data_CuMOF-P31\(2)\Con\H
_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     0.33510   0.82374   0.27296   0.00000  Uiso   1.00
C2     C     0.25096   0.71839   0.27161   0.00000  Uiso   1.00
C3     C     0.44202   0.84410   0.27455   0.00000  Uiso   1.00
C4     C     0.46322   0.75988   0.27415   0.00000  Uiso   1.00
C5     C     0.37669   0.65299   0.27259   0.00000  Uiso   1.00
C6     C     0.27135   0.63192   0.27083   0.00000  Uiso   1.00
C7     C     0.00234   0.15716   0.22556   0.00000  Uiso   1.00
C8     C     0.91572   0.05023   0.22630   0.00000  Uiso   1.00
C9     C     0.10769   0.17829   0.22781   0.00000  Uiso   1.00
C10    C     0.12803   0.09183   0.22935   0.00000  Uiso   1.00
C11    C     0.04382   0.98646   0.22958   0.00000  Uiso   1.00
C12    C     0.93688   0.96601   0.22798   0.00000  Uiso   1.00
C13    C     0.53040   0.95356   0.29276   0.00000  Uiso   1.00
O14    O     0.62848   0.98060   0.28977   0.00000  Uiso   1.00
Cu15   Cu    0.68943   0.90500   0.25083   0.00000  Uiso   1.00
O16    O     0.56802   0.77877   0.29101   0.00000  Uiso   1.00
O17    O     0.81080   0.03120   0.21015   0.00000  Uiso   1.00
O18    O     0.75045   0.82939   0.21255   0.00000  Uiso   1.00
C19    C     0.84850   0.85634   0.21118   0.00000  Uiso   1.00
C20    C     0.23781   0.11320   0.21480   0.00000  Uiso   1.00
C21    C     0.14119   0.69688   0.28750   0.00000  Uiso   1.00
O22    O     0.11407   0.76780   0.28670   0.00000  Uiso   1.00
O23    O     0.31615   0.90967   0.28863   0.00000  Uiso   1.00
O24    O     0.26489   0.04226   0.21763   0.00000  Uiso   1.00
O25    O     0.06266   0.90029   0.21646   0.00000  Uiso   1.00
Cu26   Cu    0.18945   0.90503   0.25229   0.00000  Uiso   1.00
Cu27   Cu    0.18949   0.40501   0.24764   0.00000  Uiso   1.00
C28    C     0.98153   0.24565   0.20696   0.00000  Uiso   1.00
C29    C     0.39757   0.56434   0.28862   0.00000  Uiso   1.00
O30    O     0.32632   0.46634   0.28543   0.00000  Uiso   1.00
O31    O     0.18489   0.52702   0.28324   0.00000  Uiso   1.00
O32    O     0.05273   0.34368   0.20945   0.00000  Uiso   1.00
O33    O     0.19396   0.28294   0.21205   0.00000  Uiso   1.00
H34    H     0.51203   1.01567   0.31236   0.00000  Uiso   1.00
H35    H     0.86690   0.79401   0.19373   0.00000  Uiso   1.00
H36    H     0.30032   0.19394   0.19780   0.00000  Uiso   1.00
H37    H     0.07877   0.61600   0.30384   0.00000  Uiso   1.00
H38    H     0.90106   0.22739   0.18752   0.00000  Uiso   1.00
H39    H     0.47810   0.58241   0.30700   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      1.406   .     A
C1     C3      1.433   .     A
C1     O23     1.419   .     S
C2     C6      1.432   .     A
C2     C21     1.476   .     S
C3     C4      1.407   .     A
C3     C13     1.477   .     S
C4     C5      1.432   .     A
C4     O16     1.419   .     S
C5     C6      1.407   .     A
C5     C29     1.476   .     S
C6     O31     1.419   .     S
C7     C8      1.433   1_455 A
C7     C9      1.407   .     A
C7     C28     1.476   1_455 S
C8     C7      1.433   1_655 A
C8     C12     1.407   1_545 A
C8     O17     1.420   .     S
C9     C10     1.431   .     A
C9     O33     1.419   .     S
C10    C11     1.407   1_545 A
C10    C20     1.476   .     S
C11    C10     1.407   1_565 A
C11    C12     1.433   1_455 A
C11    O25     1.419   .     S
C12    C11     1.433   1_655 A
C12    C8      1.407   1_565 A
C12    C19     1.477   .     S
C13    O14     1.279   .     A
C13    H34     1.082   .     S
O14    Cu15    1.768   .     S
Cu15   O16     1.848   .     S
Cu15   O17     1.848   1_565 S
Cu15   O18     1.768   .     S
O17    Cu15    1.848   1_545 S
O18    C19     1.278   .     A
C19    H35     1.081   .     S
C20    O24     1.278   .     A
C20    H36     1.082   .     S
C21    O22     1.278   .     A
C21    H37     1.082   .     S
O22    Cu26    1.767   .     S
O23    Cu26    1.848   .     S
O24    Cu26    1.767   1_545 S
O25    Cu26    1.848   .     S
Cu26   O24     1.767   1_565 S
Cu27   O30     1.769   .     S
Cu27   O31     1.846   .     S
Cu27   O33     1.845   .     S
Cu27   O32     1.769   .     S
C28    C7      1.476   1_655 S
C28    O32     1.279   1_655 A
C28    H38     1.082   .     S
C29    O30     1.279   .     A
C29    H39     1.082   .     S
O32    C28     1.279   1_455 A
