data_XENZUN_modul_cation_relaxed _audit_creation_date 2017-08-02 _audit_creation_method 'Materials Studio' _symmetry_space_group_name_H-M 'P1' _symmetry_Int_Tables_number 1 _symmetry_cell_setting triclinic loop_ _symmetry_equiv_pos_as_xyz x,y,z _cell_length_a 30.0288 _cell_length_b 14.9069 _cell_length_c 14.9583 _cell_angle_alpha 86.1526 _cell_angle_beta 86.2504 _cell_angle_gamma 86.3798 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy Na1 Na 0.24605 0.99392 0.13203 0.00000 Uiso 1.00 Na2 Na 0.07192 0.47973 0.98772 0.00000 Uiso 1.00 Na3 Na 0.49887 0.13473 0.48099 0.00000 Uiso 1.00 Na4 Na 0.27244 0.01497 0.87507 0.00000 Uiso 1.00 Na5 Na 0.44234 0.53972 0.01088 0.00000 Uiso 1.00 Na6 Na 0.01298 0.87699 0.52473 0.00000 Uiso 1.00 V7 V 0.24125 0.19349 0.97300 0.00000 Uiso 1.00 V8 V 0.49112 0.47597 0.19042 0.00000 Uiso 1.00 V9 V 0.10106 0.97560 0.47045 0.00000 Uiso 1.00 V10 V 0.27459 0.81826 0.03266 0.00000 Uiso 1.00 V11 V 0.02202 0.53896 0.81407 0.00000 Uiso 1.00 V12 V 0.41050 0.03695 0.53886 0.00000 Uiso 1.00 H13 H 0.35124 0.40375 0.89323 0.00000 Uiso 1.00 H14 H 0.45606 0.35942 0.68594 0.00000 Uiso 1.00 H15 H 0.18288 0.14573 0.14480 0.00000 Uiso 1.00 H16 H 0.35229 0.16905 0.73625 0.00000 Uiso 1.00 H17 H 0.45284 0.69937 0.39710 0.00000 Uiso 1.00 H18 H 0.34784 0.90720 0.35571 0.00000 Uiso 1.00 H19 H 0.07810 0.35786 0.14155 0.00000 Uiso 1.00 H20 H 0.37348 0.70054 0.16456 0.00000 Uiso 1.00 H21 H 0.20296 0.90063 0.69523 0.00000 Uiso 1.00 H22 H 0.18068 0.69258 0.90612 0.00000 Uiso 1.00 H23 H 0.07733 0.14823 0.35489 0.00000 Uiso 1.00 H24 H 0.08670 0.74140 0.69703 0.00000 Uiso 1.00 H25 H 0.16057 0.61779 0.10614 0.00000 Uiso 1.00 H26 H 0.05612 0.66137 0.31442 0.00000 Uiso 1.00 H27 H 0.16165 0.84830 0.26868 0.00000 Uiso 1.00 H28 H 0.05980 0.31055 0.61446 0.00000 Uiso 1.00 H29 H 0.16416 0.10154 0.65754 0.00000 Uiso 1.00 H30 H 0.14104 0.31263 0.84401 0.00000 Uiso 1.00 H31 H 0.31136 0.11211 0.30912 0.00000 Uiso 1.00 H32 H 0.33461 0.32043 0.09894 0.00000 Uiso 1.00 H33 H 0.42690 0.27308 0.31075 0.00000 Uiso 1.00 C34 C 0.36674 0.36241 0.84005 0.00000 Uiso 1.00 C35 C 0.30748 0.25732 0.87546 0.00000 Uiso 1.00 C36 C 0.42520 0.33833 0.72320 0.00000 Uiso 1.00 C37 C 0.40576 0.38858 0.79216 0.00000 Uiso 1.00 C38 C 0.34786 0.28348 0.82009 0.00000 Uiso 1.00 C39 C 0.15100 0.29198 0.04571 0.00000 Uiso 1.00 C40 C 0.15180 0.17674 0.17456 0.00000 Uiso 1.00 C41 C 0.13210 0.25499 0.13365 0.00000 Uiso 1.00 C42 C 0.42798 0.21158 0.62705 0.00000 Uiso 1.00 C43 C 0.36703 0.23194 0.75112 0.00000 Uiso 1.00 C44 C 0.40524 0.26070 0.70196 0.00000 Uiso 1.00 C45 C 0.42595 0.47087 0.81720 0.00000 Uiso 1.00 C46 C 0.42592 0.72995 0.35647 0.00000 Uiso 1.00 C47 C 0.44344 0.61120 0.25147 0.00000 Uiso 1.00 C48 C 0.36685 0.84602 0.33388 0.00000 Uiso 1.00 C49 C 0.40171 0.80769 0.38320 0.00000 Uiso 1.00 C50 C 0.41576 0.69201 0.27799 0.00000 Uiso 1.00 C51 C 0.02937 0.29376 0.28878 0.00000 Uiso 1.00 C52 C 0.09314 0.29557 0.17271 0.00000 Uiso 1.00 C53 C 0.07310 0.25626 0.25141 0.00000 Uiso 1.00 C54 C 0.31896 0.85221 0.20741 0.00000 Uiso 1.00 C55 C 0.38102 0.73007 0.22717 0.00000 Uiso 1.00 C56 C 0.35631 0.80634 0.25628 0.00000 Uiso 1.00 C57 C 0.41431 0.84829 0.46504 0.00000 Uiso 1.00 C58 C 0.18239 0.84713 0.72665 0.00000 Uiso 1.00 C59 C 0.13060 0.88104 0.60681 0.00000 Uiso 1.00 C60 C 0.17023 0.73000 0.84420 0.00000 Uiso 1.00 C61 C 0.19527 0.79930 0.80520 0.00000 Uiso 1.00 C62 C 0.14331 0.82656 0.68872 0.00000 Uiso 1.00 C63 C 0.15081 0.05004 0.29074 0.00000 Uiso 1.00 C64 C 0.09271 0.17810 0.29238 0.00000 Uiso 1.00 C65 C 0.13173 0.13766 0.25314 0.00000 Uiso 1.00 C66 C 0.10779 0.63208 0.84965 0.00000 Uiso 1.00 C67 C 0.11764 0.75709 0.72716 0.00000 Uiso 1.00 C68 C 0.13177 0.70815 0.80408 0.00000 Uiso 1.00 C69 C 0.23640 0.82422 0.84499 0.00000 Uiso 1.00 C70 C 0.14529 0.65852 0.16016 0.00000 Uiso 1.00 C71 C 0.20591 0.76056 0.12749 0.00000 Uiso 1.00 C72 C 0.08702 0.68231 0.27704 0.00000 Uiso 1.00 C73 C 0.10605 0.63263 0.20739 0.00000 Uiso 1.00 C74 C 0.16493 0.73611 0.18196 0.00000 Uiso 1.00 C75 C 0.35367 0.68347 0.96857 0.00000 Uiso 1.00 H76 H 0.35252 0.65610 0.90246 0.00000 Uiso 1.00 C77 C 0.08444 0.80540 0.37592 0.00000 Uiso 1.00 C78 C 0.14617 0.78697 0.25185 0.00000 Uiso 1.00 C79 C 0.10751 0.75878 0.29977 0.00000 Uiso 1.00 C80 C 0.08551 0.55034 0.18344 0.00000 Uiso 1.00 C81 C 0.08676 0.27976 0.65514 0.00000 Uiso 1.00 C82 C 0.07013 0.40117 0.75669 0.00000 Uiso 1.00 C83 C 0.14541 0.16318 0.67879 0.00000 Uiso 1.00 C84 C 0.11052 0.20115 0.62940 0.00000 Uiso 1.00 C85 C 0.09749 0.31897 0.73264 0.00000 Uiso 1.00 C86 C 0.48962 0.70443 0.67571 0.00000 Uiso 1.00 H87 H 0.45771 0.70090 0.64439 0.00000 Uiso 1.00 C88 C 0.19540 0.15952 0.80101 0.00000 Uiso 1.00 C89 C 0.13251 0.28148 0.78311 0.00000 Uiso 1.00 C90 C 0.15676 0.20419 0.75500 0.00000 Uiso 1.00 C91 C 0.09834 0.16013 0.54752 0.00000 Uiso 1.00 C92 C 0.33213 0.16555 0.27810 0.00000 Uiso 1.00 C93 C 0.38261 0.13177 0.39983 0.00000 Uiso 1.00 C94 C 0.34477 0.28289 0.16098 0.00000 Uiso 1.00 C95 C 0.31972 0.21315 0.19911 0.00000 Uiso 1.00 C96 C 0.37085 0.18656 0.31733 0.00000 Uiso 1.00 C97 C 0.34371 0.97279 0.69891 0.00000 Uiso 1.00 H98 H 0.32942 0.90700 0.69614 0.00000 Uiso 1.00 C99 C 0.40551 0.38432 0.15851 0.00000 Uiso 1.00 C100 C 0.39639 0.25665 0.27967 0.00000 Uiso 1.00 C101 C 0.38262 0.30578 0.20238 0.00000 Uiso 1.00 C102 C 0.27870 0.18962 0.15822 0.00000 Uiso 1.00 O103 O 0.13182 0.34575 0.99495 0.00000 Uiso 1.00 O104 O 0.30179 0.17342 0.89741 0.00000 Uiso 1.00 O105 O 0.19062 0.25597 0.02121 0.00000 Uiso 1.00 O106 O 0.27877 0.31399 0.90580 0.00000 Uiso 1.00 O107 O 0.23061 0.08878 0.00230 0.00000 Uiso 1.00 O108 O 0.40595 0.15479 0.58800 0.00000 Uiso 1.00 O109 O 0.46669 0.22595 0.60130 0.00000 Uiso 1.00 O110 O 0.46798 0.47783 0.79305 0.00000 Uiso 1.00 O111 O 0.40425 0.52861 0.85873 0.00000 Uiso 1.00 O112 O 0.00434 0.25444 0.34250 0.00000 Uiso 1.00 O113 O 0.45379 0.59961 0.16799 0.00000 Uiso 1.00 O114 O 0.01690 0.37363 0.25315 0.00000 Uiso 1.00 O115 O 0.45905 0.55370 0.30812 0.00000 Uiso 1.00 O116 O 0.00817 0.45014 0.08590 0.00000 Uiso 1.00 O117 O 0.29970 0.80874 0.14984 0.00000 Uiso 1.00 O118 O 0.30597 0.92983 0.22245 0.00000 Uiso 1.00 O119 O 0.40179 0.93264 0.47250 0.00000 Uiso 1.00 O120 O 0.43547 0.80479 0.52214 0.00000 Uiso 1.00 O121 O 0.17815 1.00070 0.25214 0.00000 Uiso 1.00 O122 O 0.08907 0.90118 0.59379 0.00000 Uiso 1.00 O123 O 0.13287 0.02401 0.37002 0.00000 Uiso 1.00 O124 O 0.15911 0.91175 0.54964 0.00000 Uiso 1.00 O125 O 0.04975 1.00536 0.44544 0.00000 Uiso 1.00 O126 O 0.07966 0.59239 0.80575 0.00000 Uiso 1.00 O127 O 0.11531 0.60609 0.92710 0.00000 Uiso 1.00 O128 O 0.24019 0.80144 0.92954 0.00000 Uiso 1.00 O129 O 0.26523 0.86452 0.79987 0.00000 Uiso 1.00 O130 O 0.38228 0.66642 1.02174 0.00000 Uiso 1.00 O131 O 0.21283 0.84386 0.10547 0.00000 Uiso 1.00 O132 O 0.32025 0.74177 0.98789 0.00000 Uiso 1.00 O133 O 0.23401 0.70247 0.09746 0.00000 Uiso 1.00 O134 O 0.28939 0.91977 1.00315 0.00000 Uiso 1.00 O135 O 0.10637 0.85951 0.41857 0.00000 Uiso 1.00 O136 O 0.04545 0.79126 0.39948 0.00000 Uiso 1.00 O137 O 0.04359 0.54292 0.21022 0.00000 Uiso 1.00 O138 O 0.10651 0.49200 0.14194 0.00000 Uiso 1.00 O139 O 0.51569 0.76357 0.66243 0.00000 Uiso 1.00 O140 O 0.05834 0.41421 0.83941 0.00000 Uiso 1.00 O141 O 0.49849 0.63689 0.73416 0.00000 Uiso 1.00 O142 O 0.05578 0.45860 0.69876 0.00000 Uiso 1.00 O143 O 0.00714 0.56311 0.91734 0.00000 Uiso 1.00 O144 O 0.21428 0.20350 0.85861 0.00000 Uiso 1.00 O145 O 0.20987 0.08337 0.78382 0.00000 Uiso 1.00 O146 O 0.11160 0.07586 0.53944 0.00000 Uiso 1.00 O147 O 0.07723 0.20279 0.49005 0.00000 Uiso 1.00 O148 O 0.33601 1.02539 0.75727 0.00000 Uiso 1.00 O149 O 0.42381 0.10906 0.41408 0.00000 Uiso 1.00 O150 O 0.37241 0.99250 0.63143 0.00000 Uiso 1.00 O151 O 0.35354 0.10225 0.45644 0.00000 Uiso 1.00 O152 O 0.46088 1.00728 0.56842 0.00000 Uiso 1.00 O153 O 0.43388 0.42221 0.20336 0.00000 Uiso 1.00 O154 O 0.39701 0.41441 0.08275 0.00000 Uiso 1.00 O155 O 0.27480 0.21600 0.07403 0.00000 Uiso 1.00 O156 O 0.24958 0.14830 0.20094 0.00000 Uiso 1.00 Na157 Na 0.74472 0.99475 0.13076 0.00000 Uiso 1.00 Na158 Na 0.56767 0.48480 0.98841 0.00000 Uiso 1.00 Na159 Na 1.00076 0.13405 0.47724 0.00000 Uiso 1.00 Na160 Na 0.76703 0.01978 0.87249 0.00000 Uiso 1.00 Na161 Na 0.94358 0.53182 0.01436 0.00000 Uiso 1.00 Na162 Na 0.51070 0.88223 0.53500 0.00000 Uiso 1.00 V163 V 0.74087 0.19693 0.97210 0.00000 Uiso 1.00 V164 V 0.99325 0.47497 0.18900 0.00000 Uiso 1.00 V165 V 0.60016 0.97885 0.47288 0.00000 Uiso 1.00 V166 V 0.77223 0.81717 0.03296 0.00000 Uiso 1.00 V167 V 0.51969 0.54437 0.81162 0.00000 Uiso 1.00 V168 V 0.91293 0.03552 0.53366 0.00000 Uiso 1.00 H169 H 0.85429 0.39797 0.89412 0.00000 Uiso 1.00 H170 H 0.95880 0.35255 0.68620 0.00000 Uiso 1.00 H171 H 0.68354 0.14937 0.14750 0.00000 Uiso 1.00 H172 H 0.85272 0.16692 0.73282 0.00000 Uiso 1.00 H173 H 0.95437 0.70051 0.39081 0.00000 Uiso 1.00 H174 H 0.84951 0.90851 0.34704 0.00000 Uiso 1.00 H175 H 0.57829 0.36045 0.14186 0.00000 Uiso 1.00 H176 H 0.87398 0.69783 0.16010 0.00000 Uiso 1.00 H177 H 0.70355 0.89877 0.69734 0.00000 Uiso 1.00 H178 H 0.67859 0.69023 0.90688 0.00000 Uiso 1.00 H179 H 0.57677 0.15090 0.35539 0.00000 Uiso 1.00 H180 H 0.58680 0.74162 0.69461 0.00000 Uiso 1.00 H181 H 0.65927 0.61737 0.11186 0.00000 Uiso 1.00 H182 H 0.55402 0.66136 0.31859 0.00000 Uiso 1.00 H183 H 0.83081 0.86683 0.86020 0.00000 Uiso 1.00 H184 H 0.66035 0.84655 0.27594 0.00000 Uiso 1.00 H185 H 0.55761 0.31496 0.61410 0.00000 Uiso 1.00 H186 H 0.66301 0.10856 0.65786 0.00000 Uiso 1.00 H187 H 0.93546 0.65454 0.86269 0.00000 Uiso 1.00 H188 H 0.63867 0.32025 0.84371 0.00000 Uiso 1.00 H189 H 0.81212 0.11330 0.30755 0.00000 Uiso 1.00 H190 H 0.83595 0.32154 0.09724 0.00000 Uiso 1.00 H191 H 0.93620 0.86430 0.64956 0.00000 Uiso 1.00 H192 H 0.92802 0.27311 0.30949 0.00000 Uiso 1.00 C193 C 0.86957 0.35688 0.84036 0.00000 Uiso 1.00 C194 C 0.80886 0.25472 0.87395 0.00000 Uiso 1.00 C195 C 0.92784 0.33201 0.72356 0.00000 Uiso 1.00 C196 C 0.90892 0.38217 0.79296 0.00000 Uiso 1.00 C197 C 0.84978 0.27924 0.81921 0.00000 Uiso 1.00 C198 C 0.65137 0.29595 0.04749 0.00000 Uiso 1.00 C199 C 0.65223 0.18007 0.17655 0.00000 Uiso 1.00 C200 C 0.63259 0.25820 0.13529 0.00000 Uiso 1.00 C201 C 0.93009 0.20755 0.62601 0.00000 Uiso 1.00 C202 C 0.86842 0.22805 0.74948 0.00000 Uiso 1.00 C203 C 0.90717 0.25554 0.70138 0.00000 Uiso 1.00 C204 C 0.92972 0.46386 0.81758 0.00000 Uiso 1.00 C205 C 0.92741 0.73100 0.35008 0.00000 Uiso 1.00 C206 C 0.94516 0.61119 0.24689 0.00000 Uiso 1.00 C207 C 0.86856 0.84696 0.32613 0.00000 Uiso 1.00 C208 C 0.90328 0.80917 0.37599 0.00000 Uiso 1.00 C209 C 0.91716 0.69201 0.27215 0.00000 Uiso 1.00 C210 C 0.52880 0.29510 0.28844 0.00000 Uiso 1.00 C211 C 0.59325 0.29828 0.17347 0.00000 Uiso 1.00 C212 C 0.57284 0.25864 0.25159 0.00000 Uiso 1.00 C213 C 0.81999 0.85190 0.20210 0.00000 Uiso 1.00 C214 C 0.88219 0.72898 0.22130 0.00000 Uiso 1.00 C215 C 0.85781 0.80601 0.24941 0.00000 Uiso 1.00 C216 C 0.91515 0.85031 0.45799 0.00000 Uiso 1.00 C217 C 0.68253 0.84554 0.72791 0.00000 Uiso 1.00 C218 C 0.63126 0.88222 0.60744 0.00000 Uiso 1.00 C219 C 0.66899 0.72784 0.84448 0.00000 Uiso 1.00 C220 C 0.69451 0.79696 0.80673 0.00000 Uiso 1.00 C221 C 0.64362 0.82609 0.68859 0.00000 Uiso 1.00 C222 C 0.65049 0.05305 0.29320 0.00000 Uiso 1.00 C223 C 0.59246 0.18070 0.29300 0.00000 Uiso 1.00 C224 C 0.63179 0.14065 0.25462 0.00000 Uiso 1.00 C225 C 0.60615 0.63172 0.84756 0.00000 Uiso 1.00 C226 C 0.61760 0.75657 0.72559 0.00000 Uiso 1.00 C227 C 0.63094 0.70682 0.80269 0.00000 Uiso 1.00 C228 C 0.73508 0.82030 0.84901 0.00000 Uiso 1.00 C229 C 0.64375 0.65821 0.16564 0.00000 Uiso 1.00 C230 C 0.70453 0.75976 0.13332 0.00000 Uiso 1.00 C231 C 0.58506 0.68229 0.28195 0.00000 Uiso 1.00 C232 C 0.60411 0.63306 0.21191 0.00000 Uiso 1.00 C233 C 0.66352 0.73542 0.18803 0.00000 Uiso 1.00 C234 C 0.86267 0.71963 0.95858 0.00000 Uiso 1.00 C235 C 0.86177 0.83565 0.83006 0.00000 Uiso 1.00 C236 C 0.88143 0.75726 0.87073 0.00000 Uiso 1.00 C237 C 0.58354 0.80450 0.38314 0.00000 Uiso 1.00 C238 C 0.64468 0.78575 0.25824 0.00000 Uiso 1.00 C239 C 0.60581 0.75795 0.30592 0.00000 Uiso 1.00 C240 C 0.58330 0.55221 0.18527 0.00000 Uiso 1.00 C241 C 0.58476 0.28524 0.65480 0.00000 Uiso 1.00 C242 C 0.56709 0.40615 0.75649 0.00000 Uiso 1.00 C243 C 0.64389 0.17006 0.67875 0.00000 Uiso 1.00 C244 C 0.60889 0.20698 0.62917 0.00000 Uiso 1.00 C245 C 0.59524 0.32511 0.73215 0.00000 Uiso 1.00 C246 C 0.98443 0.71970 0.71553 0.00000 Uiso 1.00 C247 C 0.92044 0.71685 0.83162 0.00000 Uiso 1.00 C248 C 0.94058 0.75628 0.75310 0.00000 Uiso 1.00 C249 C 0.69286 0.16565 0.80199 0.00000 Uiso 1.00 C250 C 0.63040 0.28868 0.78283 0.00000 Uiso 1.00 C251 C 0.65487 0.21157 0.75504 0.00000 Uiso 1.00 C252 C 0.59683 0.16463 0.54784 0.00000 Uiso 1.00 C253 C 0.83287 0.16683 0.27657 0.00000 Uiso 1.00 C254 C 0.88389 0.13199 0.39740 0.00000 Uiso 1.00 C255 C 0.84592 0.28390 0.15944 0.00000 Uiso 1.00 C256 C 0.82062 0.21463 0.19752 0.00000 Uiso 1.00 C257 C 0.87166 0.18737 0.31573 0.00000 Uiso 1.00 C258 C 0.86269 0.96219 0.71355 0.00000 Uiso 1.00 C259 C 0.92084 0.83437 0.71214 0.00000 Uiso 1.00 C260 C 0.88179 0.87470 0.75138 0.00000 Uiso 1.00 C261 C 0.90814 0.38115 0.15454 0.00000 Uiso 1.00 C262 C 0.89750 0.25700 0.27828 0.00000 Uiso 1.00 C263 C 0.88403 0.30570 0.20072 0.00000 Uiso 1.00 C264 C 0.77989 0.19056 0.15595 0.00000 Uiso 1.00 O265 O 0.63189 0.35004 0.99756 0.00000 Uiso 1.00 O266 O 0.80168 0.17140 0.89504 0.00000 Uiso 1.00 O267 O 0.69105 0.26031 0.02224 0.00000 Uiso 1.00 O268 O 0.78093 0.31271 0.90466 0.00000 Uiso 1.00 O269 O 0.72869 0.09312 0.00185 0.00000 Uiso 1.00 O270 O 0.90829 0.15178 0.58523 0.00000 Uiso 1.00 O271 O 0.96897 0.22181 0.60151 0.00000 Uiso 1.00 O272 O 0.97180 0.47117 0.79186 0.00000 Uiso 1.00 O273 O 0.90872 0.52177 0.85967 0.00000 Uiso 1.00 O274 O 0.50386 0.25530 0.34199 0.00000 Uiso 1.00 O275 O 0.95651 0.59940 0.16375 0.00000 Uiso 1.00 O276 O 0.51601 0.37483 0.25263 0.00000 Uiso 1.00 O277 O 0.96052 0.55400 0.30410 0.00000 Uiso 1.00 O278 O 0.50454 0.45340 0.08591 0.00000 Uiso 1.00 O279 O 0.79951 0.80771 0.14706 0.00000 Uiso 1.00 O280 O 0.80775 0.93008 0.21622 0.00000 Uiso 1.00 O281 O 0.90190 0.93459 0.46577 0.00000 Uiso 1.00 O282 O 0.93623 0.80766 0.51554 0.00000 Uiso 1.00 O283 O 0.67837 1.00376 0.25594 0.00000 Uiso 1.00 O284 O 0.58971 0.90462 0.59526 0.00000 Uiso 1.00 O285 O 0.63162 0.02725 0.37178 0.00000 Uiso 1.00 O286 O 0.65966 0.91257 0.55010 0.00000 Uiso 1.00 O287 O 0.54815 1.00779 0.45096 0.00000 Uiso 1.00 O288 O 0.57856 0.59203 0.80228 0.00000 Uiso 1.00 O289 O 0.61236 0.60631 0.92578 0.00000 Uiso 1.00 O290 O 0.73841 0.79307 0.93324 0.00000 Uiso 1.00 O291 O 0.76406 0.86285 0.80737 0.00000 Uiso 1.00 O292 O 0.88218 0.66553 1.00857 0.00000 Uiso 1.00 O293 O 0.71120 0.84277 0.10949 0.00000 Uiso 1.00 O294 O 0.82305 0.75504 0.98392 0.00000 Uiso 1.00 O295 O 0.73287 0.70163 0.10434 0.00000 Uiso 1.00 O296 O 0.78338 0.92117 1.00131 0.00000 Uiso 1.00 O297 O 0.60519 0.86351 0.41988 0.00000 Uiso 1.00 O298 O 0.54580 0.78692 0.41276 0.00000 Uiso 1.00 O299 O 0.54130 0.54429 0.21111 0.00000 Uiso 1.00 O300 O 0.60417 0.49544 0.14150 0.00000 Uiso 1.00 O301 O 1.00911 0.75946 0.66138 0.00000 Uiso 1.00 O302 O 0.55501 0.41829 0.83927 0.00000 Uiso 1.00 O303 O 0.99770 0.64020 0.75106 0.00000 Uiso 1.00 O304 O 0.55209 0.46285 0.69838 0.00000 Uiso 1.00 O305 O 0.50462 0.57432 0.91253 0.00000 Uiso 1.00 O306 O 0.71325 0.20884 0.85797 0.00000 Uiso 1.00 O307 O 0.70536 0.08783 0.78660 0.00000 Uiso 1.00 O308 O 0.61102 0.08091 0.53984 0.00000 Uiso 1.00 O309 O 0.57494 0.20600 0.49075 0.00000 Uiso 1.00 O310 O 0.83495 1.01113 0.75164 0.00000 Uiso 1.00 O311 O 0.92530 0.10960 0.41007 0.00000 Uiso 1.00 O312 O 0.88094 0.98857 0.63459 0.00000 Uiso 1.00 O313 O 0.85525 0.10185 0.45450 0.00000 Uiso 1.00 O314 O 0.96435 1.00509 0.55787 0.00000 Uiso 1.00 O315 O 0.93554 0.42272 0.19849 0.00000 Uiso 1.00 O316 O 0.90141 0.40499 0.07617 0.00000 Uiso 1.00 O317 O 0.77606 0.21694 0.07174 0.00000 Uiso 1.00 O318 O 0.75113 0.14821 0.19854 0.00000 Uiso 1.00 Cu319 Cu 0.30511 0.65042 0.09665 0.00000 Uiso 1.00 Cu320 Cu 0.20199 0.36231 0.93665 0.00000 Uiso 1.00 Cu321 Cu 0.46553 0.40004 0.35735 0.00000 Uiso 1.00 Cu322 Cu 0.03727 0.60911 0.65234 0.00000 Uiso 1.00 Cu323 Cu 0.32493 0.07675 0.61207 0.00000 Uiso 1.00 Cu324 Cu 0.18146 0.93017 0.40765 0.00000 Uiso 1.00 Cu325 Cu 0.80807 0.65959 0.09251 0.00000 Uiso 1.00 Cu326 Cu 0.70495 0.37149 0.93251 0.00000 Uiso 1.00 Cu327 Cu 0.96849 0.40922 0.35321 0.00000 Uiso 1.00 Cu328 Cu 0.54022 0.61829 0.64820 0.00000 Uiso 1.00 Cu329 Cu 0.82789 0.08593 0.60794 0.00000 Uiso 1.00 Cu330 Cu 0.68442 0.93934 0.40351 0.00000 Uiso 1.00 loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _ccdc_geom_bond_type V7 O104 2.093 . S V7 O105 1.862 1_556 S V7 O107 1.638 1_556 S V7 O144 1.933 . S V7 O155 1.929 1_556 S V8 O113 2.115 . S V8 O153 1.935 . S V8 O276 1.860 . S V8 O278 1.640 . S V8 O299 1.924 . S V9 O122 2.110 . S V9 O123 1.856 1_565 S V9 O125 1.636 . S V9 O135 1.937 . S V9 O146 1.926 1_565 S V10 O117 1.946 . S V10 O128 1.950 1_554 S V10 O131 2.115 . S V10 O132 1.847 1_554 S V10 O134 1.628 1_554 S V11 O126 1.944 . S V11 O140 2.120 . S V11 O143 1.637 . S V11 O272 1.926 1_455 S V11 O303 1.860 1_455 S V12 O108 1.943 . S V12 O119 1.940 1_545 S V12 O149 2.118 . S V12 O150 1.852 1_545 S V12 O152 1.630 1_545 S H13 C34 1.100 . S H14 C36 1.102 . S H15 C40 1.096 . S H16 C43 1.104 . S H17 C46 1.101 . S H18 C48 1.102 . S H19 C52 1.095 . S H20 C55 1.104 . S H21 C58 1.101 . S H22 C60 1.102 . S H23 C64 1.095 . S H24 C67 1.103 . S H25 C70 1.102 . S H26 C72 1.103 . S H27 C78 1.102 . S H28 C81 1.103 . S H29 C83 1.101 . S H30 C89 1.102 . S H31 C92 1.102 . S H32 C94 1.102 . S H33 C100 1.102 . S C34 C37 1.396 . S C34 C38 1.396 . D C35 C38 1.481 . S C35 O104 1.291 . S C35 O106 1.253 . D C36 C37 1.391 . D C36 C44 1.400 . S C37 C45 1.482 . S C38 C43 1.400 . S C39 C41 1.484 . S C39 O103 1.212 1_554 D C39 O105 1.314 . S C40 C41 1.396 . D C40 C65 1.394 . S C41 C52 1.394 . S C42 C44 1.485 . S C42 O108 1.297 . S C42 O109 1.227 . D C43 C44 1.396 . D C45 O110 1.299 . S C45 O111 1.224 . D C46 C49 1.396 . S C46 C50 1.396 . D C47 C50 1.481 . S C47 O113 1.287 . S C47 O115 1.255 . D C48 C49 1.391 . D C48 C56 1.401 . S C49 C57 1.482 . S C50 C55 1.400 . S C51 C53 1.484 . S C51 O112 1.211 . D C51 O114 1.314 . S C52 C53 1.397 . D C53 C64 1.394 . S C54 C56 1.484 . S C54 O117 1.297 . S C54 O118 1.228 . D C55 C56 1.397 . D C57 O119 1.300 . S C57 O120 1.224 . D C58 C61 1.397 . S C58 C62 1.396 . D C59 C62 1.481 . S C59 O122 1.289 . S C59 O124 1.255 . D C60 C61 1.390 . D C60 C68 1.401 . S C61 C69 1.484 . S C62 C67 1.400 . S C63 C65 1.483 . S C63 O121 1.211 1_545 D C63 O123 1.315 . S C64 C65 1.396 . D C66 C68 1.485 . S C66 O126 1.297 . S C66 O127 1.227 . D C67 C68 1.396 . D C69 O128 1.298 . S C69 O129 1.225 . D C70 C73 1.396 . S C70 C74 1.398 . D C71 C74 1.482 . S C71 O131 1.289 . S C71 O133 1.254 . D C72 C73 1.390 . D C72 C79 1.401 . S C73 C80 1.482 . S C74 C78 1.400 . S C75 H76 1.098 . S C75 O130 1.212 . D C75 O132 1.316 . S C77 C79 1.484 . S C77 O135 1.297 . S C77 O136 1.228 . D C78 C79 1.397 . D C80 O137 1.305 . S C80 O138 1.221 . D C81 C84 1.396 . S C81 C85 1.398 . D C82 C85 1.483 . S C82 O140 1.289 . S C82 O142 1.254 . D C83 C84 1.391 . D C83 C90 1.400 . S C84 C91 1.482 . S C85 C89 1.400 . S C86 H87 1.100 . S C86 O139 1.214 . D C86 O141 1.314 . S C88 C90 1.486 . S C88 O144 1.296 . S C88 O145 1.227 . D C89 C90 1.398 . D C91 O146 1.305 . S C91 O147 1.222 . D C92 C95 1.397 . S C92 C96 1.398 . D C93 C96 1.483 . S C93 O149 1.289 . S C93 O151 1.255 . D C94 C95 1.391 . D C94 C101 1.400 . S C95 C102 1.482 . S C96 C100 1.401 . S C97 H98 1.099 . S C97 O148 1.214 . D C97 O150 1.314 . S C99 C101 1.488 . S C99 O153 1.297 . S C99 O154 1.227 . D C100 C101 1.398 . D C102 O155 1.304 . S C102 O156 1.222 . D O103 C39 1.212 1_556 D O105 V7 1.862 1_554 S O107 V7 1.638 1_554 S O110 V167 1.939 . S O114 V164 1.862 1_455 S O116 V164 1.638 1_455 S O119 V12 1.940 1_565 S O121 C63 1.211 1_565 D O123 V9 1.856 1_545 S O128 V10 1.950 1_556 S O132 V10 1.847 1_556 S O134 V10 1.628 1_556 S O137 V164 1.927 1_455 S O141 V167 1.850 . S O146 V9 1.926 1_545 S O150 V12 1.852 1_565 S O152 V12 1.630 1_565 S O155 V7 1.929 1_554 S V163 O266 2.122 . S V163 O267 1.861 1_556 S V163 O269 1.638 1_556 S V163 O306 1.939 . S V163 O317 1.932 1_556 S V164 O116 1.638 1_655 S V164 O137 1.927 1_655 S V164 O114 1.862 1_655 S V164 O275 2.122 . S V164 O315 1.937 . S V165 O284 2.091 . S V165 O285 1.858 1_565 S V165 O287 1.642 . S V165 O297 1.934 . S V165 O308 1.932 1_565 S V166 O279 1.934 . S V166 O290 1.924 1_554 S V166 O293 2.124 . S V166 O294 1.868 1_554 S V166 O296 1.639 1_554 S V167 O288 1.940 . S V167 O302 2.128 . S V167 O305 1.630 . S V168 O270 1.937 . S V168 O281 1.928 1_545 S V168 O311 2.113 . S V168 O312 1.856 1_545 S V168 O314 1.638 1_545 S H169 C193 1.102 . S H170 C195 1.102 . S H171 C199 1.096 . S H172 C202 1.102 . S H173 C205 1.102 . S H174 C207 1.103 . S H175 C211 1.096 . S H176 C214 1.102 . S H177 C217 1.102 . S H178 C219 1.102 . S H179 C223 1.097 . S H180 C226 1.103 . S H181 C229 1.103 . S H182 C231 1.102 . S H183 C235 1.096 . S H184 C238 1.102 . S H185 C241 1.102 . S H186 C243 1.103 . S H187 C247 1.095 . S H188 C250 1.102 . S H189 C253 1.102 . S H190 C255 1.102 . S H191 C259 1.096 . S H192 C262 1.102 . S C193 C196 1.397 . S C193 C197 1.398 . D C194 C197 1.483 . S C194 O266 1.289 . S C194 O268 1.254 . D C195 C196 1.390 . D C195 C203 1.401 . S C196 C204 1.482 . S C197 C202 1.400 . S C198 C200 1.484 . S C198 O265 1.211 1_554 D C198 O267 1.316 . S C199 C200 1.396 . D C199 C224 1.395 . S C200 C211 1.395 . S C201 C203 1.484 . S C201 O270 1.297 . S C201 O271 1.228 . D C202 C203 1.397 . D C204 O272 1.306 . S C204 O273 1.221 . D C205 C208 1.396 . S C205 C209 1.397 . D C206 C209 1.481 . S C206 O275 1.288 . S C206 O277 1.255 . D C207 C208 1.390 . D C207 C215 1.400 . S C208 C216 1.481 . S C209 C214 1.400 . S C210 C212 1.484 . S C210 O274 1.212 . D C210 O276 1.316 . S C211 C212 1.396 . D C212 C223 1.395 . S C213 C215 1.484 . S C213 O279 1.296 . S C213 O280 1.227 . D C214 C215 1.396 . D C216 O281 1.304 . S C216 O282 1.222 . D C217 C220 1.397 . S C217 C221 1.397 . D C218 C221 1.482 . S C218 O284 1.292 . S C218 O286 1.252 . D C219 C220 1.390 . D C219 C227 1.400 . S C220 C228 1.480 . S C221 C226 1.400 . S C222 C224 1.484 . S C222 O283 1.212 1_545 D C222 O285 1.315 . S C223 C224 1.396 . D C225 C227 1.482 . S C225 O288 1.298 . S C225 O289 1.228 . D C226 C227 1.396 . D C228 O290 1.306 . S C228 O291 1.222 . D C229 C232 1.397 . S C229 C233 1.398 . D C230 C233 1.484 . S C230 O293 1.289 . S C230 O295 1.254 . D C231 C232 1.391 . D C231 C239 1.400 . S C232 C240 1.481 . S C233 C238 1.400 . S C234 C236 1.484 . S C234 O292 1.212 . D C234 O294 1.314 . S C235 C236 1.396 . D C235 C260 1.395 . S C236 C247 1.395 . S C237 C239 1.487 . S C237 O297 1.297 . S C237 O298 1.227 . D C238 C239 1.398 . D C240 O299 1.305 . S C240 O300 1.221 . D C241 C244 1.396 . S C241 C245 1.398 . D C242 C245 1.482 . S C242 O302 1.289 . S C242 O304 1.256 . D C243 C244 1.390 . D C243 C251 1.401 . S C244 C252 1.483 . S C245 C250 1.401 . S C246 C248 1.484 . S C246 O301 1.212 . D C246 O303 1.315 . S C247 C248 1.396 . D C248 C259 1.395 . S C249 C251 1.485 . S C249 O306 1.296 . S C249 O307 1.228 . D C250 C251 1.397 . D C252 O308 1.304 . S C252 O309 1.222 . D C253 C256 1.397 . S C253 C257 1.397 . D C254 C257 1.481 . S C254 O311 1.290 . S C254 O313 1.254 . D C255 C256 1.390 . D C255 C263 1.401 . S C256 C264 1.482 . S C257 C262 1.400 . S C258 C260 1.483 . S C258 O310 1.211 . D C258 O312 1.315 . S C259 C260 1.396 . D C261 C263 1.483 . S C261 O315 1.297 . S C261 O316 1.228 . D C262 C263 1.396 . D C264 O317 1.304 . S C264 O318 1.222 . D O265 C198 1.211 1_556 D O267 V163 1.861 1_554 S O269 V163 1.638 1_554 S O272 V11 1.926 1_655 S O281 V168 1.928 1_565 S O283 C222 1.212 1_565 D O285 V165 1.858 1_545 S O290 V166 1.924 1_556 S O294 V166 1.868 1_556 S O296 V166 1.639 1_556 S O303 V11 1.860 1_655 S O308 V165 1.932 1_545 S O312 V168 1.856 1_565 S O314 V168 1.638 1_565 S O317 V163 1.932 1_554 S