#------------------------------------------------------------------------------ #$Date: 2008-01-14 00:15:36 +0200 (Mon, 14 Jan 2008) $ #$Revision: 14 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/2012896.cif $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/ # # All data on this site have been placed in the public domain by the # contributors. # data_2012896 _journal_name_full 'Acta Crystallographica, Section C' _journal_year 2002 _journal_volume 58 _journal_page_first m443 _journal_page_last m444 _publ_section_title ; (5,10,15,20-Tetraphenylporphyrinato-\k^4^N)bis(L-valine-\kN methyl ester)iron(III) trifluoromethylsulfonate dichloromethane solvate ; loop_ _publ_author_name 'Kobeissi, Marwan' 'Toupet, Loic' 'Simonneaux, Gerard' _chemical_formula_moiety 'C56 H54 Fe N6 O4 + , C F3 O3 S - , C H2 Cl2' _chemical_formula_sum 'C58 H56 Cl2 F3 Fe N6 O7 S ' _chemical_formula_iupac '[Fe (C44 H28 N4) (C6 H13 N O2)2] C F3 O3 S , C H2 Cl2' _chemical_formula_weight 1164.90 _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P 1' _symmetry_space_group_name_Hall 'P 1' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' _cell_length_a 11.3660(2) _cell_length_b 14.4438(2) _cell_length_c 17.6675(2) _cell_angle_alpha 78.1480(10) _cell_angle_beta 87.0160(10) _cell_angle_gamma 75.4850(10) _cell_volume 2748.01(7) _cell_formula_units_Z 2 _cell_measurement_temperature 120(2) _exptl_crystal_density_diffrn 1.408 _diffrn_ambient_temperature 293(2) loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_calc_flag _atom_site_refinement_flags _atom_site_occupancy _atom_site_disorder_assembly _atom_site_disorder_group _atom_site_type_symbol S1 0.10460(7) 0.26075(5) 0.49321(4) 0.02943(16) Uani d . 1 . . S S2 0.60857(8) 0.75677(5) -0.05624(5) 0.03372(17) Uani d . 1 . . S O9 0.0724(3) 0.28711(17) 0.56682(13) 0.0511(7) Uani d . 1 . . O O10 0.0924(2) 0.16627(14) 0.48557(13) 0.0449(6) Uani d . 1 . . O O11 0.21169(19) 0.28634(17) 0.45824(13) 0.0359(5) Uani d . 1 . . O O12 0.6113(3) 0.65631(15) -0.02635(15) 0.0651(9) Uani d . 1 . . O O13 0.5637(2) 0.79608(16) -0.13396(13) 0.0471(6) Uani d . 1 . . O O14 0.7146(2) 0.7867(2) -0.03975(17) 0.0562(7) Uani d . 1 . . O C117 -0.0137(3) 0.3443(2) 0.4302(2) 0.0412(8) Uani d . 1 . . C C118 0.4940(3) 0.8226(2) 0.0014(2) 0.0372(7) Uani d . 1 . . C F1 -0.12462(19) 0.33607(18) 0.45227(19) 0.0773(8) Uani d . 1 . . F F2 0.0020(2) 0.32956(15) 0.35693(13) 0.0637(7) Uani d . 1 . . F F3 -0.01169(18) 0.43663(12) 0.42765(13) 0.0490(5) Uani d . 1 . . F F4 0.3847(2) 0.80757(18) -0.00734(18) 0.0740(8) Uani d . 1 . . F F5 0.5224(2) 0.79712(16) 0.07635(12) 0.0610(6) Uani d . 1 . . F F6 0.48325(17) 0.91824(12) -0.01999(12) 0.0444(5) Uani d . 1 . . F Cl1 0.33337(8) 0.35856(5) 0.20240(4) 0.03885(18) Uani d . 1 . . Cl Cl2 0.43929(8) 0.42109(6) 0.32392(5) 0.0447(2) Uani d . 1 . . Cl Cl3 0.83333(7) 0.84265(5) -0.30816(4) 0.03554(17) Uani d . 1 . . Cl Cl4 0.92633(9) 0.90497(6) -0.18110(5) 0.0445(2) Uani d . 1 . . Cl C119 0.3522(3) 0.3455(3) 0.30319(18) 0.0433(8) Uani d . 1 . . C H11A 0.2730 0.3614 0.3273 0.052 Uiso calc R 1 . . H H11B 0.3914 0.2781 0.3250 0.052 Uiso calc R 1 . . H C120 0.8441(3) 0.8282(2) -0.20670(18) 0.0391(7) Uani d . 1 . . C H12A 0.7630 0.8425 -0.1849 0.047 Uiso calc R 1 . . H H12B 0.8837 0.7609 -0.1849 0.047 Uiso calc R 1 . . H Fe1 0.16886(3) -0.13878(2) 0.51745(2) 0.01256(7) Uani d . 1 . . Fe Fe61 0.66800(3) 0.35721(2) 0.01667(2) 0.01247(7) Uani d . 1 . . Fe O1 0.11604(18) -0.40445(14) 0.53629(12) 0.0298(4) Uani d . 1 . . O O2 0.29694(19) -0.48981(14) 0.58880(13) 0.0343(5) Uani d . 1 . . O O3 0.44295(17) -0.07664(15) 0.38572(12) 0.0304(4) Uani d . 1 . . O O4 0.3736(2) -0.11334(15) 0.28053(12) 0.0354(5) Uani d . 1 . . O O61 0.60789(18) 0.09221(14) 0.05646(12) 0.0313(4) Uani d . 1 . . O O62 0.79407(18) 0.01155(14) 0.10214(12) 0.0316(4) Uani d . 1 . . O O63 0.93745(18) 0.39906(15) -0.12863(12) 0.0317(4) Uani d . 1 . . O O64 0.8561(2) 0.36407(16) -0.23024(12) 0.0380(5) Uani d . 1 . . O N1 0.27236(18) -0.23745(14) 0.46221(11) 0.0143(4) Uani d . 1 . . N N2 0.02541(19) -0.13033(14) 0.45264(12) 0.0145(4) Uani d . 1 . . N N3 0.06455(19) -0.04180(15) 0.57338(11) 0.0150(4) Uani d . 1 . . N N4 0.31181(19) -0.14755(15) 0.58249(11) 0.0147(4) Uani d . 1 . . N N5 0.12005(19) -0.24685(15) 0.59548(12) 0.0173(4) Uani d . 1 . . N H5A 0.0883 -0.2212 0.6366 0.021 Uiso calc R 1 . . H H5B 0.0595 -0.2627 0.5741 0.021 Uiso calc R 1 . . H N6 0.21365(19) -0.02718(15) 0.44201(11) 0.0156(4) Uani d . 1 . . N H6A 0.1566 0.0277 0.4454 0.019 Uiso calc R 1 . . H H6B 0.2843 -0.0200 0.4578 0.019 Uiso calc R 1 . . H N61 0.77127(18) 0.25143(14) -0.03099(12) 0.0138(4) Uani d . 1 . . N N62 0.52430(18) 0.35733(14) -0.04450(11) 0.0141(4) Uani d . 1 . . N N63 0.56270(18) 0.46111(15) 0.06621(11) 0.0137(4) Uani d . 1 . . N N64 0.81057(19) 0.35711(15) 0.07877(12) 0.0159(4) Uani d . 1 . . N N65 0.62030(19) 0.25658(15) 0.10285(12) 0.0166(4) Uani d . 1 . . N H65A 0.5924 0.2867 0.1424 0.020 Uiso calc R 1 . . H H65B 0.5572 0.2395 0.0856 0.020 Uiso calc R 1 . . H N66 0.71416(19) 0.45989(15) -0.06684(11) 0.0158(4) Uani d . 1 . . N H66A 0.6606 0.5171 -0.0651 0.019 Uiso calc R 1 . . H H66B 0.7874 0.4659 -0.0546 0.019 Uiso calc R 1 . . H C1 0.3940(2) -0.28405(17) 0.47522(14) 0.0153(5) Uani d . 1 . . C C2 0.4350(3) -0.34940(19) 0.42258(15) 0.0210(6) Uani d . 1 . . C H2 0.5130 -0.3887 0.4195 0.025 Uiso calc R 1 . . H C3 0.3381(2) -0.34272(19) 0.37831(15) 0.0215(6) Uani d . 1 . . C H3 0.3373 -0.3766 0.3390 0.026 Uiso calc R 1 . . H C4 0.2372(2) -0.27388(18) 0.40312(14) 0.0165(5) Uani d . 1 . . C C5 0.1220(2) -0.24666(19) 0.36997(15) 0.0187(5) Uani d . 1 . . C C6 0.0246(2) -0.17904(18) 0.39332(14) 0.0167(5) Uani d . 1 . . C C7 -0.0926(2) -0.14993(19) 0.35779(15) 0.0202(5) Uani d . 1 . . C H7 -0.1155 -0.1726 0.3166 0.024 Uiso calc R 1 . . H C8 -0.1645(2) -0.08300(19) 0.39519(14) 0.0193(5) Uani d . 1 . . C H8 -0.2455 -0.0512 0.3848 0.023 Uiso calc R 1 . . H C9 -0.0897(2) -0.07131(18) 0.45428(14) 0.0158(5) Uani d . 1 . . C C10 -0.1308(2) -0.00625(17) 0.50504(14) 0.0145(5) Uani d . 1 . . C C11 -0.0560(2) 0.00575(18) 0.56071(14) 0.0152(5) Uani d . 1 . . C C12 -0.0977(2) 0.06956(18) 0.61423(15) 0.0175(5) Uani d . 1 . . C H12 -0.1760 0.1081 0.6177 0.021 Uiso calc R 1 . . H C13 -0.0015(2) 0.06296(19) 0.65861(15) 0.0188(5) Uani d . 1 . . C H13 -0.0008 0.0967 0.6981 0.023 Uiso calc R 1 . . H C14 0.1001(2) -0.00634(18) 0.63318(14) 0.0175(5) Uani d . 1 . . C C15 0.2152(2) -0.0311(2) 0.66561(15) 0.0197(5) Uani d . 1 . . C C16 0.3128(2) -0.09822(19) 0.64110(14) 0.0180(5) Uani d . 1 . . C C17 0.4317(2) -0.1256(2) 0.67524(15) 0.0222(6) Uani d . 1 . . C H17 0.4555 -0.1025 0.7159 0.027 Uiso calc R 1 . . H C18 0.5024(2) -0.1913(2) 0.63692(15) 0.0205(5) Uani d . 1 . . C H18 0.5840 -0.2222 0.6466 0.025 Uiso calc R 1 . . H C19 0.4284(2) -0.20439(18) 0.57862(13) 0.0145(5) Uani d . 1 . . C C20 0.4693(2) -0.26931(18) 0.52963(14) 0.0165(5) Uani d . 1 . . C C21 0.1039(2) -0.2943(2) 0.30539(16) 0.0233(6) Uani d . 1 . . C C22 0.1001(3) -0.2430(2) 0.22867(16) 0.0331(7) Uani d . 1 . . C H22 0.1058 -0.1785 0.2178 0.040 Uiso calc R 1 . . H C23 0.0876(3) -0.2897(3) 0.16838(18) 0.0445(9) Uani d . 1 . . C H23 0.0854 -0.2560 0.1174 0.053 Uiso calc R 1 . . H C24 0.0787(3) -0.3846(3) 0.1841(2) 0.0455(10) Uani d . 1 . . C H24 0.0709 -0.4154 0.1440 0.055 Uiso calc R 1 . . H C25 0.0813(3) -0.4342(3) 0.2598(2) 0.0440(9) Uani d . 1 . . C H25 0.0745 -0.4984 0.2702 0.053 Uiso calc R 1 . . H C26 0.0940(3) -0.3901(2) 0.32090(19) 0.0322(7) Uani d . 1 . . C H26 0.0959 -0.4246 0.3716 0.039 Uiso calc R 1 . . H C27 -0.2588(2) 0.0538(2) 0.49792(14) 0.0188(5) Uani d . 1 . . C C28 -0.3565(3) 0.0106(3) 0.51213(17) 0.0300(7) Uani d . 1 . . C H28 -0.3421 -0.0569 0.5267 0.036 Uiso calc R 1 . . H C29 -0.4753(3) 0.0674(3) 0.5048(2) 0.0454(10) Uani d . 1 . . C H29 -0.5401 0.0381 0.5144 0.054 Uiso calc R 1 . . H C30 -0.4969(3) 0.1683(3) 0.48304(19) 0.0503(11) Uani d . 1 . . C H30 -0.5763 0.2065 0.4775 0.060 Uiso calc R 1 . . H C31 -0.4009(3) 0.2115(3) 0.46966(17) 0.0450(9) Uani d . 1 . . C H31 -0.4156 0.2790 0.4558 0.054 Uiso calc R 1 . . H C32 -0.2818(3) 0.1547(2) 0.47677(15) 0.0268(6) Uani d . 1 . . C H32 -0.2174 0.1845 0.4673 0.032 Uiso calc R 1 . . H C33 0.2352(2) 0.0194(2) 0.72786(17) 0.0278(7) Uani d . 1 . . C C34 0.2387(3) -0.0247(3) 0.80485(18) 0.0416(8) Uani d . 1 . . C H34 0.2319 -0.0887 0.8199 0.050 Uiso calc R 1 . . H C35 0.2530(3) 0.0296(4) 0.8609(2) 0.0567(12) Uani d . 1 . . C H35 0.2542 0.0015 0.9132 0.068 Uiso calc R 1 . . H C36 0.2652(3) 0.1243(3) 0.8377(3) 0.0590(13) Uani d . 1 . . C H36 0.2757 0.1588 0.8748 0.071 Uiso calc R 1 . . H C37 0.2622(3) 0.1671(3) 0.7625(3) 0.0549(12) Uani d . 1 . . C H37 0.2704 0.2308 0.7479 0.066 Uiso calc R 1 . . H C38 0.2468(3) 0.1162(2) 0.7063(2) 0.0396(8) Uani d . 1 . . C H38 0.2442 0.1462 0.6543 0.048 Uiso calc R 1 . . H C39 0.5979(2) -0.32912(19) 0.53677(14) 0.0181(5) Uani d . 1 . . C C40 0.6937(2) -0.2862(2) 0.51069(16) 0.0236(6) Uani d . 1 . . C H40 0.6778 -0.2205 0.4873 0.028 Uiso calc R 1 . . H C41 0.8128(3) -0.3420(2) 0.51979(18) 0.0316(7) Uani d . 1 . . C H41 0.8764 -0.3129 0.5029 0.038 Uiso calc R 1 . . H C42 0.8382(3) -0.4398(2) 0.55346(18) 0.0342(7) Uani d . 1 . . C H42 0.9183 -0.4764 0.5593 0.041 Uiso calc R 1 . . H C43 0.7433(3) -0.4831(2) 0.57856(18) 0.0332(7) Uani d . 1 . . C H43 0.7597 -0.5491 0.6011 0.040 Uiso calc R 1 . . H C44 0.6234(3) -0.4278(2) 0.57001(16) 0.0262(6) Uani d . 1 . . C H44 0.5601 -0.4573 0.5867 0.031 Uiso calc R 1 . . H C45 0.2109(2) -0.33925(17) 0.62553(14) 0.0175(5) Uani d . 1 . . C H45 0.2918 -0.3267 0.6172 0.021 Uiso calc R 1 . . H C46 0.1977(2) -0.3794(2) 0.71213(15) 0.0263(6) Uani d . 1 . . C H46 0.2646 -0.4375 0.7265 0.032 Uiso calc R 1 . . H C47 0.0785(3) -0.4115(2) 0.7305(2) 0.0423(8) Uani d . 1 . . C H47A 0.0741 -0.4368 0.7849 0.051 Uiso calc R 1 . . H H47B 0.0761 -0.4614 0.7024 0.051 Uiso calc R 1 . . H H47C 0.0107 -0.3566 0.7155 0.051 Uiso calc R 1 . . H C48 0.2114(3) -0.3061(2) 0.75978(16) 0.0365(7) Uani d . 1 . . C H48A 0.2033 -0.3326 0.8137 0.044 Uiso calc R 1 . . H H48B 0.1495 -0.2468 0.7452 0.044 Uiso calc R 1 . . H H48C 0.2900 -0.2927 0.7505 0.044 Uiso calc R 1 . . H C49 0.2015(2) -0.41309(18) 0.57750(15) 0.0228(5) Uani d . 1 . . C C50 0.2923(4) -0.5676(2) 0.5487(2) 0.0512(9) Uani d . 1 . . C H50A 0.3644 -0.6195 0.5602 0.061 Uiso calc R 1 . . H H50B 0.2873 -0.5424 0.4940 0.061 Uiso calc R 1 . . H H50C 0.2222 -0.5920 0.5656 0.061 Uiso calc R 1 . . H C51 0.2270(2) -0.03422(17) 0.35948(13) 0.0191(5) Uani d . 1 . . C H51 0.1814 -0.0803 0.3506 0.023 Uiso calc R 1 . . H C52 0.1795(2) 0.06307(18) 0.30258(14) 0.0226(5) Uani d . 1 . . C H52 0.1964 0.0501 0.2503 0.027 Uiso calc R 1 . . H C53 0.0418(3) 0.0978(2) 0.30982(18) 0.0318(6) Uani d . 1 . . C H53A 0.0048 0.0466 0.3044 0.038 Uiso calc R 1 . . H H53B 0.0121 0.1541 0.2700 0.038 Uiso calc R 1 . . H H53C 0.0219 0.1145 0.3596 0.038 Uiso calc R 1 . . H C54 0.2437(3) 0.14126(19) 0.31074(17) 0.0268(6) Uani d . 1 . . C H54A 0.3298 0.1168 0.3056 0.032 Uiso calc R 1 . . H H54B 0.2261 0.1581 0.3606 0.032 Uiso calc R 1 . . H H54C 0.2156 0.1981 0.2712 0.032 Uiso calc R 1 . . H C55 0.3606(3) -0.07699(18) 0.34505(15) 0.0246(5) Uani d . 1 . . C C56 0.4962(3) -0.1604(2) 0.2619(2) 0.0474(9) Uani d . 1 . . C H56A 0.4960 -0.1842 0.2150 0.057 Uiso calc R 1 . . H H56B 0.5285 -0.2140 0.3033 0.057 Uiso calc R 1 . . H H56C 0.5457 -0.1143 0.2550 0.057 Uiso calc R 1 . . H C61 0.8937(2) 0.20689(18) -0.01715(14) 0.0156(5) Uani d . 1 . . C C62 0.9354(2) 0.13577(19) -0.06506(15) 0.0197(5) Uani d . 1 . . C H62 1.0135 0.0962 -0.0663 0.024 Uiso calc R 1 . . H C63 0.8390(2) 0.13722(19) -0.10825(15) 0.0197(5) Uani d . 1 . . C H63 0.8388 0.0995 -0.1450 0.024 Uiso calc R 1 . . H C64 0.7381(2) 0.20820(17) -0.08610(14) 0.0160(5) Uani d . 1 . . C C65 0.6216(2) 0.22976(18) -0.11829(14) 0.0171(5) Uani d . 1 . . C C66 0.5242(2) 0.30049(18) -0.09890(14) 0.0165(5) Uani d . 1 . . C C67 0.4066(2) 0.32688(19) -0.13466(15) 0.0202(5) Uani d . 1 . . C H67 0.3834 0.2997 -0.1731 0.024 Uiso calc R 1 . . H C68 0.3356(2) 0.39888(19) -0.10203(14) 0.0190(5) Uani d . 1 . . C H68 0.2547 0.4302 -0.1138 0.023 Uiso calc R 1 . . H C69 0.4094(2) 0.41768(18) -0.04562(14) 0.0157(5) Uani d . 1 . . C C70 0.3671(2) 0.48740(18) 0.00032(14) 0.0151(5) Uani d . 1 . . C C71 0.4419(2) 0.50563(17) 0.05326(13) 0.0145(5) Uani d . 1 . . C C72 0.3989(2) 0.57427(18) 0.10325(14) 0.0166(5) Uani d . 1 . . C H72 0.3199 0.6118 0.1063 0.020 Uiso calc R 1 . . H C73 0.4958(2) 0.57353(19) 0.14490(15) 0.0188(5) Uani d . 1 . . C H73 0.4962 0.6112 0.1816 0.023 Uiso calc R 1 . . H C74 0.5979(2) 0.50374(18) 0.12187(14) 0.0162(5) Uani d . 1 . . C C75 0.7137(2) 0.48490(18) 0.15233(14) 0.0174(5) Uani d . 1 . . C C76 0.8121(2) 0.41484(19) 0.13133(14) 0.0174(5) Uani d . 1 . . C C77 0.9304(2) 0.3920(2) 0.16497(15) 0.0216(6) Uani d . 1 . . C H77 0.9544 0.4218 0.2014 0.026 Uiso calc R 1 . . H C78 1.0007(2) 0.3188(2) 0.13356(15) 0.0209(5) Uani d . 1 . . C H78 1.0816 0.2877 0.1453 0.025 Uiso calc R 1 . . H C79 0.9263(2) 0.29806(18) 0.07853(14) 0.0151(5) Uani d . 1 . . C C80 0.9673(2) 0.22677(18) 0.03517(14) 0.0162(5) Uani d . 1 . . C C81 0.6032(2) 0.17568(19) -0.17786(15) 0.0188(5) Uani d . 1 . . C C82 0.6025(3) 0.2181(2) -0.25672(16) 0.0271(6) Uani d . 1 . . C H82 0.6133 0.2810 -0.2721 0.033 Uiso calc R 1 . . H C83 0.5856(3) 0.1669(2) -0.31201(17) 0.0331(7) Uani d . 1 . . C H83 0.5841 0.1960 -0.3642 0.040 Uiso calc R 1 . . H C84 0.5713(3) 0.0736(2) -0.29014(18) 0.0333(7) Uani d . 1 . . C H84 0.5615 0.0391 -0.3274 0.040 Uiso calc R 1 . . H C85 0.5716(3) 0.0307(2) -0.21217(18) 0.0309(7) Uani d . 1 . . C H85 0.5607 -0.0322 -0.1973 0.037 Uiso calc R 1 . . H C86 0.5880(3) 0.0812(2) -0.15647(16) 0.0247(6) Uani d . 1 . . C H86 0.5889 0.0517 -0.1044 0.030 Uiso calc R 1 . . H C87 0.2391(2) 0.5465(2) -0.00858(14) 0.0190(5) Uani d . 1 . . C C88 0.1411(3) 0.5025(2) 0.00565(17) 0.0280(6) Uani d . 1 . . C H88 0.1557 0.4352 0.0217 0.034 Uiso calc R 1 . . H C89 0.0230(3) 0.5588(3) -0.00403(19) 0.0416(9) Uani d . 1 . . C H89 -0.0414 0.5290 0.0045 0.050 Uiso calc R 1 . . H C90 0.0000(3) 0.6597(3) -0.02640(19) 0.0519(11) Uani d . 1 . . C H90 -0.0795 0.6975 -0.0322 0.062 Uiso calc R 1 . . H C91 0.0953(3) 0.7030(3) -0.03985(17) 0.0409(9) Uani d . 1 . . C H91 0.0798 0.7706 -0.0547 0.049 Uiso calc R 1 . . H C92 0.2151(3) 0.6477(2) -0.03163(15) 0.0261(6) Uani d . 1 . . C H92 0.2789 0.6781 -0.0415 0.031 Uiso calc R 1 . . H C93 0.7335(2) 0.5442(2) 0.20835(16) 0.0207(5) Uani d . 1 . . C C94 0.7303(2) 0.5085(2) 0.28788(16) 0.0246(6) Uani d . 1 . . C H94 0.7169 0.4469 0.3064 0.029 Uiso calc R 1 . . H C95 0.7470(3) 0.5647(2) 0.33942(16) 0.0277(6) Uani d . 1 . . C H95 0.7448 0.5408 0.3924 0.033 Uiso calc R 1 . . H C96 0.7670(3) 0.6565(2) 0.31190(18) 0.0296(6) Uani d . 1 . . C H96 0.7777 0.6942 0.3466 0.035 Uiso calc R 1 . . H C97 0.7711(3) 0.6923(2) 0.23319(18) 0.0325(7) Uani d . 1 . . C H97 0.7856 0.7536 0.2150 0.039 Uiso calc R 1 . . H C98 0.7534(3) 0.6364(2) 0.18127(17) 0.0249(6) Uani d . 1 . . C H98 0.7550 0.6608 0.1283 0.030 Uiso calc R 1 . . H C99 1.0952(2) 0.16666(19) 0.04690(15) 0.0193(5) Uani d . 1 . . C C100 1.1925(2) 0.2084(2) 0.02247(16) 0.0246(6) Uani d . 1 . . C H100 1.1779 0.2725 -0.0047 0.029 Uiso calc R 1 . . H C101 1.3117(3) 0.1541(2) 0.03882(18) 0.0302(7) Uani d . 1 . . C H101 1.3763 0.1824 0.0234 0.036 Uiso calc R 1 . . H C102 1.3337(3) 0.0580(2) 0.07804(17) 0.0322(7) Uani d . 1 . . C H102 1.4130 0.0223 0.0897 0.039 Uiso calc R 1 . . H C103 1.2386(3) 0.0154(2) 0.09985(17) 0.0296(6) Uani d . 1 . . C H103 1.2539 -0.0496 0.1251 0.036 Uiso calc R 1 . . H C104 1.1191(2) 0.0692(2) 0.08421(15) 0.0234(5) Uani d . 1 . . C H104 1.0552 0.0399 0.0988 0.028 Uiso calc R 1 . . H C105 0.7113(2) 0.16478(17) 0.13523(13) 0.0179(5) Uani d . 1 . . C H105 0.7925 0.1759 0.1239 0.022 Uiso calc R 1 . . H C106 0.7005(3) 0.1323(2) 0.22361(15) 0.0284(6) Uani d . 1 . . C H106 0.7659 0.0735 0.2399 0.034 Uiso calc R 1 . . H C107 0.5802(3) 0.1054(3) 0.2472(2) 0.0434(9) Uani d . 1 . . C H10A 0.5708 0.0560 0.2207 0.052 Uiso calc R 1 . . H H10B 0.5143 0.1623 0.2337 0.052 Uiso calc R 1 . . H H10C 0.5798 0.0812 0.3020 0.052 Uiso calc R 1 . . H C108 0.7199(3) 0.2101(2) 0.26472(16) 0.0377(7) Uani d . 1 . . C H10D 0.7961 0.2252 0.2488 0.045 Uiso calc R 1 . . H H10E 0.7206 0.1862 0.3196 0.045 Uiso calc R 1 . . H H10F 0.6551 0.2678 0.2516 0.045 Uiso calc R 1 . . H C109 0.6968(2) 0.08659(18) 0.09266(16) 0.0242(5) Uani d . 1 . . C C110 0.7883(3) -0.0670(2) 0.0632(2) 0.0426(8) Uani d . 1 . . C H11C 0.8618 -0.1178 0.0731 0.051 Uiso calc R 1 . . H H11D 0.7793 -0.0421 0.0086 0.051 Uiso calc R 1 . . H H11E 0.7201 -0.0928 0.0825 0.051 Uiso calc R 1 . . H C111 0.7203(2) 0.44604(17) -0.14860(13) 0.0180(5) Uani d . 1 . . C H111 0.6718 0.3999 -0.1525 0.022 Uiso calc R 1 . . H C112 0.6717(2) 0.53999(19) -0.20848(15) 0.0243(5) Uani d . 1 . . C H112 0.6789 0.5218 -0.2593 0.029 Uiso calc R 1 . . H C113 0.5364(3) 0.5832(2) -0.19544(19) 0.0375(7) Uani d . 1 . . C H11F 0.5082 0.6413 -0.2338 0.045 Uiso calc R 1 . . H H11G 0.5251 0.5988 -0.1449 0.045 Uiso calc R 1 . . H H11H 0.4913 0.5364 -0.1995 0.045 Uiso calc R 1 . . H C114 0.7473(3) 0.6150(2) -0.21143(17) 0.0299(6) Uani d . 1 . . C H11I 0.7138 0.6723 -0.2494 0.036 Uiso calc R 1 . . H H11J 0.8297 0.5873 -0.2250 0.036 Uiso calc R 1 . . H H11K 0.7459 0.6322 -0.1617 0.036 Uiso calc R 1 . . H C115 0.8505(3) 0.40005(19) -0.16578(15) 0.0246(5) Uani d . 1 . . C C116 0.9776(3) 0.3184(3) -0.2545(2) 0.0514(10) Uani d . 1 . . C H11L 0.9721 0.2950 -0.3010 0.062 Uiso calc R 1 . . H H11M 1.0147 0.2647 -0.2145 0.062 Uiso calc R 1 . . H H11N 1.0259 0.3653 -0.2641 0.062 Uiso calc R 1 . . H loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 S1 0.0382(4) 0.0213(3) 0.0252(3) -0.0018(3) 0.0078(3) -0.0051(3) S2 0.0429(5) 0.0197(3) 0.0319(4) 0.0013(3) 0.0116(3) -0.0040(3) O9 0.086(2) 0.0358(12) 0.0294(11) -0.0090(13) 0.0191(12) -0.0143(10) O10 0.0728(18) 0.0185(10) 0.0400(12) -0.0094(10) 0.0227(12) -0.0061(9) O11 0.0227(11) 0.0462(13) 0.0381(11) -0.0043(9) 0.0048(9) -0.0136(10) O12 0.123(3) 0.0154(10) 0.0461(14) -0.0067(13) 0.0425(15) -0.0040(10) O13 0.0794(19) 0.0294(11) 0.0307(11) -0.0099(12) -0.0014(11) -0.0061(9) O14 0.0237(13) 0.0732(18) 0.0666(17) 0.0002(12) 0.0029(11) -0.0177(15) C117 0.0317(18) 0.0269(15) 0.066(2) -0.0029(12) -0.0048(15) -0.0165(15) C118 0.0375(18) 0.0240(13) 0.0521(19) -0.0084(12) 0.0172(14) -0.0155(13) F1 0.0286(12) 0.0603(15) 0.150(3) -0.0141(10) 0.0046(13) -0.0335(16) F2 0.0882(18) 0.0464(12) 0.0520(13) 0.0045(11) -0.0330(12) -0.0172(10) F3 0.0516(12) 0.0208(8) 0.0704(14) 0.0013(8) -0.0091(10) -0.0097(9) F4 0.0369(13) 0.0658(15) 0.133(2) -0.0277(11) 0.0299(13) -0.0397(16) F5 0.0987(19) 0.0452(11) 0.0374(11) -0.0136(12) 0.0247(11) -0.0158(9) F6 0.0471(12) 0.0214(8) 0.0638(13) -0.0038(8) 0.0132(9) -0.0156(9) Cl1 0.0523(5) 0.0322(4) 0.0313(4) -0.0153(3) 0.0063(3) -0.0004(3) Cl2 0.0583(6) 0.0273(4) 0.0465(4) -0.0086(4) -0.0098(4) -0.0028(3) Cl3 0.0396(4) 0.0321(4) 0.0323(4) -0.0103(3) 0.0050(3) 0.0002(3) Cl4 0.0603(6) 0.0270(4) 0.0423(4) -0.0060(4) -0.0095(4) -0.0013(3) C119 0.057(2) 0.0477(19) 0.0297(15) -0.0271(17) 0.0065(15) -0.0021(14) C120 0.0418(19) 0.0414(18) 0.0310(15) -0.0109(15) 0.0086(13) -0.0014(13) Fe1 0.01207(15) 0.01352(14) 0.01239(13) -0.00264(11) -0.00061(10) -0.00371(11) Fe61 0.01193(14) 0.01382(14) 0.01171(12) -0.00245(11) -0.00018(10) -0.00349(11) O1 0.0302(11) 0.0263(10) 0.0370(11) -0.0123(8) -0.0059(9) -0.0077(8) O2 0.0338(12) 0.0199(9) 0.0477(12) 0.0019(8) -0.0037(9) -0.0128(9) O3 0.0208(10) 0.0321(10) 0.0365(11) -0.0055(8) 0.0040(8) -0.0051(9) O4 0.0391(13) 0.0334(11) 0.0289(10) 0.0022(9) 0.0109(9) -0.0122(9) O61 0.0251(11) 0.0270(10) 0.0440(12) -0.0094(8) -0.0057(9) -0.0072(9) O62 0.0270(11) 0.0210(9) 0.0444(12) 0.0012(8) -0.0025(9) -0.0088(9) O63 0.0217(11) 0.0316(11) 0.0360(11) -0.0026(8) 0.0068(8) -0.0002(9) O64 0.0468(14) 0.0354(11) 0.0289(10) -0.0033(10) 0.0159(9) -0.0124(9) N1 0.0142(11) 0.0145(9) 0.0152(10) -0.0040(8) -0.0006(8) -0.0043(8) N2 0.0143(11) 0.0152(10) 0.0151(9) -0.0037(8) -0.0002(8) -0.0055(8) N3 0.0145(11) 0.0169(10) 0.0136(10) -0.0037(8) -0.0012(8) -0.0029(8) N4 0.0141(11) 0.0154(10) 0.0152(10) -0.0028(8) -0.0011(8) -0.0054(8) N5 0.0145(11) 0.0173(10) 0.0189(10) -0.0028(8) 0.0012(8) -0.0024(8) N6 0.0181(11) 0.0143(9) 0.0148(9) -0.0049(8) -0.0006(8) -0.0029(8) N61 0.0118(11) 0.0125(9) 0.0170(10) -0.0018(8) -0.0012(8) -0.0041(8) N62 0.0115(11) 0.0163(10) 0.0143(9) -0.0019(8) -0.0005(8) -0.0045(8) N63 0.0144(11) 0.0153(9) 0.0116(9) -0.0037(8) -0.0009(8) -0.0032(8) N64 0.0145(11) 0.0178(10) 0.0171(10) -0.0041(8) -0.0008(8) -0.0071(8) N65 0.0166(11) 0.0154(9) 0.0169(10) -0.0046(8) 0.0009(8) -0.0006(8) N66 0.0183(11) 0.0154(9) 0.0140(9) -0.0052(8) 0.0021(8) -0.0028(8) C1 0.0144(13) 0.0154(11) 0.0151(11) -0.0011(9) 0.0002(9) -0.0041(9) C2 0.0196(14) 0.0220(13) 0.0217(12) -0.0005(11) 0.0012(10) -0.0110(11) C3 0.0213(14) 0.0227(13) 0.0234(13) -0.0032(11) 0.0012(10) -0.0136(11) C4 0.0167(13) 0.0179(11) 0.0170(11) -0.0054(10) -0.0006(9) -0.0067(10) C5 0.0214(14) 0.0195(12) 0.0177(11) -0.0069(10) -0.0014(10) -0.0068(10) C6 0.0191(13) 0.0187(12) 0.0148(11) -0.0070(10) -0.0030(10) -0.0053(9) C7 0.0172(14) 0.0255(13) 0.0192(12) -0.0028(10) -0.0051(10) -0.0091(10) C8 0.0179(13) 0.0249(13) 0.0162(11) -0.0038(10) -0.0040(10) -0.0077(10) C9 0.0164(13) 0.0166(11) 0.0149(11) -0.0043(10) -0.0007(9) -0.0037(9) C10 0.0125(12) 0.0143(11) 0.0151(11) -0.0003(9) -0.0016(9) -0.0023(9) C11 0.0135(12) 0.0170(11) 0.0151(11) -0.0045(9) 0.0015(9) -0.0027(9) C12 0.0138(13) 0.0185(12) 0.0212(12) -0.0028(10) 0.0017(10) -0.0082(10) C13 0.0146(13) 0.0216(12) 0.0213(12) -0.0018(10) 0.0002(10) -0.0106(10) C14 0.0147(13) 0.0197(12) 0.0183(11) -0.0019(10) 0.0007(10) -0.0076(10) C15 0.0180(13) 0.0263(13) 0.0177(12) -0.0049(10) -0.0023(10) -0.0111(10) C16 0.0146(13) 0.0233(13) 0.0170(11) -0.0023(10) -0.0042(10) -0.0079(10) C17 0.0162(14) 0.0319(14) 0.0217(13) -0.0044(11) -0.0014(10) -0.0140(11) C18 0.0128(13) 0.0243(13) 0.0240(13) -0.0016(10) -0.0030(10) -0.0068(11) C19 0.0101(12) 0.0175(11) 0.0152(11) -0.0031(9) -0.0010(9) -0.0017(9) C20 0.0136(13) 0.0178(11) 0.0176(11) -0.0037(9) -0.0008(9) -0.0022(9) C21 0.0155(13) 0.0316(14) 0.0250(13) -0.0002(11) -0.0035(10) -0.0165(12) C22 0.0321(17) 0.0441(17) 0.0243(14) -0.0021(14) -0.0038(12) -0.0176(13) C23 0.0322(18) 0.076(3) 0.0253(15) 0.0038(16) -0.0056(13) -0.0300(17) C24 0.0275(17) 0.070(3) 0.049(2) 0.0015(16) -0.0064(14) -0.049(2) C25 0.0313(18) 0.048(2) 0.066(2) -0.0053(15) -0.0072(16) -0.0439(19) C26 0.0262(16) 0.0330(16) 0.0437(17) -0.0048(12) -0.0064(13) -0.0236(14) C27 0.0142(13) 0.0258(13) 0.0156(11) -0.0006(10) -0.0013(9) -0.0076(10) C28 0.0161(14) 0.0482(18) 0.0292(14) -0.0062(12) 0.0013(11) -0.0180(13) C29 0.0143(16) 0.087(3) 0.0378(18) -0.0054(17) -0.0043(13) -0.0268(19) C30 0.0245(18) 0.084(3) 0.0274(16) 0.0223(18) -0.0058(13) -0.0202(18) C31 0.047(2) 0.048(2) 0.0230(14) 0.0235(16) -0.0082(14) -0.0098(14) C32 0.0269(15) 0.0288(14) 0.0183(12) 0.0065(11) -0.0048(10) -0.0054(11) C33 0.0136(14) 0.0423(17) 0.0301(15) 0.0020(12) -0.0033(11) -0.0234(13) C34 0.0260(17) 0.072(2) 0.0275(15) -0.0039(16) -0.0055(13) -0.0202(16) C35 0.0223(18) 0.116(4) 0.0335(18) -0.005(2) 0.0024(14) -0.035(2) C36 0.029(2) 0.086(3) 0.074(3) 0.0003(19) -0.0066(18) -0.060(3) C37 0.039(2) 0.060(2) 0.078(3) 0.0038(17) -0.0219(19) -0.053(2) C38 0.0319(18) 0.0379(17) 0.054(2) 0.0014(14) -0.0107(15) -0.0300(16) C39 0.0143(13) 0.0222(12) 0.0178(12) -0.0021(10) -0.0016(10) -0.0068(10) C40 0.0183(14) 0.0280(13) 0.0265(13) -0.0064(11) -0.0012(10) -0.0086(11) C41 0.0151(14) 0.0465(18) 0.0367(16) -0.0068(13) 0.0047(12) -0.0186(14) C42 0.0166(15) 0.0471(19) 0.0351(16) 0.0068(13) -0.0068(12) -0.0161(14) C43 0.0233(16) 0.0339(16) 0.0330(15) 0.0099(12) -0.0039(12) -0.0056(13) C44 0.0215(15) 0.0247(13) 0.0273(13) 0.0020(11) 0.0011(11) -0.0039(11) C45 0.0138(12) 0.0165(10) 0.0203(11) -0.0027(9) 0.0010(9) -0.0011(9) C46 0.0215(14) 0.0257(13) 0.0215(12) 0.0028(10) 0.0041(10) 0.0060(10) C47 0.0335(19) 0.0384(17) 0.0441(19) -0.0077(14) 0.0122(14) 0.0118(15) C48 0.0409(18) 0.0461(18) 0.0170(12) 0.0009(14) -0.0010(12) -0.0078(12) C49 0.0230(14) 0.0170(11) 0.0279(13) -0.0066(10) 0.0032(10) -0.0024(10) C50 0.061(2) 0.0234(15) 0.073(3) -0.0038(15) 0.0013(19) -0.0259(17) C51 0.0217(13) 0.0197(11) 0.0150(10) -0.0046(9) 0.0028(9) -0.0026(9) C52 0.0246(14) 0.0225(12) 0.0167(11) -0.0039(10) -0.0003(10) 0.0030(9) C53 0.0212(15) 0.0307(14) 0.0372(15) -0.0021(11) -0.0047(12) 0.0034(12) C54 0.0254(15) 0.0203(12) 0.0312(14) -0.0058(11) 0.0033(11) 0.0021(11) C55 0.0287(15) 0.0195(12) 0.0215(12) -0.0024(10) 0.0070(11) -0.0009(10) C56 0.051(2) 0.0334(16) 0.051(2) -0.0003(15) 0.0304(17) -0.0118(15) C61 0.0128(12) 0.0169(11) 0.0170(11) -0.0024(9) -0.0003(9) -0.0045(9) C62 0.0152(13) 0.0193(12) 0.0245(13) -0.0003(10) 0.0005(10) -0.0091(10) C63 0.0192(14) 0.0197(12) 0.0213(12) -0.0017(10) 0.0015(10) -0.0110(10) C64 0.0190(13) 0.0149(11) 0.0156(11) -0.0044(10) -0.0001(9) -0.0060(9) C65 0.0205(13) 0.0178(11) 0.0158(11) -0.0058(10) -0.0013(10) -0.0076(9) C66 0.0162(13) 0.0173(11) 0.0186(11) -0.0063(10) -0.0008(10) -0.0064(10) C67 0.0176(14) 0.0265(13) 0.0190(12) -0.0037(11) -0.0041(10) -0.0109(11) C68 0.0165(13) 0.0244(13) 0.0173(11) -0.0036(10) -0.0039(10) -0.0075(10) C69 0.0141(13) 0.0192(12) 0.0144(11) -0.0054(10) -0.0011(9) -0.0026(9) C70 0.0118(12) 0.0175(11) 0.0153(11) -0.0029(9) 0.0013(9) -0.0026(9) C71 0.0137(12) 0.0145(11) 0.0149(11) -0.0024(9) 0.0028(9) -0.0041(9) C72 0.0155(13) 0.0187(11) 0.0157(11) -0.0018(10) -0.0009(9) -0.0065(9) C73 0.0159(13) 0.0206(12) 0.0209(12) -0.0030(10) -0.0011(10) -0.0080(10) C74 0.0141(13) 0.0195(12) 0.0160(11) -0.0032(9) 0.0007(9) -0.0072(9) C75 0.0147(13) 0.0196(12) 0.0198(12) -0.0029(10) -0.0019(9) -0.0092(10) C76 0.0146(13) 0.0238(12) 0.0158(11) -0.0053(10) -0.0010(9) -0.0075(10) C77 0.0131(13) 0.0331(14) 0.0228(13) -0.0057(11) -0.0014(10) -0.0149(11) C78 0.0130(13) 0.0291(14) 0.0217(12) -0.0028(11) -0.0022(10) -0.0101(11) C79 0.0097(12) 0.0204(12) 0.0150(11) -0.0022(9) -0.0021(9) -0.0045(9) C80 0.0120(12) 0.0178(11) 0.0178(11) -0.0019(9) 0.0012(9) -0.0037(9) C81 0.0161(13) 0.0231(12) 0.0201(12) -0.0037(10) -0.0005(10) -0.0122(10) C82 0.0329(16) 0.0287(14) 0.0229(13) -0.0088(12) -0.0001(11) -0.0110(11) C83 0.0317(17) 0.0479(18) 0.0218(13) -0.0067(14) 0.0018(12) -0.0160(13) C84 0.0286(16) 0.0417(17) 0.0362(16) -0.0034(13) -0.0018(12) -0.0288(14) C85 0.0315(17) 0.0266(14) 0.0396(17) -0.0063(12) -0.0060(13) -0.0173(13) C86 0.0250(15) 0.0237(13) 0.0265(13) -0.0030(11) -0.0068(11) -0.0097(11) C87 0.0147(13) 0.0260(13) 0.0145(11) 0.0021(10) -0.0038(9) -0.0076(10) C88 0.0178(14) 0.0411(16) 0.0288(14) -0.0043(12) -0.0011(11) -0.0182(13) C89 0.0145(15) 0.080(3) 0.0347(16) -0.0026(16) -0.0020(12) -0.0327(18) C90 0.0237(18) 0.089(3) 0.0300(16) 0.0239(18) -0.0093(13) -0.0264(18) C91 0.041(2) 0.0453(18) 0.0209(13) 0.0233(15) -0.0098(13) -0.0118(13) C92 0.0284(15) 0.0271(14) 0.0169(12) 0.0066(11) -0.0083(10) -0.0058(10) C93 0.0111(13) 0.0269(13) 0.0271(13) -0.0008(10) 0.0000(10) -0.0171(11) C94 0.0198(14) 0.0299(14) 0.0252(13) -0.0031(11) -0.0033(10) -0.0107(11) C95 0.0224(15) 0.0402(16) 0.0225(13) -0.0027(12) -0.0037(11) -0.0158(12) C96 0.0234(15) 0.0378(16) 0.0358(15) -0.0067(12) -0.0013(12) -0.0268(14) C97 0.0315(17) 0.0325(15) 0.0403(17) -0.0102(13) 0.0003(13) -0.0201(14) C98 0.0227(14) 0.0282(14) 0.0279(13) -0.0080(11) -0.0008(11) -0.0125(11) C99 0.0136(13) 0.0233(13) 0.0203(12) -0.0002(10) -0.0006(10) -0.0081(10) C100 0.0170(14) 0.0288(14) 0.0301(14) -0.0065(11) 0.0028(11) -0.0105(12) C101 0.0141(14) 0.0409(17) 0.0385(16) -0.0049(12) 0.0028(12) -0.0172(14) C102 0.0185(15) 0.0405(17) 0.0336(15) 0.0081(12) -0.0055(12) -0.0158(13) C103 0.0223(15) 0.0276(14) 0.0326(15) 0.0058(11) -0.0048(11) -0.0053(12) C104 0.0188(13) 0.0258(13) 0.0240(13) -0.0011(10) 0.0001(10) -0.0064(11) C105 0.0139(12) 0.0173(10) 0.0191(11) -0.0015(9) 0.0004(9) 0.0013(9) C106 0.0236(15) 0.0296(14) 0.0216(12) 0.0035(11) 0.0043(10) 0.0053(11) C107 0.0355(19) 0.0409(18) 0.0400(18) -0.0037(15) 0.0172(14) 0.0117(15) C108 0.0371(18) 0.0520(19) 0.0177(12) -0.0004(14) -0.0017(11) -0.0054(13) C109 0.0216(14) 0.0178(11) 0.0310(14) -0.0058(10) 0.0044(11) 0.0002(10) C110 0.047(2) 0.0213(14) 0.060(2) -0.0027(13) 0.0015(16) -0.0159(14) C111 0.0201(12) 0.0192(11) 0.0142(10) -0.0049(9) 0.0037(9) -0.0032(9) C112 0.0233(14) 0.0263(13) 0.0196(12) -0.0059(11) -0.0012(10) 0.0040(10) C113 0.0247(16) 0.0329(15) 0.0447(18) -0.0056(12) -0.0057(13) 0.0152(13) C114 0.0244(16) 0.0223(13) 0.0365(16) -0.0049(11) 0.0033(12) 0.0073(12) C115 0.0261(15) 0.0205(12) 0.0233(12) -0.0019(10) 0.0075(11) -0.0021(10) C116 0.062(2) 0.0354(17) 0.053(2) -0.0057(16) 0.0367(19) -0.0190(16) loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_2 _geom_bond_distance _geom_bond_publ_flag S1 O11 . 1.433(2) no S1 O9 . 1.433(2) no S1 O10 . 1.440(2) no S1 C117 . 1.815(3) no S2 O12 . 1.432(2) no S2 O14 . 1.440(3) no S2 O13 . 1.440(2) no S2 C118 . 1.810(3) no C117 F1 . 1.327(4) no C117 F3 . 1.331(3) no C117 F2 . 1.350(4) no C118 F6 . 1.331(3) no C118 F5 . 1.333(4) no C118 F4 . 1.336(4) no Cl1 C119 . 1.770(3) no Cl2 C119 . 1.746(3) no Cl3 C120 . 1.769(3) no Cl4 C120 . 1.754(3) no C119 H11A . 0.9700 no C119 H11B . 0.9700 no C120 H12A . 0.9700 no C120 H12B . 0.9700 no Fe1 N3 . 1.990(2) yes Fe1 N1 . 1.995(2) yes Fe1 N4 . 2.002(2) yes Fe1 N2 . 2.005(2) yes Fe1 N6 . 2.023(2) yes Fe1 N5 . 2.029(2) yes Fe61 N61 . 1.987(2) yes Fe61 N63 . 1.995(2) yes Fe61 N64 . 2.003(2) yes Fe61 N62 . 2.004(2) yes Fe61 N66 . 2.016(2) yes Fe61 N65 . 2.031(2) yes O1 C49 . 1.210(3) no O2 C49 . 1.332(3) no O2 C50 . 1.458(4) no O3 C55 . 1.211(3) no O4 C55 . 1.337(3) no O4 C56 . 1.443(4) no O61 C109 . 1.201(3) no O62 C109 . 1.330(3) no O62 C110 . 1.458(4) no O63 C115 . 1.210(3) no O64 C115 . 1.338(3) no O64 C116 . 1.458(4) no N1 C4 . 1.379(3) no N1 C1 . 1.385(3) no N2 C9 . 1.373(3) no N2 C6 . 1.379(3) no N3 C11 . 1.377(3) no N3 C14 . 1.383(3) no N4 C16 . 1.374(3) no N4 C19 . 1.379(3) no N5 C45 . 1.485(3) no N5 H5A . 0.9000 no N5 H5B . 0.9000 no N6 C51 . 1.480(3) no N6 H6A . 0.9000 no N6 H6B . 0.9000 no N61 C64 . 1.373(3) no N61 C61 . 1.390(3) no N62 C69 . 1.375(3) no N62 C66 . 1.387(3) no N63 C71 . 1.371(3) no N63 C74 . 1.386(3) no N64 C76 . 1.373(3) no N64 C79 . 1.377(3) no N65 C105 . 1.489(3) no N65 H65A . 0.9000 no N65 H65B . 0.9000 no N66 C111 . 1.494(3) no N66 H66A . 0.9000 no N66 H66B . 0.9000 no C1 C20 . 1.401(3) no C1 C2 . 1.438(3) no C2 C3 . 1.356(4) yes C2 H2 . 0.9300 no C3 C4 . 1.432(4) no C3 H3 . 0.9300 no C4 C5 . 1.393(4) no C5 C6 . 1.387(4) no C5 C21 . 1.495(3) no C6 C7 . 1.430(3) no C7 C8 . 1.360(4) yes C7 H7 . 0.9300 no C8 C9 . 1.441(3) no C8 H8 . 0.9300 no C9 C10 . 1.410(3) no C10 C11 . 1.397(3) no C10 C27 . 1.492(3) no C11 C12 . 1.435(3) no C12 C13 . 1.352(4) yes C12 H12 . 0.9300 no C13 C14 . 1.445(3) no C13 H13 . 0.9300 no C14 C15 . 1.388(4) no C15 C16 . 1.393(4) no C15 C33 . 1.493(4) no C16 C17 . 1.437(4) no C17 C18 . 1.353(4) yes C17 H17 . 0.9300 no C18 C19 . 1.434(4) no C18 H18 . 0.9300 no C19 C20 . 1.385(3) no C20 C39 . 1.497(4) no C21 C26 . 1.387(4) no C21 C22 . 1.402(4) no C22 C23 . 1.403(4) no C22 H22 . 0.9300 no C23 C24 . 1.370(5) no C23 H23 . 0.9300 no C24 C25 . 1.378(6) no C24 H24 . 0.9300 no C25 C26 . 1.392(4) no C25 H25 . 0.9300 no C26 H26 . 0.9300 no C27 C32 . 1.389(4) no C27 C28 . 1.392(4) no C28 C29 . 1.390(4) no C28 H28 . 0.9300 no C29 C30 . 1.389(6) no C29 H29 . 0.9300 no C30 C31 . 1.375(6) no C30 H30 . 0.9300 no C31 C32 . 1.393(4) no C31 H31 . 0.9300 no C32 H32 . 0.9300 no C33 C34 . 1.376(4) no C33 C38 . 1.409(5) no C34 C35 . 1.422(5) no C34 H34 . 0.9300 no C35 C36 . 1.383(6) no C35 H35 . 0.9300 no C36 C37 . 1.345(6) no C36 H36 . 0.9300 no C37 C38 . 1.392(5) no C37 H37 . 0.9300 no C38 H38 . 0.9300 no C39 C44 . 1.389(4) no C39 C40 . 1.396(4) no C40 C41 . 1.390(4) no C40 H40 . 0.9300 no C41 C42 . 1.378(5) no C41 H41 . 0.9300 no C42 C43 . 1.388(5) no C42 H42 . 0.9300 no C43 C44 . 1.394(4) no C43 H43 . 0.9300 no C44 H44 . 0.9300 no C45 C49 . 1.519(3) no C45 C46 . 1.535(3) no C45 H45 . 0.9800 no C46 C48 . 1.522(4) no C46 C47 . 1.538(4) no C46 H46 . 0.9800 no C47 H47A . 0.9600 no C47 H47B . 0.9600 no C47 H47C . 0.9600 no C48 H48A . 0.9600 no C48 H48B . 0.9600 no C48 H48C . 0.9600 no C50 H50A . 0.9600 no C50 H50B . 0.9600 no C50 H50C . 0.9600 no C51 C55 . 1.518(4) no C51 C52 . 1.540(3) no C51 H51 . 0.9800 no C52 C54 . 1.523(4) no C52 C53 . 1.526(4) no C52 H52 . 0.9800 no C53 H53A . 0.9600 no C53 H53B . 0.9600 no C53 H53C . 0.9600 no C54 H54A . 0.9600 no C54 H54B . 0.9600 no C54 H54C . 0.9600 no C56 H56A . 0.9600 no C56 H56B . 0.9600 no C56 H56C . 0.9600 no C61 C80 . 1.395(3) no C61 C62 . 1.438(3) no C62 C63 . 1.360(4) yes C62 H62 . 0.9300 no C63 C64 . 1.432(3) no C63 H63 . 0.9300 no C64 C65 . 1.404(4) no C65 C66 . 1.387(4) no C65 C81 . 1.485(3) no C66 C67 . 1.436(4) no C67 C68 . 1.357(4) yes C67 H67 . 0.9300 no C68 C69 . 1.443(3) no C68 H68 . 0.9300 no C69 C70 . 1.399(3) no C70 C71 . 1.401(3) no C70 C87 . 1.488(3) no C71 C72 . 1.440(3) no C72 C73 . 1.353(4) yes C72 H72 . 0.9300 no C73 C74 . 1.436(4) no C73 H73 . 0.9300 no C74 C75 . 1.389(4) no C75 C76 . 1.398(4) no C75 C93 . 1.494(3) no C76 C77 . 1.432(4) no C77 C78 . 1.355(4) yes C77 H77 . 0.9300 no C78 C79 . 1.443(3) no C78 H78 . 0.9300 no C79 C80 . 1.382(3) no C80 C99 . 1.495(4) no C81 C86 . 1.391(4) no C81 C82 . 1.402(4) no C82 C83 . 1.387(4) no C82 H82 . 0.9300 no C83 C84 . 1.372(5) no C83 H83 . 0.9300 no C84 C85 . 1.390(5) no C84 H84 . 0.9300 no C85 C86 . 1.385(4) no C85 H85 . 0.9300 no C86 H86 . 0.9300 no C87 C92 . 1.394(4) no C87 C88 . 1.403(4) no C88 C89 . 1.383(4) no C88 H88 . 0.9300 no C89 C90 . 1.390(6) no C89 H89 . 0.9300 no C90 C91 . 1.368(6) no C90 H90 . 0.9300 no C91 C92 . 1.394(4) no C91 H91 . 0.9300 no C92 H92 . 0.9300 no C93 C98 . 1.390(4) no C93 C94 . 1.396(4) no C94 C95 . 1.386(4) no C94 H94 . 0.9300 no C95 C96 . 1.386(4) no C95 H95 . 0.9300 no C96 C97 . 1.383(5) no C96 H96 . 0.9300 no C97 C98 . 1.393(4) no C97 H97 . 0.9300 no C98 H98 . 0.9300 no C99 C104 . 1.391(4) no C99 C100 . 1.397(4) no C100 C101 . 1.396(4) no C100 H100 . 0.9300 no C101 C102 . 1.384(5) no C101 H101 . 0.9300 no C102 C103 . 1.375(4) no C102 H102 . 0.9300 no C103 C104 . 1.395(4) no C103 H103 . 0.9300 no C104 H104 . 0.9300 no C105 C109 . 1.524(4) no C105 C106 . 1.543(3) no C105 H105 . 0.9800 no C106 C108 . 1.521(4) no C106 C107 . 1.528(4) no C106 H106 . 0.9800 no C107 H10A . 0.9600 no C107 H10B . 0.9600 no C107 H10C . 0.9600 no C108 H10D . 0.9600 no C108 H10E . 0.9600 no C108 H10F . 0.9600 no C110 H11C . 0.9600 no C110 H11D . 0.9600 no C110 H11E . 0.9600 no C111 C115 . 1.505(4) no C111 C112 . 1.537(3) no C111 H111 . 0.9800 no C112 C113 . 1.531(4) no C112 C114 . 1.534(4) no C112 H112 . 0.9800 no C113 H11F . 0.9600 no C113 H11G . 0.9600 no C113 H11H . 0.9600 no C114 H11I . 0.9600 no C114 H11J . 0.9600 no C114 H11K . 0.9600 no C116 H11L . 0.9600 no C116 H11M . 0.9600 no C116 H11N . 0.9600 no