# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C.
# This journal is © The Royal Society of Chemistry 2017

#======================================================================

# CRYSTAL DATA

#----------------------------------------------------------------------

data_VESTA_phase_1


_chemical_name_common                  'XYZ		'
_cell_length_a                         7.86170
_cell_length_b                         8.10735
_cell_length_c                         7.90235
_cell_angle_alpha                      90
_cell_angle_beta                       116.42635
_cell_angle_gamma                      90
_space_group_name_H-M_alt              'P 1'
_space_group_IT_number                 1

loop_
_space_group_symop_operation_xyz
   'x, y, z'

loop_
   _atom_site_label
   _atom_site_occupancy
   _atom_site_fract_x
   _atom_site_fract_y
   _atom_site_fract_z
   _atom_site_adp_type
   _atom_site_B_iso_or_equiv
   _atom_site_type_symbol
   Br1        1.0     0.343474      0.691151      0.625676     Biso  1.000000 Br
   Br2        1.0     0.647475      0.191151      0.370965     Biso  1.000000 Br
   N1         1.0     0.665561      0.791055      0.476673     Biso  1.000000 N
   N2         1.0     0.325389      0.291055      0.519968     Biso  1.000000 N
   C1         1.0     0.763529      0.719668      0.224669     Biso  1.000000 C
   C2         1.0     0.227420      0.219668      0.771972     Biso  1.000000 C
   C3         1.0     0.615946      0.693855      0.297540     Biso  1.000000 C
   C4         1.0     0.375004      0.193856      0.699100     Biso  1.000000 C
   C5         1.0     0.855986      0.760256      0.642445     Biso  1.000000 C
   C6         1.0     0.134963      0.260256      0.354196     Biso  1.000000 C
   C7         1.0     0.872799      0.582135      0.707893     Biso  1.000000 C
   C8         1.0     0.118150      0.082135      0.288748     Biso  1.000000 C
   C9         1.0     0.418725      0.748038      0.154298     Biso  1.000000 C
   C10        1.0     0.572224      0.248038      0.842343     Biso  1.000000 C
   C11        1.0     0.877151      0.881451      0.798051     Biso  1.000000 C
   C12        1.0     0.113798      0.381451      0.198590     Biso  1.000000 C
   H1         1.0     0.656782      0.917647      0.442910     Biso  1.000000 H
   H2         1.0     0.334168      0.417648      0.553731     Biso  1.000000 H
   H3         1.0     0.559728      0.767355      0.521335     Biso  1.000000 H
   H4         1.0     0.431221      0.267355      0.475306     Biso  1.000000 H
   H5         1.0     0.718570      0.652055      0.091453     Biso  1.000000 H
   H6         1.0     0.272380      0.152055      0.905188     Biso  1.000000 H
   H7         1.0     0.905116      0.675799      0.323274     Biso  1.000000 H
   H8         1.0     0.085834      0.175798      0.673367     Biso  1.000000 H
   H9         1.0     0.773758      0.850935      0.195723     Biso  1.000000 H
   H10        1.0     0.217192      0.350936      0.800917     Biso  1.000000 H
   H11        1.0     0.612845      0.563343      0.334247     Biso  1.000000 H
   H12        1.0     0.378105      0.063343      0.662394     Biso  1.000000 H
   H13        1.0     0.763172      0.553771      0.754095     Biso  1.000000 H
   H14        1.0     0.227777      0.053771      0.242546     Biso  1.000000 H
   H15        1.0     0.860452      0.492901      0.598679     Biso  1.000000 H
   H16        1.0     0.419422      0.879505      0.120159     Biso  1.000000 H
   H17        1.0     0.571528      0.379506      0.876482     Biso  1.000000 H
   H18        1.0     0.313743      0.728512      0.208790     Biso  1.000000 H
   H19        1.0     0.677207      0.228513      0.787851     Biso  1.000000 H
   H20        1.0     0.614400      0.178248      0.973835     Biso  1.000000 H
   H21        1.0     0.127613      0.509447      0.248374     Biso  1.000000 H
   H22        1.0     0.769444      0.858035      0.848325     Biso  1.000000 H
   H23        1.0     0.221506      0.358035      0.148316     Biso  1.000000 H
   H24        1.0     0.964177      0.786357      0.593561     Biso  1.000000 H
   H25        1.0     0.026772      0.286358      0.403081     Biso  1.000000 H
   H26        1.0     0.012248      0.565141      0.828293     Biso  1.000000 H
   H27        1.0     0.978702      0.065141      0.168349     Biso  1.000000 H
   H28        1.0     0.130497      0.992901      0.397962     Biso  1.000000 H
   H29        1.0     0.376550      0.678248      0.022806     Biso  1.000000 H
   H30        1.0     0.863337      0.009447      0.748267     Biso  1.000000 H
   H31        1.0     0.017760      0.866334      0.917332     Biso  1.000000 H
   H32        1.0     0.973189      0.366334      0.079309     Biso  1.000000 H
