#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/01/34/2013450.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_2013450 loop_ _publ_author_name 'Michael K. Dowd' 'Edwin D. Stevens' _publ_section_title ; The gossypol--cyclododecanone (1/2) inclusion complex ; _journal_name_full 'Acta Crystallographica, Section C' _journal_page_first o397 _journal_page_last o399 _journal_volume 59 _journal_year 2003 _chemical_formula_iupac 'C30 H30 O8, 2C12 H22 O' _chemical_formula_moiety 'C30 H30 O8, 2C12 H22 O' _chemical_formula_sum 'C54 H74 O10' _chemical_formula_weight 883.13 _chemical_name_common 'gossypol--cyclododecanone (1/2)' _symmetry_cell_setting triclinic _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 82.1080(10) _cell_angle_beta 89.2060(10) _cell_angle_gamma 66.2640(10) _cell_formula_units_Z 2 _cell_length_a 12.2640(4) _cell_length_b 14.4674(4) _cell_length_c 15.1532(5) _cell_measurement_temperature 150(2) _cell_volume 2435.32(13) _diffrn_ambient_temperature 150(2) _exptl_crystal_density_diffrn 1.204 _cod_depositor_comments ; The following automatic conversions were performed: '_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic' according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29. Automatic conversion script Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius ; _cod_database_code 2013450 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' 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 O1 0.36578(10) 0.57071(8) 0.12449(7) 0.0267(2) Uani d . 1 . . O H101 0.399(2) 0.5052(18) 0.1360(14) 0.051(6) Uiso d . 1 . . H C1 0.40439(11) 0.61630(9) 0.18289(8) 0.0183(2) Uani d . 1 . . C C2 0.49403(11) 0.55884(9) 0.24742(8) 0.0182(2) Uani d . 1 . . C O2 0.11778(10) 0.80886(8) -0.01200(7) 0.0345(3) Uani d . 1 . . O O3 0.13017(10) 0.95960(8) 0.03875(7) 0.0322(2) Uani d . 1 . . O H103 0.110(2) 0.9142(19) 0.0111(17) 0.069(7) Uiso d . 1 . . H C3 0.53222(11) 0.60850(9) 0.30686(9) 0.0210(2) Uani d . 1 . . C O4 0.21758(11) 1.04534(7) 0.14058(8) 0.0328(3) Uani d . 1 . . O H104 0.168(2) 1.0638(19) 0.1011(17) 0.063(7) Uiso d . 1 . . H C4 0.48070(11) 0.71350(9) 0.29869(9) 0.0204(2) Uani d . 1 . . C H4 0.5102(15) 0.7446(13) 0.3397(11) 0.025(4) Uiso d . 1 . . H O5 0.42745(9) 0.42681(8) 0.37143(7) 0.0261(2) Uani d . 1 . . O H105 0.3967(19) 0.4911(17) 0.3578(14) 0.047(6) Uiso d . 1 . . H C5 0.33946(11) 0.88493(9) 0.22666(8) 0.0190(2) Uani d . 1 . . C O6 0.42043(10) 0.18390(8) 0.51183(7) 0.0329(2) Uani d . 1 . . O C6 0.25995(12) 0.94089(9) 0.15704(9) 0.0222(3) Uani d . 1 . . C O7 0.58833(10) 0.03797(7) 0.46574(7) 0.0284(2) Uani d . 1 . . O H107 0.528(3) 0.075(2) 0.4985(18) 0.079(8) Uiso d . 1 . . H C7 0.21522(12) 0.89354(10) 0.09880(8) 0.0221(3) Uani d . 1 . . C O8 0.76705(11) -0.04280(7) 0.36718(8) 0.0330(3) Uani d . 1 . . O H108 0.729(2) -0.0598(17) 0.4040(16) 0.055(7) Uiso d . 1 . . H C8 0.25506(12) 0.78754(9) 0.10587(8) 0.0196(2) Uani d . 1 . . C C9 0.34860(11) 0.72518(9) 0.17330(8) 0.0176(2) Uani d . 1 . . C O9 0.43161(10) 0.37033(8) 0.10271(7) 0.0340(2) Uani d . 1 . . O C10 0.38903(11) 0.77430(9) 0.23349(8) 0.0180(2) Uani d . 1 . . C O10 0.28695(10) 0.62194(8) 0.39624(8) 0.0360(3) Uani d . 1 . . O C11 0.19517(14) 0.75080(11) 0.04587(10) 0.0288(3) Uani d . 1 . . C H11 0.2130(19) 0.6806(17) 0.0486(14) 0.053(6) Uiso d . 1 . . H C12 0.37915(12) 0.93666(10) 0.29359(9) 0.0238(3) Uani d . 1 . . C H12 0.4096(14) 0.8860(12) 0.3489(11) 0.021(4) Uiso d . 1 . . H C13 0.48445(16) 0.96007(13) 0.25885(13) 0.0377(4) Uani d . 1 . . C H13A 0.4615(19) 1.0066(16) 0.2019(15) 0.049(6) Uiso d . 1 . . H H13B 0.5578(18) 0.8982(16) 0.2487(13) 0.043(5) Uiso d . 1 . . H H13C 0.5113(18) 0.9959(16) 0.3015(14) 0.049(6) Uiso d . 1 . . H C14 0.27937(15) 1.03161(11) 0.32216(11) 0.0323(3) Uani d . 1 . . C H14A 0.2063(16) 1.0179(13) 0.3381(11) 0.028(4) Uiso d . 1 . . H H14B 0.2529(16) 1.0905(14) 0.2751(12) 0.033(5) Uiso d . 1 . . H H14C 0.3127(18) 1.0498(16) 0.3777(14) 0.049(6) Uiso d . 1 . . H C15 0.62779(15) 0.54649(11) 0.37849(12) 0.0332(3) Uani d . 1 . . C H15A 0.606(2) 0.4959(17) 0.4206(15) 0.055(6) Uiso d . 1 . . H H15B 0.6469(17) 0.5918(15) 0.4156(13) 0.043(5) Uiso d . 1 . . H H15C 0.701(2) 0.5063(18) 0.3543(15) 0.058(6) Uiso d . 1 . . H C16 0.51770(11) 0.38440(9) 0.31653(8) 0.0176(2) Uani d . 1 . . C C17 0.55282(11) 0.44487(9) 0.25312(8) 0.0178(2) Uani d . 1 . . C C18 0.64791(12) 0.39837(9) 0.19803(9) 0.0206(2) Uani d . 1 . . C C19 0.70378(11) 0.29317(9) 0.20812(9) 0.0197(2) Uani d . 1 . . C H19 0.7683(16) 0.2635(13) 0.1735(12) 0.029(4) Uiso d . 1 . . H C20 0.73288(11) 0.11906(9) 0.28076(8) 0.0191(2) Uani d . 1 . . C C21 0.70474(12) 0.06109(9) 0.34945(9) 0.0212(3) Uani d . 1 . . C C22 0.60910(12) 0.10566(9) 0.40497(8) 0.0198(2) Uani d . 1 . . C C23 0.54087(11) 0.21062(9) 0.39550(8) 0.0177(2) Uani d . 1 . . C C24 0.57423(11) 0.27565(9) 0.32839(8) 0.0165(2) Uani d . 1 . . C C25 0.67000(11) 0.22944(9) 0.27185(8) 0.0168(2) Uani d . 1 . . C C26 0.44019(13) 0.24363(11) 0.45298(10) 0.0286(3) Uani d . 1 . . C H26 0.3877(19) 0.3149(17) 0.4443(14) 0.050(6) Uiso d . 1 . . H C27 0.83213(13) 0.06946(10) 0.21856(10) 0.0262(3) Uani d . 1 . . C H27 0.8212(16) 0.1217(14) 0.1616(12) 0.035(5) Uiso d . 1 . . H C28 0.83127(16) -0.02594(11) 0.18581(11) 0.0324(3) Uani d . 1 . . C H28A 0.8573(17) -0.0851(15) 0.2335(13) 0.036(5) Uiso d . 1 . . H H28B 0.7532(19) -0.0116(16) 0.1612(14) 0.047(6) Uiso d . 1 . . H H28C 0.8896(19) -0.0442(16) 0.1364(15) 0.052(6) Uiso d . 1 . . H C29 0.95348(14) 0.04767(14) 0.26198(15) 0.0456(4) Uani d . 1 . . C H29A 0.9550 0.1116 0.2752 0.068 Uiso calc R 1 . . H H29B 1.0164 0.0174 0.2211 0.068 Uiso calc R 1 . . H H29C 0.9668 0.0001 0.3174 0.068 Uiso calc R 1 . . H C30 0.68741(14) 0.46307(11) 0.12909(11) 0.0322(3) Uani d . 1 . . C H30A 0.7582 0.4190 0.1009 0.048 Uiso calc R 1 . . H H30B 0.7067 0.5115 0.1580 0.048 Uiso calc R 1 . . H H30C 0.6230 0.5006 0.0836 0.048 Uiso calc R 1 . . H C31 0.43789(13) 0.28352(11) 0.12106(10) 0.0266(3) Uani d . 1 . . C C32 0.52413(14) 0.19812(13) 0.07490(13) 0.0370(4) Uani d . 1 . . C H32A 0.5745(17) 0.2242(15) 0.0420(13) 0.038(5) Uiso d . 1 . . H H32B 0.5727(18) 0.1415(16) 0.1218(14) 0.044(5) Uiso d . 1 . . H C33 0.45949(16) 0.15943(13) 0.01170(12) 0.0375(4) Uani d . 1 . . C H33A 0.4055(18) 0.1317(15) 0.0488(13) 0.042(5) Uiso d . 1 . . H H33B 0.522(2) 0.1004(19) -0.0135(16) 0.068(7) Uiso d . 1 . . H C34 0.38379(17) 0.24218(15) -0.06214(11) 0.0390(4) Uani d . 1 . . C H34A 0.3433(16) 0.3099(14) -0.0370(12) 0.035(5) Uiso d . 1 . . H H34B 0.437(2) 0.2520(19) -0.1052(17) 0.072(7) Uiso d . 1 . . H C35 0.28850(18) 0.21653(18) -0.10500(13) 0.0464(5) Uani d . 1 . . C H35A 0.263(2) 0.2604(18) -0.1601(17) 0.059(7) Uiso d . 1 . . H H35B 0.327(2) 0.1441(19) -0.1149(16) 0.060(6) Uiso d . 1 . . H C36 0.18229(16) 0.22996(13) -0.04576(13) 0.0393(4) Uani d . 1 . . C H36A 0.1344(18) 0.1918(15) -0.0653(13) 0.043(5) Uiso d . 1 . . H H36B 0.2181(16) 0.1916(14) 0.0163(13) 0.034(5) Uiso d . 1 . . H C37 0.09990(16) 0.34114(13) -0.04287(12) 0.0371(4) Uani d . 1 . . C H37A 0.1495(18) 0.3828(16) -0.0466(14) 0.046(5) Uiso d . 1 . . H H37B 0.0490(19) 0.3672(16) -0.0946(15) 0.049(6) Uiso d . 1 . . H C38 0.02053(15) 0.35834(13) 0.03766(12) 0.0367(4) Uani d . 1 . . C H38A -0.0406(19) 0.4310(16) 0.0283(14) 0.046(5) Uiso d . 1 . . H H38B -0.0313(18) 0.3183(15) 0.0396(13) 0.044(5) Uiso d . 1 . . H C39 0.08819(16) 0.33088(15) 0.12841(12) 0.0388(4) Uani d . 1 . . C H39A 0.1464(16) 0.2577(14) 0.1403(12) 0.032(4) Uiso d . 1 . . H H39B 0.030(2) 0.3332(19) 0.1775(17) 0.074(8) Uiso d . 1 . . H C40 0.15712(15) 0.39564(13) 0.14277(12) 0.0368(4) Uani d . 1 . . C H40A 0.1962(16) 0.4091(14) 0.0826(12) 0.033(4) Uiso d . 1 . . H H40B 0.1004(18) 0.4607(16) 0.1587(14) 0.047(5) Uiso d . 1 . . H C41 0.25568(16) 0.34570(15) 0.21722(11) 0.0380(4) Uani d . 1 . . C H41A 0.2853(17) 0.3974(15) 0.2325(13) 0.042(5) Uiso d . 1 . . H H41B 0.2239(19) 0.3222(16) 0.2691(15) 0.051(6) Uiso d . 1 . . H C42 0.36188(14) 0.25550(12) 0.18965(10) 0.0307(3) Uani d . 1 . . C H42A 0.3344(16) 0.2036(14) 0.1695(12) 0.036(5) Uiso d . 1 . . H H42B 0.4225(19) 0.2145(16) 0.2380(14) 0.051(6) Uiso d . 1 . . H C51 0.21609(12) 0.71094(10) 0.38704(10) 0.0259(3) Uani d . 1 . . C C52 0.22181(15) 0.78177(13) 0.45000(12) 0.0354(3) Uani d . 1 . . C H52A 0.296(2) 0.7477(17) 0.4829(15) 0.055(6) Uiso d . 1 . . H H52B 0.2222(16) 0.8447(15) 0.4119(13) 0.038(5) Uiso d . 1 . . H C53 0.11669(16) 0.80982(13) 0.51234(11) 0.0366(4) Uani d . 1 . . C H53A 0.0418(18) 0.8471(15) 0.4766(13) 0.041(5) Uiso d . 1 . . H H53B 0.1206(19) 0.8610(17) 0.5485(15) 0.056(6) Uiso d . 1 . . H C54 0.11320(16) 0.71762(14) 0.57314(11) 0.0379(4) Uani d . 1 . . C H54A 0.1360(18) 0.6555(16) 0.5403(14) 0.045(5) Uiso d . 1 . . H H54B 0.178(2) 0.6968(17) 0.6215(15) 0.057(6) Uiso d . 1 . . H C55 -0.00892(18) 0.73609(17) 0.61230(12) 0.0456(4) Uani d . 1 . . C H55A -0.003(2) 0.6785(19) 0.6603(17) 0.066(7) Uiso d . 1 . . H H55B -0.030(2) 0.7975(19) 0.6372(16) 0.060(6) Uiso d . 1 . . H C56 -0.10273(16) 0.74278(14) 0.54312(13) 0.0406(4) Uani d . 1 . . C H56A -0.1010(16) 0.7903(15) 0.4936(13) 0.035(5) Uiso d . 1 . . H H56B -0.182(2) 0.7713(18) 0.5628(16) 0.062(7) Uiso d . 1 . . H C57 -0.08462(18) 0.63930(13) 0.51703(13) 0.0419(4) Uani d . 1 . . C H57A 0.0024(18) 0.5964(15) 0.5193(13) 0.041(5) Uiso d . 1 . . H H57B -0.113(2) 0.5987(17) 0.5659(15) 0.058(6) Uiso d . 1 . . H C58 -0.14430(15) 0.64438(14) 0.42861(14) 0.0431(4) Uani d . 1 . . C H58A -0.233(2) 0.6889(16) 0.4290(14) 0.051(6) Uiso d . 1 . . H H58B -0.1403(19) 0.5744(17) 0.4171(14) 0.054(6) Uiso d . 1 . . H C59 -0.09409(15) 0.68667(15) 0.34694(13) 0.0408(4) Uani d . 1 . . C H59A -0.0992(17) 0.7560(16) 0.3537(13) 0.043(5) Uiso d . 1 . . H H59B -0.147(2) 0.6955(17) 0.2936(15) 0.056(6) Uiso d . 1 . . H C60 0.03520(15) 0.61949(13) 0.32883(12) 0.0359(4) Uani d . 1 . . C H60A 0.0828(15) 0.5900(12) 0.3878(12) 0.025(4) Uiso d . 1 . . H H60B 0.0366(18) 0.5610(16) 0.3017(14) 0.051(6) Uiso d . 1 . . H C61 0.09552(17) 0.67702(14) 0.26836(11) 0.0369(4) Uani d . 1 . . C H61A 0.1730(18) 0.6303(15) 0.2457(13) 0.042(5) Uiso d . 1 . . H H61B 0.048(2) 0.7084(17) 0.2107(16) 0.062(7) Uiso d . 1 . . H C62 0.11922(14) 0.75551(11) 0.31388(10) 0.0293(3) Uani d . 1 . . C H62A 0.0463(17) 0.8018(14) 0.3355(12) 0.036(5) Uiso d . 1 . . H H62B 0.1461(17) 0.7983(14) 0.2706(13) 0.038(5) Uiso d . 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 O1 0.0378(5) 0.0156(5) 0.0247(5) -0.0066(4) -0.0074(4) -0.0085(4) C1 0.0234(6) 0.0144(5) 0.0167(6) -0.0061(5) 0.0026(5) -0.0059(4) C2 0.0208(6) 0.0118(5) 0.0204(6) -0.0043(4) 0.0027(5) -0.0047(4) O2 0.0448(6) 0.0287(5) 0.0264(5) -0.0118(5) -0.0131(5) -0.0003(4) O3 0.0445(6) 0.0192(5) 0.0248(5) -0.0058(5) -0.0117(5) 0.0021(4) C3 0.0217(6) 0.0154(6) 0.0239(6) -0.0049(5) -0.0020(5) -0.0039(5) O4 0.0492(7) 0.0114(4) 0.0315(6) -0.0066(4) -0.0097(5) 0.0010(4) C4 0.0227(6) 0.0149(6) 0.0230(6) -0.0057(5) -0.0010(5) -0.0067(5) O5 0.0309(5) 0.0157(5) 0.0278(5) -0.0039(4) 0.0138(4) -0.0084(4) C5 0.0239(6) 0.0132(5) 0.0193(6) -0.0061(5) 0.0034(5) -0.0053(4) O6 0.0378(6) 0.0278(5) 0.0298(5) -0.0110(5) 0.0143(5) -0.0023(4) C6 0.0310(7) 0.0112(5) 0.0218(6) -0.0057(5) 0.0028(5) -0.0027(5) O7 0.0398(6) 0.0180(5) 0.0245(5) -0.0099(4) 0.0091(4) -0.0001(4) C7 0.0294(7) 0.0168(6) 0.0166(6) -0.0061(5) 0.0000(5) -0.0012(5) O8 0.0436(6) 0.0121(4) 0.0322(6) -0.0011(4) 0.0110(5) 0.0003(4) C8 0.0260(6) 0.0155(6) 0.0149(5) -0.0056(5) 0.0015(5) -0.0032(4) C9 0.0206(6) 0.0138(5) 0.0171(6) -0.0049(5) 0.0023(4) -0.0043(4) O9 0.0476(6) 0.0236(5) 0.0339(6) -0.0162(5) -0.0043(5) -0.0079(4) C10 0.0214(6) 0.0128(5) 0.0186(6) -0.0050(5) 0.0026(4) -0.0042(4) O10 0.0350(6) 0.0228(5) 0.0378(6) 0.0007(4) 0.0113(5) -0.0049(4) C11 0.0374(8) 0.0211(7) 0.0256(7) -0.0094(6) -0.0081(6) -0.0025(5) C12 0.0305(7) 0.0134(6) 0.0250(7) -0.0048(5) -0.0018(5) -0.0072(5) C13 0.0359(8) 0.0310(8) 0.0519(11) -0.0170(7) 0.0012(7) -0.0138(8) C14 0.0417(9) 0.0186(7) 0.0294(8) -0.0023(6) -0.0005(6) -0.0114(6) C15 0.0359(8) 0.0177(6) 0.0399(9) -0.0037(6) -0.0181(7) -0.0054(6) C16 0.0190(5) 0.0146(5) 0.0174(6) -0.0035(4) 0.0027(4) -0.0071(4) C17 0.0207(6) 0.0113(5) 0.0197(6) -0.0037(4) 0.0005(5) -0.0053(4) C18 0.0242(6) 0.0156(6) 0.0211(6) -0.0068(5) 0.0040(5) -0.0045(5) C19 0.0210(6) 0.0148(6) 0.0209(6) -0.0039(5) 0.0059(5) -0.0056(5) C20 0.0219(6) 0.0135(5) 0.0190(6) -0.0034(5) 0.0016(5) -0.0056(4) C21 0.0262(6) 0.0119(5) 0.0213(6) -0.0030(5) 0.0005(5) -0.0032(5) C22 0.0264(6) 0.0165(6) 0.0158(6) -0.0082(5) 0.0008(5) -0.0016(4) C23 0.0211(6) 0.0163(6) 0.0153(5) -0.0066(5) 0.0009(4) -0.0040(4) C24 0.0188(5) 0.0133(5) 0.0164(5) -0.0047(4) 0.0005(4) -0.0048(4) C25 0.0192(5) 0.0129(5) 0.0169(5) -0.0042(4) 0.0012(4) -0.0052(4) C26 0.0317(7) 0.0220(7) 0.0290(7) -0.0075(6) 0.0110(6) -0.0053(6) C27 0.0333(7) 0.0145(6) 0.0265(7) -0.0042(5) 0.0107(6) -0.0071(5) C28 0.0454(9) 0.0189(7) 0.0267(7) -0.0044(6) 0.0044(7) -0.0109(6) C29 0.0282(8) 0.0415(10) 0.0701(13) -0.0105(7) 0.0174(8) -0.0310(9) C30 0.0382(8) 0.0179(6) 0.0363(8) -0.0082(6) 0.0176(6) -0.0022(6) C31 0.0279(7) 0.0215(6) 0.0295(7) -0.0074(5) -0.0073(5) -0.0077(5) C32 0.0278(7) 0.0323(8) 0.0501(10) -0.0073(7) -0.0013(7) -0.0185(7) C33 0.0367(8) 0.0322(8) 0.0444(9) -0.0097(7) 0.0028(7) -0.0222(7) C34 0.0451(9) 0.0514(10) 0.0265(8) -0.0236(8) 0.0111(7) -0.0134(7) C35 0.0525(11) 0.0581(12) 0.0304(9) -0.0183(9) 0.0010(8) -0.0253(9) C36 0.0389(9) 0.0346(9) 0.0495(10) -0.0161(7) -0.0037(8) -0.0176(8) C37 0.0411(9) 0.0318(8) 0.0350(8) -0.0099(7) -0.0089(7) -0.0075(7) C38 0.0285(7) 0.0339(8) 0.0469(10) -0.0101(7) -0.0052(7) -0.0102(7) C39 0.0348(8) 0.0472(10) 0.0366(9) -0.0174(8) 0.0034(7) -0.0112(8) C40 0.0323(8) 0.0315(8) 0.0427(9) -0.0047(7) -0.0015(7) -0.0187(7) C41 0.0415(9) 0.0494(10) 0.0251(8) -0.0161(8) 0.0028(7) -0.0197(7) C42 0.0348(8) 0.0286(7) 0.0264(7) -0.0108(6) -0.0078(6) -0.0019(6) C51 0.0256(6) 0.0217(6) 0.0292(7) -0.0076(5) 0.0106(5) -0.0064(5) C52 0.0337(8) 0.0324(8) 0.0444(9) -0.0145(7) 0.0031(7) -0.0155(7) C53 0.0413(9) 0.0327(8) 0.0334(8) -0.0085(7) 0.0027(7) -0.0175(7) C54 0.0378(8) 0.0413(9) 0.0235(7) -0.0041(7) -0.0021(6) -0.0059(7) C55 0.0498(10) 0.0539(12) 0.0264(8) -0.0115(9) 0.0120(7) -0.0153(8) C56 0.0366(9) 0.0349(9) 0.0453(10) -0.0060(7) 0.0111(7) -0.0170(8) C57 0.0478(10) 0.0281(8) 0.0466(10) -0.0122(7) 0.0186(8) -0.0066(7) C58 0.0303(8) 0.0364(9) 0.0696(13) -0.0158(7) 0.0140(8) -0.0238(9) C59 0.0316(8) 0.0466(10) 0.0410(9) -0.0101(7) -0.0033(7) -0.0133(8) C60 0.0397(8) 0.0323(8) 0.0395(9) -0.0141(7) 0.0090(7) -0.0195(7) C61 0.0468(9) 0.0392(9) 0.0259(8) -0.0153(8) 0.0093(7) -0.0166(7) C62 0.0345(8) 0.0229(7) 0.0264(7) -0.0069(6) 0.0081(6) -0.0056(6) 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 C1 . 1.3660(15) ? O1 H101 . 0.86(2) ? C1 C2 . 1.3880(18) ? C1 C9 . 1.4294(16) ? C2 C3 . 1.4167(17) ? C2 C17 . 1.5005(16) ? O2 C11 . 1.2468(18) ? O3 C7 . 1.3470(16) ? O3 H103 . 0.94(3) ? C3 C4 . 1.3784(17) ? C3 C15 . 1.5093(19) ? O4 C6 . 1.3724(15) ? O4 H104 . 0.80(3) ? C4 C10 . 1.4176(18) ? C4 H4 . 0.966(17) ? O5 C16 . 1.3644(15) ? O5 H105 . 0.85(2) ? C5 C6 . 1.3703(18) ? C5 C10 . 1.4542(16) ? C5 C12 . 1.5300(17) ? O6 C26 . 1.2457(17) ? C6 C7 . 1.4252(18) ? O7 C22 . 1.3485(15) ? O7 H107 . 0.91(3) ? C7 C8 . 1.3982(17) ? O8 C21 . 1.3731(15) ? O8 H108 . 0.80(2) ? C8 C11 . 1.4541(18) ? C8 C9 . 1.4560(18) ? C9 C10 . 1.4343(17) ? O9 C31 . 1.2196(17) ? O10 C51 . 1.2189(17) ? C11 H11 . 0.94(2) ? C12 C13 . 1.531(2) ? C12 C14 . 1.5387(19) ? C12 H12 . 0.999(16) ? C13 H13A . 0.99(2) ? C13 H13B . 1.01(2) ? C13 H13C . 1.02(2) ? C14 H14A . 1.013(18) ? C14 H14B . 0.978(19) ? C14 H14C . 1.05(2) ? C15 H15A . 1.02(2) ? C15 H15B . 1.01(2) ? C15 H15C . 0.95(2) ? C16 C17 . 1.3912(17) ? C16 C24 . 1.4269(16) ? C17 C18 . 1.4160(17) ? C18 C19 . 1.3815(17) ? C18 C30 . 1.5115(19) ? C19 C25 . 1.4165(17) ? C19 H19 . 0.928(18) ? C20 C21 . 1.3745(18) ? C20 C25 . 1.4544(16) ? C20 C27 . 1.5283(18) ? C21 C22 . 1.4184(18) ? C22 C23 . 1.3954(17) ? C23 C26 . 1.4563(18) ? C23 C24 . 1.4568(17) ? C24 C25 . 1.4345(16) ? C26 H26 . 0.96(2) ? C27 C29 . 1.530(2) ? C27 C28 . 1.533(2) ? C27 H27 . 1.038(19) ? C28 H28A . 0.986(19) ? C28 H28B . 0.96(2) ? C28 H28C . 1.01(2) ? C29 H29A . 0.9800 ? C29 H29B . 0.9800 ? C29 H29C . 0.9800 ? C30 H30A . 0.9800 ? C30 H30B . 0.9800 ? C30 H30C . 0.9800 ? C31 C42 . 1.508(2) ? C31 C32 . 1.516(2) ? C32 C33 . 1.544(2) ? C32 H32A . 0.95(2) ? C32 H32B . 0.99(2) ? C33 C34 . 1.521(3) ? C33 H33A . 1.03(2) ? C33 H33B . 1.01(3) ? C34 C35 . 1.537(3) ? C34 H34A . 1.028(19) ? C34 H34B . 0.95(3) ? C35 C36 . 1.534(3) ? C35 H35A . 0.95(2) ? C35 H35B . 0.99(2) ? C36 C37 . 1.523(2) ? C36 H36A . 1.02(2) ? C36 H36B . 1.028(19) ? C37 C38 . 1.534(3) ? C37 H37A . 1.01(2) ? C37 H37B . 0.94(2) ? C38 C39 . 1.534(2) ? C38 H38A . 1.01(2) ? C38 H38B . 1.02(2) ? C39 C40 . 1.529(2) ? C39 H39A . 1.003(19) ? C39 H39B . 1.01(3) ? C40 C41 . 1.538(2) ? C40 H40A . 1.055(18) ? C40 H40B . 0.98(2) ? C41 C42 . 1.530(2) ? C41 H41A . 1.01(2) ? C41 H41B . 0.95(2) ? C42 H42A . 1.021(18) ? C42 H42B . 0.99(2) ? C51 C62 . 1.510(2) ? C51 C52 . 1.514(2) ? C52 C53 . 1.539(2) ? C52 H52A . 0.95(2) ? C52 H52B . 1.01(2) ? C53 C54 . 1.529(3) ? C53 H53A . 0.98(2) ? C53 H53B . 1.00(2) ? C54 C55 . 1.537(3) ? C54 H54A . 1.02(2) ? C54 H54B . 1.01(2) ? C55 C56 . 1.532(3) ? C55 H55A . 1.01(3) ? C55 H55B . 0.95(2) ? C56 C57 . 1.530(2) ? C56 H56A . 0.952(19) ? C56 H56B . 0.95(2) ? C57 C58 . 1.514(3) ? C57 H57A . 0.99(2) ? C57 H57B . 1.03(2) ? C58 C59 . 1.536(3) ? C58 H58A . 1.02(2) ? C58 H58B . 1.03(2) ? C59 C60 . 1.534(2) ? C59 H59A . 1.00(2) ? C59 H59B . 1.01(2) ? C60 C61 . 1.532(2) ? C60 H60A . 1.016(17) ? C60 H60B . 0.98(2) ? C61 C62 . 1.528(2) ? C61 H61A . 1.01(2) ? C61 H61B . 1.00(2) ? C62 H62A . 0.962(19) ? C62 H62B . 0.984(19) ?