data_opt-pos
_audit_creation_date              2025-02-09
_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                    10.8827
_cell_length_b                    10.8972
_cell_length_c                    9.7732
_cell_angle_alpha                 90.0000
_cell_angle_beta                  90.0000
_cell_angle_gamma                 90.0000
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
O1     O     0.39241   0.79617   0.27658   0.00000  Uiso   1.00
Cu2    Cu    0.21024   0.79694   0.29954   0.00000  Uiso   1.00
Cu3    Cu    0.21187   0.79373   1.01649   0.00000  Uiso   1.00
C4     C     0.97802   0.80006   0.16256   0.00000  Uiso   1.00
C5     C     0.84005   0.80274   0.16352   0.00000  Uiso   1.00
C6     C     0.44469   0.79127   0.15937   0.00000  Uiso   1.00
C7     C     0.58282   0.78886   0.16094   0.00000  Uiso   1.00
C8     C     0.64376   0.85234   0.26748   0.00000  Uiso   1.00
C9     C     0.77261   0.86014   0.26896   0.00000  Uiso   1.00
H10    H     0.81903   0.91172   0.35095   0.00000  Uiso   1.00
O11    O     0.21608   0.61271   1.04000   0.00000  Uiso   1.00
O12    O     0.21428   0.61376   0.27544   0.00000  Uiso   1.00
C13    C     0.21388   0.02864   0.15805   0.00000  Uiso   1.00
C14    C     0.21852   0.42429   0.15833   0.00000  Uiso   1.00
C15    C     0.21154   0.35974   0.03322   0.00000  Uiso   1.00
C16    C     0.21336   0.23090   0.03332   0.00000  Uiso   1.00
C17    C     0.22054   0.16654   0.15848   0.00000  Uiso   1.00
C18    C     0.23144   0.23111   0.28340   0.00000  Uiso   1.00
C19    C     0.22988   0.36002   0.28314   0.00000  Uiso   1.00
H20    H     0.20239   0.41118  -0.06296   0.00000  Uiso   1.00
H21    H     0.23981   0.17985   0.37987   0.00000  Uiso   1.00
C22    C     0.21578   0.56214   0.15806   0.00000  Uiso   1.00
O23    O     0.20597   0.97816   0.27570   0.00000  Uiso   1.00
O24    O     0.02808   0.79381   0.28055   0.00000  Uiso   1.00
O25    O     0.21206   0.97710   1.04077   0.00000  Uiso   1.00
O26    O     0.02911   0.79703   1.04495   0.00000  Uiso   1.00
O27    O     0.39565   0.79509   1.04089   0.00000  Uiso   1.00
C28    C     0.77913   0.73879   1.05705   0.00000  Uiso   1.00
C29    C     0.65044   0.73090   1.05584   0.00000  Uiso   1.00
H30    H     0.60477   0.67857   0.97396   0.00000  Uiso   1.00
N31    N     0.21031   0.79499   0.79150   0.00000  Uiso   1.00
N32    N     0.20871   0.79504   0.52538   0.00000  Uiso   1.00
C33    C     0.30850   0.71183   0.73769   0.00000  Uiso   1.00
C34    C     0.30730   0.71167   0.57745   0.00000  Uiso   1.00
C35    C     0.23282   0.92167   0.73824   0.00000  Uiso   1.00
C36    C     0.23196   0.92158   0.57824   0.00000  Uiso   1.00
C37    C     0.08878   0.75128   0.73929   0.00000  Uiso   1.00
C38    C     0.08774   0.75152   0.57918   0.00000  Uiso   1.00
H39    H     0.23508   0.41233   0.37916   0.00000  Uiso   1.00
H40    H     0.20794   0.17860  -0.06276   0.00000  Uiso   1.00
H41    H     0.83619   0.69650   0.97723   0.00000  Uiso   1.00
H42    H     0.58774   0.89484   0.34817   0.00000  Uiso   1.00
H43    H     0.29071   0.61942   0.78088   0.00000  Uiso   1.00
H44    H     0.39702   0.74507   0.77972   0.00000  Uiso   1.00
H45    H     0.39529   0.74432   0.53356   0.00000  Uiso   1.00
H46    H     0.28861   0.61922   0.53485   0.00000  Uiso   1.00
H47    H     0.32212   0.95257   0.78039   0.00000  Uiso   1.00
H48    H     0.16040   0.98176   0.78135   0.00000  Uiso   1.00
H49    H     0.15932   0.98182   0.53585   0.00000  Uiso   1.00
H50    H     0.32092   0.95232   0.53491   0.00000  Uiso   1.00
H51    H     0.01758   0.81248   0.78289   0.00000  Uiso   1.00
H52    H     0.07387   0.65812   0.78186   0.00000  Uiso   1.00
H53    H     0.07175   0.65872   0.53631   0.00000  Uiso   1.00
H54    H     0.01603   0.81296   0.53719   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
O1     Cu2     1.995   .     S
O1     C6      1.280   .     S
Cu2    O12     2.010   .     S
Cu2    O23     1.989   .     S
Cu2    O24     1.991   .     S
Cu2    N32     2.207   .     S
Cu2    Cu3     2.767   1_554 S
Cu3    O11     1.987   .     S
Cu3    O25     2.012   .     S
Cu3    O26     2.009   .     S
Cu3    O27     2.014   .     S
Cu3    N31     2.199   .     S
Cu3    Cu2     2.767   1_556 S
C4     C5      1.502   .     S
C4     O24     1.277   1_655 S
C4     O26     1.277   1_654 S
C5     C9      1.411   .     S
C5     C28     1.417   1_554 S
C6     C7      1.504   .     S
C6     O27     1.276   1_554 S
C7     C8      1.415   .     S
C7     C29     1.413   1_554 S
C8     C9      1.405   .     S
C8     H42     1.099   .     S
C9     H10     1.101   .     S
O11    C22     1.279   1_556 S
O12    C22     1.278   .     S
C13    C17     1.504   .     S
C13    O23     1.278   1_545 S
C13    O25     1.276   1_544 S
C14    C15     1.413   .     S
C14    C19     1.412   .     S
C14    C22     1.502   .     S
C15    C16     1.404   .     S
C15    H20     1.099   .     S
C16    C17     1.412   .     S
C16    H40     1.100   .     S
C17    C18     1.414   .     S
C18    C19     1.405   .     S
C18    H21     1.100   .     S
C19    H39     1.099   .     S
C22    O11     1.279   1_554 S
O23    C13     1.278   1_565 S
O24    C4      1.277   1_455 S
O25    C13     1.276   1_566 S
O26    C4      1.277   1_456 S
O27    C6      1.276   1_556 S
C28    C29     1.403   .     S
C28    H41     1.098   .     S
C28    C5      1.417   1_556 S
C29    H30     1.101   .     S
C29    C7      1.413   1_556 S
N31    C33     1.497   .     S
N31    C35     1.496   .     S
N31    C37     1.496   .     S
N32    C34     1.495   .     S
N32    C36     1.494   .     S
N32    C38     1.495   .     S
C33    C34     1.566   .     S
C33    H43     1.109   .     S
C33    H44     1.108   .     S
C34    H45     1.108   .     S
C34    H46     1.109   .     S
C35    C36     1.564   .     S
C35    H47     1.108   .     S
C35    H48     1.108   .     S
C36    H49     1.108   .     S
C36    H50     1.109   .     S
C37    C38     1.565   .     S
C37    H51     1.108   .     S
C37    H52     1.109   .     S
C38    H53     1.108   .     S
C38    H54     1.107   .     S
