data_p3
_audit_creation_date              2019-11-23
_audit_creation_method            'Materials Studio'
_symmetry_space_group_name_H-M    'P3'
_symmetry_Int_Tables_number       143
_symmetry_cell_setting            trigonal
loop_
_symmetry_equiv_pos_as_xyz
  x,y,z
  -y,x-y,z
  -x+y,-x,z
_cell_length_a                    25.0222
_cell_length_b                    25.0222
_cell_length_c                    4.1500
_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     0.36830   0.63817  -0.09704   0.00000  Uiso   1.00
C2     C     0.40401   0.60825  -0.03686   0.00000  Uiso   1.00
C3     C     0.39006   0.57164   0.19300   0.00000  Uiso   1.00
C4     C     0.41909   0.53922   0.24338   0.00000  Uiso   1.00
C5     C     0.46568   0.54573   0.07351   0.00000  Uiso   1.00
C6     C     0.48083   0.58350  -0.15078   0.00000  Uiso   1.00
C7     C     0.44963   0.61345  -0.20880   0.00000  Uiso   1.00
N8     N     0.49870   0.51522   0.11857   0.00000  Uiso   1.00
C9     C     0.49049   0.47742   0.31029   0.00000  Uiso   1.00
C10    C     0.52812   0.44938   0.32667   0.00000  Uiso   1.00
C11    C     0.51467   0.40435   0.51842   0.00000  Uiso   1.00
C12    C     0.54882   0.37616   0.53289   0.00000  Uiso   1.00
C13    C     0.59750   0.39311   0.35785   0.00000  Uiso   1.00
C14    C     0.61148   0.43872   0.16834   0.00000  Uiso   1.00
C15    C     0.57699   0.46647   0.15200   0.00000  Uiso   1.00
C16    C     0.63296   0.36253   0.36858   0.00000  Uiso   1.00
C17    C     0.69568   0.39584   0.36918   0.00000  Uiso   1.00
C18    C     0.39675   0.70158  -0.10685   0.00000  Uiso   1.00
C19    C     0.46456   0.73853  -0.13017   0.00000  Uiso   1.00
H20    H     0.60929   1.08675   0.65623   0.00000  Uiso   1.00
H21    H     0.65849   1.19609   0.68254   0.00000  Uiso   1.00
H22    H     0.54804   1.19636   0.02869   0.00000  Uiso   1.00
H23    H     0.49904   1.08743   0.00144   0.00000  Uiso   1.00
H24    H     0.43317   0.78837   0.33014   0.00000  Uiso   1.00
H25    H     0.48983   0.89491   0.41739   0.00000  Uiso   1.00
H26    H     0.41154   0.92755  -0.28610   0.00000  Uiso   1.00
H27    H     0.36091   0.82121  -0.39294   0.00000  Uiso   1.00
H28    H     0.53513   0.99068   0.45881   0.00000  Uiso   1.00
H29    H     0.72611   1.28185   0.36632   0.00000  Uiso   1.00
H30    H     0.27104   0.75707   0.04221   0.00000  Uiso   1.00
H31    H     0.21264   0.69540  -0.13889   0.00000  Uiso   1.00
H32    H     0.27113   0.75033  -0.32415   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      1.446   .     S
C1     C18     1.377   .     A
C1     C18     1.378   3_565 A
C2     C3      1.245   .     A
C2     C7      1.296   .     A
C3     C4      1.349   .     A
C3     H24     0.997   3_565 S
C4     C5      1.301   .     A
C4     H25     0.958   3_565 S
C5     C6      1.243   .     A
C5     N8      1.390   .     S
C6     C7      1.347   .     A
C6     H26     0.998   3_565 S
C7     H27     0.946   3_565 S
N8     C9      1.173   .     D
C9     C10     1.430   .     S
C9     H28     0.984   3_565 S
C10    C11     1.279   .     A
C10    C15     1.296   .     A
C11    C12     1.354   .     A
C11    H20     0.996   3_565 S
C12    C13     1.294   .     A
C12    H21     0.986   3_565 S
C13    C14     1.282   .     A
C13    C16     1.433   .     S
C14    C15     1.353   .     A
C14    H22     0.995   3_565 S
C15    H23     0.985   3_565 S
C16    C17     1.360   .     A
C16    C17     1.360   2_655 A
C17    C16     1.360   3_665 A
C17    H29     1.050   2_765 S
C18    C19     1.475   .     S
C18    C1      1.378   2_665 A
C19    H30     0.993   3_565 S
C19    H31     1.070   3_565 S
C19    H32     0.964   3_565 S
H20    C11     0.996   2_665 S
H21    C12     0.986   2_665 S
H22    C14     0.995   2_665 S
H23    C15     0.985   2_665 S
H24    C3      0.997   2_665 S
H25    C4      0.958   2_665 S
H26    C6      0.998   2_665 S
H27    C7      0.946   2_665 S
H28    C9      0.984   2_665 S
H29    C17     1.050   3_675 S
H30    C19     0.993   2_665 S
H31    C19     1.070   2_665 S
H32    C19     0.964   2_665 S
