data_tapaope\20da
_audit_creation_date              2021-01-05
_audit_creation_method            'Materials Studio'
_symmetry_space_group_name_H-M    'P-3'
_symmetry_Int_Tables_number       147
_symmetry_cell_setting            trigonal
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                    55.9322
_cell_length_b                    55.9322
_cell_length_c                    4.1280
_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
C2     C     0.30319  -0.34952   3.12770   0.00000  Uiso   1.00
C3     C     0.28906  -0.37524   3.28573   0.00000  Uiso   1.00
C4     C     0.28724  -0.33997   2.97030   0.00000  Uiso   1.00
C5     C     0.26024  -0.39076   3.28715   0.00000  Uiso   1.00
H6     H     0.30022  -0.38370   3.40494   0.00000  Uiso   1.00
C7     C     0.25844  -0.35537   2.97200   0.00000  Uiso   1.00
H8     H     0.29692  -0.32034   2.84958   0.00000  Uiso   1.00
C9     C     0.24461  -0.38082   3.13037   0.00000  Uiso   1.00
H10    H     0.25066  -0.41038   3.41088   0.00000  Uiso   1.00
H11    H     0.24679  -0.34739   2.84884   0.00000  Uiso   1.00
N32    N     0.39568  -0.38940   3.12258   0.00000  Uiso   1.00
C35    C     0.19847  -0.41891   3.26562   0.00000  Uiso   1.00
H36    H     0.20630  -0.42947   3.41255   0.00000  Uiso   1.00
C41    C     0.40017  -0.16844   3.22929   0.00000  Uiso   1.00
C42    C     0.39240  -0.15056   3.37062   0.00000  Uiso   1.00
N43    N     0.42411  -0.15782   3.05691   0.00000  Uiso   1.00
C44    C     0.40930  -0.12209   3.33159   0.00000  Uiso   1.00
H45    H     0.37352  -0.15853   3.50982   0.00000  Uiso   1.00
C46    C     0.44091  -0.13018   3.01678   0.00000  Uiso   1.00
C47    C     0.43376  -0.11173   3.15360   0.00000  Uiso   1.00
H48    H     0.40338  -0.10820   3.44091   0.00000  Uiso   1.00
H49    H     0.45969  -0.12265   2.87685   0.00000  Uiso   1.00
C68    C     0.45129  -0.08248   3.11127   0.00000  Uiso   1.00
C69    C     0.46585  -0.05792   3.07718   0.00000  Uiso   1.00
C74    C     0.48305  -0.02851   3.03922   0.00000  Uiso   1.00
C75    C     0.47480  -0.01068   3.17250   0.00000  Uiso   1.00
C76    C     0.50785  -0.01805   2.86737   0.00000  Uiso   1.00
H79    H     0.51329  -0.03252   2.76552   0.00000  Uiso   1.00
O98    O     0.55062   0.02261   2.66039   0.00000  Uiso   1.00
C104   C     0.43861  -0.00527   3.43410   0.00000  Uiso   1.00
H105   H     0.45197   0.00954   3.62326   0.00000  Uiso   1.00
H106   H     0.43758   0.00625   3.22035   0.00000  Uiso   1.00
C107   C     0.40953  -0.02326   3.56901   0.00000  Uiso   1.00
H108   H     0.39700  -0.03956   3.38910   0.00000  Uiso   1.00
H109   H     0.41069  -0.03355   3.79396   0.00000  Uiso   1.00
C110   C     0.39566  -0.00613   3.64057   0.00000  Uiso   1.00
H111   H     0.39519   0.00459   3.41628   0.00000  Uiso   1.00
H112   H     0.40787   0.00981   3.82524   0.00000  Uiso   1.00
C113   C     0.36608  -0.02450   3.76319   0.00000  Uiso   1.00
H114   H     0.35375  -0.04042   3.57863   0.00000  Uiso   1.00
H115   H     0.36633  -0.03521   3.98842   0.00000  Uiso   1.00
C116   C     0.35211  -0.00758   3.83287   0.00000  Uiso   1.00
H117   H     0.35018   0.00206   3.60664   0.00000  Uiso   1.00
H118   H     0.33114  -0.02125   3.93247   0.00000  Uiso   1.00
H119   H     0.36422   0.00887   4.01258   0.00000  Uiso   1.00
N1     N     0.33333  -0.33333   3.12719   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
C2     N1      1.461   .     S
C2     C3      1.408   .     A
C2     C4      1.408   .     A
C3     C5      1.397   .     A
C3     H6      1.073   .     S
C4     C7      1.396   .     A
C4     H8      1.073   .     S
C5     C9      1.407   .     A
C5     H10     1.079   .     S
C7     C9      1.397   .     A
C7     H11     1.083   .     S
C9     N32     1.438   3_655 S
N32    C9      1.438   2_545 S
N32    C35     1.299   2_545 D
C35    N32     1.299   3_655 D
C35    H36     1.080   .     S
C35    C41     1.469   2_545 S
C41    C35     1.469   3_655 S
C41    C42     1.402   .     A
C41    N43     1.363   .     A
C42    C44     1.396   .     A
C42    H45     1.083   .     S
N43    C46     1.360   .     A
C44    C47     1.398   .     A
C44    H48     1.084   .     S
C46    C47     1.398   .     A
C46    H49     1.083   .     S
C47    C68     1.437   .     S
C68    C69     1.205   .     T
C69    C74     1.440   .     S
C74    C75     1.404   .     A
C74    C76     1.399   .     A
C75    C76     1.411   4_655 A
C75    O98     1.412   4_655 S
C76    C75     1.411   4_655 A
C76    H79     1.082   .     S
O98    C75     1.412   4_655 S
O98    C104    1.428   4_655 S
C104   O98     1.428   4_655 S
C104   H105    1.111   .     S
C104   H106    1.111   .     S
C104   C107    1.527   .     S
C107   H108    1.111   .     S
C107   H109    1.111   .     S
C107   C110    1.533   .     S
C110   H111    1.111   .     S
C110   H112    1.111   .     S
C110   C113    1.533   .     S
C113   H114    1.111   .     S
C113   H115    1.110   .     S
C113   C116    1.526   .     S
C116   H117    1.110   .     S
C116   H118    1.110   .     S
C116   H119    1.110   .     S
N1     C2      1.461   2_545 S
N1     C2      1.461   3_655 S
