# 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                         9.09281
_cell_length_b                         8.48936
_cell_length_c                         14.08828
_cell_angle_alpha                      90
_cell_angle_beta                       90
_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
   I1         1.0     0.997532      0.739662      0.354683     Biso  1.000000 I
   I2         1.0     0.502468      0.760338      0.854682     Biso  1.000000 I
   I3         1.0     0.002468      0.239662      0.645317     Biso  1.000000 I
   I4         1.0     0.497532      0.260338      0.145317     Biso  1.000000 I
   N1         1.0     0.084775      0.330380      0.402239     Biso  1.000000 N
   N2         1.0     0.415225      0.169620      0.902239     Biso  1.000000 N
   N3         1.0     0.915225      0.830380      0.597761     Biso  1.000000 N
   N4         1.0     0.584775      0.669620      0.097761     Biso  1.000000 N
   C1         1.0     0.823099      0.282601      0.369881     Biso  1.000000 C
   C2         1.0     0.676901      0.217399      0.869881     Biso  1.000000 C
   C3         1.0     0.176901      0.782601      0.630119     Biso  1.000000 C
   C4         1.0     0.323099      0.717399      0.130119     Biso  1.000000 C
   C5         1.0     0.978849      0.236789      0.340944     Biso  1.000000 C
   C6         1.0     0.521151      0.263211      0.840944     Biso  1.000000 C
   C7         1.0     0.021151      0.736789      0.659056     Biso  1.000000 C
   C8         1.0     0.478849      0.763211      0.159056     Biso  1.000000 C
   C9         1.0     0.248237      0.302859      0.389076     Biso  1.000000 C
   C10        1.0     0.251763      0.197141      0.889076     Biso  1.000000 C
   C11        1.0     0.751763      0.802859      0.610924     Biso  1.000000 C
   C12        1.0     0.748237      0.697141      0.110924     Biso  1.000000 C
   C13        1.0     0.330637      0.420670      0.450897     Biso  1.000000 C
   C14        1.0     0.169363      0.079330      0.950897     Biso  1.000000 C
   C15        1.0     0.669363      0.920670      0.549103     Biso  1.000000 C
   C16        1.0     0.830637      0.579330      0.049103     Biso  1.000000 C
   C17        1.0     0.008861      0.265592      0.236093     Biso  1.000000 C
   C18        1.0     0.491139      0.234408      0.736093     Biso  1.000000 C
   C19        1.0     0.991139      0.765592      0.763907     Biso  1.000000 C
   C20        1.0     0.508861      0.734408      0.263907     Biso  1.000000 C
   C21        1.0     0.288300      0.132853      0.411274     Biso  1.000000 C
   C22        1.0     0.211700      0.367147      0.911274     Biso  1.000000 C
   C23        1.0     0.711700      0.632853      0.588726     Biso  1.000000 C
   C24        1.0     0.788300      0.867147      0.088726     Biso  1.000000 C
   H1         1.0     0.743581      0.213875      0.328467     Biso  1.000000 H
   H2         1.0     0.756418      0.286125      0.828467     Biso  1.000000 H
   H3         1.0     0.256418      0.713875      0.671533     Biso  1.000000 H
   H4         1.0     0.243582      0.786125      0.171533     Biso  1.000000 H
   H5         1.0     0.802904      0.407994      0.355300     Biso  1.000000 H
   H6         1.0     0.697096      0.092006      0.855300     Biso  1.000000 H
   H7         1.0     0.197096      0.907994      0.644700     Biso  1.000000 H
   H8         1.0     0.302904      0.592006      0.144700     Biso  1.000000 H
   H9         1.0     0.804350      0.260550      0.445724     Biso  1.000000 H
   H10        1.0     0.695649      0.239450      0.945724     Biso  1.000000 H
   H11        1.0     0.195649      0.760550      0.554276     Biso  1.000000 H
   H12        1.0     0.304350      0.739450      0.054276     Biso  1.000000 H
   H13        1.0     0.997994      0.112013      0.358279     Biso  1.000000 H
   H14        1.0     0.502005      0.387987      0.858279     Biso  1.000000 H
   H15        1.0     0.002005      0.612012      0.641721     Biso  1.000000 H
   H16        1.0     0.497995      0.887987      0.141721     Biso  1.000000 H
   H17        1.0     0.058816      0.308110      0.473852     Biso  1.000000 H
   H18        1.0     0.441184      0.191890      0.973852     Biso  1.000000 H
   H19        1.0     0.941184      0.808110      0.526148     Biso  1.000000 H
   H20        1.0     0.558816      0.691890      0.026148     Biso  1.000000 H
   H21        1.0     0.063024      0.450779      0.390840     Biso  1.000000 H
   H22        1.0     0.436976      0.049220      0.890840     Biso  1.000000 H
   H23        1.0     0.936976      0.950779      0.609160     Biso  1.000000 H
   H24        1.0     0.563024      0.549220      0.109160     Biso  1.000000 H
   H25        1.0     0.271783      0.327819      0.313781     Biso  1.000000 H
   H26        1.0     0.228217      0.172181      0.813781     Biso  1.000000 H
   H27        1.0     0.728217      0.827819      0.686219     Biso  1.000000 H
   H28        1.0     0.771782      0.672181      0.186219     Biso  1.000000 H
   H29        1.0     0.308595      0.398916      0.526766     Biso  1.000000 H
   H30        1.0     0.191405      0.101084      0.026766     Biso  1.000000 H
   H31        1.0     0.691405      0.898916      0.473234     Biso  1.000000 H
   H32        1.0     0.808595      0.601084      0.973234     Biso  1.000000 H
   H33        1.0     0.299464      0.542214      0.434051     Biso  1.000000 H
   H34        1.0     0.200536      0.957785      0.934051     Biso  1.000000 H
   H35        1.0     0.700536      0.042215      0.565949     Biso  1.000000 H
   H36        1.0     0.799463      0.457785      0.065949     Biso  1.000000 H
   H37        1.0     0.449142      0.407710      0.438817     Biso  1.000000 H
   H38        1.0     0.050857      0.092290      0.938817     Biso  1.000000 H
   H39        1.0     0.550857      0.907710      0.561183     Biso  1.000000 H
   H40        1.0     0.949142      0.592290      0.061183     Biso  1.000000 H
   H41        1.0     0.117185      0.222618      0.213546     Biso  1.000000 H
   H42        1.0     0.382814      0.277382      0.713546     Biso  1.000000 H
   H43        1.0     0.882814      0.722618      0.786454     Biso  1.000000 H
   H44        1.0     0.617185      0.777382      0.286454     Biso  1.000000 H
   H45        1.0     0.001115      0.391858      0.219383     Biso  1.000000 H
   H46        1.0     0.498884      0.108142      0.719383     Biso  1.000000 H
   H47        1.0     0.998884      0.891858      0.780617     Biso  1.000000 H
   H48        1.0     0.501115      0.608142      0.280617     Biso  1.000000 H
   H49        1.0     0.924983      0.203793      0.194358     Biso  1.000000 H
   H50        1.0     0.575017      0.296207      0.694358     Biso  1.000000 H
   H51        1.0     0.075017      0.703793      0.805642     Biso  1.000000 H
   H52        1.0     0.424983      0.796207      0.305642     Biso  1.000000 H
   H53        1.0     0.265059      0.105433      0.486230     Biso  1.000000 H
   H54        1.0     0.234941      0.394567      0.986230     Biso  1.000000 H
   H55        1.0     0.734941      0.605432      0.513769     Biso  1.000000 H
   H56        1.0     0.765059      0.894567      0.013770     Biso  1.000000 H
   H57        1.0     0.406598      0.117165      0.398662     Biso  1.000000 H
   H58        1.0     0.093402      0.382835      0.898662     Biso  1.000000 H
   H59        1.0     0.593402      0.617165      0.601338     Biso  1.000000 H
   H60        1.0     0.906598      0.882835      0.101338     Biso  1.000000 H
   H61        1.0     0.229915      0.047633      0.366911     Biso  1.000000 H
   H62        1.0     0.270085      0.452366      0.866912     Biso  1.000000 H
   H63        1.0     0.770085      0.547634      0.633088     Biso  1.000000 H
   H64        1.0     0.729915      0.952366      0.133088     Biso  1.000000 H
