# 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                         7.53520
_cell_length_b                         7.63015
_cell_length_c                         7.36819
_cell_angle_alpha                      90
_cell_angle_beta                       115.75006
_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
   Cl1        1.0     0.369850      0.184079      0.648983     Biso  1.000000 Cl
   Cl2        1.0     0.630150      0.684079      0.351018     Biso  1.000000 Cl
   N1         1.0     0.536544      0.284640      0.343009     Biso  1.000000 N
   N2         1.0     0.463456      0.784640      0.656991     Biso  1.000000 N
   C1         1.0     0.720848      0.179266      0.394076     Biso  1.000000 C
   C2         1.0     0.279152      0.679266      0.605924     Biso  1.000000 C
   C3         1.0     0.872210      0.239711      0.599776     Biso  1.000000 C
   C4         1.0     0.127790      0.739711      0.400224     Biso  1.000000 C
   C5         1.0     0.795015      0.202473      0.234402     Biso  1.000000 C
   C6         1.0     0.204985      0.702473      0.765598     Biso  1.000000 C
   C7         1.0     0.365169      0.254307      0.141456     Biso  1.000000 C
   C8         1.0     0.634832      0.754307      0.858544     Biso  1.000000 C
   C9         1.0     0.298084      0.065107      0.120062     Biso  1.000000 C
   C10        1.0     0.701916      0.565107      0.879938     Biso  1.000000 C
   C11        1.0     0.202676      0.380159      0.125255     Biso  1.000000 C
   C12        1.0     0.797325      0.880159      0.874745     Biso  1.000000 C
   H1         1.0     0.573076      0.419143      0.352445     Biso  1.000000 H
   H2         1.0     0.426924      0.919143      0.647555     Biso  1.000000 H
   H3         1.0     0.486978      0.259181      0.454462     Biso  1.000000 H
   H4         1.0     0.513022      0.759181      0.545538     Biso  1.000000 H
   H5         1.0     0.681991      0.041176      0.400881     Biso  1.000000 H
   H6         1.0     0.318009      0.541176      0.599119     Biso  1.000000 H
   H7         1.0     0.816184      0.225855      0.713778     Biso  1.000000 H
   H8         1.0     0.183816      0.725855      0.286222     Biso  1.000000 H
   H9         1.0     0.008479      0.163880      0.645164     Biso  1.000000 H
   H10        1.0     0.991521      0.663881      0.354836     Biso  1.000000 H
   H11        1.0     0.910044      0.377943      0.592863     Biso  1.000000 H
   H12        1.0     0.089956      0.877943      0.407137     Biso  1.000000 H
   H13        1.0     0.689153      0.157050      0.085247     Biso  1.000000 H
   H14        1.0     0.310848      0.657050      0.914754     Biso  1.000000 H
   H15        1.0     0.827712      0.341056      0.222732     Biso  1.000000 H
   H16        1.0     0.172288      0.841056      0.777268     Biso  1.000000 H
   H17        1.0     0.932370      0.128524      0.279074     Biso  1.000000 H
   H18        1.0     0.067630      0.628524      0.720926     Biso  1.000000 H
   H19        1.0     0.415382      0.285678      0.025757     Biso  1.000000 H
   H20        1.0     0.584618      0.785678      0.974243     Biso  1.000000 H
   H21        1.0     0.251504      0.031939      0.237899     Biso  1.000000 H
   H22        1.0     0.748496      0.531939      0.762101     Biso  1.000000 H
   H23        1.0     0.171300      0.049220      0.973327     Biso  1.000000 H
   H24        1.0     0.828700      0.549220      0.026673     Biso  1.000000 H
   H25        1.0     0.412028      0.971503      0.129024     Biso  1.000000 H
   H26        1.0     0.587973      0.471503      0.870976     Biso  1.000000 H
   H27        1.0     0.077013      0.366019      0.977456     Biso  1.000000 H
   H28        1.0     0.922987      0.866020      0.022544     Biso  1.000000 H
   H29        1.0     0.153258      0.351505      0.242105     Biso  1.000000 H
   H30        1.0     0.846743      0.851506      0.757895     Biso  1.000000 H
   H31        1.0     0.254093      0.516189      0.142165     Biso  1.000000 H
   H32        1.0     0.745908      0.016188      0.857835     Biso  1.000000 H
