#------------------------------------------------------------------------------ #$Date: 2013-12-28 15:58:47 +0200 (Sat, 28 Dec 2013) $ #$Revision: 91933 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/00/36/2003649.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_2003649 loop_ _publ_author_name 'Chabinyc, M. L.' 'Fratini, A. V.' 'Socci, E. P.' 'Farmer, B. L.' 'Bunning, T. J.' 'Adams, W. W.' _publ_section_title ; Cholesteryl 4-(8-Octenyloxy)benzoate ; _journal_issue 7 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first 1444 _journal_page_last 1447 _journal_volume 51 _journal_year 1995 _chemical_compound_source 'synthesized by authors' _chemical_formula_structural 'C42 H64 O3' _chemical_formula_sum 'C42 H64 O3' _chemical_formula_weight 616.93 _chemical_melting_point 396.15 _chemical_name_common ' cholesteryl-4-octeneoxybenzoate' _chemical_name_systematic ' cholesteryl-4-octeneoxybenzoate' _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' _cell_angle_alpha 90.00000 _cell_angle_beta 105.25(1) _cell_angle_gamma 90.00000 _cell_formula_units_Z 2 _cell_length_a 15.134(2) _cell_length_b 7.403(2) _cell_length_c 17.270(2) _cell_measurement_reflns_used 25 _cell_measurement_temperature 293 _cell_measurement_theta_max 13.88 _cell_measurement_theta_min 9.33 _cell_volume 1866.7(6) _computing_cell_refinement 'CAD-4 Software' _computing_data_collection 'CAD-4 Software (Enraf-Nonius, 1989)' _computing_data_reduction 'Xtal3.2 (Hall, Flack & Stewart, 1992)' _computing_molecular_graphics 'ORTEPII (Johnson, 1976)' _computing_publication_material 'Xtal3.2 BONDLA CIFIO' _computing_structure_refinement 'Xtal3.2 CRYLSQ' _computing_structure_solution 'SIR88 (Burla et al., 1989)' _diffrn_ambient_temperature 293 _diffrn_measurement_device Enraf_Nonius_CAD4 _diffrn_measurement_method \w/2\q _diffrn_radiation_monochromator graphite _diffrn_radiation_source 'fine focus AEG Mo tube' _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents .058 _diffrn_reflns_av_sigmaI/netI .137 _diffrn_reflns_limit_h_max 20 _diffrn_reflns_limit_h_min -21 _diffrn_reflns_limit_k_max 10 _diffrn_reflns_limit_k_min -10 _diffrn_reflns_limit_l_max 24 _diffrn_reflns_limit_l_min 0 _diffrn_reflns_number 8455 _diffrn_reflns_reduction_process perpendicular_monochr_Lp _diffrn_reflns_theta_max 29.97 _diffrn_reflns_theta_min 2.08 _diffrn_standards_decay_% 0.0 _diffrn_standards_interval_count 120 _diffrn_standards_number 3 _exptl_absorpt_coefficient_mu 0.07 _exptl_absorpt_correction_T_max 0.9855 _exptl_absorpt_correction_T_min 0.9758 _exptl_absorpt_correction_type integration _exptl_absorpt_process_details 'Busing and Levy Gaussian Integration' _exptl_crystal_colour colorless _exptl_crystal_density_diffrn 1.098 _exptl_crystal_description parallelepiped _exptl_crystal_F_000 679.92 _exptl_crystal_size_max 0.45 _exptl_crystal_size_mid 0.36 _exptl_crystal_size_min 0.30 _refine_diff_density_max .721 _refine_diff_density_min -.516 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_all 1.492 _refine_ls_goodness_of_fit_obs 1.549 _refine_ls_hydrogen_treatment refxyz _refine_ls_matrix_type full _refine_ls_number_constraints 0 _refine_ls_number_parameters 597 _refine_ls_number_reflns 2545 _refine_ls_number_restraints 0 _refine_ls_R_factor_all .163 _refine_ls_R_factor_obs .059 _refine_ls_shift/esd_max .1 _refine_ls_shift/esd_mean .006 _refine_ls_structure_factor_coef F _refine_ls_weighting_scheme '1/[\s^2^(F) + 0.00025F^2^]' _refine_ls_wR_factor_all .079 _refine_ls_wR_factor_obs .050 _reflns_limit_h_max 21 _reflns_limit_h_min 0 _reflns_limit_k_max 10 _reflns_limit_k_min 0 _reflns_limit_l_max 23 _reflns_limit_l_min -24 _reflns_number_observed 2545 _reflns_number_total 5822 _reflns_observed_criterion >2.0\s(I) _[local]_cod_data_source_file cr1163.cif _[local]_cod_data_source_block c4ob _[local]_cod_cif_authors_sg_H-M 'P 21' _[local]_cod_cif_authors_sg_Hall 'P 2y1' _cod_depositor_comments ; The following automatic conversions were performed: '_chemical_melting_point' value '123_C' was changed to '396.15' - it was converted from degrees Celsius(C) to Kelvins(K). Automatic conversion script Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana ; _cod_database_code 2003649 loop_ _symmetry_equiv_pos_as_xyz +x,+y,+z -x,1/2+y,-z loop_ _atom_type_symbol _atom_type_description _atom_type_scat_source _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag C ? 'International Tables Vol IV Tables 2.2B and 2.3.1' .002 .002 H ? 'International Tables Vol IV Tables 2.2B and 2.3.1' 0 0 O ? 'International Tables Vol IV Tables 2.2B and 2.3.1' .008 .006 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 O3 .0612(2) .2589(8) .6159(2) .052(2) Uani O28 .0086(2) .303(1) .4834(2) .077(2) Uani O32 .4403(2) .3283(9) .5345(2) .061(2) Uani C1 -.1693(4) .383(1) .6460(4) .058(3) Uani C2 -.0775(4) .412(1) .6266(4) .063(4) Uani C3 -.0313(3) .234(1) .6233(3) .050(3) Uani C4 -.0209(3) .126(1) .7001(3) .054(3) Uani C5 -.1107(3) .108(1) .7235(3) .046(3) Uani C6 -.1377(4) -.051(1) .7423(3) .050(3) Uani C7 -.2222(4) -.082(1) .7701(3) .050(3) Uani C8 -.2632(3) .092(1) .7931(3) .044(3) Uani C9 -.2608(3) .2414(9) .7324(3) .039(2) Uani C10 -.1627(3) .283(1) .7249(3) .044(3) Uani C11 -.3120(4) .411(1) .7473(4) .062(3) Uani C12 -.4092(4) .374(1) .7596(4) .054(3) Uani C13 -.4043(3) .232(1) .8263(3) .045(3) Uani C14 -.3597(3) .065(1) .7998(3) .043(3) Uani C15 -.3784(4) -.083(1) .8543(4) .058(3) Uani C16 -.4728(4) -.038(1) .8661(4) .059(3) Uani C17 -.4966(3) .154(1) .8321(3) .046(3) Uani C18 -.3491(4) .304(1) .9070(3) .065(3) Uani C19 -.1089(4) .399(1) .7968(4) .066(4) Uani C20 -.5537(3) .260(1) .8794(3) .052(3) Uani C21 -.5721(5) .455(1) .8525(5) .079(4) Uani C22 -.6460(4) .164(1) .8721(4) .057(3) Uani C23 -.6970(4) .223(1) .9315(4) .062(3) Uani C24 -.7856(4) .124(1) .9241(4) .067(4) Uani C25 -.8363(4) .172(1) .9865(4) .085(5) Uani C26 -.8664(5) .367(2) .9846(5) .102(6) Uani C27 -.9183(6) .046(2) .9779(6) .122(7) Uani C28 .0723(3) .287(1) .5424(3) .053(3) Uani C29 .1695(3) .305(1) .5417(3) .045(3) Uani C30 .2418(3) .296(1) .6109(3) .050(3) Uani C31 .3304(3) .306(1) .6066(3) .049(3) Uani C32 .3503(3) .322(1) .5334(3) .052(3) Uani C33 .2790(3) .333(1) .4641(3) .053(3) Uani C34 .1898(3) .324(1) .4695(3) .050(3) Uani C35 .4648(3) .330(1) .4597(3) .057(3) Uani C36 .5658(4) .326(1) .4739(3) .058(3) Uani C37 .5942(4) .318(1) .3969(3) .059(3) Uani C38 .6957(3) .307(1) .4059(3) .054(3) Uani C39 .7192(3) .296(1) .3263(3) .061(3) Uani C40 .8188(4) .274(1) .3297(4) .072(4) Uani C41 .8379(5) .261(2) .2517(5) .103(6) Uani C42 .8585(8) .138(2) .2127(7) .160(9) Uani H1a -.207(3) .288(8) .606(3) .05700 Uiso H1b -.193(3) .493(7) .655(3) .05700 Uiso H2a -.037(3) .495(7) .669(3) .05900 Uiso H2b -.080(3) .482(7) .581(3) .05900 Uiso H3 -.064(3) .149(7) .578(3) .04600 Uiso H4a .030(3) .213(7) .744(2) .05300 Uiso H4b -.000(3) -.017(7) .696(2) .05300 Uiso H6 -.106(3) -.159(7) .741(2) .04600 Uiso H7a -.212(3) -.163(7) .812(3) .05000 Uiso H7b -.276(3) -.142(7) .733(3) .05000 Uiso H8 -.220(3) .121(6) .844(2) .04100 Uiso H9 -.305(2) .190(5) .670(2) .03700 Uiso H11a -.314(3) .502(7) .707(3) .05800 Uiso H11b -.273(3) .474(7) .802(3) .05800 Uiso H12a -.448(3) .301(7) .707(2) .05100 Uiso H12b -.431(3) .496(7) .775(3) .05100 Uiso H14 -.400(3) .035(6) .744(3) .04300 Uiso H15a -.336(3) -.075(7) .899(3) .05500 Uiso H15b -.380(3) -.188(7) .828(3) .05500 Uiso H16a -.470(3) -.053(7) .920(3) .05600 Uiso H16b -.521(3) -.117(7) .846(3) .05600 Uiso H17 -.537(3) .133(7) .784(3) .04400 Uiso H18a -.343(3) .202(7) .946(3) .06000 Uiso H18b -.283(3) .305(7) .911(2) .06000 Uiso H18c -.375(3) .402(7) .927(3) .06000 Uiso H19a -.119(3) .344(8) .845(3) .06400 Uiso H19b -.047(3) .390(7) .799(3) .06400 Uiso H19c -.131(3) .525(8) .790(3) .06400 Uiso H20 -.521(3) .271(7) .938(2) .04900 Uiso H21a -.608(3) .431(8) .788(3) .07800 Uiso H21b -.620(4) .509(8) .873(3) .07800 Uiso H21c -.521(4) .503(9) .857(3) .07800 Uiso H22a -.626(3) .014(7) .890(2) .05400 Uiso H22b -.684(3) .176(7) .821(3) .05400 Uiso H23a -.707(3) .355(8) .932(3) .06100 Uiso H23b -.657(3) .196(7) .987(3) .06100 Uiso H24a -.825(3) .180(7) .872(3) .06300 Uiso H24b -.770(4) -.012(8) .923(3) .06300 Uiso H25 -.795(4) .135(9) 1.040(3) .08100 Uiso H26a -.919(4) .30(1) .932(3) .10100 Uiso H26b -.817(4) .44(1) .988(4) .10100 Uiso H26c -.908(4) .38(1) 1.018(3) .10100 Uiso H27a -.960(4) .05(1) 1.017(4) .12700 Uiso H27b -.903(5) -.10(1) .975(4) .12700 Uiso H27c -.961(4) .05(1) .911(4) .12700 Uiso H30 .225(3) .275(7) .657(2) .04700 Uiso H31 .385(3) .298(6) .652(2) .04600 Uiso H33 .290(3) .333(7) .411(3) .05200 Uiso H34 .137(3) .334(7) .422(2) .04800 Uiso H35a .441(3) .454(7) .430(3) .05300 Uiso H35b .435(3) .226(8) .428(3) .05300 Uiso H36a .584(4) .231(8) .499(3) .05700 Uiso H36b .596(3) .428(8) .509(3) .05700 Uiso H37a .572(3) .428(7) .364(3) .05600 Uiso H37b .568(3) .218(7) .370(3) .05600 Uiso H38a .731(3) .202(7) .445(3) .05100 Uiso H38b .716(3) .420(7) .429(3) .05100 Uiso H39a .693(3) .402(7) .295(3) .05800 Uiso H39b .691(3) .188(7) .296(3) .05800 Uiso H40a .838(4) .188(8) .355(4) .06600 Uiso H40b .856(4) .372(8) .363(3) .06600 Uiso H41 .833(4) .38(1) .218(4) .09700 Uiso H42a .867(5) .08(1) .154(4) .15100 Uiso H42b .855(6) .00(6) .249(5) .15100 Uiso loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_22 _atom_site_aniso_U_23 _atom_site_aniso_U_33 O3 .041(2) .001(2) .017(1) .070(3) .007(2) .047(2) O28 .048(2) -.001(3) .007(2) .133(4) .008(3) .047(2) O32 .048(2) -.003(2) .022(2) .083(3) -.002(2) .056(2) C1 .057(4) .011(3) .028(3) .056(4) .022(3) .068(4) C2 .055(4) -.001(3) .034(3) .063(4) .026(3) .079(4) C3 .041(3) .002(3) .019(2) .061(4) .000(3) .053(3) C4 .048(3) .012(3) .023(3) .050(4) .015(3) .067(3) C5 .050(3) .007(3) .013(2) .047(3) .007(3) .040(3) C6 .057(3) .019(3) .023(3) .043(3) .007(3) .056(3) C7 .063(3) .003(3) .020(3) .037(3) .008(3) .053(3) C8 .048(3) .002(2) .014(2) .036(3) .001(2) .047(3) C9 .042(3) .003(2) .015(2) .034(3) .007(2) .044(3) C10 .042(3) -.002(3) .015(2) .040(3) .003(3) .051(3) C11 .061(4) .004(3) .031(3) .043(4) .019(3) .088(4) C12 .050(3) .007(3) .030(3) .039(3) .017(3) .080(4) C13 .044(3) -.000(3) .014(2) .044(3) .001(3) .049(3) C14 .048(3) .002(3) .010(2) .040(3) .003(2) .040(3) C15 .069(4) .003(3) .033(3) .051(4) .007(3) .065(4) C16 .059(4) -.001(3) .029(3) .045(3) .009(3) .081(4) C17 .043(3) -.006(3) .011(2) .053(4) -.001(3) .041(3) C18 .052(3) -.010(4) .016(3) .074(4) -.023(3) .067(4) C19 .051(3) -.006(3) .022(3) .068(4) -.010(4) .080(4) C20 .049(3) -.003(3) .018(2) .054(4) -.006(3) .057(3) C21 .075(5) .008(4) .053(5) .066(5) .003(4) .112(5) C22 .051(3) -.007(3) .020(3) .068(4) -.007(3) .056(3) C23 .050(3) -.000(3) .030(3) .077(5) -.002(4) .066(3) C24 .055(3) -.005(4) .018(3) .091(5) .003(4) .058(3) C25 .053(4) .011(4) .020(3) .131(7) .018(5) .072(4) C26 .049(4) .017(5) .031(4) .16(1) .005(6) .108(6) C27 .074(5) -.038(6) .042(5) .17(1) .025(8) .128(7) C28 .051(3) .005(3) .020(3) .058(4) .004(3) .055(3) C29 .046(3) -.000(3) .013(2) .043(3) .001(3) .048(3) C30 .052(3) .007(3) .020(2) .060(4) .011(3) .041(3) C31 .047(3) .002(3) .011(2) .061(4) -.000(3) .040(3) C32 .051(3) .001(3) .022(3) .048(3) .004(3) .061(3) C33 .063(3) -.005(3) .025(3) .059(4) -.001(3) .042(3) C34 .048(3) -.002(3) .012(2) .063(4) .000(3) .039(3) C35 .054(4) -.006(3) .028(3) .058(4) -.000(4) .066(4) C36 .058(4) .003(3) .026(3) .049(4) .003(3) .072(4) C37 .055(3) -.004(3) .024(3) .057(4) .001(3) .070(4) C38 .048(3) -.002(3) .020(3) .049(3) .003(3) .067(3) C39 .050(3) -.002(3) .015(3) .075(4) .001(4) .059(3) C40 .054(4) -.002(4) .022(3) .093(6) .003(4) .071(4) C41 .081(4) -.010(6) .047(4) .136(8) -.000(6) .106(6) C42 .166(9) .037(9) .056(7) .19(1) -.043(9) .132(9) 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 O3 C28 117.9(3) yes C32 O32 C35 119.0(3) yes C2 C1 C10 114.4(4) yes C2 C1 H1a 109(3) no C2 C1 H1b 109(3) no C10 C1 H1a 99(3) no C10 C1 H1b 103(3) no H1a C1 H1b 123(4) no C1 C2 C3 110.3(6) yes C1 C2 H2a 109(3) no C1 C2 H2b 115(3) no C3 C2 H2a 111(3) no C3 C2 H2b 111(3) no H2a C2 H2b 99(4) no O3 C3 C2 111.4(6) yes O3 C3 C4 105.2(4) yes O3 C3 H3 108(3) no C2 C3 C4 111.8(5) yes C2 C3 H3 116(2) no C4 C3 H3 105(3) no C3 C4 C5 112.4(4) yes C3 C4 H4a 100(2) no C3 C4 H4b 114(2) no C5 C4 H4a 112(2) no C5 C4 H4b 103(3) no H4a C4 H4b 116(3) no C4 C5 C6 119.9(6) yes C4 C5 C10 115.7(6) yes C6 C5 C10 124.3(5) yes C5 C6 C7 124.4(6) yes C5 C6 H6 124(3) no C7 C6 H6 112(3) no C6 C7 C8 113.0(6) yes C6 C7 H7a 112(3) no C6 C7 H7b 119(3) no C8 C7 H7a 110(3) no C8 C7 H7b 103(3) no H7a C7 H7b 99(4) no C7 C8 C9 110.4(5) yes C7 C8 C14 112.1(6) yes C7 C8 H8 102(3) no C9 C8 C14 110.2(4) yes C9 C8 H8 109(3) no C14 C8 H8 113(3) no C8 C9 C10 113.4(4) yes C8 C9 C11 111.8(5) yes C8 C9 H9 106(2) no C10 C9 C11 112.8(5) yes C10 C9 H9 109(2) no C11 C9 H9 103(2) no C1 C10 C5 108.1(5) yes C1 C10 C9 109.3(4) yes C1 C10 C19 110.0(6) yes C5 C10 C9 109.9(5) yes C5 C10 C19 108.6(4) yes C9 C10 C19 110.8(5) yes C9 C11 C12 114.7(6) yes C9 C11 H11a 112(3) no C9 C11 H11b 108(3) no C12 C11 H11a 111(3) no C12 C11 H11b 106(3) no H11a C11 H11b 103(4) no C11 C12 C13 110.9(5) yes C11 C12 H12a 107(2) no C11 C12 H12b 105(3) no C13 C12 H12a 101(3) no C13 C12 H12b 111(3) no H12a C12 H12b 121(3) no C12 C13 C14 105.4(5) yes C12 C13 C17 115.9(4) yes C12 C13 C18 110.7(6) yes C14 C13 C17 101.4(5) yes C14 C13 C18 112.1(5) yes C17 C13 C18 111.0(5) yes C8 C14 C13 115.3(5) yes C8 C14 C15 119.0(5) yes C8 C14 H14 107(3) no C13 C14 C15 103.2(5) yes C13 C14 H14 105(3) no C15 C14 H14 106(3) no C14 C15 C16 104.9(6) yes C14 C15 H15a 107(4) no C14 C15 H15b 107(3) no C16 C15 H15a 112(4) no C16 C15 H15b 111(3) no H15a C15 H15b 115(5) no C15 C16 C17 106.5(6) yes C15 C16 H16a 108(3) no C15 C16 H16b 119(3) no C17 C16 H16a 116(3) no C17 C16 H16b 111(3) no H16a C16 H16b 97(4) no C13 C17 C16 104.1(5) yes C13 C17 C20 119.2(6) yes C13 C17 H17 114(3) no C16 C17 C20 111.8(5) yes C16 C17 H17 103(3) no C20 C17 H17 104(3) no C13 C18 H18a 107(3) no C13 C18 H18b 112(3) no C13 C18 H18c 115(3) no H18a C18 H18b 93(4) no H18a C18 H18c 109(5) no H18b C18 H18c 119(4) no C10 C19 H19a 106(3) no C10 C19 H19b 107(3) no C10 C19 H19c 110(3) no H19a C19 H19b 108(4) no H19a C19 H19c 112(5) no H19b C19 H19c 113(5) no C17 C20 C21 113.7(6) yes C17 C20 C22 109.9(5) yes C17 C20 H20 112(3) no C21 C20 C22 109.0(5) yes C21 C20 H20 103(3) no C22 C20 H20 108(3) no C20 C21 H21a 99(3) no C20 C21 H21b 112(4) no C20 C21 H21c 107(4) no H21a C21 H21b 102(4) no H21a C21 H21c 111(5) no H21b C21 H21c 123(6) no C20 C22 C23 115.0(6) yes C20 C22 H22a 104(2) no C20 C22 H22b 111(3) no C23 C22 H22a 104(2) no C23 C22 H22b 108(3) no H22a C22 H22b 114(4) no C22 C23 C24 113.8(6) yes C22 C23 H23a 113(3) no C22 C23 H23b 108(3) no C24 C23 H23a 111(3) no C24 C23 H23b 106(3) no H23a C23 H23b 104(4) no C23 C24 C25 115.4(6) yes C23 C24 H24a 100(3) no C23 C24 H24b 106(3) no C25 C24 H24a 104(3) no C25 C24 H24b 113(3) no H24a C24 H24b 117(4) no C24 C25 C26 114.4(8) yes C24 C25 C27 109.7(8) yes C24 C25 H25 107(4) no C26 C25 C27 110.3(7) yes C26 C25 H25 113(4) no C27 C25 H25 102(4) no C25 C26 H26a 77(4) no C25 C26 H26b 109(5) no C25 C26 H26c 109(4) no H26a C26 H26b 133(5) no H26a C26 H26c 95(5) no H26b C26 H26c 125(6) no C25 C27 H27a 122(4) no C25 C27 H27b 114(4) no C25 C27 H27c 108(4) no H27a C27 H27b 104(7) no H27a C27 H27c 112(5) no H27b C27 H27c 93(6) no O3 C28 O28 122.9(5) yes O3 C28 C29 113.1(4) yes O28 C28 C29 123.9(5) yes C28 C29 C30 123.2(5) yes C28 C29 C34 118.6(4) yes C30 C29 C34 118.2(4) yes C29 C30 C31 120.8(5) yes C29 C30 H30 115(2) no C31 C30 H30 124(2) no C30 C31 C32 120.6(4) yes C30 C31 H31 126(3) no C32 C31 H31 113(3) no O32 C32 C31 116.8(4) yes O32 C32 C33 124.0(5) yes C31 C32 C33 119.3(5) yes C32 C33 C34 119.4(5) yes C32 C33 H33 122(2) no C34 C33 H33 118(2) no C29 C34 C33 121.7(4) yes C29 C34 H34 116(3) no C33 C34 H34 122(3) no O32 C35 C36 110.5(4) yes O32 C35 H35a 108(3) no O32 C35 H35b 108(3) no C36 C35 H35a 108(3) no C36 C35 H35b 112(3) no H35a C35 H35b 111(4) no C35 C36 C37 112.1(4) yes C35 C36 H36a 107(4) no C35 C36 H36b 112(3) no C37 C36 H36a 107(4) no C37 C36 H36b 112(3) no H36a C36 H36b 106(5) no C36 C37 C38 115.6(4) yes C36 C37 H37a 109(3) no C36 C37 H37b 107(4) no C38 C37 H37a 107(3) no C38 C37 H37b 108(3) no H37a C37 H37b 110(4) no C37 C38 C39 112.8(4) yes C37 C38 H38a 115(3) no C37 C38 H38b 102(3) no C39 C38 H38a 110(3) no C39 C38 H38b 108(3) no H38a C38 H38b 109(4) no C38 C39 C40 116.3(4) yes C38 C39 H39a 108(3) no C38 C39 H39b 111(3) no C40 C39 H39a 111(3) no C40 C39 H39b 103(3) no H39a C39 H39b 108(4) no C39 C40 C41 114.4(5) yes C39 C40 H40a 110(5) no C39 C40 H40b 110(3) no C41 C40 H40a 108(5) no C41 C40 H40b 111(3) no H40a C40 H40b 102(5) no C40 C41 C42 135.0(10) yes C40 C41 H41 117(4) no C42 C41 H41 108(4) no C41 C42 H42a 151(5) no C41 C42 H42b 107(12) no H42a C42 H42b 100(13) no loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_publ_flag O3 C3 1.450(6) yes O3 C28 1.340(6) yes O28 C28 1.210(5) yes O32 C32 1.359(6) yes O32 C35 1.435(7) yes C1 C2 1.527(9) yes C1 C10 1.530(9) yes C1 H1a 1.04(5) no C1 H1b .92(5) no C2 C3 1.500(10) yes C2 H2a 1.03(5) no C2 H2b .94(5) no C3 C4 1.523(9) yes C3 H3 1.02(4) no C4 C5 1.522(8) yes C4 H4a 1.12(4) no C4 H4b 1.11(5) no C5 C6 1.320(10) yes C5 C10 1.519(9) yes C6 C7 1.497(9) yes C6 H6 .94(5) no C7 C8 1.530(10) yes C7 H7a .92(5) no C7 H7b 1.00(4) no C8 C9 1.531(9) yes C8 C14 1.509(8) yes C8 H8 .97(4) no C9 C10 1.554(7) yes C9 C11 1.530(10) yes C9 H9 1.17(3) no C10 C19 1.554(9) yes C11 C12 1.564(9) yes C11 H11a .96(5) no C11 H11b 1.08(5) no C12 C13 1.547(9) yes C12 H12a 1.09(4) no C12 H12b 1.02(5) no C13 C14 1.533(9) yes C13 C17 1.539(8) yes C13 C18 1.520(8) yes C14 C15 1.520(10) yes C14 H14 1.02(4) no C15 C16 1.530(10) yes C15 H15a .87(4) no C15 H15b .90(5) no C16 C17 1.540(10) yes C16 H16a .92(5) no C16 H16b .93(5) no C17 C20 1.548(9) yes C17 H17 .90(4) no C18 H18a .99(5) no C18 H18b .99(5) no C18 H18c .93(5) no C19 H19a .97(5) no C19 H19b .93(5) no C19 H19c .99(6) no C20 C21 1.520(10) yes C20 C22 1.545(8) yes C20 H20 1.00(4) no C21 H21a 1.12(5) no C21 H21b .97(6) no C21 H21c .84(6) no C22 C23 1.500(10) yes C22 H22a 1.17(5) no C22 H22b .92(4) no C23 C24 1.510(10) yes C23 H23a .99(6) no C23 H23b 1.02(4) no C24 C25 1.520(10) yes C24 H24a 1.03(5) no C24 H24b 1.03(6) no C25 C26 1.51(2) yes C25 C27 1.530(10) yes C25 H25 1.01(5) no C26 H26a 1.14(6) no C26 H26b .91(7) no C26 H26c .96(7) no C27 H27a 1.03(7) no C27 H27b 1.08(9) no C27 H27c 1.16(6) no C28 C29 1.480(7) yes C29 C30 1.393(6) yes C29 C34 1.368(7) yes C30 C31 1.365(7) yes C30 H30 .91(5) no C31 C32 1.379(8) yes C31 H31 .97(4) no C32 C33 1.386(6) yes C33 C34 1.379(7) yes C33 H33 .96(5) no C34 H34 .98(4) no C35 C36 1.483(8) yes C35 H35a 1.06(5) no C35 H35b .98(5) no C36 C37 1.502(9) yes C36 H36a .84(6) no C36 H36b 1.00(5) no C37 C38 1.506(8) yes C37 H37a .99(5) no C37 H37b .91(5) no C38 C39 1.511(8) yes C38 H38a 1.08(5) no C38 H38b .94(5) no C39 C40 1.501(8) yes C39 H39a .98(5) no C39 H39b .99(5) no C40 C41 1.460(10) yes C40 H40a .79(6) no C40 H40b 1.00(5) no C41 C42 1.22(2) yes C41 H41 1.05(7) no C42 H42a 1.13(8) no C42 H42b 1.2(4) 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 C39 C40 C41 C42 -105.0(10) no _cod_database_fobs_code 2003649 _journal_paper_doi 10.1107/S010827019500093X