiso   1.00
O32    O     0.14706   0.56727   0.15111   0.00000  Uiso   1.00
O33    O     0.22630   0.49685   0.37309   0.00000  Uiso   1.00
H34    H     0.54066   1.19860   0.07503   0.00000  Uiso   1.00
H35    H     0.95170   1.05906   0.06242   0.00000  Uiso   1.00
H36    H     0.29876   0.38117   0.46826   0.00000  Uiso   1.00
H37    H     0.16773   0.85938   0.43159   0.00000  Uiso   1.00
H38    H     1.00384   0.45079   0.08562   0.00000  Uiso   1.00
H39    H     0.54682   0.81529   0.25970   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
C1     C2      1.441   .     A
C1     C3      1.454   .     A
C1     O23     1.437   .     S
C2     C6      1.444   .     A
C2     C21     1.507   .     S
C3     C4      1.424   .     A
C3     C13     1.510   .     S
C4     C5      1.438   .     A
C4     O16     1.435   .     S
C5     C6      1.427   .     A
C5     C29     1.496   .     S
C6     O31     1.435   .     S
C7     C8      1.429   1_455 A
C7     C9      1.411   .     A
C7     C28     1.499   1_455 S
C8     C7      1.429   1_655 A
C8     C12     1.418   1_545 A
C8     O17     1.426   .     S
C9     C10     1.451   .     A
C9     O33     1.433   .     S
C10    C11     1.446   1_545 A
C10    C20     1.504   .     S
C11    C10     1.446   1_565 A
C11    C12     1.453   1_455 A
C11    O25     1.435   .     S
C12    C11     1.453   1_655 A
C12    C8      1.418   1_565 A
C12    C19     1.509   .     S
C13    O14     1.292   .     A
C13    H34     1.078   .     S
O14    Cu15    1.860   .     S
Cu15   O16     1.959   .     S
Cu15   O17     1.950   1_565 S
Cu15   O18     1.870   .     S
O17    Cu15    1.950   1_545 S
O18    C19     1.294   .     A
C19    H35     1.082   .     S
C20    O24     1.285   .     A
C20    H36     1.080   .     S
C21    O22     1.283   .     A
C21    H37     1.082   .     S
O22    Cu26    1.840   .     S
O23    Cu26    1.972   .     S
O24    Cu26    1.848   1_545 S
O25    Cu26    1.966   .     S
Cu26   O24     1.848   1_565 S
Cu27   O30     1.843   .     S
Cu27   O31     1.977   .     S
Cu27   O33     1.977   .     S
Cu27   O32     1.856   .     S
C28    C7      1.499   1_655 S
C28    O32     1.288   1_655 A
C28    H38     1.083   .     S
C29    O30     1.287   .     A
C29    H39     1.082   .     S
O32    C28     1.288   1_455 A
