data_Unrefined\(2)
_audit_creation_date              2022-07-08
_audit_creation_method            'Materials Studio'
_symmetry_space_group_name_H-M    'P6'
_symmetry_Int_Tables_number       168
_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
_cell_length_a                    40.8458
_cell_length_b                    40.8458
_cell_length_c                    5.0942
_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     0.99681   0.48126  -0.14051   0.00000  Uiso   1.00
C2     C     0.95865   0.44801  -0.13042   0.00000  Uiso   1.00
C3     C     0.97216   0.52729  -0.14009   0.00000  Uiso   1.00
C4     C     0.97395   0.55550   0.02958   0.00000  Uiso   1.00
C5     C     0.94493   0.56352   0.03547   0.00000  Uiso   1.00
C6     C     0.91409   0.54297  -0.12768   0.00000  Uiso   1.00
C7     C     0.91202   0.51568  -0.29319   0.00000  Uiso   1.00
C8     C     0.94087   0.50792  -0.30602   0.00000  Uiso   1.00
C9     C     0.93197   0.44617   0.05265   0.00000  Uiso   1.00
C10    C     0.89631   0.41510   0.06433   0.00000  Uiso   1.00
C11    C     0.88792   0.38527  -0.10396   0.00000  Uiso   1.00
C12    C     0.91381   0.38583  -0.27769   0.00000  Uiso   1.00
C13    C     0.94928   0.41698  -0.29634   0.00000  Uiso   1.00
N14    N     0.85526   0.35374  -0.10815   0.00000  Uiso   1.00
N15    N     0.88365   0.54621  -0.12975   0.00000  Uiso   1.00
C16    C     0.85814   0.52067  -0.29739   0.00000  Uiso   1.00
C17    C     0.67020   0.52666  -0.28494   0.00000  Uiso   1.00
H18    H     0.99755   0.57095   0.15978   0.00000  Uiso   1.00
H19    H     0.94617   0.58465   0.16877   0.00000  Uiso   1.00
H20    S     0.87094   0.49214  -0.45911   0.00000  Uiso   1.00
H21    H     0.93801   0.48577  -0.43055   0.00000  Uiso   1.00
H22    H     0.93868   0.46937   0.17952   0.00000  Uiso   1.00
H23    H     0.87591   0.41425   0.20338   0.00000  Uiso   1.00
H24    S     0.89796   0.34552  -0.45295   0.00000  Uiso   1.00
H25    H     0.96921   0.41699  -0.43537   0.00000  Uiso   1.00
C28    C     0.17099  -0.26135  -0.34697   0.00000  Uiso   1.00
C29    C     0.17576  -0.29232  -0.32126   0.00000  Uiso   1.00
C30    C     0.21176  -0.28720  -0.31346   0.00000  Uiso   1.00
C31    C     0.24281  -0.25141  -0.32546   0.00000  Uiso   1.00
C32    C     0.23784  -0.22020  -0.33838   0.00000  Uiso   1.00
C33    C     0.20182  -0.22549  -0.35296   0.00000  Uiso   1.00
C34    C     0.27876  -0.24629  -0.31985   0.00000  Uiso   1.00
C35    C     0.30957  -0.21053  -0.32039   0.00000  Uiso   1.00
C36    C     0.30490  -0.17935  -0.32140   0.00000  Uiso   1.00
C37    C     0.26896  -0.18430  -0.33212   0.00000  Uiso   1.00
H38    H     0.14342  -0.26478  -0.35194   0.00000  Uiso   1.00
H39    H     0.21553  -0.31110  -0.29621   0.00000  Uiso   1.00
H40    H     0.19748  -0.20192  -0.36520   0.00000  Uiso   1.00
H41    H     0.28305  -0.26992  -0.31174   0.00000  Uiso   1.00
H42    H     0.33707  -0.20725  -0.31031   0.00000  Uiso   1.00
H43    H     0.26531  -0.16025  -0.33509   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      1.470   .     S
C1     C3      1.473   4_765 S
C1     C1      1.419   4_765 A
C2     C9      1.408   .     A
C2     C13     1.408   .     A
C3     C4      1.413   .     A
C3     C8      1.401   .     A
C3     C1      1.473   4_765 S
C4     C5      1.379   .     A
C4     H18     1.077   .     S
C5     C6      1.387   .     A
C5     H19     1.079   .     S
C6     C7      1.366   .     A
C6     N15     1.315   .     A
C7     C8      1.366   .     A
C7     H20     1.686   .     A
C8     H21     1.063   .     S
C9     C10     1.374   .     A
C9     H22     1.064   .     S
C10    C11     1.385   .     A
C10    H23     1.081   .     S
C11    C12     1.370   .     A
C11    N14     1.312   .     A
C12    C13     1.372   .     A
C12    H24     1.692   .     A
C13    H25     1.079   .     S
N14    C17     1.348   3_665 A
N15    C16     1.348   .     A
C16    H20     1.709   .     A
C16    C36     1.447   5_665 A
C17    N14     1.348   2_655 A
C17    C29     1.447   5_665 S
C17    H24     1.712   2_655 A
H24    C17     1.712   3_665 A
C28    C29     1.379   .     A
C28    C33     1.374   .     A
C28    H38     1.063   .     S
C29    C30     1.378   .     A
C29    C17     1.447   6_545 S
C30    C31     1.377   .     A
C30    H39     1.065   .     S
C31    C32     1.389   .     A
C31    C34     1.376   .     A
C32    C33     1.378   .     A
C32    C37     1.380   .     A
C33    H40     1.064   .     S
C34    C35     1.371   .     A
C34    H41     1.064   .     S
C35    C36     1.379   .     A
C35    H42     1.064   .     S
C36    C37     1.379   .     A
C36    C16     1.447   6_545 A
C37    H43     1.065   .     S
