# 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                         13.87221
_cell_length_b                         8.22023
_cell_length_c                         8.58607
_cell_angle_alpha                      90
_cell_angle_beta                       91.02713
_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     0.883178      0.768524      0.759282     Biso  1.000000 Br
   Br2        1.0     0.116822      0.231476      0.240718     Biso  1.000000 Br
   Br3        1.0     0.616822      0.268524      0.740717     Biso  1.000000 Br
   Br4        1.0     0.383178      0.731476      0.259282     Biso  1.000000 Br
   N1         1.0     0.653785      0.667368      0.676811     Biso  1.000000 N
   N2         1.0     0.346215      0.332633      0.323189     Biso  1.000000 N
   N3         1.0     0.846215      0.167368      0.823188     Biso  1.000000 N
   N4         1.0     0.153785      0.832633      0.176811     Biso  1.000000 N
   H1         1.0     0.644968      0.541794      0.697790     Biso  1.000000 H
   H2         1.0     0.355033      0.458206      0.302209     Biso  1.000000 H
   H3         1.0     0.855033      0.041794      0.802209     Biso  1.000000 H
   H4         1.0     0.144968      0.958206      0.197790     Biso  1.000000 H
   H5         1.0     0.726275      0.695319      0.705404     Biso  1.000000 H
   H6         1.0     0.273725      0.304681      0.294596     Biso  1.000000 H
   H7         1.0     0.773725      0.195319      0.794595     Biso  1.000000 H
   H8         1.0     0.226275      0.804681      0.205404     Biso  1.000000 H
   H9         1.0     0.605056      0.888661      0.770929     Biso  1.000000 H
   H10        1.0     0.394944      0.111339      0.229071     Biso  1.000000 H
   H11        1.0     0.894944      0.388661      0.729070     Biso  1.000000 H
   H12        1.0     0.105056      0.611339      0.270929     Biso  1.000000 H
   H13        1.0     0.459389      0.766753      0.640130     Biso  1.000000 H
   H14        1.0     0.540611      0.233247      0.359870     Biso  1.000000 H
   H15        1.0     0.040612      0.266753      0.859869     Biso  1.000000 H
   H16        1.0     0.959389      0.733247      0.140130     Biso  1.000000 H
   H17        1.0     0.469983      0.591481      0.762361     Biso  1.000000 H
   H18        1.0     0.530017      0.408519      0.237639     Biso  1.000000 H
   H19        1.0     0.030017      0.091481      0.737638     Biso  1.000000 H
   H20        1.0     0.969983      0.908519      0.262361     Biso  1.000000 H
   H21        1.0     0.440794      0.783169      0.843875     Biso  1.000000 H
   H22        1.0     0.559206      0.216831      0.156125     Biso  1.000000 H
   H23        1.0     0.059206      0.283169      0.656124     Biso  1.000000 H
   H24        1.0     0.940794      0.716831      0.343875     Biso  1.000000 H
   H25        1.0     0.696940      0.735371      0.976321     Biso  1.000000 H
   H26        1.0     0.303061      0.264629      0.023678     Biso  1.000000 H
   H27        1.0     0.803061      0.235371      0.523678     Biso  1.000000 H
   H28        1.0     0.196939      0.764629      0.476322     Biso  1.000000 H
   H29        1.0     0.576727      0.776161      0.037868     Biso  1.000000 H
   H30        1.0     0.423274      0.223839      0.962131     Biso  1.000000 H
   H31        1.0     0.923273      0.276161      0.462132     Biso  1.000000 H
   H32        1.0     0.076727      0.723839      0.537868     Biso  1.000000 H
   H33        1.0     0.607605      0.578626      0.971720     Biso  1.000000 H
   H34        1.0     0.392395      0.421374      0.028279     Biso  1.000000 H
   H35        1.0     0.892395      0.078626      0.528279     Biso  1.000000 H
   H36        1.0     0.107605      0.921374      0.471721     Biso  1.000000 H
   H37        1.0     0.563142      0.663983      0.477286     Biso  1.000000 H
   H38        1.0     0.436859      0.336017      0.522713     Biso  1.000000 H
   H39        1.0     0.936858      0.163982      0.022713     Biso  1.000000 H
   H40        1.0     0.063142      0.836017      0.977286     Biso  1.000000 H
   H41        1.0     0.607864      0.958121      0.524884     Biso  1.000000 H
   H42        1.0     0.392136      0.041879      0.475116     Biso  1.000000 H
   H43        1.0     0.892136      0.458121      0.975115     Biso  1.000000 H
   H44        1.0     0.107864      0.541879      0.024884     Biso  1.000000 H
   H45        1.0     0.730432      0.909244      0.489163     Biso  1.000000 H
   H46        1.0     0.269568      0.090756      0.510837     Biso  1.000000 H
   H47        1.0     0.769568      0.409244      0.010837     Biso  1.000000 H
   H48        1.0     0.230433      0.590756      0.989162     Biso  1.000000 H
   H49        1.0     0.641504      0.890430      0.337701     Biso  1.000000 H
   H50        1.0     0.358496      0.109570      0.662298     Biso  1.000000 H
   H51        1.0     0.858496      0.390430      0.162299     Biso  1.000000 H
   H52        1.0     0.141504      0.609570      0.837701     Biso  1.000000 H
   H53        1.0     0.691870      0.454925      0.447695     Biso  1.000000 H
   H54        1.0     0.308130      0.545075      0.552305     Biso  1.000000 H
   H55        1.0     0.808130      0.954925      0.052305     Biso  1.000000 H
   H56        1.0     0.191870      0.045075      0.947694     Biso  1.000000 H
   H57        1.0     0.693894      0.597332      0.291494     Biso  1.000000 H
   H58        1.0     0.306107      0.402668      0.708506     Biso  1.000000 H
   H59        1.0     0.806106      0.097332      0.208506     Biso  1.000000 H
   H60        1.0     0.193894      0.902668      0.791493     Biso  1.000000 H
   H61        1.0     0.781434      0.611188      0.445266     Biso  1.000000 H
   H62        1.0     0.218566      0.388812      0.554734     Biso  1.000000 H
   H63        1.0     0.718566      0.111188      0.054734     Biso  1.000000 H
   H64        1.0     0.281435      0.888812      0.945265     Biso  1.000000 H
   C1         1.0     0.590060      0.758592      0.788570     Biso  1.000000 C
   C2         1.0     0.409940      0.241408      0.211429     Biso  1.000000 C
   C3         1.0     0.909940      0.258592      0.711429     Biso  1.000000 C
   C4         1.0     0.090060      0.741408      0.288570     Biso  1.000000 C
   C5         1.0     0.484001      0.722889      0.754881     Biso  1.000000 C
   C6         1.0     0.515999      0.277111      0.245118     Biso  1.000000 C
   C7         1.0     0.015999      0.222889      0.745118     Biso  1.000000 C
   C8         1.0     0.984001      0.777111      0.254882     Biso  1.000000 C
   C9         1.0     0.620292      0.709304      0.953691     Biso  1.000000 C
   C10        1.0     0.379708      0.290696      0.046308     Biso  1.000000 C
   C11        1.0     0.879708      0.209304      0.546308     Biso  1.000000 C
   C12        1.0     0.120292      0.790696      0.453691     Biso  1.000000 C
   C13        1.0     0.638470      0.696675      0.504118     Biso  1.000000 C
   C14        1.0     0.361530      0.303325      0.495881     Biso  1.000000 C
   C15        1.0     0.861530      0.196675      0.995881     Biso  1.000000 C
   C16        1.0     0.138470      0.803325      0.004118     Biso  1.000000 C
   C17        1.0     0.655389      0.874320      0.463005     Biso  1.000000 C
   C18        1.0     0.344611      0.125680      0.536994     Biso  1.000000 C
   C19        1.0     0.844611      0.374320      0.036994     Biso  1.000000 C
   C20        1.0     0.155389      0.625680      0.963005     Biso  1.000000 C
   C21        1.0     0.705632      0.582549      0.417424     Biso  1.000000 C
   C22        1.0     0.294368      0.417451      0.582575     Biso  1.000000 C
   C23        1.0     0.794368      0.082549      0.082576     Biso  1.000000 C
   C24        1.0     0.205632      0.917451      0.917424     Biso  1.000000 C
