# 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     0.48806   0.50156   0.47321   0.00000  Uiso   1.00
C2     C     0.52836   0.52523   0.47324   0.00000  Uiso   1.00
C3     C     0.52846   0.57143   0.47328   0.00000  Uiso   1.00
C4     C     0.48826   0.59523   0.47324   0.00000  Uiso   1.00
C5     C     0.44796   0.57156   0.47321   0.00000  Uiso   1.00
C6     C     0.44786   0.52536   0.47318   0.00000  Uiso   1.00
H7     H     0.55942   0.50686   0.47324   0.00000  Uiso   1.00
H8     H     0.55959   0.58966   0.47328   0.00000  Uiso   1.00
H9     H     0.41689   0.58993   0.47318   0.00000  Uiso   1.00
H10    H     0.41672   0.50709   0.47318   0.00000  Uiso   1.00
C11    C     0.64956   0.31556   0.47228   0.00000  Uiso   1.00
C12    C     0.64942   0.36206   0.47224   0.00000  Uiso   1.00
C13    C     0.60929   0.38523   0.47248   0.00000  Uiso   1.00
C14    C     0.56869   0.36209   0.47274   0.00000  Uiso   1.00
C15    C     0.56909   0.31536   0.47278   0.00000  Uiso   1.00
C16    C     0.60929   0.29229   0.47254   0.00000  Uiso   1.00
C17    C     0.52589   0.38673   0.47298   0.00000  Uiso   1.00
N18    N     0.48806   0.36303   0.47314   0.00000  Uiso   1.00
C19    C     0.45016   0.38663   0.47331   0.00000  Uiso   1.00
N20    N     0.44856   0.43126   0.47334   0.00000  Uiso   1.00
C21    C     0.48799   0.45216   0.47318   0.00000  Uiso   1.00
N22    N     0.52742   0.43133   0.47298   0.00000  Uiso   1.00
H23    H     0.60882   0.42129   0.47244   0.00000  Uiso   1.00
H24    H     0.53769   0.29759   0.47298   0.00000  Uiso   1.00
H25    H     0.68066   0.38026   0.47204   0.00000  Uiso   1.00
H26    H     0.60926   0.25613   0.47258   0.00000  Uiso   1.00
C27    C     0.32659   0.31526   0.47391   0.00000  Uiso   1.00
C28    C     0.36692   0.29209   0.47361   0.00000  Uiso   1.00
C29    C     0.40706   0.31519   0.47344   0.00000  Uiso   1.00
C30    C     0.40739   0.36193   0.47354   0.00000  Uiso   1.00
C31    C     0.36676   0.38499   0.47384   0.00000  Uiso   1.00
C32    C     0.32666   0.36176   0.47401   0.00000  Uiso   1.00
H33    H     0.43852   0.29749   0.47321   0.00000  Uiso   1.00
H34    H     0.36712   0.42106   0.47391   0.00000  Uiso   1.00
H35    H     0.36699   0.25593   0.47354   0.00000  Uiso   1.00
H36    H     0.29539   0.37993   0.47428   0.00000  Uiso   1.00
C37    C     0.64966   0.78156   0.47404   0.00000  Uiso   1.00
C38    C     0.60936   0.80473   0.47384   0.00000  Uiso   1.00
C39    C     0.56919   0.78159   0.47364   0.00000  Uiso   1.00
C40    C     0.56889   0.73486   0.47364   0.00000  Uiso   1.00
C41    C     0.60952   0.71183   0.47384   0.00000  Uiso   1.00
C42    C     0.64962   0.73506   0.47404   0.00000  Uiso   1.00
H43    H     0.53776   0.79929   0.47348   0.00000  Uiso   1.00
H44    H     0.60916   0.67576   0.47384   0.00000  Uiso   1.00
H45    H     0.60926   0.84089   0.47384   0.00000  Uiso   1.00
H46    H     0.68089   0.71693   0.47421   0.00000  Uiso   1.00
C47    C     0.48829   0.64463   0.47324   0.00000  Uiso   1.00
N48    N     0.44886   0.66546   0.47308   0.00000  Uiso   1.00
C49    C     0.45039   0.71006   0.47311   0.00000  Uiso   1.00
N50    N     0.48822   0.73376   0.47328   0.00000  Uiso   1.00
C51    C     0.52612   0.71016   0.47344   0.00000  Uiso   1.00
N52    N     0.52772   0.66553   0.47341   0.00000  Uiso   1.00
C53    C     0.32672   0.78119   0.47254   0.00000  Uiso   1.00
C54    C     0.32686   0.73473   0.47248   0.00000  Uiso   1.00
C55    C     0.36699   0.71156   0.47264   0.00000  Uiso   1.00
C56    C     0.40759   0.73469   0.47291   0.00000  Uiso   1.00
C57    C     0.40719   0.78143   0.47298   0.00000  Uiso   1.00
C58    C     0.36699   0.80446   0.47278   0.00000  Uiso   1.00
H59    H     0.36746   0.67546   0.47261   0.00000  Uiso   1.00
H60    H     0.43859   0.79916   0.47318   0.00000  Uiso   1.00
H61    H     0.29562   0.71649   0.47224   0.00000  Uiso   1.00
H62    H     0.36702   0.84063   0.47284   0.00000  Uiso   1.00
H63    H     0.68092   0.29753   0.47211   0.00000  Uiso   1.00
H64    H     0.29529   0.29716   0.47408   0.00000  Uiso   1.00
H65    H     0.68099   0.79966   0.47421   0.00000  Uiso   1.00
H66    H     0.29536   0.79923   0.47238   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     C21     1.482   .     S
C1     C6      1.402   .     D
C1     C2      1.402   .     S
C2     H7      1.083   .     S
C2     C3      1.386   .     D
C3     C4      1.402   .     S
C3     H8      1.082   .     S
C4     C5      1.402   .     D
C4     C47     1.482   .     S
C5     H9      1.083   .     S
C5     C6      1.386   .     S
C6     H10     1.083   .     S
C11    H63     1.085   .     S
C11    C12     1.395   .     D
C11    C16     1.395   .     S
C12    H25     1.084   .     S
C12    C13     1.390   .     S
C13    H23     1.082   .     S
C13    C14     1.402   .     D
C14    C15     1.402   .     S
C14    C17     1.481   .     S
C15    C16     1.390   .     D
C15    H24     1.082   .     S
C16    H26     1.085   .     S
C17    N22     1.339   .     S
C17    N18     1.339   .     D
N18    C19     1.339   .     S
C19    N20     1.340   .     D
C19    C30     1.482   .     S
N20    C21     1.339   .     S
C21    N22     1.338   .     D
C27    C28     1.395   .     D
C27    C32     1.395   .     S
C27    H64     1.085   .     S
C28    C29     1.389   .     S
C28    H35     1.085   .     S
C29    H33     1.083   .     S
C29    C30     1.402   .     D
C30    C31     1.402   .     S
C31    H34     1.082   .     S
C31    C32     1.390   .     D
C32    H36     1.085   .     S
C37    C38     1.395   .     D
C37    C42     1.395   .     S
C37    H65     1.086   .     S
C38    C39     1.391   .     S
C38    H45     1.085   .     S
C39    H43     1.082   .     S
C39    C40     1.402   .     D
C40    C51     1.482   .     S
C40    C41     1.401   .     S
C41    H44     1.082   .     S
C41    C42     1.390   .     D
C42    H46     1.084   .     S
C47    N48     1.338   .     D
C47    N52     1.339   .     S
N48    C49     1.339   .     S
C49    C56     1.481   .     S
C49    N50     1.339   .     D
N50    C51     1.339   .     S
C51    N52     1.340   .     D
C53    H66     1.085   .     S
C53    C54     1.394   .     S
C53    C58     1.395   .     D
C54    H61     1.085   .     S
C54    C55     1.390   .     D
C55    H59     1.083   .     S
C55    C56     1.402   .     S
C56    C57     1.402   .     D
C57    C58     1.390   .     S
C57    H60     1.082   .     S
C58    H62     1.085   .     S
