data_Cu-BCL2-DABCO-opt
_audit_creation_date              2025-01-19
_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                    10.8600
_cell_length_b                    10.8600
_cell_length_c                    9.4100
_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
_atom_site_charge
O1     O     0.39059   0.79755   0.29170   0.00000  Uiso   1.00  -0.440710  
Cu2    Cu    0.20385   0.79549   0.29996   0.00000  Uiso   1.00  0.654290
Cu3    Cu    0.20753   0.79563   1.06193   0.00000  Uiso   1.00  0.654290
C4     C     0.96218   0.77891   0.17355   0.00000  Uiso   1.00  0.443209
C5     C     0.82273   0.76741   0.17104   0.00000  Uiso   1.00  0.123530
C6     C     0.44445   0.78514   0.17094   0.00000  Uiso   1.00  0.443209
C7     C     0.58332   0.77041   0.17048   0.00000  Uiso   1.00  0.123530
C8     C     0.63280   0.90296   0.19569   0.00000  Uiso   1.00  0.030001
C9     C     0.77624   0.90122   0.19658   0.00000  Uiso   1.00  0.030001
H10    H     0.81460   0.96188   0.11206   0.00000  Uiso   1.00  -0.020883
O11    O     0.20716   0.61103   1.07037   0.00000  Uiso   1.00  -0.440710
O12    O     0.21172   0.61110   0.28622   0.00000  Uiso   1.00  -0.440710
C13    C     0.21352   0.03546   0.16435   0.00000  Uiso   1.00  0.443209
C14    C     0.21119   0.41612   0.16681   0.00000  Uiso   1.00  0.123530
C15    C     0.14415   0.36522   0.03497   0.00000  Uiso   1.00  0.030001
C16    C     0.14939   0.22222   0.03573   0.00000  Uiso   1.00  0.030001
C17    C     0.21961   0.17594   0.16764   0.00000  Uiso   1.00  0.123530
C18    C     0.35344   0.22784   0.16415   0.00000  Uiso   1.00  0.030001
C19    C     0.34747   0.37244   0.16406   0.00000  Uiso   1.00  0.030001
C20    C     0.20958   0.55620   0.16615   0.00000  Uiso   1.00  0.443209
O21    O     0.19700   0.97865   0.28303   0.00000  Uiso   1.00  -0.440710
O22    O     0.01859   0.77966   0.29574   0.00000  Uiso   1.00  -0.440710
O23    O     0.21838   0.98078   1.06894   0.00000  Uiso   1.00  -0.440710
O24    O     0.02053   0.79705   1.08123   0.00000  Uiso   1.00  -0.440710
O25    O     0.39156   0.79378   1.07591   0.00000  Uiso   1.00  -0.440710
C26    C     0.77492   0.72154   1.05242   0.00000  Uiso   1.00  0.030001
C27    C     0.63096   0.72290   1.05242   0.00000  Uiso   1.00  0.030001
H28    H     0.59233   0.62935   1.03465   0.00000  Uiso   1.00  -0.020883
N29    N     0.20565   0.79620   0.81967   0.00000  Uiso   1.00  -0.180158
N30    N     0.20334   0.79475   0.54230   0.00000  Uiso   1.00  -0.180158
C31    C     0.30563   0.71579   0.76365   0.00000  Uiso   1.00  0.233929
C32    C     0.30423   0.71500   0.59711   0.00000  Uiso   1.00  0.233929
C33    C     0.22418   0.92279   0.76304   0.00000  Uiso   1.00  0.233929
C34    C     0.22277   0.92184   0.59679   0.00000  Uiso   1.00  0.233929
C35    C     0.08580   0.74875   0.76587   0.00000  Uiso   1.00  0.233929
C36    C     0.08438   0.74795   0.59950   0.00000  Uiso   1.00  0.233929
H37    H     0.39578   0.41162   0.25775   0.00000  Uiso   1.00  -0.020883
H38    H     0.81329   0.78186   0.96847   0.00000  Uiso   1.00  -0.020883
H39    H     0.59480   0.93661   0.29831   0.00000  Uiso   1.00  -0.020883
C40    C     0.77350   0.68279   0.28979   0.00000  Uiso   1.00  0.030001
H41    H     0.81230   0.71522   0.39190   0.00000  Uiso   1.00  -0.020883
H42    H     0.80917   0.58818   0.27115   0.00000  Uiso   1.00  -0.020883
C43    C     0.62948   0.68499   0.28995   0.00000  Uiso   1.00  0.030001
H44    H     0.59180   0.71943   0.39183   0.00000  Uiso   1.00  -0.020883
H45    H     0.59068   0.59133   0.27248   0.00000  Uiso   1.00  -0.020883
C46    C     0.14943   0.36576   0.30266   0.00000  Uiso   1.00  0.030001
H47    H     0.05251   0.39893   0.30556   0.00000  Uiso   1.00  -0.020883
H48    H     0.19788   0.40635   0.39505   0.00000  Uiso   1.00  -0.020883
C49    C     0.15535   0.22220   0.30336   0.00000  Uiso   1.00  0.030001
H50    H     0.06162   0.18100   0.30824   0.00000  Uiso   1.00  -0.020883
H51    H     0.20760   0.18641   0.39577   0.00000  Uiso   1.00  -0.020883
H52    H     0.81364   0.93340   0.30015   0.00000  Uiso   1.00  -0.020883
H53    H     0.18957   0.40495  -0.05988   0.00000  Uiso   1.00  -0.020883
H54    H     0.19767   0.18515  -0.05875   0.00000  Uiso   1.00  -0.020883
H55    H     0.40143   0.19246   0.06816   0.00000  Uiso   1.00  -0.020883
H56    H     0.81144   0.62722   1.03416   0.00000  Uiso   1.00  -0.020883
H57    H     0.59378   0.78343   0.96789   0.00000  Uiso   1.00  -0.020883
H58    H     0.59631   0.96422   0.11043   0.00000  Uiso   1.00  -0.020883
H59    H     0.29040   0.62269   0.80869   0.00000  Uiso   1.00  -0.079329
H60    H     0.39373   0.75081   0.80717   0.00000  Uiso   1.00  -0.079329
H61    H     0.39149   0.75002   0.55131   0.00000  Uiso   1.00  -0.079329
H62    H     0.28866   0.62155   0.55337   0.00000  Uiso   1.00  -0.079329
H63    H     0.31263   0.95717   0.80615   0.00000  Uiso   1.00  -0.079329
H64    H     0.15044   0.98164   0.80767   0.00000  Uiso   1.00  -0.079329
H65    H     0.14833   0.98020   0.55279   0.00000  Uiso   1.00  -0.079329
H66    H     0.31066   0.95552   0.55134   0.00000  Uiso   1.00  -0.079329
H67    H     0.01242   0.80789   0.81082   0.00000  Uiso   1.00  -0.079329
H68    H     0.07326   0.65528   0.81093   0.00000  Uiso   1.00  -0.079329
H69    H     0.07066   0.65420   0.55577   0.00000  Uiso   1.00  -0.079329
H70    H     0.01028   0.80683   0.55577   0.00000  Uiso   1.00  -0.079329
H71    H     0.04746   0.39914   0.03679   0.00000  Uiso   1.00  -0.020883
H72    H     0.05536   0.18136   0.03756   0.00000  Uiso   1.00  -0.020883
H73    H     0.40520   0.19301   0.25789   0.00000  Uiso   1.00  -0.020883
H74    H     0.39279   0.41128   0.06831   0.00000  Uiso   1.00  -0.020883
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     2.030   .     S
O1     C6      1.285   .     S
Cu2    O12     2.008   .     S
Cu2    O21     1.997   .     S
Cu2    O22     2.020   .     S
Cu2    Cu3     2.240   1_554 S
Cu3    O11     2.006   .     S
Cu3    O23     2.015   .     S
Cu3    O24     2.039   .     S
Cu3    O25     2.003   .     S
Cu3    Cu2     2.240   1_556 S
C4     C5      1.520   .     S
C4     O22     1.303   1_655 S
C4     O24     1.093   1_654 S
C5     C9      1.557   .     S
C5     C40     1.542   .     S
C5     C26     1.328   1_554 S
C6     C7      1.517   .     S
C6     O25     1.067   1_554 S
C7     C8      1.555   .     S
C7     C43     1.541   .     S
C7     C27     1.330   1_554 S
C8     C9      1.558   .     S
C8     H39     1.112   .     S
C8     H58     1.115   .     S
C9     H10     1.114   .     S
C9     H52     1.112   .     S
O11    C20     1.081   1_556 S
O12    C20     1.278   .     S
C13    C17     1.527   .     S
C13    O21     1.288   1_545 S
C13    O23     1.078   1_544 S
C14    C15     1.541   .     S
C14    C19     1.554   .     S
C14    C20     1.521   .     S
C14    C46     1.544   .     S
C15    C16     1.554   .     S
C15    H53     1.107   .     S
C15    H71     1.113   .     S
C16    C17     1.541   .     S
C16    H54     1.108   .     S
C16    H72     1.114   .     S
C17    C18     1.559   .     S
C17    C49     1.540   .     S
C18    C19     1.572   .     S
C18    H55     1.111   .     S
C18    H73     1.112   .     S
C19    H37     1.111   .     S
C19    H74     1.110   .     S
C20    O11     1.081   1_554 S
O21    C13     1.288   1_565 S
O22    C4      1.303   1_455 S
O23    C13     1.078   1_566 S
O24    C4      1.093   1_456 S
O25    C6      1.067   1_556 S
C26    C27     1.564   .     S
C26    H38     1.108   .     S
C26    H56     1.112   .     S
C26    C5      1.328   1_556 S
C27    H28     1.112   .     S
C27    H57     1.108   .     S
C27    C7      1.330   1_556 S
N29    C31     1.490   .     S
N29    C33     1.488   .     S
N29    C35     1.489   .     S
N30    C32     1.489   .     S
N30    C34     1.487   .     S
N30    C36     1.489   .     S
C31    C32     1.567   .     S
C31    H59     1.109   .     S
C31    H60     1.108   .     S
C32    H61     1.108   .     S
C32    H62     1.108   .     S
C33    C34     1.564   .     S
C33    H63     1.108   .     S
C33    H64     1.107   .     S
C34    H65     1.108   .     S
C34    H66     1.108   .     S
C35    C36     1.566   .     S
C35    H67     1.107   .     S
C35    H68     1.108   .     S
C36    H69     1.108   .     S
C36    H70     1.107   .     S
C40    H41     1.107   .     S
C40    H42     1.112   .     S
C40    C43     1.564   .     S
C43    H44     1.107   .     S
C43    H45     1.113   .     S
C46    H47     1.113   .     S
C46    H48     1.108   .     S
C46    C49     1.560   .     S
C49    H50     1.113   .     S
C49    H51     1.109   .     S
