#------------------------------------------------------------------------------ #$Date: 2013-08-29 18:37:19 +0300 (Thu, 29 Aug 2013) $ #$Revision: 88064 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/01/24/2012468.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_2012468 loop_ _publ_author_name 'Lazar, Du\D-Secoestrone derivatives. V. 3-Methoxy-17-oxo-17-phenyl-16,17-secoestra-1,3,5(10)-triene-16-nitrile and 17-hydroxy-3-methoxy-17-phenyl-16,17-secoestra-1,3,5(10)-triene-16-nitrile ; _journal_issue 2 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first o63 _journal_page_last o65 _journal_volume 58 _journal_year 2002 _chemical_formula_moiety 'C25 H27 N O2' _chemical_formula_sum 'C25 H27 N O2' _chemical_formula_weight 373.48 _chemical_name_systematic ; 3-methoxy-17-oxo-17-phenyl-16,17-secoestra-1,3,5(10)-triene-16-carbonitrile ; _space_group_IT_number 4 _symmetry_cell_setting monoclinic _symmetry_space_group_name_Hall 'P 2yb' _symmetry_space_group_name_H-M 'P 1 21 1' _atom_sites_solution_hydrogens geom _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _audit_creation_method SHELXL97 _cell_angle_alpha 90 _cell_angle_beta 102.47(2) _cell_angle_gamma 90 _cell_formula_units_Z 2 _cell_length_a 8.1540(10) _cell_length_b 8.602(3) _cell_length_c 15.005(4) _cell_measurement_reflns_used 25 _cell_measurement_temperature 293(2) _cell_measurement_theta_max 20 _cell_measurement_theta_min 10 _cell_volume 1027.6(5) _computing_cell_refinement 'CAD-4 Software' _computing_data_collection 'CAD-4 Software (Enraf-Nonius, 1989)' _computing_data_reduction 'CAD-4 Software' _computing_molecular_graphics 'ORTEPII (Johnson, 1976)' _computing_publication_material 'CSU (Vickovi\'c, 1988)' _computing_structure_refinement 'SHELXL97 (Sheldrick, 1997)' _computing_structure_solution 'SHELXS86 (Sheldrick, 1990)' _diffrn_ambient_temperature 293(2) _diffrn_measured_fraction_theta_full .985 _diffrn_measured_fraction_theta_max .985 _diffrn_measurement_device 'Enraf-Nonius CAD-4' _diffrn_measurement_method \w/\q _diffrn_radiation_monochromator graphite _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_type CuK\a _diffrn_radiation_wavelength 1.54178 _diffrn_reflns_av_R_equivalents .000 _diffrn_reflns_av_sigmaI/netI .035 _diffrn_reflns_limit_h_max 8 _diffrn_reflns_limit_h_min -9 _diffrn_reflns_limit_k_max 9 _diffrn_reflns_limit_k_min 0 _diffrn_reflns_limit_l_max 16 _diffrn_reflns_limit_l_min 0 _diffrn_reflns_number 1616 _diffrn_reflns_theta_full 59.93 _diffrn_reflns_theta_max 59.93 _diffrn_reflns_theta_min 3.02 _diffrn_standards_decay_% 0 _diffrn_standards_interval_time 180 _diffrn_standards_number 3 _exptl_absorpt_coefficient_mu .593 _exptl_absorpt_correction_type none _exptl_crystal_colour colourless _exptl_crystal_density_diffrn 1.207 _exptl_crystal_density_meas 'not measured' _exptl_crystal_density_method 'not measured' _exptl_crystal_description prism _exptl_crystal_F_000 400 _exptl_crystal_size_max .45 _exptl_crystal_size_mid .08 _exptl_crystal_size_min .03 _refine_diff_density_max .11 _refine_diff_density_min -.14 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.184 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 251 _refine_ls_number_reflns 1616 _refine_ls_number_restraints 9 _refine_ls_restrained_S_all 1.181 _refine_ls_R_factor_all .107 _refine_ls_R_factor_gt .061 _refine_ls_shift/su_max .007 _refine_ls_shift/su_mean .000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'calc w = 1/[\s^2^(Fo^2^)+(0.0443P)^2^+0.3945P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt .133 _refine_ls_wR_factor_ref .150 _reflns_number_gt 978 _reflns_number_total 1616 _reflns_threshold_expression I>2\s(I) _[local]_cod_data_source_file av1086.cif _[local]_cod_data_source_block I _[local]_cod_cif_authors_sg_H-M 'P 21' _cod_database_code 2012468 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y+1/2, -z' loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_thermal_displace_type _atom_site_calc_flag _atom_site_refinement_flags _atom_site_occupancy _atom_site_disorder_assembly _atom_site_disorder_group _atom_site_type_symbol O1 .0235(7) .6513(7) .6124(3) .0923(15) Uani d . 1 . . O O2 .8038(9) .6621(10) .1508(5) .133(2) Uani d . 1 A . O N .4593(11) .9987(10) .0726(5) .127(3) Uani d . 1 . . N C1 .3824(9) .5628(8) .5183(4) .079(2) Uani d . 1 . . C H1 .4818 .5072 .5362 .094 Uiso calc R 1 . . H C2 .2731(10) .5700(8) .5752(5) .079(2) Uani d . 1 . . C H2 .2987 .5198 .6314 .095 Uiso calc R 1 . . H C3 .1244(10) .6515(9) .5498(5) .080(2) Uani d . 1 . . C C4 .0880(9) .7269(8) .4671(5) .078(2) Uani d . 1 . . C H4 -.0116 .7828 .4503 .094 Uiso calc R 1 . . H C5 .1982(10) .7206(8) .4083(4) .0708(18) Uani d . 1 . . C C6 .1493(9) .8020(9) .3185(4) .090(2) Uani d . 1 . . C H61 .1059 .9042 .3282 .117 Uiso calc R 1 . . H H62 .0597 .7441 .2794 .117 Uiso calc R 1 . . H C7 .2962(9) .8206(8) .2692(4) .081(2) Uani d . 1 . . C H71 .2531 .8514 .2063 .105 Uiso calc R 1 . . H H72 .3721 .9011 .2988 .105 Uiso calc R 1 . . H C8 .3902(9) .6680(8) .2719(4) .0732(18) Uani d . 1 . . C H8 .3074 .5865 .2497 .088 Uiso calc R 1 . . H C9 .4739(8) .6290(8) .3710(4) .0712(18) Uani d . 1 . . C H9 .5583 .7098 .3918 .085 Uiso calc R 1 . . H C10 .3479(9) .6381(8) .4327(4) .0708(18) Uani d . 1 . . C C11 .5671(10) .4761(9) .3765(5) .091(2) Uani d . 1 . . C H111 .4874 .3925 .3573 .118 Uiso calc R 1 . . H H112 .6238 .4566 .4393 .118 Uiso calc R 1 . . H C12 .6958(10) .4777(11) .3162(4) .102(3) Uani d . 1 . . C H121 .7519 .3777 .3205 .133 Uiso calc R 1 . . H H122 .7800 .5563 .3385 .133 Uiso calc R 1 . . H C13 .6137(10) .5118(9) .2143(5) .084(2) Uani d . 1 A . C C14 .5191(8) .6671(8) .2107(4) .0711(18) Uani d . 1 . . C H14 .6026 .7474 .2341 .085 Uiso calc R 1 . . H C15 .4382(10) .7101(8) .1105(4) .082(2) Uani d . 1 . . C H151 .4916 .6490 .0704 .106 Uiso calc R 1 . . H H152 .3205 .6814 .0983 .106 Uiso calc R 1 . . H C16 .4507(11) .8713(10) .0888(5) .087(2) Uani d . 1 . . C C17 .7606(12) .5317(13) .1674(5) .107(3) Uani d D 1 . . C C18 .4992(12) .3829(9) .1703(6) .114(3) Uani d . 1 . . C H181 .5173 .3634 .1102 .172 Uiso calc R 1 A . H H182 .3845 .4128 .1663 .172 Uiso calc R 1 . . H H183 .5230 .2903 .2065 .172 Uiso calc R 1 . . H C19 -.1237(11) .7452(12) .5936(6) .118(3) Uani d . 1 . . C H191 -.1791 .7390 .6439 .177 Uiso calc R 1 . . H H192 -.1981 .7087 .5391 .177 Uiso calc R 1 . . H H193 -.0933 .8511 .5853 .177 Uiso calc R 1 . . H C20A .889(5) .431(6) .139(3) .106(6) Uani d PGD .287(6) A -1 C C21A .995(7) .478(6) .083(4) .137(7) Uani d PGD .287(6) A -1 C H21A .9895 .5790 .0608 .164 Uiso calc PR .287(6) A -1 H C22A 1.110(7) .374(7) .061(4) .168(10) Uani d PGD .287(6) A -1 C H22A 1.1816 .4051 .0235 .202 Uiso calc PR .287(6) A -1 H C23A 1.119(6) .222(7) .094(5) .170(12) Uani d PGD .287(6) A -1 C H23A 1.1958 .1528 .0792 .204 Uiso calc PR .287(6) A -1 H C24A 1.012(9) .175(7) .150(6) .186(14) Uani d PGD .287(6) A -1 C H24A 1.0179 .0743 .1723 .223 Uiso calc PR .287(6) A -1 H C25A .897(8) .280(7) .172(4) .161(9) Uani d PGD .287(6) A -1 C H25A .8258 .2482 .2096 .194 Uiso calc PR .287(6) A -1 H C20B .8545(16) .387(2) .1475(9) .106(6) Uani d PGD .71 A -2 C C21B .969(2) .419(2) .0936(14) .137(7) Uani d PGD .71 A -2 C H21B .9807 .5207 .0740 .164 Uiso calc PR .713(6) A -2 H C22B 1.066(2) .301(3) .0688(15) .168(10) Uani d PGD .71 A -2 C H22B 1.1425 .3227 .0327 .202 Uiso calc PR .713(6) A -2 H C23B 1.048(2) .150(2) .0980(16) .170(12) Uani d PGD .71 A -2 C H23B 1.1134 .0702 .0814 .204 Uiso calc PR .713(6) A -2 H C24B .934(3) .117(2) .1519(19) .186(14) Uani d PGD .71 A -2 C H24B .9223 .0158 .1714 .223 Uiso calc PR .713(6) A -2 H C25B .837(3) .236(2) .1767(16) .161(9) Uani d PGD .71 A -2 C H25B .7604 .2138 .2128 .194 Uiso calc PR .713(6) A -2 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 O1 .112(4) .089(3) .087(3) .002(4) .048(3) .005(3) O2 .138(5) .149(6) .129(5) .005(5) .066(4) .021(5) N .195(8) .097(6) .099(5) .020(6) .052(5) .025(5) C1 .099(6) .070(4) .073(5) .005(4) .030(4) .004(4) C2 .106(6) .063(4) .072(4) .007(5) .028(4) .008(4) C3 .111(6) .062(4) .073(5) -.007(5) .036(5) -.008(4) C4 .094(5) .064(4) .078(5) .013(4) .025(4) .003(4) C5 .091(5) .060(4) .061(4) .013(4) .015(4) .002(3) C6 .109(6) .085(5) .079(5) .033(5) .030(4) .012(4) C7 .115(6) .063(4) .066(4) .030(4) .025(4) .012(3) C8 .100(5) .062(4) .060(4) .006(4) .020(4) .000(3) C9 .089(5) .059(4) .069(4) .011(4) .024(4) .006(3) C10 .098(5) .054(4) .061(4) -.006(4) .018(4) -.003(3) C11 .118(6) .080(5) .082(5) .034(5) .039(4) .016(4) C12 .123(7) .114(7) .082(5) .038(6) .050(5) .019(5) C13 .115(6) .063(5) .084(5) .009(5) .042(5) .000(4) C14 .094(5) .062(4) .058(4) .006(4) .019(4) -.001(4) C15 .124(6) .068(5) .058(4) .010(4) .029(4) -.002(3) C16 .130(7) .075(6) .061(4) .018(5) .032(4) .005(4) C17 .121(8) .121(8) .084(6) .030(7) .033(5) .011(6) C18 .171(9) .068(5) .119(6) .004(6) .065(6) -.010(5) C19 .115(7) .130(8) .124(7) .006(7) .060(6) .004(6) C20A .106(9) .155(16) .061(5) .045(9) .031(6) .024(8) C21A .085(9) .22(2) .111(9) .010(12) .041(7) -.020(13) C22A .079(14) .27(3) .166(11) .017(16) .053(10) -.037(18) C23A .15(2) .24(3) .113(9) .10(2) .019(13) -.009(17) C24A .23(3) .22(2) .115(9) .14(2) .054(18) .023(16) C25A .23(2) .162(18) .113(8) .127(16) .086(12) .048(10) C20B .106(9) .155(16) .061(5) .045(9) .031(6) .024(8) C21B .085(9) .22(2) .111(9) .010(12) .041(7) -.020(13) C22B .079(14) .27(3) .166(11) .017(16) .053(10) -.037(18) C23B .15(2) .24(3) .113(9) .10(2) .019(13) -.009(17) C24B .23(3) .22(2) .115(9) .14(2) .054(18) .023(16) C25B .23(2) .162(18) .113(8) .127(16) .086(12) .048(10) 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 O1 O2 . 10.3680(10) yes O1 C3 . 1.375(8) no O1 C19 . 1.424(9) no O2 C17 . 1.218(11) no N C16 . 1.128(9) no C1 C2 . 1.363(9) no C1 C10 . 1.410(9) no C1 H1 . .9300 no C2 C3 . 1.380(9) no C2 H2 . .9300 no C3 C4 . 1.375(9) no C4 C5 . 1.390(8) no C4 H4 . .9300 no C5 C10 . 1.391(8) no C5 C6 . 1.495(9) no C6 C7 . 1.546(9) no C6 H61 . .9700 no C6 H62 . .9700 no C7 C8 . 1.516(9) no C7 H71 . .9700 no C7 H72 . .9700 no C8 C9 . 1.534(8) no C8 C14 . 1.537(8) no C8 H8 . .9800 no C9 C11 . 1.512(9) no C9 C10 . 1.527(9) no C9 H9 . .9800 no C11 C12 . 1.527(8) no C11 H111 . .9700 no C11 H112 . .9700 no C12 C13 . 1.560(10) no C12 H121 . .9700 no C12 H122 . .9700 no C13 C18 . 1.506(11) no C13 C17 . 1.524(11) no C13 C14 . 1.538(9) no C14 C15 . 1.550(8) no C14 H14 . .9800 no C15 C16 . 1.433(11) no C15 H151 . .9700 no C15 H152 . .9700 no C17 C20A . 1.49(5) no C17 C20B . 1.53(2) no C18 H181 . .9600 no C18 H182 . .9600 no C18 H183 . .9600 no C19 H191 . .9600 no C19 H192 . .9600 no C19 H193 . .9600 no C20A C21A . 1.3900 no C20A C25A . 1.3900 no C21A C22A . 1.3900 no C21A H21A . .9300 no C22A C23A . 1.3900 no C22A H22A . .9300 no C23A C24A . 1.3900 no C23A H23A . .9300 no C24A C25A . 1.3900 no C24A H24A . .9300 no C25A H25A . .9300 no C20B C21B . 1.3900 no C20B C25B . 1.3900 no C21B C22B . 1.3900 no C21B H21B . .9300 no C22B C23B . 1.3900 no C22B H22B . .9300 no C23B C24B . 1.3900 no C23B H23B . .9300 no C24B C25B . 1.3900 no C24B H24B . .9300 no C25B H25B . .9300 no loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C .0181 .0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N .0311 .0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O .0492 .0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H .0000 .0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 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 C3 O1 C19 117.9(6) no C2 C1 C10 121.4(7) no C2 C1 H1 119.3 no C10 C1 H1 119.3 no C1 C2 C3 120.3(7) no C1 C2 H2 119.9 no C3 C2 H2 119.9 no O1 C3 C4 124.9(8) no O1 C3 C2 115.5(7) no C4 C3 C2 119.6(7) no C3 C4 C5 120.7(7) no C3 C4 H4 119.6 no C5 C4 H4 119.6 no C10 C5 C4 120.2(6) no C10 C5 C6 121.7(6) no C4 C5 C6 118.1(7) no C5 C6 C7 113.3(6) no C5 C6 H61 108.9 no C7 C6 H61 108.9 no C5 C6 H62 108.9 no C7 C6 H62 108.9 no H61 C6 H62 107.7 no C8 C7 C6 109.7(6) no C8 C7 H71 109.7 no C6 C7 H71 109.7 no C8 C7 H72 109.7 no C6 C7 H72 109.7 no H71 C7 H72 108.2 no C7 C8 C9 109.4(5) no C7 C8 C14 113.3(6) no C9 C8 C14 111.0(5) no C7 C8 H8 107.6 no C9 C8 H8 107.6 no C14 C8 H8 107.6 no C11 C9 C10 114.0(6) no C11 C9 C8 110.9(5) no C10 C9 C8 111.1(5) no C11 C9 H9 106.8 no C10 C9 H9 106.8 no C8 C9 H9 106.8 no C5 C10 C1 117.7(6) no C5 C10 C9 122.2(6) no C1 C10 C9 120.1(7) no C9 C11 C12 111.2(6) no C9 C11 H111 109.4 no C12 C11 H111 109.4 no C9 C11 H112 109.4 no C12 C11 H112 109.4 no H111 C11 H112 108.0 no C11 C12 C13 112.2(6) no C11 C12 H121 109.2 no C13 C12 H121 109.2 no C11 C12 H122 109.2 no C13 C12 H122 109.2 no H121 C12 H122 107.9 no C18 C13 C17 110.8(7) no C18 C13 C14 111.5(6) no C17 C13 C14 109.0(7) no C18 C13 C12 112.6(7) no C17 C13 C12 105.0(6) no C14 C13 C12 107.7(6) no C13 C14 C8 112.7(5) no C13 C14 C15 110.2(5) no C8 C14 C15 112.1(6) no C13 C14 H14 107.2 no C8 C14 H14 107.2 no C15 C14 H14 107.2 no C16 C15 C14 114.6(6) no C16 C15 H151 108.6 no C14 C15 H151 108.6 no C16 C15 H152 108.6 no C14 C15 H152 108.6 no H151 C15 H152 107.6 no N C16 C15 179.0(9) no O2 C17 C20A 103(2) no O2 C17 C13 119.3(9) no C20A C17 C13 137(2) yes O2 C17 C20B 122.2(10) no C20A C17 C20B 19(2) no C13 C17 C20B 118.4(10) yes C13 C18 H181 109.5 no C13 C18 H182 109.5 no H181 C18 H182 109.5 no C13 C18 H183 109.5 no H181 C18 H183 109.5 no H182 C18 H183 109.5 no O1 C19 H191 109.5 no O1 C19 H192 109.5 no H191 C19 H192 109.5 no O1 C19 H193 109.5 no H191 C19 H193 109.5 no H192 C19 H193 109.5 no C21A C20A C25A 120.0 no C21A C20A C17 125(3) no C25A C20A C17 115(3) no C20A C21A C22A 120.0 no C20A C21A H21A 120.0 no C22A C21A H21A 120.0 no C21A C22A C23A 120.0 no C21A C22A H22A 120.0 no C23A C22A H22A 120.0 no C24A C23A C22A 120.0 no C24A C23A H23A 120.0 no C22A C23A H23A 120.0 no C23A C24A C25A 120.0 no C23A C24A H24A 120.0 no C25A C24A H24A 120.0 no C24A C25A C20A 120.0 no C24A C25A H25A 120.0 no C20A C25A H25A 120.0 no C21B C20B C25B 120.0 no C21B C20B C17 112.2(10) no C25B C20B C17 127.8(10) no C22B C21B C20B 120.0 no C22B C21B H21B 120.0 no C20B C21B H21B 120.0 no C21B C22B C23B 120.0 no C21B C22B H22B 120.0 no C23B C22B H22B 120.0 no C22B C23B C24B 120.0 no C22B C23B H23B 120.0 no C24B C23B H23B 120.0 no C25B C24B C23B 120.0 no C25B C24B H24B 120.0 no C23B C24B H24B 120.0 no C24B C25B C20B 120.0 no C24B C25B H25B 120.0 no C20B C25B H25B 120.0 no 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 .3(11) no C19 O1 C3 C4 -4.9(10) no C19 O1 C3 C2 174.3(7) no C1 C2 C3 O1 -179.9(7) no C1 C2 C3 C4 -.7(11) no O1 C3 C4 C5 179.9(7) no C2 C3 C4 C5 .7(10) no C3 C4 C5 C10 -.3(10) no C3 C4 C5 C6 178.6(6) no C10 C5 C6 C7 -14.7(10) no C4 C5 C6 C7 166.3(6) no C5 C6 C7 C8 46.2(8) no C6 C7 C8 C9 -65.4(7) no C6 C7 C8 C14 170.1(5) no C7 C8 C9 C11 179.2(6) no C14 C8 C9 C11 -55.1(7) no C7 C8 C9 C10 51.3(8) no C14 C8 C9 C10 177.1(6) no C4 C5 C10 C1 -.1(9) no C6 C5 C10 C1 -179.0(7) no C4 C5 C10 C9 -179.3(7) no C6 C5 C10 C9 1.8(10) no C2 C1 C10 C5 .1(10) no C2 C1 C10 C9 179.4(7) no C11 C9 C10 C5 -146.3(7) no C8 C9 C10 C5 -20.1(9) no C11 C9 C10 C1 34.5(9) no C8 C9 C10 C1 160.7(6) no C10 C9 C11 C12 -177.6(6) no C8 C9 C11 C12 56.1(8) no C9 C11 C12 C13 -57.9(9) no C11 C12 C13 C18 -67.1(9) no C11 C12 C13 C17 172.2(7) no C11 C12 C13 C14 56.2(9) no C18 C13 C14 C8 68.5(8) no C17 C13 C14 C8 -168.9(6) no C12 C13 C14 C8 -55.5(8) no C18 C13 C14 C15 -57.6(8) no C17 C13 C14 C15 65.0(8) no C12 C13 C14 C15 178.5(6) no C7 C8 C14 C13 179.9(6) no C9 C8 C14 C13 56.4(8) no C7 C8 C14 C15 -55.1(8) no C9 C8 C14 C15 -178.6(6) no C13 C14 C15 C16 -139.1(7) no C8 C14 C15 C16 94.5(8) no C14 C15 C16 N -6E1(7) no C18 C13 C17 O2 136.8(9) no C14 C13 C17 O2 13.8(11) no C12 C13 C17 O2 -101.3(10) no C18 C13 C17 C20A -49.6(19) no C14 C13 C17 C20A -172.6(16) no C12 C13 C17 C20A 72.3(18) no C18 C13 C17 C20B -46.4(10) no C14 C13 C17 C20B -169.4(7) no C12 C13 C17 C20B 75.5(9) no O2 C17 C20A C21A -16(3) no C13 C17 C20A C21A 169(3) no C20B C17 C20A C21A 161(6) no O2 C17 C20A C25A 164(3) no C13 C17 C20A C25A -11(3) yes C20B C17 C20A C25A -19(6) no C25A C20A C21A C22A .0 no C17 C20A C21A C22A -180.0(9) no C20A C21A C22A C23A .0 no C21A C22A C23A C24A .0 no C22A C23A C24A C25A .0 no C23A C24A C25A C20A .0 no C21A C20A C25A C24A .0 no C17 C20A C25A C24A 180.0(8) no O2 C17 C20B C21B -11.8(15) no C20A C17 C20B C21B -15(4) no C13 C17 C20B C21B 171.5(10) no O2 C17 C20B C25B 168.1(14) no C20A C17 C20B C25B 165(5) no C13 C17 C20B C25B -8.6(13) yes C25B C20B C21B C22B .0 no C17 C20B C21B C22B 179.9(6) no C20B C21B C22B C23B .0 no C21B C22B C23B C24B .0 no C22B C23B C24B C25B .0 no C23B C24B C25B C20B .0 no C21B C20B C25B C24B .0 no C17 C20B C25B C24B -179.9(7) no _cod_database_fobs_code 2012468