data_AXUBOL_BDC_waterOH_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 17.6903 _cell_length_b 17.7277 _cell_length_c 17.8930 _cell_angle_alpha 110.0925 _cell_angle_beta 109.9988 _cell_angle_gamma 109.3701 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 Ni1 Ni 0.57016 0.68542 0.67983 0.00000 Uiso 1.00 Ni2 Ni 0.04564 0.93138 0.38485 0.00000 Uiso 1.00 Ni3 Ni 0.04401 0.39125 0.92052 0.00000 Uiso 1.00 Ni4 Ni 0.49720 0.14610 0.14277 0.00000 Uiso 1.00 Ni5 Ni 0.92887 0.03058 0.37687 0.00000 Uiso 1.00 Ni6 Ni 0.13803 0.49120 0.13395 0.00000 Uiso 1.00 Ni7 Ni 0.69104 0.58571 0.67767 0.00000 Uiso 1.00 Ni8 Ni 0.39310 0.04434 0.92955 0.00000 Uiso 1.00 Ni9 Ni 0.92117 0.38145 0.02728 0.00000 Uiso 1.00 Ni10 Ni 0.68281 0.68805 0.56697 0.00000 Uiso 1.00 Ni11 Ni 0.14806 0.14720 0.49264 0.00000 Uiso 1.00 Ni12 Ni 0.38433 0.92808 0.02762 0.00000 Uiso 1.00 H13 H 0.34396 0.49352 0.63617 0.00000 Uiso 1.00 H14 H 0.20597 0.34660 0.58759 0.00000 Uiso 1.00 H15 H 0.14556 0.89107 0.22793 0.00000 Uiso 1.00 H16 H 0.90580 0.75412 0.44364 0.00000 Uiso 1.00 H17 H 0.81484 0.66542 0.49666 0.00000 Uiso 1.00 H18 H 0.19087 0.58099 0.88006 0.00000 Uiso 1.00 H19 H 0.28669 0.72868 0.88998 0.00000 Uiso 1.00 H20 H 0.40094 0.18616 0.30545 0.00000 Uiso 1.00 H21 H 0.73808 0.31183 0.17816 0.00000 Uiso 1.00 H22 H 0.87950 0.40595 0.17678 0.00000 Uiso 1.00 H23 H 0.77165 0.90828 0.11736 0.00000 Uiso 1.00 H24 H 0.89299 0.17892 0.57232 0.00000 Uiso 1.00 H25 H 0.89376 0.27409 0.71383 0.00000 Uiso 1.00 H26 H 0.30824 0.39715 0.17400 0.00000 Uiso 1.00 H27 H 0.19114 0.73499 0.32745 0.00000 Uiso 1.00 H28 H 0.18686 0.87504 0.42025 0.00000 Uiso 1.00 H29 H 0.84390 0.68552 0.94065 0.00000 Uiso 1.00 H30 H 0.63560 0.34385 0.48292 0.00000 Uiso 1.00 H31 H 0.59143 0.20516 0.33946 0.00000 Uiso 1.00 H32 H 0.23017 0.14138 0.87992 0.00000 Uiso 1.00 H33 H 0.46173 0.91283 0.76443 0.00000 Uiso 1.00 H34 H 0.51046 0.82017 0.66997 0.00000 Uiso 1.00 H35 H 0.89282 0.22231 0.13222 0.00000 Uiso 1.00 H36 H 0.76064 0.46554 0.89693 0.00000 Uiso 1.00 H37 H 0.67891 0.52480 0.80947 0.00000 Uiso 1.00 H38 H 0.95213 0.85169 0.69398 0.00000 Uiso 1.00 H39 H 0.48107 0.60816 0.32364 0.00000 Uiso 1.00 H40 H 0.33458 0.55503 0.18177 0.00000 Uiso 1.00 H41 H 0.18901 0.31783 0.40019 0.00000 Uiso 1.00 H42 H 0.33973 0.18537 0.72702 0.00000 Uiso 1.00 H43 H 0.42923 0.18374 0.86902 0.00000 Uiso 1.00 H44 H 0.12380 0.77596 0.91442 0.00000 Uiso 1.00 H45 H 0.58145 0.88872 0.16824 0.00000 Uiso 1.00 H46 H 0.72646 0.88772 0.25423 0.00000 Uiso 1.00 H47 H 0.89230 0.13477 0.21564 0.00000 Uiso 1.00 H48 H 0.73359 0.87782 0.41477 0.00000 Uiso 1.00 H49 H 0.64554 0.78458 0.46585 0.00000 Uiso 1.00 H50 H 0.94855 0.68683 0.82308 0.00000 Uiso 1.00 H51 H 0.49213 0.34558 0.61216 0.00000 Uiso 1.00 H52 H 0.34895 0.20086 0.56100 0.00000 Uiso 1.00 H53 H 0.18900 0.40540 0.31649 0.00000 Uiso 1.00 H54 H 0.29851 0.73776 0.17254 0.00000 Uiso 1.00 H55 H 0.38899 0.88283 0.17476 0.00000 Uiso 1.00 H56 H 0.12680 0.94002 0.78504 0.00000 Uiso 1.00 H57 H 0.57650 0.19022 0.88325 0.00000 Uiso 1.00 H58 H 0.72021 0.29048 0.88992 0.00000 Uiso 1.00 H59 H 0.68469 0.82355 0.94405 0.00000 Uiso 1.00 H60 H 0.34747 0.65439 0.48160 0.00000 Uiso 1.00 H61 H 0.20440 0.59976 0.33557 0.00000 Uiso 1.00 H62 H 0.14227 0.22704 0.87701 0.00000 Uiso 1.00 H63 H 0.89072 0.43586 0.73396 0.00000 Uiso 1.00 H64 H 0.80349 0.49300 0.64797 0.00000 Uiso 1.00 H65 H 0.92989 0.76916 0.11382 0.00000 Uiso 1.00 H66 H 0.16364 0.88777 0.58731 0.00000 Uiso 1.00 H67 H 0.25558 0.89403 0.73368 0.00000 Uiso 1.00 H68 H 0.39546 0.31170 0.17698 0.00000 Uiso 1.00 H69 H 0.74168 0.18814 0.32197 0.00000 Uiso 1.00 H70 H 0.88307 0.18047 0.40373 0.00000 Uiso 1.00 H71 H 0.89182 0.58798 0.15824 0.00000 Uiso 1.00 H72 H 0.89476 0.73349 0.25083 0.00000 Uiso 1.00 H73 H 0.31910 0.18992 0.39519 0.00000 Uiso 1.00 H74 H 0.19361 0.33332 0.73132 0.00000 Uiso 1.00 H75 H 0.18688 0.42635 0.86791 0.00000 Uiso 1.00 H76 H 0.61430 0.48731 0.33238 0.00000 Uiso 1.00 H77 H 0.56616 0.34319 0.19114 0.00000 Uiso 1.00 H78 H 0.22531 0.88798 0.13624 0.00000 Uiso 1.00 H79 H 0.42854 0.73458 0.87784 0.00000 Uiso 1.00 H80 H 0.47805 0.64630 0.78109 0.00000 Uiso 1.00 H81 H 0.57322 0.58194 0.57176 0.00000 Uiso 1.00 H82 H 0.03836 0.03582 0.49417 0.00000 Uiso 1.00 H83 H 0.02789 0.48674 0.02311 0.00000 Uiso 1.00 H84 H 0.49981 0.03748 0.03505 0.00000 Uiso 1.00 C85 C 0.34740 0.43012 0.62090 0.00000 Uiso 1.00 C86 C 0.26991 0.34721 0.59210 0.00000 Uiso 1.00 C87 C 0.20176 0.95555 0.24493 0.00000 Uiso 1.00 C88 C 0.84943 0.76300 0.44912 0.00000 Uiso 1.00 C89 C 0.79876 0.71409 0.47890 0.00000 Uiso 1.00 C90 C 0.23513 0.64628 0.94627 0.00000 Uiso 1.00 C91 C 0.28783 0.72946 0.95217 0.00000 Uiso 1.00 C92 C 0.34498 0.12168 0.28914 0.00000 Uiso 1.00 C93 C 0.73272 0.30541 0.11362 0.00000 Uiso 1.00 C94 C 0.81113 0.35726 0.11202 0.00000 Uiso 1.00 C95 C 0.78698 0.85903 0.07829 0.00000 Uiso 1.00 C96 C 0.95883 0.23228 0.63686 0.00000 Uiso 1.00 C97 C 0.96006 0.28516 0.71675 0.00000 Uiso 1.00 C98 C 0.29229 0.34200 0.10945 0.00000 Uiso 1.00 C99 C 0.12479 0.73270 0.31024 0.00000 Uiso 1.00 C100 C 0.12194 0.81112 0.36049 0.00000 Uiso 1.00 C101 C 0.82769 0.73389 0.97966 0.00000 Uiso 1.00 C102 C 0.62118 0.34560 0.41962 0.00000 Uiso 1.00 C103 C 0.59515 0.26815 0.33905 0.00000 Uiso 1.00 C104 C 0.24740 0.19805 0.94405 0.00000 Uiso 1.00 C105 C 0.46414 0.85371 0.76873 0.00000 Uiso 1.00 C106 C 0.49197 0.80218 0.71682 0.00000 Uiso 1.00 C107 C 0.95766 0.24385 0.19225 0.00000 Uiso 1.00 C108 C 0.77163 0.47116 0.84223 0.00000 Uiso 1.00 C109 C 0.72653 0.50502 0.79323 0.00000 Uiso 1.00 C110 C 0.98981 0.83429 0.74118 0.00000 Uiso 1.00 C111 C 0.42129 0.60737 0.32856 0.00000 Uiso 1.00 C112 C 0.33891 0.57679 0.24937 0.00000 Uiso 1.00 C113 C 0.12396 0.29753 0.34210 0.00000 Uiso 1.00 C114 C 0.31985 0.11993 0.72605 0.00000 Uiso 1.00 C115 C 0.36892 0.11836 0.80552 0.00000 Uiso 1.00 C116 C 0.08530 0.79132 0.86514 0.00000 Uiso 1.00 C117 C 0.64735 0.95408 0.22029 0.00000 Uiso 1.00 C118 C 0.72889 0.95424 0.26825 0.00000 Uiso 1.00 C119 C 0.95729 0.19480 0.23848 0.00000 Uiso 1.00 C120 C 0.75312 0.83127 0.43226 0.00000 Uiso 1.00 C121 C 0.70488 0.77977 0.46175 0.00000 Uiso 1.00 C122 C 0.98788 0.74179 0.81433 0.00000 Uiso 1.00 C123 C 0.42946 0.34730 0.60646 0.00000 Uiso 1.00 C124 C 0.34914 0.26679 0.57745 0.00000 Uiso 1.00 C125 C 0.12399 0.34657 0.29539 0.00000 Uiso 1.00 C126 C 0.29438 0.73416 0.10917 0.00000 Uiso 1.00 C127 C 0.34439 0.81463 0.10973 0.00000 Uiso 1.00 C128 C 0.08697 0.88332 0.79171 0.00000 Uiso 1.00 C129 C 0.64200 0.23837 0.94905 0.00000 Uiso 1.00 C130 C 0.72313 0.29307 0.95307 0.00000 Uiso 1.00 C131 C 0.73880 0.81201 0.98167 0.00000 Uiso 1.00 C132 C 0.34679 0.63312 0.41657 0.00000 Uiso 1.00 C133 C 0.26688 0.60181 0.33446 0.00000 Uiso 1.00 C134 C 0.19854 0.24588 0.94232 0.00000 Uiso 1.00 C135 C 0.84372 0.45432 0.75159 0.00000 Uiso 1.00 C136 C 0.79546 0.48779 0.70460 0.00000 Uiso 1.00 C137 C 0.87582 0.78071 0.07635 0.00000 Uiso 1.00 C138 C 0.22162 0.95429 0.64852 0.00000 Uiso 1.00 C139 C 0.27315 0.95841 0.73077 0.00000 Uiso 1.00 C140 C 0.34090 0.29438 0.11126 0.00000 Uiso 1.00 C141 C 0.73657 0.12087 0.30615 0.00000 Uiso 1.00 C142 C 0.81541 0.11590 0.35091 0.00000 Uiso 1.00 C143 C 0.95785 0.65128 0.21509 0.00000 Uiso 1.00 C144 C 0.96021 0.73260 0.26700 0.00000 Uiso 1.00 C145 C 0.29986 0.12364 0.33953 0.00000 Uiso 1.00 C146 C 0.12629 0.31882 0.72515 0.00000 Uiso 1.00 C147 C 0.12180 0.36938 0.80184 0.00000 Uiso 1.00 C148 C 0.60868 0.42567 0.33530 0.00000 Uiso 1.00 C149 C 0.58157 0.34516 0.25701 0.00000 Uiso 1.00 C150 C 0.24663 0.95389 0.19420 0.00000 Uiso 1.00 C151 C 0.44525 0.75413 0.83168 0.00000 Uiso 1.00 C152 C 0.47375 0.70568 0.77810 0.00000 Uiso 1.00 C153 C 0.50970 0.51673 0.64852 0.00000 Uiso 1.00 C154 C 0.42758 0.42945 0.62652 0.00000 Uiso 1.00 C155 C 0.88822 0.88856 0.40665 0.00000 Uiso 1.00 C156 C 0.82806 0.82470 0.42823 0.00000 Uiso 1.00 C157 C 0.17329 0.56038 0.01971 0.00000 Uiso 1.00 C158 C 0.23770 0.64916 0.02582 0.00000 Uiso 1.00 C159 C 0.56196 0.17861 0.02679 0.00000 Uiso 1.00 C160 C 0.64777 0.24412 0.03054 0.00000 Uiso 1.00 C161 C 0.04616 0.18717 0.56100 0.00000 Uiso 1.00 C162 C 0.04345 0.24817 0.64214 0.00000 Uiso 1.00 C163 C 0.04214 0.56624 0.17455 0.00000 Uiso 1.00 C164 C 0.04162 0.65241 0.23619 0.00000 Uiso 1.00 C165 C 0.64792 0.50622 0.50111 0.00000 Uiso 1.00 C166 C 0.62730 0.42566 0.41789 0.00000 Uiso 1.00 C167 C 0.41637 0.88907 0.89096 0.00000 Uiso 1.00 C168 C 0.44143 0.82983 0.82752 0.00000 Uiso 1.00 C169 C 0.88433 0.41150 0.87860 0.00000 Uiso 1.00 C170 C 0.83217 0.44628 0.82204 0.00000 Uiso 1.00 C171 C 0.51002 0.66200 0.49826 0.00000 Uiso 1.00 C172 C 0.42501 0.63488 0.41338 0.00000 Uiso 1.00 C173 C 0.18449 0.03361 0.56052 0.00000 Uiso 1.00 C174 C 0.24453 0.03661 0.64672 0.00000 Uiso 1.00 C175 C 0.56525 0.04274 0.18240 0.00000 Uiso 1.00 C176 C 0.65164 0.03869 0.23862 0.00000 Uiso 1.00 C177 C 0.18089 0.04327 0.37333 0.00000 Uiso 1.00 C178 C 0.22864 0.04053 0.31774 0.00000 Uiso 1.00 C179 C 0.36912 0.03403 0.16109 0.00000 Uiso 1.00 C180 C 0.31840 0.03674 0.21661 0.00000 Uiso 1.00 C181 C 0.90939 0.89667 0.23077 0.00000 Uiso 1.00 C182 C 0.85590 0.84378 0.12548 0.00000 Uiso 1.00 C183 C 0.17200 0.37536 0.02707 0.00000 Uiso 1.00 C184 C 0.22156 0.31822 0.02492 0.00000 Uiso 1.00 C185 C 0.71015 0.70388 0.82690 0.00000 Uiso 1.00 C186 C 0.75990 0.75025 0.93253 0.00000 Uiso 1.00 C187 C 0.37677 0.17449 0.03290 0.00000 Uiso 1.00 C188 C 0.31880 0.22270 0.02832 0.00000 Uiso 1.00 C189 C 0.03612 0.37484 0.16879 0.00000 Uiso 1.00 C190 C 0.04077 0.32048 0.22092 0.00000 Uiso 1.00 C191 C 0.83608 0.70296 0.68899 0.00000 Uiso 1.00 C192 C 0.94054 0.76222 0.75117 0.00000 Uiso 1.00 C193 C 0.03788 0.16910 0.36473 0.00000 Uiso 1.00 C194 C 0.04055 0.22210 0.31434 0.00000 Uiso 1.00 C195 C 0.24297 0.91059 0.90144 0.00000 Uiso 1.00 C196 C 0.13446 0.86051 0.85223 0.00000 Uiso 1.00 N197 N 0.26904 0.26527 0.56829 0.00000 Uiso 1.00 N198 N 0.72867 0.72361 0.48792 0.00000 Uiso 1.00 N199 N 0.34097 0.81363 0.03234 0.00000 Uiso 1.00 N200 N 0.80756 0.35101 0.03304 0.00000 Uiso 1.00 N201 N 0.03996 0.35159 0.79969 0.00000 Uiso 1.00 N202 N 0.04105 0.81257 0.33835 0.00000 Uiso 1.00 N203 N 0.57309 0.26519 0.25638 0.00000 Uiso 1.00 N204 N 0.49755 0.72905 0.72133 0.00000 Uiso 1.00 N205 N 0.73812 0.51482 0.72515 0.00000 Uiso 1.00 N206 N 0.26086 0.57227 0.25035 0.00000 Uiso 1.00 N207 N 0.34579 0.03931 0.80954 0.00000 Uiso 1.00 N208 N 0.81318 0.03377 0.33204 0.00000 Uiso 1.00 O209 O 0.65453 0.81792 0.73924 0.00000 Uiso 1.00 O210 O 0.48283 0.56456 0.62048 0.00000 Uiso 1.00 O211 O 0.15358 0.97638 0.38631 0.00000 Uiso 1.00 O212 O 0.93565 0.86267 0.37826 0.00000 Uiso 1.00 H213 H 0.66875 0.81595 0.68663 0.00000 Uiso 1.00 H214 H 0.71314 0.82708 0.78449 0.00000 Uiso 1.00 O215 O 0.98320 0.26661 0.88839 0.00000 Uiso 1.00 H216 H 0.93441 0.23133 0.82343 0.00000 Uiso 1.00 H217 H 0.93541 0.26812 0.92038 0.00000 Uiso 1.00 O218 O 0.09786 0.50832 0.94232 0.00000 Uiso 1.00 O219 O 0.44898 0.10464 0.20433 0.00000 Uiso 1.00 O220 O 0.56126 0.20879 0.10071 0.00000 Uiso 1.00 O221 O 0.86778 0.92319 0.26902 0.00000 Uiso 1.00 O222 O 0.97222 0.13759 0.48334 0.00000 Uiso 1.00 O223 O 0.17170 0.40684 0.10119 0.00000 Uiso 1.00 O224 O 0.11868 0.58822 0.17809 0.00000 Uiso 1.00 O225 O 0.75680 0.68502 0.79178 0.00000 Uiso 1.00 O226 O 0.62932 0.49097 0.55774 0.00000 Uiso 1.00 O227 O 0.39296 0.15295 0.96779 0.00000 Uiso 1.00 O228 O 0.38265 0.93053 0.85972 0.00000 Uiso 1.00 O229 O 0.95602 0.33743 0.10203 0.00000 Uiso 1.00 O230 O 0.87297 0.42048 0.94579 0.00000 Uiso 1.00 O231 O 0.79879 0.73923 0.64832 0.00000 Uiso 1.00 O232 O 0.57044 0.64714 0.48146 0.00000 Uiso 1.00 O233 O 0.10598 0.20896 0.44614 0.00000 Uiso 1.00 O234 O 0.21253 0.10679 0.55705 0.00000 Uiso 1.00 O235 O 0.27429 0.86072 0.91782 0.00000 Uiso 1.00 O236 O 0.48900 0.96969 0.14103 0.00000 Uiso 1.00 O237 O 0.96460 0.09133 0.32357 0.00000 Uiso 1.00 O238 O 0.88434 0.96189 0.42400 0.00000 Uiso 1.00 O239 O 0.79561 0.62066 0.66921 0.00000 Uiso 1.00 O240 O 0.58846 0.52587 0.68635 0.00000 Uiso 1.00 O241 O 0.10897 0.45200 0.20738 0.00000 Uiso 1.00 O242 O 0.20340 0.55663 0.09141 0.00000 Uiso 1.00 O243 O 0.27625 0.98680 0.90463 0.00000 Uiso 1.00 O244 O 0.50913 0.10300 0.95009 0.00000 Uiso 1.00 O245 O 0.63182 0.69732 0.79060 0.00000 Uiso 1.00 O246 O 0.51635 0.69401 0.57502 0.00000 Uiso 1.00 O247 O 0.15233 0.39128 0.96154 0.00000 Uiso 1.00 O248 O 0.92360 0.37480 0.84633 0.00000 Uiso 1.00 O249 O 0.98792 0.90378 0.26860 0.00000 Uiso 1.00 O250 O 0.10937 0.95661 0.50138 0.00000 Uiso 1.00 O251 O 0.40829 0.17379 0.10702 0.00000 Uiso 1.00 O252 O 0.58936 0.12136 0.19010 0.00000 Uiso 1.00 O253 O 0.86194 0.26160 0.92996 0.00000 Uiso 1.00 H254 H 0.82797 0.26190 0.87492 0.00000 Uiso 1.00 O255 O 0.96571 0.49269 0.13118 0.00000 Uiso 1.00 O256 O 0.18008 0.11796 0.40921 0.00000 Uiso 1.00 O257 O 0.12376 0.19087 0.58210 0.00000 Uiso 1.00 O258 O 0.70071 0.80048 0.61167 0.00000 Uiso 1.00 O259 O 0.67741 0.58455 0.50423 0.00000 Uiso 1.00 O260 O 0.32420 0.95937 0.08488 0.00000 Uiso 1.00 O261 O 0.43650 0.88466 0.96321 0.00000 Uiso 1.00 O262 O 0.63655 0.64456 0.62555 0.00000 Uiso 1.00 O263 O 0.04078 0.03726 0.43718 0.00000 Uiso 1.00 O264 O 0.03011 0.42797 0.02325 0.00000 Uiso 1.00 O265 O 0.44049 0.03806 0.03456 0.00000 Uiso 1.00 H266 H 0.76254 0.85284 0.65040 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 Ni1 N204 1.928 . S Ni1 O210 1.796 . S Ni1 O245 1.801 . S Ni1 O246 1.875 . S Ni1 O209 1.936 . S Ni1 O262 1.926 . S Ni2 N202 1.942 . S Ni2 O211 1.796 . S Ni2 O250 1.799 . S Ni2 O212 1.859 1_455 S Ni2 O249 1.768 1_455 S Ni2 O263 1.834 1_565 S Ni3 N201 1.998 . S Ni3 O218 1.801 . S Ni3 O247 1.802 . S Ni3 O215 1.870 1_455 S Ni3 O248 1.942 1_455 S Ni3 O264 1.859 1_556 S Ni4 O219 1.807 . S Ni4 N203 1.923 . S Ni4 O220 1.846 . S Ni4 O251 1.779 . S Ni4 O252 1.831 . S Ni4 O265 1.809 . S Ni5 O237 1.771 . S Ni5 N208 1.955 . S Ni5 O222 1.835 . S Ni5 O221 1.789 1_545 S Ni5 O238 1.827 1_545 S Ni5 O263 1.842 1_655 S Ni6 O241 1.824 . S Ni6 N206 1.975 . S Ni6 O223 1.778 . S Ni6 O224 1.828 . S Ni6 O242 1.892 . S Ni6 O264 1.815 . S Ni7 O225 1.780 . S Ni7 N205 1.984 . S Ni7 O226 1.823 . S Ni7 O239 1.823 . S Ni7 O240 1.863 . S Ni7 O262 1.900 . S Ni8 N207 1.977 . S Ni8 O244 1.799 . S Ni8 O227 1.810 . S Ni8 O228 1.878 1_545 S Ni8 O243 1.781 1_545 S Ni8 O265 1.837 1_556 S Ni9 N200 1.950 . S Ni9 O229 1.803 . S Ni9 O255 1.848 . S Ni9 O230 1.888 1_554 S Ni9 O253 1.838 1_554 S Ni9 O264 1.866 1_655 S Ni10 O262 1.757 . S Ni10 O231 1.722 . S Ni10 N198 2.029 . S Ni10 O232 1.738 . S Ni10 O258 1.739 . S Ni10 O259 1.741 . S Ni11 N197 1.973 . S Ni11 O257 1.785 . S Ni11 O233 1.786 . S Ni11 O234 1.831 . S Ni11 O256 1.749 . S Ni11 O263 1.821 . S Ni12 N199 1.960 . S Ni12 O260 1.799 . S Ni12 O236 1.894 . S Ni12 O235 1.818 1_554 S Ni12 O261 1.834 1_554 S Ni12 O265 1.808 1_565 S H13 C85 1.090 . S H14 C86 1.102 . S H15 C87 1.090 . S H16 C88 1.091 . S H17 C89 1.103 . S H18 C90 1.086 . S H19 C91 1.101 . S H20 C92 1.093 . S H21 C93 1.088 . S H22 C94 1.101 . S H23 C95 1.092 . S H24 C96 1.088 . S H25 C97 1.102 . S H26 C98 1.090 . S H27 C99 1.089 . S H28 C100 1.100 . S H29 C101 1.093 . S H30 C102 1.087 . S H31 C103 1.099 . S H32 C104 1.088 . S H33 C105 1.090 . S H34 C106 1.102 . S H35 C107 1.096 . S H36 C108 1.091 . S H37 C109 1.100 . S H38 C110 1.088 . S H39 C111 1.087 . S H40 C112 1.102 . S H41 C113 1.088 . S H42 C114 1.087 . S H43 C115 1.104 . S H44 C116 1.092 . S H45 C117 1.090 . S H46 C118 1.101 . S H47 C119 1.091 . S H48 C120 1.091 . S H49 C121 1.105 . S H50 C122 1.090 . S H51 C123 1.090 . S H52 C124 1.101 . S H53 C125 1.091 . S H54 C126 1.089 . S H55 C127 1.100 . S H56 C128 1.091 . S H57 C129 1.085 . S H58 C130 1.098 . S H59 C131 1.093 . S H60 C132 1.087 . S H61 C133 1.101 . S H62 C134 1.088 . S H63 C135 1.090 . S H64 C136 1.100 . S H65 C137 1.092 . S H66 C138 1.088 . S H67 C139 1.104 . S H68 C140 1.090 . S H69 C141 1.091 . S H70 C142 1.100 . S H71 C143 1.092 . S H72 C144 1.100 . S H73 C145 1.090 . S H74 C146 1.088 . S H75 C147 1.105 . S H76 C148 1.085 . S H77 C149 1.100 . S H78 C150 1.091 . S H79 C151 1.089 . S H80 C152 1.098 . S H81 O262 1.057 . S H82 O263 1.044 . S H83 O264 1.056 . S H84 O265 1.050 . S C85 C86 1.402 . S C85 C154 1.392 . D C86 N197 1.359 . D C87 C150 1.395 . D C87 C178 1.395 1_565 S C88 C156 1.392 . D C88 C89 1.403 . S C89 N198 1.360 . D C90 C91 1.403 . D C90 C158 1.391 1_556 S C91 N199 1.358 1_556 S C92 C180 1.394 . D C92 C145 1.393 . S C93 C160 1.388 . D C93 C94 1.403 . S C94 N200 1.357 . D C95 C182 1.394 . S C95 C131 1.393 1_554 D C96 C97 1.402 . D C96 C162 1.391 1_655 S C97 N201 1.359 1_655 S C98 C184 1.396 . D C98 C140 1.391 . S C99 C164 1.389 . D C99 C100 1.401 . S C100 N202 1.360 . D C101 C186 1.393 . D C101 C137 1.394 1_556 S C102 C103 1.394 . S C102 C166 1.399 . D C103 N203 1.372 . D C104 C134 1.398 . D C104 C188 1.392 1_556 S C105 C106 1.403 . S C105 C168 1.389 . D C106 N204 1.359 . D C107 C119 1.391 . D C107 C190 1.397 1_655 S C108 C109 1.402 . S C108 C170 1.393 . D C109 N205 1.360 . D C110 C192 1.396 . S C110 C128 1.390 1_655 D C111 C112 1.400 . S C111 C172 1.395 . D C112 N206 1.363 . D C113 C125 1.398 . S C113 C194 1.395 . D C114 C174 1.390 . D C114 C115 1.405 . S C115 N207 1.359 . D C116 C196 1.392 . D C116 C122 1.394 1_455 S C117 C118 1.402 . D C117 C176 1.390 1_565 S C118 N208 1.360 1_565 S C119 C194 1.398 1_655 S C120 C156 1.392 . S C120 C121 1.401 . D C121 N198 1.361 . S C122 C192 1.394 . D C122 C116 1.394 1_655 S C123 C124 1.402 . D C123 C154 1.390 . S C124 N197 1.360 . S C125 C190 1.393 . D C126 C158 1.390 . D C126 C127 1.402 . S C127 N199 1.359 . D C128 C196 1.395 . S C128 C110 1.390 1_455 D C129 C130 1.401 . D C129 C160 1.391 1_556 S C130 N200 1.358 1_556 S C131 C186 1.395 . S C131 C95 1.393 1_556 D C132 C133 1.401 . D C132 C172 1.395 . S C133 N206 1.365 . S C134 C184 1.391 1_556 S C135 C136 1.406 . D C135 C170 1.390 . S C136 N205 1.360 . S C137 C182 1.395 . D C137 C101 1.394 1_554 S C138 C139 1.402 . D C138 C174 1.394 1_565 S C139 N207 1.358 1_565 S C140 C188 1.396 . D C141 C176 1.392 . D C141 C142 1.400 . S C142 N208 1.360 . D C143 C144 1.399 . D C143 C164 1.390 1_655 S C144 N202 1.359 1_655 S C145 C178 1.396 . D C146 C162 1.392 . D C146 C147 1.403 . S C147 N201 1.359 . D C148 C149 1.394 . D C148 C166 1.400 . S C149 N203 1.371 . S C150 C180 1.393 1_565 S C151 C152 1.401 . D C151 C168 1.391 . S C152 N204 1.359 . S C153 O210 1.262 . S C153 C154 1.536 . S C153 O240 1.247 . D C155 O212 1.249 . S C155 O238 1.260 . D C155 C156 1.532 . S C157 C158 1.548 . S C157 O242 1.244 . D C157 O218 1.261 1_554 S C158 C90 1.391 1_554 S C159 C160 1.538 . S C159 O220 1.251 . D C159 O244 1.258 1_554 S C160 C129 1.391 1_554 S C161 O257 1.265 . D C161 C162 1.511 . S C161 O222 1.253 1_455 S C162 C96 1.391 1_455 S C163 O224 1.250 . D C163 C164 1.552 . S C163 O255 1.244 1_455 S C164 C143 1.390 1_455 S C165 C166 1.487 . S C165 O259 1.284 . S C165 O226 1.251 . D C167 C168 1.556 . S C167 O228 1.246 . S C167 O261 1.256 . D C169 C170 1.557 . S C169 O248 1.247 . S C169 O230 1.251 . D C171 C172 1.502 . S C171 O232 1.286 . S C171 O246 1.240 . D C173 O234 1.258 . D C173 C174 1.515 . S C173 O250 1.261 1_545 S C174 C138 1.394 1_545 S C175 O252 1.256 . D C175 C176 1.557 . S C175 O236 1.243 1_545 S C176 C117 1.390 1_545 S C177 C178 1.508 . S C177 O256 1.265 . D C177 O211 1.257 1_545 S C178 C87 1.395 1_545 S C179 O219 1.255 . D C179 C180 1.549 . S C179 O260 1.251 1_545 S C180 C150 1.393 1_545 S C181 C182 1.517 . S C181 O249 1.259 . D C181 O221 1.259 . S C183 C184 1.543 . S C183 O223 1.253 . D C183 O247 1.260 1_554 S C184 C134 1.391 1_554 S C185 O245 1.257 . D C185 O225 1.257 . S C185 C186 1.529 . S C187 C188 1.537 . S C187 O251 1.257 . D C187 O227 1.257 1_554 S C188 C104 1.392 1_554 S C189 O241 1.258 . D C189 C190 1.557 . S C189 O229 1.245 1_455 S C190 C107 1.397 1_455 S C191 O231 1.285 . D C191 O239 1.243 . S C191 C192 1.503 . S C193 C194 1.510 . S C193 O233 1.265 . D C193 O237 1.260 1_455 S C194 C119 1.398 1_455 S C195 C196 1.557 . S C195 O243 1.254 . S C195 O235 1.252 . D N199 C91 1.358 1_554 S N200 C130 1.358 1_554 S N201 C97 1.359 1_455 S N202 C144 1.359 1_455 S N207 C139 1.358 1_545 S N208 C118 1.360 1_545 S O209 H213 1.047 . S O209 H214 0.990 . S O211 C177 1.257 1_565 S O212 Ni2 1.859 1_655 S O215 H216 0.971 . S O215 H217 1.174 . S O215 Ni3 1.870 1_655 S O218 C157 1.261 1_556 S O221 Ni5 1.789 1_565 S O222 C161 1.253 1_655 S O227 C187 1.257 1_556 S O228 Ni8 1.878 1_565 S O229 C189 1.245 1_655 S O230 Ni9 1.888 1_556 S O235 Ni12 1.818 1_556 S O236 C175 1.243 1_565 S O237 C193 1.260 1_655 S O238 Ni5 1.827 1_565 S O243 Ni8 1.781 1_565 S O244 C159 1.258 1_556 S O247 C183 1.260 1_556 S O248 Ni3 1.942 1_655 S O249 Ni2 1.768 1_655 S O250 C173 1.261 1_565 S O253 H254 0.965 . S O253 Ni9 1.838 1_556 S O255 C163 1.244 1_655 S O258 H266 0.951 . S O260 C179 1.251 1_565 S O261 Ni12 1.834 1_556 S O263 Ni5 1.842 1_455 S O263 Ni2 1.834 1_545 S O264 Ni9 1.866 1_455 S O264 Ni3 1.859 1_554 S O265 Ni12 1.808 1_545 S O265 Ni8 1.837 1_554 S