data_NDA
_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                    33.4629
_cell_length_b                    33.4629
_cell_length_c                    3.5250
_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     1.65158   1.28495  -0.00000   0.00000  Uiso   1.00
C2     C     1.70002   1.31825  -0.00000   0.00000  Uiso   1.00
C3     C     1.59953   1.36151  -0.00000   0.00000  Uiso   1.00
N4     N     1.61151   1.40640  -0.00000   0.00000  Uiso   1.00
O5     O     1.69590   1.42531  -0.00000   0.00000  Uiso   1.00
C6     C     1.59694   1.46529  -0.00000   0.00000  Uiso   1.00
N7     N     1.58055   1.42002  -0.00000   0.00000  Uiso   1.00
C8     C     1.56760   1.48440  -0.00000   0.00000  Uiso   1.00
C9     C     1.58681   1.53293  -0.00000   0.00000  Uiso   1.00
C10    C     1.55856   1.55241  -0.00000   0.00000  Uiso   1.00
C11    C     1.50995   1.52462  -0.00000   0.00000  Uiso   1.00
C12    C     1.51913   1.45625  -0.00000   0.00000  Uiso   1.00
H13    H     1.56268   1.33573  -0.00000   0.00000  Uiso   1.00
H14    H     1.64802   1.42965  -0.00000   0.00000  Uiso   1.00
H15    H     1.63485   1.48894  -0.00000   0.00000  Uiso   1.00
H16    H     1.62459   1.55510  -0.00000   0.00000  Uiso   1.00
H17    H     1.57383   1.59014  -0.00000   0.00000  Uiso   1.00
H18    H     1.50416   1.41858  -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      1.436   .     S
C1     C2      1.435   3_785 S
C1     C3      1.404   2_865 D
C2     C1      1.435   2_865 S
C2     O5      1.287   3_785 D
C3     N4      1.347   .     S
C3     C1      1.404   3_785 D
C3     H13     1.096   .     S
N4     N7      1.324   .     S
N4     H14     1.071   .     S
O5     C2      1.287   2_865 D
C6     N7      1.329   .     D
C6     C8      1.415   .     S
C6     H15     1.110   .     S
C8     C9      1.416   .     A
C8     C12     1.411   .     A
C9     C10     1.391   .     A
C9     H16     1.100   .     S
C10    C11     1.414   .     A
C10    H17     1.100   .     S
C11    C11     1.436   4_885 A
C11    C12     1.407   4_885 A
C12    C11     1.407   4_885 A
C12    H18     1.099   .     S
