data_2200526 _journal_name_full 'Acta Crystallographica, Section E' _journal_year 2001 _journal_volume 57 _journal_page_first m413 _journal_page_last m415 _publ_section_title ; 2,4,6-Tris(1'-phenylthio-1-ferrocenyl)boroxin ; loop_ _publ_author_name 'Hua, Duy H.' 'McGill, James W.' 'Robinson, Paul D.' 'Meyers, Cal Y.' _chemical_formula_moiety 'C48 H39 B3 Fe3 O3 S3' _chemical_formula_sum 'C48 H39 B3 Fe3 O3 S3' _chemical_formula_iupac '[Fe3 (C15 H12 B3 O3) (C11 H9 S)3]' _chemical_formula_weight 959.98 _chemical_melting_point '404-406' _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 17.501(4) _cell_length_b 18.875(5) _cell_length_c 14.999(4) _cell_angle_alpha 113.137(19) _cell_angle_beta 101.89(2) _cell_angle_gamma 74.30(2) _cell_volume 4358.4(19) _cell_formula_units_Z 4 _cell_measurement_temperature 296 _exptl_crystal_density_diffrn 1.463 _diffrn_ambient_temperature 296 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 Fe1 .29685(7) 1.06919(6) .87315(8) .0471(3) Uani d . 1 . . Fe Fe2 .47392(7) .65657(6) .72540(9) .0492(3) Uani d . 1 . . Fe Fe3 .62170(7) .88341(7) .55256(9) .0497(3) Uani d . 1 . . Fe S1 .33682(15) .93442(14) .65159(16) .0696(7) Uani d . 1 . . S S2 .49139(14) .65204(14) .50676(18) .0638(7) Uani d . 1 . . S S3 .73295(16) .77355(15) .37595(18) .0737(7) Uani d . 1 . . S O1 .5161(3) .9637(3) .8049(4) .0507(14) Uani d . 1 . . O O2 .4739(3) .8787(3) .8586(3) .0491(14) Uani d . 1 . . O O3 .5778(3) .8279(3) .7552(4) .0519(15) Uani d . 1 . . O B1 .4684(6) .9526(6) .8588(7) .044(2) Uani d . 1 . . B B2 .5312(6) .8160(5) .8096(7) .046(3) Uani d . 1 . . B B3 .5721(6) .9014(6) .7544(7) .048(3) Uani d . 1 . . B C1 .4118(5) 1.0249(5) .9210(5) .046(2) Uani d . 1 . . C C2 .4030(5) 1.1039(5) .9291(6) .054(2) Uani d . 1 . . C C3 .3443(5) 1.1524(5) .9898(6) .061(3) Uani d . 1 . . C C4 .3147(5) 1.1056(5) 1.0217(6) .062(3) Uani d . 1 . . C C5 .3559(5) 1.0269(5) .9783(5) .052(2) Uani d . 1 . . C C6 .2704(5) 1.0093(5) .7288(5) .050(2) Uani d . 1 . . C C7 .2581(5) 1.0910(5) .7472(6) .061(3) Uani d . 1 . . C C8 .2011(5) 1.1319(5) .8138(6) .064(3) Uani d . 1 . . C C9 .1777(5) 1.0766(6) .8359(6) .066(3) Uani d . 1 . . C C10 .2195(5) 1.0006(5) .7844(6) .057(2) Uani d . 1 . . C C11 .5439(5) .7343(5) .8138(6) .049(2) Uani d . 1 . . C C12 .5046(5) .7108(5) .8694(6) .058(2) Uani d . 1 . . C C13 .5274(5) .6289(6) .8462(7) .067(3) Uani d . 1 . . C C14 .5804(6) .6010(5) .7745(7) .071(3) Uani d . 1 . . C C15 .5917(5) .6638(5) .7550(6) .061(3) Uani d . 1 . . C C16 .3848(5) .7114(5) .6521(6) .063(3) Uani d . 1 . . C C17 .3520(5) .6808(7) .7042(7) .071(3) Uani d . 1 . . C C18 .3811(6) .6008(6) .6733(7) .076(3) Uani d . 1 . . C C19 .4308(5) .5782(5) .6004(6) .061(2) Uani d . 1 . . C C20 .4333(5) .6477(5) .5870(6) .050(2) Uani d . 1 . . C C21 .6291(5) .9165(5) .7024(6) .048(2) Uani d . 1 . . C C22 .7025(5) .8660(5) .6638(6) .058(2) Uani d . 1 . . C C23 .7320(5) .9029(6) .6177(7) .073(3) Uani d . 1 . . C C24 .6787(6) .9750(6) .6230(7) .068(3) Uani d . 1 . . C C25 .6163(5) .9834(5) .6754(6) .056(2) Uani d . 1 . . C C26 .5291(6) .8267(6) .4877(7) .071(3) Uani d . 1 . . C C27 .6018(6) .7765(5) .4592(6) .063(3) Uani d . 1 . . C C28 .6372(5) .8107(5) .4149(6) .060(3) Uani d . 1 . . C C29 .5849(6) .8836(5) .4148(6) .061(2) Uani d . 1 . . C C30 .5177(5) .8929(5) .4609(7) .066(3) Uani d . 1 . . C C31 .2800(5) .9146(5) .5358(5) .044(2) Uani d . 1 . . C C32 .2083(5) .9625(5) .5155(6) .060(2) Uani d . 1 . . C C33 .1703(5) .9420(5) .4225(7) .065(3) Uani d . 1 . . C C34 .2012(6) .8764(5) .3485(6) .061(3) Uani d . 1 . . C C35 .2715(6) .8285(5) .3683(6) .058(2) Uani d . 1 . . C C36 .3098(5) .8478(5) .4615(7) .054(2) Uani d . 1 . . C C37 .4305(6) .6323(5) .3932(7) .059(2) Uani d . 1 . . C C38 .3526(6) .6268(5) .3835(7) .070(3) Uani d . 1 . . C C39 .3072(6) .6124(6) .2929(10) .085(3) Uani d . 1 . . C C40 .3407(9) .6035(6) .2138(9) .103(4) Uani d . 1 . . C C41 .4155(8) .6105(7) .2232(9) .104(4) Uani d . 1 . . C C42 .4625(7) .6238(6) .3127(9) .093(4) Uani d . 1 . . C C43 .7170(8) .7175(6) .2492(7) .073(3) Uani d . 1 . . C C44 .6455(9) .7292(6) .1949(8) .101(4) Uani d . 1 . . C C45 .6370(10) .6869(8) .0938(10) .127(5) Uani d . 1 . . C C46 .6988(14) .6334(10) .0525(12) .144(8) Uani d . 1 . . C C47 .7687(12) .6188(10) .1065(13) .145(7) Uani d . 1 . . C C48 .7792(8) .6616(7) .2061(10) .106(4) Uani d . 1 . . C H2 .4319 1.1208 .8987 .065 Uiso calc R 1 . . H H3 .3277 1.2067 1.0063 .074 Uiso calc R 1 . . H H4 .2754 1.1229 1.0634 .075 Uiso calc R 1 . . H H5 .3475 .9833 .9863 .062 Uiso calc R 1 . . H H7 .2835 1.1137 .7199 .074 Uiso calc R 1 . . H H8 .1823 1.1862 .8385 .077 Uiso calc R 1 . . H H9 .1403 1.0879 .8782 .079 Uiso calc R 1 . . H H10 .2146 .9534 .7864 .068 Uiso calc R 1 . . H H12 .4693 .7448 .9143 .070 Uiso calc R 1 . . H H13 .5110 .5992 .8726 .081 Uiso calc R 1 . . H H14 .6043 .5483 .7446 .085 Uiso calc R 1 . . H H15 .6247 .6601 .7113 .074 Uiso calc R 1 . . H H16 .3760 .7642 .6595 .075 Uiso calc R 1 . . H H17 .3170 .7097 .7511 .086 Uiso calc R 1 . . H H18 .3696 .5668 .6972 .091 Uiso calc R 1 . . H H19 .4571 .5272 .5671 .073 Uiso calc R 1 . . H H22 .7261 .8171 .6689 .070 Uiso calc R 1 . . H H23 .7790 .8832 .5884 .087 Uiso calc R 1 . . H H24 .6837 1.0106 .5968 .082 Uiso calc R 1 . . H H25 .5733 1.0262 .6899 .068 Uiso calc R 1 . . H H26 .4939 .8179 .5191 .086 Uiso calc R 1 . . H H27 .6230 .7287 .4681 .076 Uiso calc R 1 . . H H29 .5933 .9182 .3893 .073 Uiso calc R 1 . . H H30 .4741 .9352 .4715 .080 Uiso calc R 1 . . H H32 .1865 1.0079 .5645 .072 Uiso calc R 1 . . H H33 .1219 .9738 .4092 .078 Uiso calc R 1 . . H H34 .1748 .8643 .2855 .073 Uiso calc R 1 . . H H35 .2932 .7833 .3189 .069 Uiso calc R 1 . . H H36 .3572 .8148 .4746 .064 Uiso calc R 1 . . H H38 .3300 .6327 .4376 .084 Uiso calc R 1 . . H H39 .2542 .6088 .2863 .101 Uiso calc R 1 . . H H40 .3108 .5925 .1528 .123 Uiso calc R 1 . . H H41 .4369 .6064 .1691 .125 Uiso calc R 1 . . H H42 .5154 .6270 .3179 .112 Uiso calc R 1 . . H H44 .6020 .7654 .2248 .121 Uiso calc R 1 . . H H45 .5886 .6961 .0563 .152 Uiso calc R 1 . . H H46 .6937 .6058 -.0144 .173 Uiso calc R 1 . . H H47 .8106 .5795 .0769 .174 Uiso calc R 1 . . H H48 .8281 .6522 .2426 .127 Uiso calc R 1 . . H Fe1a .21424(7) .89679(7) .07239(8) .0534(4) Uani d . 1 . . Fe Fe2a .06336(7) .79691(7) -.44042(9) .0537(4) Uani d . 1 . . Fe Fe3a -.08267(8) .64032(8) -.15273(9) .0637(4) Uani d . 1 . . Fe S1a .19960(15) .72321(14) -.10513(18) .0751(8) Uani d . 1 . . S S2a .07081(15) .61748(15) -.4399(2) .0797(8) Uani d . 1 . . S S3a -.12791(17) .48871(17) -.1357(2) .1007(10) Uani d . 1 . . S O1a .0028(3) .8410(3) -.0604(4) .0597(16) Uani d . 1 . . O O2a .0468(3) .8913(3) -.1604(4) .0583(16) Uani d . 1 . . O O3a -.0458(3) .8063(3) -.2291(4) .0612(16) Uani d . 1 . . O B1a .0488(6) .8856(6) -.0709(8) .056(3) Uani d . 1 . . B B2a -.0015(7) .8533(6) -.2389(8) .058(3) Uani d . 1 . . B B3a -.0469(6) .8024(6) -.1388(9) .059(3) Uani d . 1 . . B C1a .0971(5) .9348(5) .0193(6) .054(2) Uani d . 1 . . C C2a .1016(5) .9393(5) .1176(6) .056(2) Uani d . 1 . . C C3a .1536(6) .9886(5) .1778(6) .064(3) Uani d . 1 . . C C4a .1824(5) 1.0170(5) .1196(7) .065(3) Uani d . 1 . . C C5a .1477(5) .9838(5) .0209(6) .061(3) Uani d . 1 . . C C6a .2568(5) .7813(5) -.0092(6) .052(2) Uani d . 1 . . C C7a .2635(5) .7925(5) .0925(6) .062(3) Uani d . 1 . . C C8a .3134(5) .8465(5) .1451(6) .061(2) Uani d . 1 . . C C9a .3370(5) .8702(5) .0788(7) .060(2) Uani d . 1 . . C C10a .3025(5) .8312(5) -.0161(7) .064(3) Uani d . 1 . . C C11a -.0144(5) .8648(5) -.3380(6) .050(2) Uani d . 1 . . C C12a .0232(5) .9123(5) -.3624(7) .062(3) Uani d . 1 . . C C13a .0036(6) .8972(6) -.4631(8) .080(3) Uani d . 1 . . C C14a -.0450(6) .8426(7) -.5024(7) .076(3) Uani d . 1 . . C C15a -.0551(5) .8203(5) -.4260(7) .065(3) Uani d . 1 . . C C16a .1589(5) .7358(5) -.3798(7) .063(3) Uani d . 1 . . C C17a .1842(5) .7786(5) -.4213(9) .072(3) Uani d . 1 . . C C18a .1570(7) .7544(6) -.5191(9) .088(4) Uani d . 1 . . C C19a .1139(6) .6952(6) -.5416(7) .067(3) Uani d . 1 . . C C20a .1139(5) .6840(5) -.4547(7) .051(2) Uani d . 1 . . C C21a -.1035(5) .7593(5) -.1258(7) .060(2) Uani d . 1 . . C C22a -.1625(7) .7241(5) -.1984(8) .082(3) Uani d . 1 . . C C23a -.2021(6) .6890(7) -.1594(11) .099(4) Uani d . 1 . . C C24a -.1686(7) .7015(6) -.0622(10) .097(4) Uani d . 1 . . C C25a -.1079(6) .7454(5) -.0420(7) .072(3) Uani d . 1 . . C C26a -.0020(11) .5721(9) -.2494(13) .133(6) Uani d . 1 . . C C27a -.0621(8) .5334(6) -.2595(8) .095(4) Uani d . 1 . . C C28a -.0619(5) .5257(5) -.1695(7) .059(2) Uani d . 1 . . C C29a -.0002(6) .5593(6) -.1063(8) .083(3) Uani d . 1 . . C C30a .0358(7) .5891(8) -.1549(13) .120(5) Uani d . 1 . . C C31a .2615(6) .6279(5) -.1316(7) .066(3) Uani d . 1 . . C C32a .3302(7) .6100(6) -.0753(7) .082(3) Uani d . 1 . . C C33a .3732(7) .5315(7) -.1019(9) .102(4) Uani d . 1 . . C C34a .3475(8) .4737(7) -.1823(10) .097(4) Uani d . 1 . . C C35a .2785(8) .4929(6) -.2394(9) .093(4) Uani d . 1 . . C C36a .2362(6) .5702(6) -.2138(7) .071(3) Uani d . 1 . . C C37a .1431(6) .5295(5) -.4759(6) .061(2) Uani d . 1 . . C C38a .2161(6) .5239(5) -.5024(7) .073(3) Uani d . 1 . . C C39a .2694(7) .4529(8) -.5316(8) .103(4) Uani d . 1 . . C C40a .2489(10) .3857(8) -.5382(10) .124(6) Uani d . 1 . . C C41a .1785(11) .3897(9) -.5104(10) .121(5) Uani d . 1 . . C C42a .1252(8) .4614(7) -.4796(8) .099(4) Uani d . 1 . . C C43a -.0796(6) .3872(6) -.1592(7) .073(3) Uani d . 1 . . C C44a -.0130(7) .3513(7) -.2068(7) .091(3) Uani d . 1 . . C C45a .0185(8) .2727(8) -.2232(8) .112(4) Uani d . 1 . . C C46a -.0146(9) .2291(8) -.1954(11) .118(5) Uani d . 1 . . C C47a -.0805(9) .2673(9) -.1431(12) .126(5) Uani d . 1 . . C C48a -.1146(6) .3452(8) -.1260(9) .105(4) Uani d . 1 . . C H2a .0744 .9135 .1384 .067 Uiso calc R 1 . . H H3a .1668 1.0006 .2446 .076 Uiso calc R 1 . . H H4a .2175 1.0511 .1414 .078 Uiso calc R 1 . . H H5a .1565 .9925 -.0327 .073 Uiso calc R 1 . . H H7a .2391 .7683 .1190 .074 Uiso calc R 1 . . H H8a .3281 .8635 .2121 .073 Uiso calc R 1 . . H H9a .3699 .9058 .0948 .072 Uiso calc R 1 . . H H10a .3084 .8369 -.0731 .077 Uiso calc R 1 . . H H12a .0548 .9469 -.3195 .075 Uiso calc R 1 . . H H13a .0206 .9203 -.4980 .096 Uiso calc R 1 . . H H14a -.0669 .8238 -.5671 .091 Uiso calc R 1 . . H H15a -.0835 .7831 -.4325 .078 Uiso calc R 1 . . H H16a .1696 .7402 -.3146 .076 Uiso calc R 1 . . H H17a .2142 .8170 -.3885 .086 Uiso calc R 1 . . H H18a .1657 .7739 -.5634 .106 Uiso calc R 1 . . H H19a .0899 .6685 -.6028 .081 Uiso calc R 1 . . H H22a -.1733 .7243 -.2617 .098 Uiso calc R 1 . . H H23a -.2430 .6623 -.1921 .119 Uiso calc R 1 . . H H24a -.1831 .6845 -.0190 .116 Uiso calc R 1 . . H H25a -.0765 .7620 .0172 .087 Uiso calc R 1 . . H H26a .0108 .5846 -.2979 .159 Uiso calc R 1 . . H H27a -.0965 .5156 -.3158 .114 Uiso calc R 1 . . H H29a .0145 .5615 -.0422 .100 Uiso calc R 1 . . H H30a .0776 .6155 -.1286 .144 Uiso calc R 1 . . H H32a .3483 .6491 -.0203 .098 Uiso calc R 1 . . H H33a .4201 .5188 -.0639 .123 Uiso calc R 1 . . H H34a .3761 .4219 -.1985 .116 Uiso calc R 1 . . H H35a .2606 .4541 -.2948 .111 Uiso calc R 1 . . H H36a .1900 .5832 -.2528 .086 Uiso calc R 1 . . H H38a .2295 .5690 -.5004 .087 Uiso calc R 1 . . H H39a .3191 .4504 -.5470 .124 Uiso calc R 1 . . H H40a .2835 .3371 -.5618 .149 Uiso calc R 1 . . H H41a .1660 .3443 -.5120 .145 Uiso calc R 1 . . H H42a .0768 .4637 -.4611 .119 Uiso calc R 1 . . H H44a .0107 .3796 -.2278 .109 Uiso calc R 1 . . H H45a .0644 .2488 -.2548 .134 Uiso calc R 1 . . H H46a .0058 .1754 -.2106 .141 Uiso calc R 1 . . H H47a -.1019 .2391 -.1192 .152 Uiso calc R 1 . . H H48a -.1598 .3695 -.0931 .126 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 Fe1 .0559(8) .0412(7) .0398(7) -.0057(6) .0064(6) .0124(6) Fe2 .0457(8) .0422(7) .0564(8) -.0077(6) .0063(6) .0148(6) Fe3 .0428(8) .0503(8) .0567(8) -.0127(6) .0033(6) .0192(7) S1 .0683(17) .0643(16) .0463(15) .0032(13) -.0060(13) .0060(12) S2 .0603(16) .0706(17) .0690(17) -.0254(13) .0076(13) .0262(14) S3 .0779(19) .0713(17) .0688(18) -.0087(14) .0163(15) .0226(14) O1 .052(4) .044(3) .055(4) -.006(3) .002(3) .021(3) O2 .059(4) .041(3) .045(3) -.004(3) .009(3) .016(3) O3 .068(4) .040(4) .048(4) -.013(3) .012(3) .013(3) B1 .042(6) .044(6) .044(6) -.012(5) -.011(5) .020(5) B2 .063(7) .039(6) .030(6) -.016(6) -.010(5) .011(5) B3 .050(7) .046(7) .039(6) -.006(5) -.017(5) .020(5) C1 .054(6) .051(6) .036(5) -.010(5) .010(4) .017(4) C2 .056(6) .045(6) .062(6) -.009(5) .007(5) .021(5) C3 .067(7) .046(6) .056(6) -.011(5) -.001(5) .007(5) C4 .068(7) .069(7) .040(6) -.012(6) .007(5) .010(5) C5 .083(7) .039(5) .035(5) -.018(5) -.007(5) .018(4) C6 .058(6) .051(6) .036(5) -.012(5) -.003(4) .016(4) C7 .078(7) .062(7) .041(6) -.003(5) .001(5) .026(5) C8 .066(7) .047(6) .058(7) .011(5) .003(5) .015(5) C9 .054(6) .076(7) .054(6) -.006(6) .009(5) .013(6) C10 .072(7) .063(7) .043(6) -.031(6) -.012(5) .024(5) C11 .048(6) .049(6) .046(5) -.015(5) -.006(4) .014(5) C12 .072(7) .042(6) .055(6) -.006(5) -.001(5) .020(5) C13 .059(7) .076(8) .073(7) -.014(6) .005(6) .034(6) C14 .075(7) .023(5) .103(8) .000(5) -.013(6) .027(5) C15 .041(6) .055(6) .074(7) -.001(5) .002(5) .017(5) C16 .045(6) .060(6) .059(6) -.001(5) -.007(5) .010(5) C17 .034(6) .118(10) .056(7) -.006(6) .007(5) .030(7) C18 .082(8) .080(8) .072(8) -.036(7) .008(6) .022(7) C19 .071(7) .052(6) .054(6) -.020(5) .015(5) .004(5) C20 .053(6) .053(6) .044(5) -.020(5) .002(4) .014(5) C21 .055(6) .038(5) .043(5) -.011(5) -.002(4) .009(4) C22 .043(6) .046(6) .066(6) -.005(5) -.006(5) .010(5) C23 .042(6) .088(8) .072(7) -.030(6) .004(5) .002(6) C24 .060(7) .062(7) .086(8) -.029(6) .014(6) .016(6) C25 .052(6) .053(6) .062(6) -.012(5) .003(5) .018(5) C26 .057(7) .072(7) .097(8) -.034(6) -.014(6) .041(6) C27 .066(7) .061(6) .070(7) -.022(6) -.013(5) .035(5) C28 .071(7) .058(6) .056(6) -.021(6) -.007(5) .028(5) C29 .068(7) .058(6) .063(6) -.020(5) -.004(5) .029(5) C30 .049(6) .063(7) .076(7) -.005(5) -.010(5) .027(6) C31 .051(6) .041(5) .040(5) -.004(4) .014(4) .014(4) C32 .064(7) .051(6) .048(6) .004(5) .009(5) .010(5) C33 .053(6) .074(7) .055(6) .009(5) .002(5) .026(6) C34 .073(7) .066(7) .045(6) -.017(6) -.002(5) .024(5) C35 .084(8) .049(6) .043(6) -.021(6) .017(5) .010(5) C36 .050(6) .044(6) .065(7) -.006(5) .007(5) .020(5) C37 .062(7) .038(5) .074(7) -.012(5) .005(6) .016(5) C38 .075(8) .058(6) .069(8) -.005(6) .005(6) .021(6) C39 .074(8) .065(7) .109(10) -.003(6) -.002(8) .038(7) C40 .123(12) .090(9) .069(9) -.010(9) -.002(9) .017(7) C41 .090(10) .142(12) .082(10) -.014(9) .020(8) .044(8) C42 .075(8) .144(11) .076(8) -.036(7) .018(7) .040(8) C43 .122(10) .053(7) .058(7) -.031(7) .011(7) .024(6) C44 .178(14) .062(7) .057(8) -.020(8) .001(8) .024(7) C45 .213(18) .093(11) .071(11) -.049(11) .002(10) .021(8) C46 .28(3) .099(13) .066(12) -.078(17) .033(13) .012(10) C47 .22(2) .120(13) .113(15) -.046(14) .113(14) .010(12) C48 .132(11) .077(9) .118(12) -.026(8) .074(9) .011(8) Fe1a .0607(9) .0521(8) .0439(8) -.0121(7) .0069(7) .0128(6) Fe2a .0447(8) .0607(8) .0546(8) .0019(6) .0104(6) .0257(7) Fe3a .0587(9) .0677(9) .0637(9) -.0080(7) .0161(7) .0216(7) S1a .0721(18) .0639(17) .0622(17) -.0081(14) .0031(14) .0005(13) S2a .0637(17) .0685(18) .117(2) -.0134(14) .0320(16) .0330(17) S3a .082(2) .084(2) .142(3) -.0203(17) .035(2) .034(2) O1a .059(4) .074(4) .051(4) -.022(3) .002(3) .025(3) O2a .061(4) .068(4) .044(4) -.015(3) -.002(3) .022(3) O3a .067(4) .071(4) .044(4) -.013(3) .005(3) .019(3) B1a .046(7) .052(7) .060(8) .004(6) .007(6) .018(6) B2a .052(7) .057(7) .058(8) .005(6) .011(6) .022(6) B3a .046(7) .048(7) .070(9) .007(6) .012(6) .016(6) C1a .066(6) .052(6) .041(6) -.015(5) .001(5) .014(5) C2a .048(6) .052(6) .059(6) -.005(5) .011(5) .012(5) C3a .082(7) .061(6) .042(6) -.018(6) .006(5) .010(5) C4a .059(6) .056(6) .068(7) -.012(5) .000(5) .012(6) C5a .081(7) .056(6) .051(6) -.011(5) .007(5) .027(5) C6a .060(6) .056(6) .041(6) -.015(5) .005(4) .016(5) C7a .071(7) .065(6) .053(6) -.015(5) .017(5) .019(5) C8a .058(6) .065(7) .053(6) -.011(5) .001(5) .019(5) C9a .052(6) .067(6) .066(7) -.025(5) .007(5) .021(6) C10a .063(7) .072(7) .054(7) -.015(5) .015(5) .014(5) C11a .034(5) .057(6) .059(6) -.002(4) .013(5) .023(5) C12a .056(6) .047(6) .071(7) .005(5) .005(5) .018(5) C13a .074(8) .080(8) .083(9) .023(6) .026(7) .042(7) C14a .057(7) .108(9) .056(7) .010(6) .003(6) .042(7) C15a .044(6) .078(7) .066(7) -.008(5) .009(5) .023(6) C16a .049(6) .061(6) .075(7) .007(5) .005(6) .034(6) C17a .061(7) .055(7) .103(9) -.015(5) .015(7) .030(7) C18a .088(9) .081(8) .113(10) .026(7) .063(8) .057(8) C19a .076(7) .068(7) .046(6) -.001(6) .018(5) .013(5) C20a .033(5) .060(6) .057(6) -.001(4) .013(5) .021(5) C21a .056(6) .073(7) .046(6) -.024(5) .004(5) .012(5) C22a .099(9) .057(7) .078(8) -.017(6) -.018(7) .026(6) C23a .056(8) .084(9) .151(13) -.006(6) .006(8) .044(9) C24a .068(9) .087(9) .136(12) .013(7) .058(8) .037(8) C25a .065(7) .074(7) .076(8) -.009(6) .020(6) .024(6) C26a .162(17) .100(12) .160(16) .018(11) .105(14) .058(12) C27a .143(12) .071(8) .055(8) .002(8) .016(8) .019(6) C28a .050(6) .062(6) .059(6) -.012(5) -.006(5) .022(5) C29a .055(7) .099(9) .099(9) -.013(6) -.003(7) .047(7) C30a .061(9) .093(10) .213(17) .005(7) .064(11) .052(12) C31a .075(8) .065(7) .054(7) -.024(6) .019(6) .007(6) C32a .087(8) .074(8) .071(8) -.002(7) .022(7) .015(6) C33a .108(10) .078(9) .113(11) -.003(8) .016(8) .035(8) C34a .107(11) .061(8) .130(12) -.007(8) .051(9) .030(9) C35a .134(12) .055(8) .093(9) -.029(8) .045(9) .008(7) C36a .079(7) .067(7) .068(7) -.023(6) .025(6) .011(6) C37a .072(7) .061(7) .055(6) -.025(6) -.006(5) .026(5) C38a .069(7) .052(7) .085(8) -.001(6) .008(6) .020(6) C39a .079(9) .096(10) .094(9) .007(8) .004(7) .010(8) C40a .152(15) .065(10) .100(11) .002(11) -.035(11) .012(8) C41a .180(17) .069(10) .114(12) -.051(12) -.030(12) .039(9) C42a .122(11) .079(9) .100(9) -.045(9) -.014(8) .033(8) C43a .060(7) .062(7) .070(7) -.015(6) -.015(6) .007(6) C44a .102(10) .093(10) .067(8) .006(8) .005(7) .037(7) C45a .139(13) .084(10) .088(9) -.002(10) -.012(8) .032(8) C46a .097(12) .080(10) .147(13) -.020(9) -.033(10) .032(10) C47a .096(11) .092(11) .214(17) -.042(9) -.044(11) .095(11) C48a .061(8) .123(12) .145(11) -.047(8) -.026(7) .063(10) 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 O1 B1 . 1.378(10) yes O1a B1a . 1.380(11) yes B1 O2 . 1.372(10) yes B1a O2a . 1.381(11) yes O2 B2 . 1.387(10) yes O2a B2a . 1.368(11) yes B2 O3 . 1.377(10) yes B2a O3a . 1.390(12) yes O3 B3 . 1.369(10) yes O3a B3a . 1.390(12) yes B3 O1 . 1.378(10) yes B3a O1a . 1.385(11) yes B1 C1 . 1.537(12) yes B1a C1a . 1.542(12) yes B2 C11 . 1.521(12) yes B2a C11a . 1.548(13) yes B3 C21 . 1.529(12) yes B3a C21a . 1.523(13) yes S1 C6 . 1.752(8) yes S1a C6a . 1.742(8) yes S1 C31 . 1.768(8) yes S1a C31a . 1.768(10) yes S2 C20 . 1.765(8) yes S2a C20a . 1.731(9) yes S2 C37 . 1.773(9) yes S2a C37a . 1.758(10) yes S3 C28 . 1.758(9) yes S3a C28a . 1.743(9) yes S3 C43 . 1.782(10) yes S3a C43a . 1.796(10) yes Fe1 C1 . 2.055(8) no Fe1 C2 . 2.042(8) no Fe1 C3 . 2.041(8) no Fe1 C4 . 2.039(8) no Fe1 C5 . 2.016(7) no Fe1 C6 . 2.031(8) no Fe1 C7 . 2.032(8) no Fe1 C8 . 2.036(8) no Fe1 C9 . 2.025(9) no Fe1 C10 . 2.033(8) no Fe1a C1a . 2.081(8) no Fe1a C2a . 2.064(8) no Fe1a C3a . 2.043(8) no Fe1a C4a . 2.044(8) no Fe1a C5a . 2.059(8) no Fe1a C6a . 2.051(8) no Fe1a C7a . 2.038(9) no Fe1a C8a . 2.060(8) no Fe1a C9a . 2.060(8) no Fe1a C10a . 2.049(8) no Fe2 C11 . 2.046(8) no Fe2 C12 . 2.021(8) no Fe2 C13 . 2.052(9) no Fe2 C14 . 2.024(8) no Fe2 C15 . 2.047(8) no Fe2 C16 . 2.007(8) no Fe2 C17 . 2.041(8) no Fe2 C18 . 2.027(9) no Fe2 C19 . 2.029(8) no Fe2 C20 . 2.007(8) no Fe2a C11a . 2.055(8) no Fe2a C12a . 2.029(8) no Fe2a C13a . 2.020(9) no Fe2a C14a . 2.054(9) no Fe2a C15a . 2.038(8) no Fe2a C16a . 2.028(8) no Fe2a C17a . 2.026(9) no Fe2a C18a . 2.016(9) no Fe2a C19a . 2.029(8) no Fe2a C20a . 2.018(8) no Fe3 C21 . 2.068(8) no Fe3 C22 . 2.024(8) no Fe3 C23 . 2.034(9) no Fe3 C24 . 2.040(8) no Fe3 C25 . 2.051(8) no Fe3 C26 . 2.047(8) no Fe3 C27 . 2.028(9) no Fe3 C28 . 2.006(9) no Fe3 C29 . 2.035(8) no Fe3 C30 . 2.054(8) no Fe3a C21a . 2.060(9) no Fe3a C22a . 2.046(9) no Fe3a C23a . 2.042(10) no Fe3a C24a . 2.027(10) no Fe3a C25a . 2.031(9) no Fe3a C26a . 2.036(13) no Fe3a C27a . 2.018(10) no Fe3a C28a . 2.015(8) no Fe3a C29a . 2.033(9) no Fe3a C30a . 2.038(12) no C1 C2 . 1.414(10) no C2 C3 . 1.394(10) no C3 C4 . 1.400(11) no C4 C5 . 1.415(10) no C1 C5 . 1.413(10) no C6 C7 . 1.419(10) no C7 C8 . 1.406(11) no C8 C9 . 1.388(11) no C9 C10 . 1.409(11) no C6 C10 . 1.417(10) no C1a C2a . 1.431(10) no C2a C3a . 1.403(10) no C3a C4a . 1.413(11) no C4a C5a . 1.435(11) no C1a C5a . 1.433(11) no C6a C7a . 1.439(10) no C7a C8a . 1.410(11) no C8a C9a . 1.408(10) no C9a C10a . 1.412(11) no C6a C10a . 1.435(10) no C11 C12 . 1.434(10) no C12 C13 . 1.404(11) no C13 C14 . 1.413(11) no C14 C15 . 1.398(11) no C11 C15 . 1.425(10) no C16 C17 . 1.411(11) no C17 C18 . 1.373(12) no C18 C19 . 1.398(11) no C19 C20 . 1.417(10) no C16 C20 . 1.409(10) no C11a C12a . 1.431(11) no C12a C13a . 1.408(11) no C13a C14a . 1.386(12) no C14a C15a . 1.422(11) no C11a C15a . 1.421(11) no C16a C17a . 1.393(11) no C17a C18a . 1.376(12) no C18a C19a . 1.409(12) no C19a C20a . 1.399(11) no C16a C20a . 1.424(11) no C21 C22 . 1.451(10) no C22 C23 . 1.396(11) no C23 C24 . 1.409(11) no C24 C25 . 1.413(11) no C21 C25 . 1.420(10) no C26 C27 . 1.398(11) no C27 C28 . 1.401(11) no C28 C29 . 1.432(11) no C29 C30 . 1.420(11) no C26 C30 . 1.411(11) no C21a C22a . 1.427(11) no C22a C23a . 1.406(13) no C23a C24a . 1.406(14) no C24a C25a . 1.432(13) no C21a C25a . 1.401(11) no C26a C27a . 1.388(16) no C27a C28a . 1.413(12) no C28a C29a . 1.393(11) no C29a C30a . 1.395(15) no C26a C30a . 1.386(17) no C31 C32 . 1.389(10) no C32 C33 . 1.368(10) no C33 C34 . 1.365(10) no C34 C35 . 1.371(11) no C35 C36 . 1.371(10) no C31 C36 . 1.372(10) no C31a C32a . 1.364(12) no C32a C33a . 1.406(13) no C33a C34a . 1.361(14) no C34a C35a . 1.379(14) no C35a C36a . 1.385(12) no C31a C36a . 1.372(11) no C37 C38 . 1.368(11) no C38 C39 . 1.391(12) no C39 C40 . 1.363(13) no C40 C41 . 1.324(14) no C41 C42 . 1.391(13) no C37 C42 . 1.370(12) no C37a C38a . 1.380(11) no C38a C39a . 1.374(12) no C39a C40a . 1.372(16) no C40a C41a . 1.354(17) no C41a C42a . 1.385(16) no C37a C42a . 1.382(12) no C43 C44 . 1.361(13) no C44 C45 . 1.407(14) no C45 C46 . 1.329(19) no C46 C47 . 1.347(19) no C47 C48 . 1.392(17) no C43 C48 . 1.359(13) no C43a C44a . 1.364(12) no C44a C45a . 1.375(13) no C45a C46a . 1.347(15) no C46a C47a . 1.395(16) no C47a C48a . 1.370(14) no C43a C48a . 1.397(13) no C2 H2 . .9300 no C2a H2a . .9300 no C3 H3 . .9300 no C3a H3a . .9300 no C4 H4 . .9300 no C4a H4a . .9300 no C5 H5 . .9300 no C5a H5a . .9300 no C7 H7 . .9300 no C7a H7a . .9300 no C8 H8 . .9300 no C8a H8a . .9300 no C9 H9 . .9300 no C9a H9a . .9300 no C10 H10 . .9300 no C10a H10a . .9300 no C12 H12 . .9300 no C12a H12a . .9300 no C13 H13 . .9300 no C13a H13a . .9300 no C14 H14 . .9300 no C14a H14a . .9300 no C15 H15 . .9300 no C15a H15a . .9300 no C16 H16 . .9300 no C16a H16a . .9300 no C17 H17 . .9300 no C17a H17a . .9300 no C18 H18 . .9300 no C18a H18a . .9300 no C19 H19 . .9300 no C19a H19a . .9300 no C22 H22 . .9300 no C22a H22a . .9300 no C23 H23 . .9300 no C23a H23a . .9300 no C24 H24 . .9300 no C24a H24a . .9300 no C25 H25 . .9300 no C25a H25a . .9300 no C26 H26 . .9300 no C26a H26a . .9300 no C27 H27 . .9300 no C27a H27a . .9300 no C29 H29 . .9300 no C29a H29a . .9300 no C30 H30 . .9300 no C30a H30a . .9300 no C32 H32 . .9300 no C32a H32a . .9300 no C33 H33 . .9300 no C33a H33a . .9300 no C34 H34 . .9300 no C34a H34a . .9300 no C35 H35 . .9300 no C35a H35a . .9300 no C36 H36 . .9300 no C36a H36a . .9300 no C38 H38 . .9300 no C38a H38a . .9300 no C39 H39 . .9300 no C39a H39a . .9300 no C40 H40 . .9300 no C40a H40a . .9300 no C41 H41 . .9300 no C41a H41a . .9300 no C42 H42 . .9300 no C42a H42a . .9300 no C44 H44 . .9300 no C44a H44a . .9300 no C45 H45 . .9300 no C45a H45a . .9300 no C46 H46 . .9300 no C46a H46a . .9300 no C47 H47 . .9300 no C47a H47a . .9300 no C48 H48 . .9300 no C48a H48a . .9300 no