data_CuMOF-P-3c1\O
_audit_creation_date              2022-02-04
_audit_creation_method            'Materials Studio'
_symmetry_space_group_name_H-M    'P-3C1'
_symmetry_Int_Tables_number       165
_symmetry_cell_setting            trigonal
loop_
_symmetry_equiv_pos_as_xyz
  x,y,z
  -y,x-y,z
  -x+y,-x,z
  y,x,-z+1/2
  x-y,-y,-z+1/2
  -x,-x+y,-z+1/2
  -x,-y,-z
  y,-x+y,-z
  x-y,x,-z
  -y,-x,z+1/2
  -x+y,y,z+1/2
  x,x-y,z+1/2
_cell_length_a                    14.5952
_cell_length_b                    14.5952
_cell_length_c                    7.1532
_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     0.35389   0.58275  -0.01406   0.00000  Uiso   1.00
C2     C     0.54411   0.71051   0.05765   0.00000  Uiso   1.00
C3     C     0.24890   0.56196  -0.00390   0.00000  Uiso   1.00
O4     O     0.12754   0.62956  -0.04617   0.00000  Uiso   1.00
O5     O     0.57021   0.64010   0.07947   0.00000  Uiso   1.00
H6     H     0.60165   0.79071   0.09682   0.00000  Uiso   1.00
H7     H     0.56326   0.62387   0.74903   0.00000  Uiso   1.00
Cu8    Cu    0.50000  -0.00000   0.00000   0.00000  Uiso   1.00
O9     O     0.55105   0.55105   0.75000   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     C3      1.407   .     A
C1     C3      1.399   2_665 A
C1     O4      1.393   2_665 S
C2     O5      1.272   .     A
C2     C3      1.475   2_665 S
C2     H6      1.082   .     S
C3     C1      1.399   3_565 A
C3     C2      1.475   3_565 S
O4     C1      1.393   3_565 S
O4     Cu8     1.905   2     S
O5     Cu8     1.860   3_665 S
H7     O9      0.986   .     S
Cu8    O5      1.860   8     S
Cu8    O5      1.860   2_655 S
Cu8    O4      1.905   3     S
Cu8    O4      1.905   9_655 S
Cu8    O9      1.937   2_654 S
Cu8    O9      1.937   8_556 S
O9     Cu8     1.937   3_666 S
O9     Cu8     1.937   6_665 S
O9     H7      0.986   4_556 S
