# 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                         6.59696
_cell_length_b                         7.11899
_cell_length_c                         7.03204
_cell_angle_alpha                      90
_cell_angle_beta                       112.27105
_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
   F1         1.0     0.648285      0.167249      0.404944     Biso  1.000000 F
   F2         1.0     0.351714      0.667249      0.595056     Biso  1.000000 F
   N1         1.0     0.373606      0.303114      0.554853     Biso  1.000000 N
   N2         1.0     0.626393      0.803114      0.445146     Biso  1.000000 N
   C1         1.0     0.392765      0.188031      0.739225     Biso  1.000000 C
   C2         1.0     0.607235      0.688031      0.260774     Biso  1.000000 C
   C3         1.0     0.577608      0.267436      0.924607     Biso  1.000000 C
   C4         1.0     0.422391      0.767436      0.075392     Biso  1.000000 C
   C5         1.0     0.180938      0.185329      0.774405     Biso  1.000000 C
   C6         1.0     0.819062      0.685329      0.225595     Biso  1.000000 C
   C7         1.0     0.167062      0.275595      0.371325     Biso  1.000000 C
   C8         1.0     0.832937      0.775595      0.628674     Biso  1.000000 C
   C9         1.0     0.134648      0.073030      0.303815     Biso  1.000000 C
   C10        1.0     0.865352      0.573030      0.696185     Biso  1.000000 C
   C11        1.0     0.181019      0.398631      0.201864     Biso  1.000000 C
   C12        1.0     0.818980      0.898631      0.798136     Biso  1.000000 C
   H1         1.0     0.380151      0.451187      0.588023     Biso  1.000000 H
   H2         1.0     0.619848      0.951187      0.411977     Biso  1.000000 H
   H3         1.0     0.503752      0.262334      0.505844     Biso  1.000000 H
   H4         1.0     0.496248      0.762333      0.494156     Biso  1.000000 H
   H5         1.0     0.431465      0.044529      0.707041     Biso  1.000000 H
   H6         1.0     0.568535      0.544529      0.292959     Biso  1.000000 H
   H7         1.0     0.734057      0.264222      0.904123     Biso  1.000000 H
   H8         1.0     0.265943      0.764222      0.095877     Biso  1.000000 H
   H9         1.0     0.597350      0.191619      0.066688     Biso  1.000000 H
   H10        1.0     0.402650      0.691619      0.933312     Biso  1.000000 H
   H11        1.0     0.540573      0.414027      0.947220     Biso  1.000000 H
   H12        1.0     0.459427      0.914026      0.052780     Biso  1.000000 H
   H13        1.0     0.041889      0.132501      0.642888     Biso  1.000000 H
   H14        1.0     0.958111      0.632500      0.357111     Biso  1.000000 H
   H15        1.0     0.140415      0.326199      0.809036     Biso  1.000000 H
   H16        1.0     0.859585      0.826198      0.190964     Biso  1.000000 H
   H17        1.0     0.201342      0.096592      0.907102     Biso  1.000000 H
   H18        1.0     0.798658      0.596592      0.092898     Biso  1.000000 H
   H19        1.0     0.030594      0.321180      0.413397     Biso  1.000000 H
   H20        1.0     0.969406      0.821180      0.586603     Biso  1.000000 H
   H21        1.0     0.258896      0.032045      0.243783     Biso  1.000000 H
   H22        1.0     0.741104      0.532045      0.756216     Biso  1.000000 H
   H23        1.0     0.973256      0.062260      0.180138     Biso  1.000000 H
   H24        1.0     0.026744      0.562260      0.819862     Biso  1.000000 H
   H25        1.0     0.142024      0.974277      0.425589     Biso  1.000000 H
   H26        1.0     0.857975      0.474277      0.574410     Biso  1.000000 H
   H27        1.0     0.029932      0.385983      0.066139     Biso  1.000000 H
   H28        1.0     0.970068      0.885983      0.933861     Biso  1.000000 H
   H29        1.0     0.317884      0.352771      0.161241     Biso  1.000000 H
   H30        1.0     0.682115      0.852771      0.838759     Biso  1.000000 H
   H31        1.0     0.203391      0.545458      0.250177     Biso  1.000000 H
   H32        1.0     0.796609      0.045459      0.749823     Biso  1.000000 H
