data_PNG\3
_audit_creation_date              2024-06-04
_audit_creation_method            'Materials Studio'
_symmetry_space_group_name_H-M    'P63/M'
_symmetry_Int_Tables_number       176
_symmetry_cell_setting            hexagonal
loop_
_symmetry_equiv_pos_as_xyz
  x,y,z
  -y,x-y,z
  -x+y,-x,z
  -x,-y,z+1/2
  y,-x+y,z+1/2
  x-y,x,z+1/2
  -x,-y,-z
  y,-x+y,-z
  x-y,x,-z
  x,y,-z+1/2
  -y,x-y,-z+1/2
  -x+y,-x,-z+1/2
_cell_length_a                    29.8533
_cell_length_b                    29.8533
_cell_length_c                    6.8886
_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     1.33474   0.62012   0.00000   0.00000  Uiso   1.00
C2     C     1.38112   0.52766   0.00004   0.00000  Uiso   1.00
C3     C     1.38143   0.66823   0.00000   0.00000  Uiso   1.00
C4     C     1.38163   0.57481   0.00004   0.00000  Uiso   1.00
C5     C     1.42913   0.62184   0.00001   0.00000  Uiso   1.00
C6     C     1.47469   0.57378  -0.00005   0.00000  Uiso   1.00
C7     C     1.42786   0.52755  -0.00000   0.00000  Uiso   1.00
C8     C     1.47581   0.62114  -0.00004   0.00000  Uiso   1.00
N9     N     1.33646   0.57535   0.00003   0.00000  Uiso   1.00
C10    C     1.42868   0.66844  -0.00000   0.00000  Uiso   1.00
H11    H     1.34479   0.49143   0.00007   0.00000  Uiso   1.00
H12    H     1.51265   0.65685  -0.00007   0.00000  Uiso   1.00
H13    H     1.46512   0.70460  -0.00004   0.00000  Uiso   1.00
O14    O     0.51982   0.57131   0.99989   0.00000  Uiso   1.00
O15    O     0.42911   0.48178   1.00006   0.00000  Uiso   1.00
Cu16   Cu    0.50000   0.50000   1.00000   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      1.416   .     A
C1     N9      1.363   .     A
C1     C3      1.409   3_775 A
C2     C4      1.400   .     A
C2     C7      1.397   .     A
C2     H11     1.083   .     S
C3     C10     1.408   .     A
C3     C1      1.409   2_755 A
C4     C5      1.411   .     A
C4     N9      1.357   .     A
C5     C8      1.404   .     A
C5     C10     1.398   .     A
C6     C7      1.389   .     A
C6     C8      1.397   .     A
C6     O14     1.386   1_654 S
C7     O15     1.386   1_654 S
C8     H12     1.083   .     S
C10    H13     1.084   .     S
O14    C6      1.386   1_456 S
O14    Cu16    1.903   .     S
O15    C7      1.386   1_456 S
O15    Cu16    1.904   .     S
Cu16   O15     1.904   7_667 S
Cu16   O14     1.903   7_667 S
