data_2
_audit_creation_date              2015-05-29
_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                    35.9183
_cell_length_b                    35.9183
_cell_length_c                    4.0536
_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    -0.23043   0.44731  -0.67222   0.00000  Uiso   1.00
C2     C    -0.25075   0.40370  -0.58419   0.00000  Uiso   1.00
C3     C    -0.22618   0.38456  -0.51360   0.00000  Uiso   1.00
C4     C    -0.18097   0.41020  -0.48737   0.00000  Uiso   1.00
C5     C    -0.15987   0.45459  -0.56606   0.00000  Uiso   1.00
C6     C    -0.18538   0.47260  -0.66228   0.00000  Uiso   1.00
C7     C    -0.11477   0.48076  -0.55588   0.00000  Uiso   1.00
N8     N    -0.08873   0.46399  -0.51399   0.00000  Uiso   1.00
C9     C    -0.04531   0.48301  -0.50350   0.00000  Uiso   1.00
H10    H    -0.16336   0.39679  -0.40995   0.00000  Uiso   1.00
H11    H    -0.17142   0.50435  -0.72692   0.00000  Uiso   1.00
C12    C    -0.29386   0.37205  -0.55150   0.00000  Uiso   1.00
C13    C    -0.29386   0.33282  -0.53153   0.00000  Uiso   1.00
N14    N    -0.25268   0.34174  -0.46829   0.00000  Uiso   1.00
C15    C    -0.23849   0.31442  -0.31821   0.00000  Uiso   1.00
C16    C    -0.20646   0.30433  -0.50032   0.00000  Uiso   1.00
H17    H    -0.24777   0.46070  -0.74822   0.00000  Uiso   1.00
H18    H    -0.26582   0.28431  -0.23919   0.00000  Uiso   1.00
H19    H    -0.22254   0.33083  -0.09134   0.00000  Uiso   1.00
H20    H    -0.19355   0.29057  -0.32537   0.00000  Uiso   1.00
H21    H    -0.17954   0.33282  -0.60704   0.00000  Uiso   1.00
H22    H    -0.22178   0.28105  -0.69672   0.00000  Uiso   1.00
C23    C    -0.02798   0.45540  -0.49914   0.00000  Uiso   1.00
C24    C     0.01676   0.47208  -0.49973   0.00000  Uiso   1.00
H25    H    -0.10146   0.51319  -0.58797   0.00000  Uiso   1.00
H26    H    -0.04792   0.42274  -0.49791   0.00000  Uiso   1.00
H27    H     0.02804   0.45103  -0.49793   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     H17     1.007   .     S
C2     C3      1.393   .     A
C2     C12     1.396   .     S
C3     C4      1.415   .     A
C3     N14     1.357   .     S
C4     C5      1.418   .     A
C4     H10     1.017   .     S
C5     C6      1.415   .     A
C5     C7      1.409   .     S
C6     H11     1.024   .     S
C7     N8      1.353   .     D
C7     H25     1.023   .     S
N8     C9      1.355   .     S
C9     C23     1.410   .     A
C9     C24     1.414   4_565 A
C12    C13     1.411   .     A
C12    C13     1.425   2_565 A
C13    N14     1.372   .     S
C13    C12     1.425   3_455 A
N14    C15     1.447   .     S
C15    C16     1.554   .     S
C15    H18     1.084   .     S
C15    H19     1.088   .     S
C16    H20     1.092   .     S
C16    H21     1.086   .     S
C16    H22     1.084   .     S
C23    C24     1.407   .     A
C23    H26     1.024   .     S
C24    C9      1.414   4_565 A
C24    H27     1.021   .     S
