#------------------------------------------------------------------------------ #$Date: 2011-09-17 23:27:16 +0300 (Sat, 17 Sep 2011) $ #$Revision: 26029 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/2013218.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_2013218 _journal_name_full 'Acta Crystallographica, Section C' _journal_year 2003 _journal_volume 59 _journal_page_first o80 _journal_page_last o82 _publ_section_title ; A new structure of estra-1,3,5(10)-triene-3,17\b-diol solvate: estradiol-methanol-water (3/2/1) ; _space_group_IT_number 4 _symmetry_space_group_name_Hall 'P 2yb' _symmetry_space_group_name_H-M 'P 1 21 1' _[local]_cod_cif_authors_sg_H-M 'P 21' loop_ _publ_author_name 'Parrish, Damon A.' 'Pinkerton, A. Alan' _chemical_name_common 'estradiol' _chemical_formula_moiety 'C18 H24 O2 , 0.67C H4 O , 0.33H2 O' _chemical_formula_sum 'C18.67 H27.33 O3' _chemical_formula_weight 299.74 _symmetry_cell_setting 'monoclinic' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y+1/2, -z' _cell_length_a 11.7152(4) _cell_length_b 19.6270(6) _cell_length_c 12.1310(4) _cell_angle_alpha 90 _cell_angle_beta 117.9780(10) _cell_angle_gamma 90 _cell_volume 2463.34(14) _cell_formula_units_Z 6 _cell_measurement_temperature 298.0(10) _exptl_crystal_density_diffrn 1.212 _diffrn_ambient_temperature 298(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 O1A -0.58213(11) -0.44581(7) -0.24230(11) 0.0243(2) Uani d . 1 . . O H1OA -0.564(3) -0.4213(14) -0.191(2) 0.035(7) Uiso d . 1 . . H O1B -0.36786(12) -0.07606(7) -0.02309(10) 0.0242(2) Uani d . 1 . . O H1OB -0.310(3) -0.0470(16) -0.011(3) 0.060(9) Uiso d . 1 . . H O1C 0.38139(12) -0.14101(7) 0.19736(10) 0.0252(2) Uani d . 1 . . O H1OC 0.426(2) -0.1207(13) 0.180(2) 0.031(6) Uiso d . 1 . . H C1A -0.87445(15) -0.46604(8) -0.53895(14) 0.0220(3) Uani d . 1 . . C H1A -0.9140 -0.4997 -0.5989 0.030(6) Uiso calc R 1 . . H C1B -0.66131(15) -0.10511(8) -0.31570(14) 0.0215(3) Uani d . 1 . . C H1B -0.7382 -0.1292 -0.3429 0.016(4) Uiso calc R 1 . . H C1C 0.10431(16) -0.11852(8) -0.11370(14) 0.0211(3) Uani d . 1 . . C H1C 0.0847 -0.0978 -0.1895 0.032(6) Uiso calc R 1 . . H O2A -1.54143(11) -0.36438(7) -1.05600(10) 0.0258(2) Uani d . 1 . . O H2OA -1.588(2) -0.3607(12) -1.028(2) 0.031(6) Uiso d . 1 . . H O2B -1.16785(11) 0.00670(7) -0.96783(11) 0.0265(2) Uani d . 1 . . O H2OB -1.181(2) 0.0430(13) -0.965(2) 0.024(6) Uiso d . 1 . . H O2C -0.54233(12) -0.24553(7) -0.63644(11) 0.0262(2) Uani d . 1 . . O H2OC -0.558(2) -0.2163(13) -0.679(2) 0.028(6) Uiso d . 1 . . H C2A -0.75822(16) -0.48097(8) -0.43363(14) 0.0228(3) Uani d . 1 . . C H2A -0.7215 -0.5240 -0.4232 0.025(5) Uiso calc R 1 . . H C2B -0.57070(16) -0.10814(8) -0.19012(14) 0.0227(3) Uani d . 1 . . C H2B -0.5871 -0.1338 -0.1347 0.039(6) Uiso calc R 1 . . H C2C 0.22891(15) -0.11229(8) -0.01588(14) 0.0220(3) Uani d . 1 . . C H2C 0.2909 -0.0873 -0.0259 0.034(6) Uiso calc R 1 . . H O3 0.55538(14) -0.07846(8) 0.16279(14) 0.0310(3) Uani d . 1 . . O H3OA 0.562(3) -0.0433(19) 0.182(3) 0.064(10) Uiso d . 1 . . H H3OB 0.572(3) -0.0802(15) 0.109(3) 0.044(7) Uiso d . 1 . . H C3A -0.69777(14) -0.43054(8) -0.34417(13) 0.0194(3) Uani d . 1 . . C C3B -0.45539(14) -0.07245(8) -0.14829(13) 0.0193(3) Uani d . 1 . . C C3C 0.25995(15) -0.14399(8) 0.09777(13) 0.0201(3) Uani d . 1 . . C C4A -0.75440(14) -0.36653(8) -0.36054(13) 0.0180(2) Uani d . 1 . . C H4A -0.7134 -0.3329 -0.3008 0.018(5) Uiso calc R 1 . . H C4B -0.43123(14) -0.03468(8) -0.23238(13) 0.0185(2) Uani d . 1 . . C H4B -0.3535 -0.0113 -0.2043 0.014(4) Uiso calc R 1 . . H C4C 0.16536(15) -0.17949(8) 0.11182(13) 0.0201(3) Uani d . 1 . . C H4C 0.1860 -0.2000 0.1880 0.023(5) Uiso calc R 1 . . H O4A -0.68702(12) -0.35029(7) -0.77190(11) 0.0278(2) Uani d . 1 . . O H4OA -0.638(3) -0.3198(15) -0.726(2) 0.042(7) Uiso d . 1 . . H O4B -1.74589(11) -0.35945(6) -1.01033(11) 0.0253(2) Uani d . 1 . . O H4OB -1.732(2) -0.3502(12) -0.943(2) 0.032(6) Uiso d . 1 . . H C5A -0.87205(13) -0.35197(7) -0.46537(12) 0.0167(2) Uani d . 1 . . C C5B -0.52322(14) -0.03151(7) -0.35913(13) 0.0171(2) Uani d . 1 . . C C5C 0.03962(14) -0.18516(8) 0.01380(13) 0.0186(2) Uani d . 1 . . C C6A -0.93086(15) -0.28226(8) -0.47474(13) 0.0206(3) Uani d . 1 . . C H6A -0.8625 -0.2485 -0.4446 0.024(5) Uiso calc R 1 . . H H6B -0.9712 -0.2809 -0.4209 0.027(5) Uiso calc R 1 . . H C6B -0.49137(14) 0.01254(8) -0.44334(13) 0.0205(3) Uani d . 1 . . C H6C -0.4035 0.0031 -0.4267 0.020(5) Uiso calc R 1 . . H H6D -0.4955 0.0600 -0.4235 0.038(6) Uiso calc R 1 . . H C6C -0.05782(15) -0.22562(9) 0.03581(13) 0.0223(3) Uani d . 1 . . C H6E -0.0497 -0.2134 0.1167 0.038(6) Uiso calc R 1 . . H H6F -0.0379 -0.2737 0.0380 0.021(5) Uiso calc R 1 . . H C7A -1.03110(15) -0.26353(8) -0.60694(14) 0.0212(3) Uani d . 1 . . C H7A -0.9883 -0.2536 -0.6568 0.022(5) Uiso calc R 1 . . H H7B -1.0775 -0.2230 -0.6050 0.035(6) Uiso calc R 1 . . H C7B -0.58222(14) 0.00116(9) -0.58210(13) 0.0216(3) Uani d . 1 . . C H7C -0.5605 -0.0413 -0.6087 0.016(4) Uiso calc R 1 . . H H7D -0.5720 0.0379 -0.6303 0.020(5) Uiso calc R 1 . . H C7C -0.19687(15) -0.21376(9) -0.06365(13) 0.0230(3) Uani d . 1 . . C H7E -0.2253 -0.1691 -0.0525 0.033(6) Uiso calc R 1 . . H H7F -0.2528 -0.2476 -0.0555 0.029(5) Uiso calc R 1 . . H C8A -1.12641(13) -0.32245(7) -0.66598(12) 0.0157(2) Uani d . 1 . . C H8A -1.1645 -0.3340 -0.6117 0.013(4) Uiso calc R 1 . . H C8B -0.72234(13) -0.00134(8) -0.60554(12) 0.0174(2) Uani d . 1 . . C H8B -0.7396 0.0394 -0.5689 0.011(4) Uiso calc R 1 . . H C8C -0.20613(14) -0.21864(7) -0.19346(12) 0.0167(2) Uani d . 1 . . C H8C -0.1660 -0.2615 -0.1987 0.018(5) Uiso calc R 1 . . H C9A -1.05536(14) -0.38532(7) -0.67877(12) 0.0180(2) Uani d . 1 . . C H9A -1.0260 -0.3731 -0.7397 0.026(5) Uiso calc R 1 . . H C9B -0.74143(14) -0.06525(8) -0.54097(13) 0.0187(2) Uani d . 1 . . C H9B -0.7250 -0.1050 -0.5804 0.017(4) Uiso calc R 1 . . H C9C -0.13013(14) -0.15915(7) -0.21100(13) 0.0182(2) Uani d . 1 . . C H9C -0.1744 -0.1172 -0.2089 0.026(5) Uiso calc R 1 . . H C10A -0.93396(14) -0.40215(7) -0.55787(13) 0.0176(2) Uani d . 1 . . C C10B -0.64086(14) -0.06704(7) -0.40294(13) 0.0179(2) Uani d . 1 . . C C10C 0.00703(14) -0.15472(7) -0.10297(13) 0.0181(2) Uani d . 1 . . C C11A -1.14894(17) -0.44601(8) -0.73560(16) 0.0278(3) Uani d . 1 . . C H11A -1.1024 -0.4842 -0.7461 0.038(6) Uiso calc R 1 . . H H11B -1.1812 -0.4598 -0.6785 0.037(6) Uiso calc R 1 . . H C11B -0.88177(14) -0.07140(9) -0.56326(14) 0.0221(3) Uani d . 1 . . C H11D -0.8992 -0.0348 -0.5196 0.023(5) Uiso calc R 1 . . H H11C -0.8917 -0.1142 -0.5286 0.024(5) Uiso calc R 1 . . H C11C -0.13627(15) -0.16209(8) -0.34092(13) 0.0216(3) Uani d . 1 . . C H11F -0.0946 -0.1219 -0.3521 0.026(5) Uiso calc R 1 . . H H11E -0.0888 -0.2017 -0.3449 0.020(5) Uiso calc R 1 . . H C12A -1.26406(16) -0.42772(9) -0.86301(15) 0.0258(3) Uani d . 1 . . C H12B -1.2331 -0.4200 -0.9234 0.032(6) Uiso calc R 1 . . H H12A -1.3243 -0.4656 -0.8922 0.024(5) Uiso calc R 1 . . H C12B -0.98135(15) -0.06837(9) -0.70274(14) 0.0231(3) Uani d . 1 . . C H12D -0.9733 -0.1089 -0.7444 0.027(5) Uiso calc R 1 . . H H12C -1.0679 -0.0676 -0.7112 0.039(6) Uiso calc R 1 . . H C12C -0.27582(15) -0.16589(8) -0.44779(14) 0.0220(3) Uani d . 1 . . C H12F -0.3199 -0.1234 -0.4521 0.025(5) Uiso calc R 1 . . H H12E -0.2743 -0.1721 -0.5264 0.027(5) Uiso calc R 1 . . H C13A -1.33352(13) -0.36405(7) -0.85340(12) 0.0172(2) Uani d . 1 . . C C13B -0.96102(14) -0.00486(8) -0.76528(13) 0.0184(2) Uani d . 1 . . C C13C -0.34993(14) -0.22482(7) -0.42817(12) 0.0177(2) Uani d . 1 . . C C14A -1.23506(14) -0.30552(7) -0.79588(13) 0.0177(2) Uani d . 1 . . C H14A -1.1939 -0.3001 -0.8495 0.024(5) Uiso calc R 1 . . H C14B -0.82073(14) -0.00455(8) -0.74365(12) 0.0181(2) Uani d . 1 . . C H14B -0.8073 -0.0484 -0.7745 0.023(5) Uiso calc R 1 . . H C14C -0.34407(14) -0.21704(8) -0.29916(13) 0.0184(2) Uani d . 1 . . C H14C -0.3777 -0.1715 -0.2978 0.024(5) Uiso calc R 1 . . H C15A -1.31869(16) -0.24181(8) -0.81685(15) 0.0260(3) Uani d . 1 . . C H15A -1.2746 -0.2013 -0.8229 0.041(7) Uiso calc R 1 . . H H15B -1.3407 -0.2359 -0.7497 0.039(6) Uiso calc R 1 . . H C15B -0.81885(16) 0.04996(9) -0.83370(14) 0.0246(3) Uani d . 1 . . C H15C -0.7528 0.0401 -0.8582 0.023(5) Uiso calc R 1 . . H H15D -0.8032 0.0948 -0.7959 0.021(5) Uiso calc R 1 . . H C15C -0.44498(16) -0.26782(9) -0.30191(14) 0.0248(3) Uani d . 1 . . C H15E -0.4805 -0.2529 -0.2480 0.028(5) Uiso calc R 1 . . H H15F -0.4076 -0.3128 -0.2758 0.031(6) Uiso calc R 1 . . H C16A -1.44122(16) -0.25672(9) -0.94259(15) 0.0262(3) Uani d . 1 . . C H16A -1.5186 -0.2534 -0.9328 0.039(6) Uiso calc R 1 . . H H16B -1.4480 -0.2247 -1.0063 0.046(7) Uiso calc R 1 . . H C16B -0.95591(16) 0.04548(9) -0.94733(14) 0.0258(3) Uani d . 1 . . C H16C -0.9976 0.0898 -0.9655 0.037(6) Uiso calc R 1 . . H H16D -0.9511 0.0295 -1.0207 0.038(6) Uiso calc R 1 . . H C16C -0.55067(16) -0.26816(10) -0.44117(15) 0.0279(3) Uani d . 1 . . C H16E -0.5655 -0.3141 -0.4745 0.027(5) Uiso calc R 1 . . H H16F -0.6314 -0.2500 -0.4496 0.027(5) Uiso calc R 1 . . H C17A -1.42375(14) -0.32978(8) -0.97817(13) 0.0205(3) Uani d . 1 . . C H17A -1.3755 -0.3263 -1.0256 0.018(5) Uiso calc R 1 . . H C17B -1.03165(14) -0.00568(8) -0.90947(13) 0.0223(3) Uani d . 1 . . C H17B -1.0190 -0.0510 -0.9359 0.034(6) Uiso calc R 1 . . H C17C -0.49737(15) -0.22253(8) -0.51007(13) 0.0213(3) Uani d . 1 . . C H17C -0.5273 -0.1757 -0.5117 0.022(5) Uiso calc R 1 . . H C18A -1.40797(16) -0.37955(9) -0.78083(14) 0.0248(3) Uani d . 1 . . C H18C -1.4675 -0.4162 -0.8207 0.037(6) Uiso calc R 1 . . H H18B -1.4548 -0.3397 -0.7794 0.038(6) Uiso calc R 1 . . H H18A -1.3482 -0.3924 -0.6969 0.026(5) Uiso calc R 1 . . H C18B -0.99729(15) 0.05956(8) -0.71729(14) 0.0227(3) Uani d . 1 . . C H18F -0.9530 0.0597 -0.6277 0.019(5) Uiso calc R 1 . . H H18E -1.0889 0.0602 -0.7464 0.043(7) Uiso calc R 1 . . H H18D -0.9727 0.0991 -0.7478 0.034(6) Uiso calc R 1 . . H C18C -0.29872(16) -0.29384(8) -0.44580(14) 0.0231(3) Uani d . 1 . . C H18I -0.3047 -0.2957 -0.5274 0.042(7) Uiso calc R 1 . . H H18H -0.3494 -0.3299 -0.4373 0.052(8) Uiso calc R 1 . . H H18G -0.2101 -0.2990 -0.3837 0.037(6) Uiso calc R 1 . . H C19A -0.78384(17) -0.36507(10) -0.73591(17) 0.0311(4) Uani d . 1 . . C H19A -0.8396 -0.4003 -0.7887 0.044(7) Uiso calc R 1 . . H H19B -0.8337 -0.3248 -0.7441 0.063(9) Uiso calc R 1 . . H H19C -0.7436 -0.3801 -0.6507 0.028(5) Uiso calc R 1 . . H C19B -1.81899(17) -0.30435(9) -1.08827(16) 0.0282(3) Uani d . 1 . . C H19G -1.8379 -0.3134 -1.1729 0.031(6) Uiso calc R 1 . . H H19D -1.7699 -0.2630 -1.0604 0.034(6) Uiso calc R 1 . . H H19E -1.8983 -0.2995 -1.0839 0.045(7) 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 O1A 0.0197(5) 0.0271(6) 0.0183(5) 0.0061(4) 0.0025(4) -0.0009(4) O1B 0.0230(5) 0.0288(6) 0.0156(4) 0.0007(5) 0.0047(4) 0.0011(4) O1C 0.0203(5) 0.0309(6) 0.0194(5) -0.0071(5) 0.0051(4) 0.0025(4) C1A 0.0218(7) 0.0205(7) 0.0199(6) 0.0032(5) 0.0066(5) -0.0038(5) C1B 0.0194(6) 0.0212(7) 0.0204(6) -0.0024(5) 0.0065(5) 0.0018(5) C1C 0.0237(7) 0.0204(7) 0.0187(6) -0.0029(5) 0.0094(5) 0.0028(5) O2A 0.0168(5) 0.0391(7) 0.0173(5) -0.0037(5) 0.0045(4) -0.0053(4) O2B 0.0174(5) 0.0276(6) 0.0242(5) 0.0015(5) 0.0012(4) -0.0005(4) O2C 0.0285(6) 0.0276(6) 0.0157(5) -0.0019(5) 0.0046(4) 0.0017(4) C2A 0.0238(7) 0.0210(7) 0.0197(6) 0.0064(5) 0.0068(5) -0.0014(5) C2B 0.0224(7) 0.0223(7) 0.0211(6) 0.0017(6) 0.0084(5) 0.0054(5) C2C 0.0224(7) 0.0216(7) 0.0214(6) -0.0045(6) 0.0098(5) 0.0013(5) O3 0.0372(7) 0.0294(7) 0.0327(7) -0.0120(6) 0.0217(6) -0.0083(5) C3A 0.0180(6) 0.0226(7) 0.0163(5) 0.0032(5) 0.0069(5) 0.0013(5) C3B 0.0205(6) 0.0181(6) 0.0166(6) 0.0030(5) 0.0065(5) 0.0002(5) C3C 0.0205(6) 0.0201(7) 0.0185(6) -0.0035(5) 0.0080(5) -0.0004(5) C4A 0.0152(5) 0.0208(6) 0.0163(5) 0.0006(5) 0.0059(4) -0.0006(5) C4B 0.0171(6) 0.0197(6) 0.0162(5) 0.0002(5) 0.0056(5) -0.0011(5) C4C 0.0218(6) 0.0215(7) 0.0173(6) -0.0023(5) 0.0095(5) 0.0009(5) O4A 0.0244(6) 0.0361(7) 0.0255(5) -0.0071(5) 0.0139(5) -0.0048(5) O4B 0.0226(5) 0.0290(6) 0.0220(5) -0.0017(5) 0.0084(4) -0.0023(4) C5A 0.0156(6) 0.0183(6) 0.0163(5) 0.0010(5) 0.0076(5) -0.0013(4) C5B 0.0170(6) 0.0157(6) 0.0171(5) 0.0013(5) 0.0068(5) -0.0003(4) C5C 0.0209(6) 0.0191(6) 0.0167(6) -0.0021(5) 0.0095(5) 0.0004(5) C6A 0.0186(6) 0.0171(6) 0.0190(6) 0.0013(5) 0.0029(5) -0.0033(5) C6B 0.0156(6) 0.0254(7) 0.0182(6) -0.0023(5) 0.0061(5) 0.0010(5) C6C 0.0216(7) 0.0291(8) 0.0163(6) -0.0053(6) 0.0090(5) 0.0020(5) C7A 0.0191(6) 0.0153(6) 0.0219(6) -0.0005(5) 0.0037(5) 0.0009(5) C7B 0.0166(6) 0.0298(7) 0.0166(6) -0.0005(6) 0.0063(5) 0.0010(5) C7C 0.0221(7) 0.0322(8) 0.0168(6) -0.0015(6) 0.0110(5) 0.0004(5) C8A 0.0152(5) 0.0147(6) 0.0153(5) -0.0002(4) 0.0055(4) -0.0004(4) C8B 0.0151(5) 0.0197(6) 0.0157(5) -0.0001(5) 0.0058(4) 0.0001(5) C8C 0.0174(6) 0.0178(6) 0.0155(5) -0.0001(5) 0.0083(5) 0.0005(4) C9A 0.0165(6) 0.0201(6) 0.0146(5) 0.0014(5) 0.0051(5) -0.0017(4) C9B 0.0173(6) 0.0186(6) 0.0166(5) -0.0012(5) 0.0050(5) -0.0010(5) C9C 0.0209(6) 0.0169(6) 0.0172(5) 0.0002(5) 0.0092(5) 0.0010(5) C10A 0.0165(6) 0.0184(6) 0.0155(5) 0.0012(5) 0.0055(5) -0.0015(4) C10B 0.0177(6) 0.0166(6) 0.0173(5) 0.0018(5) 0.0066(5) 0.0009(5) C10C 0.0205(6) 0.0162(6) 0.0172(5) -0.0016(5) 0.0086(5) 0.0001(5) C11A 0.0250(7) 0.0185(7) 0.0265(7) 0.0025(6) 0.0009(6) -0.0055(6) C11B 0.0167(6) 0.0263(7) 0.0195(6) -0.0029(5) 0.0054(5) 0.0030(5) C11C 0.0230(7) 0.0257(7) 0.0163(6) -0.0055(6) 0.0093(5) 0.0011(5) C12A 0.0214(7) 0.0259(7) 0.0220(7) 0.0020(6) 0.0034(5) -0.0088(6) C12B 0.0180(6) 0.0253(7) 0.0204(6) -0.0020(6) 0.0044(5) 0.0007(5) C12C 0.0247(7) 0.0220(7) 0.0181(6) -0.0012(6) 0.0091(5) 0.0040(5) C13A 0.0155(5) 0.0194(6) 0.0150(5) -0.0014(5) 0.0059(4) -0.0013(5) C13B 0.0156(5) 0.0203(6) 0.0166(5) 0.0004(5) 0.0053(5) -0.0017(5) C13C 0.0179(6) 0.0193(6) 0.0151(5) 0.0005(5) 0.0071(5) 0.0004(5) C14A 0.0165(6) 0.0176(6) 0.0170(5) -0.0018(5) 0.0060(5) 0.0006(5) C14B 0.0169(6) 0.0210(6) 0.0142(5) 0.0019(5) 0.0055(4) -0.0006(5) C14C 0.0189(6) 0.0202(6) 0.0169(6) 0.0007(5) 0.0091(5) 0.0003(5) C15A 0.0204(7) 0.0186(7) 0.0265(7) 0.0017(6) 0.0006(6) 0.0001(5) C15B 0.0213(7) 0.0318(8) 0.0185(6) 0.0011(6) 0.0075(5) 0.0050(6) C15C 0.0217(7) 0.0343(8) 0.0180(6) -0.0055(6) 0.0091(5) 0.0015(6) C16A 0.0197(7) 0.0250(8) 0.0245(7) 0.0024(6) 0.0025(5) 0.0032(6) C16B 0.0228(7) 0.0341(8) 0.0165(6) 0.0037(6) 0.0059(5) 0.0030(6) C16C 0.0193(7) 0.0388(9) 0.0214(7) -0.0048(6) 0.0062(5) 0.0026(6) C17A 0.0164(6) 0.0273(7) 0.0154(5) -0.0013(5) 0.0053(5) 0.0013(5) C17B 0.0170(6) 0.0255(7) 0.0176(6) 0.0028(5) 0.0024(5) -0.0026(5) C17C 0.0183(6) 0.0244(7) 0.0175(6) 0.0006(5) 0.0054(5) 0.0000(5) C18A 0.0223(7) 0.0329(8) 0.0192(6) -0.0073(6) 0.0096(5) 0.0004(6) C18B 0.0198(6) 0.0247(7) 0.0214(6) 0.0042(6) 0.0078(5) -0.0018(5) C18C 0.0252(7) 0.0223(7) 0.0207(6) 0.0017(6) 0.0099(6) -0.0034(5) C19A 0.0234(7) 0.0372(10) 0.0359(8) -0.0034(7) 0.0165(7) 0.0000(7) C19B 0.0254(8) 0.0272(8) 0.0295(8) 0.0006(6) 0.0109(6) -0.0053(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 O1A C3A . 1.3716(18) y O1A H1OA . 0.74(3) ? O1B C3B . 1.3792(17) y O1B H1OB . 0.85(3) ? O1C C3C . 1.3691(18) y O1C H1OC . 0.76(3) ? C1A C2A . 1.393(2) y C1A C10A . 1.400(2) y C1A H1A . 0.9300 ? C1B C2B . 1.391(2) ? C1B C10B . 1.405(2) ? C1B H1B . 0.9300 ? C1C C2C . 1.389(2) ? C1C C10C . 1.400(2) ? C1C H1C . 0.9300 ? O2A C17A . 1.4254(19) ? O2A H2OA . 0.76(3) ? O2B C17B . 1.4305(19) ? O2B H2OB . 0.73(2) ? O2C C17C . 1.4400(19) ? O2C H2OC . 0.73(2) ? C2A C3A . 1.392(2) ? C2A H2A . 0.9300 ? C2B C3B . 1.389(2) ? C2B H2B . 0.9300 ? C2C C3C . 1.396(2) ? C2C H2C . 0.9300 ? O3 H3OA . 0.72(4) ? O3 H3OB . 0.76(3) ? C3A C4A . 1.391(2) ? C3B C4B . 1.393(2) ? C3C C4C . 1.386(2) ? C4A C5A . 1.3979(19) ? C4A H4A . 0.9300 ? C4B C5B . 1.4053(19) ? C4B H4B . 0.9300 ? C4C C5C . 1.397(2) ? C4C H4C . 0.9300 ? O4A C19A . 1.423(2) ? O4A H4OA . 0.83(3) ? O4B C19B . 1.427(2) ? O4B H4OB . 0.78(2) ? C5A C10A . 1.4112(19) ? C5A C6A . 1.512(2) ? C5B C10B . 1.407(2) ? C5B C6B . 1.513(2) ? C5C C10C . 1.4149(19) ? C5C C6C . 1.514(2) ? C6A C7A . 1.523(2) ? C6A H6A . 0.9700 ? C6A H6B . 0.9700 ? C6B C7B . 1.528(2) ? C6B H6C . 0.9700 ? C6B H6D . 0.9700 ? C6C C7C . 1.523(2) ? C6C H6E . 0.9700 ? C6C H6F . 0.9700 ? C7A C8A . 1.532(2) ? C7A H7A . 0.9700 ? C7A H7B . 0.9700 ? C7B C8B . 1.530(2) ? C7B H7C . 0.9700 ? C7B H7D . 0.9700 ? C7C C8C . 1.5299(19) ? C7C H7E . 0.9700 ? C7C H7F . 0.9700 ? C8A C14A . 1.5270(19) ? C8A C9A . 1.536(2) ? C8A H8A . 0.9800 ? C8B C14B . 1.5257(18) ? C8B C9B . 1.550(2) ? C8B H8B . 0.9800 ? C8C C14C . 1.521(2) ? C8C C9C . 1.542(2) ? C8C H8C . 0.9800 ? C9A C10A . 1.5251(19) ? C9A C11A . 1.545(2) ? C9A H9A . 0.9800 ? C9B C10B . 1.5305(19) ? C9B C11B . 1.541(2) ? C9B H9B . 0.9800 ? C9C C10C . 1.527(2) ? C9C C11C . 1.5447(19) ? C9C H9C . 0.9800 ? C11A C12A . 1.543(2) ? C11A H11A . 0.9700 ? C11A H11B . 0.9700 ? C11B C12B . 1.541(2) ? C11B H11D . 0.9700 ? C11B H11C . 0.9700 ? C11C C12C . 1.540(2) ? C11C H11F . 0.9700 ? C11C H11E . 0.9700 ? C12A C13A . 1.525(2) ? C12A H12B . 0.9700 ? C12A H12A . 0.9700 ? C12B C13B . 1.535(2) ? C12B H12D . 0.9700 ? C12B H12C . 0.9700 ? C12C C13C . 1.530(2) ? C12C H12F . 0.9700 ? C12C H12E . 0.9700 ? C13A C18A . 1.533(2) ? C13A C17A . 1.536(2) ? C13A C14A . 1.543(2) ? C13B C18B . 1.533(2) ? C13B C14B . 1.538(2) ? C13B C17B . 1.545(2) ? C13C C18C . 1.537(2) ? C13C C17C . 1.537(2) ? C13C C14C . 1.5416(19) ? C14A C15A . 1.534(2) ? C14A H14A . 0.9800 ? C14B C15B . 1.537(2) ? C14B H14B . 0.9800 ? C14C C15C . 1.535(2) ? C14C H14C . 0.9800 ? C15A C16A . 1.555(2) ? C15A H15A . 0.9700 ? C15A H15B . 0.9700 ? C15B C16B . 1.552(2) ? C15B H15C . 0.9700 ? C15B H15D . 0.9700 ? C15C C16C . 1.557(2) ? C15C H15E . 0.9700 ? C15C H15F . 0.9700 ? C16A C17A . 1.539(2) ? C16A H16A . 0.9700 ? C16A H16B . 0.9700 ? C16B C17B . 1.546(2) ? C16B H16C . 0.9700 ? C16B H16D . 0.9700 ? C16C C17C . 1.543(2) ? C16C H16E . 0.9700 ? C16C H16F . 0.9700 ? C17A H17A . 0.9800 ? C17B H17B . 0.9800 ? C17C H17C . 0.9800 ? C18A H18C . 0.9600 ? C18A H18B . 0.9600 ? C18A H18A . 0.9600 ? C18B H18F . 0.9600 ? C18B H18E . 0.9600 ? C18B H18D . 0.9600 ? C18C H18I . 0.9600 ? C18C H18H . 0.9600 ? C18C H18G . 0.9600 ? C19A H19A . 0.9600 ? C19A H19B . 0.9600 ? C19A H19C . 0.9600 ? C19B H19G . 0.9600 ? C19B H19D . 0.9600 ? C19B H19E . 0.9600 ? _cod_database_code 2013218