#------------------------------------------------------------------------------ #$Date: 2011-09-28 15:24:46 +0100 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: svn://www.crystallography.net/cod/cif/2/20/08/2200847.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_2200847 _journal_name_full 'Acta Crystallographica, Section E' _journal_year 2002 _journal_volume 58 _journal_page_first o72 _journal_page_last o73 _publ_section_title ; 3-(7,7-Dimethyl-2-oxobicyclo[2.2.1.]hept-1-ylmethanesulfonyloxy)-2- methyl-2-(toluene-4-sulfonyloxymethyl)propyl 4-chlorobenzoate ; loop_ _publ_author_name 'Linker, Manuela' 'Sch\"urmann, Markus' 'Preut, Hans' 'Kreiser, Wolfgang' _chemical_formula_moiety 'C29 H35 Cl O9 S2' _chemical_formula_sum 'C29 H35 Cl O9 S2' _chemical_formula_iupac 'C29 H35 Cl O9 S2' _chemical_formula_weight 627.14 _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P 1' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' _cell_length_a 8.5321(3) _cell_length_b 12.0941(4) _cell_length_c 16.6243(6) _cell_angle_alpha 70.7225(14) _cell_angle_beta 85.0894(14) _cell_angle_gamma 71.5179(14) _cell_volume 1535.38(9) _cell_formula_units_Z 2 _cell_measurement_temperature 291.0(10) _exptl_crystal_density_diffrn 1.357 _diffrn_ambient_temperature 291.0(10) 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 Cl11 .59265(14) 1.02472(12) -.42133(7) .0975(4) Uani d . 1 . . Cl Cl21 .1042(2) .36583(15) .66811(8) .1360(6) Uani d . 1 . . Cl S11 .52469(10) .97463(10) .34109(6) .0615(3) Uani d . 1 . . S S12 .22971(10) .89733(9) .11206(6) .0567(3) Uani d . 1 . . S S21 .23458(12) .34549(10) -.08986(6) .0658(3) Uani d . 1 . . S S22 .57190(10) .46912(10) .13108(6) .0609(3) Uani d . 1 . . S O11 .7248(3) .8994(2) -.00957(15) .0647(7) Uani d . 1 . . O O12 .9164(3) .7337(3) -.02537(17) .0893(9) Uani d . 1 . . O O13 .5788(3) 1.0066(2) .24544(14) .0572(6) Uani d . 1 . . O O14 .4672(3) 1.0909(3) .35471(18) .0873(9) Uani d . 1 . . O O15 .6544(3) .8776(3) .39350(15) .0810(8) Uani d . 1 . . O O16 .4587(3) .6978(3) .48851(18) .0887(9) Uani d . 1 . . O O17 .4178(2) .8813(2) .12512(14) .0529(6) Uani d . 1 . . O O18 .1318(2) .9993(2) .13758(15) .0673(7) Uani d . 1 . . O O19 .2140(3) .7784(2) .15475(16) .0742(8) Uani d . 1 . . O O21 .0642(3) .4601(2) .25177(16) .0639(7) Uani d . 1 . . O O22 -.1322(3) .6303(3) .25677(18) .0852(9) Uani d . 1 . . O O23 .2589(3) .3556(2) .00014(14) .0589(6) Uani d . 1 . . O O24 .0650(3) .3514(3) -.09825(16) .0851(8) Uani d . 1 . . O O25 .3628(3) .2382(2) -.09393(17) .0761(7) Uani d . 1 . . O O26 .2462(4) .7137(3) -.26179(17) .0905(9) Uani d . 1 . . O O27 .3858(2) .4809(2) .11710(14) .0543(6) Uani d . 1 . . O O28 .6765(3) .3647(2) .11039(16) .0743(8) Uani d . 1 . . O O29 .5832(3) .5889(2) .08473(16) .0770(8) Uani d . 1 . . O C11 .7561(4) .8543(3) .0818(2) .0578(10) Uani d . 1 . . C H11A .8725 .8355 .0941 .069 Uiso calc R 1 . . H H11B .7243 .7802 .1078 .069 Uiso calc R 1 . . H C12 .6524(3) .9566(3) .1161(2) .0450(9) Uani d . 1 . . C C13 .6767(4) .9063(3) .2123(2) .0514(9) Uani d . 1 . . C H13A .6382 .8348 .2357 .062 Uiso calc R 1 . . H H13B .7926 .8824 .2276 .062 Uiso calc R 1 . . H C14 .4706(4) .9916(3) .0913(2) .0488(9) Uani d . 1 . . C H14A .4041 1.0548 .1147 .059 Uiso calc R 1 . . H H14B .4567 1.0235 .0297 .059 Uiso calc R 1 . . H C15 .7051(4) 1.0723(3) .0775(2) .0648(11) Uani d . 1 . . C H15A .6383 1.1356 .0998 .097 Uiso calc R 1 . . H H15B .6910 1.1001 .0167 .097 Uiso calc R 1 . . H H15C .8192 1.0540 .0919 .097 Uiso calc R 1 . . H C16 .8097(4) .8289(4) -.0551(3) .0611(10) Uani d . 1 . . C C17 .7569(4) .8840(3) -.1465(2) .0560(10) Uani d . 1 . . C C18 .8396(4) .8259(4) -.2037(3) .0704(11) Uani d . 1 . . C H18 .9302 .7559 -.1847 .085 Uiso calc R 1 . . H C19 .7914(5) .8688(4) -.2876(3) .0699(11) Uani d . 1 . . C H19 .8473 .8276 -.3249 .084 Uiso calc R 1 . . H C110 .6621(5) .9716(4) -.3155(2) .0665(11) Uani d . 1 . . C C111 .5766(5) 1.0346(4) -.2617(3) .0816(13) Uani d . 1 . . C H111 .4883 1.1059 -.2821 .098 Uiso calc R 1 . . H C112 .6257(5) .9890(4) -.1759(3) .0756(12) Uani d . 1 . . C H112 .5692 1.0299 -.1384 .091 Uiso calc R 1 . . H C113 .3557(3) .9222(3) .3369(2) .0488(8) Uani d . 1 . . C H11C .2813 .9833 .2911 .059 Uiso calc R 1 . . H H11D .3970 .8474 .3216 .059 Uiso calc R 1 . . H C114 .2550(4) .8958(3) .4178(2) .0489(9) Uani d . 1 . . C C115 .3202(5) .7686(4) .4814(2) .0664(10) Uani d . 1 . . C C116 .1735(5) .7450(4) .5360(2) .0828(12) Uani d . 1 . . C H11E .1501 .6733 .5324 .099 Uiso calc R 1 . . H H11F .1927 .7339 .5953 .099 Uiso calc R 1 . . H C117 .0339(4) .8628(4) .4956(2) .0681(11) Uani d . 1 . . C H117 -.0773 .8551 .5073 .082 Uiso calc R 1 . . H C118 .0644(4) .9627(4) .5217(2) .0855(13) Uani d . 1 . . C H11G .0860 .9360 .5826 .103 Uiso calc R 1 . . H H11H -.0295 1.0371 .5064 .103 Uiso calc R 1 . . H C119 .2196(4) .9842(4) .4705(2) .0659(10) Uani d . 1 . . C H11I .1965 1.0690 .4338 .079 Uiso calc R 1 . . H H11J .3121 .9641 .5084 .079 Uiso calc R 1 . . H C120 .0785(3) .8953(3) .4006(2) .0522(9) Uani d . 1 . . C C121 .0782(4) .7973(3) .3606(2) .0613(10) Uani d . 1 . . C H12A .1142 .8202 .3028 .092 Uiso calc R 1 . . H H12B -.0316 .7916 .3613 .092 Uiso calc R 1 . . H H12C .1518 .7191 .3927 .092 Uiso calc R 1 . . H C122 -.0315(4) 1.0197(3) .3448(2) .0680(11) Uani d . 1 . . C H12D -.0116 1.0845 .3595 .102 Uiso calc R 1 . . H H12E -.1455 1.0234 .3539 .102 Uiso calc R 1 . . H H12F -.0066 1.0292 .2859 .102 Uiso calc R 1 . . H C123 .2037(4) .9342(3) .0024(2) .0513(9) Uani d . 1 . . C C124 .2720(7) .8468(4) -.0350(3) .1137(19) Uani d . 1 . . C H124 .3340 .7682 -.0027 .136 Uiso calc R 1 . . H C125 .2491(8) .8746(5) -.1210(3) .133(2) Uani d . 1 . . C H125 .2962 .8135 -.1459 .159 Uiso calc R 1 . . H C126 .1601(5) .9884(4) -.1712(3) .0723(12) Uani d . 1 . . C C127 .0966(5) 1.0741(4) -.1327(3) .0776(12) Uani d . 1 . . C H127 .0365 1.1531 -.1654 .093 Uiso calc R 1 . . H C128 .1172(4) 1.0495(4) -.0458(3) .0683(11) Uani d . 1 . . C H128 .0723 1.1110 -.0211 .082 Uiso calc R 1 . . H C129 .1343(6) 1.0188(4) -.2658(3) .1115(18) Uani d . 1 . . C H12G .0591 1.1004 -.2883 .167 Uiso calc R 1 . . H H12H .0891 .9609 -.2755 .167 Uiso calc R 1 . . H H12I .2382 1.0144 -.2938 .167 Uiso calc R 1 . . H C21 .0465(4) .5033(4) .1599(2) .0587(10) Uani d . 1 . . C H21A .0804 .5767 .1357 .070 Uiso calc R 1 . . H H21B -.0676 .5224 .1430 .070 Uiso calc R 1 . . H C22 .1581(4) .3984(3) .1298(2) .0478(9) Uani d . 1 . . C C23 .1350(4) .4443(3) .0328(2) .0589(10) Uani d . 1 . . C H23A .0247 .4502 .0176 .071 Uiso calc R 1 . . H H23B .1498 .5251 .0090 .071 Uiso calc R 1 . . H C24 .3359(4) .3704(3) .1547(2) .0533(9) Uani d . 1 . . C H24A .3477 .3437 .2163 .064 Uiso calc R 1 . . H H24B .4059 .3047 .1345 .064 Uiso calc R 1 . . H C25 .1088(4) .2812(3) .1671(2) .0681(11) Uani d . 1 . . C H25A .1740 .2204 .1423 .102 Uiso calc R 1 . . H H25B -.0061 .2990 .1548 .102 Uiso calc R 1 . . H H25C .1275 .2504 .2277 .102 Uiso calc R 1 . . H C26 -.0314(5) .5343(4) .2930(3) .0577(10) Uani d . 1 . . C C27 .0029(5) .4873(4) .3860(3) .0578(10) Uani d . 1 . . C C28 -.0963(5) .5523(4) .4356(3) .0660(11) Uani d . 1 . . C H28 -.1835 .6221 .4102 .079 Uiso calc R 1 . . H C29 -.0684(6) .5158(5) .5224(3) .0821(13) Uani d . 1 . . C H29 -.1362 .5598 .5555 .098 Uiso calc R 1 . . H C210 .0599(7) .4143(6) .5582(3) .0863(14) Uani d . 1 . . C C211 .1606(5) .3452(4) .5106(3) .0943(15) Uani d . 1 . . C H211 .2471 .2751 .5365 .113 Uiso calc R 1 . . H C212 .1293(5) .3829(4) .4238(3) .0776(12) Uani d . 1 . . C H212 .1945 .3373 .3910 .093 Uiso calc R 1 . . H C213 .2585(4) .4777(3) -.1658(2) .0697(11) Uani d . 1 . . C H21C .2375 .4735 -.2210 .084 Uiso calc R 1 . . H H21D .1705 .5466 -.1574 .084 Uiso calc R 1 . . H C214 .4209(4) .5120(3) -.1732(2) .0572(9) Uani d . 1 . . C C215 .3822(6) .6415(4) -.2396(2) .0708(11) Uani d . 1 . . C C216 .5440(6) .6608(4) -.2679(3) .0970(14) Uani d . 1 . . C H21E .5539 .7328 -.2577 .116 Uiso calc R 1 . . H H21F .5597 .6699 -.3280 .116 Uiso calc R 1 . . H C217 .6685(5) .5417(4) -.2118(3) .0857(12) Uani d . 1 . . C H217 .7818 .5243 -.2327 .103 Uiso calc R 1 . . H C218 .6514(5) .5467(4) -.1198(3) .0913(14) Uani d . 1 . . C H21G .6546 .6253 -.1180 .110 Uiso calc R 1 . . H H21H .7384 .4813 -.0827 .110 Uiso calc R 1 . . H C219 .4783(4) .5290(4) -.0939(2) .0762(11) Uani d . 1 . . C H21I .4873 .4570 -.0441 .091 Uiso calc R 1 . . H H21J .4029 .6007 -.0821 .091 Uiso calc R 1 . . H C220 .5816(4) .4441(4) -.2079(3) .0725(11) Uani d . 1 . . C C221 .5595(5) .4306(4) -.2949(3) .1047(15) Uani d . 1 . . C H22A .4911 .3789 -.2886 .157 Uiso calc R 1 . . H H22B .6656 .3944 -.3153 .157 Uiso calc R 1 . . H H22C .5081 .5103 -.3348 .157 Uiso calc R 1 . . H C222 .6776(4) .3176(4) -.1477(3) .1019(15) Uani d . 1 . . C H22D .6227 .2587 -.1458 .153 Uiso calc R 1 . . H H22E .6827 .3224 -.0916 .153 Uiso calc R 1 . . H H22F .7877 .2923 -.1681 .153 Uiso calc R 1 . . H C223 .5862(4) .4412(4) .2407(2) .0533(9) Uani d . 1 . . C C224 .5269(5) .5355(4) .2737(3) .0821(13) Uani d . 1 . . C H224 .4822 .6158 .2378 .099 Uiso calc R 1 . . H C225 .5336(6) .5113(4) .3604(3) .0921(14) Uani d . 1 . . C H225 .4916 .5759 .3826 .111 Uiso calc R 1 . . H C226 .6000(5) .3955(5) .4145(3) .0700(12) Uani d . 1 . . C C227 .6571(5) .3030(4) .3808(3) .0830(13) Uani d . 1 . . C H227 .7009 .2228 .4170 .100 Uiso calc R 1 . . H C228 .6523(5) .3243(4) .2940(3) .0768(12) Uani d . 1 . . C H228 .6938 .2593 .2722 .092 Uiso calc R 1 . . H C229 .6074(6) .3717(5) .5113(3) .1041(15) Uani d . 1 . . C H22G .5191 .4334 .5263 .156 Uiso calc R 1 . . H H22H .7114 .3749 .5265 .156 Uiso calc R 1 . . H H22I .5961 .2919 .5413 .156 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 Cl11 .1092(8) .1286(10) .0538(7) -.0434(7) -.0084(6) -.0190(7) Cl21 .1985(14) .1704(15) .0563(8) -.0892(12) -.0102(8) -.0243(9) S11 .0512(5) .0886(8) .0612(7) -.0299(5) .0095(5) -.0392(6) S12 .0511(6) .0707(8) .0503(6) -.0202(6) -.0021(5) -.0198(6) S21 .0642(6) .0735(7) .0599(7) -.0142(5) -.0007(5) -.0278(6) S22 .0526(6) .0755(8) .0544(7) -.0212(6) -.0037(5) -.0178(6) O11 .0695(15) .0659(17) .0421(17) .0051(13) .0023(12) -.0211(14) O12 .094(2) .075(2) .0619(19) .0191(17) -.0027(15) -.0168(16) O13 .0534(13) .0694(16) .0554(16) -.0229(12) .0075(11) -.0262(13) O14 .0976(19) .106(2) .103(2) -.0580(18) .0441(16) -.0744(19) O15 .0464(13) .137(2) .0554(16) -.0254(15) -.0087(12) -.0258(16) O16 .0731(18) .085(2) .091(2) -.0105(16) -.0178(16) -.0151(17) O17 .0494(13) .0539(15) .0543(16) -.0162(12) -.0058(11) -.0140(12) O18 .0480(14) .094(2) .0610(18) -.0102(14) .0030(12) -.0375(16) O19 .0822(17) .077(2) .0687(19) -.0439(15) -.0039(13) -.0102(16) O21 .0603(15) .0639(17) .0531(19) .0002(13) -.0053(13) -.0169(15) O22 .0936(19) .068(2) .0665(19) .0122(17) .0018(16) -.0224(16) O23 .0560(13) .0677(16) .0495(15) -.0076(12) -.0024(11) -.0243(13) O24 .0640(16) .116(2) .093(2) -.0317(15) -.0041(13) -.0515(17) O25 .0782(16) .0587(16) .091(2) -.0095(14) .0127(14) -.0368(14) O26 .117(2) .0723(19) .0674(19) -.0066(18) -.0141(17) -.0211(15) O27 .0458(13) .0554(16) .0590(16) -.0153(12) -.0077(11) -.0129(13) O28 .0530(14) .097(2) .072(2) -.0079(15) -.0001(13) -.0403(17) O29 .0868(18) .082(2) .0634(18) -.0477(16) -.0043(13) -.0027(16) C11 .056(2) .064(3) .040(3) -.007(2) -.0044(18) -.010(2) C12 .0330(18) .050(2) .048(2) -.0082(17) -.0058(15) -.0143(19) C13 .0324(17) .058(2) .062(3) -.0040(17) .0025(16) -.027(2) C14 .0414(18) .042(2) .061(3) -.0066(17) -.0065(17) -.0170(19) C15 .052(2) .073(3) .069(3) -.018(2) .0010(18) -.023(2) C16 .054(2) .061(3) .059(3) -.006(2) .005(2) -.019(2) C17 .056(2) .056(2) .050(3) -.011(2) .0062(19) -.016(2) C18 .062(2) .071(3) .060(3) -.001(2) .002(2) -.015(2) C19 .078(3) .082(3) .050(3) -.022(3) .012(2) -.026(2) C110 .078(3) .082(3) .048(3) -.034(3) -.004(2) -.021(2) C111 .081(3) .084(3) .061(3) .002(2) -.018(2) -.020(3) C112 .081(3) .069(3) .061(3) .006(2) -.004(2) -.027(2) C113 .0419(18) .054(2) .052(2) -.0146(16) -.0044(15) -.0182(17) C114 .0395(18) .060(2) .050(2) -.0142(17) -.0004(16) -.0219(19) C115 .065(3) .077(3) .059(3) -.026(2) -.018(2) -.016(2) C116 .094(3) .108(4) .042(2) -.046(3) -.002(2) -.002(2) C117 .056(2) .099(3) .060(3) -.036(2) .0136(19) -.031(2) C118 .074(2) .137(4) .074(3) -.045(3) .026(2) -.064(3) C119 .055(2) .092(3) .066(3) -.026(2) .0119(18) -.045(2) C120 .0464(19) .059(2) .051(2) -.0202(18) -.0021(16) -.0134(19) C121 .065(2) .072(3) .056(2) -.034(2) -.0009(17) -.021(2) C122 .0400(19) .076(3) .080(3) -.0143(18) -.0030(18) -.017(2) C123 .057(2) .049(2) .049(2) -.0148(19) -.0096(18) -.017(2) C124 .200(5) .058(3) .070(4) -.009(3) -.048(3) -.020(3) C125 .251(7) .069(4) .070(4) -.016(4) -.032(4) -.036(3) C126 .105(3) .066(3) .054(3) -.032(3) -.021(2) -.019(3) C127 .070(3) .076(3) .065(3) -.002(2) -.011(2) -.013(3) C128 .072(2) .062(3) .064(3) -.006(2) -.002(2) -.025(2) C129 .187(5) .096(4) .066(4) -.056(4) -.024(3) -.027(3) C21 .048(2) .072(3) .045(3) -.009(2) -.0019(17) -.013(2) C22 .0378(18) .050(2) .050(2) -.0052(17) .0011(16) -.0169(19) C23 .052(2) .063(3) .060(3) -.0057(19) .0020(18) -.029(2) C24 .055(2) .052(2) .048(2) -.0126(19) -.0036(17) -.0132(19) C25 .071(2) .058(3) .070(3) -.019(2) .006(2) -.017(2) C26 .064(2) .057(3) .056(3) -.023(2) .004(2) -.019(2) C27 .067(2) .050(2) .052(3) -.016(2) -.001(2) -.013(2) C28 .081(3) .066(3) .051(3) -.023(2) .006(2) -.019(2) C29 .102(3) .089(4) .072(4) -.050(3) .020(3) -.031(3) C210 .116(4) .114(4) .045(3) -.062(3) .006(3) -.021(3) C211 .096(3) .092(4) .074(4) -.022(3) -.012(3) -.003(3) C212 .090(3) .081(3) .053(3) -.017(3) .000(2) -.017(2) C213 .077(2) .059(2) .059(2) .005(2) -.0253(19) -.018(2) C214 .070(2) .056(2) .050(2) -.0191(19) -.0036(18) -.0209(19) C215 .090(3) .072(3) .049(3) -.023(3) -.006(2) -.016(2) C216 .136(4) .088(3) .067(3) -.051(3) .010(3) -.011(3) C217 .077(3) .092(3) .087(3) -.033(3) .011(2) -.023(3) C218 .091(3) .121(4) .074(3) -.054(3) -.006(2) -.025(3) C219 .076(3) .091(3) .057(3) -.019(2) -.009(2) -.021(2) C220 .063(2) .064(3) .079(3) -.009(2) -.001(2) -.019(2) C221 .113(3) .125(4) .082(3) -.022(3) .017(3) -.059(3) C222 .062(3) .083(3) .129(4) -.001(2) -.007(2) -.011(3) C223 .050(2) .059(3) .047(2) -.0117(19) -.0065(17) -.015(2) C224 .118(3) .058(3) .061(3) -.006(2) -.015(2) -.021(2) C225 .140(4) .066(3) .067(4) -.011(3) -.009(3) -.035(3) C226 .078(3) .081(3) .058(3) -.030(3) -.003(2) -.025(3) C227 .104(3) .064(3) .058(3) -.008(3) -.013(2) -.004(2) C228 .097(3) .063(3) .055(3) .003(2) -.011(2) -.023(2) C229 .139(4) .132(4) .054(3) -.065(3) .003(3) -.024(3) 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 Cl11 C110 . 1.747(4) ? Cl21 C210 . 1.759(5) ? S11 O14 . 1.422(3) ? S11 O15 . 1.424(2) ? S11 O13 . 1.572(2) ? S11 C113 . 1.764(3) ? S12 O19 . 1.423(3) ? S12 O18 . 1.425(2) ? S12 O17 . 1.579(2) ? S12 C123 . 1.744(4) ? S21 O25 . 1.425(2) ? S21 O24 . 1.442(2) ? S21 O23 . 1.577(2) ? S21 C213 . 1.738(4) ? S22 O28 . 1.424(3) ? S22 O29 . 1.428(3) ? S22 O27 . 1.579(2) ? S22 C223 . 1.748(4) ? O11 C16 . 1.329(4) ? O11 C11 . 1.452(4) ? O12 C16 . 1.198(4) ? O13 C13 . 1.481(4) ? O16 C115 . 1.208(4) ? O17 C14 . 1.463(4) ? O21 C26 . 1.336(4) ? O21 C21 . 1.446(4) ? O22 C26 . 1.202(4) ? O23 C23 . 1.460(4) ? O26 C215 . 1.210(4) ? O27 C24 . 1.456(4) ? C11 C12 . 1.525(4) ? C11 H11A . .970 ? C11 H11B . .970 ? C12 C13 . 1.517(5) ? C12 C15 . 1.526(4) ? C12 C14 . 1.528(4) ? C13 H13A . .970 ? C13 H13B . .970 ? C14 H14A . .970 ? C14 H14B . .970 ? C15 H15A . .960 ? C15 H15B . .960 ? C15 H15C . .960 ? C16 C17 . 1.487(5) ? C17 C112 . 1.374(5) ? C17 C18 . 1.382(5) ? C18 C19 . 1.366(5) ? C18 H18 . .930 ? C19 C110 . 1.348(5) ? C19 H19 . .930 ? C110 C111 . 1.377(5) ? C111 C112 . 1.398(5) ? C111 H111 . .930 ? C112 H112 . .930 ? C113 C114 . 1.530(4) ? C113 H11C . .970 ? C113 H11D . .970 ? C114 C115 . 1.510(5) ? C114 C119 . 1.540(4) ? C114 C120 . 1.559(4) ? C115 C116 . 1.528(5) ? C116 C117 . 1.526(5) ? C116 H11E . .970 ? C116 H11F . .970 ? C117 C118 . 1.510(5) ? C117 C120 . 1.541(4) ? C117 H117 . .980 ? C118 C119 . 1.558(5) ? C118 H11G . .970 ? C118 H11H . .970 ? C119 H11I . .970 ? C119 H11J . .970 ? C120 C122 . 1.529(4) ? C120 C121 . 1.539(4) ? C121 H12A . .960 ? C121 H12B . .960 ? C121 H12C . .960 ? C122 H12D . .960 ? C122 H12E . .960 ? C122 H12F . .960 ? C123 C124 . 1.351(5) ? C123 C128 . 1.357(5) ? C124 C125 . 1.372(6) ? C124 H124 . .930 ? C125 C126 . 1.363(6) ? C125 H125 . .930 ? C126 C127 . 1.342(5) ? C126 C129 . 1.511(5) ? C127 C128 . 1.389(5) ? C127 H127 . .930 ? C128 H128 . .930 ? C129 H12G . .960 ? C129 H12H . .960 ? C129 H12I . .960 ? C21 C22 . 1.529(4) ? C21 H21A . .970 ? C21 H21B . .970 ? C22 C24 . 1.508(4) ? C22 C25 . 1.524(5) ? C22 C23 . 1.530(4) ? C23 H23A . .970 ? C23 H23B . .970 ? C24 H24A . .970 ? C24 H24B . .970 ? C25 H25A . .960 ? C25 H25B . .960 ? C25 H25C . .960 ? C26 C27 . 1.480(5) ? C27 C212 . 1.372(5) ? C27 C28 . 1.380(5) ? C28 C29 . 1.379(6) ? C28 H28 . .930 ? C29 C210 . 1.356(6) ? C29 H29 . .930 ? C210 C211 . 1.388(6) ? C211 C212 . 1.384(5) ? C211 H211 . .930 ? C212 H212 . .930 ? C213 C214 . 1.552(5) ? C213 H21C . .970 ? C213 H21D . .970 ? C214 C220 . 1.534(5) ? C214 C219 . 1.540(4) ? C214 C215 . 1.541(5) ? C215 C216 . 1.484(5) ? C216 C217 . 1.545(6) ? C216 H21E . .970 ? C216 H21F . .970 ? C217 C218 . 1.544(5) ? C217 C220 . 1.564(5) ? C217 H217 . .980 ? C218 C219 . 1.563(5) ? C218 H21G . .970 ? C218 H21H . .970 ? C219 H21I . .970 ? C219 H21J . .970 ? C220 C222 . 1.532(5) ? C220 C221 . 1.541(5) ? C221 H22A . .960 ? C221 H22B . .960 ? C221 H22C . .960 ? C222 H22D . .960 ? C222 H22E . .960 ? C222 H22F . .960 ? C223 C228 . 1.363(5) ? C223 C224 . 1.363(5) ? C224 C225 . 1.376(6) ? C224 H224 . .930 ? C225 C226 . 1.358(5) ? C225 H225 . .930 ? C226 C227 . 1.351(5) ? C226 C229 . 1.541(5) ? C227 C228 . 1.381(5) ? C227 H227 . .930 ? C228 H228 . .930 ? C229 H22G . .960 ? C229 H22H . .960 ? C229 H22I . .960 ? _cod_database_code 2200847