data_AXUBOL_IN_waterOH_relaxed_nowater _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 17.7479 _cell_length_b 17.7551 _cell_length_c 17.7290 _cell_angle_alpha 109.3164 _cell_angle_beta 110.2617 _cell_angle_gamma 109.5860 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 0.57703 0.68615 0.68184 0.00000 Uiso 1.00 Ni2 Ni 0.04091 0.92061 0.38287 0.00000 Uiso 1.00 Ni3 Ni 0.03987 0.38257 0.92345 0.00000 Uiso 1.00 Ni4 Ni 0.49624 0.13885 0.14265 0.00000 Uiso 1.00 Ni5 Ni 0.92741 0.02626 0.37939 0.00000 Uiso 1.00 Ni6 Ni 0.14153 0.48821 0.13861 0.00000 Uiso 1.00 Ni7 Ni 0.68455 0.56919 0.67585 0.00000 Uiso 1.00 Ni8 Ni 0.39175 0.03822 0.93056 0.00000 Uiso 1.00 Ni9 Ni 0.92797 0.37748 0.02620 0.00000 Uiso 1.00 Ni10 Ni 0.68057 0.68076 0.57396 0.00000 Uiso 1.00 Ni11 Ni 0.13951 0.13643 0.48699 0.00000 Uiso 1.00 Ni12 Ni 0.38472 0.92158 0.02913 0.00000 Uiso 1.00 H13 H 0.69169 0.94844 0.83864 0.00000 Uiso 1.00 H14 H 0.14359 0.88596 0.22726 0.00000 Uiso 1.00 H15 H 0.89633 0.74131 0.44267 0.00000 Uiso 1.00 H16 H 0.80630 0.65659 0.49877 0.00000 Uiso 1.00 H17 H 0.92508 0.11282 0.77181 0.00000 Uiso 1.00 H18 H 0.19091 0.57586 0.88045 0.00000 Uiso 1.00 H19 H 0.28820 0.72288 0.89035 0.00000 Uiso 1.00 H20 H 0.39890 0.17854 0.30343 0.00000 Uiso 1.00 H21 H 0.73807 0.31652 0.18036 0.00000 Uiso 1.00 H22 H 0.88092 0.40134 0.17666 0.00000 Uiso 1.00 H23 H 0.77409 0.91373 0.11387 0.00000 Uiso 1.00 H24 H 0.89060 0.15105 0.58184 0.00000 Uiso 1.00 H25 H 0.88990 0.24197 0.72393 0.00000 Uiso 1.00 H26 H 0.31621 0.39553 0.18175 0.00000 Uiso 1.00 H27 H 0.18965 0.72858 0.32566 0.00000 Uiso 1.00 H28 H 0.18422 0.86779 0.41444 0.00000 Uiso 1.00 H29 H 0.83337 0.67944 0.93844 0.00000 Uiso 1.00 H30 H 0.63546 0.33469 0.48490 0.00000 Uiso 1.00 H31 H 0.58881 0.19662 0.34057 0.00000 Uiso 1.00 H32 H 0.22593 0.13730 0.88401 0.00000 Uiso 1.00 H33 H 0.45888 0.90629 0.76324 0.00000 Uiso 1.00 H34 H 0.51185 0.81736 0.67243 0.00000 Uiso 1.00 H35 H 0.89068 0.21786 0.13143 0.00000 Uiso 1.00 H36 H 0.75143 0.44621 0.89523 0.00000 Uiso 1.00 H37 H 0.67177 0.50850 0.80721 0.00000 Uiso 1.00 H38 H 0.95031 0.83579 0.68888 0.00000 Uiso 1.00 H39 H 0.48365 0.60764 0.32886 0.00000 Uiso 1.00 H40 H 0.33672 0.55448 0.18565 0.00000 Uiso 1.00 H41 H 0.18793 0.31250 0.40009 0.00000 Uiso 1.00 H42 H 0.33442 0.17580 0.72526 0.00000 Uiso 1.00 H43 H 0.42607 0.17477 0.86840 0.00000 Uiso 1.00 H44 H 0.12541 0.76522 0.91607 0.00000 Uiso 1.00 H45 H 0.58162 0.88459 0.16900 0.00000 Uiso 1.00 H46 H 0.72645 0.88347 0.25680 0.00000 Uiso 1.00 H47 H 0.89086 0.13390 0.21987 0.00000 Uiso 1.00 H48 H 0.75149 0.89294 0.44427 0.00000 Uiso 1.00 H49 H 0.66416 0.80365 0.49877 0.00000 Uiso 1.00 H50 H 0.95057 0.67662 0.82651 0.00000 Uiso 1.00 H51 H 0.18720 0.39621 0.31081 0.00000 Uiso 1.00 H52 H 0.30039 0.72908 0.17443 0.00000 Uiso 1.00 H53 H 0.39112 0.87395 0.17638 0.00000 Uiso 1.00 H54 H 0.12454 0.92363 0.77822 0.00000 Uiso 1.00 H55 H 0.58355 0.16927 0.88136 0.00000 Uiso 1.00 H56 H 0.72807 0.26083 0.88464 0.00000 Uiso 1.00 H57 H 0.68305 0.82581 0.93955 0.00000 Uiso 1.00 H58 H 0.34768 0.64359 0.48587 0.00000 Uiso 1.00 H59 H 0.20435 0.59000 0.33897 0.00000 Uiso 1.00 H60 H 0.13950 0.22388 0.88464 0.00000 Uiso 1.00 H61 H 0.88878 0.42486 0.73836 0.00000 Uiso 1.00 H62 H 0.80477 0.48647 0.65257 0.00000 Uiso 1.00 H63 H 0.92396 0.76689 0.11206 0.00000 Uiso 1.00 H64 H 0.16362 0.87947 0.58657 0.00000 Uiso 1.00 H65 H 0.25762 0.88607 0.73432 0.00000 Uiso 1.00 H66 H 0.40217 0.30935 0.18119 0.00000 Uiso 1.00 H67 H 0.73887 0.18199 0.32824 0.00000 Uiso 1.00 H68 H 0.88037 0.17439 0.41124 0.00000 Uiso 1.00 H69 H 0.77952 0.12193 0.92108 0.00000 Uiso 1.00 H70 H 0.89060 0.57775 0.16070 0.00000 Uiso 1.00 H71 H 0.89198 0.72154 0.25137 0.00000 Uiso 1.00 H72 H 0.31636 0.18249 0.39263 0.00000 Uiso 1.00 H73 H 0.18782 0.33189 0.73083 0.00000 Uiso 1.00 H74 H 0.17909 0.42071 0.86721 0.00000 Uiso 1.00 H75 H 0.83582 0.93943 0.68776 0.00000 Uiso 1.00 H76 H 0.61245 0.47843 0.33214 0.00000 Uiso 1.00 H77 H 0.56279 0.33505 0.19011 0.00000 Uiso 1.00 H78 H 0.22423 0.88267 0.13617 0.00000 Uiso 1.00 H79 H 0.44102 0.73837 0.89084 0.00000 Uiso 1.00 H80 H 0.49407 0.65410 0.79836 0.00000 Uiso 1.00 H81 H 0.56566 0.56646 0.56839 0.00000 Uiso 1.00 H82 H 0.03718 0.02670 0.49431 0.00000 Uiso 1.00 H83 H 0.03521 0.49210 0.02850 0.00000 Uiso 1.00 H84 H 0.50126 0.03339 0.03610 0.00000 Uiso 1.00 C85 C 0.74189 0.98482 0.82324 0.00000 Uiso 1.00 C86 C 0.19971 0.95002 0.24398 0.00000 Uiso 1.00 C87 C 0.84566 0.75678 0.45465 0.00000 Uiso 1.00 C88 C 0.79530 0.71003 0.48664 0.00000 Uiso 1.00 C89 C 0.87255 0.07615 0.78484 0.00000 Uiso 1.00 C90 C 0.23573 0.64034 0.94687 0.00000 Uiso 1.00 C91 C 0.28909 0.72322 0.95286 0.00000 Uiso 1.00 C92 C 0.34298 0.11461 0.28733 0.00000 Uiso 1.00 C93 C 0.73435 0.30240 0.11422 0.00000 Uiso 1.00 C94 C 0.81376 0.34936 0.11143 0.00000 Uiso 1.00 C95 C 0.78590 0.86126 0.07492 0.00000 Uiso 1.00 C96 C 0.95539 0.20957 0.64414 0.00000 Uiso 1.00 C97 C 0.95554 0.26072 0.72365 0.00000 Uiso 1.00 C98 C 0.29760 0.33987 0.11645 0.00000 Uiso 1.00 C99 C 0.12291 0.72505 0.30865 0.00000 Uiso 1.00 C100 C 0.11930 0.80290 0.35695 0.00000 Uiso 1.00 C101 C 0.81933 0.72973 0.97711 0.00000 Uiso 1.00 C102 C 0.62047 0.33695 0.42113 0.00000 Uiso 1.00 C103 C 0.59316 0.25969 0.33987 0.00000 Uiso 1.00 C104 C 0.24586 0.19449 0.94889 0.00000 Uiso 1.00 C105 C 0.46621 0.85058 0.77181 0.00000 Uiso 1.00 C106 C 0.49638 0.80108 0.72198 0.00000 Uiso 1.00 C107 C 0.95566 0.23897 0.19116 0.00000 Uiso 1.00 C108 C 0.76416 0.45459 0.84185 0.00000 Uiso 1.00 C109 C 0.72078 0.48988 0.79313 0.00000 Uiso 1.00 C110 C 0.98888 0.81958 0.73773 0.00000 Uiso 1.00 C111 C 0.42313 0.60458 0.33311 0.00000 Uiso 1.00 C112 C 0.34052 0.57397 0.25332 0.00000 Uiso 1.00 C113 C 0.12274 0.29230 0.34148 0.00000 Uiso 1.00 C114 C 0.31612 0.11091 0.72484 0.00000 Uiso 1.00 C115 C 0.36635 0.10965 0.80498 0.00000 Uiso 1.00 C116 C 0.08616 0.77966 0.86547 0.00000 Uiso 1.00 C117 C 0.64700 0.94938 0.22238 0.00000 Uiso 1.00 C118 C 0.72825 0.94945 0.27102 0.00000 Uiso 1.00 C119 C 0.95568 0.19197 0.24036 0.00000 Uiso 1.00 C120 C 0.76478 0.84063 0.45507 0.00000 Uiso 1.00 C121 C 0.71677 0.79082 0.48657 0.00000 Uiso 1.00 C122 C 0.98887 0.73028 0.81564 0.00000 Uiso 1.00 C123 C 0.12235 0.33906 0.29179 0.00000 Uiso 1.00 C124 C 0.29590 0.72620 0.11067 0.00000 Uiso 1.00 C125 C 0.34618 0.80663 0.11108 0.00000 Uiso 1.00 C126 C 0.08579 0.86847 0.78742 0.00000 Uiso 1.00 C127 C 0.64796 0.22114 0.94756 0.00000 Uiso 1.00 C128 C 0.72972 0.27158 0.95014 0.00000 Uiso 1.00 C129 C 0.73498 0.81215 0.97767 0.00000 Uiso 1.00 C130 C 0.34728 0.62450 0.42078 0.00000 Uiso 1.00 C131 C 0.26723 0.59371 0.33813 0.00000 Uiso 1.00 C132 C 0.19781 0.24273 0.94924 0.00000 Uiso 1.00 C133 C 0.84071 0.44252 0.75411 0.00000 Uiso 1.00 C134 C 0.79432 0.47742 0.70735 0.00000 Uiso 1.00 C135 C 0.86997 0.77855 0.07401 0.00000 Uiso 1.00 C136 C 0.22083 0.94563 0.64790 0.00000 Uiso 1.00 C137 C 0.27332 0.94999 0.73076 0.00000 Uiso 1.00 C138 C 0.34554 0.29181 0.11610 0.00000 Uiso 1.00 C139 C 0.73453 0.11514 0.31144 0.00000 Uiso 1.00 C140 C 0.81336 0.11031 0.35667 0.00000 Uiso 1.00 C141 C 0.79099 0.08129 0.86937 0.00000 Uiso 1.00 C142 C 0.95627 0.64137 0.21604 0.00000 Uiso 1.00 C143 C 0.95772 0.72196 0.26670 0.00000 Uiso 1.00 C144 C 0.29732 0.11679 0.33744 0.00000 Uiso 1.00 C145 C 0.12106 0.31073 0.72693 0.00000 Uiso 1.00 C146 C 0.11556 0.35944 0.80324 0.00000 Uiso 1.00 C147 C 0.82323 0.97965 0.73829 0.00000 Uiso 1.00 C148 C 0.60703 0.41698 0.33548 0.00000 Uiso 1.00 C149 C 0.57903 0.33674 0.25674 0.00000 Uiso 1.00 C150 C 0.24509 0.94821 0.19353 0.00000 Uiso 1.00 C151 C 0.45563 0.75675 0.84261 0.00000 Uiso 1.00 C152 C 0.48611 0.71042 0.79076 0.00000 Uiso 1.00 C153 C 0.88691 0.88132 0.41033 0.00000 Uiso 1.00 C154 C 0.83091 0.82404 0.43967 0.00000 Uiso 1.00 C155 C 0.17607 0.55350 0.02174 0.00000 Uiso 1.00 C156 C 0.23877 0.64233 0.02697 0.00000 Uiso 1.00 C157 C 0.56323 0.17480 0.02829 0.00000 Uiso 1.00 C158 C 0.65085 0.23599 0.03087 0.00000 Uiso 1.00 C159 C 0.04371 0.17686 0.56504 0.00000 Uiso 1.00 C160 C 0.03971 0.23406 0.64623 0.00000 Uiso 1.00 C161 C 0.04319 0.55844 0.17701 0.00000 Uiso 1.00 C162 C 0.04024 0.64357 0.23646 0.00000 Uiso 1.00 C163 C 0.65286 0.49885 0.50357 0.00000 Uiso 1.00 C164 C 0.62700 0.41654 0.41855 0.00000 Uiso 1.00 C165 C 0.42004 0.88605 0.89599 0.00000 Uiso 1.00 C166 C 0.44665 0.82863 0.83362 0.00000 Uiso 1.00 C167 C 0.88505 0.40544 0.88631 0.00000 Uiso 1.00 C168 C 0.82665 0.43282 0.82352 0.00000 Uiso 1.00 C169 C 0.51120 0.65299 0.50267 0.00000 Uiso 1.00 C170 C 0.42544 0.62831 0.41730 0.00000 Uiso 1.00 C171 C 0.18119 0.02410 0.55870 0.00000 Uiso 1.00 C172 C 0.24184 0.02762 0.64560 0.00000 Uiso 1.00 C173 C 0.56484 0.03796 0.18433 0.00000 Uiso 1.00 C174 C 0.65071 0.03354 0.24189 0.00000 Uiso 1.00 C175 C 0.70308 0.82924 0.70665 0.00000 Uiso 1.00 C176 C 0.75750 0.93430 0.75724 0.00000 Uiso 1.00 C177 C 0.17724 0.03753 0.37123 0.00000 Uiso 1.00 C178 C 0.22584 0.03432 0.31597 0.00000 Uiso 1.00 C179 C 0.90735 0.23350 0.89627 0.00000 Uiso 1.00 C180 C 0.85561 0.12650 0.84944 0.00000 Uiso 1.00 C181 C 0.36919 0.02772 0.16098 0.00000 Uiso 1.00 C182 C 0.31698 0.03037 0.21548 0.00000 Uiso 1.00 C183 C 0.90527 0.89291 0.22837 0.00000 Uiso 1.00 C184 C 0.85232 0.84352 0.12286 0.00000 Uiso 1.00 C185 C 0.17336 0.37095 0.03533 0.00000 Uiso 1.00 C186 C 0.22401 0.31550 0.03289 0.00000 Uiso 1.00 C187 C 0.69436 0.68782 0.82310 0.00000 Uiso 1.00 C188 C 0.75104 0.74573 0.92903 0.00000 Uiso 1.00 C189 C 0.37523 0.16884 0.03464 0.00000 Uiso 1.00 C190 C 0.31981 0.21932 0.03220 0.00000 Uiso 1.00 C191 C 0.03600 0.36549 0.16182 0.00000 Uiso 1.00 C192 C 0.03886 0.31279 0.21694 0.00000 Uiso 1.00 C193 C 0.83584 0.69910 0.69620 0.00000 Uiso 1.00 C194 C 0.94055 0.75012 0.75153 0.00000 Uiso 1.00 C195 C 0.03884 0.16866 0.36998 0.00000 Uiso 1.00 C196 C 0.03940 0.21890 0.31604 0.00000 Uiso 1.00 C197 C 0.24250 0.90015 0.90073 0.00000 Uiso 1.00 C198 C 0.13425 0.84791 0.85070 0.00000 Uiso 1.00 N199 N 0.73184 0.72660 0.50378 0.00000 Uiso 1.00 N200 N 0.34264 0.80639 0.03331 0.00000 Uiso 1.00 N201 N 0.81296 0.33406 0.03080 0.00000 Uiso 1.00 N202 N 0.03433 0.33520 0.80366 0.00000 Uiso 1.00 N203 N 0.03796 0.80292 0.33583 0.00000 Uiso 1.00 N204 N 0.57106 0.25772 0.25722 0.00000 Uiso 1.00 N205 N 0.50785 0.73216 0.73139 0.00000 Uiso 1.00 N206 N 0.73623 0.50293 0.72728 0.00000 Uiso 1.00 N207 N 0.26254 0.56693 0.25478 0.00000 Uiso 1.00 N208 N 0.34508 0.03081 0.80951 0.00000 Uiso 1.00 N209 N 0.81172 0.02865 0.33632 0.00000 Uiso 1.00 O210 O 0.67993 0.79565 0.75292 0.00000 Uiso 1.00 O211 O 0.14528 0.96794 0.37988 0.00000 Uiso 1.00 O212 O 0.93284 0.85431 0.38085 0.00000 Uiso 1.00 O213 O 0.98079 0.26460 0.89404 0.00000 Uiso 1.00 O214 O 0.10192 0.49920 0.94366 0.00000 Uiso 1.00 O215 O 0.44975 0.09688 0.20628 0.00000 Uiso 1.00 O216 O 0.56222 0.20593 0.10189 0.00000 Uiso 1.00 O217 O 0.86780 0.92567 0.26796 0.00000 Uiso 1.00 O218 O 0.96919 0.12741 0.48664 0.00000 Uiso 1.00 O219 O 0.17347 0.40231 0.10997 0.00000 Uiso 1.00 O220 O 0.12025 0.58334 0.18147 0.00000 Uiso 1.00 O221 O 0.73692 0.65597 0.78937 0.00000 Uiso 1.00 O222 O 0.64028 0.48031 0.56337 0.00000 Uiso 1.00 O223 O 0.38561 0.14271 0.96575 0.00000 Uiso 1.00 O224 O 0.38600 0.92694 0.86366 0.00000 Uiso 1.00 O225 O 0.96222 0.31900 0.08432 0.00000 Uiso 1.00 O226 O 0.87977 0.42540 0.95823 0.00000 Uiso 1.00 O227 O 0.79959 0.73794 0.66191 0.00000 Uiso 1.00 O228 O 0.56434 0.62913 0.48232 0.00000 Uiso 1.00 O229 O 0.10760 0.20817 0.45061 0.00000 Uiso 1.00 O230 O 0.20698 0.09708 0.55487 0.00000 Uiso 1.00 O231 O 0.27597 0.85213 0.91878 0.00000 Uiso 1.00 O232 O 0.48905 0.96512 0.14321 0.00000 Uiso 1.00 O233 O 0.96399 0.09263 0.33137 0.00000 Uiso 1.00 O234 O 0.88014 0.95213 0.42002 0.00000 Uiso 1.00 O235 O 0.79283 0.61883 0.68421 0.00000 Uiso 1.00 O236 O 0.58335 0.49707 0.67020 0.00000 Uiso 1.00 O237 O 0.10390 0.44668 0.20740 0.00000 Uiso 1.00 O238 O 0.20759 0.55149 0.09527 0.00000 Uiso 1.00 H239 H 0.54754 0.43406 0.62156 0.00000 Uiso 1.00 O240 O 0.27443 0.97584 0.90289 0.00000 Uiso 1.00 O241 O 0.50741 0.10108 0.95084 0.00000 Uiso 1.00 O242 O 0.61158 0.66747 0.78156 0.00000 Uiso 1.00 O243 O 0.51627 0.69032 0.57919 0.00000 Uiso 1.00 O244 O 0.14842 0.38315 0.96694 0.00000 Uiso 1.00 O245 O 0.92589 0.37238 0.85383 0.00000 Uiso 1.00 O246 O 0.97772 0.88962 0.26510 0.00000 Uiso 1.00 O247 O 0.10737 0.94657 0.49932 0.00000 Uiso 1.00 O248 O 0.40914 0.16931 0.10990 0.00000 Uiso 1.00 O249 O 0.58994 0.11598 0.19088 0.00000 Uiso 1.00 O250 O 0.86166 0.26795 0.91760 0.00000 Uiso 1.00 O251 O 0.96917 0.48332 0.13520 0.00000 Uiso 1.00 O252 O 0.17838 0.11243 0.40796 0.00000 Uiso 1.00 O253 O 0.11997 0.17920 0.58288 0.00000 Uiso 1.00 O254 O 0.68575 0.78897 0.62428 0.00000 Uiso 1.00 O255 O 0.68505 0.57710 0.51166 0.00000 Uiso 1.00 O256 O 0.32423 0.95402 0.08439 0.00000 Uiso 1.00 O257 O 0.44083 0.88164 0.96917 0.00000 Uiso 1.00 O258 O 0.62875 0.62159 0.62762 0.00000 Uiso 1.00 O259 O 0.03342 0.02482 0.43347 0.00000 Uiso 1.00 O260 O 0.03497 0.43270 0.02725 0.00000 Uiso 1.00 O261 O 0.44203 0.03276 0.03603 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 N205 1.973 . S Ni1 O210 1.763 . S Ni1 O242 1.840 . S Ni1 O243 1.807 . S Ni1 O258 1.915 . S Ni2 N203 1.951 . S Ni2 O211 1.787 . S Ni2 O247 1.785 . S Ni2 O212 1.864 1_455 S Ni2 O246 1.768 1_455 S Ni2 O259 1.843 1_565 S Ni3 N202 1.961 . S Ni3 O214 1.827 . S Ni3 O244 1.805 . S Ni3 O213 1.785 1_455 S Ni3 O245 1.878 1_455 S Ni3 O260 1.807 1_556 S Ni4 O215 1.816 . S Ni4 N204 1.939 . S Ni4 O216 1.880 . S Ni4 O248 1.779 . S Ni4 O249 1.833 . S Ni4 O261 1.794 . S Ni5 O233 1.752 . S Ni5 N209 1.948 . S Ni5 O218 1.806 . S Ni5 O217 1.779 1_545 S Ni5 O234 1.806 1_545 S Ni5 O259 1.805 1_655 S Ni6 O237 1.818 . S Ni6 N207 1.956 . S Ni6 O219 1.781 . S Ni6 O220 1.830 . S Ni6 O238 1.881 . S Ni6 O260 1.823 . S Ni7 N206 1.978 . S Ni7 O221 1.727 . S Ni7 O222 1.757 . S Ni7 O235 1.753 . S Ni7 O236 1.768 . S Ni7 O258 1.770 . S Ni8 N208 1.954 . S Ni8 O241 1.810 . S Ni8 O223 1.806 . S Ni8 O224 1.884 1_545 S Ni8 O240 1.786 1_545 S Ni8 O261 1.823 1_556 S Ni9 N201 1.967 . S Ni9 O225 1.791 . S Ni9 O251 1.870 . S Ni9 O226 1.833 1_554 S Ni9 O250 1.815 1_554 S Ni9 O260 1.812 1_655 S Ni10 O227 1.777 . S Ni10 N199 1.999 . S Ni10 O228 1.778 . S Ni10 O254 1.785 . S Ni10 O255 1.851 . S Ni10 O258 1.864 . S Ni11 O253 1.821 . S Ni11 O229 1.770 . S Ni11 O230 1.868 . S Ni11 O252 1.758 . S Ni11 O259 1.841 . S Ni12 N200 1.965 . S Ni12 O256 1.793 . S Ni12 O232 1.879 . S Ni12 O231 1.807 1_554 S Ni12 O257 1.826 1_554 S Ni12 O261 1.831 1_565 S H13 C85 1.089 . S H14 C86 1.089 . S H15 C87 1.090 . S H16 C88 1.102 . S H17 C89 1.090 . S H18 C90 1.086 . S H19 C91 1.101 . S H20 C92 1.090 . S H21 C93 1.088 . S H22 C94 1.101 . S H23 C95 1.093 . S H24 C96 1.087 . S H25 C97 1.101 . S H26 C98 1.089 . S H27 C99 1.090 . S H28 C100 1.102 . S H29 C101 1.092 . S H30 C102 1.086 . S H31 C103 1.101 . S H32 C104 1.088 . S H33 C105 1.091 . S H34 C106 1.101 . S H35 C107 1.093 . S H36 C108 1.090 . S H37 C109 1.103 . S H38 C110 1.090 . S H39 C111 1.087 . S H40 C112 1.103 . S H41 C113 1.091 . S H42 C114 1.084 . S H43 C115 1.103 . S H44 C116 1.093 . S H45 C117 1.091 . S H46 C118 1.100 . S H47 C119 1.089 . S H48 C120 1.090 . S H49 C121 1.105 . S H50 C122 1.088 . S H51 C123 1.091 . S H52 C124 1.088 . S H53 C125 1.100 . S H54 C126 1.091 . S H55 C127 1.087 . S H56 C128 1.101 . S H57 C129 1.092 . S H58 C130 1.086 . S H59 C131 1.101 . S H60 C132 1.090 . S H61 C133 1.091 . S H62 C134 1.101 . S H63 C135 1.093 . S H64 C136 1.088 . S H65 C137 1.103 . S H66 C138 1.090 . S H67 C139 1.092 . S H68 C140 1.101 . S H69 C141 1.092 . S H70 C142 1.090 . S H71 C143 1.099 . S H72 C144 1.088 . S H73 C145 1.085 . S H74 C146 1.103 . S H75 C147 1.088 . S H76 C148 1.086 . S H77 C149 1.102 . S H78 C150 1.092 . S H79 C151 1.089 . S H80 C152 1.099 . S H81 O258 1.042 . S H82 O259 1.046 . S H83 O260 1.046 . S H84 O261 1.047 . S C85 C176 1.395 . S C85 C141 1.393 1_565 D C86 C150 1.395 . D C86 C178 1.395 1_565 S C87 C154 1.391 . D C87 C88 1.405 . S C88 N199 1.359 . D C89 C180 1.394 . D C89 C147 1.393 1_545 S C90 C91 1.402 . D C90 C156 1.390 1_556 S C91 N200 1.358 1_556 S C92 C182 1.394 . D C92 C144 1.394 . S C93 C158 1.389 . D C93 C94 1.404 . S C94 N201 1.358 . D C95 C184 1.394 . S C95 C129 1.395 1_554 D C96 C97 1.400 . D C96 C160 1.394 1_655 S C97 N202 1.364 1_655 S C98 C186 1.394 . D C98 C138 1.392 . S C99 C162 1.391 . D C99 C100 1.401 . S C100 N203 1.360 . D C101 C188 1.397 . D C101 C135 1.390 1_556 S C102 C103 1.398 . S C102 C164 1.396 . D C103 N204 1.364 . D C104 C132 1.397 . D C104 C190 1.392 1_556 S C105 C106 1.403 . S C105 C166 1.389 . D C106 N205 1.358 . D C107 C119 1.392 . D C107 C192 1.395 1_655 S C108 C109 1.397 . S C108 C168 1.392 . D C109 N206 1.360 . D C110 C194 1.397 . S C110 C126 1.390 1_655 D C111 C112 1.402 . S C111 C170 1.392 . D C112 N207 1.357 . D C113 C123 1.396 . S C113 C196 1.395 . D C114 C172 1.391 . D C114 C115 1.404 . S C115 N208 1.360 . D C116 C198 1.392 . D C116 C122 1.395 1_455 S C117 C118 1.400 . D C117 C174 1.390 1_565 S C118 N209 1.360 1_565 S C119 C196 1.398 1_655 S C120 C154 1.393 . S C120 C121 1.404 . D C121 N199 1.358 . S C122 C194 1.394 . D C122 C116 1.395 1_655 S C123 C192 1.393 . D C124 C156 1.390 . D C124 C125 1.404 . S C125 N200 1.357 . D C126 C198 1.395 . S C126 C110 1.390 1_455 D C127 C128 1.402 . D C127 C158 1.391 1_556 S C128 N201 1.359 1_556 S C129 C188 1.392 . S C129 C95 1.395 1_556 D C130 C131 1.404 . D C130 C170 1.390 . S C131 N207 1.357 . S C132 C186 1.392 1_556 S C133 C134 1.399 . D C133 C168 1.389 . S C134 N206 1.361 . S C135 C184 1.396 . D C135 C101 1.390 1_554 S C136 C137 1.400 . D C136 C172 1.395 1_565 S C137 N208 1.359 1_565 S C138 C190 1.395 . D C139 C174 1.391 . D C139 C140 1.399 . S C140 N209 1.361 . D C141 C180 1.391 . S C141 C85 1.393 1_545 D C142 C143 1.401 . D C142 C162 1.390 1_655 S C143 N203 1.360 1_655 S C144 C178 1.396 . D C145 C160 1.396 . D C145 C146 1.401 . S C146 N202 1.363 . D C147 C176 1.394 . D C147 C89 1.393 1_565 S C148 C149 1.398 . D C148 C164 1.394 . S C149 N204 1.366 . S C150 C182 1.393 1_565 S C151 C152 1.399 . D C151 C166 1.390 . S C152 N205 1.362 . S C153 O212 1.249 . S C153 O234 1.264 . D C153 C154 1.524 . S C155 C156 1.546 . S C155 O238 1.246 . D C155 O214 1.258 1_554 S C156 C90 1.390 1_554 S C157 C158 1.545 . S C157 O216 1.247 . D C157 O241 1.257 1_554 S C158 C127 1.391 1_554 S C159 O253 1.261 . D C159 C160 1.503 . S C159 O218 1.262 1_455 S C160 C96 1.394 1_455 S C161 O220 1.252 . D C161 C162 1.561 . S C161 O251 1.245 1_455 S C162 C142 1.390 1_455 S C163 C164 1.494 . S C163 O255 1.248 . S C163 O222 1.276 . D C165 C166 1.557 . S C165 O224 1.245 . S C165 O257 1.257 . D C167 C168 1.564 . S C167 O245 1.246 . S C167 O226 1.251 . D C169 C170 1.522 . S C169 O228 1.265 . S C169 O243 1.252 . D C171 O230 1.255 . D C171 C172 1.510 . S C171 O247 1.264 1_545 S C172 C136 1.395 1_545 S C173 O249 1.255 . D C173 C174 1.558 . S C173 O232 1.243 1_545 S C174 C117 1.390 1_545 S C175 O254 1.261 . D C175 O210 1.261 . S C175 C176 1.517 . S C177 C178 1.513 . S C177 O252 1.262 . D C177 O211 1.260 1_545 S C178 C86 1.395 1_545 S C179 C180 1.549 . S C179 O213 1.254 . S C179 O250 1.252 . D C181 O215 1.254 . D C181 C182 1.554 . S C181 O256 1.252 1_545 S C182 C150 1.393 1_545 S C183 C184 1.515 . S C183 O246 1.256 . D C183 O217 1.259 . S C185 C186 1.540 . S C185 O219 1.253 . D C185 O244 1.257 1_554 S C186 C132 1.392 1_554 S C187 O242 1.245 . D C187 O221 1.274 . S C187 C188 1.522 . S C189 C190 1.536 . S C189 O248 1.255 . D C189 O223 1.257 1_554 S C190 C104 1.392 1_554 S C191 O237 1.254 . D C191 C192 1.561 . S C191 O225 1.250 1_455 S C192 C107 1.395 1_455 S C193 O227 1.250 . D C193 O235 1.272 . S C193 C194 1.502 . S C195 C196 1.508 . S C195 O229 1.257 . D C195 O233 1.270 1_455 S C196 C119 1.398 1_455 S C197 C198 1.555 . S C197 O240 1.253 . S C197 O231 1.253 . D N200 C91 1.358 1_554 S N201 C128 1.359 1_554 S N202 C97 1.364 1_455 S N203 C143 1.360 1_455 S N208 C137 1.359 1_545 S N209 C118 1.360 1_545 S O211 C177 1.260 1_565 S O212 Ni2 1.864 1_655 S O213 Ni3 1.785 1_655 S O214 C155 1.258 1_556 S O217 Ni5 1.779 1_565 S O218 C159 1.262 1_655 S O223 C189 1.257 1_556 S O224 Ni8 1.884 1_565 S O225 C191 1.250 1_655 S O226 Ni9 1.833 1_556 S O231 Ni12 1.807 1_556 S O232 C173 1.243 1_565 S O233 C195 1.270 1_655 S O234 Ni5 1.806 1_565 S O236 H239 0.951 . S O240 Ni8 1.786 1_565 S O241 C157 1.257 1_556 S O244 C185 1.257 1_556 S O245 Ni3 1.878 1_655 S O246 Ni2 1.768 1_655 S O247 C171 1.264 1_565 S O250 Ni9 1.815 1_556 S O251 C161 1.245 1_655 S O256 C181 1.252 1_565 S O257 Ni12 1.826 1_556 S O259 Ni5 1.805 1_455 S O259 Ni2 1.843 1_545 S O260 Ni9 1.812 1_455 S O260 Ni3 1.807 1_554 S O261 Ni12 1.831 1_545 S O261 Ni8 1.823 1_554 S