#------------------------------------------------------------------------------ #$Date: 2010-01-30 13:59:17 +0000 (Sat, 30 Jan 2010) $ #$Revision: 966 $ #$URL: svn://www.crystallography.net/cod/cif/2/2007446.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_2007446 _journal_name_full 'Acta Crystallographica Section C' _journal_year 1998 _journal_volume 54 _journal_page_first 987 _journal_page_last 992 _publ_section_title ; Tetraundecylpentacyclooctacosadodecaenoctol Tetraethanol Solvate, (I), and Tetraundecylpentacyclooctacosadodecaenedodecol Hydrate 2.5-Ethanol Solvate, (II) ; loop_ _publ_author_name 'Hibbs, David E.' 'Hursthouse, Michael B.' 'Malik, K. M. Abdul' 'Adams, Harry' 'Stirling, Charles J. M.' 'Davis, Frank' _chemical_name_common 'Tetraundecylpentacyclooctacosadodecaenedodecol' _chemical_formula_moiety 'C72 H112 O12, 2.5C2 H6 O1, H2 O' _chemical_formula_sum 'C77 H129 O15.5' _chemical_formula_iupac 'C72 H112 O12, 2.5C2 H6 O1, H2 O' _chemical_formula_weight 1302.80 _chemical_melting_point 353 _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 11.9971(14) _cell_length_b 12.700(2) _cell_length_c 25.742(4) _cell_angle_alpha 80.06(2) _cell_angle_beta 84.22(2) _cell_angle_gamma 82.372(9) _cell_volume 3817.0(10) _cell_formula_units_Z 2 _cell_measurement_temperature 150(2) _exptl_crystal_density_diffrn 1.134 _diffrn_ambient_temperature 150(2) _refine_ls_R_factor_obs .084 _refine_ls_wR_factor_obs .223 loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_thermal_displace_type _atom_site_calc_flag _atom_site_refinement_flags _atom_site_occupancy _atom_site_disorder_group _atom_site_type_symbol C1 .4799(5) .4834(5) .6410(2) .036(2) Uani d . 1 . C C2 .5799(5) .4081(5) .6632(2) .037(2) Uani d . 1 . C H2 .5763(5) .3387(5) .6520(2) .045 Uiso calc R 1 . H C3 .6929(5) .4462(5) .6379(2) .0336(15) Uani d . 1 . C C4 .7551(5) .3997(5) .5979(2) .037(2) Uani d . 1 . C C5 .8576(6) .4349(5) .5772(2) .041(2) Uani d . 1 . C C6 .8981(5) .5140(5) .5973(2) .040(2) Uani d . 1 . C C7 .8399(5) .5639(4) .6370(2) .0265(14) Uani d . 1 . C C8 .8842(4) .6528(4) .6599(2) .0287(14) Uani d . 1 . C H8 .9644(4) .6508(4) .6477(2) .034 Uiso calc R 1 . H C9 .8280(4) .7641(4) .6357(2) .0267(14) Uani d . 1 . C C10 .8718(4) .8157(4) .5872(2) .0252(13) Uani d . 1 . C C11 .8219(4) .9158(4) .5649(2) .0246(13) Uani d . 1 . C C12 .7279(4) .9671(4) .5901(2) .0282(14) Uani d . 1 . C C13 .6819(4) .9175(4) .6392(2) .0233(13) Uani d . 1 . C C14 .5798(4) .9744(4) .6673(2) .0246(13) Uani d . 1 . C H14 .5829(4) 1.0518(4) .6564(2) .030 Uiso calc R 1 . H C15 .4696(4) .9487(5) .6482(2) .0262(14) Uani d . 1 . C C16 .4147(4) 1.0213(5) .6100(2) .0301(15) Uani d . 1 . C C17 .3158(4) 1.0003(5) .5917(2) .0317(15) Uani d . 1 . C C18 .2714(4) .9071(5) .6133(2) .0315(15) Uani d . 1 . C C19 .3227(4) .8308(5) .6524(2) .0289(14) Uani d . 1 . C C20 .2740(4) .7258(5) .6746(2) .0323(15) Uani d . 1 . C H20 .1948(4) .7366(5) .6665(2) .039 Uiso calc R 1 . H C21 .3315(4) .6344(5) .6471(2) .0326(15) Uani d . 1 . C C22 .2939(5) .6170(5) .6002(3) .041(2) Uani d . 1 . C C23 .3476(6) .5355(5) .5735(3) .051(2) Uani d . 1 . C C24 .4400(5) .4692(5) .5934(3) .041(2) Uani d . 1 . C C25 .7365(5) .5301(4) .6558(2) .0310(15) Uani d . 1 . C H25 .6935(5) .5643(4) .6815(2) .037 Uiso calc R 1 . H C26 .7339(4) .8177(4) .6601(2) .0262(14) Uani d . 1 . C H26 .7041(4) .7842(4) .6925(2) .031 Uiso calc R 1 . H C27 .4216(4) .8558(5) .6680(2) .0270(14) Uani d . 1 . C H27 .4582(4) .8066(5) .6937(2) .032 Uiso calc R 1 . H C28 .4245(4) .5672(4) .6659(2) .0324(15) Uani d . 1 . C H28 .4515(4) .5785(4) .6968(2) .039 Uiso calc R 1 . H C29 .5741(5) .3861(5) .7237(2) .040(2) Uani d . 1 . C H29A .4994(5) .3680(5) .7372(2) .048 Uiso calc R 1 . H H29B .5854(5) .4511(5) .7364(2) .048 Uiso calc R 1 . H C30 .6629(5) .2935(5) .7456(2) .044(2) Uani d . 1 . C H30A .6516(5) .2296(5) .7319(2) .053 Uiso calc R 1 . H H30B .7370(5) .3125(5) .7315(2) .053 Uiso calc R 1 . H C31 .6632(7) .2665(8) .8020(3) .092(3) Uani d . 1 . C H31A .6173(7) .2076(8) .8110(3) .110 Uiso calc R 1 1 H H31B .7399(7) .2343(8) .8076(3) .110 Uiso calc R 1 1 H C32 .6361(14) .3229(15) .8413(7) .044(5) Uani d P .55 1 C H32A .5693(14) .3715(15) .8315(7) .053 Uiso calc PR .55 1 H H32B .6961(14) .3678(15) .8399(7) .053 Uiso calc PR .55 1 H C32' .5841(15) .2923(17) .8430(7) .034(5) Uani d P .45 2 C H32C .5220(15) .2507(17) .8428(7) .041 Uiso calc PR .45 2 H H32D .5549(15) .3674(17) .8332(7) .041 Uiso calc PR .45 2 H C33 .6131(5) .2784(6) .8988(3) .050(2) Uani d . 1 . C H33A .5509(5) .2357(6) .9012(3) .060 Uiso calc R 1 1 H H33B .6787(5) .2287(6) .9092(3) .060 Uiso calc R 1 1 H C34 .5867(12) .3477(12) .9392(5) .048(4) Uani d P .55 1 C H34A .5248(12) .4013(12) .9277(5) .057 Uiso calc PR .55 1 H H34B .6516(12) .3858(12) .9393(5) .057 Uiso calc PR .55 1 H C34' .5246(14) .3021(13) .9427(6) .039(4) Uani d P .45 2 C H34C .4862(14) .3734(13) .9315(6) .046 Uiso calc PR .45 2 H H34D .4694(14) .2519(13) .9447(6) .046 Uiso calc PR .45 2 H C35 .5553(5) .2988(5) .9959(3) .047(2) Uani d . 1 . C H35A .4908(5) .2602(5) .9959(3) .057 Uiso calc R 1 1 H H35B .6174(5) .2459(5) 1.0076(3) .057 Uiso calc R 1 1 H C36 .5283(13) .3690(11) 1.0350(5) .049(4) Uani d P .55 1 C H36A .4658(13) .4216(11) 1.0234(5) .059 Uiso calc PR .55 1 H H36B .5926(13) .4081(11) 1.0349(5) .059 Uiso calc PR .55 1 H C36' .4657(13) .3210(14) 1.0391(6) .039(4) Uani d P .45 2 C H36C .4249(13) .3910(14) 1.0276(6) .047 Uiso calc PR .45 2 H H36D .4128(13) .2684(14) 1.0417(6) .047 Uiso calc PR .45 2 H C37 .4980(5) .3202(5) 1.0913(2) .045(2) Uani d . 1 . C H37A .4327(5) .2825(5) 1.0916(2) .053 Uiso calc R 1 1 H H37B .5599(5) .2666(5) 1.1027(2) .053 Uiso calc R 1 1 H C38 .4730(12) .3918(11) 1.1311(5) .048(3) Uani d P .55 1 C H38A .4131(12) .4469(11) 1.1189(5) .057 Uiso calc PR .55 1 H H38B .5393(12) .4277(11) 1.1315(5) .057 Uiso calc PR .55 1 H C38' .4100(12) .3443(14) 1.1346(6) .041(4) Uani d P .45 2 C H38C .3701(12) .4145(14) 1.1226(6) .050 Uiso calc PR .45 2 H H38D .3562(12) .2926(14) 1.1373(6) .050 Uiso calc PR .45 2 H C39 .4387(6) .3452(6) 1.1876(3) .059(2) Uani d . 1 . C C40 .8787(4) .6337(5) .7197(2) .0339(15) Uani d . 1 . C H40A .8016(4) .6254(5) .7336(2) .041 Uiso calc R 1 . H H40B .9001(4) .6962(5) .7315(2) .041 Uiso calc R 1 . H C41 .9559(5) .5338(5) .7420(3) .047(2) Uani d . 1 . C H41A .9401(5) .4737(5) .7264(3) .057 Uiso calc R 1 . H H41B 1.0334(5) .5461(5) .7307(3) .057 Uiso calc R 1 . H C42 .9469(7) .5030(8) .7990(3) .105(4) Uani d . 1 . C H42A .9078(7) .4394(8) .8047(3) .126 Uiso calc R 1 . H H42B 1.0239(7) .4770(8) .8072(3) .126 Uiso calc R 1 . H C43 .9049(8) .5539(7) .8399(3) .098(3) Uani d . 1 . C H43A .8280(8) .5812(7) .8320(3) .117 Uiso calc R 1 . H H43B .9450(8) .6168(7) .8353(3) .117 Uiso calc R 1 . H C44 .8973(6) .5174(6) .8955(3) .059(2) Uani d . 1 . C H44A .8402(6) .4684(6) .9022(3) .071 Uiso calc R 1 1 H H44B .9684(6) .4739(6) .9030(3) .071 Uiso calc R 1 1 H C45 .8744(13) .5840(12) .9348(6) .057(4) Uani d P .60 1 C H45A .8141(13) .6393(12) .9233(6) .068 Uiso calc PR .60 1 H H45B .9408(13) .6200(12) .9347(6) .068 Uiso calc PR .60 1 H C45' .8131(18) .544(2) .9405(7) .057(6) Uani d P .40 2 C H45C .7783(18) .617(2) .9296(7) .068 Uiso calc PR .40 2 H H45D .7544(18) .498(2) .9425(7) .068 Uiso calc PR .40 2 H C46 .8421(6) .5386(7) .9918(3) .064(2) Uani d . 1 . C H46A .7766(6) .5012(7) .9918(3) .077 Uiso calc R 1 1 H H46B .9031(6) .4843(7) 1.0035(3) .077 Uiso calc R 1 1 H C47 .8173(12) .6056(11) 1.0307(5) .053(4) Uani d P .60 1 C H47A .7561(12) .6595(11) 1.0189(5) .064 Uiso calc PR .60 1 H H47B .8826(12) .6434(11) 1.0303(5) .064 Uiso calc PR .60 1 H C47' .7513(15) .5633(16) 1.0361(6) .043(5) Uani d P .40 2 C H47C .7113(15) .6337(16) 1.0246(6) .052 Uiso calc PR .40 2 H H47D .6974(15) .5115(16) 1.0393(6) .052 Uiso calc PR .40 2 H C48 .7859(6) .5625(7) 1.0873(3) .063(2) Uani d . 1 . C H48A .7198(6) .5256(7) 1.0881(3) .076 Uiso calc R 1 1 H H48B .8467(6) .5084(7) 1.0994(3) .076 Uiso calc R 1 1 H C49 .7626(15) .6327(13) 1.1251(6) .074(5) Uani d P .60 1 C H49A .7019(15) .6867(13) 1.1126(6) .089 Uiso calc PR .60 1 H H49B .8286(15) .6699(13) 1.1237(6) .089 Uiso calc PR .60 1 H C49' .6983(16) .588(2) 1.1343(8) .062(6) Uani d P .40 2 C H49C .6553(16) .656(2) 1.1222(8) .074 Uiso calc PR .40 2 H H49D .6461(16) .534(2) 1.1391(8) .074 Uiso calc PR .40 2 H C50 .7299(7) .5930(7) 1.1844(3) .081(3) Uani d . 1 . C C51 .5802(4) .9522(5) .7267(2) .0316(15) Uani d . 1 . C H51A .6509(4) .9695(5) .7364(2) .038 Uiso calc R 1 . H H51B .5771(4) .8758(5) .7387(2) .038 Uiso calc R 1 . H C52 .4828(5) 1.0150(5) .7560(2) .040(2) Uani d . 1 . C H52A .4851(5) 1.0914(5) .7440(2) .048 Uiso calc R 1 . H H52B .4118(5) .9969(5) .7470(2) .048 Uiso calc R 1 . H C53 .4866(5) .9922(6) .8146(2) .048(2) Uani d . 1 . C H53A .5564(5) 1.0140(6) .8229(2) .057 Uiso calc R 1 . H H53B .4910(5) .9148(6) .8254(2) .057 Uiso calc R 1 . H C54 .3917(5) 1.0431(6) .8487(3) .051(2) Uani d . 1 . C H54A .3859(5) 1.1206(6) .8380(3) .062 Uiso calc R 1 . H H54B .3217(5) 1.0197(6) .8418(3) .062 Uiso calc R 1 . H C55 .4029(5) 1.0185(6) .9070(3) .056(2) Uani d . 1 . C H55A .4094(5) .9409(6) .9172(3) .067 Uiso calc R 1 . H H55B .4737(5) 1.0413(6) .9134(3) .067 Uiso calc R 1 . H C56 .3146(6) 1.0649(7) .9427(3) .066(2) Uani d . 1 . C H56A .2444(6) 1.0396(7) .9375(3) .079 Uiso calc R 1 . H H56B .3058(6) 1.1423(7) .9316(3) .079 Uiso calc R 1 . H C57 .3284(6) 1.0439(6) 1.0002(3) .061(2) Uani d . 1 . C H57A .3366(6) .9665(6) 1.0114(3) .073 Uiso calc R 1 . H H57B .3988(6) 1.0688(6) 1.0055(3) .073 Uiso calc R 1 . H C58 .2403(6) 1.0909(7) 1.0357(3) .080(3) Uani d . 1 . C H58A .1702(6) 1.0654(7) 1.0305(3) .096 Uiso calc R 1 . H H58B .2315(6) 1.1682(7) 1.0240(3) .096 Uiso calc R 1 . H C59 .2528(5) 1.0719(7) 1.0932(3) .063(2) Uani d . 1 . C H59A .2654(5) .9947(7) 1.1046(3) .076 Uiso calc R 1 . H H59B .3207(5) 1.1011(7) 1.0986(3) .076 Uiso calc R 1 . H C60 .1606(7) 1.1156(8) 1.1285(3) .098(3) Uani d . 1 . C H60A .0932(7) 1.0854(8) 1.1233(3) .117 Uiso calc R 1 . H H60B .1471(7) 1.1925(8) 1.1163(3) .117 Uiso calc R 1 . H C61 .1713(6) 1.0998(7) 1.1868(3) .077(3) Uani d . 1 . C H61A .184(4) 1.0242(7) 1.2002(4) .116 Uiso calc R 1 . H H61B .1032(18) 1.131(4) 1.2040(4) .116 Uiso calc R 1 . H H61C .234(3) 1.134(3) 1.1935(3) .116 Uiso calc R 1 . H C62 .2746(5) .6966(5) .7351(2) .040(2) Uani d . 1 . C H62A .2471(5) .6270(5) .7458(2) .047 Uiso calc R 1 . H H62B .3522(5) .6885(5) .7441(2) .047 Uiso calc R 1 . H C63 .2061(5) .7748(5) .7677(2) .045(2) Uani d . 1 . C H63A .2293(5) .8459(5) .7560(2) .054 Uiso calc R 1 . H H63B .1270(5) .7786(5) .7617(2) .054 Uiso calc R 1 . H C64 .2190(5) .7439(6) .8247(3) .055(2) Uani d . 1 . C H64A .2039(5) .6696(6) .8346(3) .066 Uiso calc R 1 . H H64B .2978(5) .7454(6) .8299(3) .066 Uiso calc R 1 . H C65 .1519(6) .8050(6) .8622(3) .056(2) Uani d . 1 . C H65A .0731(6) .8048(6) .8568(3) .068 Uiso calc R 1 . H H65B .1682(6) .8790(6) .8531(3) .068 Uiso calc R 1 . H C66 .1652(5) .7706(6) .9195(3) .054(2) Uani d . 1 . C H66A .1545(5) .6950(6) .9276(3) .065 Uiso calc R 1 . H H66B .2431(5) .7753(6) .9248(3) .065 Uiso calc R 1 . H C67 .0948(6) .8246(6) .9593(3) .070(2) Uani d . 1 . C H67A .1063(6) .9000(6) .9511(3) .084 Uiso calc R 1 . H H67B .0170(6) .8208(6) .9533(3) .084 Uiso calc R 1 . H C68 .1053(6) .7914(6) 1.0160(3) .058(2) Uani d . 1 . C H68A .0984(6) .7150(6) 1.0237(3) .069 Uiso calc R 1 . H H68B .1820(6) .7993(6) 1.0222(3) .069 Uiso calc R 1 . H C69 .0319(6) .8408(6) 1.0559(3) .069(2) Uani d . 1 . C H69A .0379(6) .9174(6) 1.0476(3) .083 Uiso calc R 1 . H H69B -.0446(6) .8319(6) 1.0498(3) .083 Uiso calc R 1 . H C70 .0411(6) .8109(6) 1.1118(3) .062(2) Uani d . 1 . C H70A .1177(6) .8188(6) 1.1181(3) .075 Uiso calc R 1 . H H70B .0333(6) .7347(6) 1.1205(3) .075 Uiso calc R 1 . H C71 -.0329(7) .8638(8) 1.1500(3) .087(3) Uani d . 1 . C H71A -.1094(7) .8553(8) 1.1438(3) .104 Uiso calc R 1 . H H71B -.0256(7) .9400(8) 1.1410(3) .104 Uiso calc R 1 . H C72 -.0236(8) .8348(9) 1.2069(3) .108(3) Uani d . 1 . C H72A -.087(3) .870(4) 1.2254(3) .161 Uiso calc R 1 . H H72B .045(3) .857(5) 1.2157(5) .161 Uiso calc R 1 . H H72C -.022(6) .7583(10) 1.2169(5) .161 Uiso calc R 1 . H O4 .7211(4) .3190(3) .5760(2) .0514(12) Uani d . 1 . O H4 .660(3) .340(2) .564(3) .077 Uiso calc R 1 . H O5 .9156(4) .3913(4) .5356(2) .0683(15) Uani d . 1 . O H5 .909(6) .3269(14) .5395(16) .102 Uiso calc R 1 . H O6 1.0043(4) .5414(4) .5750(2) .0629(14) Uani d . 1 . O H6 1.008(3) .6053(16) .575(3) .094 Uiso calc R 1 . H O10 .9656(3) .7673(3) .5609(2) .0378(11) Uani d . 1 . O H10 .9468(10) .721(4) .546(2) .057 Uiso calc R 1 . H O11 .8705(3) .9609(3) .51623(15) .0359(10) Uani d . 1 . O H11 .857(4) 1.0267(3) .5126(10) .054 Uiso calc R 1 . H O12 .6878(3) 1.0648(3) .5639(2) .0368(11) Uani d . 1 . O H12 .6200(11) 1.077(2) .572(2) .055 Uiso calc R 1 . H O16 .4607(3) 1.1148(3) .5883(2) .0452(12) Uani d . 1 . O H16 .415(2) 1.155(2) .570(2) .068 Uiso calc R 1 . H O17 .2661(3) 1.0774(3) .5542(2) .0483(13) Uani d . 1 . O H17 .213(4) 1.054(2) .544(2) .072 Uiso calc R 1 . H O18 .1713(3) .8871(3) .5941(2) .0414(11) Uani d . 1 . O H18 .1200(13) .934(3) .601(2) .062 Uiso calc R 1 . H O22 .2041(4) .6804(4) .5765(2) .0542(13) Uani d . 1 . O H22 .201(4) .666(4) .5468(11) .081 Uiso calc R 1 . H O23 .3075(4) .5203(4) .5277(2) .0642(15) Uani d . 1 . O H23 .355(3) .534(7) .5028(6) .096 Uiso calc R 1 . H O24 .4945(4) .3883(4) .5671(2) .0577(14) Uani d . 1 . O H24 .4491(14) .366(4) .551(3) .087 Uiso calc R 1 . H O1S .3557(4) 1.2876(3) .5274(2) .0474(12) Uani d D 1 . O H1S .365(6) 1.2243(3) .5413(4) .071 Uiso calc R 1 . H C1S .3504(9) 1.2939(7) .4725(3) .108(4) Uani d D 1 . C H1S1 .3408(9) 1.3688(7) .4557(3) .130 Uiso calc R 1 . H H1S2 .2863(9) 1.2604(7) .4658(3) .130 Uiso calc R 1 . H C2S .4542(9) 1.2392(9) .4504(4) .144(6) Uani d D 1 . C H2S1 .452(3) 1.246(6) .4128(6) .217 Uiso calc R 1 . H H2S2 .461(4) 1.1644(18) .466(3) .217 Uiso calc R 1 . H H2S3 .5175(10) 1.271(5) .458(3) .217 Uiso calc R 1 . H O2S .0239(4) 1.0588(5) .6145(2) .081(2) Uani d D 1 . O H2S .045(7) 1.118(4) .6143(16) .122 Uiso calc R 1 . H C3S -.0396(6) 1.0265(7) .6640(3) .085(3) Uani d D 1 . C H3S1 .0111(6) 1.0099(7) .6922(3) .102 Uiso calc R 1 . H H3S2 -.0726(6) .9616(7) .6622(3) .102 Uiso calc R 1 . H C4S -.1305(6) 1.1115(7) .6767(4) .090(3) Uani d D 1 . C H4S1 -.0984(9) 1.1764(15) .678(2) .135 Uiso calc R 1 . H H4S2 -.169(3) 1.088(2) .7106(11) .135 Uiso calc R 1 . H H4S3 -.184(3) 1.125(3) .6501(13) .135 Uiso calc R 1 . H O3S 1.1420(8) .2956(11) .5890(5) .113(4) Uani d PDU .50 . O H3S 1.105(16) .246(12) .5901(7) .169 Uiso calc PR .50 . H C5S 1.1511(11) .3135(13) .6402(5) .086(5) Uani d PDU .50 . C H5S1 1.0817(11) .2966(13) .6608(5) .103 Uiso calc PR .50 . H H5S2 1.1536(11) .3902(13) .6383(5) .103 Uiso calc PR .50 . H C6S 1.2441(9) .2581(12) .6706(5) .062(4) Uani d PDU .50 . C H6S1 1.237(4) .1824(15) .678(3) .093 Uiso calc PR .50 . H H6S2 1.242(5) .286(5) .7031(18) .093 Uiso calc PR .50 . H H6S3 1.3144(10) .269(6) .6503(16) .093 Uiso calc PR .50 . H O4W .9055(3) 1.1604(3) .5299(2) .0477(12) Uani d . 1 . O H4W1 .8430 1.1997 .5483 .071 Uiso d . 1 . H H4W2 .9304 1.2249 .5112 .071 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 C1 .054(4) .031(4) .024(4) -.014(3) -.010(3) .002(3) C2 .049(4) .027(4) .036(4) .003(3) -.010(3) -.008(3) C3 .049(4) .029(4) .022(4) -.002(3) -.007(3) .000(3) C4 .065(5) .022(4) .024(4) .001(3) -.007(3) -.007(3) C5 .065(5) .028(4) .027(4) .001(3) .010(3) -.012(3) C6 .040(4) .040(4) .035(4) -.005(3) .010(3) -.003(3) C7 .039(4) .016(3) .023(3) -.001(3) .002(3) -.003(3) C8 .033(3) .022(3) .026(4) .003(2) .004(2) .002(3) C9 .032(3) .022(3) .026(4) -.002(3) -.004(3) -.004(3) C10 .031(3) .022(3) .022(3) -.001(3) .004(2) -.007(3) C11 .031(3) .023(3) .020(3) -.005(3) -.001(2) -.002(3) C12 .036(3) .021(3) .028(4) .002(3) -.010(3) -.004(3) C13 .026(3) .021(3) .023(3) -.002(2) -.001(2) -.004(3) C14 .025(3) .026(3) .023(3) -.004(2) -.006(2) -.003(3) C15 .028(3) .026(4) .024(4) .001(3) -.004(2) -.003(3) C16 .034(4) .024(4) .032(4) -.010(3) -.006(3) .002(3) C17 .034(4) .026(4) .034(4) -.010(3) -.013(3) .008(3) C18 .024(3) .034(4) .036(4) -.005(3) -.012(3) .001(3) C19 .026(3) .029(4) .033(4) -.005(3) -.006(3) -.004(3) C20 .031(3) .028(4) .034(4) -.003(3) -.006(3) .005(3) C21 .036(3) .032(4) .029(4) -.006(3) -.008(3) .000(3) C22 .051(4) .031(4) .043(4) -.001(3) -.025(3) -.002(3) C23 .084(5) .037(4) .040(4) -.008(4) -.038(4) -.003(4) C24 .065(4) .024(4) .041(4) -.003(3) -.016(3) -.017(3) C25 .045(4) .020(3) .026(4) .004(3) -.002(3) -.003(3) C26 .025(3) .031(4) .023(3) -.005(3) .001(2) -.006(3) C27 .030(3) .028(4) .020(3) .003(3) -.006(2) .000(3) C28 .045(4) .025(4) .029(4) -.008(3) -.011(3) -.003(3) C29 .046(4) .042(4) .030(4) -.009(3) -.008(3) .004(3) C30 .056(4) .038(4) .036(4) -.003(3) -.007(3) .001(3) C31 .096(6) .120(8) .032(5) .059(6) -.002(4) .007(5) C32 .038(13) .054(11) .043(9) -.007(8) -.020(9) -.003(8) C32' .026(13) .053(14) .019(8) .003(8) -.012(9) .010(9) C33 .054(4) .052(5) .039(5) .002(3) -.008(3) .003(4) C34 .058(10) .046(10) .038(9) -.001(7) -.010(7) -.006(7) C34' .056(12) .031(10) .028(9) -.012(7) -.008(8) .006(7) C35 .047(4) .055(5) .039(5) -.005(3) -.005(3) -.003(4) C36 .066(11) .037(9) .041(9) .003(7) -.004(7) -.008(7) C36' .044(11) .041(11) .034(10) -.008(7) -.001(7) -.008(8) C37 .050(4) .052(5) .029(4) -.001(3) -.002(3) -.005(4) C38 .049(9) .045(9) .053(9) -.012(6) -.010(7) -.009(7) C38' .028(10) .048(11) .047(11) -.014(7) -.001(7) .002(8) C39 .076(5) .070(6) .030(4) -.015(4) .003(3) -.004(4) C40 .041(3) .030(4) .030(4) .001(3) -.008(3) -.003(3) C41 .058(4) .034(4) .048(5) .002(3) -.016(3) -.005(4) C42 .122(7) .107(8) .051(6) .061(6) -.001(5) .020(6) C43 .162(9) .073(7) .043(6) .047(6) -.017(5) -.008(5) C44 .060(5) .076(6) .039(5) -.006(4) -.005(3) -.003(5) C45 .064(12) .045(10) .056(10) -.016(7) -.013(8) .015(8) C45' .066(17) .067(18) .025(12) .008(11) -.006(11) .014(11) C46 .055(5) .090(7) .045(5) -.012(4) -.006(4) .003(5) C47 .065(11) .052(9) .043(9) -.012(7) -.015(7) -.001(7) C47' .041(12) .055(13) .033(11) -.012(9) -.011(8) .000(9) C48 .062(5) .078(6) .049(5) -.011(4) -.009(4) -.002(5) C49 .089(13) .073(12) .062(11) -.020(9) -.020(9) .005(9) C49' .045(14) .083(19) .055(15) .001(11) -.001(10) -.013(13) C50 .102(6) .100(7) .036(5) -.020(5) -.011(4) .011(5) C51 .026(3) .035(4) .035(4) -.004(3) -.002(3) -.008(3) C52 .039(4) .047(4) .036(4) -.003(3) .000(3) -.015(3) C53 .053(4) .055(5) .033(4) .008(3) .001(3) -.013(4) C54 .043(4) .063(5) .050(5) -.006(3) .013(3) -.025(4) C55 .073(5) .057(5) .034(4) .013(4) .006(3) -.018(4) C56 .059(5) .097(7) .044(5) -.014(4) .013(4) -.027(5) C57 .066(5) .076(6) .038(5) -.004(4) .011(3) -.015(4) C58 .076(5) .114(8) .043(5) .002(5) .017(4) -.020(5) C59 .045(4) .098(7) .049(5) .005(4) .001(3) -.032(5) C60 .090(6) .145(10) .048(6) .017(6) .015(4) -.024(6) C61 .071(5) .119(8) .047(5) .000(5) -.001(4) -.041(5) C62 .043(4) .039(4) .034(4) -.007(3) -.003(3) .002(3) C63 .042(4) .043(4) .044(5) -.002(3) .002(3) -.001(4) C64 .064(4) .063(5) .031(4) .005(4) .002(3) .000(4) C65 .067(5) .052(5) .043(5) .009(4) .003(4) -.006(4) C66 .063(4) .051(5) .041(5) .014(4) .000(3) -.003(4) C67 .096(6) .070(6) .032(5) .025(4) -.001(4) -.002(4) C68 .072(5) .049(5) .043(5) .009(4) .003(4) .001(4) C69 .092(6) .067(6) .037(5) .016(4) .007(4) -.006(4) C70 .078(5) .063(6) .038(5) .005(4) .009(4) -.003(4) C71 .114(7) .097(8) .043(6) .008(5) .009(5) -.018(5) C72 .134(8) .137(10) .051(7) -.016(7) .007(5) -.022(6) O4 .073(3) .040(3) .046(3) .000(2) -.012(2) -.020(3) O5 .111(4) .038(3) .056(4) -.011(3) .031(3) -.029(3) O6 .088(3) .033(3) .064(4) -.015(3) .040(3) -.019(3) O10 .044(2) .033(3) .036(3) .001(2) .007(2) -.015(2) O11 .055(2) .025(2) .024(2) -.003(2) .005(2) .002(2) O12 .041(2) .028(3) .033(3) .005(2) .000(2) .007(2) O16 .040(2) .034(3) .059(3) -.008(2) -.022(2) .015(2) O17 .043(3) .041(3) .057(3) -.012(2) -.031(2) .023(2) O18 .036(2) .030(3) .060(3) -.004(2) -.022(2) -.004(2) O22 .072(3) .044(3) .053(3) .001(2) -.045(3) -.010(3) O23 .094(4) .055(3) .052(3) .009(3) -.047(3) -.023(3) O24 .080(3) .049(3) .051(3) .000(3) -.031(3) -.021(3) O1S .064(3) .033(3) .045(3) -.003(2) -.021(2) .003(2) C1S .216(12) .080(7) .045(6) -.069(8) -.070(7) .019(5) C2S .218(13) .151(12) .085(8) -.093(10) .082(8) -.080(8) O2S .058(3) .115(5) .067(4) .014(3) -.004(3) -.021(4) C3S .092(6) .096(8) .061(6) .008(5) -.009(5) -.013(6) C4S .093(6) .091(7) .090(7) .004(5) -.010(5) -.039(6) O3S .048(6) .142(9) .142(9) .042(5) .003(6) -.050(7) C5S .074(8) .086(9) .068(8) .035(7) .039(7) .007(7) C6S .050(7) .088(9) .041(7) -.024(6) .026(6) .004(7) O4W .050(2) .037(3) .052(3) -.012(2) .004(2) .005(2) 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 C1 C28 . 1.396(8) Y C1 C24 . 1.405(8) Y C1 C2 . 1.525(7) Y C2 C29 . 1.530(8) Y C2 C3 . 1.544(8) Y C2 H2 . .98 ? C3 C4 . 1.380(8) Y C3 C25 . 1.409(8) Y C4 O4 . 1.375(7) Y C4 C5 . 1.388(8) Y C5 C6 . 1.368(9) Y C5 O5 . 1.376(7) Y C6 C7 . 1.378(8) Y C6 O6 . 1.405(7) Y C7 C25 . 1.381(7) Y C7 C8 . 1.534(8) Y C8 C40 . 1.513(7) Y C8 C9 . 1.539(7) Y C8 H8 . .98 ? C9 C26 . 1.390(7) Y C9 C10 . 1.393(7) Y C10 O10 . 1.382(6) Y C10 C11 . 1.386(7) Y C11 C12 . 1.385(7) Y C11 O11 . 1.390(6) Y C12 O12 . 1.357(6) Y C12 C13 . 1.408(7) Y C13 C26 . 1.381(7) Y C13 C14 . 1.520(7) Y C14 C51 . 1.507(7) Y C14 C15 . 1.548(7) Y C14 H14 . .98 ? C15 C27 . 1.377(7) Y C15 C16 . 1.381(7) Y C16 O16 . 1.382(6) Y C16 C17 . 1.393(7) Y C17 C18 . 1.369(7) Y C17 O17 . 1.372(6) Y C18 C19 . 1.400(7) Y C18 O18 . 1.412(6) Y C19 C27 . 1.382(7) Y C19 C20 . 1.524(8) Y C20 C21 . 1.516(8) Y C20 C62 . 1.539(8) Y C20 H20 . .98 ? C21 C28 . 1.387(7) Y C21 C22 . 1.391(8) Y C22 O22 . 1.383(6) Y C22 C23 . 1.392(9) Y C23 O23 . 1.370(7) Y C23 C24 . 1.386(8) Y C24 O24 . 1.383(7) Y C25 H25 . .93 ? C26 H26 . .93 ? C27 H27 . .93 ? C28 H28 . .93 ? C29 C30 . 1.547(8) ? C29 H29A . .97 ? C29 H29B . .97 ? C30 C31 . 1.435(9) ? C30 H30A . .97 ? C30 H30B . .97 ? C31 C32 . 1.33(2) ? C31 C32' . 1.40(2) ? C31 H31A . .97 ? C31 H31B . .97 ? C32 C33 . 1.50(2) ? C32 H32A . .97 ? C32 H32B . .97 ? C32' C33 . 1.49(2) ? C32' H32C . .97 ? C32' H32D . .97 ? C33 C34 . 1.459(14) ? C33 C34' . 1.51(2) ? C33 H33A . .97 ? C33 H33B . .97 ? C34 C35 . 1.517(14) ? C34 H34A . .97 ? C34 H34B . .97 ? C34' C35 . 1.45(2) ? C34' H34C . .97 ? C34' H34D . .97 ? C35 C36 . 1.442(14) ? C35 C36' . 1.50(2) ? C35 H35A . .97 ? C35 H35B . .97 ? C36 C37 . 1.504(14) ? C36 H36A . .97 ? C36 H36B . .97 ? C36' C37 . 1.435(15) ? C36' H36C . .97 ? C36' H36D . .97 ? C37 C38 . 1.467(14) ? C37 C38' . 1.499(15) ? C37 H37A . .97 ? C37 H37B . .97 ? C38 C39 . 1.512(15) ? C38 H38A . .97 ? C38 H38B . .97 ? C38' C39 . 1.44(2) ? C38' H38C . .97 ? C38' H38D . .97 ? C40 C41 . 1.529(7) ? C40 H40A . .97 ? C40 H40B . .97 ? C41 C42 . 1.450(10) ? C41 H41A . .97 ? C41 H41B . .97 ? C42 C43 . 1.348(11) ? C42 H42A . .97 ? C42 H42B . .97 ? C43 C44 . 1.424(10) ? C43 H43A . .97 ? C43 H43B . .97 ? C44 C45 . 1.41(2) ? C44 C45' . 1.51(2) ? C44 H44A . .97 ? C44 H44B . .97 ? C45 C46 . 1.51(2) ? C45 H45A . .97 ? C45 H45B . .97 ? C45' C46 . 1.39(2) ? C45' H45C . .97 ? C45' H45D . .97 ? C46 C47 . 1.409(14) ? C46 C47' . 1.54(2) ? C46 H46A . .97 ? C46 H46B . .97 ? C47 C48 . 1.493(14) ? C47 H47A . .97 ? C47 H47B . .97 ? C47' C48 . 1.42(2) ? C47' H47C . .97 ? C47' H47D . .97 ? C48 C49 . 1.41(2) ? C48 C49' . 1.57(2) ? C48 H48A . .97 ? C48 H48B . .97 ? C49 C50 . 1.55(2) ? C49 H49A . .97 ? C49 H49B . .97 ? C49' C50 . 1.40(2) ? C49' H49C . .97 ? C49' H49D . .97 ? C51 C52 . 1.534(7) ? C51 H51A . .97 ? C51 H51B . .97 ? C52 C53 . 1.492(8) ? C52 H52A . .97 ? C52 H52B . .97 ? C53 C54 . 1.512(8) ? C53 H53A . .97 ? C53 H53B . .97 ? C54 C55 . 1.494(9) ? C54 H54A . .97 ? C54 H54B . .97 ? C55 C56 . 1.463(8) ? C55 H55A . .97 ? C55 H55B . .97 ? C56 C57 . 1.479(9) ? C56 H56A . .97 ? C56 H56B . .97 ? C57 C58 . 1.461(9) ? C57 H57A . .97 ? C57 H57B . .97 ? C58 C59 . 1.477(9) ? C58 H58A . .97 ? C58 H58B . .97 ? C59 C60 . 1.472(9) ? C59 H59A . .97 ? C59 H59B . .97 ? C60 C61 . 1.495(10) ? C60 H60A . .97 ? C60 H60B . .97 ? C61 H61A . .96 ? C61 H61B . .96 ? C61 H61C . .96 ? C62 C63 . 1.515(8) ? C62 H62A . .97 ? C62 H62B . .97 ? C63 C64 . 1.471(8) ? C63 H63A . .97 ? C63 H63B . .97 ? C64 C65 . 1.456(9) ? C64 H64A . .97 ? C64 H64B . .97 ? C65 C66 . 1.481(9) ? C65 H65A . .97 ? C65 H65B . .97 ? C66 C67 . 1.465(9) ? C66 H66A . .97 ? C66 H66B . .97 ? C67 C68 . 1.463(9) ? C67 H67A . .97 ? C67 H67B . .97 ? C68 C69 . 1.454(9) ? C68 H68A . .97 ? C68 H68B . .97 ? C69 C70 . 1.435(9) ? C69 H69A . .97 ? C69 H69B . .97 ? C70 C71 . 1.450(9) ? C70 H70A . .97 ? C70 H70B . .97 ? C71 C72 . 1.458(10) ? C71 H71A . .97 ? C71 H71B . .97 ? C72 H72A . .96 ? C72 H72B . .96 ? C72 H72C . .96 ? O4 H4 . .82 ? O5 H5 . .82 ? O6 H6 . .82 ? O10 H10 . .82 ? O11 H11 . .82 ? O12 H12 . .82 ? O16 H16 . .82 ? O17 H17 . .82 ? O18 H18 . .82 ? O22 H22 . .82 ? O23 H23 . .82 ? O24 H24 . .82 ? O1S C1S . 1.411(7) ? O1S H1S . .82 ? C1S C2S . 1.456(8) ? C1S H1S1 . .97 ? C1S H1S2 . .97 ? C2S H2S1 . .96 ? C2S H2S2 . .96 ? C2S H2S3 . .96 ? O2S C3S . 1.443(7) ? O2S H2S . .82 ? C3S C4S . 1.483(7) ? C3S H3S1 . .97 ? C3S H3S2 . .97 ? C4S H4S1 . .96 ? C4S H4S2 . .96 ? C4S H4S3 . .96 ? O3S C5S . 1.394(9) ? O3S H3S . .82 ? C5S C6S . 1.459(9) ? C5S H5S1 . .97 ? C5S H5S2 . .97 ? C6S H6S1 . .96 ? C6S H6S2 . .96 ? C6S H6S3 . .96 ? O4W H4W1 . .973(4) ? O4W H4W2 . .945(4) ? _cod_database_code 2007446