# 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     0.46244   0.38330  -0.46450   0.00000  Uiso   1.00
C2     C     0.48028   0.42096  -0.48560   0.00000  Uiso   1.00
C3     C     0.46101   0.46266  -0.48034   0.00000  Uiso   1.00
C4     C     0.42334   0.46713  -0.45330   0.00000  Uiso   1.00
C5     C     0.40501   0.43003  -0.43207   0.00000  Uiso   1.00
C6     C     0.42441   0.38846  -0.43777   0.00000  Uiso   1.00
H7     H     0.50944   0.41710  -0.50650   0.00000  Uiso   1.00
H8     H     0.47488   0.49153  -0.49700   0.00000  Uiso   1.00
H9     H     0.37571   0.43453  -0.41140   0.00000  Uiso   1.00
H10    H     0.41048   0.35950  -0.42137   0.00000  Uiso   1.00
C11    C     0.65814   0.28416  -0.57634   0.00000  Uiso   1.00
C12    C     0.63818   0.32576  -0.57067   0.00000  Uiso   1.00
C13    C     0.59934   0.32973  -0.54570   0.00000  Uiso   1.00
C14    C     0.57998   0.29206  -0.52597   0.00000  Uiso   1.00
C15    C     0.60024   0.25036  -0.53180   0.00000  Uiso   1.00
C16    C     0.63908   0.24650  -0.55684   0.00000  Uiso   1.00
C17    C     0.53868   0.29626  -0.49920   0.00000  Uiso   1.00
N18    N     0.52171   0.25926  -0.48087   0.00000  Uiso   1.00
C19    C     0.48428   0.26466  -0.45710   0.00000  Uiso   1.00
N20    N     0.46394   0.30390  -0.45094   0.00000  Uiso   1.00
C21    C     0.48334   0.33913  -0.47040   0.00000  Uiso   1.00
N22    N     0.52061   0.33683  -0.49490   0.00000  Uiso   1.00
H23    H     0.58361   0.36186  -0.54107   0.00000  Uiso   1.00
H24    H     0.58518   0.22133  -0.51654   0.00000  Uiso   1.00
H25    H     0.65291   0.35513  -0.58580   0.00000  Uiso   1.00
H26    H     0.65451   0.21406  -0.56117   0.00000  Uiso   1.00
C27    C     0.42584   0.14900  -0.39727   0.00000  Uiso   1.00
C28    C     0.46541   0.14530  -0.42140   0.00000  Uiso   1.00
C29    C     0.48444   0.18280  -0.44087   0.00000  Uiso   1.00
C30    C     0.46404   0.22463  -0.43637   0.00000  Uiso   1.00
C31    C     0.42431   0.22806  -0.41207   0.00000  Uiso   1.00
C32    C     0.40534   0.19046  -0.39270   0.00000  Uiso   1.00
H33    H     0.51514   0.18030  -0.45967   0.00000  Uiso   1.00
H34    H     0.40864   0.26040  -0.40870   0.00000  Uiso   1.00
H35    H     0.48148   0.11306  -0.42504   0.00000  Uiso   1.00
H36    H     0.37454   0.19346  -0.37400   0.00000  Uiso   1.00
C37    C     0.66104   0.74836  -0.36574   0.00000  Uiso   1.00
C38    C     0.64318   0.78093  -0.39370   0.00000  Uiso   1.00
C39    C     0.60454   0.77226  -0.41780   0.00000  Uiso   1.00
C40    C     0.58324   0.73080  -0.41417   0.00000  Uiso   1.00
C41    C     0.60141   0.69830  -0.38597   0.00000  Uiso   1.00
C42    C     0.64004   0.70706  -0.36194   0.00000  Uiso   1.00
H43    H     0.59041   0.79726  -0.43964   0.00000  Uiso   1.00
H44    H     0.58488   0.66633  -0.38320   0.00000  Uiso   1.00
H45    H     0.65941   0.81310  -0.39677   0.00000  Uiso   1.00
H46    H     0.65388   0.68166  -0.34020   0.00000  Uiso   1.00
C47    C     0.48614   0.67436  -0.45934   0.00000  Uiso   1.00
N48    N     0.46761   0.70486  -0.48614   0.00000  Uiso   1.00
C49    C     0.48878   0.74406  -0.48864   0.00000  Uiso   1.00
N50    N     0.52608   0.75383  -0.46614   0.00000  Uiso   1.00
C51    C     0.54214   0.72146  -0.43994   0.00000  Uiso   1.00
N52    N     0.52338   0.68120  -0.43560   0.00000  Uiso   1.00
C53    C     0.43411   0.84423  -0.57430   0.00000  Uiso   1.00
C54    C     0.41321   0.80290  -0.57050   0.00000  Uiso   1.00
C55    C     0.43091   0.77033  -0.54270   0.00000  Uiso   1.00
C56    C     0.46981   0.77876  -0.51824   0.00000  Uiso   1.00
C57    C     0.49061   0.82040  -0.52224   0.00000  Uiso   1.00
C58    C     0.47284   0.85290  -0.55007   0.00000  Uiso   1.00
H59    H     0.41498   0.73810  -0.53960   0.00000  Uiso   1.00
H60    H     0.52064   0.82680  -0.50330   0.00000  Uiso   1.00
H61    H     0.38308   0.79603  -0.58930   0.00000  Uiso   1.00
H62    H     0.48918   0.88503  -0.55294   0.00000  Uiso   1.00
H63    H     0.68844   0.28110  -0.59587   0.00000  Uiso   1.00
H64    H     0.41101   0.11966  -0.38214   0.00000  Uiso   1.00
H65    H     0.69121   0.75520  -0.34694   0.00000  Uiso   1.00
H66    H     0.42024   0.86963  -0.59604   0.00000  Uiso   1.00
O67    O     0.40111   0.50683  -0.44780   0.00000  Uiso   1.00
C68    C     0.46428   0.63033  -0.45597   0.00000  Uiso   1.00
C69    C     0.48361   0.59600  -0.43084   0.00000  Uiso   1.00
C70    C     0.46354   0.55440  -0.42810   0.00000  Uiso   1.00
C71    C     0.42358   0.54683  -0.45074   0.00000  Uiso   1.00
C72    C     0.40361   0.58063  -0.47550   0.00000  Uiso   1.00
C73    C     0.42391   0.62213  -0.47804   0.00000  Uiso   1.00
H74    H     0.51458   0.60236  -0.41344   0.00000  Uiso   1.00
H75    H     0.47858   0.52780  -0.40880   0.00000  Uiso   1.00
H76    H     0.37248   0.57376  -0.49247   0.00000  Uiso   1.00
H77    H     0.40891   0.64856  -0.49744   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   .     D
C1     C21     1.477   .     S
C1     C6      1.403   .     S
C2     H7      1.083   .     S
C2     C3      1.387   .     S
C3     H8      1.083   .     S
C3     C4      1.397   .     D
C4     O67     1.375   .     S
C4     C5      1.395   .     S
C5     C6      1.387   .     D
C5     H9      1.084   .     S
C6     H10     1.083   .     S
C11    H63     1.085   .     S
C11    C12     1.395   .     D
C11    C16     1.395   .     S
C12    H25     1.085   .     S
C12    C13     1.390   .     S
C13    H23     1.082   .     S
C13    C14     1.402   .     D
C14    C15     1.402   .     S
C14    C17     1.482   .     S
C15    C16     1.391   .     D
C15    H24     1.083   .     S
C16    H26     1.085   .     S
C17    N22     1.338   .     D
C17    N18     1.339   .     S
N18    C19     1.340   .     D
C19    N20     1.339   .     S
C19    C30     1.482   .     S
N20    C21     1.341   .     D
C21    N22     1.340   .     S
C27    C28     1.395   .     D
C27    C32     1.394   .     S
C27    H64     1.086   .     S
C28    C29     1.390   .     S
C28    H35     1.086   .     S
C29    H33     1.083   .     S
C29    C30     1.403   .     D
C30    C31     1.401   .     S
C31    H34     1.083   .     S
C31    C32     1.391   .     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     1.403   .     D
C40    C51     1.482   .     S
C40    C41     1.401   .     S
C41    H44     1.083   .     S
C41    C42     1.390   .     D
C42    H46     1.085   .     S
C47    N48     1.339   .     S
C47    C68     1.478   .     S
C47    N52     1.340   .     D
N48    C49     1.339   .     D
C49    C56     1.482   .     S
C49    N50     1.339   .     S
N50    C51     1.339   .     D
C51    N52     1.339   .     S
C53    H66     1.086   .     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     1.401   .     D
C57    C58     1.390   .     S
C57    H60     1.082   .     S
C58    H62     1.085   .     S
O67    C71     1.379   .     S
C68    C73     1.402   .     D
C68    C69     1.402   .     S
C69    C70     1.388   .     D
C69    H74     1.083   .     S
C70    C71     1.396   .     S
C70    H75     1.084   .     S
C71    C72     1.392   .     D
C72    H76     1.083   .     S
C72    C73     1.388   .     S
C73    H77     1.082   .     S
