# Electronic Supplementary Material (ESI) for Physical Chemistry Chemical Physics.
# This journal is © the Owner Societies 2014

data_3D\Atomistic
_audit_creation_date              2012-09-24
_audit_creation_method            'Materials Studio'
_symmetry_space_group_name_H-M    'P1'
_symmetry_Int_Tables_number       1
_symmetry_cell_setting            triclinic
loop_
_symmetry_equiv_pos_as_xyz
  x,y,z
_cell_length_a                    30.0000
_cell_length_b                    30.0000
_cell_length_c                    30.0000
_cell_angle_alpha                 90.0000
_cell_angle_beta                  90.0000
_cell_angle_gamma                 90.0000
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     0.50264   0.49513   0.44461   0.00000  Uiso   1.00
C2     C     0.54027   0.51940   0.43131   0.00000  Uiso   1.00
C3     C     0.53997   0.56563   0.43214   0.00000  Uiso   1.00
C4     C     0.50214   0.58926   0.44618   0.00000  Uiso   1.00
C5     C     0.46461   0.56473   0.45961   0.00000  Uiso   1.00
C6     C     0.46481   0.51850   0.45888   0.00000  Uiso   1.00
H7     H     0.56951   0.50153   0.42001   0.00000  Uiso   1.00
H8     H     0.56907   0.58380   0.42074   0.00000  Uiso   1.00
H9     H     0.43527   0.58223   0.47148   0.00000  Uiso   1.00
H10    H     0.43571   0.49993   0.46948   0.00000  Uiso   1.00
C11    C     0.65504   0.31166   0.38324   0.00000  Uiso   1.00
C12    C     0.65467   0.35813   0.38471   0.00000  Uiso   1.00
C13    C     0.61691   0.38070   0.39934   0.00000  Uiso   1.00
C14    C     0.57897   0.35696   0.41271   0.00000  Uiso   1.00
C15    C     0.57957   0.31026   0.41118   0.00000  Uiso   1.00
C16    C     0.61741   0.28783   0.39651   0.00000  Uiso   1.00
C17    C     0.53867   0.38096   0.42828   0.00000  Uiso   1.00
N18    N     0.50327   0.35670   0.44058   0.00000  Uiso   1.00
C19    C     0.46764   0.37976   0.45438   0.00000  Uiso   1.00
N20    N     0.46591   0.42433   0.45631   0.00000  Uiso   1.00
C21    C     0.50284   0.44583   0.44334   0.00000  Uiso   1.00
N22    N     0.53997   0.42553   0.42914   0.00000  Uiso   1.00
H23    H     0.61631   0.41673   0.40058   0.00000  Uiso   1.00
H24    H     0.55021   0.29206   0.42154   0.00000  Uiso   1.00
H25    H     0.68387   0.37683   0.37441   0.00000  Uiso   1.00
H26    H     0.61754   0.25166   0.39544   0.00000  Uiso   1.00
C27    C     0.35191   0.30650   0.49444   0.00000  Uiso   1.00
C28    C     0.38981   0.28396   0.47978   0.00000  Uiso   1.00
C29    C     0.42744   0.30770   0.46678   0.00000  Uiso   1.00
C30    C     0.42757   0.35440   0.46828   0.00000  Uiso   1.00
C31    C     0.38934   0.37680   0.48308   0.00000  Uiso   1.00
C32    C     0.35177   0.35296   0.49608   0.00000  Uiso   1.00
H33    H     0.45701   0.29050   0.45531   0.00000  Uiso   1.00
H34    H     0.38957   0.41286   0.48418   0.00000  Uiso   1.00
H35    H     0.39004   0.24783   0.47848   0.00000  Uiso   1.00
H36    H     0.32234   0.37063   0.50744   0.00000  Uiso   1.00
C37    C     0.65514   0.78220   0.50281   0.00000  Uiso   1.00
C38    C     0.63174   0.79563   0.46498   0.00000  Uiso   1.00
C39    C     0.59424   0.77206   0.45111   0.00000  Uiso   1.00
C40    C     0.57941   0.73456   0.47474   0.00000  Uiso   1.00
C41    C     0.60324   0.72143   0.51271   0.00000  Uiso   1.00
C42    C     0.64071   0.74500   0.52661   0.00000  Uiso   1.00
H43    H     0.57674   0.78223   0.42114   0.00000  Uiso   1.00
H44    H     0.59177   0.69303   0.53198   0.00000  Uiso   1.00
H45    H     0.64284   0.82436   0.44604   0.00000  Uiso   1.00
H46    H     0.65854   0.73443   0.55631   0.00000  Uiso   1.00
C47    C     0.50167   0.63866   0.44651   0.00000  Uiso   1.00
C48    C     0.46397   0.66210   0.43221   0.00000  Uiso   1.00
C49    C     0.46327   0.70870   0.43131   0.00000  Uiso   1.00
C50    C     0.50131   0.73190   0.44518   0.00000  Uiso   1.00
C51    C     0.53951   0.70943   0.45974   0.00000  Uiso   1.00
C52    C     0.53921   0.66280   0.46021   0.00000  Uiso   1.00
C53    C     0.34684   0.77883   0.38611   0.00000  Uiso   1.00
C54    C     0.34257   0.74156   0.41354   0.00000  Uiso   1.00
C55    C     0.38027   0.71890   0.42821   0.00000  Uiso   1.00
C56    C     0.42307   0.73300   0.41578   0.00000  Uiso   1.00
C57    C     0.42691   0.77053   0.38824   0.00000  Uiso   1.00
C58    C     0.38921   0.79320   0.37354   0.00000  Uiso   1.00
H59    H     0.37664   0.69043   0.45024   0.00000  Uiso   1.00
H60    H     0.45967   0.78146   0.37754   0.00000  Uiso   1.00
H61    H     0.30974   0.73026   0.42378   0.00000  Uiso   1.00
H62    H     0.39287   0.82203   0.35198   0.00000  Uiso   1.00
H63    H     0.68454   0.29410   0.37181   0.00000  Uiso   1.00
H64    H     0.32254   0.28793   0.50461   0.00000  Uiso   1.00
H65    H     0.68434   0.80056   0.51364   0.00000  Uiso   1.00
H66    H     0.31744   0.79650   0.37468   0.00000  Uiso   1.00
H67    H     0.43537   0.64376   0.41981   0.00000  Uiso   1.00
H68    H     0.50057   0.76800   0.44621   0.00000  Uiso   1.00
H69    H     0.56864   0.64503   0.47138   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      1.401   .     S
C1     C21     1.480   .     S
C1     C6      1.401   .     D
C2     H7      1.082   .     S
C2     C3      1.387   .     D
C3     H8      1.084   .     S
C3     C4      1.403   .     S
C4     C47     1.482   .     S
C4     C5      1.404   .     D
C5     C6      1.387   .     S
C5     H9      1.085   .     S
C6     H10     1.083   .     S
C11    H63     1.086   .     S
C11    C12     1.395   .     D
C11    C16     1.394   .     S
C12    H25     1.085   .     S
C12    C13     1.391   .     S
C13    H23     1.082   .     S
C13    C14     1.401   .     D
C14    C15     1.402   .     S
C14    C17     1.483   .     S
C15    C16     1.391   .     D
C15    H24     1.082   .     S
C16    H26     1.085   .     S
C17    N22     1.338   .     S
C17    N18     1.339   .     D
N18    C19     1.339   .     S
C19    N20     1.339   .     D
C19    C30     1.483   .     S
N20    C21     1.340   .     S
C21    N22     1.339   .     D
C27    C28     1.394   .     D
C27    C32     1.395   .     S
C27    H64     1.086   .     S
C28    C29     1.391   .     S
C28    H35     1.085   .     S
C29    H33     1.082   .     S
C29    C30     1.402   .     D
C30    C31     1.402   .     S
C31    H34     1.083   .     S
C31    C32     1.390   .     D
C32    H36     1.085   .     S
C37    C38     1.394   .     D
C37    H65     1.085   .     S
C37    C42     1.394   .     S
C38    H45     1.085   .     S
C38    C39     1.392   .     S
C39    H43     1.085   .     S
C39    C40     1.402   .     D
C40    C51     1.485   .     S
C40    C41     1.401   .     S
C41    C42     1.392   .     D
C41    H44     1.086   .     S
C42    H46     1.087   .     S
C47    C48     1.399   .     D
C47    C52     1.400   .     S
C48    H67     1.085   .     S
C48    C49     1.398   .     S
C49    C56     1.484   .     S
C49    C50     1.400   .     D
C50    H68     1.084   .     S
C50    C51     1.399   .     S
C51    C52     1.399   .     D
C52    H69     1.084   .     S
C53    C58     1.394   .     D
C53    H66     1.085   .     S
C53    C54     1.394   .     S
C54    H61     1.086   .     S
C54    C55     1.391   .     D
C55    C56     1.402   .     S
C55    H59     1.085   .     S
C56    C57     1.401   .     D
C57    C58     1.391   .     S
C57    H60     1.085   .     S
C58    H62     1.086   .     S
