# Electronic Supplementary Material (ESI) for Physical Chemistry Chemical Physics.
# This journal is © the Owner Societies 2018

#======================================================================

# CRYSTAL DATA

#----------------------------------------------------------------------

data_VESTA_phase_1


_pd_phase_name                         'ass                                   '
_cell_length_a                         18.85589
_cell_length_b                         18.85589
_cell_length_c                         27.03927
_cell_angle_alpha                      90
_cell_angle_beta                       90
_cell_angle_gamma                      90
_symmetry_space_group_name_H-M         'P 1'
_symmetry_Int_Tables_number            1

loop_
_symmetry_equiv_pos_as_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
   C1         1.0     0.297117      0.529132      0.559020     Biso  1.000000 C
   C2         1.0     0.702883      0.470868      0.559020     Biso  1.000000 C
   C3         1.0     0.529132      0.702883      0.440980     Biso  1.000000 C
   C4         1.0     0.470868      0.297117      0.440980     Biso  1.000000 C
   C5         1.0     0.202883      0.029132      0.440980     Biso  1.000000 C
   C6         1.0     0.797117      0.970868      0.440980     Biso  1.000000 C
   C7         1.0     0.970868      0.202883      0.559020     Biso  1.000000 C
   C8         1.0     0.029132      0.797117      0.559020     Biso  1.000000 C
   C9         1.0     0.236112      0.521233      0.591006     Biso  1.000000 C
   C10        1.0     0.763888      0.478767      0.591006     Biso  1.000000 C
   C11        1.0     0.521233      0.763888      0.408994     Biso  1.000000 C
   C12        1.0     0.478767      0.236112      0.408994     Biso  1.000000 C
   C13        1.0     0.263888      0.021233      0.408994     Biso  1.000000 C
   C14        1.0     0.736112      0.978767      0.408994     Biso  1.000000 C
   C15        1.0     0.978767      0.263888      0.591006     Biso  1.000000 C
   C16        1.0     0.021233      0.736112      0.591006     Biso  1.000000 C
   C17        1.0     0.181530      0.573555      0.591503     Biso  1.000000 C
   C18        1.0     0.818470      0.426445      0.591503     Biso  1.000000 C
   C19        1.0     0.573555      0.818470      0.408497     Biso  1.000000 C
   C20        1.0     0.426445      0.181530      0.408497     Biso  1.000000 C
   C21        1.0     0.318470      0.073555      0.408497     Biso  1.000000 C
   C22        1.0     0.681530      0.926445      0.408497     Biso  1.000000 C
   C23        1.0     0.926445      0.318470      0.591503     Biso  1.000000 C
   C24        1.0     0.073555      0.681530      0.591503     Biso  1.000000 C
   C25        1.0     0.223767      0.456082      0.616259     Biso  1.000000 C
   C26        1.0     0.776233      0.543918      0.616259     Biso  1.000000 C
   C27        1.0     0.456082      0.776233      0.383741     Biso  1.000000 C
   C28        1.0     0.543918      0.223767      0.383741     Biso  1.000000 C
   C29        1.0     0.276233      0.956082      0.383741     Biso  1.000000 C
   C30        1.0     0.723767      0.043918      0.383741     Biso  1.000000 C
   C31        1.0     0.043918      0.276233      0.616259     Biso  1.000000 C
   C32        1.0     0.956082      0.723767      0.616259     Biso  1.000000 C
   C33        1.0     0.281544      0.271952      0.598770     Biso  1.000000 C
   C34        1.0     0.718456      0.728048      0.598770     Biso  1.000000 C
   C35        1.0     0.271952      0.718456      0.401230     Biso  1.000000 C
   C36        1.0     0.728048      0.281544      0.401230     Biso  1.000000 C
   C37        1.0     0.218456      0.771952      0.401230     Biso  1.000000 C
   C38        1.0     0.781544      0.228048      0.401230     Biso  1.000000 C
   C39        1.0     0.228048      0.218456      0.598770     Biso  1.000000 C
   C40        1.0     0.771952      0.781544      0.598770     Biso  1.000000 C
   C41        1.0     0.254810      0.332373      0.623966     Biso  1.000000 C
   C42        1.0     0.745190      0.667627      0.623966     Biso  1.000000 C
   C43        1.0     0.332373      0.745190      0.376034     Biso  1.000000 C
   C44        1.0     0.667627      0.254810      0.376034     Biso  1.000000 C
   C45        1.0     0.245190      0.832373      0.376034     Biso  1.000000 C
   C46        1.0     0.754809      0.167627      0.376034     Biso  1.000000 C
   C47        1.0     0.167627      0.245190      0.623966     Biso  1.000000 C
   C48        1.0     0.832373      0.754809      0.623966     Biso  1.000000 C
   C49        1.0     0.447672      0.419806      0.504135     Biso  1.000000 C
   C50        1.0     0.552328      0.580194      0.504135     Biso  1.000000 C
   C51        1.0     0.419806      0.552328      0.495865     Biso  1.000000 C
   C52        1.0     0.580194      0.447672      0.495865     Biso  1.000000 C
   C53        1.0     0.052328      0.919806      0.495865     Biso  1.000000 C
   C54        1.0     0.947672      0.080194      0.495865     Biso  1.000000 C
   C55        1.0     0.080194      0.052328      0.504135     Biso  1.000000 C
   C56        1.0     0.919806      0.947672      0.504135     Biso  1.000000 C
   C57        1.0     0.350676      0.475202      0.553476     Biso  1.000000 C
   C58        1.0     0.649324      0.524798      0.553476     Biso  1.000000 C
   C59        1.0     0.475202      0.649324      0.446524     Biso  1.000000 C
   C60        1.0     0.524798      0.350676      0.446524     Biso  1.000000 C
   C61        1.0     0.149324      0.975202      0.446524     Biso  1.000000 C
   C62        1.0     0.850676      0.024798      0.446524     Biso  1.000000 C
   C63        1.0     0.024798      0.149324      0.553476     Biso  1.000000 C
   C64        1.0     0.975202      0.850676      0.553476     Biso  1.000000 C
   C65        1.0     0.411553      0.483476      0.521095     Biso  1.000000 C
   C66        1.0     0.588448      0.516524      0.521095     Biso  1.000000 C
   C67        1.0     0.483476      0.588448      0.478905     Biso  1.000000 C
   C68        1.0     0.516524      0.411553      0.478905     Biso  1.000000 C
   C69        1.0     0.088447      0.983476      0.478905     Biso  1.000000 C
   C70        1.0     0.911552      0.016524      0.478905     Biso  1.000000 C
   C71        1.0     0.016524      0.088447      0.521095     Biso  1.000000 C
   C72        1.0     0.983476      0.911552      0.521095     Biso  1.000000 C
   C73        1.0     0.409922      0.354612      0.511105     Biso  1.000000 C
   C74        1.0     0.590078      0.645388      0.511105     Biso  1.000000 C
   C75        1.0     0.354612      0.590078      0.488895     Biso  1.000000 C
   C76        1.0     0.645388      0.409922      0.488895     Biso  1.000000 C
   C77        1.0     0.090078      0.854612      0.488895     Biso  1.000000 C
   C78        1.0     0.909922      0.145388      0.488895     Biso  1.000000 C
   C79        1.0     0.145388      0.090078      0.511105     Biso  1.000000 C
   C80        1.0     0.854612      0.909922      0.511105     Biso  1.000000 C
   C81        1.0     0.360493      0.347305      0.550635     Biso  1.000000 C
   C82        1.0     0.639507      0.652695      0.550635     Biso  1.000000 C
   C83        1.0     0.347305      0.639507      0.449365     Biso  1.000000 C
   C84        1.0     0.652695      0.360493      0.449365     Biso  1.000000 C
   C85        1.0     0.139507      0.847305      0.449365     Biso  1.000000 C
   C86        1.0     0.860493      0.152695      0.449365     Biso  1.000000 C
   C87        1.0     0.152695      0.139507      0.550635     Biso  1.000000 C
   C88        1.0     0.847305      0.860493      0.550635     Biso  1.000000 C
   C89        1.0     0.274734      0.400662      0.609214     Biso  1.000000 C
   C90        1.0     0.725266      0.599338      0.609214     Biso  1.000000 C
   C91        1.0     0.400662      0.725266      0.390786     Biso  1.000000 C
   C92        1.0     0.599338      0.274734      0.390786     Biso  1.000000 C
   C93        1.0     0.225266      0.900662      0.390786     Biso  1.000000 C
   C94        1.0     0.774734      0.099338      0.390786     Biso  1.000000 C
   C95        1.0     0.099338      0.225266      0.609214     Biso  1.000000 C
   C96        1.0     0.900662      0.774734      0.609214     Biso  1.000000 C
   C97        1.0     0.333483      0.408189      0.575067     Biso  1.000000 C
   C98        1.0     0.666517      0.591811      0.575067     Biso  1.000000 C
   C99        1.0     0.408189      0.666517      0.424933     Biso  1.000000 C
   C100       1.0     0.591811      0.333483      0.424933     Biso  1.000000 C
   C101       1.0     0.166517      0.908189      0.424933     Biso  1.000000 C
   C102       1.0     0.833483      0.091811      0.424933     Biso  1.000000 C
   C103       1.0     0.091811      0.166517      0.575067     Biso  1.000000 C
   C104       1.0     0.908189      0.833483      0.575067     Biso  1.000000 C
   C105       1.0     0.327889      0.279798      0.559225     Biso  1.000000 C
   C106       1.0     0.672111      0.720202      0.559225     Biso  1.000000 C
   C107       1.0     0.279798      0.672111      0.440775     Biso  1.000000 C
   C108       1.0     0.720202      0.327889      0.440775     Biso  1.000000 C
   C109       1.0     0.172111      0.779798      0.440775     Biso  1.000000 C
   C110       1.0     0.827889      0.220202      0.440775     Biso  1.000000 C
   C111       1.0     0.220202      0.172111      0.559225     Biso  1.000000 C
   C112       1.0     0.779798      0.827889      0.559225     Biso  1.000000 C
   C113       1.0     0.262918      0.130017      0.479693     Biso  1.000000 C
   C114       1.0     0.737082      0.869983      0.479693     Biso  1.000000 C
   C115       1.0     0.130017      0.737082      0.520307     Biso  1.000000 C
   C116       1.0     0.869983      0.262918      0.520307     Biso  1.000000 C
   C117       1.0     0.237082      0.630017      0.520307     Biso  1.000000 C
   C118       1.0     0.762918      0.369983      0.520307     Biso  1.000000 C
   C119       1.0     0.369983      0.237082      0.479693     Biso  1.000000 C
   C120       1.0     0.630017      0.762918      0.479693     Biso  1.000000 C
   C121       1.0     0.272017      0.174668      0.521118     Biso  1.000000 C
   C122       1.0     0.727983      0.825332      0.521118     Biso  1.000000 C
   C123       1.0     0.174668      0.727983      0.478882     Biso  1.000000 C
   C124       1.0     0.825332      0.272017      0.478882     Biso  1.000000 C
   C125       1.0     0.227983      0.674668      0.478882     Biso  1.000000 C
   C126       1.0     0.772017      0.325332      0.478882     Biso  1.000000 C
   C127       1.0     0.325332      0.227983      0.521118     Biso  1.000000 C
   C128       1.0     0.674668      0.772017      0.521118     Biso  1.000000 C
   C129       1.0     0.417312      0.296143      0.477314     Biso  1.000000 C
   C130       1.0     0.582688      0.703857      0.477314     Biso  1.000000 C
   C131       1.0     0.296143      0.582688      0.522686     Biso  1.000000 C
   C132       1.0     0.703857      0.417312      0.522686     Biso  1.000000 C
   C133       1.0     0.082688      0.796143      0.522686     Biso  1.000000 C
   C134       1.0     0.917312      0.203857      0.522686     Biso  1.000000 C
   C135       1.0     0.203857      0.082688      0.477314     Biso  1.000000 C
   C136       1.0     0.796143      0.917312      0.477314     Biso  1.000000 C
   C137       1.0     0.368847      0.184674      0.442222     Biso  1.000000 C
   C138       1.0     0.631153      0.815326      0.442222     Biso  1.000000 C
   C139       1.0     0.184674      0.631153      0.557778     Biso  1.000000 C
   C140       1.0     0.815326      0.368847      0.557778     Biso  1.000000 C
   C141       1.0     0.131153      0.684674      0.557778     Biso  1.000000 C
   C142       1.0     0.868847      0.315326      0.557778     Biso  1.000000 C
   C143       1.0     0.315326      0.131153      0.442222     Biso  1.000000 C
   C144       1.0     0.684674      0.868847      0.442222     Biso  1.000000 C
   C145       1.0     0.153649      0.440310      0.634587     Biso  1.000000 C
   C146       1.0     0.846351      0.559690      0.634587     Biso  1.000000 C
   C147       1.0     0.440310      0.846351      0.365413     Biso  1.000000 C
   C148       1.0     0.559690      0.153649      0.365413     Biso  1.000000 C
   C149       1.0     0.346351      0.940310      0.365413     Biso  1.000000 C
   C150       1.0     0.653649      0.059690      0.365413     Biso  1.000000 C
   C151       1.0     0.059690      0.346351      0.634587     Biso  1.000000 C
   C152       1.0     0.940310      0.653649      0.634587     Biso  1.000000 C
   C153       1.0     0.099805      0.493135      0.634291     Biso  1.000000 C
   C154       1.0     0.900195      0.506865      0.634291     Biso  1.000000 C
   C155       1.0     0.493135      0.900195      0.365709     Biso  1.000000 C
   C156       1.0     0.506865      0.099805      0.365709     Biso  1.000000 C
   C157       1.0     0.400195      0.993135      0.365709     Biso  1.000000 C
   C158       1.0     0.599805      0.006865      0.365709     Biso  1.000000 C
   C159       1.0     0.006865      0.400195      0.634291     Biso  1.000000 C
   C160       1.0     0.993135      0.599805      0.634291     Biso  1.000000 C
   C161       1.0     0.116143      0.562548      0.617274     Biso  1.000000 C
   C162       1.0     0.883857      0.437452      0.617274     Biso  1.000000 C
   C163       1.0     0.562548      0.883857      0.382726     Biso  1.000000 C
   C164       1.0     0.437452      0.116143      0.382726     Biso  1.000000 C
   C165       1.0     0.383857      0.062548      0.382726     Biso  1.000000 C
   C166       1.0     0.616143      0.937452      0.382726     Biso  1.000000 C
   C167       1.0     0.937452      0.383857      0.617274     Biso  1.000000 C
   C168       1.0     0.062548      0.616143      0.617274     Biso  1.000000 C
   C169       1.0     0.026589      0.473411      0.640109     Biso  1.000000 C
   C170       1.0     0.973411      0.526589      0.640109     Biso  1.000000 C
   C171       1.0     0.473411      0.973411      0.359890     Biso  1.000000 C
   C172       1.0     0.526589      0.026589      0.359890     Biso  1.000000 C
   C173       1.0     0.132214      0.367786      0.642000     Biso  1.000000 C
   C174       1.0     0.867786      0.632214      0.642000     Biso  1.000000 C
   C175       1.0     0.367786      0.867786      0.358000     Biso  1.000000 C
   C176       1.0     0.632214      0.132214      0.358000     Biso  1.000000 C
   C177       1.0     0.184231      0.315769      0.639470     Biso  1.000000 C
   C178       1.0     0.815769      0.684231      0.639470     Biso  1.000000 C
   C179       1.0     0.315769      0.815769      0.360530     Biso  1.000000 C
   C180       1.0     0.684231      0.184231      0.360530     Biso  1.000000 C
