data_cell\for
_audit_creation_date              2015-05-29
_audit_creation_method            'Materials Studio'
_symmetry_space_group_name_H-M    'P63'
_symmetry_Int_Tables_number       173
_symmetry_cell_setting            hexagonal
loop_
_symmetry_equiv_pos_as_xyz
  x,y,z
  -y,x-y,z
  -x+y,-x,z
  -x,-y,z+1/2
  y,-x+y,z+1/2
  x-y,x,z+1/2
_cell_length_a                    25.3388
_cell_length_b                    25.3388
_cell_length_c                    8.4912
_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     0.49800   0.81296  -0.31846   0.00000  Uiso   1.00
C2     C     0.46006   0.75169  -0.28180   0.00000  Uiso   1.00
C3     C     0.48314   0.71293  -0.26306   0.00000  Uiso   1.00
C4     C     0.54598   0.73516  -0.26482   0.00000  Uiso   1.00
C5     C     0.58584   0.79817  -0.29089   0.00000  Uiso   1.00
C6     C     0.56115   0.83628  -0.31979   0.00000  Uiso   1.00
N7     N     0.65112   0.82570  -0.28959   0.00000  Uiso   1.00
C8     C     0.68259   0.79848  -0.26977   0.00000  Uiso   1.00
C9     C     0.74980   0.83379  -0.26663   0.00000  Uiso   1.00
C10    C     0.78273   0.80336  -0.24188   0.00000  Uiso   1.00
C11    C     0.84650   0.83605  -0.23376   0.00000  Uiso   1.00
C12    C     0.87772   0.89890  -0.25957   0.00000  Uiso   1.00
C13    C     0.84549   0.92920  -0.27403   0.00000  Uiso   1.00
C14    C     0.78168   0.89771  -0.28069   0.00000  Uiso   1.00
N15    N     0.88441   0.99379  -0.27645   0.00000  Uiso   1.00
C16    C     0.94514   1.00215  -0.26524   0.00000  Uiso   1.00
C17    C     0.94306   0.94557  -0.26056   0.00000  Uiso   1.00
H18    H     0.56270   0.70405  -0.24789   0.00000  Uiso   1.00
H19    H     0.59117   0.88416  -0.34481   0.00000  Uiso   1.00
H20    H     0.66056   0.74976  -0.25342   0.00000  Uiso   1.00
H21    H     0.75900   0.75457  -0.22250   0.00000  Uiso   1.00
H22    H     0.86900   0.81247  -0.19565   0.00000  Uiso   1.00
H23    H     0.75713   0.92201  -0.29519   0.00000  Uiso   1.00
C24    C     0.86450   1.03398  -0.34488   0.00000  Uiso   1.00
C25    C     0.83262   1.05228  -0.22086   0.00000  Uiso   1.00
C26    C     0.39391   0.71411  -0.27584   0.00000  Uiso   1.00
C27    C     0.38136   0.65384  -0.26971   0.00000  Uiso   1.00
N28    N     0.43601   0.65034  -0.24903   0.00000  Uiso   1.00
C29    C     0.44132   0.60843  -0.13932   0.00000  Uiso   1.00
C30    C     0.47341   0.57744  -0.21621   0.00000  Uiso   1.00
H31    H     0.47978   0.84183  -0.34927   0.00000  Uiso   1.00
H32    H     0.83079   1.00942  -0.43842   0.00000  Uiso   1.00
H33    H     0.90259   1.07341  -0.40451   0.00000  Uiso   1.00
H34    H     0.83446   1.09529  -0.25693   0.00000  Uiso   1.00
H35    H     0.85431   1.05851  -0.10357   0.00000  Uiso   1.00
H36    H     0.78402   1.01677  -0.20859   0.00000  Uiso   1.00
H37    H     0.39571   0.57362  -0.09603   0.00000  Uiso   1.00
H38    H     0.46754   0.63390  -0.03348   0.00000  Uiso   1.00
H39    H     0.52306   0.60350  -0.19220   0.00000  Uiso   1.00
H40    H     0.46650   0.57369  -0.34573   0.00000  Uiso   1.00
H41    H     0.45542   0.53106  -0.16622   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      1.392   .     A
C1     C6      1.402   .     A
C1     H31     1.074   .     S
C2     C3      1.381   .     A
C2     C26     1.457   .     S
C3     C4      1.399   .     A
C3     N28     1.436   .     S
C4     C5      1.416   .     A
C4     H18     1.075   .     S
C5     C6      1.410   .     A
C5     N7      1.438   .     S
C6     H19     1.083   .     S
N7     C8      1.300   .     D
C8     C9      1.476   .     S
C8     H20     1.080   .     S
C9     C10     1.407   .     A
C9     C14     1.408   .     A
C10    C11     1.401   .     A
C10    H21     1.083   .     S
C11    C12     1.396   .     A
C11    H22     1.062   .     S
C12    C13     1.378   .     A
C12    C17     1.477   .     S
C13    C14     1.401   .     A
C13    N15     1.427   .     S
C14    H23     1.079   .     S
N15    C16     1.448   .     S
N15    C24     1.464   .     S
C16    C17     1.409   .     A
C16    C17     1.423   3_675 A
C17    C16     1.423   2_765 A
C24    C25     1.533   .     S
C24    H32     1.103   .     S
C24    H33     1.105   .     S
C25    H34     1.110   .     S
C25    H35     1.110   .     S
C25    H36     1.108   .     S
C26    C27     1.397   .     A
C26    C27     1.412   2_665 A
C27    N28     1.442   .     S
C27    C26     1.412   3_565 A
N28    C29     1.469   .     S
C29    C30     1.531   .     S
C29    H37     1.109   .     S
C29    H38     1.112   .     S
C30    H39     1.109   .     S
C30    H40     1.110   .     S
C30    H41     1.111   .     S
