data_2011224 _journal_name_full 'Acta Crystallographica, Section C' _journal_year 2000 _journal_volume 56 _journal_page_first 983 _journal_page_last 985 _publ_section_title ; Triterpenoide. XX. 3\b-Acetoxy-12-oxo-18\b-olean- und 3\b-Acetoxy-12,19-dioxo-9(11),13(18)-oleandien-28-s\"aure-methylester ; loop_ _publ_author_name 'Gzella, Andrzej' _chemical_formula_moiety 'C33 H52 O5' _chemical_formula_sum 'C33 H52 O5' _chemical_formula_weight 528.75 _symmetry_cell_setting Orthorhombic _symmetry_space_group_name_H-M 'P 21 21 21' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, -y, z+1/2' '-x, y+1/2, -z+1/2' 'x+1/2, -y+1/2, -z' _cell_length_a 7.0662(16) _cell_length_b 22.083(3) _cell_length_c 40.141(5) _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 90.00 _cell_volume 6263.7(18) _cell_formula_units_Z 8 _cell_measurement_temperature 293(2) _exptl_crystal_density_diffrn 1.121 _diffrn_ambient_temperature 293(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 .4257(2) .25620(7) .05032(4) .0597(4) Uani d . 1 . . O O2a .3864(3) .28635(10) .10255(5) .0936(6) Uani d . 1 . . O O3A .1264(3) -.10117(9) .12945(5) .0889(6) Uani d . 1 . . O O4A .2997(5) -.25256(14) .05773(8) .1321(10) Uani d . 1 . . O O5A .5927(5) -.27344(12) .04357(7) .1301(10) Uani d . 1 . . O C1A .2323(3) .10562(11) .07847(6) .0621(6) Uani d . 1 . . C H1A .1033 .0916 .0813 .075 Uiso calc . 1 . . H H1B .2931 .1047 .1001 .075 Uiso calc . 1 . . H C2A .2287(3) .17072(11) .06593(6) .0631(6) Uani d . 1 . . C H2A .1599 .1727 .0451 .076 Uiso calc . 1 . . H H2B .1641 .1962 .0820 .076 Uiso calc . 1 . . H C3A .4284(3) .19339(11) .06084(6) .0549(5) Uani d . 1 . . C H3A .4949 .1911 .0822 .066 Uiso calc . 1 . . H C4A .5409(3) .15687(10) .03526(5) .0522(5) Uani d . 1 . . C C5A .5349(3) .09001(10) .04694(5) .0511(5) Uani d . 1 . . C H5A .6008 .0903 .0684 .061 Uiso calc . 1 . . H C6A .6486(3) .04619(11) .02571(6) .0609(6) Uani d . 1 . . C H6A .5788 .0371 .0055 .073 Uiso calc . 1 . . H H6B .7672 .0651 .0194 .073 Uiso calc . 1 . . H C7A .6892(3) -.01221(11) .04423(7) .0643(6) Uani d . 1 . . C H7A .7717 -.0033 .0629 .077 Uiso calc . 1 . . H H7B .7568 -.0394 .0295 .077 Uiso calc . 1 . . H C8A .5109(3) -.04485(10) .05735(6) .0557(6) Uani d . 1 . . C C9A .3806(3) .00212(10) .07449(6) .0534(5) Uani d . 1 . . C H9A .4515 .0153 .0942 .064 Uiso calc . 1 . . H C10A .3368(3) .06210(11) .05500(6) .0538(5) Uani d . 1 . . C C11A .2026(3) -.02887(11) .08859(7) .0661(7) Uani d . 1 . . C H11A .1407 -.0007 .1036 .079 Uiso calc . 1 . . H H11B .1163 -.0364 .0703 .079 Uiso calc . 1 . . H C12A .2329(3) -.08725(11) .10683(7) .0636(6) Uani d . 1 . . C C13A .3850(4) -.12913(11) .09435(6) .0608(6) Uani d . 1 . . C H13A .3361 -.1436 .0729 .073 Uiso calc . 1 . . H C14A .5676(3) -.09381(11) .08484(6) .0580(6) Uani d . 1 . . C C15A .7142(4) -.13912(12) .07077(7) .0721(7) Uani d . 1 . . C H15A .6760 -.1506 .0484 .087 Uiso calc . 1 . . H H15B .8357 -.1189 .0691 .087 Uiso calc . 1 . . H C16A .7382(4) -.19603(13) .09144(9) .0846(9) Uani d . 1 . . C H16A .7911 -.1853 .1129 .102 Uiso calc . 1 . . H H16B .8271 -.2228 .0804 .102 Uiso calc . 1 . . H C17A .5495(4) -.22991(12) .09680(8) .0802(8) Uani d . 1 . . C C18A .4098(4) -.18741(11) .11504(7) .0700(7) Uani d . 1 . . C H18A .2869 -.2080 .1147 .084 Uiso calc . 1 . . H C19A .4607(4) -.17893(13) .15148(7) .0811(8) Uani d . 1 . . C H19A .3668 -.1529 .1617 .097 Uiso calc . 1 . . H H19B .5818 -.1584 .1528 .097 Uiso calc . 1 . . H C20A .4725(6) -.23781(15) .17136(8) .0984(11) Uani d . 1 . . C C21A .6193(6) -.27842(17) .15384(10) .1151(13) Uani d . 1 . . C H21A .7432 -.2599 .1560 .138 Uiso calc . 1 . . H H21B .6235 -.3173 .1651 .138 Uiso calc . 1 . . H C22A .5790(6) -.28859(14) .11809(10) .1107(13) Uani d . 1 . . C H22A .4660 -.3133 .1163 .133 Uiso calc . 1 . . H H22B .6829 -.3115 .1086 .133 Uiso calc . 1 . . H C23A .7467(3) .17965(12) .03700(7) .0652(6) Uani d . 1 . . C H23A .7488 .2228 .0341 .078 Uiso calc R 1 . . H H23B .8197 .1609 .0197 .078 Uiso calc R 1 . . H H23C .7998 .1695 .0583 .078 Uiso calc R 1 . . H C24A .4685(4) .16767(12) -.00013(6) .0657(6) Uani d . 1 . . C H24A .3332 .1638 -.0005 .079 Uiso calc R 1 . . H H24B .5234 .1383 -.0149 .079 Uiso calc R 1 . . H H24C .5033 .2077 -.0072 .079 Uiso calc R 1 . . H C25A .2121(4) .05261(12) .02414(7) .0697(7) Uani d . 1 . . C H25A .1172 .0227 .0289 .084 Uiso calc R 1 . . H H25B .2890 .0390 .0059 .084 Uiso calc R 1 . . H H25C .1520 .0901 .0183 .084 Uiso calc R 1 . . H C26A .4139(4) -.07485(13) .02723(6) .0738(7) Uani d . 1 . . C H26A .4191 -.0480 .0085 .089 Uiso calc R 1 . . H H26B .2842 -.0833 .0326 .089 Uiso calc R 1 . . H H26C .4779 -.1119 .0219 .089 Uiso calc R 1 . . H C27A .6512(4) -.06277(12) .11610(7) .0683(7) Uani d . 1 . . C H27A .7329 -.0906 .1275 .082 Uiso calc R 1 . . H H27B .5502 -.0507 .1307 .082 Uiso calc R 1 . . H H27C .7222 -.0277 .1095 .082 Uiso calc R 1 . . H C28A .4645(7) -.25178(14) .06431(9) .0943(10) Uani d . 1 . . C C29A .5409(8) -.2239(2) .20643(9) .1384(18) Uani d . 1 . . C H29A .4473 -.2001 .2178 .166 Uiso calc R 1 . . H H29B .6574 -.2016 .2053 .166 Uiso calc R 1 . . H H29C .5612 -.2611 .2183 .166 Uiso calc R 1 . . H C30A .2818(7) -.26909(17) .17396(10) .1212(14) Uani d . 1 . . C H30A .2941 -.3049 .1873 .145 Uiso calc R 1 . . H H30B .2386 -.2800 .1521 .145 Uiso calc R 1 . . H H30C .1921 -.2421 .1841 .145 Uiso calc R 1 . . H C31A .4065(4) .29817(12) .07359(7) .0661(7) Uani d . 1 . . C C32A .4179(5) .36040(12) .06009(8) .0867(8) Uani d . 1 . . C H32A .3032 .3697 .0483 .104 Uiso calc R 1 . . H H32B .5234 .3633 .0451 .104 Uiso calc R 1 . . H H32C .4344 .3886 .0781 .104 Uiso calc R 1 . . H C33A .5246(10) -.2989(2) .01258(12) .176(3) Uani d . 1 . . C H33A .4199 -.3254 .0170 .211 Uiso calc R 1 . . H H33B .6245 -.3214 .0021 .211 Uiso calc R 1 . . H H33C .4844 -.2669 -.0019 .211 Uiso calc R 1 . . H O1B 1.0702(5) -.96338(11) .20038(7) .1455(13) Uani d . 1 . . O O2B 1.3473(8) -.9789(2) .17819(14) .217(2) Uani d . 1 . . O O3B .8790(4) -.63328(9) .08424(4) .0903(6) Uani d . 1 . . O O4B .5450(3) -.49440(11) .15137(6) .0981(7) Uani d . 1 . . O O5B .6756(3) -.45695(14) .19632(6) .1219(10) Uani d . 1 . . O C1B .9359(5) -.83188(12) .14611(7) .0833(9) Uani d . 1 . . C H1C .8521 -.8300 .1270 .100 Uiso calc . 1 . . H H1D 1.0617 -.8205 .1387 .100 Uiso calc . 1 . . H C2B .9410(6) -.89676(15) .15921(8) .1056(12) Uani d . 1 . . C H2C .8139 -.9096 .1649 .127 Uiso calc . 1 . . H H2D .9885 -.9235 .1420 .127 Uiso calc . 1 . . H C3B 1.0661(6) -.90107(15) .18949(9) .1022(12) Uani d . 1 . . C H3B 1.1947 -.8890 .1832 .123 Uiso calc . 1 . . H C4B 1.0022(5) -.86193(14) .21843(7) .0832(8) Uani d . 1 . . C C5B .9868(4) -.79626(12) .20480(6) .0688(7) Uani d . 1 . . C H5B 1.1162 -.7863 .1980 .083 Uiso calc . 1 . . H C6B .9407(4) -.74945(14) .23099(6) .0761(8) Uani d . 1 . . C H6C 1.0131 -.7579 .2510 .091 Uiso calc . 1 . . H H6D .8074 -.7519 .2366 .091 Uiso calc . 1 . . H C7B .9860(4) -.68606(13) .21889(6) .0702(7) Uani d . 1 . . C H7C 1.1222 -.6823 .2166 .084 Uiso calc . 1 . . H H7D .9458 -.6573 .2357 .084 Uiso calc . 1 . . H C8B .8935(3) -.66890(11) .18572(5) .0557(6) Uani d . 1 . . C C9B .9194(3) -.72118(11) .16055(6) .0585(6) Uani d . 1 . . C H9B 1.0563 -.7229 .1568 .070 Uiso calc . 1 . . H C10B .8674(4) -.78592(12) .17275(6) .0659(6) Uani d . 1 . . C C11B .8373(5) -.70527(12) .12670(6) .0743(8) Uani d . 1 . . C H11C .8891 -.7334 .1105 .089 Uiso calc . 1 . . H H11D .7018 -.7122 .1276 .089 Uiso calc . 1 . . H C12B .8692(4) -.64224(12) .11391(6) .0637(6) Uani d . 1 . . C C13B .8714(3) -.59156(11) .13928(5) .0562(6) Uani d . 1 . . C H13B .7407 -.5902 .1474 .067 Uiso calc . 1 . . H C14B .9870(3) -.61032(11) .17036(5) .0543(6) Uani d . 1 . . C C15B .9898(3) -.55760(12) .19551(6) .0647(6) Uani d . 1 . . C H15C .8690 -.5565 .2070 .078 Uiso calc . 1 . . H H15D 1.0867 -.5656 .2120 .078 Uiso calc . 1 . . H C16B 1.0263(3) -.49614(12) .18039(6) .0636(6) Uani d . 1 . . C H16C 1.1538 -.4952 .1714 .076 Uiso calc . 1 . . H H16D 1.0183 -.4656 .1977 .076 Uiso calc . 1 . . H C17B .8864(4) -.48045(11) .15269(7) .0643(6) Uani d . 1 . . C C18B .9039(4) -.52792(11) .12487(6) .0630(6) Uani d . 1 . . C H18B .7985 -.5204 .1096 .076 Uiso calc . 1 . . H C19B 1.0857(4) -.51840(12) .10450(6) .0738(7) Uani d . 1 . . C H19C 1.1939 -.5266 .1187 .089 Uiso calc . 1 . . H H19D 1.0879 -.5474 .0864 .089 Uiso calc . 1 . . H C20B 1.1057(6) -.45480(14) .09005(8) .0910(9) Uani d . 1 . . C C21B 1.0982(5) -.40955(13) .11831(8) .0905(9) Uani d . 1 . . C H21C 1.1032 -.3689 .1092 .109 Uiso calc . 1 . . H H21D 1.2084 -.4150 .1324 .109 Uiso calc . 1 . . H C22B .9190(5) -.41604(13) .13955(8) .0849(8) Uani d . 1 . . C H22C .8105 -.4040 .1263 .102 Uiso calc . 1 . . H H22D .9275 -.3885 .1583 .102 Uiso calc . 1 . . H C23B 1.1585(6) -.86436(18) .24507(10) .1200(13) Uani d . 1 . . C H23D 1.1865 -.9058 .2503 .144 Uiso calc R 1 . . H H23E 1.1162 -.8439 .2648 .144 Uiso calc R 1 . . H H23F 1.2704 -.8449 .2367 .144 Uiso calc R 1 . . H C24B .8185(6) -.88593(15) .23389(8) .0976(11) Uani d . 1 . . C H24D .7261 -.8920 .2167 .117 Uiso calc R 1 . . H H24E .7712 -.8571 .2497 .117 Uiso calc R 1 . . H H24F .8431 -.9237 .2449 .117 Uiso calc R 1 . . H C25B .6539(4) -.79569(14) .17764(8) .0847(8) Uani d . 1 . . C H25D .6264 -.8382 .1770 .102 Uiso calc R 1 . . H H25E .5858 -.7755 .1602 .102 Uiso calc R 1 . . H H25F .6162 -.7794 .1988 .102 Uiso calc R 1 . . H C26B .6806(4) -.65751(13) .19327(7) .0748(7) Uani d . 1 . . C H26D .6374 -.6862 .2095 .090 Uiso calc R 1 . . H H26E .6084 -.6621 .1732 .090 Uiso calc R 1 . . H H26F .6646 -.6172 .2018 .090 Uiso calc R 1 . . H C27B 1.1964(3) -.62222(12) .16039(6) .0638(6) Uani d . 1 . . C H27D 1.2632 -.5844 .1592 .077 Uiso calc R 1 . . H H27E 1.2003 -.6418 .1390 .077 Uiso calc R 1 . . H H27F 1.2549 -.6478 .1768 .077 Uiso calc R 1 . . H C28B .6841(4) -.47899(13) .16603(8) .0745(8) Uani d . 1 . . C C29B 1.2974(7) -.45016(19) .07301(10) .1288(16) Uani d . 1 . . C H29D 1.3134 -.4101 .0642 .155 Uiso calc R 1 . . H H29E 1.3041 -.4791 .0552 .155 Uiso calc R 1 . . H H29F 1.3958 -.4583 .0889 .155 Uiso calc R 1 . . H C30B .9489(8) -.44198(17) .06432(9) .1265(15) Uani d . 1 . . C H30D .9646 -.4019 .0555 .152 Uiso calc R 1 . . H H30E .8274 -.4451 .0749 .152 Uiso calc R 1 . . H H30F .9570 -.4709 .0465 .152 Uiso calc R 1 . . H C31B 1.2227(13) -.9967(3) .19477(13) .177(3) Uani d . 1 . . C C32B 1.2024(15) -1.0577(2) .20881(12) .264(6) Uani d . 1 . . C H32D 1.1164 -1.0808 .1953 .317 Uiso calc R 1 . . H H32E 1.1539 -1.0549 .2311 .317 Uiso calc R 1 . . H H32F 1.3236 -1.0773 .2092 .317 Uiso calc R 1 . . H C33B .4868(5) -.4520(2) .21064(12) .148(2) Uani d . 1 . . C H33D .4050 -.4314 .1953 .177 Uiso calc R 1 . . H H33E .4932 -.4296 .2311 .177 Uiso calc R 1 . . H H33F .4378 -.4918 .2150 .177 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 .0501(9) .0643(10) .0648(9) .0060(7) -.0004(7) .0012(8) O2A .0986(16) .1079(15) .0744(13) .0301(13) .0023(12) -.0154(11) O3A .0547(11) .1003(13) .1117(14) .0184(10) .0265(11) .0398(12) O4A .117(2) .143(2) .137(2) -.0057(19) .0102(19) -.0380(18) O5A .137(2) .1236(19) .129(2) -.0030(18) .0503(19) -.0352(17) C1A .0342(12) .0722(15) .0800(16) .0129(11) .0142(11) .0147(13) C2A .0370(13) .0738(16) .0784(16) .0141(11) .0121(11) .0097(13) C3A .0388(12) .0664(14) .0597(13) .0082(10) .0028(10) .0058(11) C4A .0326(11) .0668(14) .0572(12) .0027(9) .0035(9) .0075(11) C5A .0279(11) .0666(14) .0589(12) .0058(9) .0033(9) .0055(11) C6A .0382(12) .0686(15) .0760(16) .0053(10) .0157(11) .0062(12) C7A .0394(13) .0680(15) .0856(17) .0121(11) .0198(11) .0062(13) C8A .0394(12) .0600(14) .0677(14) .0043(10) .0086(11) .0045(11) C9A .0282(11) .0647(14) .0674(14) .0057(10) .0066(10) .0092(11) C10A .0299(11) .0657(14) .0658(13) .0049(10) .0052(10) .0116(11) C11A .0349(12) .0725(15) .0910(18) .0068(10) .0138(12) .0166(14) C12A .0384(13) .0742(16) .0781(17) .0016(11) .0044(12) .0118(13) C13A .0489(14) .0612(14) .0723(14) .0050(11) .0062(11) .0074(12) C14A .0359(12) .0634(14) .0747(15) .0101(10) .0052(10) .0055(12) C15A .0496(15) .0681(16) .0986(19) .0117(12) .0170(13) .0055(14) C16A .0672(18) .0720(17) .115(2) .0252(14) .0206(17) .0088(16) C17A .083(2) .0625(16) .095(2) .0167(14) .0212(17) .0101(15) C18A .0642(16) .0632(15) .0825(17) .0107(13) .0125(14) .0120(13) C19A .083(2) .0771(18) .0831(18) .0253(15) .0107(16) .0130(15) C20A .115(3) .093(2) .088(2) .042(2) .0201(19) .0302(18) C21A .133(3) .099(2) .113(3) .057(2) .032(2) .037(2) C22A .133(3) .0743(19) .125(3) .042(2) .044(3) .0238(19) C23A .0353(12) .0735(15) .0869(17) .0009(11) .0056(12) .0073(14) C24A .0556(15) .0772(16) .0645(14) .0057(12) .0054(12) .0087(12) C25A .0398(13) .0808(17) .0883(19) .0024(12) -.0069(12) .0206(15) C26A .0710(17) .0796(17) .0708(16) .0046(14) .0036(14) .0011(13) C27A .0458(14) .0744(16) .0846(17) .0132(12) -.0063(13) .0085(14) C28A .111(3) .0692(18) .102(2) .0039(19) .030(2) -.0028(17) C29A .174(5) .144(3) .097(3) .059(3) .011(3) .039(3) C30A .136(4) .097(2) .131(3) .021(2) .047(3) .035(2) C31A .0447(14) .0794(17) .0742(17) .0138(12) -.0075(12) -.0082(15) C32A .0756(19) .0739(18) .111(2) .0113(15) -.0145(18) -.0104(17) C33A .214(7) .174(5) .138(4) -.038(4) .062(4) -.071(4) O1B .208(3) .0907(16) .138(2) .059(2) .077(2) .0451(15) O2B .222(5) .183(4) .245(5) .125(4) .059(4) .015(4) O3B .1343(19) .0833(12) .0534(10) -.0002(12) -.0190(11) -.0017(9) O4B .0534(12) .1265(17) .1146(16) .0142(11) -.0160(12) -.0260(14) O5B .0444(11) .190(3) .1316(19) .0092(13) .0064(12) -.0880(19) C1B .111(2) .0700(17) .0686(16) .0094(16) .0210(16) .0042(14) C2B .153(4) .077(2) .087(2) .014(2) .043(2) .0032(17) C3B .122(3) .087(2) .097(2) .033(2) .045(2) .0322(18) C4B .082(2) .092(2) .0756(17) .0147(16) .0221(16) .0261(16) C5B .0556(15) .0864(18) .0644(14) .0110(13) .0122(12) .0168(13) C6B .0701(18) .104(2) .0542(13) .0061(16) .0054(12) .0122(14) C7B .0651(17) .0930(18) .0524(13) .0092(14) -.0009(12) .0021(13) C8B .0390(12) .0743(15) .0539(12) .0102(10) .0016(10) -.0018(11) C9B .0525(13) .0707(15) .0523(12) .0088(11) .0019(10) .0009(11) C10B .0612(15) .0751(16) .0613(14) .0073(12) .0080(12) .0031(12) C11B .093(2) .0700(16) .0604(15) .0053(14) -.0125(14) -.0062(13) C12B .0638(16) .0725(16) .0549(14) .0098(13) -.0156(12) -.0040(12) C13B .0465(13) .0673(14) .0548(12) .0134(10) -.0086(10) -.0058(11) C14B .0384(12) .0707(15) .0538(12) .0104(10) -.0027(10) -.0038(11) C15B .0488(13) .0893(18) .0561(13) .0050(13) -.0043(11) -.0122(13) C16B .0470(13) .0759(16) .0681(14) .0080(11) -.0040(11) -.0176(13) C17B .0493(14) .0690(15) .0748(15) .0144(11) -.0054(12) -.0095(13) C18B .0569(15) .0693(15) .0627(14) .0140(12) -.0094(12) -.0084(12) C19B .0850(19) .0716(16) .0646(15) .0106(14) .0024(14) -.0058(13) C20B .122(3) .0780(19) .0726(18) .0064(18) .0084(19) .0082(15) C21B .104(2) .0674(17) .100(2) .0031(17) .0026(19) .0027(16) C22B .082(2) .0723(18) .101(2) .0164(15) -.0075(17) -.0126(16) C23B .113(3) .128(3) .120(3) .024(2) -.004(2) .052(2) C24B .113(3) .092(2) .088(2) .0030(19) .0430(19) .0227(18) C25B .0649(18) .089(2) .100(2) -.0082(14) -.0044(16) .0065(17) C26B .0444(14) .0880(19) .0920(19) .0102(12) .0111(13) -.0032(15) C27B .0422(13) .0803(16) .0690(15) .0136(11) .0028(11) .0070(13) C28B .0537(17) .0815(18) .088(2) .0179(13) -.0095(14) -.0208(16) C29B .162(4) .109(3) .115(3) -.014(3) .051(3) .012(2) C30B .193(5) .094(2) .093(2) .013(3) -.030(3) .019(2) C31B .284(9) .137(4) .109(3) .119(6) .061(4) .028(3) C32B .542(16) .124(4) .126(3) .168(7) .090(6) .046(3) C33B .0498(19) .228(5) .165(4) .006(3) .020(2) -.098(4) 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 C31A . 1.323(3) ? O1A C3A . 1.450(3) ? O2A C31A . 1.200(3) ? O3A C12A . 1.218(3) ? O4A C28A . 1.194(5) ? O5A C28A . 1.320(4) ? O5A C33A . 1.448(5) ? C1A C2A . 1.524(4) ? C1A C10A . 1.535(3) ? C2A C3A . 1.511(3) ? C3A C4A . 1.529(3) ? C4A C24A . 1.529(3) ? C4A C23A . 1.540(3) ? C4A C5A . 1.550(3) ? C5A C6A . 1.519(3) ? C5A C10A . 1.563(3) ? C6A C7A . 1.516(3) ? C7A C8A . 1.544(3) ? C8A C26A . 1.540(4) ? C8A C9A . 1.548(3) ? C8A C14A . 1.596(3) YES C9A C11A . 1.540(3) YES C9A C10A . 1.569(3) ? C10A C25A . 1.534(3) ? C11A C12A . 1.498(4) ? C12A C13A . 1.504(3) ? C13A C18A . 1.542(3) ? C13A C14A . 1.555(3) ? C14A C27A . 1.547(3) ? C14A C15A . 1.547(3) ? C15A C16A . 1.515(4) ? C16A C17A . 1.544(5) ? C17A C28A . 1.515(5) ? C17A C18A . 1.546(4) ? C17A C22A . 1.566(4) YES C18A C19A . 1.518(4) ? C19A C20A . 1.528(4) ? C20A C30A . 1.518(6) ? C20A C29A . 1.520(5) ? C20A C21A . 1.541(5) YES C21A C22A . 1.480(6) YES C31A C32A . 1.479(4) ? O1B C31B . 1.324(7) ? O1B C3B . 1.444(4) ? O2B C31B . 1.171(8) ? O3B C12B . 1.209(3) ? O4B C28B . 1.195(3) ? O5B C28B . 1.311(3) ? O5B C33B . 1.457(4) ? C1B C2B . 1.527(4) ? C1B C10B . 1.552(4) ? C2B C3B . 1.506(6) ? C3B C4B . 1.517(4) ? C4B C24B . 1.533(5) ? C4B C23B . 1.538(5) ? C4B C5B . 1.554(4) ? C5B C6B . 1.510(4) ? C5B C10B . 1.555(4) ? C6B C7B . 1.516(4) ? C7B C8B . 1.531(3) ? C8B C9B . 1.545(3) ? C8B C26B . 1.555(3) ? C8B C14B . 1.578(3) YES C9B C11B . 1.519(3) YES C9B C10B . 1.555(4) ? C10B C25B . 1.536(4) ? C11B C12B . 1.501(4) ? C12B C13B . 1.513(3) ? C13B C18B . 1.537(4) ? C13B C14B . 1.548(3) ? C14B C15B . 1.541(3) ? C14B C27B . 1.555(3) ? C15B C16B . 1.509(4) ? C16B C17B . 1.528(4) ? C17B C28B . 1.527(4) ? C17B C22B . 1.535(4) YES C17B C18B . 1.537(3) ? C18B C19B . 1.537(4) ? C19B C20B . 1.526(4) ? C20B C21B . 1.513(4) YES C20B C29B . 1.521(6) ? C20B C30B . 1.541(5) ? C21B C22B . 1.533(5) YES C31B C32B . 1.468(7) ?