#------------------------------------------------------------------------------ #$Date: 2011-09-10 04:16:28 +0100 (Sat, 10 Sep 2011) $ #$Revision: 25271 $ #$URL: svn://www.crystallography.net/cod/cif/2/2000802.cif $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/. The original data for this entry # were provided by IUCr Journals, http://journals.iucr.org/. # # The file may be used within the scientific community so long as # proper attribution is given to the journal article from which the # data were obtained. # data_2000802 loop_ _publ_author_name 'Ogawa, K.' 'Yoshimura, S.' 'Kaji, M.' 'Kagawa, H.' 'Kakuta, A.' _publ_contact_author ; Dr Keiichiro Ogawa Department of Chemistry The College of Arts and Sciences The University of Tokyo Komaba, Meguro-ku Tokyo 153 Japan ; _publ_section_title ; 16-(p-Butoxybenzylidene)androsta-1,4-diene-3,17-dione ; _journal_issue 7 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first 1359 _journal_page_last 1361 _journal_volume 48 _journal_year 1992 _chemical_formula_moiety 'C30 H36 O3' _chemical_formula_sum 'C30 H36 O3' _chemical_formula_weight 444.61 _chemical_name_systematic ' 16-(p-butoxybenzylidene)androsta-1,4-diene-3,17-dione' _space_group_IT_number 19 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_Hall 'P 2ac 2ab' _symmetry_space_group_name_H-M 'P 21 21 21' _audit_creation_method from_xtal_archive_file_using_CIFIO _cell_angle_alpha 90.00000 _cell_angle_beta 90.00000 _cell_angle_gamma 90.00000 _cell_formula_units_Z 4 _cell_length_a 10.928(4) _cell_length_b 37.398(4) _cell_length_c 6.139(4) _cell_measurement_reflns_used 25 _cell_measurement_temperature 297 _cell_measurement_theta_max 72.5 _cell_measurement_theta_min 49.7 _cell_volume 2508.9(19) _computing_cell_refinement MSC/AFC _computing_data_collection 'Rigaku AFC6A, MSC/AFC diffractometer control software' _computing_data_reduction xtal_DIFDAT _computing_molecular_graphics xtal_ORTEP _computing_publication_material xtal_BONDLA_CIFIO _computing_structure_refinement xtal_CRYLSQ _computing_structure_solution 'Shelxs86 (Sheldrick, 1986)' _diffrn_ambient_temperature 297 _diffrn_measurement_device 'Rigaku AFC6A' _diffrn_measurement_method \q/2\q _diffrn_radiation_monochromator graphite _diffrn_radiation_source xray_tube _diffrn_radiation_wavelength 1.54184 _diffrn_reflns_av_R_equivalents .004 _diffrn_reflns_av_sigmaI/netI .006 _diffrn_reflns_limit_h_max 12 _diffrn_reflns_limit_h_min -11 _diffrn_reflns_limit_k_max 42 _diffrn_reflns_limit_k_min -27 _diffrn_reflns_limit_l_max 6 _diffrn_reflns_limit_l_min -3 _diffrn_reflns_number 2246 _diffrn_reflns_reduction_process perpendicular_monochr_Lp _diffrn_reflns_theta_max 60 _diffrn_reflns_theta_min 2.36 _diffrn_standards_decay_% 0 _diffrn_standards_interval_count 150 _diffrn_standards_number 3 _exptl_absorpt_coefficient_mu 0.55 _exptl_absorpt_correction_type none _exptl_absorpt_process_details 'Absorption correction not applied' _exptl_crystal_colour colourless _exptl_crystal_density_diffrn 1.177 _exptl_crystal_density_meas 1.124 _exptl_crystal_description rectangular _exptl_crystal_F_000 960.0 _exptl_crystal_size_max 0.45 _exptl_crystal_size_mid 0.4 _exptl_crystal_size_min 0.4 _refine_diff_density_max .176 _refine_diff_density_min -.267 _refine_ls_abs_structure_Flack 0 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_all 2.441 _refine_ls_goodness_of_fit_obs 2.58 _refine_ls_hydrogen_treatment 'Bond lengths and angles restrained' _refine_ls_matrix_type full _refine_ls_number_constraints 0 _refine_ls_number_parameters 442 _refine_ls_number_reflns 1922 _refine_ls_number_restraints 72 _refine_ls_R_factor_all .057 _refine_ls_R_factor_obs .05 _refine_ls_shift/esd_max .507 _refine_ls_shift/esd_mean .057 _refine_ls_structure_factor_coef F _refine_ls_weighting_scheme 'calc w=1/(\s^2^(F)+0.0002F^2^)' _refine_ls_wR_factor_all .059 _refine_ls_wR_factor_obs .058 _reflns_number_observed 1922 _reflns_number_total 2189 _reflns_observed_criterion refl_observed_if_Inet_>_2.000_\s(Inet) _[local]_cod_data_source_file hl1004.cif _[local]_cod_data_source_block k953b _[local]_cod_cif_authors_sg_Hall P_2ac_2ab _cod_original_cell_volume 2509(2) _cod_database_code 2000802 loop_ _symmetry_equiv_pos_as_xyz +x,+y,+z 1/2-x,-y,1/2+z 1/2+x,1/2-y,-z -x,1/2+y,1/2-z 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 .082(3) .064(2) .063(3) -.005(2) -.001(2) -.007(2) C2 .097(3) .070(3) .076(3) .009(3) .015(3) -.008(3) C3 .076(3) .068(3) .114(4) .006(2) .021(3) .005(3) C4 .056(2) .069(3) .099(4) -.002(2) -.009(3) .009(3) C5 .057(2) .057(2) .058(2) -.005(2) -.003(2) .009(2) C6 .061(2) .059(2) .063(3) -.005(2) -.017(2) .007(2) C7 .057(2) .053(2) .058(2) -.006(2) -.011(2) .007(2) C8 .046(2) .057(2) .035(2) -.005(2) .001(2) .004(2) C9 .045(2) .062(2) .037(2) .000(2) .003(2) -.001(2) C10 .054(2) .058(2) .046(2) -.006(2) .001(2) -.002(2) C11 .047(2) .059(2) .035(2) .000(2) .005(2) .005(2) C12 .050(2) .067(2) .041(2) .003(2) -.005(2) .002(2) C13 .067(3) .087(3) .046(2) .006(2) -.016(2) -.005(2) C14 .064(2) .075(3) .050(2) .003(2) -.010(2) -.010(2) C15 .047(2) .058(2) .050(2) -.002(2) -.002(2) .007(2) C16 .054(2) .065(2) .048(2) .004(2) .001(2) .013(2) C17 .061(2) .081(3) .049(2) .014(2) .003(2) .007(2) C18 .066(3) .069(3) .068(3) -.013(2) .006(2) .001(3) C19 .046(2) .085(3) .067(3) .000(2) .000(2) -.004(3) C20 .062(2) .070(3) .055(2) .012(2) .007(2) .018(2) C21 .057(2) .058(2) .062(2) .010(2) .007(2) .019(2) C22 .065(2) .053(2) .071(3) .006(2) -.002(2) .017(2) C23 .064(2) .052(2) .086(3) .008(2) -.005(3) .015(2) C24 .057(2) .052(2) .097(4) .005(2) .009(3) .012(3) C25 .113(4) .053(2) .086(3) .004(3) .017(3) .025(3) C26 .101(4) .068(3) .071(3) .017(3) .011(3) .024(3) C27 .110(4) .045(2) .140(5) .003(2) .016(5) .014(3) C28 .124(5) .047(3) .159(6) .005(3) .019(6) -.005(4) C29 .153(7) .072(4) .280(10) .010(4) -.030(10) -.060(7) C30 .230(10) .098(5) .220(10) -.018(7) -.040(10) -.052(7) O1 .088(2) .102(2) .178(4) .025(2) .033(3) -.014(3) O2 .110(2) .099(2) .050(2) .021(2) -.023(2) .020(2) O3 .084(2) .0460(10) .114(3) .0030(10) .001(2) .010(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_thermal_displace_type C1 .3082(5) .08860(10) .5591(8) .070(3) Uani C2 .4073(5) .06940(10) .5104(9) .081(3) Uani C3 .5195(5) .07280(10) .6310(10) .086(3) Uani C4 .5190(4) .09840(10) .8080(10) .075(3) Uani C5 .4218(3) .11820(10) .8585(7) .057(2) Uani C6 .4265(4) .14620(10) 1.0369(8) .061(2) Uani C7 .4018(4) .18310(10) .9354(7) .056(2) Uani C8 .2818(3) .18395(9) .8097(6) .046(2) Uani C9 .2751(3) .15351(9) .6393(6) .048(2) Uani C10 .3020(3) .11556(9) .7392(6) .053(2) Uani C11 .2641(3) .21898(9) .6887(6) .047(2) Uani C12 .1417(3) .22120(10) .5666(6) .053(2) Uani C13 .1341(4) .19140(10) .3998(7) .067(3) Uani C14 .1559(4) .15510(10) .5079(7) .063(2) Uani C15 .2746(4) .25553(9) .8033(7) .052(2) Uani C16 .2185(3) .28080(10) .6394(6) .056(2) Uani C17 .1501(4) .25870(10) .4749(7) .064(2) Uani C18 .2000(4) .10350(10) .8960(8) .068(3) Uani C19 .0305(4) .22100(10) .7212(8) .066(3) Uani C20 .2175(4) .31640(10) .6229(7) .063(2) Uani C21 .2676(3) .34360(10) .7646(7) .059(2) Uani C22 .3098(4) .33710(10) .9767(8) .063(2) Uani C23 .3520(4) .36420(10) 1.1071(9) .067(3) Uani C24 .3505(4) .39960(10) 1.0351(9) .068(3) Uani C25 .3077(5) .40660(10) .8261(9) .084(3) Uani C26 .2676(6) .37950(10) .7008(9) .080(3) Uani C27 .3741(6) .46160(10) 1.1320(10) .098(4) Uani C28 .4114(7) .48260(10) 1.3260(10) .110(5) Uani C29 .5406(9) .4773(2) 1.383(3) .170(8) Uani C30 .5930(10) .4992(3) 1.564(2) .182(9) Uani O1 .6100(3) .05480(9) .5861(9) .122(3) Uani O2 .1126(3) .26883(8) .2979(5) .086(2) Uani O3 .3904(3) .42417(7) 1.1827(6) .081(2) Uani H1 .232(4) .0851(9) .480(6) .09(2) Uiso H2 .406(2) .0520(10) .370(10) .14(2) Uiso H4 .592(3) .1036(7) .879(5) .060(10) Uiso H61 .361(4) .1412(8) 1.150(7) .090(10) Uiso H62 .507(3) .1454(7) 1.109(5) .070(10) Uiso H71 .397(3) .2011(8) 1.051(5) .070(10) Uiso H72 .472(3) .1894(6) .832(7) .070(10) Uiso H8 .218(2) .1811(8) .900(4) .043(9) Uiso H9 .343(3) .1559(6) .543(5) .046(9) Uiso H11 .323(3) .2210(5) .589(5) .044(9) Uiso H131 .056(3) .1920(7) .331(6) .070(10) Uiso H132 .198(4) .1958(7) .280(6) .080(10) Uiso H141 .084(3) .1494(6) .616(7) .080(10) Uiso H142 .150(4) .1344(8) .385(6) .080(10) Uiso H151 .224(4) .2557(5) .932(7) .080(10) Uiso H152 .358(3) .2616(5) .818(5) .033(7) Uiso H181 .186(3) .1220(10) 1.004(8) .11(2) Uiso H182 .118(3) .1000(10) .808(4) .090(10) Uiso H183 .218(3) .0800(10) .950(7) .10(2) Uiso H191 -.042(3) .2250(10) .640(4) .090(10) Uiso H192 .016(3) .1970(10) .775(7) .10(2) Uiso H193 .036(2) .2410(10) .821(7) .09(2) Uiso H20 .172(4) .3281(7) .492(9) .12(2) Uiso H22 .310(4) .3140(10) 1.032(4) .090(10) Uiso H23 .377(4) .3596(5) 1.256(7) .080(10) Uiso H25 .308(4) .4300(10) .771(5) .10(2) Uiso H26 .231(4) .3833(4) .601(8) .08(2) Uiso H271 .435(5) .4670(10) 1.004(8) .13(2) Uiso H272 .280(5) .4650(10) 1.107(6) .13(2) Uiso H281 .397(4) .5100(10) 1.295(4) .080(10) Uiso H282 .356(5) .4760(10) 1.457(8) .13(3) Uiso H291 .557(2) .454(2) 1.390(10) .16(3) Uiso H292 .594(4) .483(3) 1.250(10) .27(7) Uiso H301 .581(7) .524(2) 1.535(8) .18(3) Uiso H302 .523(7) .502(3) 1.700(10) .30(8) Uiso H303 .660(10) .485(2) 1.64(2) .40(10) Uiso loop_ _atom_type_symbol _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C .017 .009 IntTabIV_Table_2.2B H 0 0 IntTabIV_Table_2.2B O .047 .032 IntTabIV_Table_2.2B loop_ _diffrn_standard_refln_index_h _diffrn_standard_refln_index_k _diffrn_standard_refln_index_l 4 0 0 0 13 2 0 1 1 loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_publ_flag C2 C1 C10 124.4(4) ? C2 C1 H1 121(2) ? C10 C1 H1 115(2) ? C1 C2 C3 122.0(5) ? C1 C2 H2 120(2) ? C3 C2 H2 118(2) ? C2 C3 C4 116.1(4) ? C2 C3 O1 121.6(5) ? C4 C3 O1 122.2(5) ? C3 C4 C5 123.0(4) ? C3 C4 H4 119(2) ? C5 C4 H4 118(2) ? C4 C5 C6 121.7(4) ? C4 C5 C10 123.1(4) ? C6 C5 C10 115.2(3) ? C5 C6 C7 108.8(4) ? C5 C6 H61 110(2) ? C5 C6 H62 109(2) ? C7 C6 H61 108(2) ? C7 C6 H62 112(2) ? H61 C6 H62 109(3) ? C6 C7 C8 112.1(3) ? C6 C7 H71 109(2) ? C6 C7 H72 109.0(10) ? C8 C7 H71 108(2) ? C8 C7 H72 109(2) ? H71 C7 H72 110(3) ? C7 C8 C9 111.6(3) ? C7 C8 C11 112.1(3) ? C7 C8 H8 111(2) ? C9 C8 C11 107.3(3) ? C9 C8 H8 107(2) ? C11 C8 H8 108(2) ? C8 C9 C10 113.0(3) ? C8 C9 C14 111.6(3) ? C8 C9 H9 108(2) ? C10 C9 C14 113.4(3) ? C10 C9 H9 100.0(10) ? C14 C9 H9 110(2) ? C1 C10 C5 111.3(3) ? C1 C10 C9 109.1(3) ? C1 C10 C18 107.3(3) ? C5 C10 C9 107.1(3) ? C5 C10 C18 110.2(3) ? C9 C10 C18 111.8(3) ? C8 C11 C12 113.3(3) ? C8 C11 C15 122.1(3) ? C8 C11 H11 108.0(10) ? C12 C11 C15 103.9(3) ? C12 C11 H11 107(2) ? C15 C11 H11 101.0(10) ? C11 C12 C13 109.8(3) ? C11 C12 C17 100.3(3) ? C11 C12 C19 112.7(3) ? C13 C12 C17 115.6(3) ? C13 C12 C19 111.7(3) ? C17 C12 C19 106.2(3) ? C12 C13 C14 110.5(4) ? C12 C13 H131 109(2) ? C12 C13 H132 109(2) ? C14 C13 H131 111(2) ? C14 C13 H132 110(2) ? H131 C13 H132 107(3) ? C9 C14 C13 113.2(3) ? C9 C14 H141 107(2) ? C9 C14 H142 113(2) ? C13 C14 H141 110(2) ? C13 C14 H142 109(2) ? H141 C14 H142 105(3) ? C11 C15 C16 102.7(3) ? C11 C15 H151 110.0(10) ? C11 C15 H152 109.0(10) ? C16 C15 H151 108(2) ? C16 C15 H152 108.0(10) ? H151 C15 H152 118(3) ? C15 C16 C17 107.9(3) ? C15 C16 C20 132.6(4) ? C17 C16 C20 119.5(4) ? C12 C17 C16 106.8(3) ? C12 C17 O2 126.8(4) ? C16 C17 O2 126.4(4) ? C10 C18 H181 110(2) ? C10 C18 H182 109(2) ? C10 C18 H183 109(2) ? H181 C18 H182 109(3) ? H181 C18 H183 116(4) ? H182 C18 H183 103(3) ? C12 C19 H191 110(2) ? C12 C19 H192 109(2) ? C12 C19 H193 110(2) ? H191 C19 H192 101(3) ? H191 C19 H193 106(3) ? H192 C19 H193 121(4) ? C16 C20 C21 130.7(4) yes C16 C20 H20 119(2) ? C21 C20 H20 110(2) ? C20 C21 C22 124.1(4) ? C20 C21 C26 120.4(4) ? C22 C21 C26 115.3(4) ? C21 C22 C23 121.5(4) ? C21 C22 H22 120(2) ? C23 C22 H22 119(2) ? C22 C23 C24 120.9(5) ? C22 C23 H23 121.0(10) ? C24 C23 H23 118.0(10) ? C23 C24 C25 118.2(4) ? C23 C24 O3 115.1(5) ? C25 C24 O3 126.6(4) ? C24 C25 C26 119.8(4) ? C24 C25 H25 120(2) ? C26 C25 H25 120(2) ? C21 C26 C25 124.2(5) ? C21 C26 H26 114(2) ? C25 C26 H26 120.0(10) ? C28 C27 O3 107.8(5) ? C28 C27 H271 110(3) ? C28 C27 H272 109(2) ? O3 C27 H271 105(3) ? O3 C27 H272 105(2) ? H271 C27 H272 120(4) ? C27 C28 C29 112.6(7) ? C27 C28 H281 109(2) ? C27 C28 H282 110(3) ? C29 C28 H281 109(2) ? C29 C28 H282 110(3) ? H281 C28 H282 107(3) ? C28 C29 C30 118.1(9) ? C28 C29 H291 110(2) ? C28 C29 H292 109(4) ? C30 C29 H291 115(5) ? C30 C29 H292 105(5) ? H291 C29 H292 97(7) ? C29 C30 H301 110(4) ? C29 C30 H302 109(5) ? C29 C30 H303 110(5) ? H301 C30 H302 88(7) ? H301 C30 H303 133(7) ? H302 C30 H303 102(8) ? C24 O3 C27 118.1(4) ? loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_publ_flag C1 C2 1.334(7) yes C1 C10 1.498(6) yes C1 H1 .97(4) ? C2 C3 1.438(7) yes C2 H2 1.05(6) ? C3 C4 1.450(8) yes C3 O1 1.227(6) yes C4 C5 1.330(6) yes C4 H4 .93(3) ? C5 C6 1.517(6) ? C5 C10 1.504(5) yes C6 C7 1.537(6) ? C6 H61 1.01(4) ? C6 H62 .98(3) ? C7 C8 1.522(5) ? C7 H71 .98(3) ? C7 H72 1.03(4) ? C8 C9 1.548(5) ? C8 C11 1.518(5) ? C8 H8 .90(3) ? C9 C10 1.574(5) ? C9 C14 1.533(5) ? C9 H9 .95(3) ? C10 C18 1.540(6) ? C11 C12 1.536(5) ? C11 C15 1.542(5) ? C11 H11 .89(3) ? C12 C13 1.514(6) ? C12 C17 1.514(6) ? C12 C19 1.543(6) ? C13 C14 1.531(6) ? C13 H131 .95(4) ? C13 H132 1.03(4) ? C14 H141 1.05(4) ? C14 H142 1.08(3) ? C15 C16 1.509(5) ? C15 H151 .96(4) ? C15 H152 .95(3) ? C16 C17 1.504(6) ? C16 C20 1.338(6) yes C17 O2 1.222(5) ? C18 H181 .96(4) ? C18 H182 1.06(3) ? C18 H183 .95(4) ? C19 H191 .95(3) ? C19 H192 .98(4) ? C19 H193 .97(4) ? C20 C21 1.446(6) yes C20 H20 1.04(5) ? C21 C22 1.403(6) ? C21 C26 1.398(6) ? C22 C23 1.372(6) ? C22 H22 .94(4) ? C23 C24 1.396(6) ? C23 H23 .97(4) ? C24 C25 1.390(8) ? C24 O3 1.361(6) ? C25 C26 1.345(7) ? C25 H25 .94(4) ? C26 H26 .74(5) ? C27 C28 1.480(10) ? C27 O3 1.445(5) ? C27 H271 1.05(5) ? C27 H272 1.04(5) ? C28 C29 1.470(10) ? C28 H281 1.04(4) ? C28 H282 1.03(5) ? C29 C30 1.50(2) ? C29 H291 .89(6) ? C29 H292 1.03(7) ? C30 H301 .94(6) ? C30 H302 1.12(8) ? C30 H303 1.10(10) ? loop_ _geom_contact_atom_site_label_1 _geom_contact_atom_site_label_2 _geom_contact_distance _geom_contact_site_symmetry_2 C1 C3 2.425(7) . C1 C4 2.790(7) . C1 C5 2.479(6) . C1 C6 3.862(6) . C1 C6 4.073(6) 1_554 C1 C7 4.344(6) . C1 C8 3.894(5) . C1 C9 2.503(5) . C1 C13 4.399(6) . C1 C14 3.008(6) . C1 C18 4.275(7) 1_554 C1 C18 2.447(7) . C1 C29 3.840(10) 3_457 C1 C30 4.110(10) 3_457 C1 C30 4.210(10) 4_647 C1 O1 3.536(6) . C1 H2 2.07(5) . C1 H4 3.72(3) . C1 H61 3.24(4) 1_554 C1 H9 2.55(2) . C1 H141 3.36(3) . C1 H142 2.65(4) . C1 H181 3.28(4) . C1 H181 3.87(5) 1_554 C1 H182 2.61(3) . C1 H183 2.61(4) . C1 H183 3.88(4) 1_554 C1 H291 3.19(4) 3_457 C1 H292 3.74(9) 3_457 C1 H301 3.69(6) 4_647 C1 H302 4.00(10) 4_647 C1 H303 3.40(10) 3_457 C2 C4 2.452(7) . C2 C5 2.814(7) . C2 C5 4.400(7) 1_554 C2 C6 4.330(7) . C2 C6 4.093(7) 1_554 C2 C9 3.551(6) . C2 C10 2.506(6) . C2 C14 4.221(6) . C2 C18 3.517(7) . C2 C28 4.329(8) 4_646 C2 C29 4.240(10) 4_646 C2 C29 4.420(10) 3_457 C2 C30 4.310(10) 3_457 C2 C30 3.700(10) 4_647 C2 C30 4.400(10) 4_646 C2 O1 2.329(6) . C2 H1 2.01(4) . C2 H4 3.29(3) . C2 H61 3.52(3) 1_554 C2 H62 3.91(3) 1_554 C2 H9 3.32(2) . C2 H142 3.79(4) . C2 H182 3.82(4) . C2 H183 3.42(4) . C2 H183 4.03(4) 1_554 C2 H26 4.02(4) 3_556 C2 H281 3.62(4) 4_646 C2 H291 3.98(3) 3_457 C2 H292 3.60(10) 4_646 C2 H301 3.28(5) 4_647 C2 H301 3.76(5) 4_646 C2 H302 3.20(10) 4_647 C2 H303 3.89(9) 4_647 C2 H303 3.50(10) 3_457 C3 C5 2.444(7) . C3 C6 3.846(7) . C3 C9 4.032(6) . C3 C10 2.942(6) . C3 C18 4.021(7) . C3 C24 4.283(7) 3_557 C3 C25 4.288(8) 3_556 C3 C26 3.832(8) 3_556 C3 C27 4.333(9) 3_557 C3 C30 3.550(10) 4_647 C3 O3 4.213(6) 3_557 C3 H1 3.31(4) . C3 H2 2.15(5) . C3 H4 2.07(3) . C3 H62 4.00(3) . C3 H9 3.70(3) . C3 H183 3.84(3) . C3 H25 4.01(4) 3_556 C3 H26 3.18(4) 3_556 C3 H272 3.55(5) 3_557 C3 H281 3.64(3) 4_646 C3 H301 2.96(6) 4_647 C3 H302 2.90(10) 4_647 C4 C6 2.488(6) . C4 C7 3.505(6) . C4 C8 4.118(5) . C4 C9 3.526(6) . C4 C10 2.494(6) . C4 C18 3.534(6) . C4 C21 4.354(6) 3_557 C4 C22 4.202(6) 3_557 C4 C23 3.932(6) 3_557 C4 C24 3.748(6) 3_557 C4 C25 3.876(7) 3_557 C4 C26 4.141(8) 3_557 C4 C26 4.221(8) 3_556 C4 C30 3.980(10) 4_647 C4 O1 2.346(6) . C4 O3 4.146(5) 3_557 C4 H1 3.76(4) . C4 H2 3.40(5) . C4 H61 3.15(4) . C4 H62 2.55(3) . C4 H72 3.44(2) . C4 H9 3.31(3) . C4 H181 3.93(4) . C4 H183 3.47(3) . C4 H20 3.71(4) 3_556 C4 H26 3.49(5) 3_556 C4 H272 3.73(5) 3_557 C4 H301 3.15(6) 4_647 C4 H302 3.60(10) 4_647 C5 C7 2.483(5) . C5 C8 2.913(5) . C5 C9 2.476(5) . C5 C11 4.275(5) . C5 C14 3.871(6) . C5 C18 2.496(6) . C5 O1 3.555(6) . C5 H1 3.35(4) . C5 H2 3.86(6) . C5 H2 4.01(6) 1_556 C5 H4 1.94(3) . C5 H61 2.09(4) . C5 H62 2.06(3) . C5 H71 3.33(3) . C5 H72 2.72(2) . C5 H8 3.25(3) . C5 H9 2.54(3) . C5 H181 2.73(4) . C5 H182 3.41(4) . C5 H183 2.70(3) . C5 H20 4.02(5) 3_556 C5 H301 3.60(6) 4_647 C6 C8 2.537(6) . C6 C9 4.061(6) 1_556 C6 C9 2.961(6) . C6 C10 2.551(6) . C6 C11 3.889(5) . C6 C13 4.246(6) 1_556 C6 C14 4.405(6) . C6 C14 4.149(6) 1_556 C6 C18 3.070(6) . C6 C20 4.053(6) 3_557 C6 C21 3.940(6) 3_557 C6 C22 4.236(6) 3_557 C6 C26 4.173(8) 3_557 C6 O2 4.296(5) 3_556 C6 H4 2.60(3) . C6 H71 2.08(3) . C6 H72 2.11(3) . C6 H8 2.76(3) . C6 H9 3.26(3) 1_556 C6 H9 3.18(3) . C6 H132 3.44(4) 1_556 C6 H142 3.72(4) 1_556 C6 H181 2.79(4) . C6 H183 3.40(4) . C7 C9 2.539(6) . C7 C10 3.003(5) . C7 C11 2.522(5) . C7 C12 3.903(6) . C7 C13 4.097(6) 1_556 C7 C13 4.412(6) . C7 C14 3.900(6) . C7 C15 3.151(5) . C7 C17 4.295(6) 3_556 C7 C18 3.712(6) . C7 C19 4.391(6) 3_557 C7 C20 4.388(6) 3_557 C7 O2 3.254(5) 3_556 C7 H4 3.65(3) . C7 H61 2.09(3) . C7 H62 2.11(3) . C7 H8 2.02(3) . C7 H9 2.69(3) . C7 H9 3.92(3) 1_556 C7 H11 2.70(3) . C7 H132 3.10(4) 1_556 C7 H151 3.34(3) . C7 H152 3.06(2) . C7 H181 3.31(4) . C7 H193 3.53(4) 3_557 C7 H20 3.97(5) 3_556 C8 C10 2.603(5) . C8 C12 2.551(5) . C8 C13 3.976(6) 1_556 C8 C13 3.002(6) . C8 C14 2.548(6) . C8 C15 2.678(5) . C8 C16 3.831(5) . C8 C17 3.756(5) . C8 C18 3.182(6) . C8 C19 3.125(5) . C8 O2 4.077(5) 3_556 C8 H61 2.77(4) . C8 H62 3.39(3) . C8 H71 2.04(3) . C8 H72 2.09(3) . C8 H9 2.05(3) . C8 H11 1.99(3) . C8 H131 3.85(4) . C8 H132 3.41(4) . C8 H132 3.06(4) 1_556 C8 H141 2.78(4) . C8 H142 3.50(3) . C8 H151 2.86(2) . C8 H152 3.02(2) . C8 H181 2.81(4) . C8 H182 3.63(4) . C8 H183 4.03(5) . C8 H191 4.00(4) . C8 H192 2.95(3) . C8 H193 3.43(3) . C9 C11 2.470(5) . C9 C12 2.954(5) . C9 C13 2.558(6) . C9 C15 3.946(5) . C9 C17 4.284(5) . C9 C18 2.579(6) . C9 C19 3.712(6) . C9 H1 2.78(3) . C9 H61 3.30(4) . C9 H61 3.18(4) 1_554 C9 H62 3.85(3) . C9 H71 3.36(3) . C9 H72 2.80(3) . C9 H8 2.01(3) . C9 H11 2.60(2) . C9 H131 3.37(4) . C9 H132 2.84(3) . C9 H141 2.09(4) . C9 H142 2.19(4) . C9 H181 2.71(4) . C9 H182 2.84(4) . C9 H183 3.40(4) . C9 H192 3.36(4) . C10 C11 3.902(5) . C10 C13 3.969(6) . C10 C14 2.598(5) . C10 O1 4.169(5) . C10 H1 2.10(4) . C10 H2 3.45(5) . C10 H4 3.32(3) . C10 H61 2.77(4) . C10 H61 3.80(4) 1_554 C10 H62 3.37(3) . C10 H71 3.87(3) . C10 H72 3.38(3) . C10 H8 2.80(3) . C10 H9 1.98(3) . C10 H141 2.80(3) . C10 H142 2.82(4) . C10 H181 2.07(4) . C10 H182 2.14(4) . C10 H183 2.07(4) . C10 H291 3.82(5) 3_457 C10 H301 3.92(6) 4_647 C11 C13 2.495(6) . C11 C14 2.889(5) . C11 C16 2.382(5) . C11 C17 4.416(6) 3_556 C11 C17 2.341(5) . C11 C19 2.563(5) . C11 C20 3.702(5) . C11 O2 3.836(5) 3_556 C11 O2 3.460(5) . C11 H71 2.74(3) . C11 H72 2.68(3) . C11 H8 1.99(3) . C11 H9 2.67(2) . C11 H131 3.32(4) . C11 H132 2.75(4) . C11 H132 3.80(4) 1_556 C11 H141 3.29(3) . C11 H142 3.88(3) . C11 H151 2.08(3) . C11 H152 2.06(2) . C11 H191 3.37(4) . C11 H191 3.60(4) 3_556 C11 H192 2.88(3) . C11 H193 2.74(3) . C12 C14 2.503(6) . C12 C15 2.423(5) . C12 C16 2.423(5) . C12 C20 3.674(6) . C12 O2 2.449(5) . C12 H8 2.67(3) . C12 H9 3.29(3) . C12 H11 1.99(3) . C12 H131 2.04(3) . C12 H132 2.10(4) . C12 H141 2.77(2) . C12 H142 3.43(3) . C12 H151 2.74(4) . C12 H152 3.21(3) . C12 H152 3.95(3) 3_456 C12 H191 2.06(4) . C12 H192 2.08(4) . C12 H193 2.08(4) . C13 C15 3.774(6) . C13 C16 3.765(6) . C13 C17 2.563(6) . C13 C19 2.530(7) . C13 C21 4.333(6) 3_456 C13 C22 4.363(6) 3_456 C13 O2 2.972(5) . C13 H61 3.47(4) 1_554 C13 H71 3.60(4) 1_554 C13 H8 3.23(3) . C13 H8 3.22(3) 1_554 C13 H9 2.79(3) . C13 H11 2.62(3) . C13 H141 2.13(3) . C13 H142 2.14(3) . C13 H151 3.87(4) 1_554 C13 H152 3.74(3) 3_456 C13 H181 3.61(4) 1_554 C13 H191 2.73(4) . C13 H192 2.64(4) . C13 H193 3.35(4) . C13 H23 4.00(4) 3_457 C14 C15 4.369(6) . C14 C17 3.880(6) . C14 C18 4.249(7) 1_554 C14 C18 3.102(7) . C14 C19 3.111(6) . C14 C23 4.140(6) 3_457 C14 H1 2.75(3) . C14 H61 3.18(4) 1_554 C14 H8 3.91(3) 1_554 C14 H8 2.69(3) . C14 H9 2.06(3) . C14 H11 3.11(2) . C14 H131 2.07(3) . C14 H132 2.12(3) . C14 H181 3.30(5) . C14 H181 3.35(5) 1_554 C14 H182 2.80(3) . C14 H183 3.96(4) . C14 H191 3.49(4) . C14 H192 2.73(4) . C14 H193 3.96(4) . C14 H23 3.42(4) 3_457 C15 C17 2.435(6) . C15 C17 4.343(6) 1_556 C15 C19 3.006(6) . C15 C19 4.354(6) 3_556 C15 C19 4.136(6) 3_557 C15 C20 2.608(5) . C15 C21 3.304(5) . C15 C22 3.254(5) . C15 O2 3.549(5) 1_556 C15 O2 3.855(5) 3_556 C15 O2 3.607(5) . C15 H71 2.87(3) . C15 H72 3.29(3) . C15 H8 2.91(3) . C15 H11 1.92(3) . C15 H131 3.74(4) 3_556 C15 H132 3.77(3) 1_556 C15 H132 4.00(3) . C15 H191 3.78(4) . C15 H191 4.03(3) 3_557 C15 H191 3.46(3) 3_556 C15 H192 3.58(4) . C15 H193 2.66(3) . C15 H193 3.68(3) 3_557 C15 H20 3.50(4) . C15 H22 2.62(3) . C16 C19 4.065(6) 3_556 C16 C19 3.076(6) . C16 C21 2.532(5) . C16 C22 3.118(6) . C16 C26 3.751(6) . C16 O2 2.436(5) . C16 O2 4.228(5) 1_556 C16 H62 3.92(3) 3_457 C16 H11 2.53(2) . C16 H131 3.83(4) 3_556 C16 H132 3.88(3) . C16 H151 2.02(4) . C16 H152 2.01(3) . C16 H191 3.53(4) . C16 H191 3.13(3) 3_556 C16 H192 3.93(4) . C16 H193 2.72(3) . C16 H20 2.05(3) . C16 H22 2.88(3) . C16 H26 3.84(2) . C17 C19 2.445(6) . C17 C19 4.394(6) 3_556 C17 C20 2.457(6) . C17 C21 3.861(6) . C17 H72 3.33(3) 3_456 C17 H8 3.97(3) . C17 H11 2.46(3) . C17 H11 3.67(3) 3_456 C17 H131 2.84(3) . C17 H132 2.69(3) . C17 H151 2.92(4) . C17 H151 3.43(4) 1_554 C17 H152 3.74(3) 3_456 C17 H152 3.10(3) . C17 H191 3.49(4) 3_556 C17 H191 2.65(4) . C17 H192 3.30(4) . C17 H193 2.55(4) . C17 H20 2.61(3) . C17 H22 3.83(3) 1_554 C18 C23 3.990(6) 3_457 C18 C24 3.845(6) 3_457 C18 C27 4.318(8) 3_457 C18 C29 3.890(10) 3_457 C18 O3 3.571(5) 3_457 C18 H1 3.67(4) 1_556 C18 H1 2.67(4) . C18 H61 2.74(4) . C18 H62 3.92(3) . C18 H8 2.91(3) . C18 H9 3.31(3) . C18 H141 2.74(4) . C18 H142 3.26(3) 1_556 C18 H142 3.38(3) . C18 H23 3.90(4) 3_457 C18 H271 3.95(5) 3_457 C18 H291 3.19(6) 3_457 C18 H292 3.50(10) 3_457 C18 H301 3.85(7) 4_647 C19 C20 4.256(6) 3_456 C19 C20 4.156(6) . C19 C22 3.739(6) 3_457 C19 C23 3.884(6) 3_457 C19 O2 4.066(6) 1_556 C19 O2 3.280(6) . C19 H71 3.55(3) 3_457 C19 H8 2.76(3) . C19 H11 3.67(3) 3_456 C19 H11 3.30(3) . C19 H131 2.64(4) . C19 H131 3.91(4) 1_556 C19 H132 4.00(4) 1_556 C19 H132 3.41(4) . C19 H141 2.82(3) . C19 H151 2.80(4) . C19 H152 3.46(3) 3_457 C19 H152 3.94(3) . C19 H152 3.86(3) 3_456 C19 H22 3.13(4) 3_457 C19 H23 3.45(3) 3_457 C20 C22 4.165(7) 1_554 C20 C22 2.516(6) . C20 C23 3.922(7) 1_554 C20 C23 3.767(7) . C20 C24 4.266(6) . C20 C25 3.727(6) . C20 C26 2.468(6) . C20 O2 2.909(5) . C20 H62 3.17(3) 3_457 C20 H72 3.88(4) 3_456 C20 H11 3.76(2) . C20 H131 3.72(4) 3_556 C20 H151 2.96(3) . C20 H152 2.83(2) . C20 H191 3.45(4) 3_556 C20 H193 3.66(4) . C20 H22 2.71(3) . C20 H22 3.77(3) 1_554 C20 H23 3.27(4) 1_554 C20 H26 2.51(2) . C21 C23 2.421(7) . C21 C23 4.212(7) 1_554 C21 C24 2.822(6) . C21 C25 2.424(6) . C21 O2 4.348(5) . C21 O3 4.179(5) . C21 H4 3.52(3) 3_457 C21 H62 2.99(3) 3_457 C21 H131 3.47(4) 3_556 C21 H151 3.48(2) . C21 H152 3.24(2) . C21 H20 2.05(5) . C21 H22 2.04(3) . C21 H23 3.30(4) . C21 H23 3.39(4) 1_554 C21 H25 3.26(4) . C21 H26 1.83(3) . C22 C24 2.408(6) . C22 C25 2.758(6) . C22 C26 2.366(7) . C22 O2 3.879(5) 1_556 C22 O3 3.603(5) . C22 H4 3.37(3) 3_457 C22 H62 3.42(3) 3_457 C22 H72 4.00(3) 3_457 C22 H131 3.46(4) 3_556 C22 H141 3.94(4) 3_557 C22 H151 3.20(2) . C22 H152 3.03(2) . C22 H191 3.68(3) 3_557 C22 H192 3.00(4) 3_557 C22 H193 4.02(4) 3_557 C22 H20 3.35(5) . C22 H20 3.52(5) 1_556 C22 H23 2.05(4) . C22 H25 3.70(4) . C22 H26 3.01(4) . C23 C25 2.391(7) . C23 C26 3.802(8) 1_556 C23 C26 2.720(8) . C23 C27 3.652(6) . C23 O3 2.327(5) . C23 H4 3.08(3) 3_457 C23 H62 4.02(3) 3_457 C23 H141 3.10(4) 3_557 C23 H181 3.75(4) 3_557 C23 H182 3.25(4) 3_557 C23 H191 3.86(4) 3_557 C23 H192 2.99(4) 3_557 C23 H20 3.36(5) 1_556 C23 H22 2.00(4) . C23 H25 3.24(4) . C23 H26 3.45(5) . C23 H26 3.38(5) 1_556 C23 H271 3.98(5) . C23 H272 3.83(4) . C24 C26 2.366(8) . C24 C26 4.253(8) 1_556 C24 C27 2.407(6) . C24 C28 3.640(7) . C24 C29 4.160(10) . C24 O1 3.901(6) 3_457 C24 H4 2.87(3) 3_457 C24 H141 3.81(4) 3_557 C24 H181 3.76(4) 3_557 C24 H182 3.08(4) 3_557 C24 H22 3.24(4) . C24 H23 2.04(3) . C24 H25 2.03(3) . C24 H26 3.03(5) . C24 H26 3.76(5) 1_556 C24 H271 2.67(5) . C24 H272 2.58(5) . C24 H282 3.85(5) . C24 H291 3.74(6) . C25 C27 2.880(8) . C25 C28 4.333(9) 1_554 C25 C28 4.334(9) . C25 O1 3.627(7) 3_456 C25 O3 4.105(7) 1_554 C25 O3 2.458(7) . C25 H4 2.99(3) 3_457 C25 H62 3.84(3) 3_457 C25 H20 3.87(4) . C25 H22 3.70(4) . C25 H23 3.26(4) . C25 H23 3.99(4) 1_554 C25 H26 1.83(4) . C25 H271 2.86(5) . C25 H272 2.79(4) . C25 H281 3.85(4) 2_564 C25 H282 3.49(5) 1_554 C26 C27 4.219(8) . C26 O1 3.479(7) 3_456 C26 O3 3.835(7) 1_554 C26 O3 3.653(7) . C26 H4 3.28(3) 3_457 C26 H62 3.22(3) 3_457 C26 H20 2.53(4) . C26 H22 3.22(3) . C26 H23 3.69(4) . C26 H23 3.07(4) 1_554 C26 H25 1.99(4) . C26 H282 4.02(5) 1_554 C27 C28 4.200(10) 2_564 C27 C29 2.450(10) . C27 C30 3.840(10) . C27 O1 3.419(8) 3_457 C27 O1 3.739(6) 4_656 C27 H4 3.93(3) 3_457 C27 H182 3.53(4) 3_557 C27 H23 3.89(2) . C27 H25 2.61(3) . C27 H281 3.77(4) 2_564 C27 H281 2.07(4) . C27 H282 2.07(5) . C27 H282 3.60(5) 2_564 C27 H291 2.57(6) . C27 H292 2.64(6) . C27 H302 3.47(9) 1_554 C28 C30 2.54(2) . C28 O1 3.709(8) 4_656 C28 O1 3.618(8) 3_457 C28 O3 2.365(6) . C28 H2 3.51(5) 4_656 C28 H182 3.90(4) 3_557 C28 H25 3.55(3) 1_556 C28 H271 2.08(5) . C28 H272 3.36(5) 2_565 C28 H272 2.08(5) . C28 H282 4.01(5) 2_564 C28 H291 1.96(4) . C28 H292 2.05(5) . C28 H301 2.73(7) . C28 H302 2.68(9) . C28 H303 3.40(10) . C29 O1 4.400(10) 4_656 C29 O3 2.850(10) . C29 H1 3.25(4) 3_557 C29 H2 3.27(5) 4_656 C29 H182 3.22(4) 3_557 C29 H183 3.55(4) 3_557 C29 H25 3.91(4) 1_556 C29 H271 2.63(5) . C29 H271 4.00(5) 1_556 C29 H272 3.35(5) . C29 H281 2.05(4) . C29 H282 2.06(5) . C29 H301 2.02(6) . C29 H302 2.14(9) . C29 H303 2.10(10) . C29 H303 3.80(10) 2_664 C30 O1 3.720(10) 4_657 C30 O3 4.270(10) . C30 H1 3.51(4) 3_557 C30 H2 3.95(4) 3_557 C30 H2 3.35(6) 4_656 C30 H2 3.98(6) 4_657 C30 H183 3.67(4) 4_657 C30 H271 4.04(5) . C30 H271 3.43(5) 1_556 C30 H281 2.73(4) . C30 H282 2.81(5) . C30 H291 2.04(7) . C30 H292 2.02(8) . C30 H292 3.66(6) 2_665 C30 H303 3.80(10) 2_664 O1 O3 3.467(5) 3_557 O1 H2 2.58(4) . O1 H4 2.57(3) . O1 H25 3.13(4) 3_556 O1 H26 2.91(3) 3_556 O1 H271 3.38(5) 4_646 O1 H272 3.78(4) 4_646 O1 H272 2.74(4) 3_557 O1 H281 2.88(3) 4_646 O1 H282 2.94(5) 3_557 O1 H301 3.34(6) 4_647 O1 H302 2.80(10) 4_647 O2 H71 3.38(3) 3_456 O2 H72 2.33(3) 3_456 O2 H11 3.42(3) . O2 H11 3.26(3) 3_456 O2 H131 2.95(3) . O2 H132 2.89(3) . O2 H151 2.60(4) 1_554 O2 H152 3.09(3) 3_456 O2 H152 4.00(3) 1_554 O2 H191 3.80(4) 3_556 O2 H191 3.16(3) . O2 H193 3.22(4) 1_554 O2 H193 3.48(4) . O2 H20 2.60(3) . O2 H22 3.18(4) 1_554 O3 H4 3.44(3) 3_457 O3 H141 3.69(3) 3_557 O3 H181 3.84(4) 3_557 O3 H182 2.64(4) 3_557 O3 H183 3.68(3) 3_557 O3 H23 2.46(2) . O3 H25 3.73(3) 1_556 O3 H25 2.69(3) . O3 H26 3.46(5) 1_556 O3 H271 1.99(5) . O3 H272 1.99(5) . O3 H281 3.27(4) . O3 H282 2.59(5) . O3 H291 2.48(5) . O3 H292 3.16(8) . H1 H2 2.35(5) . H1 H61 3.24(5) 1_554 H1 H9 2.94(4) . H1 H141 3.02(5) . H1 H142 2.13(5) . H1 H181 3.53(6) . H1 H181 3.27(6) 1_554 H1 H182 2.43(5) . H1 H183 2.90(6) . H1 H183 3.26(6) 1_554 H1 H291 2.54(6) 3_457 H1 H292 3.40(10) 3_457 H1 H303 2.80(10) 3_457 H2 H61 3.63(6) 1_554 H2 H183 3.47(6) 1_554 H2 H281 2.87(5) 4_646 H2 H292 2.70(10) 4_646 H2 H301 2.73(8) 4_646 H2 H302 3.30(10) 4_647 H2 H303 3.00(10) 3_457 H4 H61 3.34(5) . H4 H62 2.30(4) . H4 H72 3.48(4) . H4 H20 3.53(5) 3_556 H4 H23 3.50(5) 3_557 H4 H25 3.43(5) 3_557 H4 H26 3.57(6) 3_557 H4 H26 3.35(6) 3_556 H4 H272 3.27(6) 3_557 H4 H301 3.58(7) 4_647 H61 H62 1.62(5) . H61 H71 2.35(4) . H61 H72 2.92(5) . H61 H8 2.65(5) . H61 H9 2.49(5) 1_556 H61 H132 2.82(5) 1_556 H61 H142 2.73(6) 1_556 H61 H181 2.23(5) . H61 H183 3.02(5) . H62 H71 2.43(4) . H62 H72 2.40(4) . H62 H9 3.23(5) 1_556 H62 H20 3.20(6) 3_557 H62 H26 3.22(6) 3_557 H71 H72 1.64(5) . H71 H8 2.29(5) . H71 H9 3.59(4) . H71 H9 3.51(4) 1_556 H71 H11 3.04(5) . H71 H11 3.48(5) 1_556 H71 H132 2.59(5) 1_556 H71 H151 2.88(5) . H71 H152 2.71(4) . H71 H191 3.42(5) 3_557 H71 H193 2.77(5) 3_557 H72 H8 2.83(4) . H72 H9 2.58(5) . H72 H11 2.50(4) . H72 H152 2.98(3) . H72 H193 3.44(5) 3_557 H72 H20 3.03(6) 3_556 H8 H9 2.75(4) . H8 H11 2.69(4) . H8 H131 3.21(4) 1_556 H8 H132 2.40(4) 1_556 H8 H141 2.57(5) . H8 H142 3.53(4) 1_556 H8 H151 2.80(4) . H8 H152 3.42(4) . H8 H181 2.33(5) . H8 H182 3.29(5) . H8 H192 2.41(4) . H8 H193 3.03(5) . H9 H11 2.46(3) . H9 H132 2.71(5) . H9 H141 2.88(5) . H9 H142 2.46(5) . H9 H181 3.54(5) . H9 H182 3.62(5) . H11 H131 3.50(5) . H11 H132 2.52(5) . H11 H151 2.70(5) . H11 H152 2.10(4) . H11 H191 2.87(4) 3_556 H11 H193 3.52(4) . H131 H132 1.59(5) . H131 H141 2.38(5) . H131 H142 2.41(4) . H131 H152 2.92(4) 3_456 H131 H181 3.60(5) 1_554 H131 H191 2.50(5) . H131 H192 2.76(6) . H131 H192 3.45(6) 1_554 H131 H193 3.64(5) 1_554 H131 H193 3.53(5) . H131 H22 3.50(5) 3_456 H132 H141 2.97(5) . H132 H142 2.44(4) . H132 H151 3.11(5) 1_554 H132 H181 3.25(5) 1_554 H132 H191 3.60(5) . H132 H192 3.63(6) . H141 H142 1.68(5) . H141 H181 2.82(6) . H141 H182 2.24(5) . H141 H183 3.61(5) . H141 H191 3.15(5) . H141 H192 2.15(5) . H141 H23 2.42(6) 3_457 H142 H181 2.42(6) 1_554 H142 H182 2.92(4) . H142 H183 3.43(5) 1_554 H151 H152 1.64(5) . H151 H191 3.60(5) . H151 H192 3.31(5) . H151 H193 2.23(5) . H151 H22 2.44(5) . H152 H191 3.06(4) 3_556 H152 H191 3.54(4) 3_557 H152 H192 3.41(5) 3_557 H152 H193 3.60(4) . H152 H193 2.95(5) 3_557 H152 H22 2.41(4) . H181 H182 1.64(5) . H181 H183 1.63(6) . H182 H183 1.58(5) . H182 H23 3.07(5) 3_457 H182 H271 3.38(6) 3_457 H182 H291 2.44(7) 3_457 H182 H292 3.10(10) 3_457 H183 H271 3.57(6) 3_457 H183 H291 3.02(8) 3_457 H183 H292 3.00(10) 3_457 H183 H301 3.05(8) 4_647 H191 H192 1.48(5) . H191 H193 1.53(5) . H191 H22 2.96(5) 3_457 H191 H23 3.34(5) 3_457 H192 H193 1.69(6) . H192 H22 2.58(5) 3_457 H192 H23 2.61(5) 3_457 H193 H22 3.33(5) 3_457 H20 H22 3.25(6) 1_554 H20 H23 2.91(6) 1_554 H20 H26 2.26(4) . H22 H23 2.32(5) . H23 H26 2.79(6) 1_556 H25 H26 2.20(5) . H25 H271 2.41(6) . H25 H272 2.45(5) . H25 H281 3.18(6) 2_564 H25 H282 2.64(6) 1_554 H25 H302 3.60(10) 1_554 H271 H272 1.81(7) . H271 H281 2.44(6) . H271 H282 2.93(7) . H271 H282 3.49(7) 1_554 H271 H291 2.76(9) . H271 H292 2.38(8) . H271 H302 2.50(10) 1_554 H271 H303 3.40(10) 1_554 H272 H281 2.41(6) . H272 H281 2.89(6) 2_564 H272 H282 2.83(7) 2_564 H272 H282 2.34(6) . H272 H291 3.51(7) . H272 H292 3.61(7) . H272 H302 3.58(9) 2_564 H281 H282 3.50(6) 2_564 H281 H282 1.67(6) . H281 H291 2.78(6) . H281 H292 2.39(7) . H281 H301 2.55(8) . H281 H302 2.84(9) . H282 H291 2.37(6) . H282 H292 2.91(7) . H282 H301 3.07(9) . H282 H302 2.50(10) . H282 H303 3.60(10) . H291 H292 1.40(10) . H291 H301 2.77(9) . H291 H302 2.60(10) . H291 H303 2.30(10) . H292 H301 2.30(10) . H292 H302 3.60(10) 1_554 H292 H302 2.90(10) . H292 H303 3.00(10) 2_664 H292 H303 2.50(10) . H301 H302 1.40(10) . H301 H303 1.80(10) . H302 H303 1.70(10) . loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_publ_flag C10 C1 C2 C3 .5(7) yes C10 C1 C2 H2 -175(3) ? H1 C1 C2 C3 -177(3) ? H1 C1 C2 H2 7(4) ? C2 C1 C10 C5 -.1(6) yes C2 C1 C10 C9 117.9(5) ? C2 C1 C10 C18 -120.7(5) ? H1 C1 C10 C5 178(2) ? H1 C1 C10 C9 -64(2) ? H1 C1 C10 C18 57(2) ? C1 C2 C3 C4 -.3(7) yes C1 C2 C3 O1 179.5(5) ? H2 C2 C3 C4 176(3) ? H2 C2 C3 O1 -4(3) ? C2 C3 C4 C5 -.4(7) yes C2 C3 C4 H4 -172(2) ? O1 C3 C4 C5 179.7(5) ? O1 C3 C4 H4 8(2) ? C3 C4 C5 C6 -176.6(4) ? C3 C4 C5 C10 .9(7) yes H4 C4 C5 C6 -5(2) ? H4 C4 C5 C10 173(2) ? C4 C5 C6 C7 117.8(5) ? C4 C5 C6 H61 -124(2) ? C4 C5 C6 H62 -4(2) ? C10 C5 C6 C7 -59.9(4) ? C10 C5 C6 H61 59(2) ? C10 C5 C6 H62 178(2) ? C4 C5 C10 C1 -.6(6) yes C4 C5 C10 C9 -119.9(4) ? C4 C5 C10 C18 118.3(5) ? C6 C5 C10 C1 177.0(3) ? C6 C5 C10 C9 57.7(4) ? C6 C5 C10 C18 -64.1(4) ? C5 C6 C7 C8 55.2(4) ? C5 C6 C7 H71 174(2) ? C5 C6 C7 H72 -66(2) ? H61 C6 C7 C8 -64(2) ? H61 C6 C7 H71 55(3) ? H61 C6 C7 H72 175(3) ? H62 C6 C7 C8 176(2) ? H62 C6 C7 H71 -65(3) ? H62 C6 C7 H72 55(3) ? C6 C7 C8 C9 -53.2(4) ? C6 C7 C8 C11 -173.6(3) ? C6 C7 C8 H8 66(2) ? H71 C7 C8 C9 -174(2) ? H71 C7 C8 C11 66(2) ? H71 C7 C8 H8 -54(3) ? H72 C7 C8 C9 68.0(10) ? H72 C7 C8 C11 -53.0(10) ? H72 C7 C8 H8 -173(3) ? C7 C8 C9 C10 52.5(4) ? C7 C8 C9 C14 -178.3(3) ? C7 C8 C9 H9 -58(2) ? C11 C8 C9 C10 175.6(3) ? C11 C8 C9 C14 -55.1(4) ? C11 C8 C9 H9 66(2) ? H8 C8 C9 C10 -69(2) ? H8 C8 C9 C14 60(2) ? H8 C8 C9 H9 -179(3) ? C7 C8 C11 C12 -178.0(3) ? C7 C8 C11 C15 -52.6(4) ? C7 C8 C11 H11 63(2) ? C9 C8 C11 C12 59.1(4) ? C9 C8 C11 C15 -175.4(3) ? C9 C8 C11 H11 -60(2) ? H8 C8 C11 C12 -56(2) ? H8 C8 C11 C15 69(2) ? H8 C8 C11 H11 -175(3) ? C8 C9 C10 C1 -173.3(3) ? C8 C9 C10 C5 -52.7(4) ? C8 C9 C10 C18 68.1(4) ? C14 C9 C10 C1 58.3(4) ? C14 C9 C10 C5 179.0(3) ? C14 C9 C10 C18 -60.2(4) ? H9 C9 C10 C1 -59(2) ? H9 C9 C10 C5 62(2) ? H9 C9 C10 C18 -177(2) ? C8 C9 C14 C13 54.4(4) ? C8 C9 C14 H141 -67.0(10) ? C8 C9 C14 H142 179(2) ? C10 C9 C14 C13 -176.5(3) ? C10 C9 C14 H141 62.0(10) ? C10 C9 C14 H142 -52(2) ? H9 C9 C14 C13 -65(2) ? H9 C9 C14 H141 174(2) ? H9 C9 C14 H142 59(2) ? C1 C10 C18 H181 -173(3) ? C1 C10 C18 H182 -54(2) ? C1 C10 C18 H183 59(3) ? C5 C10 C18 H181 66(3) ? C5 C10 C18 H182 -175(2) ? C5 C10 C18 H183 -62(3) ? C9 C10 C18 H181 -53(3) ? C9 C10 C18 H182 66(2) ? C9 C10 C18 H183 179(3) ? C8 C11 C12 C13 -60.1(4) ? C8 C11 C12 C17 177.7(3) ? C8 C11 C12 C19 65.1(4) ? C15 C11 C12 C13 165.2(3) ? C15 C11 C12 C17 43.0(3) ? C15 C11 C12 C19 -69.6(4) ? H11 C11 C12 C13 59.0(10) ? H11 C11 C12 C17 -63.0(10) ? H11 C11 C12 C19 -175.0(10) ? C8 C11 C15 C16 -165.6(3) ? C8 C11 C15 H151 -51(2) ? C8 C11 C15 H152 80(2) ? C12 C11 C15 C16 -36.1(3) ? C12 C11 C15 H151 78(2) ? C12 C11 C15 H152 -150(2) ? H11 C11 C15 C16 75(2) ? H11 C11 C15 H151 -171(3) ? H11 C11 C15 H152 -40(3) ? C11 C12 C13 C14 54.4(4) ? C11 C12 C13 H131 176(2) ? C11 C12 C13 H132 -67(2) ? C17 C12 C13 C14 166.9(3) ? C17 C12 C13 H131 -71(2) ? C17 C12 C13 H132 46(2) ? C19 C12 C13 C14 -71.4(4) ? C19 C12 C13 H131 51(2) ? C19 C12 C13 H132 167(2) ? C11 C12 C17 C16 -33.7(4) ? C11 C12 C17 O2 143.8(4) ? C13 C12 C17 C16 -151.7(3) ? C13 C12 C17 O2 25.9(6) ? C19 C12 C17 C16 83.7(4) ? C19 C12 C17 O2 -98.7(5) ? C11 C12 C19 H191 174(3) ? C11 C12 C19 H192 -76(2) ? C11 C12 C19 H193 58(2) ? C13 C12 C19 H191 -62(3) ? C13 C12 C19 H192 48(2) ? C13 C12 C19 H193 -177(2) ? C17 C12 C19 H191 65(3) ? C17 C12 C19 H192 175(2) ? C17 C12 C19 H193 -50(2) ? C12 C13 C14 C9 -53.4(5) ? C12 C13 C14 H141 66(2) ? C12 C13 C14 H142 -180(2) ? H131 C13 C14 C9 -175(2) ? H131 C13 C14 H141 -55(3) ? H131 C13 C14 H142 59(3) ? H132 C13 C14 C9 67(2) ? H132 C13 C14 H141 -173(3) ? H132 C13 C14 H142 -59(3) ? C11 C15 C16 C17 14.8(4) ? C11 C15 C16 C20 -167.2(4) ? H151 C15 C16 C17 -101(2) ? H151 C15 C16 C20 77(2) ? H152 C15 C16 C17 130(2) ? H152 C15 C16 C20 -52(2) ? C15 C16 C17 C12 12.1(4) ? C15 C16 C17 O2 -165.4(4) ? C20 C16 C17 C12 -166.2(3) ? C20 C16 C17 O2 16.2(6) ? C15 C16 C20 C21 -2.6(8) ? C15 C16 C20 H20 180(3) ? C17 C16 C20 C21 175.3(4) ? C17 C16 C20 H20 -2(3) ? C16 C20 C21 C22 -12.6(7) yes C16 C20 C21 C26 172.6(5) ? H20 C20 C21 C22 165(3) ? H20 C20 C21 C26 -10(3) ? C20 C21 C22 C23 -177.4(4) ? C20 C21 C22 H22 3(3) ? C26 C21 C22 C23 -2.3(6) ? C26 C21 C22 H22 178(3) ? C20 C21 C26 C25 177.2(5) ? C20 C21 C26 H26 10(4) ? C22 C21 C26 C25 1.9(8) ? C22 C21 C26 H26 -166(4) ? C21 C22 C23 C24 2.2(7) ? C21 C22 C23 H23 177(3) ? H22 C22 C23 C24 -178(3) ? H22 C22 C23 H23 -4(4) ? C22 C23 C24 C25 -1.4(7) ? C22 C23 C24 O3 177.6(4) ? H23 C23 C24 C25 -176(3) ? H23 C23 C24 O3 3(3) ? C23 C24 C25 C26 1.0(7) ? C23 C24 C25 H25 -178(3) ? O3 C24 C25 C26 -178.0(5) ? O3 C24 C25 H25 3(3) ? C23 C24 O3 C27 -170.8(4) ? C25 C24 O3 C27 8.2(7) ? C24 C25 C26 C21 -1.3(9) ? C24 C25 C26 H26 165(4) ? H25 C25 C26 C21 178(3) ? H25 C25 C26 H26 -16(5) ? O3 C27 C28 C29 61.6(8) ? O3 C27 C28 H281 -178(2) ? O3 C27 C28 H282 -61(3) ? H271 C27 C28 C29 -52(3) ? H271 C27 C28 H281 69(4) ? H271 C27 C28 H282 -175(4) ? H272 C27 C28 C29 175(3) ? H272 C27 C28 H281 -64(3) ? H272 C27 C28 H282 52(4) ? C28 C27 O3 C24 173.7(5) ? H271 C27 O3 C24 -70(3) ? H272 C27 O3 C24 57(2) ? C27 C28 C29 C30 175.1(8) ? C27 C28 C29 H291 -51(6) ? C27 C28 C29 H292 55(6) ? H281 C28 C29 C30 54(2) ? H281 C28 C29 H291 -172(6) ? H281 C28 C29 H292 -66(6) ? H282 C28 C29 C30 -62(3) ? H282 C28 C29 H291 72(6) ? H282 C28 C29 H292 178(7) ? C28 C29 C30 H301 -56(5) ? C28 C29 C30 H302 39(6) ? C28 C29 C30 H303 150(6) ? H291 C29 C30 H301 173(6) ? H291 C29 C30 H302 -93(7) ? H291 C29 C30 H303 18(7) ? H292 C29 C30 H301 67(7) ? H292 C29 C30 H302 161(8) ? H292 C29 C30 H303 -88(8) ?