data_MUWQEB_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 18.6172 _cell_length_b 18.5971 _cell_length_c 18.4879 _cell_angle_alpha 90.0000 _cell_angle_beta 90.0000 _cell_angle_gamma 90.0000 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 Fe1 Fe 0.13849 0.00492 0.50934 0.00000 Uiso 1.00 Fe2 Fe 0.87234 0.00443 0.50941 0.00000 Uiso 1.00 Fe3 Fe 0.50572 0.13701 0.00860 0.00000 Uiso 1.00 Fe4 Fe 0.50562 0.87561 0.00857 0.00000 Uiso 1.00 Fe5 Fe 0.00492 0.50544 0.14220 0.00000 Uiso 1.00 Fe6 Fe 0.00508 0.50648 0.87394 0.00000 Uiso 1.00 Fe7 Fe 0.00575 0.13478 0.50999 0.00000 Uiso 1.00 Fe8 Fe 0.00557 0.87470 0.50891 0.00000 Uiso 1.00 Fe9 Fe 0.13476 0.50544 0.00814 0.00000 Uiso 1.00 Fe10 Fe 0.87527 0.50646 0.00933 0.00000 Uiso 1.00 Fe11 Fe 0.50585 0.00584 0.87857 0.00000 Uiso 1.00 Fe12 Fe 0.50589 0.00602 0.13967 0.00000 Uiso 1.00 H13 H 0.10283 0.26924 0.75009 0.00000 Uiso 1.00 H14 H 0.90795 0.74348 0.74869 0.00000 Uiso 1.00 H15 H 0.90838 0.26874 0.26847 0.00000 Uiso 1.00 H16 H 0.10223 0.74466 0.26975 0.00000 Uiso 1.00 H17 H 0.74503 0.10203 0.26999 0.00000 Uiso 1.00 H18 H 0.74473 0.90928 0.74869 0.00000 Uiso 1.00 H19 H 0.26754 0.91085 0.27010 0.00000 Uiso 1.00 H20 H 0.26605 0.10103 0.74671 0.00000 Uiso 1.00 H21 H 0.26527 0.74725 0.10129 0.00000 Uiso 1.00 H22 H 0.74278 0.74454 0.91400 0.00000 Uiso 1.00 H23 H 0.26695 0.26292 0.91728 0.00000 Uiso 1.00 H24 H 0.74204 0.26730 0.10231 0.00000 Uiso 1.00 H25 H 0.26500 0.10187 0.27082 0.00000 Uiso 1.00 H26 H 0.74405 0.91017 0.27026 0.00000 Uiso 1.00 H27 H 0.26632 0.91097 0.74795 0.00000 Uiso 1.00 H28 H 0.74551 0.10161 0.74649 0.00000 Uiso 1.00 H29 H 0.10239 0.74347 0.74931 0.00000 Uiso 1.00 H30 H 0.90888 0.74385 0.26727 0.00000 Uiso 1.00 H31 H 0.90978 0.26899 0.75018 0.00000 Uiso 1.00 H32 H 0.10010 0.26920 0.26957 0.00000 Uiso 1.00 H33 H 0.74262 0.26609 0.91450 0.00000 Uiso 1.00 H34 H 0.74251 0.74551 0.10196 0.00000 Uiso 1.00 H35 H 0.26727 0.26611 0.10424 0.00000 Uiso 1.00 H36 H 0.26777 0.74612 0.91566 0.00000 Uiso 1.00 C37 C 0.15153 0.24679 0.77331 0.00000 Uiso 1.00 C38 C 0.85966 0.76757 0.77266 0.00000 Uiso 1.00 C39 C 0.85993 0.24414 0.24696 0.00000 Uiso 1.00 C40 C 0.15049 0.76647 0.24468 0.00000 Uiso 1.00 C41 C 0.76894 0.15097 0.24816 0.00000 Uiso 1.00 C42 C 0.76838 0.86055 0.77265 0.00000 Uiso 1.00 C43 C 0.24367 0.86234 0.24576 0.00000 Uiso 1.00 C44 C 0.24251 0.14981 0.77093 0.00000 Uiso 1.00 C45 C 0.24236 0.76732 0.15150 0.00000 Uiso 1.00 C46 C 0.76722 0.76808 0.86532 0.00000 Uiso 1.00 C47 C 0.24305 0.24397 0.86687 0.00000 Uiso 1.00 C48 C 0.76658 0.24440 0.15137 0.00000 Uiso 1.00 C49 C 0.24367 0.15074 0.24630 0.00000 Uiso 1.00 C50 C 0.76790 0.86151 0.24615 0.00000 Uiso 1.00 C51 C 0.24300 0.86214 0.77216 0.00000 Uiso 1.00 C52 C 0.76887 0.15048 0.77073 0.00000 Uiso 1.00 C53 C 0.15076 0.76561 0.77378 0.00000 Uiso 1.00 C54 C 0.86023 0.76578 0.24340 0.00000 Uiso 1.00 C55 C 0.86101 0.24680 0.77358 0.00000 Uiso 1.00 C56 C 0.14882 0.24532 0.24598 0.00000 Uiso 1.00 C57 C 0.76775 0.24529 0.86550 0.00000 Uiso 1.00 C58 C 0.76747 0.76656 0.15092 0.00000 Uiso 1.00 C59 C 0.24505 0.24271 0.15328 0.00000 Uiso 1.00 C60 C 0.24340 0.76687 0.86636 0.00000 Uiso 1.00 C61 C 0.15064 0.15349 0.67525 0.00000 Uiso 1.00 C62 C 0.18249 0.18171 0.73954 0.00000 Uiso 1.00 C63 C 0.86044 0.86036 0.67690 0.00000 Uiso 1.00 C64 C 0.82942 0.82915 0.74172 0.00000 Uiso 1.00 C65 C 0.86078 0.15285 0.34377 0.00000 Uiso 1.00 C66 C 0.82907 0.18330 0.27852 0.00000 Uiso 1.00 C67 C 0.15148 0.86108 0.34090 0.00000 Uiso 1.00 C68 C 0.18263 0.83174 0.27702 0.00000 Uiso 1.00 C69 C 0.67206 0.15205 0.15416 0.00000 Uiso 1.00 C70 C 0.73552 0.18312 0.18301 0.00000 Uiso 1.00 C71 C 0.67301 0.86122 0.86489 0.00000 Uiso 1.00 C72 C 0.73727 0.82972 0.83412 0.00000 Uiso 1.00 C73 C 0.33917 0.86056 0.15409 0.00000 Uiso 1.00 C74 C 0.27522 0.83167 0.18501 0.00000 Uiso 1.00 C75 C 0.33881 0.15100 0.86278 0.00000 Uiso 1.00 C76 C 0.27479 0.17963 0.83233 0.00000 Uiso 1.00 C77 C 0.15217 0.67067 0.15325 0.00000 Uiso 1.00 C78 C 0.18253 0.73584 0.18418 0.00000 Uiso 1.00 C79 C 0.85822 0.67166 0.86488 0.00000 Uiso 1.00 C80 C 0.82812 0.73677 0.83408 0.00000 Uiso 1.00 C81 C 0.15360 0.34122 0.86603 0.00000 Uiso 1.00 C82 C 0.18430 0.27652 0.83467 0.00000 Uiso 1.00 C83 C 0.85736 0.34017 0.15223 0.00000 Uiso 1.00 C84 C 0.82660 0.27608 0.18185 0.00000 Uiso 1.00 C85 C 0.14934 0.15389 0.34290 0.00000 Uiso 1.00 C86 C 0.17877 0.18406 0.27864 0.00000 Uiso 1.00 C87 C 0.85997 0.85954 0.34098 0.00000 Uiso 1.00 C88 C 0.82821 0.83051 0.27680 0.00000 Uiso 1.00 C89 C 0.15109 0.86001 0.67692 0.00000 Uiso 1.00 C90 C 0.18240 0.83084 0.74085 0.00000 Uiso 1.00 C91 C 0.86110 0.15351 0.67540 0.00000 Uiso 1.00 C92 C 0.82950 0.18201 0.73950 0.00000 Uiso 1.00 C93 C 0.15334 0.67053 0.86598 0.00000 Uiso 1.00 C94 C 0.18331 0.73544 0.83447 0.00000 Uiso 1.00 C95 C 0.85774 0.67103 0.15035 0.00000 Uiso 1.00 C96 C 0.82757 0.73561 0.18225 0.00000 Uiso 1.00 C97 C 0.85775 0.34159 0.86656 0.00000 Uiso 1.00 C98 C 0.82796 0.27672 0.83449 0.00000 Uiso 1.00 C99 C 0.15213 0.34024 0.15351 0.00000 Uiso 1.00 C100 C 0.18050 0.27603 0.18550 0.00000 Uiso 1.00 C101 C 0.67266 0.15100 0.86239 0.00000 Uiso 1.00 C102 C 0.73641 0.18039 0.83162 0.00000 Uiso 1.00 C103 C 0.67214 0.86040 0.15427 0.00000 Uiso 1.00 C104 C 0.73564 0.83120 0.18470 0.00000 Uiso 1.00 C105 C 0.33983 0.15103 0.15486 0.00000 Uiso 1.00 C106 C 0.27508 0.18203 0.18588 0.00000 Uiso 1.00 C107 C 0.33848 0.86145 0.86386 0.00000 Uiso 1.00 C108 C 0.27497 0.83185 0.83291 0.00000 Uiso 1.00 N109 N 0.13300 0.07943 0.58537 0.00000 Uiso 1.00 N110 N 0.17526 0.09073 0.63973 0.00000 Uiso 1.00 N111 N 0.87823 0.93013 0.58472 0.00000 Uiso 1.00 N112 N 0.83549 0.92056 0.64071 0.00000 Uiso 1.00 N113 N 0.87755 0.08003 0.43416 0.00000 Uiso 1.00 N114 N 0.83588 0.09087 0.37854 0.00000 Uiso 1.00 N115 N 0.13325 0.93047 0.43367 0.00000 Uiso 1.00 N116 N 0.17598 0.92161 0.37781 0.00000 Uiso 1.00 N117 N 0.57991 0.13396 0.08429 0.00000 Uiso 1.00 N118 N 0.63476 0.17693 0.09337 0.00000 Uiso 1.00 N119 N 0.58081 0.87856 0.93383 0.00000 Uiso 1.00 N120 N 0.63614 0.83568 0.92481 0.00000 Uiso 1.00 N121 N 0.43054 0.87861 0.08372 0.00000 Uiso 1.00 N122 N 0.37519 0.83590 0.09298 0.00000 Uiso 1.00 N123 N 0.43153 0.13559 0.93232 0.00000 Uiso 1.00 N124 N 0.37653 0.17806 0.92244 0.00000 Uiso 1.00 N125 N 0.07945 0.58056 0.13685 0.00000 Uiso 1.00 N126 N 0.09040 0.63591 0.17857 0.00000 Uiso 1.00 N127 N 0.93001 0.58079 0.88148 0.00000 Uiso 1.00 N128 N 0.91952 0.63616 0.83942 0.00000 Uiso 1.00 N129 N 0.08126 0.43284 0.87763 0.00000 Uiso 1.00 N130 N 0.09484 0.37891 0.83569 0.00000 Uiso 1.00 N131 N 0.93122 0.42966 0.13576 0.00000 Uiso 1.00 N132 N 0.92003 0.37435 0.17747 0.00000 Uiso 1.00 N133 N 0.08177 0.13346 0.43690 0.00000 Uiso 1.00 N134 N 0.09010 0.17791 0.38174 0.00000 Uiso 1.00 N135 N 0.92990 0.87738 0.43337 0.00000 Uiso 1.00 N136 N 0.92048 0.83466 0.37754 0.00000 Uiso 1.00 N137 N 0.08070 0.87780 0.58477 0.00000 Uiso 1.00 N138 N 0.09048 0.83485 0.64011 0.00000 Uiso 1.00 N139 N 0.93058 0.13216 0.58287 0.00000 Uiso 1.00 N140 N 0.92064 0.17753 0.63754 0.00000 Uiso 1.00 N141 N 0.13325 0.57691 0.93339 0.00000 Uiso 1.00 N142 N 0.17692 0.63316 0.92539 0.00000 Uiso 1.00 N143 N 0.87973 0.57871 0.08181 0.00000 Uiso 1.00 N144 N 0.83506 0.63457 0.09048 0.00000 Uiso 1.00 N145 N 0.87841 0.43365 0.93603 0.00000 Uiso 1.00 N146 N 0.83462 0.37755 0.92711 0.00000 Uiso 1.00 N147 N 0.13205 0.43298 0.08485 0.00000 Uiso 1.00 N148 N 0.17662 0.37800 0.09389 0.00000 Uiso 1.00 N149 N 0.58078 0.08161 0.88110 0.00000 Uiso 1.00 N150 N 0.63584 0.09040 0.83791 0.00000 Uiso 1.00 N151 N 0.57992 0.92991 0.13746 0.00000 Uiso 1.00 N152 N 0.63476 0.92038 0.18046 0.00000 Uiso 1.00 N153 N 0.43192 0.08192 0.13717 0.00000 Uiso 1.00 N154 N 0.37668 0.09140 0.18046 0.00000 Uiso 1.00 N155 N 0.43061 0.93073 0.88140 0.00000 Uiso 1.00 N156 N 0.37528 0.92185 0.83863 0.00000 Uiso 1.00 N157 N 0.87702 0.92884 0.43404 0.00000 Uiso 1.00 N158 N 0.83428 0.91934 0.37863 0.00000 Uiso 1.00 N159 N 0.13466 0.08095 0.43410 0.00000 Uiso 1.00 N160 N 0.17623 0.09274 0.37921 0.00000 Uiso 1.00 N161 N 0.13310 0.92969 0.58428 0.00000 Uiso 1.00 N162 N 0.17620 0.92020 0.63966 0.00000 Uiso 1.00 N163 N 0.87748 0.07984 0.58486 0.00000 Uiso 1.00 N164 N 0.83507 0.09184 0.63886 0.00000 Uiso 1.00 N165 N 0.43066 0.87796 0.93345 0.00000 Uiso 1.00 N166 N 0.37539 0.83547 0.92411 0.00000 Uiso 1.00 N167 N 0.43153 0.13399 0.08462 0.00000 Uiso 1.00 N168 N 0.37598 0.17658 0.09442 0.00000 Uiso 1.00 N169 N 0.58038 0.13516 0.93250 0.00000 Uiso 1.00 N170 N 0.63543 0.17763 0.92246 0.00000 Uiso 1.00 N171 N 0.58058 0.87843 0.08405 0.00000 Uiso 1.00 N172 N 0.63561 0.83545 0.09335 0.00000 Uiso 1.00 N173 N 0.92892 0.43349 0.88121 0.00000 Uiso 1.00 N174 N 0.91773 0.37888 0.83922 0.00000 Uiso 1.00 N175 N 0.08017 0.43129 0.13772 0.00000 Uiso 1.00 N176 N 0.09107 0.37645 0.17976 0.00000 Uiso 1.00 N177 N 0.93053 0.58012 0.13703 0.00000 Uiso 1.00 N178 N 0.91847 0.63442 0.17833 0.00000 Uiso 1.00 N179 N 0.08188 0.57868 0.87895 0.00000 Uiso 1.00 N180 N 0.09283 0.63416 0.83826 0.00000 Uiso 1.00 N181 N 0.92995 0.87774 0.58428 0.00000 Uiso 1.00 N182 N 0.92030 0.83490 0.63981 0.00000 Uiso 1.00 N183 N 0.08138 0.13315 0.58229 0.00000 Uiso 1.00 N184 N 0.09216 0.17872 0.63663 0.00000 Uiso 1.00 N185 N 0.92836 0.13371 0.43758 0.00000 Uiso 1.00 N186 N 0.91866 0.17843 0.38268 0.00000 Uiso 1.00 N187 N 0.08169 0.87755 0.43377 0.00000 Uiso 1.00 N188 N 0.09152 0.83497 0.37835 0.00000 Uiso 1.00 N189 N 0.87739 0.43399 0.08487 0.00000 Uiso 1.00 N190 N 0.83197 0.37986 0.09434 0.00000 Uiso 1.00 N191 N 0.12945 0.43271 0.93482 0.00000 Uiso 1.00 N192 N 0.17332 0.37636 0.92791 0.00000 Uiso 1.00 N193 N 0.13268 0.57756 0.08517 0.00000 Uiso 1.00 N194 N 0.17737 0.63218 0.09468 0.00000 Uiso 1.00 N195 N 0.87678 0.57848 0.93320 0.00000 Uiso 1.00 N196 N 0.83262 0.63345 0.92340 0.00000 Uiso 1.00 N197 N 0.43165 0.92983 0.13740 0.00000 Uiso 1.00 N198 N 0.37694 0.92015 0.18049 0.00000 Uiso 1.00 N199 N 0.43070 0.08156 0.88132 0.00000 Uiso 1.00 N200 N 0.37542 0.09020 0.83844 0.00000 Uiso 1.00 N201 N 0.58127 0.93083 0.88171 0.00000 Uiso 1.00 N202 N 0.63704 0.92137 0.83918 0.00000 Uiso 1.00 N203 N 0.58023 0.08176 0.13741 0.00000 Uiso 1.00 N204 N 0.63519 0.09185 0.18027 0.00000 Uiso 1.00 Cl205 Cl 1.00695 0.50931 1.00800 0.00000 Uiso 1.00 Cl206 Cl 0.50532 1.00984 1.01208 0.00000 Uiso 1.00 Cl207 Cl 1.00524 1.01328 1.49898 0.00000 Uiso 1.00 Fe208 Fe 0.35967 1.00769 1.01193 0.00000 Uiso 1.00 Fe209 Fe 1.00069 1.00578 1.64810 0.00000 Uiso 1.00 Fe210 Fe 1.00263 0.35994 1.00855 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 Fe1 N109 1.976 . S Fe1 N115 1.971 1_545 S Fe1 N159 1.985 . S Fe1 N161 1.972 1_545 S Fe1 Cl207 2.493 1_444 S Fe2 N111 1.965 1_545 S Fe2 N113 1.980 . S Fe2 N157 1.981 1_545 S Fe2 N163 1.980 . S Fe2 Cl207 2.487 1_544 S Fe3 N117 1.967 . S Fe3 N123 1.974 1_554 S Fe3 N167 1.971 . S Fe3 N169 1.978 1_554 S Fe3 Cl206 2.366 1_544 S Fe4 N119 1.968 1_554 S Fe4 N121 1.972 . S Fe4 N165 1.969 1_554 S Fe4 N171 1.974 . S Fe4 Cl206 2.497 1_554 S Fe5 N125 1.971 . S Fe5 N131 1.970 1_455 S Fe5 N175 1.968 . S Fe5 N177 1.963 1_455 S Fe5 Cl205 2.482 1_454 S Fe6 N127 1.970 1_455 S Fe6 N129 1.973 . S Fe6 N173 1.968 1_455 S Fe6 N179 1.964 . S Fe6 Cl205 2.479 1_455 S Fe7 N133 1.957 . S Fe7 N139 1.943 1_455 S Fe7 N183 1.942 . S Fe7 N185 1.967 1_455 S Fe7 Cl207 2.269 1_444 S Fe8 N135 1.984 1_455 S Fe8 N137 1.982 . S Fe8 N181 1.982 1_455 S Fe8 N187 1.985 . S Fe8 Cl207 2.584 1_454 S Fe9 N141 1.918 1_554 S Fe9 N147 1.957 . S Fe9 N191 1.918 1_554 S Fe9 N193 1.957 . S Fe9 Cl205 2.381 1_454 S Fe10 N143 1.899 . S Fe10 N145 1.917 1_554 S Fe10 N189 1.941 . S Fe10 N195 1.943 1_554 S Fe10 Cl205 2.452 1_554 S Fe11 N149 1.983 . S Fe11 N155 1.979 1_545 S Fe11 N199 1.986 . S Fe11 N201 1.980 1_545 S Fe11 Cl206 2.469 1_545 S Fe12 N151 1.976 1_545 S Fe12 N153 1.973 . S Fe12 N197 1.980 1_545 S Fe12 N203 1.975 . S Fe12 Cl206 2.360 1_544 S H13 C37 1.087 . S H14 C38 1.098 . S H15 C39 1.087 . S H16 C40 1.089 . S H17 C41 1.091 . S H18 C42 1.101 . S H19 C43 1.102 . S H20 C44 1.103 . S H21 C45 1.088 . S H22 C46 1.099 . S H23 C47 1.091 . S H24 C48 1.101 . S H25 C49 1.091 . S H26 C50 1.102 . S H27 C51 1.102 . S H28 C52 1.103 . S H29 C53 1.089 . S H30 C54 1.087 . S H31 C55 1.087 . S H32 C56 1.100 . S H33 C57 1.090 . S H34 C58 1.090 . S H35 C59 1.087 . S H36 C60 1.089 . S C37 C62 1.479 . S C37 C82 1.402 . D C38 C64 1.398 . S C38 C80 1.401 . D C39 C66 1.397 . D C39 C84 1.479 . S C40 C68 1.479 . D C40 C78 1.390 . S C41 C66 1.389 . S C41 C70 1.482 . D C42 C64 1.400 . D C42 C72 1.398 . S C43 C68 1.396 . S C43 C74 1.390 . D C44 C62 1.392 . D C44 C76 1.399 . S C45 C74 1.480 . S C45 C78 1.396 . D C46 C72 1.399 . D C46 C80 1.399 . S C47 C76 1.479 . D C47 C82 1.385 . S C48 C70 1.406 . S C48 C84 1.383 . D C49 C86 1.484 . D C49 C106 1.388 . S C50 C88 1.384 . D C50 C104 1.403 . S C51 C90 1.395 . S C51 C108 1.390 . D C52 C92 1.397 . S C52 C102 1.393 . D C53 C90 1.480 . D C53 C94 1.393 . S C54 C88 1.478 . S C54 C96 1.401 . D C55 C92 1.481 . D C55 C98 1.399 . S C56 C86 1.405 . S C56 C100 1.387 . D C57 C98 1.388 . D C57 C102 1.480 . S C58 C96 1.385 . S C58 C104 1.479 . D C59 C100 1.477 . S C59 C106 1.396 . D C60 C94 1.393 . D C60 C108 1.479 . S C61 C62 1.428 . S C61 N110 1.415 . D C61 N184 1.384 . S C63 C64 1.451 . S C63 N112 1.385 . D C63 N182 1.391 . S C65 C66 1.458 . S C65 N114 1.399 . D C65 N186 1.380 . S C67 C68 1.424 . S C67 N116 1.393 . D C67 N188 1.400 . S C69 C70 1.419 . S C69 N118 1.400 . S C69 N204 1.399 . D C71 C72 1.449 . S C71 N120 1.387 . S C71 N202 1.388 . D C73 C74 1.426 . S C73 N122 1.392 . S C73 N198 1.400 . D C75 C76 1.422 . S C75 N124 1.401 . S C75 N200 1.395 . D C77 C78 1.454 . S C77 N126 1.400 . D C77 N194 1.380 . S C79 C80 1.451 . S C79 N128 1.400 . S C79 N196 1.379 . D C81 C82 1.453 . S C81 N130 1.415 . S C81 N192 1.368 . D C83 C84 1.431 . S C83 N132 1.408 . D C83 N190 1.383 . S C85 C86 1.424 . S C85 N134 1.390 . D C85 N160 1.412 . S C87 C88 1.431 . S C87 N136 1.393 . D C87 N158 1.396 . S C89 C90 1.425 . S C89 N138 1.398 . D C89 N162 1.395 . S C91 C92 1.425 . S C91 N140 1.385 . D C91 N164 1.417 . S C93 C94 1.452 . S C93 N142 1.372 . S C93 N180 1.411 . D C95 C96 1.451 . S C95 N144 1.365 . S C95 N178 1.417 . D C97 C98 1.454 . S C97 N146 1.373 . S C97 N174 1.408 . D C99 C100 1.433 . S C99 N148 1.384 . S C99 N176 1.408 . D C101 C102 1.425 . S C101 N150 1.395 . S C101 N170 1.400 . D C103 C104 1.417 . S C103 N152 1.401 . D C103 N172 1.395 . S C105 C106 1.454 . S C105 N154 1.387 . D C105 N168 1.388 . S C107 C108 1.424 . S C107 N156 1.396 . S C107 N166 1.395 . D N109 N110 1.294 . S N109 N183 1.387 . S N111 Fe2 1.965 1_565 S N111 N112 1.318 . S N111 N181 1.370 . S N113 N114 1.304 . S N113 N185 1.377 . S N115 Fe1 1.971 1_565 S N115 N116 1.314 . S N115 N187 1.375 . S N117 N118 1.307 . D N117 N203 1.381 . S N119 Fe4 1.968 1_556 S N119 N120 1.313 . D N119 N201 1.369 . S N121 N122 1.312 . D N121 N197 1.376 . S N123 Fe3 1.974 1_556 S N123 N124 1.306 . D N123 N199 1.378 . S N125 N126 1.302 . S N125 N193 1.378 . S N127 Fe6 1.970 1_655 S N127 N128 1.305 . D N127 N195 1.378 . S N129 N130 1.293 . D N129 N191 1.387 . S N131 Fe5 1.970 1_655 S N131 N132 1.302 . S N131 N189 1.377 . S N133 N134 1.322 . S N133 N159 1.388 . S N135 Fe8 1.984 1_655 S N135 N136 1.314 . S N135 N157 1.373 . S N137 N138 1.311 . S N137 N161 1.372 . S N139 Fe7 1.943 1_655 S N139 N140 1.330 . S N139 N163 1.388 . S N141 Fe9 1.918 1_556 S N141 N142 1.333 . D N141 N179 1.389 . S N143 N144 1.340 . D N143 N177 1.392 . S N145 Fe10 1.917 1_556 S N145 N146 1.334 . D N145 N173 1.383 . S N147 N148 1.327 . D N147 N175 1.375 . S N149 N150 1.310 . D N149 N169 1.376 . S N151 Fe12 1.976 1_565 S N151 N152 1.306 . S N151 N171 1.375 . S N153 N154 1.315 . S N153 N167 1.372 . S N155 Fe11 1.979 1_565 S N155 N156 1.309 . D N155 N165 1.374 . S N157 Fe2 1.981 1_565 S N157 N158 1.309 . D N159 N160 1.295 . D N161 Fe1 1.972 1_565 S N161 N162 1.313 . D N163 N164 1.292 . D N165 Fe4 1.969 1_556 S N165 N166 1.309 . S N167 N168 1.315 . D N169 Fe3 1.978 1_556 S N169 N170 1.307 . S N171 N172 1.311 . D N173 Fe6 1.968 1_655 S N173 N174 1.295 . S N175 N176 1.298 . S N177 Fe5 1.963 1_655 S N177 N178 1.286 . S N179 N180 1.293 . S N181 Fe8 1.982 1_655 S N181 N182 1.312 . D N183 N184 1.330 . D N185 Fe7 1.967 1_655 S N185 N186 1.324 . D N187 N188 1.308 . D N189 N190 1.326 . D N191 Fe9 1.918 1_556 S N191 N192 1.335 . S N193 N194 1.325 . D N195 Fe10 1.943 1_556 S N195 N196 1.324 . S N197 Fe12 1.980 1_565 S N197 N198 1.306 . S N199 N200 1.309 . S N201 Fe11 1.980 1_565 S N201 N202 1.314 . S N203 N204 1.308 . S Cl205 Fe5 2.482 1_656 S Cl205 Fe9 2.381 1_656 S Cl205 Fe10 2.452 1_556 S Cl205 Fe6 2.479 1_655 S Cl206 Fe3 2.366 1_566 S Cl206 Fe12 2.360 1_566 S Cl206 Fe4 2.497 1_556 S Cl206 Fe11 2.469 1_565 S Cl207 Fe1 2.493 1_666 S Cl207 Fe7 2.269 1_666 S Cl207 Fe2 2.487 1_566 S Cl207 Fe8 2.584 1_656 S