data_2200189 _journal_name_full 'Acta Crystallographica, Section E' _journal_year 2001 _journal_volume 57 _journal_page_first m124 _journal_page_last m126 _publ_section_title ; (-)~D~-Aquabromo{3,3'-[(1R,2R)-1,2-bis(2,4,6-trimethylphenyl)ethane-1,2- diylbis(nitrilomethylidyne)]bis(pentane-2,4-dionato)-N,N',O,O'}cobalt(III) tetrahydrofuran solvate ; loop_ _publ_author_name 'Ohba, Shigeru' 'Nagata, Takushi' 'Yamada, Tohru' _chemical_formula_moiety 'C32 H40 Br Co N2 O5, C4 H8 O' _chemical_formula_sum 'C36 H48 Br Co N2 O6' _chemical_formula_structural '[Co Br (C32 H38 N2 O4) (H2 O)], C4 H8 O' _chemical_formula_iupac '[Co Br (C32 H38 N2 O4) (H2 O)], C4 H8 O' _chemical_formula_weight 743.62 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 21' loop_ _symmetry_equiv_pos_as_xyz x,y,z -x,1/2+y,-z _cell_length_a 13.667(2) _cell_length_b 15.046(2) _cell_length_c 17.764(2) _cell_angle_alpha 90 _cell_angle_beta 100.320(10) _cell_angle_gamma 90 _cell_volume 3593.8(8) _cell_formula_units_Z 4 _cell_measurement_temperature 297 _exptl_crystal_density_diffrn 1.374 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 Br1 -.25010(10) -.0759(4) .35152(9) .0559(5) Uani d . 1.00 . . Br Br2 .25320(10) .0659(4) 1.14530(10) .0611(5) Uani d . 1.00 . . Br Co3 -.12840(10) -.0816(4) .46260(10) .0315(5) Uani d . 1.00 . . Co Co4 .1249(2) .0805(4) 1.03790(10) .0391(6) Uani d . 1.00 . . Co O5 -.0494(8) -.1588(7) .4126(6) .046(3) Uani d . 1.00 . . O O6 -.0614(7) .0148(8) .4258(6) .046(3) Uani d . 1.00 . . O O7 -.0605(7) -.4315(7) .3980(5) .048(3) Uani d . 1.00 . . O O8 -.1230(7) .2839(8) .4355(6) .06076(4) Uiso d . 1.00 . . O O9 -.0226(6) -.0892(7) .5567(5) .035(2) Uani d . 1.00 . . O O10 .0522(7) .1580(8) 1.0910(6) .046(3) Uani d . 1.00 . . O O11 .0538(7) -.0134(8) 1.0737(6) .049(3) Uani d . 1.00 . . O O12 .0655(8) .4345(8) 1.1021(6) .064(3) Uani d . 1.00 . . O O13 .1265(8) -.2818(9) 1.0793(6) .07646(4) Uiso d . 1.00 . . O O14 .0175(7) .0901(8) .9459(6) .048(3) Uani d . 1.00 . . O O15 .1797(9) -.1483(7) 1.3017(7) .12530(5) Uiso d . 1.00 . . O O16 -.172(2) .0790(10) .187(2) .3024(2) Uiso d . 1.00 . . O N17 -.1942(9) -.1749(8) .5001(7) .042(3) Uani d . 1.00 . . N N18 -.2087(7) -.0085(8) .5117(6) .026(2) Uani d . 1.00 . . N N19 .1957(7) .1737(8) 1.0019(6) .027(3) Uani d . 1.00 . . N N20 .1877(8) .0025(9) .9803(6) .038(3) Uani d . 1.00 . . N C21 -.0600(10) -.2410(10) .4002(9) .045(4) Uani d . 1.00 . . C C22 -.1250(10) -.2943(9) .4315(8) .034(3) Uani d . 1.00 . . C C23 -.1826(9) -.2609(10) .4819(8) .030(3) Uani d . 1.00 . . C C24 -.2464(8) -.1488(8) .5626(7) .035(3) Uani d . 1.00 . . C C25 -.2869(8) -.0535(8) .5439(6) .042(3) Uani d . 1.00 . . C C26 -.2090(10) .0780(10) .5058(8) .040(4) Uani d . 1.00 . . C C27 -.1507(10) .1328(9) .4623(8) .034(4) Uani d . 1.00 . . C C28 -.0820(10) .1000(10) .4244(9) .042(4) Uani d . 1.00 . . C C29 .0092(9) -.2699(10) .3465(7) .040(3) Uani d . 1.00 . . C C30 -.1300(10) -.3930(10) .4188(9) .046(4) Uani d . 1.00 . . C C31 -.2050(10) -.4470(10) .4487(9) .06704(6) Uiso d . 1.00 . . C C32 -.3253(9) -.2157(9) .5820(8) .031(3) Uani d . 1.00 . . C C33 -.3170(10) -.2502(9) .6535(9) .040(4) Uani d . 1.00 . . C C34 -.3870(10) -.3050(10) .6719(8) .044(4) Uani d . 1.00 . . C C35 -.4700(10) -.3336(10) .6200(9) .040(3) Uani d . 1.00 . . C C36 -.4737(10) -.3063(10) .5453(8) .043(4) Uani d . 1.00 . . C C37 -.4070(10) -.2471(9) .5214(9) .040(4) Uani d . 1.00 . . C C38 -.2360(10) -.2179(10) .7188(8) .065(4) Uani d . 1.00 . . C C39 -.5451(9) -.3961(10) .6413(8) .058(4) Uani d . 1.00 . . C C40 -.4180(10) -.2240(10) .4381(8) .050(4) Uani d . 1.00 . . C C41 -.3165(9) -.0074(9) .6110(8) .033(3) Uani d . 1.00 . . C C42 -.2487(9) .0247(10) .6758(9) .044(4) Uani d . 1.00 . . C C43 -.286(2) .0740(10) .7341(9) .071(5) Uani d . 1.00 . . C C44 -.3860(10) .0870(10) .7290(10) .064(5) Uani d . 1.00 . . C C45 -.4540(10) .0510(10) .6670(10) .067(5) Uani d . 1.00 . . C C46 -.4240(10) .0069(10) .6091(10) .056(4) Uani d . 1.00 . . C C47 -.1400(10) .0120(10) .6864(9) .068(5) Uani d . 1.00 . . C C48 -.426(2) .136(2) .7930(10) .120(9) Uani d . 1.00 . . C C49 -.4994(10) -.0290(10) .5451(9) .060(4) Uani d . 1.00 . . C C50 -.1690(10) .2297(9) .4663(9) .047(4) Uani d . 1.00 . . C C51 -.249(2) .2680(10) .5060(10) .095(7) Uani d . 1.00 . . C C52 -.0160(10) .1500(10) .3792(9) .054(4) Uani d . 1.00 . . C C53 .0590(10) .2420(9) 1.0984(8) .036(4) Uani d . 1.00 . . C C54 .1234(10) .2960(10) 1.0628(8) .038(4) Uani d . 1.00 . . C C55 .1920(10) .2550(10) 1.0212(8) .038(4) Uani d . 1.00 . . C C56 .2799(8) .1383(9) .9665(7) .039(3) Uani d . 1.00 . . C C57 .2342(8) .0564(8) .9218(6) .036(2) Uani d . 1.00 . . C C58 .1960(10) -.0820(10) .9880(8) .039(3) Uani d . 1.00 . . C C59 .1510(10) -.1350(10) 1.0361(8) .043(4) Uani d . 1.00 . . C C60 .0750(10) -.0940(10) 1.0747(8) .040(4) Uani d . 1.00 . . C C61 -.0010(10) .2814(10) 1.1527(10) .054(5) Uani d . 1.00 . . C C62 .1270(10) .3904(10) 1.0729(8) .039(4) Uani d . 1.00 . . C C63 .2210(10) .443(2) 1.0630(10) .10463(9) Uiso d . 1.00 . . C C64 .3360(10) .2066(10) .9319(9) .039(3) Uani d . 1.00 . . C C65 .4160(10) .2450(10) .9747(9) .054(4) Uani d . 1.00 . . C C66 .4770(10) .3040(10) .9420(10) .085(7) Uani d . 1.00 . . C C67 .4540(10) .3290(10) .8670(10) .063(5) Uani d . 1.00 . . C C68 .3740(10) .2960(10) .8230(10) .060(5) Uani d . 1.00 . . C C69 .3100(10) .2330(9) .8506(9) .041(4) Uani d . 1.00 . . C C70 .4510(10) .2230(10) 1.0610(10) .072(5) Uani d . 1.00 . . C C71 .5210(10) .3920(10) .8330(10) .10372(9) Uiso d . 1.00 . . C C72 .2150(10) .2140(10) .8034(9) .06748(6) Uiso d . 1.00 . . C C73 .2910(10) .0000(10) .8707(8) .047(4) Uani d . 1.00 . . C C74 .3911(9) -.0162(10) .8908(7) .036(3) Uani d . 1.00 . . C C75 .4340(10) -.0690(10) .8370(10) .068(5) Uani d . 1.00 . . C C76 .378(2) -.1040(10) .7700(10) .082(7) Uani d . 1.00 . . C C77 .2810(10) -.0830(10) .7587(10) .072(5) Uani d . 1.00 . . C C78 .238(2) -.0341(10) .8081(9) .063(5) Uani d . 1.00 . . C C79 .4580(10) .0117(10) .9600(10) .074(5) Uani d . 1.00 . . C C80 .430(2) -.1570(10) .7200(10) .109(8) Uani d . 1.00 . . C C81 .1240(10) -.0240(10) .7847(8) .057(4) Uani d . 1.00 . . C C82 .1710(10) -.2290(10) 1.0400(8) .043(4) Uani d . 1.00 . . C C83 .2480(10) -.2660(10) 1.0023(10) .066(5) Uani d . 1.00 . . C C84 .0190(10) -.1500(10) 1.1274(10) .066(5) Uani d . 1.00 . . C C85 .2803(10) -.1520(10) 1.2900(10) .13210(9) Uiso d . 1.00 . . C C86 .3240(10) -.0680(10) 1.3330(10) .12039(8) Uiso d . 1.00 . . C C87 .2420(10) -.0120(10) 1.3600(10) .16010(10) Uiso d . 1.00 . . C C88 .1510(10) -.0587(7) 1.3136(10) .09850(7) Uiso d . 1.00 . . C C89 -.233(2) .1370(10) .2220(10) .15570(10) Uiso d . 1.00 . . C C90 -.333(2) .103(2) .1770(10) .18640(10) Uiso d . 1.00 . . C C91 -.2920(10) .0340(10) .1270(10) .12957(8) Uiso d . 1.00 . . C C92 -.190(2) -.0090(10) .156(2) .3464(3) Uiso d . 1.00 . . C H9A .0342 -.0513 .5642 .0434 Uiso calc . 1.00 . . H H9B -.0299 -.1340 .5934 .0434 Uiso calc . 1.00 . . H H14A -.0123 .0375 .9228 .0578 Uiso calc . 1.00 . . H H14B -.0058 .1456 .9221 .0578 Uiso calc . 1.00 . . H H23 -.2168 -.3037 .5069 .0357 Uiso calc . 1.00 . . H H24 -.1968 -.1443 .6075 .0415 Uiso calc . 1.00 . . H H25 -.3443 -.0580 .5047 .0495 Uiso calc . 1.00 . . H H26 -.2513 .1089 .5335 .0474 Uiso calc . 1.00 . . H H29A .0009 -.3323 .3368 .0492 Uiso calc . 1.00 . . H H29B -.0076 -.2387 .2995 .0492 Uiso calc . 1.00 . . H H29C .0758 -.2582 .3690 .0492 Uiso calc . 1.00 . . H H31A -.2539 -.4085 .4629 .0832 Uiso calc . 1.00 . . H H31B -.2350 -.4869 .4107 .0832 Uiso calc . 1.00 . . H H31C -.1730 -.4788 .4925 .0832 Uiso calc . 1.00 . . H H34 -.3778 -.3260 .7233 .0527 Uiso calc . 1.00 . . H H36 -.5257 -.3294 .5071 .0506 Uiso calc . 1.00 . . H H38A -.2008 -.2680 .7430 .0792 Uiso calc . 1.00 . . H H38B -.1911 -.1802 .6991 .0792 Uiso calc . 1.00 . . H H38C -.2660 -.1866 .7549 .0792 Uiso calc . 1.00 . . H H39A -.6097 -.3722 .6280 .0712 Uiso calc . 1.00 . . H H39B -.5422 -.4516 .6150 .0712 Uiso calc . 1.00 . . H H39C -.5306 -.4075 .6951 .0712 Uiso calc . 1.00 . . H H40A -.3686 -.1822 .4315 .0622 Uiso calc . 1.00 . . H H40B -.4143 -.2750 .4092 .0622 Uiso calc . 1.00 . . H H40C -.4825 -.1963 .4226 .0622 Uiso calc . 1.00 . . H H43 -.2415 .0974 .7763 .0844 Uiso calc . 1.00 . . H H45 -.5226 .0596 .6659 .0824 Uiso calc . 1.00 . . H H47A -.1177 -.0186 .7330 .0804 Uiso calc . 1.00 . . H H47B -.1245 -.0215 .6449 .0804 Uiso calc . 1.00 . . H H47C -.1085 .0685 .6880 .0804 Uiso calc . 1.00 . . H H48A -.3754 .1572 .8300 .1496 Uiso calc . 1.00 . . H H48B -.4678 .1856 .7709 .1496 Uiso calc . 1.00 . . H H48C -.4690 .0970 .8153 .1496 Uiso calc . 1.00 . . H H49A -.5378 .0190 .5206 .0751 Uiso calc . 1.00 . . H H49B -.4668 -.0585 .5096 .0751 Uiso calc . 1.00 . . H H49C -.5418 -.0694 .5650 .0751 Uiso calc . 1.00 . . H H51A -.2201 .3081 .5447 .1114 Uiso calc . 1.00 . . H H51B -.2967 .2994 .4693 .1114 Uiso calc . 1.00 . . H H51C -.2820 .2217 .5276 .1114 Uiso calc . 1.00 . . H H52A .0522 .1409 .4029 .0631 Uiso calc . 1.00 . . H H52B -.0253 .1270 .3286 .0631 Uiso calc . 1.00 . . H H52C -.0310 .2107 .3786 .0631 Uiso calc . 1.00 . . H H55 .2412 .2927 1.0066 .0452 Uiso calc . 1.00 . . H H56 .3262 .1145 1.0081 .0465 Uiso calc . 1.00 . . H H57 .1788 .0790 .8875 .0429 Uiso calc . 1.00 . . H H58 .2371 -.1112 .9580 .0473 Uiso calc . 1.00 . . H H61A .0067 .3435 1.1544 .0654 Uiso calc . 1.00 . . H H61B -.0703 .2675 1.1346 .0654 Uiso calc . 1.00 . . H H61C .0185 .2562 1.2018 .0654 Uiso calc . 1.00 . . H H63A .2632 .4068 1.0400 .1219 Uiso calc . 1.00 . . H H63B .2004 .4933 1.0299 .1219 Uiso calc . 1.00 . . H H63C .2533 .4642 1.1107 .1219 Uiso calc . 1.00 . . H H66 .5344 .3282 .9733 .1004 Uiso calc . 1.00 . . H H68 .3600 .3138 .7715 .0726 Uiso calc . 1.00 . . H H70A .4042 .1816 1.0763 .0902 Uiso calc . 1.00 . . H H70B .5142 .1956 1.0679 .0902 Uiso calc . 1.00 . . H H70C .4525 .2748 1.0901 .0902 Uiso calc . 1.00 . . H H71A .5751 .4081 .8731 .1249 Uiso calc . 1.00 . . H H71B .5480 .3606 .7946 .1249 Uiso calc . 1.00 . . H H71C .4859 .4414 .8132 .1249 Uiso calc . 1.00 . . H H72A .1770 .2661 .7948 .0817 Uiso calc . 1.00 . . H H72B .2254 .1895 .7559 .0817 Uiso calc . 1.00 . . H H72C .1811 .1710 .8289 .0817 Uiso calc . 1.00 . . H H75 .5038 -.0793 .8481 .0800 Uiso calc . 1.00 . . H H77 .2396 -.1047 .7133 .0866 Uiso calc . 1.00 . . H H79A .4862 -.0392 .9883 .0867 Uiso calc . 1.00 . . H H79B .5101 .0471 .9474 .0867 Uiso calc . 1.00 . . H H79C .4222 .0453 .9918 .0867 Uiso calc . 1.00 . . H H80A .4572 -.2083 .7462 .1295 Uiso calc . 1.00 . . H H80B .3809 -.1764 .6760 .1295 Uiso calc . 1.00 . . H H80C .4782 -.1232 .7024 .1295 Uiso calc . 1.00 . . H H81A .0988 .0107 .8217 .0680 Uiso calc . 1.00 . . H H81B .1084 .0044 .7362 .0680 Uiso calc . 1.00 . . H H81C .0932 -.0811 .7815 .0680 Uiso calc . 1.00 . . H H83A .2985 -.2915 1.0392 .0803 Uiso calc . 1.00 . . H H83B .2193 -.3101 .9668 .0803 Uiso calc . 1.00 . . H H83C .2751 -.2199 .9757 .0803 Uiso calc . 1.00 . . H H84A .0369 -.1289 1.1787 .0821 Uiso calc . 1.00 . . H H84B -.0494 -.1460 1.1107 .0821 Uiso calc . 1.00 . . H H84C .0402 -.2109 1.1263 .0821 Uiso calc . 1.00 . . H H85A .3137 -.2036 1.3126 .1543 Uiso calc . 1.00 . . H H85B .2851 -.1493 1.2376 .1543 Uiso calc . 1.00 . . H H86A .3721 -.0838 1.3759 .1431 Uiso calc . 1.00 . . H H86B .3546 -.0319 1.2992 .1431 Uiso calc . 1.00 . . H H87A .2442 -.0173 1.4137 .1893 Uiso calc . 1.00 . . H H87B .2451 .0490 1.3470 .1893 Uiso calc . 1.00 . . H H88A .1306 -.0297 1.2658 .1172 Uiso calc . 1.00 . . H H88B .0972 -.0584 1.3412 .1172 Uiso calc . 1.00 . . H H89A -.2260 .1277 .2754 .1870 Uiso calc . 1.00 . . H H89B -.2221 .1979 .2121 .1870 Uiso calc . 1.00 . . H H90A -.3725 .0754 .2100 .2207 Uiso calc . 1.00 . . H H90B -.3708 .1481 .1483 .2207 Uiso calc . 1.00 . . H H91A -.3394 -.0118 .1159 .1541 Uiso calc . 1.00 . . H H91B -.2862 .0642 .0801 .1541 Uiso calc . 1.00 . . H H92A -.1530 -.0273 .1191 .4292 Uiso calc . 1.00 . . H H92B -.1903 -.0553 .1931 .4292 Uiso calc . 1.00 . . 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 Br1 .0710(10) .0512(10) .0450(10) -.0017(10) .0101(9) .0009(9) Br2 .0860(10) .0520(10) .0430(10) .0007(9) .0052(9) .0064(8) Co3 .0370(10) .0207(9) .0400(10) -.0028(9) .0156(9) -.0014(9) Co4 .0520(10) .0290(10) .0390(10) -.0005(10) .0160(10) .0021(9) O5 .069(7) .009(5) .067(7) -.002(4) .033(6) -.002(4) O6 .054(6) .039(6) .052(7) -.002(5) .030(5) .009(5) O7 .062(7) .032(6) .054(7) .006(5) .024(5) -.012(5) O9 .039(5) .024(5) .048(6) -.002(4) .020(4) .001(4) O10 .039(6) .060(7) .045(7) .003(5) .022(5) .004(5) O11 .057(6) .030(6) .066(7) -.004(5) .024(5) -.009(5) O12 .083(8) .037(6) .075(8) .020(6) .023(7) .019(6) O14 .036(5) .043(6) .062(7) -.006(5) .000(5) .007(5) N17 .055(8) .029(7) .051(8) .004(6) .037(7) .007(6) N18 .024(5) .016(5) .039(6) .000(4) .011(4) .001(4) N19 .030(6) .024(6) .026(6) -.001(5) -.001(5) .002(5) N20 .040(6) .033(6) .044(7) -.012(5) .010(5) .000(5) C21 .037(8) .048(10) .051(10) .023(7) .014(7) .024(8) C22 .047(9) .012(6) .042(8) -.003(6) .008(7) .002(6) C23 .020(6) .029(8) .042(9) .005(5) .009(6) .007(6) C24 .038(7) .012(5) .058(8) .000(5) .016(6) .001(5) C25 .050(7) .033(6) .048(7) .010(5) .023(6) .011(5) C26 .045(8) .039(9) .036(8) -.010(7) .007(6) -.014(7) C27 .029(8) .023(7) .050(10) .000(6) .007(7) -.004(7) C28 .060(10) .020(7) .039(9) -.016(7) -.003(8) .006(6) C29 .039(7) .050(8) .029(7) .011(6) -.001(6) -.001(6) C30 .060(10) .044(9) .032(8) -.006(8) .011(7) -.004(7) C32 .025(6) .017(6) .054(9) .001(5) .019(6) -.003(6) C33 .042(8) .020(6) .055(9) -.001(6) .001(7) -.003(6) C34 .059(9) .039(8) .038(8) .004(7) .023(8) .008(7) C35 .046(8) .034(7) .045(8) .000(6) .018(7) -.003(6) C36 .033(8) .030(7) .059(9) .001(6) -.007(6) .005(6) C37 .049(8) .011(6) .060(10) -.008(6) .018(8) -.003(6) C38 .080(10) .059(8) .046(8) -.012(7) -.010(7) .010(7) C39 .040(7) .061(8) .078(10) -.026(6) .024(7) .012(7) C40 .046(8) .056(8) .044(8) -.001(6) -.008(6) .005(7) C41 .041(7) .021(6) .038(7) -.006(5) .012(6) .004(5) C42 .037(7) .038(8) .070(10) .003(6) .036(7) .001(7) C43 .13(2) .032(9) .050(10) -.001(10) .030(10) -.004(7) C44 .080(10) .039(8) .080(10) -.001(8) .050(10) -.016(8) C45 .062(10) .059(10) .090(10) .004(8) .037(9) -.016(9) C46 .055(9) .031(7) .090(10) .020(6) .036(8) -.002(7) C47 .080(10) .060(9) .070(10) -.010(8) .032(8) -.029(8) C48 .13(2) .13(2) .12(2) -.020(10) .070(10) -.07(2) C49 .044(8) .065(9) .074(10) -.002(7) .014(7) .012(7) C50 .070(10) .016(7) .051(10) -.013(7) -.001(8) .008(6) C51 .11(2) .018(8) .16(2) .009(9) .050(10) -.016(10) C52 .070(10) .051(10) .047(9) .010(8) .021(8) .014(8) C53 .044(9) .019(7) .046(9) -.004(6) .010(7) -.015(6) C54 .032(8) .040(9) .042(9) .006(6) .011(7) .008(7) C55 .050(9) .037(9) .031(8) -.003(7) .014(7) .000(7) C56 .032(7) .040(7) .048(8) .008(5) .015(6) .005(6) C57 .046(6) .032(5) .036(6) .004(5) .020(5) .009(5) C58 .055(8) .021(7) .043(8) .004(7) .019(7) .006(7) C59 .042(9) .044(10) .040(10) -.011(8) .003(8) .010(8) C60 .042(8) .046(10) .029(8) .002(7) .000(7) .006(7) C61 .057(8) .019(6) .100(10) -.005(6) .057(9) -.001(6) C62 .047(9) .031(8) .038(8) .018(7) .007(7) -.001(6) C64 .049(8) .020(6) .049(8) .002(6) .013(7) .007(6) C65 .060(10) .060(10) .050(10) .004(9) .010(9) .006(8) C66 .029(9) .060(10) .16(2) -.010(9) .020(10) -.050(10) C67 .060(10) .044(9) .090(10) -.007(8) .030(10) .020(9) C68 .070(10) .049(10) .070(10) .005(8) .029(9) .021(9) C69 .047(8) .022(6) .055(9) -.001(6) .014(7) .017(6) C70 .070(10) .070(10) .080(10) -.019(8) -.004(8) -.018(9) C73 .080(10) .029(7) .038(8) .009(7) .021(7) .001(6) C74 .038(8) .039(7) .033(7) .001(6) .011(6) -.003(5) C75 .047(8) .043(8) .120(10) .022(7) .029(9) .034(10) C76 .13(2) .042(9) .09(2) .022(10) .060(10) -.001(9) C77 .070(10) .090(10) .070(10) .010(10) .040(10) .000(10) C78 .14(2) .021(7) .040(8) .002(8) .041(9) .003(6) C79 .080(10) .034(7) .110(10) .013(7) .030(10) -.003(8) C80 .19(2) .060(10) .10(2) .020(10) .09(2) -.010(10) C81 .079(10) .041(8) .056(9) -.018(7) .026(8) .015(7) C82 .040(9) .070(10) .018(7) -.014(8) -.003(6) .001(7) C83 .090(10) .049(10) .063(10) .005(9) .015(9) .021(8) C84 .090(10) .060(10) .060(10) -.045(9) .029(10) -.002(9) loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 _geom_bond_distance _geom_bond_publ_flag Br1 Co3 . . 2.345(2) yes Br2 Co4 . . 2.359(3) yes Co3 O5 . . 1.910(10) yes Co3 O6 . . 1.890(10) yes Co3 O9 . . 2.007(8) yes Co3 N17 . . 1.850(10) yes Co3 N18 . . 1.880(10) yes Co4 O10 . . 1.890(10) yes Co4 O11 . . 1.890(10) yes Co4 O14 . . 1.997(9) yes Co4 N19 . . 1.880(10) yes Co4 N20 . . 1.870(10) yes O5 C21 . . 1.26(2) no O6 C28 . . 1.31(2) no O7 C30 . . 1.22(2) no O8 C50 . . 1.22(2) no O9 H9A . . .953 no O9 H9B . . .956 no O10 C53 . . 1.27(2) no O11 C60 . . 1.25(2) no O12 C62 . . 1.25(2) no O13 C82 . . 1.29(2) no O14 H14A . . .950 no O14 H14B . . .964 no O15 C85 . . 1.43(2) no O15 C88 . . 1.43(2) no O16 C89 . . 1.43(4) no O16 C92 . . 1.43(3) no N17 C23 . . 1.35(2) no N17 C24 . . 1.48(2) no N18 C25 . . 1.46(2) no N18 C26 . . 1.30(2) no N19 C55 . . 1.28(2) no N19 C56 . . 1.50(2) no N20 C57 . . 1.54(2) no N20 C58 . . 1.29(2) no C21 C22 . . 1.39(2) no C21 C29 . . 1.52(2) no C22 C23 . . 1.39(2) no C22 C30 . . 1.50(2) no C23 H23 . . .951 no C24 C25 . . 1.55(2) no C24 C32 . . 1.56(2) no C24 H24 . . .952 no C25 C41 . . 1.50(2) no C25 H25 . . .953 no C26 C27 . . 1.46(2) no C26 H26 . . .947 no C27 C28 . . 1.34(2) no C27 C50 . . 1.48(2) no C28 C52 . . 1.51(2) no C29 H29A . . .957 no C29 H29B . . .951 no C29 H29C . . .942 no C30 C31 . . 1.48(2) no C31 H31A . . .949 no C31 H31B . . .944 no C31 H31C . . .952 no C32 C33 . . 1.36(2) no C32 C37 . . 1.48(2) no C33 C34 . . 1.35(2) no C33 C38 . . 1.53(2) no C34 C35 . . 1.40(2) no C34 H34 . . .951 no C35 C36 . . 1.38(2) no C35 C39 . . 1.50(2) no C36 C37 . . 1.39(2) no C36 H36 . . .955 no C37 C40 . . 1.50(2) no C38 H38A . . .953 no C38 H38B . . .949 no C38 H38C . . .946 no C39 H39A . . .942 no C39 H39B . . .961 no C39 H39C . . .955 no C40 H40A . . .946 no C40 H40B . . .931 no C40 H40C . . .967 no C41 C42 . . 1.43(2) no C41 C46 . . 1.48(2) no C42 C43 . . 1.44(2) no C42 C47 . . 1.48(2) no C43 C44 . . 1.37(3) no C43 H43 . . .940 no C44 C45 . . 1.41(2) no C44 C48 . . 1.54(3) no C45 C46 . . 1.35(3) no C45 H45 . . .948 no C46 C49 . . 1.49(2) no C47 H47A . . .949 no C47 H47B . . .949 no C47 H47C . . .948 no C48 H48A . . .911 no C48 H48B . . .979 no C48 H48C . . .968 no C49 H49A . . .945 no C49 H49B . . .948 no C49 H49C . . .955 no C50 C51 . . 1.52(3) no C51 H51A . . .944 no C51 H51B . . .964 no C51 H51C . . .942 no C52 H52A . . .961 no C52 H52B . . .948 no C52 H52C . . .941 no C53 C54 . . 1.43(2) no C53 C61 . . 1.50(2) no C54 C55 . . 1.43(2) no C54 C62 . . 1.43(2) no C55 H55 . . .948 no C56 C57 . . 1.54(2) no C56 C64 . . 1.49(2) no C56 H56 . . .952 no C57 C73 . . 1.55(2) no C57 H57 . . .946 no C58 C59 . . 1.39(2) no C58 H58 . . .948 no C59 C60 . . 1.48(2) no C59 C82 . . 1.43(2) no C60 C84 . . 1.55(2) no C61 H61A . . .940 no C61 H61B . . .964 no C61 H61C . . .945 no C62 C63 . . 1.55(3) no C63 H63A . . .940 no C63 H63B . . .962 no C63 H63C . . .944 no C64 C65 . . 1.34(2) no C64 C69 . . 1.48(2) no C65 C66 . . 1.41(3) no C65 C70 . . 1.55(2) no C66 C67 . . 1.38(3) no C66 H66 . . .946 no C67 C68 . . 1.32(2) no C67 C71 . . 1.50(3) no C68 C69 . . 1.43(2) no C68 H68 . . .946 no C69 C72 . . 1.45(2) no C70 H70A . . .959 no C70 H70B . . .947 no C70 H70C . . .944 no C71 H71A . . .957 no C71 H71B . . .961 no C71 H71C . . .926 no C72 H72A . . .938 no C72 H72B . . .954 no C72 H72C . . .953 no C73 C74 . . 1.37(2) no C73 C78 . . 1.32(2) no C74 C75 . . 1.44(2) no C74 C79 . . 1.46(2) no C75 C76 . . 1.41(3) no C75 H75 . . .955 no C76 C77 . . 1.34(3) no C76 C80 . . 1.47(3) no C77 C78 . . 1.36(3) no C77 H77 . . .958 no C78 C81 . . 1.54(3) no C79 H79A . . .958 no C79 H79B . . .952 no C79 H79C . . .950 no C80 H80A . . .938 no C80 H80B . . .977 no C80 H80C . . .927 no C81 H81A . . .952 no C81 H81B . . .951 no C81 H81C . . .953 no C82 C83 . . 1.46(2) no C83 H83A . . .945 no C83 H83B . . .948 no C83 H83C . . .954 no C84 H84A . . .953 no C84 H84B . . .936 no C84 H84C . . .962 no C85 C86 . . 1.54(2) no C85 H85A . . .954 no C85 H85B . . .943 no C86 C87 . . 1.54(3) no C86 H86A . . .952 no C86 H86B . . .954 no C87 C88 . . 1.54(2) no C87 H87A . . .951 no C87 H87B . . .948 no C88 H88A . . .950 no C88 H88B . . .954 no C89 C90 . . 1.54(3) no C89 H89A . . .952 no C89 H89B . . .953 no C90 C91 . . 1.54(3) no C90 H90A . . .960 no C90 H90B . . .939 no C91 C92 . . 1.54(3) no C91 H91A . . .946 no C91 H91B . . .955 no C92 H92A . . .939 no C92 H92B . . .961 no