data_XENZUN_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 15.1084 _cell_length_b 15.0855 _cell_length_c 15.1227 _cell_angle_alpha 85.3883 _cell_angle_beta 86.4520 _cell_angle_gamma 85.8334 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 0.47898 0.97965 0.12033 0.00000 Uiso 1.00 Na2 Na 0.12856 0.47119 0.98327 0.00000 Uiso 1.00 Na3 Na 0.98887 0.11902 0.47469 0.00000 Uiso 1.00 Na4 Na 0.52858 0.00883 0.87330 0.00000 Uiso 1.00 Na5 Na 0.87894 0.51723 0.01037 0.00000 Uiso 1.00 Na6 Na 0.01868 0.86939 0.51908 0.00000 Uiso 1.00 V7 V 0.47236 0.18852 0.97105 0.00000 Uiso 1.00 V8 V 0.97698 0.46631 0.18950 0.00000 Uiso 1.00 V9 V 0.19651 0.96905 0.46572 0.00000 Uiso 1.00 V10 V 0.53520 0.79996 0.02266 0.00000 Uiso 1.00 V11 V 0.03038 0.52217 0.80427 0.00000 Uiso 1.00 V12 V 0.81103 0.01949 0.52811 0.00000 Uiso 1.00 H13 H 0.70546 0.37610 0.89264 0.00000 Uiso 1.00 H14 H 0.90601 0.32557 0.68260 0.00000 Uiso 1.00 H15 H 0.36335 0.14507 0.14891 0.00000 Uiso 1.00 H16 H 0.68661 0.15424 0.73018 0.00000 Uiso 1.00 H17 H 0.89836 0.69288 0.38340 0.00000 Uiso 1.00 H18 H 0.68776 0.89693 0.33117 0.00000 Uiso 1.00 H19 H 0.15567 0.35784 0.14519 0.00000 Uiso 1.00 H20 H 0.73372 0.67836 0.16040 0.00000 Uiso 1.00 H21 H 0.39045 0.88603 0.69430 0.00000 Uiso 1.00 H22 H 0.34081 0.67457 0.89815 0.00000 Uiso 1.00 H23 H 0.15421 0.14847 0.35728 0.00000 Uiso 1.00 H24 H 0.16742 0.72307 0.67855 0.00000 Uiso 1.00 H25 H 0.30209 0.61230 0.10126 0.00000 Uiso 1.00 H26 H 0.10154 0.66297 0.31123 0.00000 Uiso 1.00 H27 H 0.64437 0.84372 0.84506 0.00000 Uiso 1.00 H28 H 0.32108 0.83417 0.26359 0.00000 Uiso 1.00 H29 H 0.10933 0.29568 0.61024 0.00000 Uiso 1.00 H30 H 0.31980 0.09155 0.66253 0.00000 Uiso 1.00 H31 H 0.85182 0.63064 0.84852 0.00000 Uiso 1.00 H32 H 0.27384 0.31005 0.83337 0.00000 Uiso 1.00 H33 H 0.61716 0.10251 0.29947 0.00000 Uiso 1.00 H34 H 0.66682 0.31385 0.09555 0.00000 Uiso 1.00 H35 H 0.85316 0.83995 0.63636 0.00000 Uiso 1.00 H36 H 0.84020 0.26541 0.31522 0.00000 Uiso 1.00 C37 C 0.73255 0.33551 0.83842 0.00000 Uiso 1.00 C38 C 0.60798 0.24058 0.87264 0.00000 Uiso 1.00 C39 C 0.84432 0.30784 0.72054 0.00000 Uiso 1.00 C40 C 0.81078 0.35762 0.79005 0.00000 Uiso 1.00 C41 C 0.68914 0.26202 0.81736 0.00000 Uiso 1.00 C42 C 0.29654 0.28925 0.04784 0.00000 Uiso 1.00 C43 C 0.30116 0.17584 0.17761 0.00000 Uiso 1.00 C44 C 0.26164 0.25381 0.13661 0.00000 Uiso 1.00 C45 C 0.84030 0.18795 0.62227 0.00000 Uiso 1.00 C46 C 0.72171 0.21156 0.74712 0.00000 Uiso 1.00 C47 C 0.79911 0.23536 0.69848 0.00000 Uiso 1.00 C48 C 0.85445 0.43666 0.81430 0.00000 Uiso 1.00 C49 C 0.84384 0.72127 0.34233 0.00000 Uiso 1.00 C50 C 0.87699 0.59773 0.24565 0.00000 Uiso 1.00 C51 C 0.72557 0.83484 0.31389 0.00000 Uiso 1.00 C52 C 0.79607 0.80031 0.36386 0.00000 Uiso 1.00 C53 C 0.82203 0.67878 0.26878 0.00000 Uiso 1.00 C54 C 0.05703 0.29057 0.28951 0.00000 Uiso 1.00 C55 C 0.18470 0.29476 0.17562 0.00000 Uiso 1.00 C56 C 0.14502 0.25532 0.25336 0.00000 Uiso 1.00 C57 C 0.62570 0.83169 0.19342 0.00000 Uiso 1.00 C58 C 0.75104 0.71257 0.21801 0.00000 Uiso 1.00 C59 C 0.70251 0.79012 0.24166 0.00000 Uiso 1.00 C60 C 0.82200 0.84426 0.44187 0.00000 Uiso 1.00 C61 C 0.34984 0.83158 0.72234 0.00000 Uiso 1.00 C62 C 0.25248 0.86711 0.59841 0.00000 Uiso 1.00 C63 C 0.32261 0.71302 0.83603 0.00000 Uiso 1.00 C64 C 0.37235 0.78312 0.80147 0.00000 Uiso 1.00 C65 C 0.27578 0.81067 0.67941 0.00000 Uiso 1.00 C66 C 0.29667 0.04771 0.29123 0.00000 Uiso 1.00 C67 C 0.18426 0.17746 0.29449 0.00000 Uiso 1.00 C68 C 0.26119 0.13680 0.25529 0.00000 Uiso 1.00 C69 C 0.20108 0.61555 0.83383 0.00000 Uiso 1.00 C70 C 0.22527 0.74003 0.71310 0.00000 Uiso 1.00 C71 C 0.24959 0.69119 0.79118 0.00000 Uiso 1.00 C72 C 0.45045 0.80917 0.84579 0.00000 Uiso 1.00 C73 C 0.27501 0.65289 0.15542 0.00000 Uiso 1.00 C74 C 0.39965 0.74776 0.12113 0.00000 Uiso 1.00 C75 C 0.16323 0.68070 0.27323 0.00000 Uiso 1.00 C76 C 0.19671 0.63085 0.20372 0.00000 Uiso 1.00 C77 C 0.31848 0.72638 0.17648 0.00000 Uiso 1.00 C78 C 0.71096 0.69923 0.94586 0.00000 Uiso 1.00 C79 C 0.70651 0.81276 0.81629 0.00000 Uiso 1.00 C80 C 0.74598 0.73473 0.85716 0.00000 Uiso 1.00 C81 C 0.16718 0.80060 0.37143 0.00000 Uiso 1.00 C82 C 0.28591 0.77691 0.24672 0.00000 Uiso 1.00 C83 C 0.20851 0.75312 0.29522 0.00000 Uiso 1.00 C84 C 0.15304 0.55189 0.17941 0.00000 Uiso 1.00 C85 C 0.16378 0.26727 0.65137 0.00000 Uiso 1.00 C86 C 0.13063 0.39082 0.74799 0.00000 Uiso 1.00 C87 C 0.28205 0.15363 0.67988 0.00000 Uiso 1.00 C88 C 0.21155 0.18823 0.62984 0.00000 Uiso 1.00 C89 C 0.18559 0.30977 0.72493 0.00000 Uiso 1.00 C90 C 0.95035 0.69779 0.70400 0.00000 Uiso 1.00 C91 C 0.82272 0.69372 0.81809 0.00000 Uiso 1.00 C92 C 0.86241 0.73317 0.74028 0.00000 Uiso 1.00 C93 C 0.38179 0.15665 0.80035 0.00000 Uiso 1.00 C94 C 0.25658 0.27590 0.77576 0.00000 Uiso 1.00 C95 C 0.30505 0.19829 0.75204 0.00000 Uiso 1.00 C96 C 0.18568 0.14429 0.55184 0.00000 Uiso 1.00 C97 C 0.65778 0.15690 0.27143 0.00000 Uiso 1.00 C98 C 0.75514 0.12136 0.39542 0.00000 Uiso 1.00 C99 C 0.68502 0.27540 0.15768 0.00000 Uiso 1.00 C100 C 0.63528 0.20529 0.19223 0.00000 Uiso 1.00 C101 C 0.73184 0.17780 0.31436 0.00000 Uiso 1.00 C102 C 0.71082 0.94077 0.70254 0.00000 Uiso 1.00 C103 C 0.82317 0.81095 0.69921 0.00000 Uiso 1.00 C104 C 0.74635 0.85181 0.73855 0.00000 Uiso 1.00 C105 C 0.80662 0.37294 0.15980 0.00000 Uiso 1.00 C106 C 0.78235 0.24845 0.28060 0.00000 Uiso 1.00 C107 C 0.75803 0.29722 0.20253 0.00000 Uiso 1.00 C108 C 0.55718 0.17931 0.14791 0.00000 Uiso 1.00 O109 O 0.25772 0.34368 0.99841 0.00000 Uiso 1.00 O110 O 0.59292 0.15874 0.89543 0.00000 Uiso 1.00 O111 O 0.37353 0.25061 0.02126 0.00000 Uiso 1.00 O112 O 0.55339 0.29935 0.90194 0.00000 Uiso 1.00 O113 O 0.45003 0.08531 0.00126 0.00000 Uiso 1.00 O114 O 0.79725 0.12886 0.58838 0.00000 Uiso 1.00 O115 O 0.91448 0.20575 0.59110 0.00000 Uiso 1.00 O116 O 0.93625 0.44586 0.78433 0.00000 Uiso 1.00 O117 O 0.81429 0.49116 0.86028 0.00000 Uiso 1.00 O118 O 0.00805 0.25012 0.34213 0.00000 Uiso 1.00 O119 O 0.89603 0.58443 0.16326 0.00000 Uiso 1.00 O120 O 0.03060 0.36974 0.25369 0.00000 Uiso 1.00 O121 O 0.90927 0.54184 0.30293 0.00000 Uiso 1.00 O122 O 0.00734 0.44375 0.08738 0.00000 Uiso 1.00 O123 O 0.59173 0.78791 0.13495 0.00000 Uiso 1.00 O124 O 0.59445 0.90634 0.20984 0.00000 Uiso 1.00 O125 O 0.79101 0.92597 0.45117 0.00000 Uiso 1.00 O126 O 0.87022 0.80404 0.49589 0.00000 Uiso 1.00 O127 O 0.34890 0.99785 0.25223 0.00000 Uiso 1.00 O128 O 0.17001 0.88777 0.58386 0.00000 Uiso 1.00 O129 O 0.26020 0.02184 0.36964 0.00000 Uiso 1.00 O130 O 0.30970 0.89953 0.54393 0.00000 Uiso 1.00 O131 O 0.09355 0.99915 0.44300 0.00000 Uiso 1.00 O132 O 0.14063 0.58220 0.79191 0.00000 Uiso 1.00 O133 O 0.21884 0.58495 0.90885 0.00000 Uiso 1.00 O134 O 0.46061 0.77798 0.92772 0.00000 Uiso 1.00 O135 O 0.50334 0.85811 0.80646 0.00000 Uiso 1.00 O136 O 0.74978 0.64467 0.99530 0.00000 Uiso 1.00 O137 O 0.41478 0.82959 0.09841 0.00000 Uiso 1.00 O138 O 0.63390 0.73781 0.97244 0.00000 Uiso 1.00 O139 O 0.45412 0.68892 0.09183 0.00000 Uiso 1.00 O140 O 0.55753 0.90310 0.99244 0.00000 Uiso 1.00 O141 O 0.21038 0.85940 0.40559 0.00000 Uiso 1.00 O142 O 0.09288 0.78309 0.40220 0.00000 Uiso 1.00 O143 O 0.07123 0.54267 0.20951 0.00000 Uiso 1.00 O144 O 0.19307 0.49738 0.13342 0.00000 Uiso 1.00 O145 O 0.99909 0.73806 0.65117 0.00000 Uiso 1.00 O146 O 0.11158 0.40425 0.83045 0.00000 Uiso 1.00 O147 O 0.97683 0.61868 0.73995 0.00000 Uiso 1.00 O148 O 0.09836 0.44664 0.69071 0.00000 Uiso 1.00 O149 O 0.00022 0.54480 0.90633 0.00000 Uiso 1.00 O150 O 0.41604 0.20051 0.85862 0.00000 Uiso 1.00 O151 O 0.41271 0.08184 0.78427 0.00000 Uiso 1.00 O152 O 0.21661 0.06251 0.54260 0.00000 Uiso 1.00 O153 O 0.13740 0.18451 0.49781 0.00000 Uiso 1.00 O154 O 0.65858 0.99076 0.74147 0.00000 Uiso 1.00 O155 O 0.83748 0.10063 0.41004 0.00000 Uiso 1.00 O156 O 0.74724 0.96658 0.62406 0.00000 Uiso 1.00 O157 O 0.69786 0.08895 0.44977 0.00000 Uiso 1.00 O158 O 0.91401 0.98919 0.55091 0.00000 Uiso 1.00 O159 O 0.86670 0.40661 0.20180 0.00000 Uiso 1.00 O160 O 0.78909 0.40315 0.08465 0.00000 Uiso 1.00 O161 O 0.54702 0.21043 0.06598 0.00000 Uiso 1.00 O162 O 0.50428 0.13030 0.18731 0.00000 Uiso 1.00 Cu163 Cu 0.60664 0.63784 0.08958 0.00000 Uiso 1.00 Cu164 Cu 0.40161 0.35473 0.92338 0.00000 Uiso 1.00 Cu165 Cu 0.92560 0.38729 0.35209 0.00000 Uiso 1.00 Cu166 Cu 0.07410 0.60182 0.63753 0.00000 Uiso 1.00 Cu167 Cu 0.64604 0.07005 0.60713 0.00000 Uiso 1.00 Cu168 Cu 0.36079 0.91679 0.39246 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 O110 2.129 . S V7 O111 1.859 1_556 S V7 O113 1.640 1_556 S V7 O150 1.938 . S V7 O161 1.943 1_556 S V8 O119 2.111 . S V8 O120 1.849 1_655 S V8 O122 1.639 1_655 S V8 O143 1.948 1_655 S V8 O159 1.943 . S V9 O128 2.118 . S V9 O129 1.850 1_565 S V9 O131 1.638 . S V9 O141 1.943 . S V9 O152 1.950 1_565 S V10 O123 1.937 . S V10 O134 1.942 1_554 S V10 O137 2.128 . S V10 O138 1.858 1_554 S V10 O140 1.639 1_554 S V11 O116 1.946 1_455 S V11 O132 1.945 . S V11 O146 2.111 . S V11 O147 1.849 1_455 S V11 O149 1.638 . S V11 Cu166 2.768 . S V12 O114 1.940 . S V12 O125 1.951 1_545 S V12 O155 2.116 . S V12 O156 1.850 1_545 S V12 O158 1.639 1_545 S H13 C37 1.103 . S H14 C39 1.102 . S H15 C43 1.098 . S H16 C46 1.102 . S H17 C49 1.103 . S H18 C51 1.102 . S H19 C55 1.097 . S H20 C58 1.102 . S H21 C61 1.103 . S H22 C63 1.103 . S H23 C67 1.099 . S H24 C70 1.101 . S H25 C73 1.103 . S H26 C75 1.103 . S H27 C79 1.099 . S H28 C82 1.101 . S H29 C85 1.103 . S H30 C87 1.102 . S H31 C91 1.097 . S H32 C94 1.101 . S H33 C97 1.102 . S H34 C99 1.103 . S H35 C103 1.099 . S H36 C106 1.102 . S C37 C40 1.398 . S C37 C41 1.396 . D C38 C41 1.481 . S C38 O110 1.287 . S C38 O112 1.255 . D C39 C40 1.390 . D C39 C47 1.403 . S C40 C48 1.485 . S C41 C46 1.400 . S C42 C44 1.485 . S C42 O109 1.209 1_554 D C42 O111 1.317 . S C43 C44 1.397 . D C43 C68 1.394 . S C44 C55 1.396 . S C45 C47 1.485 . S C45 O114 1.296 . S C45 O115 1.228 . D C46 C47 1.396 . D C48 O116 1.303 . S C48 O117 1.223 . D C49 C52 1.399 . S C49 C53 1.396 . D C50 C53 1.481 . S C50 O119 1.290 . S C50 O121 1.255 . D C51 C52 1.390 . D C51 C59 1.403 . S C52 C60 1.485 . S C53 C58 1.400 . S C54 C56 1.484 . S C54 O118 1.212 . D C54 O120 1.316 . S C55 C56 1.396 . D C56 C67 1.395 . S C57 C59 1.482 . S C57 O123 1.297 . S C57 O124 1.227 . D C58 C59 1.394 . D C60 O125 1.302 . S C60 O126 1.223 . D C61 C64 1.399 . S C61 C65 1.395 . D C62 C65 1.480 . S C62 O128 1.290 . S C62 O130 1.255 . D C63 C64 1.391 . D C63 C71 1.402 . S C64 C72 1.484 . S C65 C70 1.400 . S C66 C68 1.484 . S C66 O127 1.210 1_545 D C66 O129 1.318 . S C67 C68 1.396 . D C69 C71 1.483 . S C69 O132 1.296 . S C69 O133 1.228 . D C70 C71 1.395 . D C72 O134 1.304 . S C72 O135 1.222 . D C73 C76 1.398 . S C73 C77 1.397 . D C74 C77 1.482 . S C74 O137 1.287 . S C74 O139 1.254 . D C75 C76 1.390 . D C75 C83 1.403 . S C76 C84 1.485 . S C77 C82 1.401 . S C78 C80 1.485 . S C78 O136 1.211 . D C78 O138 1.318 . S C79 C80 1.396 . D C79 C104 1.394 . S C80 C91 1.395 . S C81 C83 1.487 . S C81 O141 1.296 . S C81 O142 1.227 . D C82 C83 1.395 . D C84 O143 1.304 . S C84 O144 1.222 . D C85 C88 1.399 . S C85 C89 1.396 . D C86 C89 1.480 . S C86 O146 1.291 . S C86 O148 1.254 . D C87 C88 1.391 . D C87 C95 1.402 . S C88 C96 1.485 . S C89 C94 1.401 . S C90 C92 1.485 . S C90 O145 1.210 . D C90 O147 1.317 . S C91 C92 1.396 . D C92 C103 1.393 . S C93 C95 1.483 . S C93 O150 1.297 . S C93 O151 1.226 . D C94 C95 1.395 . D C96 O152 1.302 . S C96 O153 1.224 . D C97 C100 1.399 . S C97 C101 1.395 . D C98 C101 1.481 . S C98 O155 1.289 . S C98 O157 1.254 . D C99 C100 1.391 . D C99 C107 1.402 . S C100 C108 1.484 . S C101 C106 1.400 . S C102 C104 1.483 . S C102 O154 1.211 . D C102 O156 1.319 . S C103 C104 1.397 . D C105 C107 1.485 . S C105 O159 1.294 . S C105 O160 1.227 . D C106 C107 1.395 . D C108 O161 1.303 . S C108 O162 1.223 . D O109 C42 1.209 1_556 D O111 V7 1.859 1_554 S O113 V7 1.640 1_554 S O116 V11 1.946 1_655 S O120 V8 1.849 1_455 S O122 V8 1.639 1_455 S O125 V12 1.951 1_565 S O127 C66 1.210 1_565 D O129 V9 1.850 1_545 S O134 V10 1.942 1_556 S O138 V10 1.858 1_556 S O140 V10 1.639 1_556 S O143 V8 1.948 1_455 S O147 V11 1.849 1_655 S O147 Cu166 2.086 1_655 S O152 V9 1.950 1_545 S O156 V12 1.850 1_565 S O158 V12 1.639 1_565 S O161 V7 1.943 1_554 S Cu166 O147 2.086 1_455 S