# 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     0.47219   0.49201   0.47924   0.00000  Uiso   1.00
C2     C     0.43442   0.46781   0.49261   0.00000  Uiso   1.00
C3     C     0.43432   0.42154   0.49208   0.00000  Uiso   1.00
C4     C     0.47205   0.39788   0.47804   0.00000  Uiso   1.00
C5     C     0.50989   0.42184   0.46481   0.00000  Uiso   1.00
C6     C     0.50992   0.46804   0.46548   0.00000  Uiso   1.00
H7     H     0.40509   0.40324   0.50268   0.00000  Uiso   1.00
H8     H     0.53905   0.40371   0.45368   0.00000  Uiso   1.00
C9     C     0.47215   0.54134   0.47924   0.00000  Uiso   1.00
C10    C     0.50992   0.56554   0.49254   0.00000  Uiso   1.00
C11    C     0.51002   0.61178   0.49204   0.00000  Uiso   1.00
C12    C     0.47225   0.63548   0.47808   0.00000  Uiso   1.00
C13    C     0.43439   0.61151   0.46488   0.00000  Uiso   1.00
C14    C     0.43435   0.56531   0.46554   0.00000  Uiso   1.00
H15    H     0.40515   0.48548   0.50434   0.00000  Uiso   1.00
H16    H     0.53922   0.48594   0.45411   0.00000  Uiso   1.00
H17    H     0.53919   0.54788   0.50424   0.00000  Uiso   1.00
H18    H     0.53925   0.63011   0.50261   0.00000  Uiso   1.00
H19    H     0.40522   0.62964   0.45378   0.00000  Uiso   1.00
H20    H     0.40505   0.54741   0.45421   0.00000  Uiso   1.00
C21    C     0.62392   0.21328   0.41894   0.00000  Uiso   1.00
C22    C     0.62395   0.25974   0.42058   0.00000  Uiso   1.00
C23    C     0.58619   0.28254   0.43471   0.00000  Uiso   1.00
C24    C     0.54782   0.25911   0.44748   0.00000  Uiso   1.00
C25    C     0.54805   0.21244   0.44578   0.00000  Uiso   1.00
C26    C     0.58589   0.18971   0.43158   0.00000  Uiso   1.00
C27    C     0.50755   0.28341   0.46254   0.00000  Uiso   1.00
N28    N     0.47185   0.25941   0.47454   0.00000  Uiso   1.00
C29    C     0.43622   0.28274   0.48788   0.00000  Uiso   1.00
N30    N     0.43475   0.32734   0.48961   0.00000  Uiso   1.00
C31    C     0.47192   0.34858   0.47698   0.00000  Uiso   1.00
N32    N     0.50909   0.32798   0.46324   0.00000  Uiso   1.00
H33    H     0.58589   0.31861   0.43608   0.00000  Uiso   1.00
H34    H     0.51839   0.19444   0.45561   0.00000  Uiso   1.00
H35    H     0.65349   0.27818   0.41078   0.00000  Uiso   1.00
H36    H     0.58572   0.15358   0.43038   0.00000  Uiso   1.00
C37    C     0.31965   0.21034   0.52704   0.00000  Uiso   1.00
C38    C     0.35769   0.18751   0.51311   0.00000  Uiso   1.00
C39    C     0.39555   0.21098   0.50041   0.00000  Uiso   1.00
C40    C     0.39589   0.25771   0.50144   0.00000  Uiso   1.00
C41    C     0.35752   0.28038   0.51551   0.00000  Uiso   1.00
C42    C     0.31969   0.25681   0.52821   0.00000  Uiso   1.00
H43    H     0.42525   0.19358   0.48954   0.00000  Uiso   1.00
H44    H     0.35785   0.31648   0.51628   0.00000  Uiso   1.00
H45    H     0.35779   0.15138   0.51218   0.00000  Uiso   1.00
H46    H     0.29015   0.27471   0.53901   0.00000  Uiso   1.00
C47    C     0.62465   0.82301   0.52708   0.00000  Uiso   1.00
C48    C     0.58665   0.84584   0.51311   0.00000  Uiso   1.00
C49    C     0.54875   0.82238   0.50041   0.00000  Uiso   1.00
C50    C     0.54845   0.77564   0.50148   0.00000  Uiso   1.00
C51    C     0.58679   0.75298   0.51554   0.00000  Uiso   1.00
C52    C     0.62462   0.77654   0.52824   0.00000  Uiso   1.00
H53    H     0.51909   0.83978   0.48951   0.00000  Uiso   1.00
H54    H     0.58642   0.71691   0.51634   0.00000  Uiso   1.00
H55    H     0.58655   0.88198   0.51214   0.00000  Uiso   1.00
H56    H     0.65412   0.75864   0.53908   0.00000  Uiso   1.00
C57    C     0.47239   0.68478   0.47701   0.00000  Uiso   1.00
N58    N     0.43522   0.70538   0.46328   0.00000  Uiso   1.00
C59    C     0.43675   0.74994   0.46258   0.00000  Uiso   1.00
N60    N     0.47245   0.77394   0.47458   0.00000  Uiso   1.00
C61    C     0.50809   0.75061   0.48791   0.00000  Uiso   1.00
N62    N     0.50955   0.70601   0.48964   0.00000  Uiso   1.00
C63    C     0.32039   0.82008   0.41898   0.00000  Uiso   1.00
C64    C     0.32039   0.77361   0.42054   0.00000  Uiso   1.00
C65    C     0.35815   0.75078   0.43471   0.00000  Uiso   1.00
C66    C     0.39645   0.77424   0.44751   0.00000  Uiso   1.00
C67    C     0.39622   0.82091   0.44588   0.00000  Uiso   1.00
C68    C     0.35839   0.84364   0.43168   0.00000  Uiso   1.00
H69    H     0.35845   0.71474   0.43601   0.00000  Uiso   1.00
H70    H     0.42589   0.83891   0.45578   0.00000  Uiso   1.00
H71    H     0.29085   0.75514   0.41068   0.00000  Uiso   1.00
H72    H     0.35855   0.87978   0.43051   0.00000  Uiso   1.00
H73    H     0.65342   0.19548   0.40788   0.00000  Uiso   1.00
H74    H     0.29009   0.19198   0.53694   0.00000  Uiso   1.00
H75    H     0.65422   0.84138   0.53698   0.00000  Uiso   1.00
H76    H     0.29089   0.83788   0.40794   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     C6      1.403   .     S
C1     C9      1.480   .     S
C1     C2      1.404   .     D
C2     C3      1.388   .     S
C2     H15     1.084   .     S
C3     C4      1.401   .     D
C3     H7      1.082   .     S
C4     C5      1.401   .     S
C4     C31     1.479   .     S
C5     H8      1.083   .     S
C5     C6      1.386   .     D
C6     H16     1.085   .     S
C9     C14     1.404   .     D
C9     C10     1.404   .     S
C10    C11     1.387   .     D
C10    H17     1.084   .     S
C11    C12     1.402   .     S
C11    H18     1.083   .     S
C12    C13     1.402   .     D
C12    C57     1.479   .     S
C13    H19     1.083   .     S
C13    C14     1.386   .     S
C14    H20     1.085   .     S
C21    H73     1.086   .     S
C21    C22     1.395   .     D
C21    C26     1.395   .     S
C22    H35     1.085   .     S
C22    C23     1.390   .     S
C23    H33     1.083   .     S
C23    C24     1.402   .     D
C24    C25     1.401   .     S
C24    C27     1.482   .     S
C25    C26     1.391   .     D
C25    H34     1.082   .     S
C26    H36     1.085   .     S
C27    N32     1.338   .     S
C27    N28     1.340   .     D
N28    C29     1.339   .     S
C29    N30     1.340   .     D
C29    C40     1.481   .     S
N30    C31     1.339   .     S
C31    N32     1.340   .     D
C37    C38     1.395   .     D
C37    C42     1.394   .     S
C37    H74     1.086   .     S
C38    C39     1.390   .     S
C38    H45     1.084   .     S
C39    H43     1.083   .     S
C39    C40     1.402   .     D
C40    C41     1.402   .     S
C41    H44     1.083   .     S
C41    C42     1.390   .     D
C42    H46     1.086   .     S
C47    C48     1.394   .     D
C47    C52     1.394   .     S
C47    H75     1.086   .     S
C48    C49     1.391   .     S
C48    H55     1.084   .     S
C49    H53     1.082   .     S
C49    C50     1.402   .     D
C50    C61     1.482   .     S
C50    C51     1.401   .     S
C51    H54     1.082   .     S
C51    C52     1.390   .     D
C52    H56     1.085   .     S
C57    N58     1.340   .     D
C57    N62     1.339   .     S
N58    C59     1.338   .     S
C59    C66     1.482   .     S
C59    N60     1.340   .     D
N60    C61     1.339   .     S
C61    N62     1.340   .     D
C63    H76     1.085   .     S
C63    C64     1.395   .     S
C63    C68     1.394   .     D
C64    H71     1.086   .     S
C64    C65     1.391   .     D
C65    H69     1.082   .     S
C65    C66     1.401   .     S
C66    C67     1.401   .     D
C67    C68     1.391   .     S
C67    H70     1.083   .     S
C68    H72     1.085   .     S
