# 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                         7.95641
_cell_length_b                         8.56072
_cell_length_c                         13.67998
_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
   H1         1.0     0.961450      0.049933      0.602554     Biso  1.000000 H
   H2         1.0     0.538550      0.450067      0.102554     Biso  1.000000 H
   H3         1.0     0.038550      0.549933      0.897446     Biso  1.000000 H
   H4         1.0     0.461450      0.950067      0.397446     Biso  1.000000 H
   H5         1.0     0.796254      0.043608      0.523781     Biso  1.000000 H
   H6         1.0     0.703746      0.456392      0.023781     Biso  1.000000 H
   H7         1.0     0.203746      0.543608      0.976219     Biso  1.000000 H
   H8         1.0     0.296254      0.956392      0.476219     Biso  1.000000 H
   H9         1.0     0.843190      0.272073      0.685650     Biso  1.000000 H
   H10        1.0     0.656811      0.227927      0.185650     Biso  1.000000 H
   H11        1.0     0.156810      0.772073      0.814350     Biso  1.000000 H
   H12        1.0     0.343190      0.727927      0.314350     Biso  1.000000 H
   H13        1.0     0.535636      0.225102      0.650036     Biso  1.000000 H
   H14        1.0     0.964364      0.274898      0.150036     Biso  1.000000 H
   H15        1.0     0.464364      0.725102      0.849964     Biso  1.000000 H
   H16        1.0     0.035636      0.774898      0.349964     Biso  1.000000 H
   H17        1.0     0.602584      0.412745      0.611364     Biso  1.000000 H
   H18        1.0     0.897416      0.087255      0.111364     Biso  1.000000 H
   H19        1.0     0.397416      0.912745      0.888637     Biso  1.000000 H
   H20        1.0     0.102584      0.587255      0.388636     Biso  1.000000 H
   H21        1.0     0.574953      0.260203      0.524059     Biso  1.000000 H
   H22        1.0     0.925047      0.239797      0.024059     Biso  1.000000 H
   H23        1.0     0.425047      0.760203      0.975941     Biso  1.000000 H
   H24        1.0     0.074953      0.739797      0.475941     Biso  1.000000 H
   H25        1.0     0.047305      0.301024      0.549204     Biso  1.000000 H
   H26        1.0     0.452695      0.198976      0.049204     Biso  1.000000 H
   H27        1.0     0.952695      0.801024      0.950796     Biso  1.000000 H
   H28        1.0     0.547305      0.698976      0.450796     Biso  1.000000 H
   H29        1.0     0.878868      0.303157      0.462778     Biso  1.000000 H
   H30        1.0     0.621132      0.196843      0.962778     Biso  1.000000 H
   H31        1.0     0.121132      0.803157      0.037222     Biso  1.000000 H
   H32        1.0     0.378868      0.696843      0.537222     Biso  1.000000 H
   H33        1.0     0.900624      0.458041      0.548930     Biso  1.000000 H
   H34        1.0     0.599376      0.041959      0.048930     Biso  1.000000 H
   H35        1.0     0.099376      0.958041      0.951070     Biso  1.000000 H
   H36        1.0     0.400624      0.541959      0.451070     Biso  1.000000 H
   H37        1.0     0.605631      0.977679      0.651916     Biso  1.000000 H
   H38        1.0     0.894369      0.522321      0.151916     Biso  1.000000 H
   H39        1.0     0.394369      0.477679      0.848084     Biso  1.000000 H
   H40        1.0     0.105631      0.022321      0.348084     Biso  1.000000 H
   H41        1.0     0.734818      0.114769      0.794188     Biso  1.000000 H
   H42        1.0     0.765182      0.385231      0.294188     Biso  1.000000 H
   H43        1.0     0.265182      0.614769      0.705812     Biso  1.000000 H
   H44        1.0     0.234818      0.885231      0.205812     Biso  1.000000 H
   H45        1.0     0.727412      0.911010      0.818674     Biso  1.000000 H
   H46        1.0     0.772588      0.588990      0.318674     Biso  1.000000 H
   H47        1.0     0.272588      0.411010      0.681326     Biso  1.000000 H
   H48        1.0     0.227412      0.088990      0.181326     Biso  1.000000 H
   H49        1.0     0.919929      0.998768      0.782491     Biso  1.000000 H
   H50        1.0     0.580071      0.501232      0.282491     Biso  1.000000 H
   H51        1.0     0.080071      0.498768      0.717509     Biso  1.000000 H
   H52        1.0     0.419929      0.001232      0.217509     Biso  1.000000 H
   H53        1.0     0.760239      0.769716      0.561682     Biso  1.000000 H
   H54        1.0     0.739761      0.730284      0.061682     Biso  1.000000 H
   H55        1.0     0.239762      0.269716      0.938318     Biso  1.000000 H
   H56        1.0     0.260238      0.230284      0.438318     Biso  1.000000 H
   H57        1.0     0.927723      0.779299      0.648292     Biso  1.000000 H
   H58        1.0     0.572277      0.720701      0.148292     Biso  1.000000 H
   H59        1.0     0.072277      0.279299      0.851708     Biso  1.000000 H
   H60        1.0     0.427723      0.220701      0.351708     Biso  1.000000 H
   H61        1.0     0.726447      0.712124      0.685845     Biso  1.000000 H
   H62        1.0     0.773553      0.787876      0.185845     Biso  1.000000 H
   H63        1.0     0.273553      0.212124      0.814155     Biso  1.000000 H
   H64        1.0     0.226446      0.287876      0.314155     Biso  1.000000 H
   N1         1.0     0.830875      0.072086      0.596454     Biso  1.000000 N
   N2         1.0     0.669125      0.427914      0.096454     Biso  1.000000 N
   N3         1.0     0.169125      0.572086      0.903546     Biso  1.000000 N
   N4         1.0     0.330875      0.927914      0.403546     Biso  1.000000 N
   C1         1.0     0.802538      0.245107      0.610746     Biso  1.000000 C
   C2         1.0     0.697462      0.254893      0.110746     Biso  1.000000 C
   C3         1.0     0.197462      0.745107      0.889254     Biso  1.000000 C
   C4         1.0     0.302538      0.754893      0.389254     Biso  1.000000 C
   C5         1.0     0.617782      0.286969      0.598555     Biso  1.000000 C
   C6         1.0     0.882218      0.213030      0.098555     Biso  1.000000 C
   C7         1.0     0.382218      0.786970      0.901445     Biso  1.000000 C
   C8         1.0     0.117782      0.713031      0.401445     Biso  1.000000 C
   C9         1.0     0.914627      0.331652      0.538314     Biso  1.000000 C
   C10        1.0     0.585373      0.168348      0.038314     Biso  1.000000 C
   C11        1.0     0.085373      0.831652      0.961686     Biso  1.000000 C
   C12        1.0     0.414627      0.668348      0.461686     Biso  1.000000 C
   C13        1.0     0.740943      0.961883      0.665261     Biso  1.000000 C
   C14        1.0     0.759057      0.538117      0.165261     Biso  1.000000 C
   C15        1.0     0.259057      0.461883      0.834739     Biso  1.000000 C
   C16        1.0     0.240943      0.038117      0.334739     Biso  1.000000 C
   C17        1.0     0.783133      0.000400      0.771197     Biso  1.000000 C
   C18        1.0     0.716867      0.499600      0.271197     Biso  1.000000 C
   C19        1.0     0.216867      0.500400      0.728803     Biso  1.000000 C
   C20        1.0     0.283133      0.999600      0.228803     Biso  1.000000 C
   C21        1.0     0.791746      0.795527      0.638157     Biso  1.000000 C
   C22        1.0     0.708254      0.704473      0.138157     Biso  1.000000 C
   C23        1.0     0.208254      0.295527      0.861843     Biso  1.000000 C
   C24        1.0     0.291746      0.204473      0.361843     Biso  1.000000 C
   Cl1        1.0     0.720993      0.999817      0.377849     Biso  1.000000 Cl
   Cl2        1.0     0.779007      0.500183      0.877849     Biso  1.000000 Cl
   Cl3        1.0     0.279007      0.499817      0.122151     Biso  1.000000 Cl
   Cl4        1.0     0.220993      0.000183      0.622151     Biso  1.000000 Cl
