data_cell\for\2
_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                    35.9675
_cell_length_b                    35.9675
_cell_length_c                    8.7685
_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     0.10365   0.11561  -0.32221   0.00000  Uiso   1.00
C2     C     0.08257   0.07158  -0.28582   0.00000  Uiso   1.00
C3     C     0.10749   0.05252  -0.25986   0.00000  Uiso   1.00
C4     C     0.15282   0.07764  -0.25081   0.00000  Uiso   1.00
C5     C     0.17403   0.12251  -0.27576   0.00000  Uiso   1.00
C6     C     0.14859   0.14104  -0.31275   0.00000  Uiso   1.00
C7     C     0.21905   0.14858  -0.26809   0.00000  Uiso   1.00
N8     N     0.24501   0.13164  -0.25293   0.00000  Uiso   1.00
C9     C     0.28834   0.15050  -0.24550   0.00000  Uiso   1.00
H10    H     0.17047   0.06342  -0.22559   0.00000  Uiso   1.00
H11    H     0.16257   0.17317  -0.33608   0.00000  Uiso   1.00
C12    C     0.03935   0.03927  -0.27270   0.00000  Uiso   1.00
C13    C     0.03987   0.00014  -0.26542   0.00000  Uiso   1.00
N14    N     0.08160   0.00953  -0.24638   0.00000  Uiso   1.00
C15    C     0.09889  -0.01799  -0.20971   0.00000  Uiso   1.00
C16    C     0.12153  -0.02576  -0.34664   0.00000  Uiso   1.00
H17    H     0.08747   0.12971  -0.36129   0.00000  Uiso   1.00
H18    H     0.07457  -0.04777  -0.15831   0.00000  Uiso   1.00
H19    H     0.12279  -0.00344  -0.11995   0.00000  Uiso   1.00
H20    H     0.12384  -0.05449  -0.32658   0.00000  Uiso   1.00
H21    H     0.15394   0.00117  -0.36271   0.00000  Uiso   1.00
H22    H     0.10379  -0.02979  -0.45188   0.00000  Uiso   1.00
C23    C     0.30557   0.12285  -0.24653   0.00000  Uiso   1.00
C24    C     0.35024   0.13940  -0.24323   0.00000  Uiso   1.00
C25    C     0.37884   0.18423  -0.23827   0.00000  Uiso   1.00
C26    C     0.36158   0.21184  -0.23408   0.00000  Uiso   1.00
C27    C     0.31691   0.19530  -0.23789   0.00000  Uiso   1.00
N28    N     0.42224   0.20316  -0.23820   0.00000  Uiso   1.00
C29    C     0.44839   0.18649  -0.25584   0.00000  Uiso   1.00
C30    C     0.49347   0.21250  -0.25457   0.00000  Uiso   1.00
C31    C     0.51926   0.19465  -0.29697   0.00000  Uiso   1.00
C32    C     0.56433   0.21973  -0.29657   0.00000  Uiso   1.00
C33    C     0.58441   0.26286  -0.24938   0.00000  Uiso   1.00
C34    C     0.55962   0.28185  -0.21882   0.00000  Uiso   1.00
C35    C     0.51433   0.25662  -0.21502   0.00000  Uiso   1.00
N36    N     0.58579   0.32453  -0.19583   0.00000  Uiso   1.00
C37    C     0.62713   0.33356  -0.21980   0.00000  Uiso   1.00
C38    C     0.62736   0.29450  -0.22928   0.00000  Uiso   1.00
C39    C     0.57056   0.35254  -0.14195   0.00000  Uiso   1.00
C40    C     0.54381   0.36153  -0.25986   0.00000  Uiso   1.00
H41    H     0.23237   0.18114  -0.27676   0.00000  Uiso   1.00
H42    H     0.28562   0.09026  -0.25060   0.00000  Uiso   1.00
H43    H     0.36142   0.11831  -0.24462   0.00000  Uiso   1.00
H44    H     0.38152   0.24441  -0.22907   0.00000  Uiso   1.00
H45    H     0.30570   0.21636  -0.23516   0.00000  Uiso   1.00
H46    H     0.43517   0.15421  -0.27342   0.00000  Uiso   1.00
H47    H     0.50547   0.16319  -0.32986   0.00000  Uiso   1.00
H48    H     0.58172   0.20654  -0.33421   0.00000  Uiso   1.00
H49    H     0.49659   0.27030  -0.18393   0.00000  Uiso   1.00
H50    H     0.59722   0.38270  -0.10115   0.00000  Uiso   1.00
H51    H     0.55069   0.33813  -0.04076   0.00000  Uiso   1.00
H52    H     0.50996   0.33711  -0.25483   0.00000  Uiso   1.00
H53    H     0.55519   0.36214  -0.37567   0.00000  Uiso   1.00
H54    H     0.54626   0.39245  -0.23557   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      1.409   .     A
C1     C6      1.406   .     A
C1     H17     1.004   .     S
C2     C3      1.392   .     A
C2     C12     1.405   .     S
C3     C4      1.417   .     A
C3     N14     1.353   .     S
C4     C5      1.415   .     A
C4     H10     1.019   .     S
C5     C6      1.413   .     A
C5     C7      1.410   .     S
C6     H11     1.024   .     S
C7     N8      1.353   .     D
C7     H41     1.023   .     S
N8     C9      1.355   .     S
C9     C23     1.410   .     A
C9     C27     1.414   .     A
C12    C13     1.418   .     A
C12    C13     1.430   2     A
C13    N14     1.374   .     S
C13    C12     1.430   3     A
N14    C15     1.444   .     S
C15    C16     1.553   .     S
C15    H18     1.086   .     S
C15    H19     1.087   .     S
C16    H20     1.092   .     S
C16    H21     1.090   .     S
C16    H22     1.090   .     S
C23    C24     1.407   .     A
C23    H42     1.024   .     S
C24    C25     1.415   .     A
C24    H43     1.021   .     S
C25    C26     1.411   .     A
C25    N28     1.355   .     S
C26    C27     1.407   .     A
C26    H44     1.024   .     S
C27    H45     1.021   .     S
N28    C29     1.353   .     D
C29    C30     1.410   .     S
C29    H46     1.023   .     S
C30    C31     1.416   .     A
C30    C35     1.418   .     A
C31    C32     1.407   .     A
C31    H47     1.024   .     S
C32    C33     1.407   .     A
C32    H48     1.011   .     S
C33    C34     1.394   .     A
C33    C38     1.398   .     S
C34    C35     1.414   .     A
C34    N36     1.356   .     S
C35    H49     1.018   .     S
N36    C37     1.370   .     S
N36    C39     1.446   .     S
C37    C38     1.412   .     A
C37    C38     1.425   3_665 A
C38    C37     1.425   2_655 A
C39    C40     1.553   .     S
C39    H50     1.088   .     S
C39    H51     1.094   .     S
C40    H52     1.089   .     S
C40    H53     1.091   .     S
C40    H54     1.092   .     S
