data_1
_audit_creation_date              2015-05-30
_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                    25.0761
_cell_length_b                    25.0761
_cell_length_c                    4.1345
_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     0.49966   0.80863  -0.36285   0.00000  Uiso   1.00
C2     C     0.45923   0.74728  -0.45242   0.00000  Uiso   1.00
C3     C     0.48206   0.70801  -0.52101   0.00000  Uiso   1.00
C4     C     0.54638   0.73189  -0.54240   0.00000  Uiso   1.00
C5     C     0.58771   0.79404  -0.45999   0.00000  Uiso   1.00
C6     C     0.56360   0.83201  -0.36888   0.00000  Uiso   1.00
N7     N     0.64981   0.82026  -0.45826   0.00000  Uiso   1.00
C8     C     0.68590   0.79436  -0.46237   0.00000  Uiso   1.00
C9     C     0.75057   0.83056  -0.45596   0.00000  Uiso   1.00
C10    C     0.78607   0.80355  -0.36283   0.00000  Uiso   1.00
C11    C     0.85069   0.83870  -0.35429   0.00000  Uiso   1.00
C12    C     0.88077   0.90108  -0.44307   0.00000  Uiso   1.00
C13    C     0.84666   0.92966  -0.51207   0.00000  Uiso   1.00
C14    C     0.78178   0.89405  -0.53515   0.00000  Uiso   1.00
N15    N     0.88564   0.99077  -0.55808   0.00000  Uiso   1.00
C16    C     0.94421   1.00220  -0.49681   0.00000  Uiso   1.00
C17    C     0.94282   0.94534  -0.47697   0.00000  Uiso   1.00
H18    H     0.56325   0.70473  -0.61901   0.00000  Uiso   1.00
H19    H     0.59245   0.87692  -0.30426   0.00000  Uiso   1.00
H20    H     0.66593   0.74742  -0.45951   0.00000  Uiso   1.00
H21    H     0.76524   0.75808  -0.29834   0.00000  Uiso   1.00
H22    H     0.87491   0.81896  -0.27815   0.00000  Uiso   1.00
H23    H     0.75714   0.91391  -0.61097   0.00000  Uiso   1.00
C24    C     0.86650   1.03095  -0.70435   0.00000  Uiso   1.00
C25    C     0.82197   1.04669  -0.52133   0.00000  Uiso   1.00
C26    C     0.39540   0.71325  -0.48728   0.00000  Uiso   1.00
C27    C     0.38098   0.65127  -0.50718   0.00000  Uiso   1.00
N28    N     0.43420   0.65015  -0.56802   0.00000  Uiso   1.00
C29    C     0.44137   0.60169  -0.71440   0.00000  Uiso   1.00
C30    C     0.47613   0.57404  -0.53162   0.00000  Uiso   1.00
H31    H     0.48333   0.83595  -0.28785   0.00000  Uiso   1.00
H32    H     0.84302   1.00787  -0.92679   0.00000  Uiso   1.00
H33    H     0.90623   1.07368  -0.78251   0.00000  Uiso   1.00
H34    H     0.80498   1.06845  -0.68893   0.00000  Uiso   1.00
H35    H     0.84444   1.07869  -0.32397   0.00000  Uiso   1.00
H36    H     0.78238   1.00616  -0.42171   0.00000  Uiso   1.00
H37    H     0.46700   0.62154  -0.93682   0.00000  Uiso   1.00
H38    H     0.39712   0.56411  -0.79245   0.00000  Uiso   1.00
H39    H     0.51983   0.60923  -0.43295   0.00000  Uiso   1.00
H40    H     0.48553   0.54608  -0.69914   0.00000  Uiso   1.00
H41    H     0.44938   0.54435  -0.33364   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      1.404   .     A
C1     C6      1.406   .     A
C1     H31     1.007   .     S
C2     C3      1.394   .     A
C2     C26     1.395   .     S
C3     C4      1.415   .     A
C3     N28     1.357   .     S
C4     C5      1.415   .     A
C4     H18     1.016   .     S
C5     C6      1.410   .     A
C5     N7      1.354   .     S
C6     H19     1.024   .     S
N7     C8      1.352   .     D
C8     C9      1.408   .     S
C8     H20     1.023   .     S
C9     C10     1.415   .     A
C9     C14     1.417   .     A
C10    C11     1.406   .     A
C10    H21     1.024   .     S
C11    C12     1.404   .     A
C11    H22     1.007   .     S
C12    C13     1.393   .     A
C12    C17     1.395   .     S
C13    C14     1.415   .     A
C13    N15     1.357   .     S
C14    H23     1.018   .     S
N15    C16     1.372   .     S
N15    C24     1.447   .     S
C16    C17     1.411   .     A
C16    C17     1.425   3_675 A
C17    C16     1.425   2_765 A
C24    C25     1.555   .     S
C24    H32     1.089   .     S
C24    H33     1.085   .     S
C25    H34     1.092   .     S
C25    H35     1.084   .     S
C25    H36     1.086   .     S
C26    C27     1.411   .     A
C26    C27     1.425   2_665 A
C27    N28     1.372   .     S
C27    C26     1.425   3_565 A
N28    C29     1.447   .     S
C29    C30     1.554   .     S
C29    H37     1.089   .     S
C29    H38     1.085   .     S
C30    H39     1.086   .     S
C30    H40     1.092   .     S
C30    H41     1.084   .     S
