data_AXUBOL_BDC_modul_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 17.7598 _cell_length_b 17.7199 _cell_length_c 17.8579 _cell_angle_alpha 109.4103 _cell_angle_beta 110.6728 _cell_angle_gamma 109.3637 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 0.57780 0.68322 0.67994 0.00000 Uiso 1.00 Ni2 Ni 0.04412 0.92362 0.38308 0.00000 Uiso 1.00 Ni3 Ni 0.03647 0.37916 0.91588 0.00000 Uiso 1.00 Ni4 Ni 0.49872 0.14011 0.14227 0.00000 Uiso 1.00 Ni5 Ni 0.93071 0.02836 0.37856 0.00000 Uiso 1.00 Ni6 Ni 0.14181 0.48857 0.13657 0.00000 Uiso 1.00 Ni7 Ni 0.68787 0.57592 0.67361 0.00000 Uiso 1.00 Ni8 Ni 0.39610 0.03994 0.93000 0.00000 Uiso 1.00 Ni9 Ni 0.92389 0.37681 0.02003 0.00000 Uiso 1.00 Ni10 Ni 0.68532 0.68811 0.57188 0.00000 Uiso 1.00 Ni11 Ni 0.14846 0.14087 0.49094 0.00000 Uiso 1.00 Ni12 Ni 0.38699 0.92288 0.02788 0.00000 Uiso 1.00 H13 H 0.34062 0.48629 0.63231 0.00000 Uiso 1.00 H14 H 0.20446 0.33959 0.58641 0.00000 Uiso 1.00 H15 H 0.14324 0.88645 0.22363 0.00000 Uiso 1.00 H16 H 0.90008 0.74513 0.44247 0.00000 Uiso 1.00 H17 H 0.81121 0.66193 0.49949 0.00000 Uiso 1.00 H18 H 0.19546 0.57550 0.88146 0.00000 Uiso 1.00 H19 H 0.29025 0.72293 0.89071 0.00000 Uiso 1.00 H20 H 0.40139 0.17948 0.30360 0.00000 Uiso 1.00 H21 H 0.74214 0.31768 0.17809 0.00000 Uiso 1.00 H22 H 0.88288 0.40233 0.17211 0.00000 Uiso 1.00 H23 H 0.77636 0.91597 0.11411 0.00000 Uiso 1.00 H24 H 0.89485 0.15453 0.57904 0.00000 Uiso 1.00 H25 H 0.89332 0.24712 0.71985 0.00000 Uiso 1.00 H26 H 0.31571 0.39310 0.18135 0.00000 Uiso 1.00 H27 H 0.18977 0.72903 0.32231 0.00000 Uiso 1.00 H28 H 0.18568 0.86828 0.41340 0.00000 Uiso 1.00 H29 H 0.84260 0.68636 0.94217 0.00000 Uiso 1.00 H30 H 0.63901 0.34029 0.48433 0.00000 Uiso 1.00 H31 H 0.59187 0.20089 0.34108 0.00000 Uiso 1.00 H32 H 0.23346 0.14335 0.88271 0.00000 Uiso 1.00 H33 H 0.46645 0.90938 0.76492 0.00000 Uiso 1.00 H34 H 0.51837 0.81979 0.67361 0.00000 Uiso 1.00 H35 H 0.89176 0.22308 0.13289 0.00000 Uiso 1.00 H36 H 0.74804 0.44734 0.88904 0.00000 Uiso 1.00 H37 H 0.66423 0.50570 0.79920 0.00000 Uiso 1.00 H38 H 0.95379 0.84256 0.68933 0.00000 Uiso 1.00 H39 H 0.48395 0.60899 0.32738 0.00000 Uiso 1.00 H40 H 0.33586 0.55455 0.18441 0.00000 Uiso 1.00 H41 H 0.18892 0.31175 0.39838 0.00000 Uiso 1.00 H42 H 0.34075 0.17863 0.72444 0.00000 Uiso 1.00 H43 H 0.43179 0.17789 0.86818 0.00000 Uiso 1.00 H44 H 0.12858 0.76827 0.91282 0.00000 Uiso 1.00 H45 H 0.58314 0.88550 0.17051 0.00000 Uiso 1.00 H46 H 0.72885 0.88524 0.25875 0.00000 Uiso 1.00 H47 H 0.89082 0.13574 0.21751 0.00000 Uiso 1.00 H48 H 0.75192 0.89414 0.43837 0.00000 Uiso 1.00 H49 H 0.66455 0.80529 0.49205 0.00000 Uiso 1.00 H50 H 0.95330 0.68140 0.82402 0.00000 Uiso 1.00 H51 H 0.49049 0.34048 0.61061 0.00000 Uiso 1.00 H52 H 0.34888 0.19612 0.56166 0.00000 Uiso 1.00 H53 H 0.18947 0.39906 0.31334 0.00000 Uiso 1.00 H54 H 0.29974 0.73196 0.17287 0.00000 Uiso 1.00 H55 H 0.38896 0.87668 0.17433 0.00000 Uiso 1.00 H56 H 0.12852 0.92847 0.77764 0.00000 Uiso 1.00 H57 H 0.58099 0.17118 0.87979 0.00000 Uiso 1.00 H58 H 0.72469 0.26096 0.88083 0.00000 Uiso 1.00 H59 H 0.68948 0.83066 0.94008 0.00000 Uiso 1.00 H60 H 0.35044 0.64818 0.48482 0.00000 Uiso 1.00 H61 H 0.20616 0.59461 0.33816 0.00000 Uiso 1.00 H62 H 0.14583 0.22891 0.88369 0.00000 Uiso 1.00 H63 H 0.88913 0.43397 0.73745 0.00000 Uiso 1.00 H64 H 0.79981 0.48950 0.64837 0.00000 Uiso 1.00 H65 H 0.92884 0.77112 0.11571 0.00000 Uiso 1.00 H66 H 0.16762 0.88185 0.58655 0.00000 Uiso 1.00 H67 H 0.26103 0.88882 0.73439 0.00000 Uiso 1.00 H68 H 0.40277 0.30764 0.18045 0.00000 Uiso 1.00 H69 H 0.74115 0.18389 0.32648 0.00000 Uiso 1.00 H70 H 0.88338 0.17704 0.40979 0.00000 Uiso 1.00 H71 H 0.88999 0.57940 0.15813 0.00000 Uiso 1.00 H72 H 0.89286 0.72380 0.25054 0.00000 Uiso 1.00 H73 H 0.32013 0.18339 0.39275 0.00000 Uiso 1.00 H74 H 0.19333 0.33350 0.73126 0.00000 Uiso 1.00 H75 H 0.18381 0.42318 0.86672 0.00000 Uiso 1.00 H76 H 0.61514 0.48205 0.33065 0.00000 Uiso 1.00 H77 H 0.56524 0.33748 0.18984 0.00000 Uiso 1.00 H78 H 0.22281 0.88322 0.13275 0.00000 Uiso 1.00 H79 H 0.44148 0.73533 0.88452 0.00000 Uiso 1.00 H80 H 0.48899 0.64721 0.78751 0.00000 Uiso 1.00 H81 H 0.57286 0.57243 0.56353 0.00000 Uiso 1.00 H82 H 0.04119 0.03040 0.49344 0.00000 Uiso 1.00 H83 H 0.03516 0.48630 0.02336 0.00000 Uiso 1.00 H84 H 0.50326 0.03364 0.03602 0.00000 Uiso 1.00 C85 C 0.34476 0.42342 0.61784 0.00000 Uiso 1.00 C86 C 0.26839 0.34073 0.59065 0.00000 Uiso 1.00 C87 C 0.20005 0.95071 0.24130 0.00000 Uiso 1.00 C88 C 0.84907 0.76042 0.45359 0.00000 Uiso 1.00 C89 C 0.79927 0.71443 0.48593 0.00000 Uiso 1.00 C90 C 0.23877 0.64071 0.94731 0.00000 Uiso 1.00 C91 C 0.29084 0.72378 0.95281 0.00000 Uiso 1.00 C92 C 0.34486 0.11534 0.28663 0.00000 Uiso 1.00 C93 C 0.73650 0.30381 0.11168 0.00000 Uiso 1.00 C94 C 0.81471 0.35059 0.10757 0.00000 Uiso 1.00 C95 C 0.78987 0.86484 0.07594 0.00000 Uiso 1.00 C96 C 0.95975 0.21339 0.64135 0.00000 Uiso 1.00 C97 C 0.95945 0.26545 0.72013 0.00000 Uiso 1.00 C98 C 0.29872 0.33920 0.11599 0.00000 Uiso 1.00 C99 C 0.12310 0.72578 0.30569 0.00000 Uiso 1.00 C100 C 0.12028 0.80386 0.35534 0.00000 Uiso 1.00 C101 C 0.82730 0.73579 0.98006 0.00000 Uiso 1.00 C102 C 0.62390 0.34204 0.42063 0.00000 Uiso 1.00 C103 C 0.59626 0.26393 0.33990 0.00000 Uiso 1.00 C104 C 0.25157 0.19864 0.94787 0.00000 Uiso 1.00 C105 C 0.47162 0.85202 0.77152 0.00000 Uiso 1.00 C106 C 0.50081 0.80193 0.72104 0.00000 Uiso 1.00 C107 C 0.95684 0.24287 0.19199 0.00000 Uiso 1.00 C108 C 0.76071 0.45668 0.83640 0.00000 Uiso 1.00 C109 C 0.71481 0.48968 0.78640 0.00000 Uiso 1.00 C110 C 0.99227 0.82571 0.73745 0.00000 Uiso 1.00 C111 C 0.42368 0.60635 0.33183 0.00000 Uiso 1.00 C112 C 0.34040 0.57525 0.25214 0.00000 Uiso 1.00 C113 C 0.12376 0.29297 0.34067 0.00000 Uiso 1.00 C114 C 0.32195 0.11360 0.72431 0.00000 Uiso 1.00 C115 C 0.37184 0.11263 0.80469 0.00000 Uiso 1.00 C116 C 0.08940 0.78353 0.86310 0.00000 Uiso 1.00 C117 C 0.64886 0.95076 0.22329 0.00000 Uiso 1.00 C118 C 0.73069 0.95129 0.27217 0.00000 Uiso 1.00 C119 C 0.95623 0.19408 0.23907 0.00000 Uiso 1.00 C120 C 0.76622 0.84271 0.45060 0.00000 Uiso 1.00 C121 C 0.71840 0.79344 0.48204 0.00000 Uiso 1.00 C122 C 0.99195 0.73526 0.81373 0.00000 Uiso 1.00 C123 C 0.42783 0.34189 0.60491 0.00000 Uiso 1.00 C124 C 0.34841 0.26151 0.57709 0.00000 Uiso 1.00 C125 C 0.12408 0.34167 0.29331 0.00000 Uiso 1.00 C126 C 0.29607 0.72826 0.10952 0.00000 Uiso 1.00 C127 C 0.34552 0.80866 0.10966 0.00000 Uiso 1.00 C128 C 0.08943 0.87333 0.78647 0.00000 Uiso 1.00 C129 C 0.64642 0.22285 0.94537 0.00000 Uiso 1.00 C130 C 0.72729 0.27258 0.94648 0.00000 Uiso 1.00 C131 C 0.74155 0.81736 0.97895 0.00000 Uiso 1.00 C132 C 0.34926 0.62834 0.41973 0.00000 Uiso 1.00 C133 C 0.26868 0.59732 0.33726 0.00000 Uiso 1.00 C134 C 0.20285 0.24627 0.94849 0.00000 Uiso 1.00 C135 C 0.83926 0.44900 0.75170 0.00000 Uiso 1.00 C136 C 0.78999 0.48110 0.70324 0.00000 Uiso 1.00 C137 C 0.87541 0.78313 0.07677 0.00000 Uiso 1.00 C138 C 0.22521 0.94821 0.64761 0.00000 Uiso 1.00 C139 C 0.27751 0.95280 0.73070 0.00000 Uiso 1.00 C140 C 0.34724 0.29151 0.11536 0.00000 Uiso 1.00 C141 C 0.73681 0.11703 0.31042 0.00000 Uiso 1.00 C142 C 0.81613 0.11259 0.35589 0.00000 Uiso 1.00 C143 C 0.95612 0.64289 0.21355 0.00000 Uiso 1.00 C144 C 0.95835 0.72373 0.26522 0.00000 Uiso 1.00 C145 C 0.29985 0.11746 0.33677 0.00000 Uiso 1.00 C146 C 0.12606 0.31360 0.72590 0.00000 Uiso 1.00 C147 C 0.12019 0.36266 0.80163 0.00000 Uiso 1.00 C148 C 0.60999 0.42091 0.33475 0.00000 Uiso 1.00 C149 C 0.58168 0.33976 0.25639 0.00000 Uiso 1.00 C150 C 0.24485 0.94893 0.19088 0.00000 Uiso 1.00 C151 C 0.45684 0.75460 0.83751 0.00000 Uiso 1.00 C152 C 0.48504 0.70667 0.78411 0.00000 Uiso 1.00 C153 C 0.50597 0.50962 0.64524 0.00000 Uiso 1.00 C154 C 0.42478 0.42316 0.62334 0.00000 Uiso 1.00 C155 C 0.89099 0.88558 0.41048 0.00000 Uiso 1.00 C156 C 0.83353 0.82693 0.43746 0.00000 Uiso 1.00 C157 C 0.17850 0.55386 0.02142 0.00000 Uiso 1.00 C158 C 0.24068 0.64323 0.02670 0.00000 Uiso 1.00 C159 C 0.56577 0.17533 0.02775 0.00000 Uiso 1.00 C160 C 0.65169 0.23765 0.02914 0.00000 Uiso 1.00 C161 C 0.04822 0.18038 0.56319 0.00000 Uiso 1.00 C162 C 0.04447 0.23763 0.64489 0.00000 Uiso 1.00 C163 C 0.04166 0.55920 0.17169 0.00000 Uiso 1.00 C164 C 0.03996 0.64465 0.23288 0.00000 Uiso 1.00 C165 C 0.65520 0.50459 0.50276 0.00000 Uiso 1.00 C166 C 0.63023 0.42159 0.41792 0.00000 Uiso 1.00 C167 C 0.42337 0.88637 0.89370 0.00000 Uiso 1.00 C168 C 0.45064 0.82891 0.83167 0.00000 Uiso 1.00 C169 C 0.88535 0.41093 0.88167 0.00000 Uiso 1.00 C170 C 0.82541 0.43805 0.82013 0.00000 Uiso 1.00 C171 C 0.51255 0.65422 0.49998 0.00000 Uiso 1.00 C172 C 0.42684 0.63106 0.41591 0.00000 Uiso 1.00 C173 C 0.18632 0.02683 0.55825 0.00000 Uiso 1.00 C174 C 0.24710 0.03014 0.64517 0.00000 Uiso 1.00 C175 C 0.56615 0.03886 0.18407 0.00000 Uiso 1.00 C176 C 0.65260 0.03485 0.24178 0.00000 Uiso 1.00 C177 C 0.71702 0.81838 0.70045 0.00000 Uiso 1.00 C178 C 0.17993 0.03777 0.37001 0.00000 Uiso 1.00 C179 C 0.22760 0.03495 0.31452 0.00000 Uiso 1.00 H180 H 0.79042 0.87764 0.74969 0.00000 Uiso 1.00 C181 C 0.93833 0.26563 0.92506 0.00000 Uiso 1.00 H182 H 0.97285 0.24663 0.97624 0.00000 Uiso 1.00 C183 C 0.37051 0.02893 0.16008 0.00000 Uiso 1.00 C184 C 0.31782 0.03104 0.21383 0.00000 Uiso 1.00 C185 C 0.90752 0.89552 0.22982 0.00000 Uiso 1.00 C186 C 0.85594 0.84688 0.12447 0.00000 Uiso 1.00 C187 C 0.17340 0.36974 0.03352 0.00000 Uiso 1.00 C188 C 0.22660 0.31659 0.03240 0.00000 Uiso 1.00 C189 C 0.70428 0.69637 0.82618 0.00000 Uiso 1.00 C190 C 0.75972 0.75233 0.93146 0.00000 Uiso 1.00 C191 C 0.37966 0.17080 0.03366 0.00000 Uiso 1.00 C192 C 0.32394 0.22149 0.03136 0.00000 Uiso 1.00 C193 C 0.03842 0.37163 0.16654 0.00000 Uiso 1.00 C194 C 0.04063 0.31715 0.21925 0.00000 Uiso 1.00 C195 C 0.83869 0.70449 0.69600 0.00000 Uiso 1.00 C196 C 0.94378 0.75624 0.75080 0.00000 Uiso 1.00 C197 C 0.03768 0.16636 0.36493 0.00000 Uiso 1.00 C198 C 0.03975 0.21933 0.31396 0.00000 Uiso 1.00 C199 C 0.24653 0.90296 0.89878 0.00000 Uiso 1.00 C200 C 0.13781 0.85179 0.84878 0.00000 Uiso 1.00 N201 N 0.26848 0.25963 0.56798 0.00000 Uiso 1.00 N202 N 0.73549 0.73109 0.50199 0.00000 Uiso 1.00 N203 N 0.34302 0.80785 0.03247 0.00000 Uiso 1.00 N204 N 0.81147 0.33496 0.02642 0.00000 Uiso 1.00 N205 N 0.03854 0.33926 0.79996 0.00000 Uiso 1.00 N206 N 0.03925 0.80461 0.33482 0.00000 Uiso 1.00 N207 N 0.57363 0.26083 0.25715 0.00000 Uiso 1.00 N208 N 0.50887 0.73031 0.72723 0.00000 Uiso 1.00 N209 N 0.72971 0.50373 0.72125 0.00000 Uiso 1.00 N210 N 0.26282 0.56892 0.25381 0.00000 Uiso 1.00 N211 N 0.34958 0.03389 0.80935 0.00000 Uiso 1.00 N212 N 0.81453 0.03088 0.33649 0.00000 Uiso 1.00 O213 O 0.67544 0.79371 0.74051 0.00000 Uiso 1.00 O214 O 0.48462 0.56502 0.62751 0.00000 Uiso 1.00 O215 O 0.14893 0.96891 0.37947 0.00000 Uiso 1.00 O216 O 0.93604 0.85763 0.38037 0.00000 Uiso 1.00 O217 O 0.96147 0.25666 0.86345 0.00000 Uiso 1.00 O218 O 0.10545 0.49811 0.94286 0.00000 Uiso 1.00 O219 O 0.45046 0.09916 0.20534 0.00000 Uiso 1.00 O220 O 0.56548 0.20612 0.10132 0.00000 Uiso 1.00 O221 O 0.86764 0.92427 0.26821 0.00000 Uiso 1.00 O222 O 0.97416 0.13286 0.48496 0.00000 Uiso 1.00 O223 O 0.17142 0.39997 0.10681 0.00000 Uiso 1.00 O224 O 0.11859 0.58323 0.17600 0.00000 Uiso 1.00 O225 O 0.74436 0.66470 0.78967 0.00000 Uiso 1.00 O226 O 0.63799 0.48524 0.55971 0.00000 Uiso 1.00 O227 O 0.39152 0.14619 0.96623 0.00000 Uiso 1.00 O228 O 0.38995 0.92765 0.86136 0.00000 Uiso 1.00 O229 O 0.96232 0.32888 0.09158 0.00000 Uiso 1.00 O230 O 0.87963 0.42663 0.95274 0.00000 Uiso 1.00 O231 O 0.80161 0.74596 0.66617 0.00000 Uiso 1.00 O232 O 0.56753 0.63419 0.48002 0.00000 Uiso 1.00 O233 O 0.10746 0.20447 0.44511 0.00000 Uiso 1.00 O234 O 0.21384 0.09975 0.55449 0.00000 Uiso 1.00 O235 O 0.27899 0.85386 0.91574 0.00000 Uiso 1.00 O236 O 0.49027 0.96579 0.14290 0.00000 Uiso 1.00 O237 O 0.96305 0.09031 0.32502 0.00000 Uiso 1.00 O238 O 0.88723 0.95841 0.42418 0.00000 Uiso 1.00 O239 O 0.79716 0.62335 0.68161 0.00000 Uiso 1.00 O240 O 0.58337 0.51333 0.67486 0.00000 Uiso 1.00 O241 O 0.10867 0.45104 0.21000 0.00000 Uiso 1.00 O242 O 0.20982 0.55262 0.09527 0.00000 Uiso 1.00 O243 O 0.27845 0.97878 0.90107 0.00000 Uiso 1.00 O244 O 0.51162 0.10021 0.95086 0.00000 Uiso 1.00 O245 O 0.62161 0.67894 0.78592 0.00000 Uiso 1.00 O246 O 0.51493 0.68366 0.57570 0.00000 Uiso 1.00 O247 O 0.14389 0.37738 0.96317 0.00000 Uiso 1.00 O248 O 0.93012 0.38389 0.85135 0.00000 Uiso 1.00 O249 O 0.98211 0.89525 0.26668 0.00000 Uiso 1.00 O250 O 0.11161 0.94957 0.49921 0.00000 Uiso 1.00 O251 O 0.41167 0.17020 0.10820 0.00000 Uiso 1.00 O252 O 0.59155 0.11746 0.19158 0.00000 Uiso 1.00 O253 O 0.86315 0.26568 0.91387 0.00000 Uiso 1.00 O254 O 0.96698 0.48449 0.12878 0.00000 Uiso 1.00 O255 O 0.18164 0.11312 0.40784 0.00000 Uiso 1.00 O256 O 0.12557 0.18466 0.58217 0.00000 Uiso 1.00 O257 O 0.68101 0.79347 0.61541 0.00000 Uiso 1.00 O258 O 0.68897 0.58286 0.51069 0.00000 Uiso 1.00 O259 O 0.32634 0.95464 0.08407 0.00000 Uiso 1.00 O260 O 0.44177 0.88075 0.96553 0.00000 Uiso 1.00 O261 O 0.63245 0.63029 0.62577 0.00000 Uiso 1.00 O262 O 0.04062 0.03057 0.43475 0.00000 Uiso 1.00 O263 O 0.03415 0.42615 0.02295 0.00000 Uiso 1.00 O264 O 0.44361 0.03298 0.03484 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 O245 1.813 . S Ni1 N208 1.961 . S Ni1 O213 1.740 . S Ni1 O214 1.818 . S Ni1 O246 1.805 . S Ni1 O261 1.850 . S Ni2 N206 1.953 . S Ni2 O215 1.800 . S Ni2 O250 1.787 . S Ni2 O216 1.861 1_455 S Ni2 O249 1.763 1_455 S Ni2 O262 1.845 1_565 S Ni3 N205 1.971 . S Ni3 O218 1.836 . S Ni3 O247 1.809 . S Ni3 O217 1.793 1_455 S Ni3 O248 1.880 1_455 S Ni3 O263 1.836 1_556 S Ni4 O219 1.828 . S Ni4 N207 1.955 . S Ni4 O220 1.890 . S Ni4 O251 1.773 . S Ni4 O252 1.818 . S Ni4 O264 1.807 . S Ni5 O237 1.765 . S Ni5 N212 1.953 . S Ni5 O222 1.820 . S Ni5 O221 1.788 1_545 S Ni5 O238 1.810 1_545 S Ni5 O262 1.833 1_655 S Ni6 O241 1.837 . S Ni6 N210 1.960 . S Ni6 O223 1.793 . S Ni6 O224 1.832 . S Ni6 O242 1.889 . S Ni6 O263 1.834 . S Ni7 N209 1.954 . S Ni7 O225 1.759 . S Ni7 O226 1.765 . S Ni7 O239 1.771 . S Ni7 O240 1.832 . S Ni7 O261 1.791 . S Ni8 N211 1.966 . S Ni8 O244 1.798 . S Ni8 O227 1.816 . S Ni8 O228 1.901 1_545 S Ni8 O243 1.781 1_545 S Ni8 O264 1.827 1_556 S Ni9 N204 1.945 . S Ni9 O229 1.819 . S Ni9 O254 1.876 . S Ni9 O230 1.827 1_554 S Ni9 O253 1.817 1_554 S Ni9 O263 1.834 1_655 S Ni10 O231 1.773 . S Ni10 N202 1.974 . S Ni10 O232 1.786 . S Ni10 O257 1.808 . S Ni10 O258 1.858 . S Ni10 O261 1.874 . S Ni11 N201 1.974 . S Ni11 O256 1.805 . S Ni11 O233 1.791 . S Ni11 O234 1.830 . S Ni11 O255 1.765 . S Ni11 O262 1.831 . S Ni12 N203 1.968 . S Ni12 O259 1.809 . S Ni12 O236 1.881 . S Ni12 O235 1.814 1_554 S Ni12 O260 1.854 1_554 S Ni12 O264 1.812 1_565 S H13 C85 1.091 . S H14 C86 1.104 . S H15 C87 1.090 . S H16 C88 1.090 . S H17 C89 1.101 . S H18 C90 1.086 . S H19 C91 1.100 . S H20 C92 1.091 . S H21 C93 1.088 . S H22 C94 1.100 . S H23 C95 1.092 . S H24 C96 1.086 . S H25 C97 1.108 . S H26 C98 1.089 . S H27 C99 1.090 . S H28 C100 1.100 . S H29 C101 1.092 . S H30 C102 1.086 . S H31 C103 1.102 . S H32 C104 1.089 . S H33 C105 1.090 . S H34 C106 1.102 . S H35 C107 1.094 . S H36 C108 1.091 . S H37 C109 1.100 . S H38 C110 1.089 . S H39 C111 1.088 . S H40 C112 1.105 . S H41 C113 1.089 . S H42 C114 1.087 . S H43 C115 1.103 . S H44 C116 1.093 . S H45 C117 1.092 . S H46 C118 1.100 . S H47 C119 1.091 . S H48 C120 1.091 . S H49 C121 1.104 . S H50 C122 1.090 . S H51 C123 1.090 . S H52 C124 1.102 . S H53 C125 1.092 . S H54 C126 1.088 . S H55 C127 1.100 . S H56 C128 1.092 . S H57 C129 1.087 . S H58 C130 1.102 . S H59 C131 1.092 . S H60 C132 1.087 . S H61 C133 1.101 . S H62 C134 1.090 . S H63 C135 1.091 . S H64 C136 1.101 . S H65 C137 1.093 . S H66 C138 1.087 . S H67 C139 1.104 . S H68 C140 1.090 . S H69 C141 1.091 . S H70 C142 1.100 . S H71 C143 1.090 . S H72 C144 1.099 . S H73 C145 1.088 . S H74 C146 1.085 . S H75 C147 1.104 . S H76 C148 1.086 . S H77 C149 1.102 . S H78 C150 1.093 . S H79 C151 1.089 . S H80 C152 1.099 . S H81 O261 1.048 . S H82 O262 1.046 . S H83 O263 1.057 . S H84 O264 1.048 . S C85 C86 1.402 . S C85 C154 1.391 . D C86 N201 1.358 . D C87 C150 1.396 . D C87 C179 1.394 1_565 S C88 C156 1.390 . D C88 C89 1.405 . S C89 N202 1.359 . D C90 C91 1.403 . D C90 C158 1.391 1_556 S C91 N203 1.359 1_556 S C92 C184 1.395 . D C92 C145 1.395 . S C93 C160 1.389 . D C93 C94 1.404 . S C94 N204 1.358 . D C95 C186 1.394 . D C95 C131 1.395 1_554 S C96 C97 1.406 . D C96 C162 1.392 1_655 S C97 N205 1.358 1_655 S C98 C188 1.393 . D C98 C140 1.393 . S C99 C164 1.390 . D C99 C100 1.402 . S C100 N206 1.360 . D C101 C190 1.395 . S C101 C137 1.391 1_556 D C102 C103 1.400 . S C102 C166 1.395 . D C103 N207 1.364 . D C104 C134 1.395 . D C104 C192 1.393 1_556 S C105 C106 1.405 . S C105 C168 1.391 . D C106 N208 1.359 . D C107 C119 1.392 . D C107 C194 1.396 1_655 S C108 C109 1.398 . S C108 C170 1.392 . D C109 N209 1.361 . D C110 C196 1.397 . S C110 C128 1.390 1_655 D C111 C112 1.403 . S C111 C172 1.391 . D C112 N210 1.357 . D C113 C125 1.395 . S C113 C198 1.396 . D C114 C174 1.390 . D C114 C115 1.405 . S C115 N211 1.358 . D C116 C200 1.392 . D C116 C122 1.394 1_455 S C117 C118 1.401 . D C117 C176 1.388 1_565 S C118 N212 1.360 1_565 S C119 C198 1.397 1_655 S C120 C156 1.392 . S C120 C121 1.403 . D C121 N202 1.359 . S C122 C196 1.394 . D C122 C116 1.394 1_655 S C123 C124 1.403 . D C123 C154 1.391 . S C124 N201 1.358 . S C125 C194 1.393 . D C126 C158 1.391 . D C126 C127 1.403 . S C127 N203 1.358 . D C128 C200 1.395 . S C128 C110 1.390 1_455 D C129 C130 1.403 . D C129 C160 1.393 1_556 S C130 N204 1.358 1_556 S C131 C190 1.393 . D C131 C95 1.395 1_556 S C132 C133 1.404 . D C132 C172 1.389 . S C133 N210 1.357 . S C134 C188 1.393 1_556 S C135 C136 1.400 . D C135 C170 1.389 . S C136 N209 1.361 . S C137 C186 1.396 . S C137 C101 1.391 1_554 D C138 C139 1.403 . D C138 C174 1.393 1_565 S C139 N211 1.358 1_565 S C140 C192 1.395 . D C141 C176 1.391 . D C141 C142 1.399 . S C142 N212 1.360 . D C143 C144 1.401 . D C143 C164 1.392 1_655 S C144 N206 1.361 1_655 S C145 C179 1.397 . D C146 C162 1.392 . D C146 C147 1.405 . S C147 N205 1.356 . D C148 C149 1.402 . D C148 C166 1.394 . S C149 N207 1.363 . S C150 C184 1.394 1_565 S C151 C152 1.401 . D C151 C168 1.392 . S C152 N208 1.362 . S C153 C154 1.522 . S C153 O214 1.256 . S C153 O240 1.256 . D C155 O216 1.250 . S C155 O238 1.260 . D C155 C156 1.527 . S C157 C158 1.550 . S C157 O242 1.248 . D C157 O218 1.253 1_554 S C158 C90 1.391 1_554 S C159 C160 1.545 . S C159 O220 1.247 . D C159 O244 1.259 1_554 S C160 C129 1.393 1_554 S C161 O256 1.262 . D C161 C162 1.514 . S C161 O222 1.256 1_455 S C162 C96 1.392 1_455 S C163 O224 1.254 . D C163 C164 1.563 . S C163 O254 1.242 1_455 S C164 C143 1.392 1_455 S C165 C166 1.506 . S C165 O258 1.249 . S C165 O226 1.276 . D C167 C168 1.567 . S C167 O228 1.244 . S C167 O260 1.254 . D C169 C170 1.561 . S C169 O248 1.240 . S C169 O230 1.254 . D C171 C172 1.517 . S C171 O232 1.264 . S C171 O246 1.256 . D C173 O234 1.255 . D C173 C174 1.514 . S C173 O250 1.263 1_545 S C174 C138 1.393 1_545 S C175 O252 1.256 . D C175 C176 1.558 . S C175 O236 1.243 1_545 S C176 C117 1.388 1_545 S C177 O257 1.262 . S C177 O213 1.271 . D C177 H180 1.116 . S C178 C179 1.513 . S C178 O255 1.265 . D C178 O215 1.256 1_545 S C179 C87 1.394 1_545 S C181 O217 1.285 . S C181 O253 1.279 . D C181 H182 1.127 . S C183 O219 1.252 . D C183 C184 1.559 . S C183 O259 1.252 1_545 S C184 C150 1.394 1_545 S C185 C186 1.518 . S C185 O249 1.257 . S C185 O221 1.257 . D C187 C188 1.540 . S C187 O223 1.257 . D C187 O247 1.252 1_554 S C188 C134 1.393 1_554 S C189 O245 1.255 . D C189 O225 1.263 . S C189 C190 1.515 . S C191 C192 1.541 . S C191 O251 1.255 . D C191 O227 1.255 1_554 S C192 C104 1.393 1_554 S C193 O241 1.251 . D C193 C194 1.556 . S C193 O229 1.250 1_455 S C194 C107 1.396 1_455 S C195 O231 1.261 . D C195 O239 1.263 . S C195 C196 1.504 . S C197 C198 1.510 . S C197 O233 1.262 . D C197 O237 1.261 1_455 S C198 C119 1.397 1_455 S C199 C200 1.559 . S C199 O243 1.253 . S C199 O235 1.251 . D N203 C91 1.359 1_554 S N204 C130 1.358 1_554 S N205 C97 1.358 1_455 S N206 C144 1.361 1_455 S N211 C139 1.358 1_545 S N212 C118 1.360 1_545 S O215 C178 1.256 1_565 S O216 Ni2 1.861 1_655 S O217 Ni3 1.793 1_655 S O218 C157 1.253 1_556 S O221 Ni5 1.788 1_565 S O222 C161 1.256 1_655 S O227 C191 1.255 1_556 S O228 Ni8 1.901 1_565 S O229 C193 1.250 1_655 S O230 Ni9 1.827 1_556 S O235 Ni12 1.814 1_556 S O236 C175 1.243 1_565 S O237 C197 1.261 1_655 S O238 Ni5 1.810 1_565 S O243 Ni8 1.781 1_565 S O244 C159 1.259 1_556 S O247 C187 1.252 1_556 S O248 Ni3 1.880 1_655 S O249 Ni2 1.763 1_655 S O250 C173 1.263 1_565 S O253 Ni9 1.817 1_556 S O254 C163 1.242 1_655 S O259 C183 1.252 1_565 S O260 Ni12 1.854 1_556 S O262 Ni5 1.833 1_455 S O262 Ni2 1.845 1_545 S O263 Ni9 1.834 1_455 S O263 Ni3 1.836 1_554 S O264 Ni12 1.812 1_545 S O264 Ni8 1.827 1_554 S