# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2020

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

# CRYSTAL DATA

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

data_VESTA_phase_1


_chemical_name_common                  ''
_cell_length_a                         44.20000
_cell_length_b                         44.20000
_cell_length_c                         15.10000
_cell_angle_alpha                      90
_cell_angle_beta                       90
_cell_angle_gamma                      120
_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_U_iso_or_equiv
   _atom_site_type_symbol
   C1         1.0     0.036740      0.018370     -0.645780     Uiso  0.012670 C
   C2         1.0     0.018370      0.036740     -0.645780     Uiso  0.012670 C
   C3         1.0     0.074600      0.037290     -0.645780     Uiso  0.012670 C
   C4         1.0     0.092970      0.074030     -0.645780     Uiso  0.012670 C
   C5         1.0     0.148540      0.074270     -0.645780     Uiso  0.012670 C
   C6         1.0     0.129700      0.092400     -0.645780     Uiso  0.012670 C
   C7         1.0     0.092970      0.018930     -0.645780     Uiso  0.012670 C
   C8         1.0     0.129700      0.037290     -0.645780     Uiso  0.012670 C
   C9         1.0     0.186860      0.093430     -0.645780     Uiso  0.012670 C
   C10        1.0     0.205230      0.130160     -0.645780     Uiso  0.012670 C
   C11        1.0     0.205230      0.075060     -0.645780     Uiso  0.012670 C
   C12        1.0     0.241960      0.148530     -0.645780     Uiso  0.012670 C
   C13        1.0     0.241960      0.093430     -0.645780     Uiso  0.012670 C
   C14        1.0     0.260330      0.130170     -0.645780     Uiso  0.012670 C
   C15        1.0     0.298640      0.149330     -0.645780     Uiso  0.012670 C
   C16        1.0     0.317010      0.186060     -0.645780     Uiso  0.012670 C
   H17        1.0     0.032540      0.065080     -0.645780     Uiso  0.012670 H
   H18        1.0     0.144340      0.120980     -0.645780     Uiso  0.012670 H
   H19        1.0     0.256140      0.176880     -0.645780     Uiso  0.012670 H
   H20        1.0     0.078800      0.088200     -0.645780     Uiso  0.012670 H
   H21        1.0     0.190600      0.144100     -0.645780     Uiso  0.012670 H
   H22        1.0     0.302400      0.200000     -0.645780     Uiso  0.012670 H
   H23        1.0     0.078800      0.490580     -0.645780     Uiso  0.012670 H
   H24        1.0     0.190600      0.046480     -0.645780     Uiso  0.012670 H
   H25        1.0     0.143880      0.023120     -0.645780     Uiso  0.012670 H
   H26        1.0     0.255680      0.079020     -0.645780     Uiso  0.012670 H
   C27        1.0     0.481630      0.018370     -0.645780     Uiso  0.012670 C
   C28        1.0     0.463260      0.481630     -0.645780     Uiso  0.012670 C
   C29        1.0     0.462710      0.037310     -0.645780     Uiso  0.012670 C
   C30        1.0     0.425970      0.018940     -0.645780     Uiso  0.012670 C
   C31        1.0     0.425730      0.074270     -0.645780     Uiso  0.012670 C
   C32        1.0     0.407600      0.037300     -0.645780     Uiso  0.012670 C
   C33        1.0     0.481070      0.074050     -0.645780     Uiso  0.012670 C
   C34        1.0     0.462710      0.092410     -0.645780     Uiso  0.012670 C
   C35        1.0     0.406570      0.093430     -0.645780     Uiso  0.012670 C
   C36        1.0     0.369840      0.075060     -0.645780     Uiso  0.012670 C
   C37        1.0     0.424940      0.130170     -0.645780     Uiso  0.012670 C
   C38        1.0     0.351470      0.093430     -0.645780     Uiso  0.012670 C
   C39        1.0     0.406570      0.148530     -0.645780     Uiso  0.012670 C
   C40        1.0     0.369830      0.130160     -0.645780     Uiso  0.012670 C
   C41        1.0     0.350670      0.149320     -0.645780     Uiso  0.012670 C
   C42        1.0     0.313940      0.130950     -0.645780     Uiso  0.012670 C
   H43        1.0     0.434920      0.467460     -0.645780     Uiso  0.012670 H
   H44        1.0     0.379020      0.023360     -0.645780     Uiso  0.012670 H
   H45        1.0     0.323120      0.079260     -0.645780     Uiso  0.012670 H
   H46        1.0     0.411800      0.490600     -0.645780     Uiso  0.012670 H
   H47        1.0     0.355900      0.046500     -0.645780     Uiso  0.012670 H
   H48        1.0     0.300000      0.102400     -0.645780     Uiso  0.012670 H
   H49        1.0     0.009420      0.088220     -0.645780     Uiso  0.012670 H
   H50        1.0     0.453520      0.144120     -0.645780     Uiso  0.012670 H
   H51        1.0     0.476880      0.120750     -0.645780     Uiso  0.012670 H
   H52        1.0     0.420980      0.176650     -0.645780     Uiso  0.012670 H
   C53        1.0     0.481630      0.463260     -0.645780     Uiso  0.012670 C
   C54        1.0     0.018370      0.481630     -0.645780     Uiso  0.012670 C
   C55        1.0     0.462690      0.425400     -0.645780     Uiso  0.012670 C
   C56        1.0     0.481060      0.407030     -0.645780     Uiso  0.012670 C
   C57        1.0     0.425730      0.351460     -0.645780     Uiso  0.012670 C
   C58        1.0     0.462700      0.370300     -0.645780     Uiso  0.012670 C
   C59        1.0     0.425960      0.407030     -0.645780     Uiso  0.012670 C
   C60        1.0     0.407590      0.370300     -0.645780     Uiso  0.012670 C
   C61        1.0     0.406570      0.313140     -0.645780     Uiso  0.012670 C
   C62        1.0     0.424940      0.294770     -0.645780     Uiso  0.012670 C
   C63        1.0     0.369830      0.294770     -0.645780     Uiso  0.012670 C
   C64        1.0     0.406570      0.258040     -0.645780     Uiso  0.012670 C
   C65        1.0     0.351470      0.258040     -0.645780     Uiso  0.012670 C
   C66        1.0     0.369840      0.239670     -0.645780     Uiso  0.012670 C
   C67        1.0     0.350680      0.201360     -0.645780     Uiso  0.012670 C
   C68        1.0     0.369050      0.182990     -0.645780     Uiso  0.012670 C
   H69        1.0     0.032540      0.467460     -0.645780     Uiso  0.012670 H
   H70        1.0     0.476640      0.355660     -0.645780     Uiso  0.012670 H
   H71        1.0     0.420740      0.243860     -0.645780     Uiso  0.012670 H
   H72        1.0     0.009400      0.421200     -0.645780     Uiso  0.012670 H
   H73        1.0     0.453500      0.309400     -0.645780     Uiso  0.012670 H
   H74        1.0     0.397600      0.197600     -0.645780     Uiso  0.012670 H
   H75        1.0     0.411780      0.421200     -0.645780     Uiso  0.012670 H
   H76        1.0     0.355880      0.309400     -0.645780     Uiso  0.012670 H
   H77        1.0     0.379250      0.356120     -0.645780     Uiso  0.012670 H
   H78        1.0     0.323350      0.244320     -0.645780     Uiso  0.012670 H
   C79        1.0     0.018370      0.036740      0.105880     Uiso  0.012670 C
   C80        1.0     0.036740      0.018370      0.105880     Uiso  0.012670 C
   C81        1.0     0.037290      0.074600      0.105880     Uiso  0.012670 C
   C82        1.0     0.074030      0.092970      0.105880     Uiso  0.012670 C
   C83        1.0     0.074270      0.148540      0.105880     Uiso  0.012670 C
   C84        1.0     0.092400      0.129700      0.105880     Uiso  0.012670 C
   C85        1.0     0.018930      0.092970      0.105880     Uiso  0.012670 C
   C86        1.0     0.037290      0.129700      0.105880     Uiso  0.012670 C
   C87        1.0     0.093430      0.186860      0.105880     Uiso  0.012670 C
   C88        1.0     0.130160      0.205230      0.105880     Uiso  0.012670 C
   C89        1.0     0.075060      0.205230      0.105880     Uiso  0.012670 C
   C90        1.0     0.148530      0.241960      0.105880     Uiso  0.012670 C
   C91        1.0     0.093430      0.241960      0.105880     Uiso  0.012670 C
   C92        1.0     0.130170      0.260330      0.105880     Uiso  0.012670 C
   C93        1.0     0.149330      0.298640      0.105880     Uiso  0.012670 C
   C94        1.0     0.186060      0.317010      0.105880     Uiso  0.012670 C
   H95        1.0     0.065080      0.032540      0.105880     Uiso  0.012670 H
   H96        1.0     0.120980      0.144340      0.105880     Uiso  0.012670 H
   H97        1.0     0.176880      0.256140      0.105880     Uiso  0.012670 H
   H98        1.0     0.088200      0.078800      0.105880     Uiso  0.012670 H
   H99        1.0     0.144100      0.190600      0.105880     Uiso  0.012670 H
   H100       1.0     0.200000      0.302400      0.105880     Uiso  0.012670 H
   H101       1.0     0.490580      0.078800      0.105880     Uiso  0.012670 H
   H102       1.0     0.046480      0.190600      0.105880     Uiso  0.012670 H
   H103       1.0     0.023120      0.143880      0.105880     Uiso  0.012670 H
   H104       1.0     0.079020      0.255680      0.105880     Uiso  0.012670 H
   C105       1.0     0.018370      0.481630      0.105880     Uiso  0.012670 C
   C106       1.0     0.481630      0.463260      0.105880     Uiso  0.012670 C
   C107       1.0     0.037310      0.462700      0.105880     Uiso  0.012670 C
   C108       1.0     0.018940      0.425970      0.105880     Uiso  0.012670 C
   C109       1.0     0.074270      0.425730      0.105880     Uiso  0.012670 C
   C110       1.0     0.037300      0.407600      0.105880     Uiso  0.012670 C
   C111       1.0     0.074040      0.481070      0.105880     Uiso  0.012670 C
   C112       1.0     0.092410      0.462710      0.105880     Uiso  0.012670 C
   C113       1.0     0.093430      0.406570      0.105880     Uiso  0.012670 C
   C114       1.0     0.075060      0.369840      0.105880     Uiso  0.012670 C
   C115       1.0     0.130170      0.424940      0.105880     Uiso  0.012670 C
   C116       1.0     0.093430      0.351470      0.105880     Uiso  0.012670 C
   C117       1.0     0.148530      0.406570      0.105880     Uiso  0.012670 C
   C118       1.0     0.130160      0.369830      0.105880     Uiso  0.012670 C
   C119       1.0     0.149320      0.350670      0.105880     Uiso  0.012670 C
   C120       1.0     0.130950      0.313940      0.105880     Uiso  0.012670 C
   H121       1.0     0.467460      0.434920      0.105880     Uiso  0.012670 H
   H122       1.0     0.023360      0.379020      0.105880     Uiso  0.012670 H
   H123       1.0     0.079260      0.323120      0.105880     Uiso  0.012670 H
   H124       1.0     0.490600      0.411800      0.105880     Uiso  0.012670 H
   H125       1.0     0.046500      0.355900      0.105880     Uiso  0.012670 H
   H126       1.0     0.102400      0.300000      0.105880     Uiso  0.012670 H
   H127       1.0     0.088220      0.009420      0.105880     Uiso  0.012670 H
   H128       1.0     0.144120      0.453520      0.105880     Uiso  0.012670 H
   H129       1.0     0.120750      0.476880      0.105880     Uiso  0.012670 H
   H130       1.0     0.176650      0.420980      0.105880     Uiso  0.012670 H
   C131       1.0     0.463260      0.481630      0.105880     Uiso  0.012670 C
   C132       1.0     0.481630      0.018370      0.105880     Uiso  0.012670 C
   C133       1.0     0.425400      0.462690      0.105880     Uiso  0.012670 C
   C134       1.0     0.407030      0.481060      0.105880     Uiso  0.012670 C
   C135       1.0     0.351460      0.425730      0.105880     Uiso  0.012670 C
   C136       1.0     0.370290      0.462700      0.105880     Uiso  0.012670 C
   C137       1.0     0.407030      0.425960      0.105880     Uiso  0.012670 C
   C138       1.0     0.370300      0.407590      0.105880     Uiso  0.012670 C
   C139       1.0     0.313140      0.406570      0.105880     Uiso  0.012670 C
   C140       1.0     0.294770      0.424940      0.105880     Uiso  0.012670 C
   C141       1.0     0.294770      0.369830      0.105880     Uiso  0.012670 C
   C142       1.0     0.258040      0.406570      0.105880     Uiso  0.012670 C
   C143       1.0     0.258040      0.351470      0.105880     Uiso  0.012670 C
   C144       1.0     0.239670      0.369840      0.105880     Uiso  0.012670 C
   C145       1.0     0.201360      0.350680      0.105880     Uiso  0.012670 C
   C146       1.0     0.182990      0.369050      0.105880     Uiso  0.012670 C
   H147       1.0     0.467460      0.032540      0.105880     Uiso  0.012670 H
   H148       1.0     0.355660      0.476640      0.105880     Uiso  0.012670 H
   H149       1.0     0.243860      0.420740      0.105880     Uiso  0.012670 H
   H150       1.0     0.421200      0.009400      0.105880     Uiso  0.012670 H
   H151       1.0     0.309400      0.453500      0.105880     Uiso  0.012670 H
   H152       1.0     0.197600      0.397600      0.105880     Uiso  0.012670 H
   H153       1.0     0.421200      0.411780      0.105880     Uiso  0.012670 H
   H154       1.0     0.309400      0.355880      0.105880     Uiso  0.012670 H
   H155       1.0     0.356120      0.379250      0.105880     Uiso  0.012670 H
   H156       1.0     0.244320      0.323350      0.105880     Uiso  0.012670 H
   C157       1.0     0.536740      0.018370     -0.645780     Uiso  0.012670 C
   C158       1.0     0.518370      0.036740     -0.645780     Uiso  0.012670 C
   C159       1.0     0.574600      0.037290     -0.645780     Uiso  0.012670 C
   C160       1.0     0.592970      0.074030     -0.645780     Uiso  0.012670 C
   C161       1.0     0.648540      0.074270     -0.645780     Uiso  0.012670 C
   C162       1.0     0.629700      0.092400     -0.645780     Uiso  0.012670 C
   C163       1.0     0.592970      0.018930     -0.645780     Uiso  0.012670 C
   C164       1.0     0.629700      0.037290     -0.645780     Uiso  0.012670 C
   C165       1.0     0.686860      0.093430     -0.645780     Uiso  0.012670 C
   C166       1.0     0.705230      0.130160     -0.645780     Uiso  0.012670 C
   C167       1.0     0.705230      0.075060     -0.645780     Uiso  0.012670 C
   C168       1.0     0.741960      0.148530     -0.645780     Uiso  0.012670 C
   C169       1.0     0.741960      0.093430     -0.645780     Uiso  0.012670 C
   C170       1.0     0.760330      0.130170     -0.645780     Uiso  0.012670 C
   C171       1.0     0.798640      0.149330     -0.645780     Uiso  0.012670 C
   C172       1.0     0.817010      0.186060     -0.645780     Uiso  0.012670 C
   H173       1.0     0.532540      0.065080     -0.645780     Uiso  0.012670 H
   H174       1.0     0.644340      0.120980     -0.645780     Uiso  0.012670 H
   H175       1.0     0.756140      0.176880     -0.645780     Uiso  0.012670 H
   H176       1.0     0.578800      0.088200     -0.645780     Uiso  0.012670 H
   H177       1.0     0.690600      0.144100     -0.645780     Uiso  0.012670 H
   H178       1.0     0.802400      0.200000     -0.645780     Uiso  0.012670 H
   H179       1.0     0.578800      0.490580     -0.645780     Uiso  0.012670 H
   H180       1.0     0.690600      0.046480     -0.645780     Uiso  0.012670 H
   H181       1.0     0.643880      0.023120     -0.645780     Uiso  0.012670 H
   H182       1.0     0.755680      0.079020     -0.645780     Uiso  0.012670 H
   C183       1.0     0.981630      0.018370     -0.645780     Uiso  0.012670 C
   C184       1.0     0.963260      0.481640     -0.645780     Uiso  0.012670 C
   C185       1.0     0.962710      0.037310     -0.645780     Uiso  0.012670 C
   C186       1.0     0.925970      0.018940     -0.645780     Uiso  0.012670 C
   C187       1.0     0.925730      0.074270     -0.645780     Uiso  0.012670 C
   C188       1.0     0.907600      0.037310     -0.645780     Uiso  0.012670 C
   C189       1.0     0.981070      0.074050     -0.645780     Uiso  0.012670 C
   C190       1.0     0.962710      0.092410     -0.645780     Uiso  0.012670 C
   C191       1.0     0.906570      0.093430     -0.645780     Uiso  0.012670 C
   C192       1.0     0.869840      0.075060     -0.645780     Uiso  0.012670 C
   C193       1.0     0.924940      0.130170     -0.645780     Uiso  0.012670 C
   C194       1.0     0.851470      0.093430     -0.645780     Uiso  0.012670 C
   C195       1.0     0.906570      0.148530     -0.645780     Uiso  0.012670 C
   C196       1.0     0.869830      0.130160     -0.645780     Uiso  0.012670 C
   C197       1.0     0.850670      0.149320     -0.645780     Uiso  0.012670 C
   C198       1.0     0.813940      0.130950     -0.645780     Uiso  0.012670 C
   H199       1.0     0.934920      0.467460     -0.645780     Uiso  0.012670 H
   H200       1.0     0.879020      0.023360     -0.645780     Uiso  0.012670 H
   H201       1.0     0.823120      0.079260     -0.645780     Uiso  0.012670 H
   H202       1.0     0.911800      0.490600     -0.645780     Uiso  0.012670 H
   H203       1.0     0.855900      0.046500     -0.645780     Uiso  0.012670 H
   H204       1.0     0.800000      0.102400     -0.645780     Uiso  0.012670 H
   H205       1.0     0.509420      0.088220     -0.645780     Uiso  0.012670 H
   H206       1.0     0.953520      0.144120     -0.645780     Uiso  0.012670 H
   H207       1.0     0.976880      0.120750     -0.645780     Uiso  0.012670 H
   H208       1.0     0.920980      0.176650     -0.645780     Uiso  0.012670 H
   C209       1.0     0.981630      0.463260     -0.645780     Uiso  0.012670 C
   C210       1.0     0.518360      0.481630     -0.645780     Uiso  0.012670 C
   C211       1.0     0.962690      0.425400     -0.645780     Uiso  0.012670 C
   C212       1.0     0.981060      0.407030     -0.645780     Uiso  0.012670 C
   C213       1.0     0.925730      0.351460     -0.645780     Uiso  0.012670 C
   C214       1.0     0.962700      0.370300     -0.645780     Uiso  0.012670 C
   C215       1.0     0.925950      0.407030     -0.645780     Uiso  0.012670 C
   C216       1.0     0.907590      0.370300     -0.645780     Uiso  0.012670 C
   C217       1.0     0.906570      0.313140     -0.645780     Uiso  0.012670 C
   C218       1.0     0.924940      0.294770     -0.645780     Uiso  0.012670 C
   C219       1.0     0.869830      0.294770     -0.645780     Uiso  0.012670 C
   C220       1.0     0.906570      0.258040     -0.645780     Uiso  0.012670 C
   C221       1.0     0.851470      0.258040     -0.645780     Uiso  0.012670 C
   C222       1.0     0.869840      0.239670     -0.645780     Uiso  0.012670 C
   C223       1.0     0.850680      0.201360     -0.645780     Uiso  0.012670 C
   C224       1.0     0.869050      0.182990     -0.645780     Uiso  0.012670 C
   H225       1.0     0.532540      0.467460     -0.645780     Uiso  0.012670 H
   H226       1.0     0.976640      0.355660     -0.645780     Uiso  0.012670 H
   H227       1.0     0.920740      0.243860     -0.645780     Uiso  0.012670 H
   H228       1.0     0.509400      0.421200     -0.645780     Uiso  0.012670 H
   H229       1.0     0.953500      0.309400     -0.645780     Uiso  0.012670 H
   H230       1.0     0.897600      0.197600     -0.645780     Uiso  0.012670 H
   H231       1.0     0.911780      0.421200     -0.645780     Uiso  0.012670 H
   H232       1.0     0.855880      0.309400     -0.645780     Uiso  0.012670 H
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   C235       1.0     0.518370      0.036740      0.105880     Uiso  0.012670 C
   C236       1.0     0.536740      0.018370      0.105880     Uiso  0.012670 C
   C237       1.0     0.537290      0.074600      0.105880     Uiso  0.012670 C
   C238       1.0     0.574030      0.092970      0.105880     Uiso  0.012670 C
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   C241       1.0     0.518930      0.092970      0.105880     Uiso  0.012670 C
   C242       1.0     0.537290      0.129700      0.105880     Uiso  0.012670 C
   C243       1.0     0.593430      0.186860      0.105880     Uiso  0.012670 C
   C244       1.0     0.630160      0.205230      0.105880     Uiso  0.012670 C
   C245       1.0     0.575060      0.205230      0.105880     Uiso  0.012670 C
   C246       1.0     0.648530      0.241960      0.105880     Uiso  0.012670 C
   C247       1.0     0.593430      0.241960      0.105880     Uiso  0.012670 C
   C248       1.0     0.630170      0.260330      0.105880     Uiso  0.012670 C
   C249       1.0     0.649330      0.298640      0.105880     Uiso  0.012670 C
   C250       1.0     0.686060      0.317010      0.105880     Uiso  0.012670 C
   H251       1.0     0.565080      0.032540      0.105880     Uiso  0.012670 H
   H252       1.0     0.620980      0.144340      0.105880     Uiso  0.012670 H
   H253       1.0     0.676880      0.256140      0.105880     Uiso  0.012670 H
   H254       1.0     0.588200      0.078800      0.105880     Uiso  0.012670 H
   H255       1.0     0.644100      0.190600      0.105880     Uiso  0.012670 H
   H256       1.0     0.700000      0.302400      0.105880     Uiso  0.012670 H
   H257       1.0     0.990580      0.078800      0.105880     Uiso  0.012670 H
   H258       1.0     0.546480      0.190600      0.105880     Uiso  0.012670 H
   H259       1.0     0.523120      0.143880      0.105880     Uiso  0.012670 H
   H260       1.0     0.579020      0.255680      0.105880     Uiso  0.012670 H
   C261       1.0     0.518370      0.481630      0.105880     Uiso  0.012670 C
   C262       1.0     0.981630      0.463260      0.105880     Uiso  0.012670 C
   C263       1.0     0.537310      0.462710      0.105880     Uiso  0.012670 C
   C264       1.0     0.518940      0.425970      0.105880     Uiso  0.012670 C
   C265       1.0     0.574270      0.425730      0.105880     Uiso  0.012670 C
   C266       1.0     0.537300      0.407600      0.105880     Uiso  0.012670 C
   C267       1.0     0.574040      0.481070      0.105880     Uiso  0.012670 C
   C268       1.0     0.592410      0.462710      0.105880     Uiso  0.012670 C
   C269       1.0     0.593430      0.406570      0.105880     Uiso  0.012670 C
   C270       1.0     0.575060      0.369840      0.105880     Uiso  0.012670 C
   C271       1.0     0.630170      0.424940      0.105880     Uiso  0.012670 C
   C272       1.0     0.593430      0.351470      0.105880     Uiso  0.012670 C
   C273       1.0     0.648530      0.406570      0.105880     Uiso  0.012670 C
   C274       1.0     0.630160      0.369830      0.105880     Uiso  0.012670 C
   C275       1.0     0.649320      0.350670      0.105880     Uiso  0.012670 C
   C276       1.0     0.630950      0.313940      0.105880     Uiso  0.012670 C
   H277       1.0     0.967460      0.434920      0.105880     Uiso  0.012670 H
   H278       1.0     0.523360      0.379020      0.105880     Uiso  0.012670 H
   H279       1.0     0.579260      0.323120      0.105880     Uiso  0.012670 H
   H280       1.0     0.990600      0.411800      0.105880     Uiso  0.012670 H
   H281       1.0     0.546500      0.355900      0.105880     Uiso  0.012670 H
   H282       1.0     0.602400      0.300000      0.105880     Uiso  0.012670 H
   H283       1.0     0.588220      0.009420      0.105880     Uiso  0.012670 H
   H284       1.0     0.644120      0.453520      0.105880     Uiso  0.012670 H
   H285       1.0     0.620750      0.476880      0.105880     Uiso  0.012670 H
   H286       1.0     0.676650      0.420980      0.105880     Uiso  0.012670 H
   C287       1.0     0.963260      0.481630      0.105880     Uiso  0.012670 C
   C288       1.0     0.981630      0.018370      0.105880     Uiso  0.012670 C
   C289       1.0     0.925400      0.462700      0.105880     Uiso  0.012670 C
   C290       1.0     0.907030      0.481060      0.105880     Uiso  0.012670 C
   C291       1.0     0.851460      0.425730      0.105880     Uiso  0.012670 C
   C292       1.0     0.870300      0.462700      0.105880     Uiso  0.012670 C
   C293       1.0     0.907030      0.425960      0.105880     Uiso  0.012670 C
   C294       1.0     0.870300      0.407590      0.105880     Uiso  0.012670 C
   C295       1.0     0.813140      0.406570      0.105880     Uiso  0.012670 C
   C296       1.0     0.794770      0.424940      0.105880     Uiso  0.012670 C
   C297       1.0     0.794770      0.369830      0.105880     Uiso  0.012670 C
   C298       1.0     0.758040      0.406570      0.105880     Uiso  0.012670 C
   C299       1.0     0.758040      0.351470      0.105880     Uiso  0.012670 C
   C300       1.0     0.739670      0.369840      0.105880     Uiso  0.012670 C
   C301       1.0     0.701360      0.350680      0.105880     Uiso  0.012670 C
   C302       1.0     0.682990      0.369050      0.105880     Uiso  0.012670 C
   H303       1.0     0.967460      0.032540      0.105880     Uiso  0.012670 H
   H304       1.0     0.855660      0.476640      0.105880     Uiso  0.012670 H
   H305       1.0     0.743860      0.420740      0.105880     Uiso  0.012670 H
   H306       1.0     0.921200      0.009400      0.105880     Uiso  0.012670 H
   H307       1.0     0.809400      0.453500      0.105880     Uiso  0.012670 H
   H308       1.0     0.697600      0.397600      0.105880     Uiso  0.012670 H
   H309       1.0     0.921200      0.411780      0.105880     Uiso  0.012670 H
   H310       1.0     0.809400      0.355880      0.105880     Uiso  0.012670 H
   H311       1.0     0.856120      0.379250      0.105880     Uiso  0.012670 H
   H312       1.0     0.744320      0.323350      0.105880     Uiso  0.012670 H
   C313       1.0     0.036740      0.518370     -0.645780     Uiso  0.012670 C
   C314       1.0     0.018370      0.536740     -0.645780     Uiso  0.012670 C
   C315       1.0     0.074600      0.537290     -0.645780     Uiso  0.012670 C
   C316       1.0     0.092970      0.574030     -0.645780     Uiso  0.012670 C
   C317       1.0     0.148540      0.574270     -0.645780     Uiso  0.012670 C
   C318       1.0     0.129700      0.592400     -0.645780     Uiso  0.012670 C
   C319       1.0     0.092970      0.518930     -0.645780     Uiso  0.012670 C
   C320       1.0     0.129700      0.537290     -0.645780     Uiso  0.012670 C
   C321       1.0     0.186860      0.593430     -0.645780     Uiso  0.012670 C
   C322       1.0     0.205230      0.630160     -0.645780     Uiso  0.012670 C
   C323       1.0     0.205230      0.575060     -0.645780     Uiso  0.012670 C
   C324       1.0     0.241960      0.648530     -0.645780     Uiso  0.012670 C
   C325       1.0     0.241960      0.593430     -0.645780     Uiso  0.012670 C
   C326       1.0     0.260330      0.630170     -0.645780     Uiso  0.012670 C
   C327       1.0     0.298640      0.649330     -0.645780     Uiso  0.012670 C
   C328       1.0     0.317010      0.686060     -0.645780     Uiso  0.012670 C
   H329       1.0     0.032540      0.565080     -0.645780     Uiso  0.012670 H
   H330       1.0     0.144340      0.620980     -0.645780     Uiso  0.012670 H
   H331       1.0     0.256140      0.676880     -0.645780     Uiso  0.012670 H
   H332       1.0     0.078800      0.588200     -0.645780     Uiso  0.012670 H
   H333       1.0     0.190600      0.644100     -0.645780     Uiso  0.012670 H
   H334       1.0     0.302400      0.700000     -0.645780     Uiso  0.012670 H
   H335       1.0     0.078800      0.990580     -0.645780     Uiso  0.012670 H
   H336       1.0     0.190600      0.546480     -0.645780     Uiso  0.012670 H
   H337       1.0     0.143880      0.523120     -0.645780     Uiso  0.012670 H
   H338       1.0     0.255680      0.579020     -0.645780     Uiso  0.012670 H
   C339       1.0     0.481630      0.518370     -0.645780     Uiso  0.012670 C
   C340       1.0     0.463260      0.981630     -0.645780     Uiso  0.012670 C
   C341       1.0     0.462710      0.537310     -0.645780     Uiso  0.012670 C
   C342       1.0     0.425970      0.518940     -0.645780     Uiso  0.012670 C
   C343       1.0     0.425730      0.574270     -0.645780     Uiso  0.012670 C
   C344       1.0     0.407600      0.537300     -0.645780     Uiso  0.012670 C
   C345       1.0     0.481070      0.574040     -0.645780     Uiso  0.012670 C
   C346       1.0     0.462710      0.592410     -0.645780     Uiso  0.012670 C
   C347       1.0     0.406570      0.593430     -0.645780     Uiso  0.012670 C
   C348       1.0     0.369840      0.575060     -0.645780     Uiso  0.012670 C
   C349       1.0     0.424940      0.630170     -0.645780     Uiso  0.012670 C
   C350       1.0     0.351470      0.593430     -0.645780     Uiso  0.012670 C
   C351       1.0     0.406570      0.648530     -0.645780     Uiso  0.012670 C
   C352       1.0     0.369830      0.630160     -0.645780     Uiso  0.012670 C
   C353       1.0     0.350670      0.649320     -0.645780     Uiso  0.012670 C
   C354       1.0     0.313940      0.630950     -0.645780     Uiso  0.012670 C
   H355       1.0     0.434920      0.967460     -0.645780     Uiso  0.012670 H
   H356       1.0     0.379020      0.523360     -0.645780     Uiso  0.012670 H
   H357       1.0     0.323120      0.579260     -0.645780     Uiso  0.012670 H
   H358       1.0     0.411800      0.990600     -0.645780     Uiso  0.012670 H
   H359       1.0     0.355900      0.546500     -0.645780     Uiso  0.012670 H
   H360       1.0     0.300000      0.602400     -0.645780     Uiso  0.012670 H
   H361       1.0     0.009420      0.588220     -0.645780     Uiso  0.012670 H
   H362       1.0     0.453520      0.644120     -0.645780     Uiso  0.012670 H
   H363       1.0     0.476880      0.620750     -0.645780     Uiso  0.012670 H
   H364       1.0     0.420980      0.676650     -0.645780     Uiso  0.012670 H
   C365       1.0     0.481630      0.963260     -0.645780     Uiso  0.012670 C
   C366       1.0     0.018370      0.981630     -0.645780     Uiso  0.012670 C
   C367       1.0     0.462690      0.925400     -0.645780     Uiso  0.012670 C
   C368       1.0     0.481060      0.907030     -0.645780     Uiso  0.012670 C
   C369       1.0     0.425730      0.851460     -0.645780     Uiso  0.012670 C
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   C371       1.0     0.425960      0.907030     -0.645780     Uiso  0.012670 C
   C372       1.0     0.407590      0.870300     -0.645780     Uiso  0.012670 C
   C373       1.0     0.406570      0.813140     -0.645780     Uiso  0.012670 C
   C374       1.0     0.424940      0.794770     -0.645780     Uiso  0.012670 C
   C375       1.0     0.369830      0.794770     -0.645780     Uiso  0.012670 C
   C376       1.0     0.406570      0.758040     -0.645780     Uiso  0.012670 C
   C377       1.0     0.351470      0.758040     -0.645780     Uiso  0.012670 C
   C378       1.0     0.369840      0.739670     -0.645780     Uiso  0.012670 C
   C379       1.0     0.350680      0.701360     -0.645780     Uiso  0.012670 C
   C380       1.0     0.369050      0.682990     -0.645780     Uiso  0.012670 C
   H381       1.0     0.032540      0.967460     -0.645780     Uiso  0.012670 H
   H382       1.0     0.476640      0.855660     -0.645780     Uiso  0.012670 H
   H383       1.0     0.420740      0.743860     -0.645780     Uiso  0.012670 H
   H384       1.0     0.009400      0.921200     -0.645780     Uiso  0.012670 H
   H385       1.0     0.453500      0.809400     -0.645780     Uiso  0.012670 H
   H386       1.0     0.397600      0.697600     -0.645780     Uiso  0.012670 H
   H387       1.0     0.411780      0.921200     -0.645780     Uiso  0.012670 H
   H388       1.0     0.355880      0.809400     -0.645780     Uiso  0.012670 H
   H389       1.0     0.379250      0.856120     -0.645780     Uiso  0.012670 H
   H390       1.0     0.323350      0.744320     -0.645780     Uiso  0.012670 H
   C391       1.0     0.018370      0.536730      0.105880     Uiso  0.012670 C
   C392       1.0     0.036740      0.518370      0.105880     Uiso  0.012670 C
   C393       1.0     0.037290      0.574600      0.105880     Uiso  0.012670 C
   C394       1.0     0.074030      0.592970      0.105880     Uiso  0.012670 C
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   C396       1.0     0.092400      0.629700      0.105880     Uiso  0.012670 C
   C397       1.0     0.018930      0.592970      0.105880     Uiso  0.012670 C
   C398       1.0     0.037290      0.629700      0.105880     Uiso  0.012670 C
   C399       1.0     0.093430      0.686860      0.105880     Uiso  0.012670 C
   C400       1.0     0.130160      0.705230      0.105880     Uiso  0.012670 C
   C401       1.0     0.075060      0.705230      0.105880     Uiso  0.012670 C
   C402       1.0     0.148530      0.741960      0.105880     Uiso  0.012670 C
   C403       1.0     0.093430      0.741960      0.105880     Uiso  0.012670 C
   C404       1.0     0.130170      0.760330      0.105880     Uiso  0.012670 C
   C405       1.0     0.149330      0.798640      0.105880     Uiso  0.012670 C
   C406       1.0     0.186060      0.817010      0.105880     Uiso  0.012670 C
   H407       1.0     0.065080      0.532540      0.105880     Uiso  0.012670 H
   H408       1.0     0.120980      0.644340      0.105880     Uiso  0.012670 H
   H409       1.0     0.176880      0.756140      0.105880     Uiso  0.012670 H
   H410       1.0     0.088200      0.578800      0.105880     Uiso  0.012670 H
   H411       1.0     0.144100      0.690600      0.105880     Uiso  0.012670 H
   H412       1.0     0.200000      0.802400      0.105880     Uiso  0.012670 H
   H413       1.0     0.490580      0.578800      0.105880     Uiso  0.012670 H
   H414       1.0     0.046480      0.690600      0.105880     Uiso  0.012670 H
   H415       1.0     0.023120      0.643880      0.105880     Uiso  0.012670 H
   H416       1.0     0.079020      0.755680      0.105880     Uiso  0.012670 H
   C417       1.0     0.018370      0.981630      0.105880     Uiso  0.012670 C
   C418       1.0     0.481630      0.963260      0.105880     Uiso  0.012670 C
   C419       1.0     0.037310      0.962710      0.105880     Uiso  0.012670 C
   C420       1.0     0.018940      0.925970      0.105880     Uiso  0.012670 C
   C421       1.0     0.074270      0.925730      0.105880     Uiso  0.012670 C
   C422       1.0     0.037300      0.907600      0.105880     Uiso  0.012670 C
   C423       1.0     0.074040      0.981070      0.105880     Uiso  0.012670 C
   C424       1.0     0.092410      0.962710      0.105880     Uiso  0.012670 C
   C425       1.0     0.093430      0.906570      0.105880     Uiso  0.012670 C
   C426       1.0     0.075060      0.869840      0.105880     Uiso  0.012670 C
   C427       1.0     0.130170      0.924940      0.105880     Uiso  0.012670 C
   C428       1.0     0.093430      0.851470      0.105880     Uiso  0.012670 C
   C429       1.0     0.148530      0.906570      0.105880     Uiso  0.012670 C
   C430       1.0     0.130160      0.869830      0.105880     Uiso  0.012670 C
   C431       1.0     0.149320      0.850670      0.105880     Uiso  0.012670 C
   C432       1.0     0.130950      0.813940      0.105880     Uiso  0.012670 C
   H433       1.0     0.467460      0.934920      0.105880     Uiso  0.012670 H
   H434       1.0     0.023360      0.879020      0.105880     Uiso  0.012670 H
   H435       1.0     0.079260      0.823120      0.105880     Uiso  0.012670 H
   H436       1.0     0.490600      0.911800      0.105880     Uiso  0.012670 H
   H437       1.0     0.046500      0.855900      0.105880     Uiso  0.012670 H
   H438       1.0     0.102400      0.800000      0.105880     Uiso  0.012670 H
   H439       1.0     0.088220      0.509420      0.105880     Uiso  0.012670 H
   H440       1.0     0.144120      0.953520      0.105880     Uiso  0.012670 H
   H441       1.0     0.120750      0.976880      0.105880     Uiso  0.012670 H
   H442       1.0     0.176650      0.920980      0.105880     Uiso  0.012670 H
   C443       1.0     0.463260      0.981630      0.105880     Uiso  0.012670 C
   C444       1.0     0.481630      0.518370      0.105880     Uiso  0.012670 C
   C445       1.0     0.425400      0.962690      0.105880     Uiso  0.012670 C
   C446       1.0     0.407030      0.981060      0.105880     Uiso  0.012670 C
   C447       1.0     0.351460      0.925730      0.105880     Uiso  0.012670 C
   C448       1.0     0.370290      0.962690      0.105880     Uiso  0.012670 C
   C449       1.0     0.407030      0.925950      0.105880     Uiso  0.012670 C
   C450       1.0     0.370300      0.907590      0.105880     Uiso  0.012670 C
   C451       1.0     0.313140      0.906570      0.105880     Uiso  0.012670 C
   C452       1.0     0.294770      0.924940      0.105880     Uiso  0.012670 C
   C453       1.0     0.294770      0.869830      0.105880     Uiso  0.012670 C
   C454       1.0     0.258040      0.906570      0.105880     Uiso  0.012670 C
   C455       1.0     0.258040      0.851470      0.105880     Uiso  0.012670 C
   C456       1.0     0.239670      0.869840      0.105880     Uiso  0.012670 C
   C457       1.0     0.201360      0.850680      0.105880     Uiso  0.012670 C
   C458       1.0     0.182990      0.869050      0.105880     Uiso  0.012670 C
   H459       1.0     0.467460      0.532540      0.105880     Uiso  0.012670 H
   H460       1.0     0.355660      0.976640      0.105880     Uiso  0.012670 H
   H461       1.0     0.243860      0.920740      0.105880     Uiso  0.012670 H
   H462       1.0     0.421200      0.509400      0.105880     Uiso  0.012670 H
   H463       1.0     0.309400      0.953500      0.105880     Uiso  0.012670 H
   H464       1.0     0.197600      0.897600      0.105880     Uiso  0.012670 H
   H465       1.0     0.421200      0.911780      0.105880     Uiso  0.012670 H
   H466       1.0     0.309400      0.855880      0.105880     Uiso  0.012670 H
   H467       1.0     0.356120      0.879250      0.105880     Uiso  0.012670 H
   H468       1.0     0.244320      0.823350      0.105880     Uiso  0.012670 H
   C469       1.0     0.536740      0.518370     -0.645780     Uiso  0.012670 C
   C470       1.0     0.518370      0.536740     -0.645780     Uiso  0.012670 C
   C471       1.0     0.574600      0.537290     -0.645780     Uiso  0.012670 C
   C472       1.0     0.592970      0.574030     -0.645780     Uiso  0.012670 C
   C473       1.0     0.648540      0.574270     -0.645780     Uiso  0.012670 C
   C474       1.0     0.629700      0.592400     -0.645780     Uiso  0.012670 C
   C475       1.0     0.592970      0.518930     -0.645780     Uiso  0.012670 C
   C476       1.0     0.629700      0.537290     -0.645780     Uiso  0.012670 C
   C477       1.0     0.686860      0.593430     -0.645780     Uiso  0.012670 C
   C478       1.0     0.705230      0.630160     -0.645780     Uiso  0.012670 C
   C479       1.0     0.705230      0.575060     -0.645780     Uiso  0.012670 C
   C480       1.0     0.741960      0.648530     -0.645780     Uiso  0.012670 C
   C481       1.0     0.741960      0.593430     -0.645780     Uiso  0.012670 C
   C482       1.0     0.760330      0.630170     -0.645780     Uiso  0.012670 C
   C483       1.0     0.798640      0.649330     -0.645780     Uiso  0.012670 C
   C484       1.0     0.817010      0.686060     -0.645780     Uiso  0.012670 C
   H485       1.0     0.532540      0.565080     -0.645780     Uiso  0.012670 H
   H486       1.0     0.644340      0.620980     -0.645780     Uiso  0.012670 H
   H487       1.0     0.756140      0.676880     -0.645780     Uiso  0.012670 H
   H488       1.0     0.578800      0.588200     -0.645780     Uiso  0.012670 H
   H489       1.0     0.690600      0.644100     -0.645780     Uiso  0.012670 H
   H490       1.0     0.802400      0.700000     -0.645780     Uiso  0.012670 H
   H491       1.0     0.578800      0.990580     -0.645780     Uiso  0.012670 H
   H492       1.0     0.690600      0.546480     -0.645780     Uiso  0.012670 H
   H493       1.0     0.643880      0.523120     -0.645780     Uiso  0.012670 H
   H494       1.0     0.755680      0.579020     -0.645780     Uiso  0.012670 H
   C495       1.0     0.981630      0.518370     -0.645780     Uiso  0.012670 C
   C496       1.0     0.963260      0.981640     -0.645780     Uiso  0.012670 C
   C497       1.0     0.962710      0.537310     -0.645780     Uiso  0.012670 C
   C498       1.0     0.925970      0.518940     -0.645780     Uiso  0.012670 C
   C499       1.0     0.925730      0.574270     -0.645780     Uiso  0.012670 C
   C500       1.0     0.907600      0.537310     -0.645780     Uiso  0.012670 C
   C501       1.0     0.981070      0.574050     -0.645780     Uiso  0.012670 C
   C502       1.0     0.962710      0.592410     -0.645780     Uiso  0.012670 C
   C503       1.0     0.906570      0.593430     -0.645780     Uiso  0.012670 C
   C504       1.0     0.869840      0.575060     -0.645780     Uiso  0.012670 C
   C505       1.0     0.924940      0.630170     -0.645780     Uiso  0.012670 C
   C506       1.0     0.851470      0.593430     -0.645780     Uiso  0.012670 C
   C507       1.0     0.906570      0.648530     -0.645780     Uiso  0.012670 C
   C508       1.0     0.869830      0.630160     -0.645780     Uiso  0.012670 C
   C509       1.0     0.850670      0.649320     -0.645780     Uiso  0.012670 C
   C510       1.0     0.813940      0.630950     -0.645780     Uiso  0.012670 C
   H511       1.0     0.934920      0.967460     -0.645780     Uiso  0.012670 H
   H512       1.0     0.879020      0.523360     -0.645780     Uiso  0.012670 H
   H513       1.0     0.823120      0.579260     -0.645780     Uiso  0.012670 H
   H514       1.0     0.911800      0.990600     -0.645780     Uiso  0.012670 H
   H515       1.0     0.855900      0.546500     -0.645780     Uiso  0.012670 H
   H516       1.0     0.800000      0.602400     -0.645780     Uiso  0.012670 H
   H517       1.0     0.509420      0.588220     -0.645780     Uiso  0.012670 H
   H518       1.0     0.953520      0.644120     -0.645780     Uiso  0.012670 H
   H519       1.0     0.976880      0.620750     -0.645780     Uiso  0.012670 H
   H520       1.0     0.920980      0.676650     -0.645780     Uiso  0.012670 H
   C521       1.0     0.981630      0.963260     -0.645780     Uiso  0.012670 C
   C522       1.0     0.518360      0.981630     -0.645780     Uiso  0.012670 C
   C523       1.0     0.962690      0.925400     -0.645780     Uiso  0.012670 C
   C524       1.0     0.981060      0.907030     -0.645780     Uiso  0.012670 C
   C525       1.0     0.925730      0.851460     -0.645780     Uiso  0.012670 C
   C526       1.0     0.962700      0.870300     -0.645780     Uiso  0.012670 C
   C527       1.0     0.925950      0.907030     -0.645780     Uiso  0.012670 C
   C528       1.0     0.907590      0.870300     -0.645780     Uiso  0.012670 C
   C529       1.0     0.906570      0.813140     -0.645780     Uiso  0.012670 C
   C530       1.0     0.924940      0.794770     -0.645780     Uiso  0.012670 C
   C531       1.0     0.869830      0.794770     -0.645780     Uiso  0.012670 C
   C532       1.0     0.906570      0.758040     -0.645780     Uiso  0.012670 C
   C533       1.0     0.851470      0.758040     -0.645780     Uiso  0.012670 C
   C534       1.0     0.869840      0.739670     -0.645780     Uiso  0.012670 C
   C535       1.0     0.850680      0.701360     -0.645780     Uiso  0.012670 C
   C536       1.0     0.869050      0.682990     -0.645780     Uiso  0.012670 C
   H537       1.0     0.532540      0.967460     -0.645780     Uiso  0.012670 H
   H538       1.0     0.976640      0.855660     -0.645780     Uiso  0.012670 H
   H539       1.0     0.920740      0.743860     -0.645780     Uiso  0.012670 H
   H540       1.0     0.509400      0.921200     -0.645780     Uiso  0.012670 H
   H541       1.0     0.953500      0.809400     -0.645780     Uiso  0.012670 H
   H542       1.0     0.897600      0.697600     -0.645780     Uiso  0.012670 H
   H543       1.0     0.911780      0.921200     -0.645780     Uiso  0.012670 H
   H544       1.0     0.855880      0.809400     -0.645780     Uiso  0.012670 H
   H545       1.0     0.879250      0.856120     -0.645780     Uiso  0.012670 H
   H546       1.0     0.823350      0.744320     -0.645780     Uiso  0.012670 H
   C547       1.0     0.518370      0.536740      0.105880     Uiso  0.012670 C
   C548       1.0     0.536740      0.518370      0.105880     Uiso  0.012670 C
   C549       1.0     0.537290      0.574600      0.105880     Uiso  0.012670 C
   C550       1.0     0.574030      0.592970      0.105880     Uiso  0.012670 C
   C551       1.0     0.574270      0.648540      0.105880     Uiso  0.012670 C
   C552       1.0     0.592400      0.629700      0.105880     Uiso  0.012670 C
   C553       1.0     0.518930      0.592970      0.105880     Uiso  0.012670 C
   C554       1.0     0.537290      0.629700      0.105880     Uiso  0.012670 C
   C555       1.0     0.593430      0.686860      0.105880     Uiso  0.012670 C
   C556       1.0     0.630160      0.705230      0.105880     Uiso  0.012670 C
   C557       1.0     0.575060      0.705230      0.105880     Uiso  0.012670 C
   C558       1.0     0.648530      0.741960      0.105880     Uiso  0.012670 C
   C559       1.0     0.593430      0.741960      0.105880     Uiso  0.012670 C
   C560       1.0     0.630170      0.760330      0.105880     Uiso  0.012670 C
   C561       1.0     0.649330      0.798640      0.105880     Uiso  0.012670 C
   C562       1.0     0.686060      0.817010      0.105880     Uiso  0.012670 C
   H563       1.0     0.565080      0.532540      0.105880     Uiso  0.012670 H
   H564       1.0     0.620980      0.644340      0.105880     Uiso  0.012670 H
   H565       1.0     0.676880      0.756140      0.105880     Uiso  0.012670 H
   H566       1.0     0.588200      0.578800      0.105880     Uiso  0.012670 H
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   H569       1.0     0.990580      0.578800      0.105880     Uiso  0.012670 H
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   H572       1.0     0.579020      0.755680      0.105880     Uiso  0.012670 H
   C573       1.0     0.518370      0.981630      0.105880     Uiso  0.012670 C
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   C579       1.0     0.574040      0.981070      0.105880     Uiso  0.012670 C
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   C581       1.0     0.593430      0.906570      0.105880     Uiso  0.012670 C
   C582       1.0     0.575060      0.869840      0.105880     Uiso  0.012670 C
   C583       1.0     0.630170      0.924940      0.105880     Uiso  0.012670 C
   C584       1.0     0.593430      0.851470      0.105880     Uiso  0.012670 C
   C585       1.0     0.648530      0.906570      0.105880     Uiso  0.012670 C
   C586       1.0     0.630160      0.869830      0.105880     Uiso  0.012670 C
   C587       1.0     0.649320      0.850670      0.105880     Uiso  0.012670 C
   C588       1.0     0.630950      0.813940      0.105880     Uiso  0.012670 C
   H589       1.0     0.967460      0.934920      0.105880     Uiso  0.012670 H
   H590       1.0     0.523360      0.879020      0.105880     Uiso  0.012670 H
   H591       1.0     0.579260      0.823120      0.105880     Uiso  0.012670 H
   H592       1.0     0.990600      0.911800      0.105880     Uiso  0.012670 H
   H593       1.0     0.546500      0.855900      0.105880     Uiso  0.012670 H
   H594       1.0     0.602400      0.800000      0.105880     Uiso  0.012670 H
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   H596       1.0     0.644120      0.953520      0.105880     Uiso  0.012670 H
   H597       1.0     0.620750      0.976880      0.105880     Uiso  0.012670 H
   H598       1.0     0.676650      0.920980      0.105880     Uiso  0.012670 H
   C599       1.0     0.963260      0.981630      0.105880     Uiso  0.012670 C
   C600       1.0     0.981630      0.518370      0.105880     Uiso  0.012670 C
   C601       1.0     0.925400      0.962690      0.105880     Uiso  0.012670 C
   C602       1.0     0.907030      0.981060      0.105880     Uiso  0.012670 C
   C603       1.0     0.851460      0.925730      0.105880     Uiso  0.012670 C
   C604       1.0     0.870300      0.962700      0.105880     Uiso  0.012670 C
   C605       1.0     0.907030      0.925960      0.105880     Uiso  0.012670 C
   C606       1.0     0.870300      0.907590      0.105880     Uiso  0.012670 C
   C607       1.0     0.813140      0.906570      0.105880     Uiso  0.012670 C
   C608       1.0     0.794770      0.924940      0.105880     Uiso  0.012670 C
   C609       1.0     0.794770      0.869830      0.105880     Uiso  0.012670 C
   C610       1.0     0.758040      0.906570      0.105880     Uiso  0.012670 C
   C611       1.0     0.758040      0.851470      0.105880     Uiso  0.012670 C
   C612       1.0     0.739670      0.869840      0.105880     Uiso  0.012670 C
   C613       1.0     0.701360      0.850680      0.105880     Uiso  0.012670 C
   C614       1.0     0.682990      0.869050      0.105880     Uiso  0.012670 C
   H615       1.0     0.967460      0.532540      0.105880     Uiso  0.012670 H
   H616       1.0     0.855660      0.976640      0.105880     Uiso  0.012670 H
   H617       1.0     0.743860      0.920740      0.105880     Uiso  0.012670 H
   H618       1.0     0.921200      0.509400      0.105880     Uiso  0.012670 H
   H619       1.0     0.809400      0.953500      0.105880     Uiso  0.012670 H
   H620       1.0     0.697600      0.897600      0.105880     Uiso  0.012670 H
   H621       1.0     0.921200      0.911780      0.105880     Uiso  0.012670 H
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   H623       1.0     0.856120      0.879250      0.105880     Uiso  0.012670 H
   H624       1.0     0.744320      0.823350      0.105880     Uiso  0.012670 H
   C625       1.0    -0.125000      0.180380      0.862380     Uiso  0.012670 C
   C626       1.0    -0.143360      0.198740      0.862380     Uiso  0.012670 C
   C627       1.0    -0.087130      0.199300      0.862380     Uiso  0.012670 C
   C628       1.0    -0.068760      0.236040      0.862380     Uiso  0.012670 C
   C629       1.0    -0.013190      0.236280      0.862380     Uiso  0.012670 C
   C630       1.0    -0.032030      0.254410      0.862380     Uiso  0.012670 C
   C631       1.0    -0.068760      0.180930      0.862380     Uiso  0.012670 C
   C632       1.0    -0.032030      0.199300      0.862380     Uiso  0.012670 C
   C633       1.0     0.025130      0.255440      0.862380     Uiso  0.012670 C
   C634       1.0     0.043500      0.292170      0.862380     Uiso  0.012670 C
   C635       1.0     0.043500      0.237070      0.862380     Uiso  0.012670 C
   C636       1.0     0.080230      0.310540      0.862380     Uiso  0.012670 C
   C637       1.0     0.080230      0.255440      0.862380     Uiso  0.012670 C
   C638       1.0     0.098600      0.292180      0.862380     Uiso  0.012670 C
   C639       1.0     0.136910      0.311330      0.862380     Uiso  0.012670 C
   C640       1.0     0.155280      0.348070      0.862380     Uiso  0.012670 C
   H641       1.0    -0.129190      0.227090      0.862380     Uiso  0.012670 H
   H642       1.0    -0.017390      0.282990      0.862380     Uiso  0.012670 H
   H643       1.0     0.094410      0.338890      0.862380     Uiso  0.012670 H
   H644       1.0    -0.082930      0.250210      0.862380     Uiso  0.012670 H
   H645       1.0     0.028870      0.306110      0.862380     Uiso  0.012670 H
   H646       1.0     0.140670      0.362010      0.862380     Uiso  0.012670 H
   H647       1.0    -0.082930      0.652590      0.862380     Uiso  0.012670 H
   H648       1.0     0.028870      0.208490      0.862380     Uiso  0.012670 H
   H649       1.0    -0.017850      0.185130      0.862380     Uiso  0.012670 H
   H650       1.0     0.093950      0.241030      0.862380     Uiso  0.012670 H
   C651       1.0     0.319900      0.180370      0.862380     Uiso  0.012670 C
   C652       1.0     0.301530      0.643640      0.862380     Uiso  0.012670 C
   C653       1.0     0.300970      0.199310      0.862380     Uiso  0.012670 C
   C654       1.0     0.264240      0.180950      0.862380     Uiso  0.012670 C
   C655       1.0     0.264000      0.236280      0.862380     Uiso  0.012670 C
   C656       1.0     0.245870      0.199310      0.862380     Uiso  0.012670 C
   C657       1.0     0.319340      0.236050      0.862380     Uiso  0.012670 C
   C658       1.0     0.300970      0.254420      0.862380     Uiso  0.012670 C
   C659       1.0     0.244840      0.255440      0.862380     Uiso  0.012670 C
   C660       1.0     0.208110      0.237070      0.862380     Uiso  0.012670 C
   C661       1.0     0.263210      0.292180      0.862380     Uiso  0.012670 C
   C662       1.0     0.189740      0.255440      0.862380     Uiso  0.012670 C
   C663       1.0     0.244840      0.310540      0.862380     Uiso  0.012670 C
   C664       1.0     0.208100      0.292170      0.862380     Uiso  0.012670 C
   C665       1.0     0.188940      0.311320      0.862380     Uiso  0.012670 C
   C666       1.0     0.152210      0.292960      0.862380     Uiso  0.012670 C
   H667       1.0     0.273190      0.629470      0.862380     Uiso  0.012670 H
   H668       1.0     0.217290      0.185370      0.862380     Uiso  0.012670 H
   H669       1.0     0.161390      0.241270      0.862380     Uiso  0.012670 H
   H670       1.0     0.250070      0.652600      0.862380     Uiso  0.012670 H
   H671       1.0     0.194170      0.208500      0.862380     Uiso  0.012670 H
   H672       1.0     0.138270      0.264400      0.862380     Uiso  0.012670 H
   H673       1.0    -0.152310      0.250220      0.862380     Uiso  0.012670 H
   H674       1.0     0.291790      0.306120      0.862380     Uiso  0.012670 H
   H675       1.0     0.315150      0.282760      0.862380     Uiso  0.012670 H
   H676       1.0     0.259250      0.338660      0.862380     Uiso  0.012670 H
   C677       1.0     0.319900      0.625270      0.862380     Uiso  0.012670 C
   C678       1.0    -0.143370      0.643640      0.862380     Uiso  0.012670 C
   C679       1.0     0.300960      0.587410      0.862380     Uiso  0.012670 C
   C680       1.0     0.319330      0.569040      0.862380     Uiso  0.012670 C
   C681       1.0     0.264000      0.513470      0.862380     Uiso  0.012670 C
   C682       1.0     0.300960      0.532300      0.862380     Uiso  0.012670 C
   C683       1.0     0.264220      0.569040      0.862380     Uiso  0.012670 C
   C684       1.0     0.245860      0.532300      0.862380     Uiso  0.012670 C
   C685       1.0     0.244840      0.475150      0.862380     Uiso  0.012670 C
   C686       1.0     0.263210      0.456780      0.862380     Uiso  0.012670 C
   C687       1.0     0.208100      0.456780      0.862380     Uiso  0.012670 C
   C688       1.0     0.244840      0.420050      0.862380     Uiso  0.012670 C
   C689       1.0     0.189740      0.420050      0.862380     Uiso  0.012670 C
   C690       1.0     0.208110      0.401680      0.862380     Uiso  0.012670 C
   C691       1.0     0.188950      0.363370      0.862380     Uiso  0.012670 C
   C692       1.0     0.207320      0.345000      0.862380     Uiso  0.012670 C
   H693       1.0    -0.129190      0.629470      0.862380     Uiso  0.012670 H
   H694       1.0     0.314910      0.517670      0.862380     Uiso  0.012670 H
   H695       1.0     0.259010      0.405870      0.862380     Uiso  0.012670 H
   H696       1.0    -0.152330      0.583210      0.862380     Uiso  0.012670 H
   H697       1.0     0.291770      0.471410      0.862380     Uiso  0.012670 H
   H698       1.0     0.235870      0.359610      0.862380     Uiso  0.012670 H
   H699       1.0     0.250050      0.583210      0.862380     Uiso  0.012670 H
   H700       1.0     0.194150      0.471410      0.862380     Uiso  0.012670 H
   H701       1.0     0.217520      0.518130      0.862380     Uiso  0.012670 H
   H702       1.0     0.161620      0.406330      0.862380     Uiso  0.012670 H
   C703       1.0     0.375000      0.180380      0.862380     Uiso  0.012670 C
   C704       1.0     0.356640      0.198740      0.862380     Uiso  0.012670 C
   C705       1.0     0.412870      0.199300      0.862380     Uiso  0.012670 C
   C706       1.0     0.431240      0.236040      0.862380     Uiso  0.012670 C
   C707       1.0     0.486810      0.236280      0.862380     Uiso  0.012670 C
   C708       1.0     0.467970      0.254410      0.862380     Uiso  0.012670 C
   C709       1.0     0.431240      0.180930      0.862380     Uiso  0.012670 C
   C710       1.0     0.467970      0.199300      0.862380     Uiso  0.012670 C
   C711       1.0     0.525130      0.255440      0.862380     Uiso  0.012670 C
   C712       1.0     0.543500      0.292170      0.862380     Uiso  0.012670 C
   C713       1.0     0.543500      0.237070      0.862380     Uiso  0.012670 C
   C714       1.0     0.580230      0.310540      0.862380     Uiso  0.012670 C
   C715       1.0     0.580230      0.255440      0.862380     Uiso  0.012670 C
   C716       1.0     0.598600      0.292180      0.862380     Uiso  0.012670 C
   C717       1.0     0.636910      0.311330      0.862380     Uiso  0.012670 C
   C718       1.0     0.655280      0.348070      0.862380     Uiso  0.012670 C
   H719       1.0     0.370810      0.227090      0.862380     Uiso  0.012670 H
   H720       1.0     0.482610      0.282990      0.862380     Uiso  0.012670 H
   H721       1.0     0.594410      0.338890      0.862380     Uiso  0.012670 H
   H722       1.0     0.417070      0.250210      0.862380     Uiso  0.012670 H
   H723       1.0     0.528870      0.306110      0.862380     Uiso  0.012670 H
   H724       1.0     0.640670      0.362010      0.862380     Uiso  0.012670 H
   H725       1.0     0.417070      0.652590      0.862380     Uiso  0.012670 H
   H726       1.0     0.528870      0.208490      0.862380     Uiso  0.012670 H
   H727       1.0     0.482150      0.185130      0.862380     Uiso  0.012670 H
   H728       1.0     0.593950      0.241030      0.862380     Uiso  0.012670 H
   C729       1.0     0.819900      0.180370      0.862380     Uiso  0.012670 C
   C730       1.0     0.801530      0.643640      0.862380     Uiso  0.012670 C
   C731       1.0     0.800970      0.199310      0.862380     Uiso  0.012670 C
   C732       1.0     0.764240      0.180950      0.862380     Uiso  0.012670 C
   C733       1.0     0.764000      0.236280      0.862380     Uiso  0.012670 C
   C734       1.0     0.745870      0.199310      0.862380     Uiso  0.012670 C
   C735       1.0     0.819340      0.236050      0.862380     Uiso  0.012670 C
   C736       1.0     0.800970      0.254420      0.862380     Uiso  0.012670 C
   C737       1.0     0.744840      0.255440      0.862380     Uiso  0.012670 C
   C738       1.0     0.708110      0.237070      0.862380     Uiso  0.012670 C
   C739       1.0     0.763210      0.292180      0.862380     Uiso  0.012670 C
   C740       1.0     0.689740      0.255440      0.862380     Uiso  0.012670 C
   C741       1.0     0.744840      0.310540      0.862380     Uiso  0.012670 C
   C742       1.0     0.708100      0.292170      0.862380     Uiso  0.012670 C
   C743       1.0     0.688940      0.311320      0.862380     Uiso  0.012670 C
   C744       1.0     0.652210      0.292960      0.862380     Uiso  0.012670 C
   H745       1.0     0.773190      0.629470      0.862380     Uiso  0.012670 H
   H746       1.0     0.717290      0.185370      0.862380     Uiso  0.012670 H
   H747       1.0     0.661390      0.241270      0.862380     Uiso  0.012670 H
   H748       1.0     0.750070      0.652600      0.862380     Uiso  0.012670 H
   H749       1.0     0.694170      0.208500      0.862380     Uiso  0.012670 H
   H750       1.0     0.638270      0.264400      0.862380     Uiso  0.012670 H
   H751       1.0     0.347690      0.250220      0.862380     Uiso  0.012670 H
   H752       1.0     0.791790      0.306120      0.862380     Uiso  0.012670 H
   H753       1.0     0.815150      0.282760      0.862380     Uiso  0.012670 H
   H754       1.0     0.759250      0.338660      0.862380     Uiso  0.012670 H
   C755       1.0     0.819900      0.625270      0.862380     Uiso  0.012670 C
   C756       1.0     0.356630      0.643640      0.862380     Uiso  0.012670 C
   C757       1.0     0.800960      0.587410      0.862380     Uiso  0.012670 C
   C758       1.0     0.819330      0.569040      0.862380     Uiso  0.012670 C
   C759       1.0     0.764000      0.513470      0.862380     Uiso  0.012670 C
   C760       1.0     0.800960      0.532300      0.862380     Uiso  0.012670 C
   C761       1.0     0.764220      0.569040      0.862380     Uiso  0.012670 C
   C762       1.0     0.745860      0.532300      0.862380     Uiso  0.012670 C
   C763       1.0     0.744840      0.475150      0.862380     Uiso  0.012670 C
   C764       1.0     0.763210      0.456780      0.862380     Uiso  0.012670 C
   C765       1.0     0.708100      0.456780      0.862380     Uiso  0.012670 C
   C766       1.0     0.744840      0.420050      0.862380     Uiso  0.012670 C
   C767       1.0     0.689740      0.420050      0.862380     Uiso  0.012670 C
   C768       1.0     0.708110      0.401680      0.862380     Uiso  0.012670 C
   C769       1.0     0.688950      0.363370      0.862380     Uiso  0.012670 C
   C770       1.0     0.707320      0.345000      0.862380     Uiso  0.012670 C
   H771       1.0     0.370810      0.629470      0.862380     Uiso  0.012670 H
   H772       1.0     0.814910      0.517670      0.862380     Uiso  0.012670 H
   H773       1.0     0.759010      0.405870      0.862380     Uiso  0.012670 H
   H774       1.0     0.347670      0.583210      0.862380     Uiso  0.012670 H
   H775       1.0     0.791770      0.471410      0.862380     Uiso  0.012670 H
   H776       1.0     0.735870      0.359610      0.862380     Uiso  0.012670 H
   H777       1.0     0.750050      0.583210      0.862380     Uiso  0.012670 H
   H778       1.0     0.694150      0.471410      0.862380     Uiso  0.012670 H
   H779       1.0     0.717520      0.518130      0.862380     Uiso  0.012670 H
   H780       1.0     0.661620      0.406330      0.862380     Uiso  0.012670 H
   C781       1.0    -0.125000      0.680380      0.862380     Uiso  0.012670 C
   C782       1.0    -0.143360      0.698740      0.862380     Uiso  0.012670 C
   C783       1.0    -0.087130      0.699300      0.862380     Uiso  0.012670 C
   C784       1.0    -0.068760      0.736040      0.862380     Uiso  0.012670 C
   C785       1.0    -0.013190      0.736280      0.862380     Uiso  0.012670 C
   C786       1.0    -0.032030      0.754410      0.862380     Uiso  0.012670 C
   C787       1.0    -0.068760      0.680930      0.862380     Uiso  0.012670 C
   C788       1.0    -0.032030      0.699300      0.862380     Uiso  0.012670 C
   C789       1.0     0.025130      0.755440      0.862380     Uiso  0.012670 C
   C790       1.0     0.043500      0.792170      0.862380     Uiso  0.012670 C
   C791       1.0     0.043500      0.737070      0.862380     Uiso  0.012670 C
   C792       1.0     0.080230      0.810540      0.862380     Uiso  0.012670 C
   C793       1.0     0.080230      0.755440      0.862380     Uiso  0.012670 C
   C794       1.0     0.098600      0.792180      0.862380     Uiso  0.012670 C
   C795       1.0     0.136910      0.811330      0.862380     Uiso  0.012670 C
   C796       1.0     0.155280      0.848070      0.862380     Uiso  0.012670 C
   H797       1.0    -0.129190      0.727090      0.862380     Uiso  0.012670 H
   H798       1.0    -0.017390      0.782990      0.862380     Uiso  0.012670 H
   H799       1.0     0.094410      0.838890      0.862380     Uiso  0.012670 H
   H800       1.0    -0.082930      0.750210      0.862380     Uiso  0.012670 H
   H801       1.0     0.028870      0.806110      0.862380     Uiso  0.012670 H
   H802       1.0     0.140670      0.862010      0.862380     Uiso  0.012670 H
   H803       1.0    -0.082930      1.152590      0.862380     Uiso  0.012670 H
   H804       1.0     0.028870      0.708490      0.862380     Uiso  0.012670 H
   H805       1.0    -0.017850      0.685130      0.862380     Uiso  0.012670 H
   H806       1.0     0.093950      0.741030      0.862380     Uiso  0.012670 H
   C807       1.0     0.319900      0.680370      0.862380     Uiso  0.012670 C
   C808       1.0     0.301530      1.143640      0.862380     Uiso  0.012670 C
   C809       1.0     0.300970      0.699310      0.862380     Uiso  0.012670 C
   C810       1.0     0.264240      0.680950      0.862380     Uiso  0.012670 C
   C811       1.0     0.264000      0.736280      0.862380     Uiso  0.012670 C
   C812       1.0     0.245870      0.699310      0.862380     Uiso  0.012670 C
   C813       1.0     0.319340      0.736050      0.862380     Uiso  0.012670 C
   C814       1.0     0.300970      0.754420      0.862380     Uiso  0.012670 C
   C815       1.0     0.244840      0.755440      0.862380     Uiso  0.012670 C
   C816       1.0     0.208110      0.737070      0.862380     Uiso  0.012670 C
   C817       1.0     0.263210      0.792180      0.862380     Uiso  0.012670 C
   C818       1.0     0.189740      0.755440      0.862380     Uiso  0.012670 C
   C819       1.0     0.244840      0.810540      0.862380     Uiso  0.012670 C
   C820       1.0     0.208100      0.792170      0.862380     Uiso  0.012670 C
   C821       1.0     0.188940      0.811320      0.862380     Uiso  0.012670 C
   C822       1.0     0.152210      0.792960      0.862380     Uiso  0.012670 C
   H823       1.0     0.273190      1.129470      0.862380     Uiso  0.012670 H
   H824       1.0     0.217290      0.685370      0.862380     Uiso  0.012670 H
   H825       1.0     0.161390      0.741270      0.862380     Uiso  0.012670 H
   H826       1.0     0.250070      1.152600      0.862380     Uiso  0.012670 H
   H827       1.0     0.194170      0.708500      0.862380     Uiso  0.012670 H
   H828       1.0     0.138270      0.764400      0.862380     Uiso  0.012670 H
   H829       1.0    -0.152310      0.750220      0.862380     Uiso  0.012670 H
   H830       1.0     0.291790      0.806120      0.862380     Uiso  0.012670 H
   H831       1.0     0.315150      0.782760      0.862380     Uiso  0.012670 H
   H832       1.0     0.259250      0.838660      0.862380     Uiso  0.012670 H
   C833       1.0     0.319900      1.125270      0.862380     Uiso  0.012670 C
   C834       1.0    -0.143370      1.143640      0.862380     Uiso  0.012670 C
   C835       1.0     0.300960      1.087410      0.862380     Uiso  0.012670 C
   C836       1.0     0.319330      1.069040      0.862380     Uiso  0.012670 C
   C837       1.0     0.264000      1.013470      0.862380     Uiso  0.012670 C
   C838       1.0     0.300960      1.032300      0.862380     Uiso  0.012670 C
   C839       1.0     0.264220      1.069040      0.862380     Uiso  0.012670 C
   C840       1.0     0.245860      1.032300      0.862380     Uiso  0.012670 C
   C841       1.0     0.244840      0.975150      0.862380     Uiso  0.012670 C
   C842       1.0     0.263210      0.956780      0.862380     Uiso  0.012670 C
   C843       1.0     0.208100      0.956780      0.862380     Uiso  0.012670 C
   C844       1.0     0.244840      0.920050      0.862380     Uiso  0.012670 C
   C845       1.0     0.189740      0.920050      0.862380     Uiso  0.012670 C
   C846       1.0     0.208110      0.901680      0.862380     Uiso  0.012670 C
   C847       1.0     0.188950      0.863370      0.862380     Uiso  0.012670 C
   C848       1.0     0.207320      0.845000      0.862380     Uiso  0.012670 C
   H849       1.0    -0.129190      1.129470      0.862380     Uiso  0.012670 H
   H850       1.0     0.314910      1.017670      0.862380     Uiso  0.012670 H
   H851       1.0     0.259010      0.905870      0.862380     Uiso  0.012670 H
   H852       1.0    -0.152330      1.083210      0.862380     Uiso  0.012670 H
   H853       1.0     0.291770      0.971410      0.862380     Uiso  0.012670 H
   H854       1.0     0.235870      0.859610      0.862380     Uiso  0.012670 H
   H855       1.0     0.250050      1.083210      0.862380     Uiso  0.012670 H
   H856       1.0     0.194150      0.971410      0.862380     Uiso  0.012670 H
   H857       1.0     0.217520      1.018130      0.862380     Uiso  0.012670 H
   H858       1.0     0.161620      0.906330      0.862380     Uiso  0.012670 H
   C859       1.0     0.375000      0.680380      0.862380     Uiso  0.012670 C
   C860       1.0     0.356640      0.698740      0.862380     Uiso  0.012670 C
   C861       1.0     0.412870      0.699300      0.862380     Uiso  0.012670 C
   C862       1.0     0.431240      0.736040      0.862380     Uiso  0.012670 C
   C863       1.0     0.486810      0.736280      0.862380     Uiso  0.012670 C
   C864       1.0     0.467970      0.754410      0.862380     Uiso  0.012670 C
   C865       1.0     0.431240      0.680930      0.862380     Uiso  0.012670 C
   C866       1.0     0.467970      0.699300      0.862380     Uiso  0.012670 C
   C867       1.0     0.525130      0.755440      0.862380     Uiso  0.012670 C
   C868       1.0     0.543500      0.792170      0.862380     Uiso  0.012670 C
   C869       1.0     0.543500      0.737070      0.862380     Uiso  0.012670 C
   C870       1.0     0.580230      0.810540      0.862380     Uiso  0.012670 C
   C871       1.0     0.580230      0.755440      0.862380     Uiso  0.012670 C
   C872       1.0     0.598600      0.792180      0.862380     Uiso  0.012670 C
   C873       1.0     0.636910      0.811330      0.862380     Uiso  0.012670 C
   C874       1.0     0.655280      0.848070      0.862380     Uiso  0.012670 C
   H875       1.0     0.370810      0.727090      0.862380     Uiso  0.012670 H
   H876       1.0     0.482610      0.782990      0.862380     Uiso  0.012670 H
   H877       1.0     0.594410      0.838890      0.862380     Uiso  0.012670 H
   H878       1.0     0.417070      0.750210      0.862380     Uiso  0.012670 H
   H879       1.0     0.528870      0.806110      0.862380     Uiso  0.012670 H
   H880       1.0     0.640670      0.862010      0.862380     Uiso  0.012670 H
   H881       1.0     0.417070      1.152590      0.862380     Uiso  0.012670 H
   H882       1.0     0.528870      0.708490      0.862380     Uiso  0.012670 H
   H883       1.0     0.482150      0.685130      0.862380     Uiso  0.012670 H
   H884       1.0     0.593950      0.741030      0.862380     Uiso  0.012670 H
   C885       1.0     0.819900      0.680370      0.862380     Uiso  0.012670 C
   C886       1.0     0.801530      1.143640      0.862380     Uiso  0.012670 C
   C887       1.0     0.800970      0.699310      0.862380     Uiso  0.012670 C
   C888       1.0     0.764240      0.680950      0.862380     Uiso  0.012670 C
   C889       1.0     0.764000      0.736280      0.862380     Uiso  0.012670 C
   C890       1.0     0.745870      0.699310      0.862380     Uiso  0.012670 C
   C891       1.0     0.819340      0.736050      0.862380     Uiso  0.012670 C
   C892       1.0     0.800970      0.754420      0.862380     Uiso  0.012670 C
   C893       1.0     0.744840      0.755440      0.862380     Uiso  0.012670 C
   C894       1.0     0.708110      0.737070      0.862380     Uiso  0.012670 C
   C895       1.0     0.763210      0.792180      0.862380     Uiso  0.012670 C
   C896       1.0     0.689740      0.755440      0.862380     Uiso  0.012670 C
   C897       1.0     0.744840      0.810540      0.862380     Uiso  0.012670 C
   C898       1.0     0.708100      0.792170      0.862380     Uiso  0.012670 C
   C899       1.0     0.688940      0.811320      0.862380     Uiso  0.012670 C
   C900       1.0     0.652210      0.792960      0.862380     Uiso  0.012670 C
   H901       1.0     0.773190      1.129470      0.862380     Uiso  0.012670 H
   H902       1.0     0.717290      0.685370      0.862380     Uiso  0.012670 H
   H903       1.0     0.661390      0.741270      0.862380     Uiso  0.012670 H
   H904       1.0     0.750070      1.152600      0.862380     Uiso  0.012670 H
   H905       1.0     0.694170      0.708500      0.862380     Uiso  0.012670 H
   H906       1.0     0.638270      0.764400      0.862380     Uiso  0.012670 H
   H907       1.0     0.347690      0.750220      0.862380     Uiso  0.012670 H
   H908       1.0     0.791790      0.806120      0.862380     Uiso  0.012670 H
   H909       1.0     0.815150      0.782760      0.862380     Uiso  0.012670 H
   H910       1.0     0.759250      0.838660      0.862380     Uiso  0.012670 H
   C911       1.0     0.819900      1.125270      0.862380     Uiso  0.012670 C
   C912       1.0     0.356630      1.143640      0.862380     Uiso  0.012670 C
   C913       1.0     0.800960      1.087410      0.862380     Uiso  0.012670 C
   C914       1.0     0.819330      1.069040      0.862380     Uiso  0.012670 C
   C915       1.0     0.764000      1.013470      0.862380     Uiso  0.012670 C
   C916       1.0     0.800960      1.032300      0.862380     Uiso  0.012670 C
   C917       1.0     0.764220      1.069040      0.862380     Uiso  0.012670 C
   C918       1.0     0.745860      1.032300      0.862380     Uiso  0.012670 C
   C919       1.0     0.744840      0.975150      0.862380     Uiso  0.012670 C
   C920       1.0     0.763210      0.956780      0.862380     Uiso  0.012670 C
   C921       1.0     0.708100      0.956780      0.862380     Uiso  0.012670 C
   C922       1.0     0.744840      0.920050      0.862380     Uiso  0.012670 C
   C923       1.0     0.689740      0.920050      0.862380     Uiso  0.012670 C
   C924       1.0     0.708110      0.901680      0.862380     Uiso  0.012670 C
   C925       1.0     0.688950      0.863370      0.862380     Uiso  0.012670 C
   C926       1.0     0.707320      0.845000      0.862380     Uiso  0.012670 C
   H927       1.0     0.370810      1.129470      0.862380     Uiso  0.012670 H
   H928       1.0     0.814910      1.017670      0.862380     Uiso  0.012670 H
   H929       1.0     0.759010      0.905870      0.862380     Uiso  0.012670 H
   H930       1.0     0.347670      1.083210      0.862380     Uiso  0.012670 H
   H931       1.0     0.791770      0.971410      0.862380     Uiso  0.012670 H
   H932       1.0     0.735870      0.859610      0.862380     Uiso  0.012670 H
   H933       1.0     0.750050      1.083210      0.862380     Uiso  0.012670 H
   H934       1.0     0.694150      0.971410      0.862380     Uiso  0.012670 H
   H935       1.0     0.717520      1.018130      0.862380     Uiso  0.012670 H
   H936       1.0     0.661620      0.906330      0.862380     Uiso  0.012670 H
   C937       1.0     0.015760      0.035580      0.608240     Uiso  0.012670 C
   C938       1.0     0.034130      0.017210      0.608240     Uiso  0.012670 C
   C939       1.0     0.034690      0.073440      0.608240     Uiso  0.012670 C
   C940       1.0     0.071420      0.091810      0.608240     Uiso  0.012670 C
   C941       1.0     0.071660      0.147380      0.608240     Uiso  0.012670 C
   C942       1.0     0.089790      0.128550      0.608240     Uiso  0.012670 C
   C943       1.0     0.016320      0.091810      0.608240     Uiso  0.012670 C
   C944       1.0     0.034690      0.128550      0.608240     Uiso  0.012670 C
   C945       1.0     0.090820      0.185700      0.608240     Uiso  0.012670 C
   C946       1.0     0.127550      0.204070      0.608240     Uiso  0.012670 C
   C947       1.0     0.072450      0.204070      0.608240     Uiso  0.012670 C
   C948       1.0     0.145920      0.240800      0.608240     Uiso  0.012670 C
   C949       1.0     0.090820      0.240800      0.608240     Uiso  0.012670 C
   C950       1.0     0.127560      0.259170      0.608240     Uiso  0.012670 C
   C951       1.0     0.146720      0.297480      0.608240     Uiso  0.012670 C
   C952       1.0     0.183450      0.315850      0.608240     Uiso  0.012670 C
   H953       1.0     0.062470      0.031380      0.608240     Uiso  0.012670 H
   H954       1.0     0.118370      0.143180      0.608240     Uiso  0.012670 H
   H955       1.0     0.174270      0.254980      0.608240     Uiso  0.012670 H
   H956       1.0     0.085590      0.077640      0.608240     Uiso  0.012670 H
   H957       1.0     0.141490      0.189440      0.608240     Uiso  0.012670 H
   H958       1.0     0.197390      0.301240      0.608240     Uiso  0.012670 H
   H959       1.0     0.487970      0.077640      0.608240     Uiso  0.012670 H
   H960       1.0     0.043870      0.189440      0.608240     Uiso  0.012670 H
   H961       1.0     0.020510      0.142720      0.608240     Uiso  0.012670 H
   H962       1.0     0.076410      0.254520      0.608240     Uiso  0.012670 H
   C963       1.0     0.015760      0.480470      0.608240     Uiso  0.012670 C
   C964       1.0     0.479030      0.462110      0.608240     Uiso  0.012670 C
   C965       1.0     0.034700      0.461550      0.608240     Uiso  0.012670 C
   C966       1.0     0.016330      0.424810      0.608240     Uiso  0.012670 C
   C967       1.0     0.071660      0.424570      0.608240     Uiso  0.012670 C
   C968       1.0     0.034700      0.406440      0.608240     Uiso  0.012670 C
   C969       1.0     0.071440      0.479920      0.608240     Uiso  0.012670 C
   C970       1.0     0.089800      0.461550      0.608240     Uiso  0.012670 C
   C971       1.0     0.090820      0.405410      0.608240     Uiso  0.012670 C
   C972       1.0     0.072450      0.368680      0.608240     Uiso  0.012670 C
   C973       1.0     0.127560      0.423780      0.608240     Uiso  0.012670 C
   C974       1.0     0.090820      0.350310      0.608240     Uiso  0.012670 C
   C975       1.0     0.145920      0.405410      0.608240     Uiso  0.012670 C
   C976       1.0     0.127550      0.368670      0.608240     Uiso  0.012670 C
   C977       1.0     0.146710      0.349520      0.608240     Uiso  0.012670 C
   C978       1.0     0.128340      0.312780      0.608240     Uiso  0.012670 C
   H979       1.0     0.464850      0.433760      0.608240     Uiso  0.012670 H
   H980       1.0     0.020750      0.377860      0.608240     Uiso  0.012670 H
   H981       1.0     0.076650      0.321960      0.608240     Uiso  0.012670 H
   H982       1.0     0.487990      0.410640      0.608240     Uiso  0.012670 H
   H983       1.0     0.043890      0.354740      0.608240     Uiso  0.012670 H
   H984       1.0     0.099790      0.298840      0.608240     Uiso  0.012670 H
   H985       1.0     0.085610      0.008260      0.608240     Uiso  0.012670 H
   H986       1.0     0.141510      0.452360      0.608240     Uiso  0.012670 H
   H987       1.0     0.118140      0.475720      0.608240     Uiso  0.012670 H
   H988       1.0     0.174040      0.419820      0.608240     Uiso  0.012670 H
   C989       1.0     0.460660      0.480480      0.608240     Uiso  0.012670 C
   C990       1.0     0.479020      0.017210      0.608240     Uiso  0.012670 C
   C991       1.0     0.422790      0.461540      0.608240     Uiso  0.012670 C
   C992       1.0     0.404420      0.479900      0.608240     Uiso  0.012670 C
   C993       1.0     0.348850      0.424570      0.608240     Uiso  0.012670 C
   C994       1.0     0.367690      0.461540      0.608240     Uiso  0.012670 C
   C995       1.0     0.404420      0.424800      0.608240     Uiso  0.012670 C
   C996       1.0     0.367690      0.406430      0.608240     Uiso  0.012670 C
   C997       1.0     0.310530      0.405410      0.608240     Uiso  0.012670 C
   C998       1.0     0.292160      0.423780      0.608240     Uiso  0.012670 C
   C999       1.0     0.292160      0.368670      0.608240     Uiso  0.012670 C
   C1000      1.0     0.255430      0.405410      0.608240     Uiso  0.012670 C
   C1001      1.0     0.255430      0.350310      0.608240     Uiso  0.012670 C
   C1002      1.0     0.237060      0.368680      0.608240     Uiso  0.012670 C
   C1003      1.0     0.198750      0.349530      0.608240     Uiso  0.012670 C
   C1004      1.0     0.180380      0.367890      0.608240     Uiso  0.012670 C
   H1005      1.0     0.464850      0.031380      0.608240     Uiso  0.012670 H
   H1006      1.0     0.353050      0.475480      0.608240     Uiso  0.012670 H
   H1007      1.0     0.241250      0.419580      0.608240     Uiso  0.012670 H
   H1008      1.0     0.418590      0.008240      0.608240     Uiso  0.012670 H
   H1009      1.0     0.306790      0.452340      0.608240     Uiso  0.012670 H
   H1010      1.0     0.194990      0.396450      0.608240     Uiso  0.012670 H
   H1011      1.0     0.418590      0.410620      0.608240     Uiso  0.012670 H
   H1012      1.0     0.306790      0.354730      0.608240     Uiso  0.012670 H
   H1013      1.0     0.353510      0.378090      0.608240     Uiso  0.012670 H
   H1014      1.0     0.241710      0.322190      0.608240     Uiso  0.012670 H
   C1015      1.0     0.515760      0.035580      0.608240     Uiso  0.012670 C
   C1016      1.0     0.534130      0.017210      0.608240     Uiso  0.012670 C
   C1017      1.0     0.534690      0.073440      0.608240     Uiso  0.012670 C
   C1018      1.0     0.571420      0.091810      0.608240     Uiso  0.012670 C
   C1019      1.0     0.571660      0.147380      0.608240     Uiso  0.012670 C
   C1020      1.0     0.589790      0.128550      0.608240     Uiso  0.012670 C
   C1021      1.0     0.516320      0.091810      0.608240     Uiso  0.012670 C
   C1022      1.0     0.534690      0.128550      0.608240     Uiso  0.012670 C
   C1023      1.0     0.590820      0.185700      0.608240     Uiso  0.012670 C
   C1024      1.0     0.627550      0.204070      0.608240     Uiso  0.012670 C
   C1025      1.0     0.572450      0.204070      0.608240     Uiso  0.012670 C
   C1026      1.0     0.645920      0.240800      0.608240     Uiso  0.012670 C
   C1027      1.0     0.590820      0.240800      0.608240     Uiso  0.012670 C
   C1028      1.0     0.627560      0.259170      0.608240     Uiso  0.012670 C
   C1029      1.0     0.646720      0.297480      0.608240     Uiso  0.012670 C
   C1030      1.0     0.683450      0.315850      0.608240     Uiso  0.012670 C
   H1031      1.0     0.562470      0.031380      0.608240     Uiso  0.012670 H
   H1032      1.0     0.618370      0.143180      0.608240     Uiso  0.012670 H
   H1033      1.0     0.674270      0.254980      0.608240     Uiso  0.012670 H
   H1034      1.0     0.585590      0.077640      0.608240     Uiso  0.012670 H
   H1035      1.0     0.641490      0.189440      0.608240     Uiso  0.012670 H
   H1036      1.0     0.697390      0.301240      0.608240     Uiso  0.012670 H
   H1037      1.0     0.987970      0.077640      0.608240     Uiso  0.012670 H
   H1038      1.0     0.543870      0.189440      0.608240     Uiso  0.012670 H
   H1039      1.0     0.520510      0.142720      0.608240     Uiso  0.012670 H
   H1040      1.0     0.576410      0.254520      0.608240     Uiso  0.012670 H
   C1041      1.0     0.515760      0.480470      0.608240     Uiso  0.012670 C
   C1042      1.0     0.979030      0.462110      0.608240     Uiso  0.012670 C
   C1043      1.0     0.534700      0.461550      0.608240     Uiso  0.012670 C
   C1044      1.0     0.516330      0.424810      0.608240     Uiso  0.012670 C
   C1045      1.0     0.571660      0.424570      0.608240     Uiso  0.012670 C
   C1046      1.0     0.534700      0.406440      0.608240     Uiso  0.012670 C
   C1047      1.0     0.571440      0.479920      0.608240     Uiso  0.012670 C
   C1048      1.0     0.589800      0.461550      0.608240     Uiso  0.012670 C
   C1049      1.0     0.590820      0.405410      0.608240     Uiso  0.012670 C
   C1050      1.0     0.572450      0.368680      0.608240     Uiso  0.012670 C
   C1051      1.0     0.627560      0.423780      0.608240     Uiso  0.012670 C
   C1052      1.0     0.590820      0.350310      0.608240     Uiso  0.012670 C
   C1053      1.0     0.645920      0.405410      0.608240     Uiso  0.012670 C
   C1054      1.0     0.627550      0.368670      0.608240     Uiso  0.012670 C
   C1055      1.0     0.646710      0.349520      0.608240     Uiso  0.012670 C
   C1056      1.0     0.628340      0.312780      0.608240     Uiso  0.012670 C
   H1057      1.0     0.964850      0.433760      0.608240     Uiso  0.012670 H
   H1058      1.0     0.520750      0.377860      0.608240     Uiso  0.012670 H
   H1059      1.0     0.576650      0.321960      0.608240     Uiso  0.012670 H
   H1060      1.0     0.987990      0.410640      0.608240     Uiso  0.012670 H
   H1061      1.0     0.543890      0.354740      0.608240     Uiso  0.012670 H
   H1062      1.0     0.599790      0.298840      0.608240     Uiso  0.012670 H
   H1063      1.0     0.585610      0.008260      0.608240     Uiso  0.012670 H
   H1064      1.0     0.641510      0.452360      0.608240     Uiso  0.012670 H
   H1065      1.0     0.618140      0.475720      0.608240     Uiso  0.012670 H
   H1066      1.0     0.674040      0.419820      0.608240     Uiso  0.012670 H
   C1067      1.0     0.960660      0.480480      0.608240     Uiso  0.012670 C
   C1068      1.0     0.979020      0.017210      0.608240     Uiso  0.012670 C
   C1069      1.0     0.922790      0.461540      0.608240     Uiso  0.012670 C
   C1070      1.0     0.904420      0.479900      0.608240     Uiso  0.012670 C
   C1071      1.0     0.848850      0.424570      0.608240     Uiso  0.012670 C
   C1072      1.0     0.867690      0.461540      0.608240     Uiso  0.012670 C
   C1073      1.0     0.904420      0.424800      0.608240     Uiso  0.012670 C
   C1074      1.0     0.867690      0.406430      0.608240     Uiso  0.012670 C
   C1075      1.0     0.810530      0.405410      0.608240     Uiso  0.012670 C
   C1076      1.0     0.792160      0.423780      0.608240     Uiso  0.012670 C
   C1077      1.0     0.792160      0.368670      0.608240     Uiso  0.012670 C
   C1078      1.0     0.755430      0.405410      0.608240     Uiso  0.012670 C
   C1079      1.0     0.755430      0.350310      0.608240     Uiso  0.012670 C
   C1080      1.0     0.737060      0.368680      0.608240     Uiso  0.012670 C
   C1081      1.0     0.698750      0.349530      0.608240     Uiso  0.012670 C
   C1082      1.0     0.680380      0.367890      0.608240     Uiso  0.012670 C
   H1083      1.0     0.964850      0.031380      0.608240     Uiso  0.012670 H
   H1084      1.0     0.853050      0.475480      0.608240     Uiso  0.012670 H
   H1085      1.0     0.741250      0.419580      0.608240     Uiso  0.012670 H
   H1086      1.0     0.918590      0.008240      0.608240     Uiso  0.012670 H
   H1087      1.0     0.806790      0.452340      0.608240     Uiso  0.012670 H
   H1088      1.0     0.694990      0.396450      0.608240     Uiso  0.012670 H
   H1089      1.0     0.918590      0.410620      0.608240     Uiso  0.012670 H
   H1090      1.0     0.806790      0.354730      0.608240     Uiso  0.012670 H
   H1091      1.0     0.853510      0.378090      0.608240     Uiso  0.012670 H
   H1092      1.0     0.741710      0.322190      0.608240     Uiso  0.012670 H
   C1093      1.0     0.015760      0.535580      0.608240     Uiso  0.012670 C
   C1094      1.0     0.034130      0.517210      0.608240     Uiso  0.012670 C
   C1095      1.0     0.034690      0.573440      0.608240     Uiso  0.012670 C
   C1096      1.0     0.071420      0.591810      0.608240     Uiso  0.012670 C
   C1097      1.0     0.071660      0.647380      0.608240     Uiso  0.012670 C
   C1098      1.0     0.089790      0.628550      0.608240     Uiso  0.012670 C
   C1099      1.0     0.016320      0.591810      0.608240     Uiso  0.012670 C
   C1100      1.0     0.034690      0.628550      0.608240     Uiso  0.012670 C
   C1101      1.0     0.090820      0.685700      0.608240     Uiso  0.012670 C
   C1102      1.0     0.127550      0.704070      0.608240     Uiso  0.012670 C
   C1103      1.0     0.072450      0.704070      0.608240     Uiso  0.012670 C
   C1104      1.0     0.145920      0.740800      0.608240     Uiso  0.012670 C
   C1105      1.0     0.090820      0.740800      0.608240     Uiso  0.012670 C
   C1106      1.0     0.127560      0.759170      0.608240     Uiso  0.012670 C
   C1107      1.0     0.146720      0.797480      0.608240     Uiso  0.012670 C
   C1108      1.0     0.183450      0.815850      0.608240     Uiso  0.012670 C
   H1109      1.0     0.062470      0.531380      0.608240     Uiso  0.012670 H
   H1110      1.0     0.118370      0.643180      0.608240     Uiso  0.012670 H
   H1111      1.0     0.174270      0.754980      0.608240     Uiso  0.012670 H
   H1112      1.0     0.085590      0.577640      0.608240     Uiso  0.012670 H
   H1113      1.0     0.141490      0.689440      0.608240     Uiso  0.012670 H
   H1114      1.0     0.197390      0.801240      0.608240     Uiso  0.012670 H
   H1115      1.0     0.487970      0.577640      0.608240     Uiso  0.012670 H
   H1116      1.0     0.043870      0.689440      0.608240     Uiso  0.012670 H
   H1117      1.0     0.020510      0.642720      0.608240     Uiso  0.012670 H
   H1118      1.0     0.076410      0.754520      0.608240     Uiso  0.012670 H
   C1119      1.0     0.015760      0.980470      0.608240     Uiso  0.012670 C
   C1120      1.0     0.479030      0.962110      0.608240     Uiso  0.012670 C
   C1121      1.0     0.034700      0.961550      0.608240     Uiso  0.012670 C
   C1122      1.0     0.016330      0.924810      0.608240     Uiso  0.012670 C
   C1123      1.0     0.071660      0.924570      0.608240     Uiso  0.012670 C
   C1124      1.0     0.034700      0.906440      0.608240     Uiso  0.012670 C
   C1125      1.0     0.071440      0.979920      0.608240     Uiso  0.012670 C
   C1126      1.0     0.089800      0.961550      0.608240     Uiso  0.012670 C
   C1127      1.0     0.090820      0.905410      0.608240     Uiso  0.012670 C
   C1128      1.0     0.072450      0.868680      0.608240     Uiso  0.012670 C
   C1129      1.0     0.127560      0.923780      0.608240     Uiso  0.012670 C
   C1130      1.0     0.090820      0.850310      0.608240     Uiso  0.012670 C
   C1131      1.0     0.145920      0.905410      0.608240     Uiso  0.012670 C
   C1132      1.0     0.127550      0.868670      0.608240     Uiso  0.012670 C
   C1133      1.0     0.146710      0.849520      0.608240     Uiso  0.012670 C
   C1134      1.0     0.128340      0.812780      0.608240     Uiso  0.012670 C
   H1135      1.0     0.464850      0.933760      0.608240     Uiso  0.012670 H
   H1136      1.0     0.020750      0.877860      0.608240     Uiso  0.012670 H
   H1137      1.0     0.076650      0.821960      0.608240     Uiso  0.012670 H
   H1138      1.0     0.487990      0.910640      0.608240     Uiso  0.012670 H
   H1139      1.0     0.043890      0.854740      0.608240     Uiso  0.012670 H
   H1140      1.0     0.099790      0.798840      0.608240     Uiso  0.012670 H
   H1141      1.0     0.085610      0.508260      0.608240     Uiso  0.012670 H
   H1142      1.0     0.141510      0.952360      0.608240     Uiso  0.012670 H
   H1143      1.0     0.118140      0.975720      0.608240     Uiso  0.012670 H
   H1144      1.0     0.174040      0.919820      0.608240     Uiso  0.012670 H
   C1145      1.0     0.460660      0.980480      0.608240     Uiso  0.012670 C
   C1146      1.0     0.479020      0.517210      0.608240     Uiso  0.012670 C
   C1147      1.0     0.422790      0.961540      0.608240     Uiso  0.012670 C
   C1148      1.0     0.404420      0.979900      0.608240     Uiso  0.012670 C
   C1149      1.0     0.348850      0.924570      0.608240     Uiso  0.012670 C
   C1150      1.0     0.367690      0.961540      0.608240     Uiso  0.012670 C
   C1151      1.0     0.404420      0.924800      0.608240     Uiso  0.012670 C
   C1152      1.0     0.367690      0.906430      0.608240     Uiso  0.012670 C
   C1153      1.0     0.310530      0.905410      0.608240     Uiso  0.012670 C
   C1154      1.0     0.292160      0.923780      0.608240     Uiso  0.012670 C
   C1155      1.0     0.292160      0.868670      0.608240     Uiso  0.012670 C
   C1156      1.0     0.255430      0.905410      0.608240     Uiso  0.012670 C
   C1157      1.0     0.255430      0.850310      0.608240     Uiso  0.012670 C
   C1158      1.0     0.237060      0.868680      0.608240     Uiso  0.012670 C
   C1159      1.0     0.198750      0.849530      0.608240     Uiso  0.012670 C
   C1160      1.0     0.180380      0.867890      0.608240     Uiso  0.012670 C
   H1161      1.0     0.464850      0.531380      0.608240     Uiso  0.012670 H
   H1162      1.0     0.353050      0.975480      0.608240     Uiso  0.012670 H
   H1163      1.0     0.241250      0.919580      0.608240     Uiso  0.012670 H
   H1164      1.0     0.418590      0.508240      0.608240     Uiso  0.012670 H
   H1165      1.0     0.306790      0.952340      0.608240     Uiso  0.012670 H
   H1166      1.0     0.194990      0.896450      0.608240     Uiso  0.012670 H
   H1167      1.0     0.418590      0.910620      0.608240     Uiso  0.012670 H
   H1168      1.0     0.306790      0.854730      0.608240     Uiso  0.012670 H
   H1169      1.0     0.353510      0.878090      0.608240     Uiso  0.012670 H
   H1170      1.0     0.241710      0.822190      0.608240     Uiso  0.012670 H
   C1171      1.0     0.515760      0.535580      0.608240     Uiso  0.012670 C
   C1172      1.0     0.534130      0.517210      0.608240     Uiso  0.012670 C
   C1173      1.0     0.534690      0.573440      0.608240     Uiso  0.012670 C
   C1174      1.0     0.571420      0.591810      0.608240     Uiso  0.012670 C
   C1175      1.0     0.571660      0.647380      0.608240     Uiso  0.012670 C
   C1176      1.0     0.589790      0.628550      0.608240     Uiso  0.012670 C
   C1177      1.0     0.516320      0.591810      0.608240     Uiso  0.012670 C
   C1178      1.0     0.534690      0.628550      0.608240     Uiso  0.012670 C
   C1179      1.0     0.590820      0.685700      0.608240     Uiso  0.012670 C
   C1180      1.0     0.627550      0.704070      0.608240     Uiso  0.012670 C
   C1181      1.0     0.572450      0.704070      0.608240     Uiso  0.012670 C
   C1182      1.0     0.645920      0.740800      0.608240     Uiso  0.012670 C
   C1183      1.0     0.590820      0.740800      0.608240     Uiso  0.012670 C
   C1184      1.0     0.627560      0.759170      0.608240     Uiso  0.012670 C
   C1185      1.0     0.646720      0.797480      0.608240     Uiso  0.012670 C
   C1186      1.0     0.683450      0.815850      0.608240     Uiso  0.012670 C
   H1187      1.0     0.562470      0.531380      0.608240     Uiso  0.012670 H
   H1188      1.0     0.618370      0.643180      0.608240     Uiso  0.012670 H
   H1189      1.0     0.674270      0.754980      0.608240     Uiso  0.012670 H
   H1190      1.0     0.585590      0.577640      0.608240     Uiso  0.012670 H
   H1191      1.0     0.641490      0.689440      0.608240     Uiso  0.012670 H
   H1192      1.0     0.697390      0.801240      0.608240     Uiso  0.012670 H
   H1193      1.0     0.987970      0.577640      0.608240     Uiso  0.012670 H
   H1194      1.0     0.543870      0.689440      0.608240     Uiso  0.012670 H
   H1195      1.0     0.520510      0.642720      0.608240     Uiso  0.012670 H
   H1196      1.0     0.576410      0.754520      0.608240     Uiso  0.012670 H
   C1197      1.0     0.515760      0.980470      0.608240     Uiso  0.012670 C
   C1198      1.0     0.979030      0.962110      0.608240     Uiso  0.012670 C
   C1199      1.0     0.534700      0.961550      0.608240     Uiso  0.012670 C
   C1200      1.0     0.516330      0.924810      0.608240     Uiso  0.012670 C
   C1201      1.0     0.571660      0.924570      0.608240     Uiso  0.012670 C
   C1202      1.0     0.534700      0.906440      0.608240     Uiso  0.012670 C
   C1203      1.0     0.571440      0.979920      0.608240     Uiso  0.012670 C
   C1204      1.0     0.589800      0.961550      0.608240     Uiso  0.012670 C
   C1205      1.0     0.590820      0.905410      0.608240     Uiso  0.012670 C
   C1206      1.0     0.572450      0.868680      0.608240     Uiso  0.012670 C
   C1207      1.0     0.627560      0.923780      0.608240     Uiso  0.012670 C
   C1208      1.0     0.590820      0.850310      0.608240     Uiso  0.012670 C
   C1209      1.0     0.645920      0.905410      0.608240     Uiso  0.012670 C
   C1210      1.0     0.627550      0.868670      0.608240     Uiso  0.012670 C
   C1211      1.0     0.646710      0.849520      0.608240     Uiso  0.012670 C
   C1212      1.0     0.628340      0.812780      0.608240     Uiso  0.012670 C
   H1213      1.0     0.964850      0.933760      0.608240     Uiso  0.012670 H
   H1214      1.0     0.520750      0.877860      0.608240     Uiso  0.012670 H
   H1215      1.0     0.576650      0.821960      0.608240     Uiso  0.012670 H
   H1216      1.0     0.987990      0.910640      0.608240     Uiso  0.012670 H
   H1217      1.0     0.543890      0.854740      0.608240     Uiso  0.012670 H
   H1218      1.0     0.599790      0.798840      0.608240     Uiso  0.012670 H
   H1219      1.0     0.585610      0.508260      0.608240     Uiso  0.012670 H
   H1220      1.0     0.641510      0.952360      0.608240     Uiso  0.012670 H
   H1221      1.0     0.618140      0.975720      0.608240     Uiso  0.012670 H
   H1222      1.0     0.674040      0.919820      0.608240     Uiso  0.012670 H
   C1223      1.0     0.960660      0.980480      0.608240     Uiso  0.012670 C
   C1224      1.0     0.979020      0.517210      0.608240     Uiso  0.012670 C
   C1225      1.0     0.922790      0.961540      0.608240     Uiso  0.012670 C
   C1226      1.0     0.904420      0.979900      0.608240     Uiso  0.012670 C
   C1227      1.0     0.848850      0.924570      0.608240     Uiso  0.012670 C
   C1228      1.0     0.867690      0.961540      0.608240     Uiso  0.012670 C
   C1229      1.0     0.904420      0.924800      0.608240     Uiso  0.012670 C
   C1230      1.0     0.867690      0.906430      0.608240     Uiso  0.012670 C
   C1231      1.0     0.810530      0.905410      0.608240     Uiso  0.012670 C
   C1232      1.0     0.792160      0.923780      0.608240     Uiso  0.012670 C
   C1233      1.0     0.792160      0.868670      0.608240     Uiso  0.012670 C
   C1234      1.0     0.755430      0.905410      0.608240     Uiso  0.012670 C
   C1235      1.0     0.755430      0.850310      0.608240     Uiso  0.012670 C
   C1236      1.0     0.737060      0.868680      0.608240     Uiso  0.012670 C
   C1237      1.0     0.698750      0.849530      0.608240     Uiso  0.012670 C
   C1238      1.0     0.680380      0.867890      0.608240     Uiso  0.012670 C
   H1239      1.0     0.964850      0.531380      0.608240     Uiso  0.012670 H
   H1240      1.0     0.853050      0.975480      0.608240     Uiso  0.012670 H
   H1241      1.0     0.741250      0.919580      0.608240     Uiso  0.012670 H
   H1242      1.0     0.918590      0.508240      0.608240     Uiso  0.012670 H
   H1243      1.0     0.806790      0.952340      0.608240     Uiso  0.012670 H
   H1244      1.0     0.694990      0.896450      0.608240     Uiso  0.012670 H
   H1245      1.0     0.918590      0.910620      0.608240     Uiso  0.012670 H
   H1246      1.0     0.806790      0.854730      0.608240     Uiso  0.012670 H
   H1247      1.0     0.853510      0.878090      0.608240     Uiso  0.012670 H
   H1248      1.0     0.741710      0.822190      0.608240     Uiso  0.012670 H
