data_DMTA
_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                    29.6866
_cell_length_b                    29.6866
_cell_length_c                    3.4298
_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    -0.71792  -0.37186   0.00000   0.00000  Uiso   1.00
C2     C    -0.67940  -0.38459   0.00000   0.00000  Uiso   1.00
O3     O    -0.56415  -0.25628   0.00000   0.00000  Uiso   1.00
C4     C    -0.58962  -0.35880   0.00000   0.00000  Uiso   1.00
N5     N    -0.60235  -0.41005   0.00000   0.00000  Uiso   1.00
N6     N    -0.56382  -0.42279   0.00000   0.00000  Uiso   1.00
O7     O    -0.47404  -0.39699   0.00000   0.00000  Uiso   1.00
C8     C    -0.48677  -0.44825   0.00000   0.00000  Uiso   1.00
C9     C    -0.53803  -0.48678   0.00000   0.00000  Uiso   1.00
C10    C    -0.57656  -0.47404   0.00000   0.00000  Uiso   1.00
C11    C    -0.55076  -0.53803   0.00000   0.00000  Uiso   1.00
C12    C    -0.42278  -0.35847   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      1.372   .     S
C1     C2      1.372   3_445 S
C1     C4      1.372   3_445 D
C2     C1      1.372   2_455 S
C2     O3      1.372   3_445 D
O3     C2      1.372   2_455 D
C4     C1      1.372   2_455 D
C4     N5      1.372   .     S
N5     N6      1.372   .     S
N6     C10     1.372   .     D
O7     C8      1.372   .     S
O7     C12     1.372   .     S
C8     C9      1.372   .     A
C8     C11     1.364   4_445 A
C9     C10     1.372   .     S
C9     C11     1.372   .     A
C11    C8      1.364   4_445 A
