# 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                         24.64182
_cell_length_b                         24.64182
_cell_length_c                         28.10271
_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     0.170055      0.587858      0.620715     Biso  1.000000 C
   C2         1.0     0.829945      0.412142      0.620715     Biso  1.000000 C
   C3         1.0     0.587858      0.829945      0.379285     Biso  1.000000 C
   C4         1.0     0.412142      0.170055      0.379285     Biso  1.000000 C
   C5         1.0     0.329945      0.087858      0.379285     Biso  1.000000 C
   C6         1.0     0.670055      0.912142      0.379285     Biso  1.000000 C
   C7         1.0     0.912142      0.329945      0.620715     Biso  1.000000 C
   C8         1.0     0.087858      0.670055      0.620715     Biso  1.000000 C
   C9         1.0     0.344437      0.519614      0.556149     Biso  1.000000 C
   C10        1.0     0.655563      0.480386      0.556149     Biso  1.000000 C
   C11        1.0     0.519614      0.655563      0.443851     Biso  1.000000 C
   C12        1.0     0.480386      0.344437      0.443851     Biso  1.000000 C
   C13        1.0     0.155563      0.019614      0.443851     Biso  1.000000 C
   C14        1.0     0.844437      0.980386      0.443851     Biso  1.000000 C
   C15        1.0     0.980386      0.155563      0.556149     Biso  1.000000 C
   C16        1.0     0.019614      0.844437      0.556149     Biso  1.000000 C
   C17        1.0     0.299901      0.513714      0.588922     Biso  1.000000 C
   C18        1.0     0.700099      0.486286      0.588922     Biso  1.000000 C
   C19        1.0     0.513714      0.700099      0.411078     Biso  1.000000 C
   C20        1.0     0.486286      0.299901      0.411078     Biso  1.000000 C
   C21        1.0     0.200099      0.013714      0.411078     Biso  1.000000 C
   C22        1.0     0.799901      0.986286      0.411078     Biso  1.000000 C
   C23        1.0     0.986286      0.200099      0.588922     Biso  1.000000 C
   C24        1.0     0.013714      0.799901      0.588922     Biso  1.000000 C
   C25        1.0     0.211687      0.547667      0.620558     Biso  1.000000 C
   C26        1.0     0.788314      0.452333      0.620558     Biso  1.000000 C
   C27        1.0     0.547667      0.788314      0.379442     Biso  1.000000 C
   C28        1.0     0.452333      0.211687      0.379442     Biso  1.000000 C
   C29        1.0     0.288313      0.047667      0.379442     Biso  1.000000 C
   C30        1.0     0.711686      0.952333      0.379442     Biso  1.000000 C
   C31        1.0     0.952333      0.288313      0.620558     Biso  1.000000 C
   C32        1.0     0.047667      0.711686      0.620558     Biso  1.000000 C
   C33        1.0     0.257290      0.552971      0.589391     Biso  1.000000 C
   C34        1.0     0.742710      0.447029      0.589391     Biso  1.000000 C
   C35        1.0     0.552971      0.742710      0.410609     Biso  1.000000 C
   C36        1.0     0.447029      0.257290      0.410609     Biso  1.000000 C
   C37        1.0     0.242710      0.052971      0.410609     Biso  1.000000 C
   C38        1.0     0.757290      0.947029      0.410609     Biso  1.000000 C
   C39        1.0     0.947029      0.242710      0.589391     Biso  1.000000 C
   C40        1.0     0.052971      0.757290      0.589391     Biso  1.000000 C
   C41        1.0     0.293673      0.465785      0.616641     Biso  1.000000 C
   C42        1.0     0.706327      0.534215      0.616641     Biso  1.000000 C
   C43        1.0     0.465785      0.706327      0.383359     Biso  1.000000 C
   C44        1.0     0.534215      0.293673      0.383359     Biso  1.000000 C
   C45        1.0     0.206327      0.965785      0.383359     Biso  1.000000 C
   C46        1.0     0.793673      0.034215      0.383359     Biso  1.000000 C
   C47        1.0     0.034215      0.206327      0.616641     Biso  1.000000 C
   C48        1.0     0.965785      0.793673      0.616641     Biso  1.000000 C
   C49        1.0     0.244987      0.457609      0.644380     Biso  1.000000 C
   C50        1.0     0.755013      0.542391      0.644380     Biso  1.000000 C
   C51        1.0     0.457609      0.755013      0.355620     Biso  1.000000 C
   C52        1.0     0.542391      0.244987      0.355620     Biso  1.000000 C
   C53        1.0     0.255013      0.957609      0.355620     Biso  1.000000 C
   C54        1.0     0.744987      0.042391      0.355620     Biso  1.000000 C
   C55        1.0     0.042391      0.255013      0.644380     Biso  1.000000 C
   C56        1.0     0.957609      0.744987      0.644380     Biso  1.000000 C
   C57        1.0     0.204119      0.498661      0.646540     Biso  1.000000 C
   C58        1.0     0.795881      0.501339      0.646540     Biso  1.000000 C
   C59        1.0     0.498661      0.795881      0.353460     Biso  1.000000 C
   C60        1.0     0.501339      0.204119      0.353460     Biso  1.000000 C
   C61        1.0     0.295881      0.998661      0.353460     Biso  1.000000 C
   C62        1.0     0.704119      0.001339      0.353460     Biso  1.000000 C
   C63        1.0     0.001339      0.295881      0.646540     Biso  1.000000 C
   C64        1.0     0.998661      0.704119      0.646540     Biso  1.000000 C
   C65        1.0     0.233274      0.405562      0.664123     Biso  1.000000 C
   C66        1.0     0.766726      0.594438      0.664123     Biso  1.000000 C
   C67        1.0     0.405562      0.766726      0.335877     Biso  1.000000 C
   C68        1.0     0.594438      0.233274      0.335877     Biso  1.000000 C
   C69        1.0     0.266726      0.905562      0.335877     Biso  1.000000 C
   C70        1.0     0.733274      0.094438      0.335877     Biso  1.000000 C
   C71        1.0     0.094438      0.266726      0.664123     Biso  1.000000 C
   C72        1.0     0.905562      0.733274      0.664123     Biso  1.000000 C
   C73        1.0     0.276998      0.263906      0.645424     Biso  1.000000 C
   C74        1.0     0.723002      0.736094      0.645424     Biso  1.000000 C
   C75        1.0     0.263906      0.723002      0.354576     Biso  1.000000 C
   C76        1.0     0.736094      0.276998      0.354576     Biso  1.000000 C
   C77        1.0     0.223002      0.763906      0.354576     Biso  1.000000 C
   C78        1.0     0.776998      0.236094      0.354576     Biso  1.000000 C
   C79        1.0     0.236094      0.223002      0.645424     Biso  1.000000 C
   C80        1.0     0.763906      0.776998      0.645424     Biso  1.000000 C
   C81        1.0     0.256379      0.310126      0.669742     Biso  1.000000 C
   C82        1.0     0.743621      0.689874      0.669742     Biso  1.000000 C
   C83        1.0     0.310126      0.743621      0.330258     Biso  1.000000 C
   C84        1.0     0.689874      0.256379      0.330258     Biso  1.000000 C
   C85        1.0     0.243621      0.810126      0.330258     Biso  1.000000 C
   C86        1.0     0.756379      0.189874      0.330258     Biso  1.000000 C
   C87        1.0     0.189874      0.243621      0.669742     Biso  1.000000 C
   C88        1.0     0.810126      0.756379      0.669742     Biso  1.000000 C
   C89        1.0     0.460878      0.437836      0.504182     Biso  1.000000 C
   C90        1.0     0.539122      0.562164      0.504182     Biso  1.000000 C
   C91        1.0     0.437836      0.539122      0.495818     Biso  1.000000 C
   C92        1.0     0.562164      0.460878      0.495818     Biso  1.000000 C
   C93        1.0     0.039122      0.937836      0.495818     Biso  1.000000 C
   C94        1.0     0.960878      0.062164      0.495818     Biso  1.000000 C
   C95        1.0     0.062164      0.039122      0.504182     Biso  1.000000 C
   C96        1.0     0.937836      0.960878      0.504182     Biso  1.000000 C
   C97        1.0     0.385581      0.479122      0.550884     Biso  1.000000 C
   C98        1.0     0.614419      0.520878      0.550884     Biso  1.000000 C
   C99        1.0     0.479122      0.614419      0.449116     Biso  1.000000 C
   C100       1.0     0.520878      0.385581      0.449116     Biso  1.000000 C
   C101       1.0     0.114419      0.979122      0.449116     Biso  1.000000 C
   C102       1.0     0.885581      0.020878      0.449116     Biso  1.000000 C
   C103       1.0     0.020878      0.114419      0.550884     Biso  1.000000 C
   C104       1.0     0.979122      0.885581      0.550884     Biso  1.000000 C
   C105       1.0     0.432236      0.486295      0.519832     Biso  1.000000 C
   C106       1.0     0.567764      0.513705      0.519832     Biso  1.000000 C
   C107       1.0     0.486295      0.567764      0.480167     Biso  1.000000 C
   C108       1.0     0.513705      0.432236      0.480167     Biso  1.000000 C
   C109       1.0     0.067764      0.986295      0.480167     Biso  1.000000 C
   C110       1.0     0.932236      0.013705      0.480167     Biso  1.000000 C
   C111       1.0     0.013705      0.067764      0.519832     Biso  1.000000 C
   C112       1.0     0.986295      0.932236      0.519832     Biso  1.000000 C
   C113       1.0     0.432477      0.387445      0.511198     Biso  1.000000 C
   C114       1.0     0.567523      0.612555      0.511198     Biso  1.000000 C
   C115       1.0     0.387445      0.567523      0.488802     Biso  1.000000 C
   C116       1.0     0.612555      0.432477      0.488802     Biso  1.000000 C
   C117       1.0     0.067523      0.887445      0.488802     Biso  1.000000 C
   C118       1.0     0.932477      0.112555      0.488802     Biso  1.000000 C
   C119       1.0     0.112555      0.067523      0.511198     Biso  1.000000 C
   C120       1.0     0.887445      0.932477      0.511198     Biso  1.000000 C
   C121       1.0     0.393672      0.381380      0.548738     Biso  1.000000 C
   C122       1.0     0.606328      0.618620      0.548738     Biso  1.000000 C
   C123       1.0     0.381380      0.606328      0.451262     Biso  1.000000 C
   C124       1.0     0.618620      0.393672      0.451262     Biso  1.000000 C
   C125       1.0     0.106328      0.881380      0.451262     Biso  1.000000 C
   C126       1.0     0.893672      0.118620      0.451262     Biso  1.000000 C
   C127       1.0     0.118620      0.106328      0.548738     Biso  1.000000 C
   C128       1.0     0.881380      0.893672      0.548738     Biso  1.000000 C
   C129       1.0     0.329617      0.421714      0.606281     Biso  1.000000 C
   C130       1.0     0.670383      0.578286      0.606281     Biso  1.000000 C
   C131       1.0     0.421714      0.670383      0.393719     Biso  1.000000 C
   C132       1.0     0.578286      0.329617      0.393719     Biso  1.000000 C
   C133       1.0     0.170383      0.921714      0.393719     Biso  1.000000 C
   C134       1.0     0.829617      0.078286      0.393719     Biso  1.000000 C
   C135       1.0     0.078286      0.170383      0.606281     Biso  1.000000 C
   C136       1.0     0.921714      0.829617      0.606281     Biso  1.000000 C
   C137       1.0     0.372472      0.427818      0.571884     Biso  1.000000 C
   C138       1.0     0.627528      0.572182      0.571884     Biso  1.000000 C
   C139       1.0     0.427818      0.627528      0.428116     Biso  1.000000 C
   C140       1.0     0.572182      0.372472      0.428116     Biso  1.000000 C
   C141       1.0     0.127528      0.927818      0.428116     Biso  1.000000 C
   C142       1.0     0.872472      0.072182      0.428116     Biso  1.000000 C
   C143       1.0     0.072182      0.127528      0.571884     Biso  1.000000 C
   C144       1.0     0.927818      0.872472      0.571884     Biso  1.000000 C
   C145       1.0     0.370445      0.329716      0.558810     Biso  1.000000 C
   C146       1.0     0.629555      0.670284      0.558810     Biso  1.000000 C
   C147       1.0     0.329716      0.629555      0.441190     Biso  1.000000 C
   C148       1.0     0.670284      0.370445      0.441190     Biso  1.000000 C
   C149       1.0     0.129555      0.829716      0.441190     Biso  1.000000 C
   C150       1.0     0.870445      0.170284      0.441190     Biso  1.000000 C
   C151       1.0     0.170284      0.129555      0.558810     Biso  1.000000 C
   C152       1.0     0.829716      0.870445      0.558810     Biso  1.000000 C
   C153       1.0     0.336554      0.322539      0.599179     Biso  1.000000 C
   C154       1.0     0.663446      0.677461      0.599179     Biso  1.000000 C
   C155       1.0     0.322539      0.663446      0.400821     Biso  1.000000 C
   C156       1.0     0.677461      0.336554      0.400821     Biso  1.000000 C
   C157       1.0     0.163446      0.822539      0.400821     Biso  1.000000 C
   C158       1.0     0.836554      0.177461      0.400821     Biso  1.000000 C
   C159       1.0     0.177461      0.163446      0.599179     Biso  1.000000 C
   C160       1.0     0.822539      0.836554      0.599179     Biso  1.000000 C
   C161       1.0     0.271654      0.362716      0.656551     Biso  1.000000 C
   C162       1.0     0.728346      0.637284      0.656551     Biso  1.000000 C
   C163       1.0     0.362716      0.728346      0.343449     Biso  1.000000 C
   C164       1.0     0.637284      0.271654      0.343449     Biso  1.000000 C
   C165       1.0     0.228346      0.862716      0.343449     Biso  1.000000 C
   C166       1.0     0.771654      0.137284      0.343449     Biso  1.000000 C
   C167       1.0     0.137284      0.228346      0.656551     Biso  1.000000 C
   C168       1.0     0.862716      0.771654      0.656551     Biso  1.000000 C
   C169       1.0     0.316208      0.369128      0.623805     Biso  1.000000 C
   C170       1.0     0.683792      0.630872      0.623805     Biso  1.000000 C
   C171       1.0     0.369128      0.683792      0.376195     Biso  1.000000 C
   C172       1.0     0.630872      0.316208      0.376195     Biso  1.000000 C
   C173       1.0     0.183792      0.869128      0.376195     Biso  1.000000 C
   C174       1.0     0.816208      0.130872      0.376195     Biso  1.000000 C
   C175       1.0     0.130872      0.183792      0.623805     Biso  1.000000 C
   C176       1.0     0.869128      0.816208      0.623805     Biso  1.000000 C
   C177       1.0     0.312623      0.270193      0.607276     Biso  1.000000 C
   C178       1.0     0.687377      0.729807      0.607276     Biso  1.000000 C
   C179       1.0     0.270193      0.687377      0.392724     Biso  1.000000 C
   C180       1.0     0.729807      0.312623      0.392724     Biso  1.000000 C
   C181       1.0     0.187377      0.770193      0.392724     Biso  1.000000 C
   C182       1.0     0.812623      0.229807      0.392724     Biso  1.000000 C
   C183       1.0     0.229807      0.187377      0.607276     Biso  1.000000 C
   C184       1.0     0.770193      0.812623      0.607276     Biso  1.000000 C
   C185       1.0     0.259541      0.158884      0.528299     Biso  1.000000 C
   C186       1.0     0.740459      0.841116      0.528299     Biso  1.000000 C
   C187       1.0     0.158884      0.740459      0.471701     Biso  1.000000 C
   C188       1.0     0.841116      0.259541      0.471701     Biso  1.000000 C
   C189       1.0     0.240459      0.658884      0.471701     Biso  1.000000 C
   C190       1.0     0.759541      0.341116      0.471701     Biso  1.000000 C
   C191       1.0     0.341116      0.240459      0.528299     Biso  1.000000 C
   C192       1.0     0.658884      0.759541      0.528299     Biso  1.000000 C
   C193       1.0     0.269123      0.189739      0.570001     Biso  1.000000 C
   C194       1.0     0.730877      0.810261      0.570001     Biso  1.000000 C
   C195       1.0     0.189739      0.730877      0.429999     Biso  1.000000 C
   C196       1.0     0.810261      0.269123      0.429999     Biso  1.000000 C
   C197       1.0     0.230877      0.689739      0.429999     Biso  1.000000 C
   C198       1.0     0.769123      0.310261      0.429999     Biso  1.000000 C
   C199       1.0     0.310261      0.230877      0.570001     Biso  1.000000 C
   C200       1.0     0.689739      0.769123      0.570001     Biso  1.000000 C
   C201       1.0     0.439861      0.342615      0.479501     Biso  1.000000 C
   C202       1.0     0.560139      0.657385      0.479501     Biso  1.000000 C
   C203       1.0     0.342615      0.560139      0.520499     Biso  1.000000 C
   C204       1.0     0.657385      0.439861      0.520499     Biso  1.000000 C
   C205       1.0     0.060139      0.842615      0.520499     Biso  1.000000 C
   C206       1.0     0.939861      0.157385      0.520499     Biso  1.000000 C
   C207       1.0     0.157385      0.060139      0.479501     Biso  1.000000 C
   C208       1.0     0.842615      0.939861      0.479501     Biso  1.000000 C
   C209       1.0     0.407066      0.255621      0.446913     Biso  1.000000 C
   C210       1.0     0.592934      0.744379      0.446913     Biso  1.000000 C
   C211       1.0     0.255621      0.592934      0.553087     Biso  1.000000 C
   C212       1.0     0.744379      0.407066      0.553087     Biso  1.000000 C
   C213       1.0     0.092934      0.755621      0.553087     Biso  1.000000 C
   C214       1.0     0.907066      0.244379      0.553087     Biso  1.000000 C
   C215       1.0     0.244379      0.092934      0.446913     Biso  1.000000 C
   C216       1.0     0.755621      0.907066      0.446913     Biso  1.000000 C
   C217       1.0     0.374367      0.287491      0.524491     Biso  1.000000 C
   C218       1.0     0.625633      0.712509      0.524491     Biso  1.000000 C
   C219       1.0     0.287491      0.625633      0.475509     Biso  1.000000 C
   C220       1.0     0.712509      0.374367      0.475509     Biso  1.000000 C
   C221       1.0     0.125633      0.787491      0.475509     Biso  1.000000 C
   C222       1.0     0.874367      0.212509      0.475509     Biso  1.000000 C
   C223       1.0     0.212509      0.125633      0.524491     Biso  1.000000 C
   C224       1.0     0.787491      0.874367      0.524491     Biso  1.000000 C
   C225       1.0     0.406752      0.295541      0.483518     Biso  1.000000 C
   C226       1.0     0.593248      0.704459      0.483518     Biso  1.000000 C
   C227       1.0     0.295541      0.593248      0.516482     Biso  1.000000 C
   C228       1.0     0.704459      0.406752      0.516482     Biso  1.000000 C
   C229       1.0     0.093248      0.795541      0.516482     Biso  1.000000 C
   C230       1.0     0.906752      0.204459      0.516482     Biso  1.000000 C
   C231       1.0     0.204459      0.093248      0.483518     Biso  1.000000 C
   C232       1.0     0.795541      0.906752      0.483518     Biso  1.000000 C
   C233       1.0     0.369315      0.212155      0.448488     Biso  1.000000 C
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   C289       1.0     0.151683      0.487595      0.666679     Biso  1.000000 C
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   C303       1.0     0.985124      0.444164      0.679315     Biso  1.000000 C
   C304       1.0     0.014876      0.555835      0.679315     Biso  1.000000 C
   C305       1.0     0.081855      0.418145      0.683839     Biso  1.000000 C
   C306       1.0     0.918145      0.581855      0.683839     Biso  1.000000 C
   C307       1.0     0.418145      0.918145      0.316161     Biso  1.000000 C
   C308       1.0     0.581855      0.081855      0.316161     Biso  1.000000 C
   C309       1.0     0.041049      0.458951      0.683529     Biso  1.000000 C
   C310       1.0     0.958951      0.541049      0.683529     Biso  1.000000 C
   C311       1.0     0.458951      0.958951      0.316471     Biso  1.000000 C
   C312       1.0     0.541049      0.041049      0.316471     Biso  1.000000 C
   C313       1.0     0.162550      0.337450      0.686380     Biso  1.000000 C
   C314       1.0     0.837450      0.662550      0.686380     Biso  1.000000 C
   C315       1.0     0.337450      0.837450      0.313620     Biso  1.000000 C
   C316       1.0     0.662550      0.162550      0.313620     Biso  1.000000 C
   C317       1.0     0.202433      0.297567      0.684376     Biso  1.000000 C
   C318       1.0     0.797567      0.702433      0.684376     Biso  1.000000 C
   C319       1.0     0.297567      0.797567      0.315624     Biso  1.000000 C
   C320       1.0     0.702433      0.202433      0.315624     Biso  1.000000 C
