# 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    -0.49772  -0.57112   0.55534   0.00000  Uiso   1.00
C2     C    -0.45838  -0.54726   0.54631   0.00000  Uiso   1.00
C3     C    -0.45832  -0.50112   0.54654   0.00000  Uiso   1.00
C4     C    -0.49735  -0.47696   0.55534   0.00000  Uiso   1.00
C5     C    -0.53662  -0.50086   0.56408   0.00000  Uiso   1.00
C6     C    -0.53688  -0.54699   0.56428   0.00000  Uiso   1.00
H7     H    -0.42795  -0.56526   0.53898   0.00000  Uiso   1.00
H8     H    -0.42788  -0.48309   0.53938   0.00000  Uiso   1.00
H9     H    -0.56692  -0.48262   0.57128   0.00000  Uiso   1.00
H10    H    -0.56745  -0.56476   0.57164   0.00000  Uiso   1.00
C11    C    -0.33792  -0.29096   0.52861   0.00000  Uiso   1.00
C12    C    -0.37765  -0.26776   0.53531   0.00000  Uiso   1.00
C13    C    -0.41725  -0.29089   0.54208   0.00000  Uiso   1.00
C14    C    -0.41762  -0.33759   0.54218   0.00000  Uiso   1.00
C15    C    -0.37755  -0.36066   0.53538   0.00000  Uiso   1.00
C16    C    -0.33802  -0.33742   0.52868   0.00000  Uiso   1.00
H17    H    -0.44825  -0.27319   0.54731   0.00000  Uiso   1.00
H18    H    -0.37795  -0.39672   0.53554   0.00000  Uiso   1.00
H19    H    -0.37775  -0.23159   0.53531   0.00000  Uiso   1.00
H20    H    -0.30715  -0.35562   0.52348   0.00000  Uiso   1.00
C21    C    -0.49718  -0.42786   0.55558   0.00000  Uiso   1.00
N22    N    -0.53602  -0.40679   0.56261   0.00000  Uiso   1.00
C23    C    -0.53432  -0.36229   0.56268   0.00000  Uiso   1.00
N24    N    -0.49702  -0.33856   0.55624   0.00000  Uiso   1.00
C25    C    -0.45982  -0.36229   0.54941   0.00000  Uiso   1.00
N26    N    -0.45828  -0.40686   0.54881   0.00000  Uiso   1.00
C27    C    -0.65592  -0.29086   0.58474   0.00000  Uiso   1.00
C28    C    -0.65602  -0.33732   0.58378   0.00000  Uiso   1.00
C29    C    -0.61658  -0.36056   0.57661   0.00000  Uiso   1.00
C30    C    -0.57642  -0.33752   0.57031   0.00000  Uiso   1.00
C31    C    -0.57658  -0.29082   0.57131   0.00000  Uiso   1.00
C32    C    -0.61608  -0.26769   0.57851   0.00000  Uiso   1.00
H33    H    -0.61632  -0.39662   0.57578   0.00000  Uiso   1.00
H34    H    -0.54548  -0.27319   0.56644   0.00000  Uiso   1.00
H35    H    -0.68695  -0.35549   0.58861   0.00000  Uiso   1.00
H36    H    -0.61585  -0.23152   0.57924   0.00000  Uiso   1.00
H37    H    -0.30702  -0.27286   0.52334   0.00000  Uiso   1.00
H38    H    -0.68675  -0.27272   0.59034   0.00000  Uiso   1.00
N39    N    -0.49782  -0.61799   0.55554   0.00000  Uiso   1.00
C40    C    -0.53648  -0.64222   0.54251   0.00000  Uiso   1.00
C41    C    -0.45928  -0.64216   0.56908   0.00000  Uiso   1.00
C42    C    -0.55105  -0.67852   0.56794   0.00000  Uiso   1.00
C43    C    -0.58845  -0.70262   0.55488   0.00000  Uiso   1.00
C44    C    -0.61208  -0.69059   0.51671   0.00000  Uiso   1.00
C45    C    -0.59772  -0.65436   0.49144   0.00000  Uiso   1.00
C46    C    -0.55998  -0.63042   0.50394   0.00000  Uiso   1.00
C47    C    -0.44465  -0.67876   0.54411   0.00000  Uiso   1.00
C48    C    -0.40735  -0.70276   0.55768   0.00000  Uiso   1.00
C49    C    -0.38392  -0.69036   0.59584   0.00000  Uiso   1.00
C50    C    -0.39842  -0.65382   0.62064   0.00000  Uiso   1.00
C51    C    -0.43602  -0.62999   0.60764   0.00000  Uiso   1.00
H52    H    -0.53282  -0.68769   0.59774   0.00000  Uiso   1.00
H53    H    -0.59942  -0.73069   0.57491   0.00000  Uiso   1.00
H54    H    -0.64138  -0.70932   0.50671   0.00000  Uiso   1.00
H55    H    -0.61565  -0.64482   0.46151   0.00000  Uiso   1.00
H56    H    -0.54858  -0.60246   0.48411   0.00000  Uiso   1.00
H57    H    -0.46272  -0.68822   0.51431   0.00000  Uiso   1.00
H58    H    -0.39635  -0.73109   0.53801   0.00000  Uiso   1.00
H59    H    -0.35475  -0.70902   0.60621   0.00000  Uiso   1.00
H60    H    -0.38065  -0.64399   0.65061   0.00000  Uiso   1.00
H61    H    -0.44752  -0.60179   0.62711   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      1.407   .     D
C1     N39     1.406   .     S
C1     C6      1.406   .     S
C2     H7      1.083   .     S
C2     C3      1.384   .     S
C3     H8      1.083   .     S
C3     C4      1.402   .     D
C4     C21     1.473   .     S
C4     C5      1.404   .     S
C5     C6      1.384   .     D
C5     H9      1.083   .     S
C6     H10     1.083   .     S
C11    H37     1.086   .     S
C11    C16     1.394   .     D
C11    C12     1.395   .     S
C12    H19     1.085   .     S
C12    C13     1.391   .     D
C13    C14     1.401   .     S
C13    H17     1.082   .     S
C14    C15     1.402   .     D
C14    C25     1.483   .     S
C15    C16     1.390   .     S
C15    H18     1.082   .     S
C16    H20     1.086   .     S
C21    N26     1.342   .     D
C21    N22     1.342   .     S
N22    C23     1.336   .     D
C23    N24     1.340   .     S
C23    C30     1.483   .     S
N24    C25     1.340   .     D
C25    N26     1.338   .     S
C27    C32     1.395   .     S
C27    C28     1.394   .     D
C27    H38     1.086   .     S
C28    C29     1.390   .     S
C28    H35     1.086   .     S
C29    C30     1.402   .     D
C29    H33     1.082   .     S
C30    C31     1.401   .     S
C31    H34     1.082   .     S
C31    C32     1.390   .     D
C32    H36     1.085   .     S
N39    C40     1.424   .     S
N39    C41     1.424   .     S
C40    C46     1.400   .     D
C40    C42     1.400   .     S
C41    C47     1.400   .     S
C41    C51     1.400   .     D
C42    C43     1.391   .     D
C42    H52     1.084   .     S
C43    C44     1.394   .     S
C43    H53     1.086   .     S
C44    C45     1.394   .     D
C44    H54     1.086   .     S
C45    H55     1.085   .     S
C45    C46     1.392   .     S
C46    H56     1.084   .     S
C47    H57     1.083   .     S
C47    C48     1.391   .     D
C48    H58     1.086   .     S
C48    C49     1.394   .     S
C49    H59     1.084   .     S
C49    C50     1.394   .     D
C50    C51     1.391   .     S
C50    H60     1.086   .     S
C51    H61     1.084   .     S
