data_COCACR
_audit_creation_date              2022-05-09
_audit_creation_method            'Materials Studio'
_symmetry_space_group_name_H-M    ' '
_symmetry_Int_Tables_number       0
_symmetry_cell_setting            monoclinic
loop_
_symmetry_equiv_pos_as_xyz
  x,y,z
  y,x,z+1/2
_cell_length_a                    9.9324
_cell_length_b                    9.9324
_cell_length_c                    9.8640
_cell_angle_alpha                 91.0691
_cell_angle_beta                  91.0691
_cell_angle_gamma                 139.6326
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     0.47772   0.50052   0.35224   0.00000  Uiso   1.00
C2     C    -0.51411  -0.13896   0.03446   0.00000  Uiso   1.00
C3     C    -0.47534  -0.10187   0.18817   0.00000  Uiso   1.00
C4     C    -0.44012   0.04552   0.26456   0.00000  Uiso   1.00
C5     C    -0.42871   0.19397   0.20656   0.00000  Uiso   1.00
C6     C     0.24817   0.35161   0.36439   0.00000  Uiso   1.00
C7     C     0.14938   0.22420   0.47593   0.00000  Uiso   1.00
C8     C    -0.06217   0.07535   0.50404   0.00000  Uiso   1.00
C9     C    -0.13485  -0.04164   0.63220   0.00000  Uiso   1.00
C10    C    -0.28819   0.30601   0.08493   0.00000  Uiso   1.00
C11    C    -0.11117   0.33936   0.09888   0.00000  Uiso   1.00
C12    C    -0.12191   0.20096   0.03833   0.00000  Uiso   1.00
C13    C    -0.31076   0.00025  -0.04153   0.00000  Uiso   1.00
H1     H     0.50353   0.47182   0.25335   0.00000  Uiso   1.00
H2     H     0.04418   0.50014   0.12175   0.00000  Uiso   1.00
H3     H     0.02577   0.26509   0.01570   0.00000  Uiso   1.00
H4     H    -0.28125  -0.08484  -0.06131   0.00000  Uiso   1.00
H5     H    -0.32774   0.03433  -0.14234   0.00000  Uiso   1.00
H6     H    -0.61681  -0.30368   0.00935   0.00000  Uiso   1.00
H7     H    -0.60122  -0.11611  -0.00120   0.00000  Uiso   1.00
H8     H    -0.53844  -0.23466   0.24242   0.00000  Uiso   1.00
H9     H    -0.47737   0.01504   0.37158   0.00000  Uiso   1.00
H10    H    -0.36672   0.30977   0.28758   0.00000  Uiso   1.00
H11    H    -0.58622   0.11161   0.17776   0.00000  Uiso   1.00
H12    H     0.56370   0.66191   0.35616   0.00000  Uiso   1.00
H13    H     0.54162   0.48449   0.43297   0.00000  Uiso   1.00
H14    H     0.24622   0.24135   0.54861   0.00000  Uiso   1.00
H15    H    -0.30291  -0.18828   0.62295   0.00000  Uiso   1.00
H16    H    -0.05256  -0.07341   0.65602   0.00000  Uiso   1.00
H17    H    -0.10408   0.05178   0.71882   0.00000  Uiso   1.00
H18    H    -0.22209   0.45758   0.07595   0.00000  Uiso   1.00
H19    H    -0.37976   0.21699  -0.01078   0.00000  Uiso   1.00
O1     O     0.16132   0.35449   0.26795   0.00000  Uiso   1.00
O2     O    -0.20283   0.02900   0.43098   0.00000  Uiso   1.00
Rh1    Rh   -0.15420   0.15904   0.24917   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     C6      1.509   .     S
C1     H1      1.099   .     S
C1     H12     1.100   .     S
C1     H13     1.096   .     S
C2     C3      1.525   .     S
C2     C13     1.547   .     S
C2     H6      1.100   .     S
C2     H7      1.102   .     S
C3     C4      1.415   .     S
C3     H8      1.095   .     S
C3     Rh1     2.127   .     S
C4     C5      1.514   .     S
C4     H9      1.095   .     S
C4     Rh1     2.122   .     S
C5     C10     1.540   .     S
C5     H10     1.099   .     S
C5     H11     1.105   .     S
C6     C7      1.405   .     S
C6     O1      1.288   .     S
C7     C8      1.407   .     S
C7     H14     1.090   .     S
C8     C9      1.510   .     S
C8     O2      1.286   .     S
C9     H15     1.096   .     S
C9     H16     1.101   .     S
C9     H17     1.101   .     S
C10    C11     1.524   .     S
C10    H18     1.098   .     S
C10    H19     1.101   .     S
C11    C12     1.415   .     S
C11    H2      1.096   .     S
C11    Rh1     2.132   .     S
C12    C13     1.517   .     S
C12    H3      1.096   .     S
C12    Rh1     2.111   .     S
C13    H4      1.101   .     S
C13    H5      1.107   .     S
O1     Rh1     2.078   .     S
O2     Rh1     2.070   .     S
