data_BDA
_audit_creation_date              2022-09-05
_audit_creation_method            'Materials Studio'
_symmetry_space_group_name_H-M    'P6/M'
_symmetry_Int_Tables_number       175
_symmetry_cell_setting            hexagonal
loop_
_symmetry_equiv_pos_as_xyz
  x,y,z
  -y,x-y,z
  -x+y,-x,z
  -x,-y,z
  y,-x+y,z
  x-y,x,z
  -x,-y,-z
  y,-x+y,-z
  x-y,x,-z
  x,y,-z
  -y,x-y,-z
  -x+y,-x,-z
_cell_length_a                    29.3672
_cell_length_b                    29.3672
_cell_length_c                    3.5124
_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     1.29261   1.67899  -0.00000   0.00000  Uiso   1.00
C2     C     1.28049   1.62605  -0.00000   0.00000  Uiso   1.00
C3     C     1.41492   1.64418  -0.00000   0.00000  Uiso   1.00
N4     N     1.40448   1.59481  -0.00000   0.00000  Uiso   1.00
O5     O     1.30885   1.56563  -0.00000   0.00000  Uiso   1.00
C6     C     1.46737   1.89343  -0.00000   0.00000  Uiso   1.00
N7     N     1.41724   1.85859  -0.00000   0.00000  Uiso   1.00
C8     C     1.48378   1.94668  -0.00000   0.00000  Uiso   1.00
C9     C     1.53704   1.98411  -0.00000   0.00000  Uiso   1.00
C10    C     1.44693   1.96340  -0.00000   0.00000  Uiso   1.00
H11    H     1.45552   1.67513  -0.00000   0.00000  Uiso   1.00
H12    H     1.36366   1.56689  -0.00000   0.00000  Uiso   1.00
H13    H     1.49641   1.88056  -0.00000   0.00000  Uiso   1.00
H14    H     1.56571   1.97113  -0.00000   0.00000  Uiso   1.00
H15    H     1.40572   1.93370  -0.00000   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     C2      1.411   .     S
C1     C2      1.409   3_685 S
C1     O5      1.269   3_685 D
C2     C1      1.409   2_875 S
C2     C3      1.379   3_685 D
C3     N4      1.323   .     S
C3     C2      1.379   2_875 D
C3     H11     1.079   .     S
N4     N7      1.296   3_685 S
N4     H12     1.061   .     S
O5     C1      1.269   2_875 D
C6     N7      1.307   .     D
C6     C8      1.387   .     S
C6     H13     1.092   .     S
N7     N4      1.296   2_875 S
C8     C9      1.391   .     A
C8     C10     1.394   .     A
C9     H14     1.084   .     S
C9     C10     1.368   4_895 A
C10    H15     1.082   .     S
C10    C9      1.368   4_895 A
