#------------------------------------------------------------------------------ #$Date: 2025-08-19 11:43:10 +0100 (Tue, 19 Aug 2025) $ #$Revision: 301803 $ #$URL: svn://www.crystallography.net/cod/cif/2/20/06/2200648.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_2200648 loop_ _publ_author_name 'Chattopadhyay, Sunil K.' 'Sharon, Ashoke' 'Yadav, Umesh' 'Srivastava, Sachin' 'Mehta, Vijay K.' 'Maulik, Prakas R.' _publ_section_title ; A taxane diterpenoid from the needles of Taxus wallichiana ; _journal_issue 12 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o1158 _journal_page_last o1160 _journal_paper_doi 10.1107/S1600536801018773 _journal_volume 57 _journal_year 2001 _chemical_formula_iupac 'C28 H40 O12' _chemical_formula_moiety 'C28 H40 O12' _chemical_formula_sum 'C28 H40 O12' _chemical_formula_weight 568.60 _chemical_melting_point 221.0(10) _chemical_name_common 'Rearranged taxoid' _chemical_name_systematic ' 10,13-Deacetyl abeo-baccatin IV' _space_group_IT_number 1 _symmetry_cell_setting triclinic _symmetry_space_group_name_Hall 'P 1' _symmetry_space_group_name_H-M 'P 1' _cell_angle_alpha 110.100(10) _cell_angle_beta 92.420(10) _cell_angle_gamma 110.390(10) _cell_formula_units_Z 1 _cell_length_a 8.9570(10) _cell_length_b 9.6670(10) _cell_length_c 9.8270(10) _cell_measurement_reflns_used 26 _cell_measurement_temperature 293(2) _cell_measurement_theta_max 9.2 _cell_measurement_theta_min 4.95 _cell_volume 736.21(16) _computing_cell_refinement XSCANS _computing_data_collection 'XSCANS (Siemens, 1996)' _computing_data_reduction XSCANS _computing_molecular_graphics SHELXTL-NT _computing_publication_material SHELXTL-NT _computing_structure_refinement SHELXTL-NT _computing_structure_solution 'SHELXTL-NT (Bruker, 1997)' _diffrn_ambient_temperature 293(2) _diffrn_measured_fraction_theta_full .975 _diffrn_measured_fraction_theta_max .975 _diffrn_measurement_device_type 'Bruker P4' _diffrn_measurement_method \q-\2q _diffrn_radiation_monochromator graphite _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength .71073 _diffrn_reflns_av_R_equivalents .000 _diffrn_reflns_av_sigmaI/netI .0218 _diffrn_reflns_limit_h_max 1 _diffrn_reflns_limit_h_min -10 _diffrn_reflns_limit_k_max 10 _diffrn_reflns_limit_k_min -10 _diffrn_reflns_limit_l_max 11 _diffrn_reflns_limit_l_min -11 _diffrn_reflns_number 3060 _diffrn_reflns_theta_full 25.00 _diffrn_reflns_theta_max 25.00 _diffrn_reflns_theta_min 2.25 _diffrn_standards_decay_% none _diffrn_standards_interval_count 97 _diffrn_standards_interval_time 60 _diffrn_standards_number 3 _exptl_absorpt_coefficient_mu .10 _exptl_absorpt_correction_type none _exptl_crystal_colour Colourless _exptl_crystal_density_diffrn 1.282 _exptl_crystal_density_method 'not measured' _exptl_crystal_description Block _exptl_crystal_F_000 304 _exptl_crystal_size_max .475 _exptl_crystal_size_mid .350 _exptl_crystal_size_min .325 _refine_diff_density_max .18 _refine_diff_density_min -.18 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.04 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 372 _refine_ls_number_reflns 3060 _refine_ls_number_restraints 3 _refine_ls_restrained_S_all 1.03 _refine_ls_R_factor_all .039 _refine_ls_R_factor_gt .038 _refine_ls_shift/su_max .002 _refine_ls_shift/su_mean <0.001 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'calc w = 1/[\s^2^(Fo^2^)+(0.0759P)^2^+0.0885P] where P = (Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_ref .105 _reflns_number_gt 2941 _reflns_number_total 3060 _reflns_threshold_expression I>2\s(I) _cod_data_source_file ci6071.cif _cod_data_source_block I _cod_depositor_comments ; The following automatic conversions were performed: '_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic' according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29. Automatic conversion script Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius The following automatic conversions were performed: '_chemical_melting_point' value '220-222' was changed to '221.0(10)' - the average value was taken and precision was estimated. Automatic conversion script Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana The following automatic conversions were performed: '_chemical_melting_point' value '220-222' was changed to '221.0(10)' - the average value was taken and precision was estimated. '_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic' according to /home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29. '_exptl_absorpt_correction_type' value 'None' changed to 'none' according to /home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29. Automatic conversion script Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana ; _cod_original_cell_volume 736.20(10) _cod_database_code 2200648 _cod_database_fobs_code 2200648 loop_ _symmetry_equiv_pos_as_xyz 'x, y, 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_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 C1 .4706(3) .3094(3) .9555(2) .0310(5) Uani d . 1 . . C C2 .4771(3) .3588(3) .8189(3) .0314(5) Uani d . 1 . . C H2 .5046 .2836 .7385 .038 Uiso calc R 1 . . H C3 .3117(3) .3586(3) .7666(2) .0297(5) Uani d . 1 . . C H3 .2543 .3579 .8492 .036 Uiso calc R 1 . . H C4 .3161(3) .5095(3) .7420(3) .0346(5) Uani d . 1 . . C C5 .1676(4) .4928(4) .6424(3) .0425(6) Uani d . 1 . . C H5 .1344 .5825 .6863 .051 Uiso calc R 1 . . H C6 .0222(4) .3352(4) .5814(3) .0474(7) Uani d . 1 . . C H6A .0045 .2966 .4747 .057 Uiso calc R 1 . . H H6B -.0725 .3549 .6122 .057 Uiso calc R 1 . . H C7 .0343(3) .2029(3) .6274(3) .0353(5) Uani d . 1 . . C H7A .0037 .2184 .7245 .042 Uiso calc R 1 . . H C8 .2042(3) .1978(3) .6355(2) .0308(5) Uani d . 1 . . C C9 .2163(3) .0576(3) .6727(2) .0314(5) Uani d . 1 . . C H9 .3234 .0560 .6588 .038 Uiso calc R 1 . . H C10 .1920(3) .0506(3) .8235(3) .0324(5) Uani d . 1 . . C H10 .0790 .0353 .8309 .039 Uiso calc R 1 . . H C11 .2976(3) .2005(3) .9530(3) .0302(5) Uani d . 1 . . C C12 .2484(3) .2517(3) 1.0806(3) .0370(6) Uani d . 1 . . C C13 .3747(4) .4037(3) 1.1901(3) .0408(6) Uani d . 1 . . C H13 .4229 .3840 1.2695 .049 Uiso calc R 1 . . H C14 .4990(3) .4557(3) 1.0993(3) .0388(6) Uani d . 1 . . C H14A .6075 .4941 1.1542 .047 Uiso calc R 1 . . H H14B .4874 .5415 1.0758 .047 Uiso calc R 1 . . H C15 .5949(3) .2308(3) .9648(3) .0378(6) Uani d . 1 . . C C16 .6018(4) .1958(5) 1.1049(4) .0564(8) Uani d . 1 . . C H17A .4947 .1329 1.1117 .085 Uiso calc R 1 . . H H17B .6445 .2945 1.1894 .085 Uiso calc R 1 . . H H17C .6706 .1379 1.1013 .085 Uiso calc R 1 . . H C17 .7670(4) .3294(4) .9549(4) .0480(7) Uani d . 1 . . C H16A .8386 .2794 .9695 .072 Uiso calc R 1 . . H H16B .8030 .4351 1.0296 .072 Uiso calc R 1 . . H H16C .7674 .3356 .8595 .072 Uiso calc R 1 . . H C18 .7127(4) .5467(4) .7772(4) .0498(7) Uani d . 1 . . C C19 .8344(5) .7153(5) .8483(6) .0786(12) Uani d . 1 . . C H21A .8952 .7286 .9379 .118 Uiso calc R 1 . . H H21B .7792 .7873 .8701 .118 Uiso calc R 1 . . H H21C .9067 .7378 .7823 .118 Uiso calc R 1 . . H C20 .2437(4) .6463(3) .9656(3) .0438(7) Uani d . 1 . . C C21 .3030(6) .7896(4) 1.1061(4) .0648(10) Uani d . 1 . . C H25A .2340 .8477 1.1133 .097 Uiso calc R 1 . . H H25B .4117 .8570 1.1076 .097 Uiso calc R 1 . . H H25C .3017 .7566 1.1878 .097 Uiso calc R 1 . . H C22 .4138(4) .5648(4) .6339(3) .0484(7) Uani d . 1 . . C H20A .4775 .6788 .6725 .058 Uiso calc R 1 . . H H20B .4806 .5054 .5950 .058 Uiso calc R 1 . . H C23 -.2092(4) -.0311(4) .5655(4) .0528(8) Uani d . 1 . . C C24 -.3291(5) -.1710(5) .4396(5) .0833(13) Uani d . 1 . . C H27A -.3177 -.2671 .4365 .125 Uiso calc R 1 . . H H27B -.3098 -.1571 .3489 .125 Uiso calc R 1 . . H H27C -.4369 -.1784 .4526 .125 Uiso calc R 1 . . H C25 .2628(4) .1797(3) .4871(3) .0409(6) Uani d . 1 . . C H19A .1968 .0764 .4141 .061 Uiso calc R 1 . . H H19B .3737 .1901 .4989 .061 Uiso calc R 1 . . H H19C .2545 .2612 .4563 .061 Uiso calc R 1 . . H C26 .1500(4) -.1991(3) .4818(3) .0441(6) Uani d . 1 . . C C27 .0095(5) -.3495(4) .3884(5) .0721(11) Uani d . 1 . . C H29A .0490 -.4239 .3246 .108 Uiso calc R 1 . . H H29B -.0587 -.3251 .3301 .108 Uiso calc R 1 . . H H29C -.0517 -.3957 .4508 .108 Uiso calc R 1 . . H C28 .0882(4) .1745(4) 1.1199(3) .0512(7) Uani d . 1 . . C H18A .0075 .1115 1.0317 .077 Uiso calc R 1 . . H H18B .0567 .2557 1.1839 .077 Uiso calc R 1 . . H H18C .0981 .1070 1.1691 .077 Uiso calc R 1 . . H O1 .5347(2) .0795(2) .8403(2) .0478(5) Uani d . 1 . . O H1 .6113 .0580 .8108 .072 Uiso calc R 1 . . H O2 .6036(2) .5175(2) .8644(2) .0393(4) Uani d . 1 . . O O3 .3609(2) .6414(2) .88414(19) .0397(4) Uani d . 1 . . O O4 .2670(3) .5169(3) .5315(2) .0563(6) Uani d . 1 . . O O5 -.0883(2) .0576(2) .5191(2) .0446(5) Uani d . 1 . . O O6 .0971(2) -.0913(2) .56713(19) .0388(4) Uani d . 1 . . O O7 .2133(2) -.0868(2) .8286(2) .0423(4) Uani d . 1 . . O H7 .3094 -.0727 .8328 .064 Uiso calc R 1 . . H O8 .3114(3) .5236(3) 1.2485(2) .0570(6) Uani d . 1 . . O H8 .3216 .5507 1.3383 .086 Uiso calc R 1 . . H O9 .7123(3) .4513(3) .6615(3) .0636(6) Uani d . 1 . . O O10 .1081(3) .5448(3) .9266(2) .0549(5) Uani d . 1 . . O O11 -.2191(3) -.0044(3) .6934(3) .0669(7) Uani d . 1 . . O O12 .2885(3) -.1777(3) .4786(3) .0661(7) Uani d . 1 . . O 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 .0275(12) .0278(11) .0302(11) .0050(10) .0032(9) .0084(9) C2 .0269(12) .0279(11) .0342(11) .0049(10) .0087(10) .0112(9) C3 .0268(12) .0310(11) .0320(11) .0096(10) .0111(9) .0139(9) C4 .0364(14) .0348(12) .0337(12) .0139(11) .0108(10) .0135(10) C5 .0482(16) .0504(16) .0413(13) .0267(14) .0149(12) .0234(12) C6 .0449(17) .0545(17) .0460(14) .0266(14) .0042(13) .0160(12) C7 .0304(13) .0388(13) .0322(11) .0131(11) .0043(10) .0087(10) C8 .0323(12) .0318(11) .0270(11) .0126(10) .0070(9) .0093(9) C9 .0277(12) .0305(12) .0313(11) .0110(10) .0063(9) .0065(9) C10 .0270(12) .0280(11) .0374(12) .0061(10) .0059(10) .0115(10) C11 .0285(12) .0311(11) .0312(11) .0102(10) .0056(9) .0135(9) C12 .0382(14) .0431(13) .0316(11) .0138(12) .0100(10) .0181(10) C13 .0441(15) .0451(14) .0295(11) .0155(12) .0074(11) .0117(10) C14 .0390(14) .0336(13) .0313(11) .0057(11) .0027(10) .0069(10) C15 .0306(13) .0362(13) .0430(13) .0096(11) .0034(11) .0147(11) C16 .0472(18) .0664(19) .068(2) .0236(16) .0082(15) .0383(17) C17 .0299(14) .0473(15) .0664(18) .0137(13) .0064(13) .0230(13) C18 .0342(15) .0528(17) .074(2) .0162(13) .0234(14) .0369(16) C19 .045(2) .058(2) .123(4) -.0017(18) .023(2) .046(2) C20 .0575(19) .0406(15) .0431(14) .0256(15) .0185(13) .0195(12) C21 .094(3) .0456(17) .0492(16) .0267(19) .0216(18) .0106(14) C22 .0514(18) .0545(17) .0515(16) .0220(14) .0226(14) .0314(14) C23 .0294(15) .0505(16) .0639(19) .0132(13) .0067(13) .0076(14) C24 .045(2) .073(3) .087(3) .0021(19) .000(2) .002(2) C25 .0479(16) .0447(14) .0332(12) .0209(13) .0140(11) .0147(10) C26 .0456(17) .0372(14) .0415(13) .0193(13) .0024(12) .0031(11) C27 .065(2) .0461(18) .074(2) .0228(18) -.0151(19) -.0102(16) C28 .0448(17) .0653(18) .0387(14) .0137(15) .0174(13) .0208(13) O1 .0356(10) .0360(9) .0642(12) .0142(8) .0079(9) .0101(9) O2 .0290(9) .0319(9) .0487(10) .0041(8) .0114(8) .0130(8) O3 .0436(11) .0311(9) .0408(9) .0103(8) .0125(8) .0131(7) O4 .0678(15) .0748(15) .0481(11) .0361(13) .0226(11) .0389(11) O5 .0342(10) .0504(11) .0388(9) .0145(9) .0006(8) .0075(8) O6 .0333(10) .0331(9) .0370(9) .0105(8) .0014(7) .0013(7) O7 .0406(11) .0316(9) .0513(10) .0083(8) .0087(9) .0176(8) O8 .0788(17) .0517(12) .0379(10) .0291(12) .0224(11) .0088(9) O9 .0560(15) .0799(16) .0739(15) .0319(13) .0401(13) .0426(14) O10 .0516(13) .0525(12) .0569(12) .0177(11) .0255(10) .0174(9) O11 .0517(15) .0652(14) .0678(16) .0129(12) .0255(12) .0150(12) O12 .0553(15) .0553(13) .0693(14) .0285(12) .0101(12) -.0047(11) loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C .0033 .0016 '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' O O .0106 .0060 '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 C11 C1 C14 100.8(2) C11 C1 C15 111.87(19) C14 C1 C15 111.4(2) C11 C1 C2 110.70(19) C14 C1 C2 110.34(19) C15 C1 C2 111.3(2) O2 C2 C3 110.7(2) O2 C2 C1 107.27(18) C3 C2 C1 110.50(19) O2 C2 H2 109.4 C3 C2 H2 109.4 C1 C2 H2 109.4 C4 C3 C2 116.3(2) C4 C3 C8 113.58(19) C2 C3 C8 112.0(2) C4 C3 H3 104.5 C2 C3 H3 104.5 C8 C3 H3 104.5 O3 C4 C22 109.5(2) O3 C4 C5 113.4(2) C22 C4 C5 85.5(2) O3 C4 C3 108.81(19) C22 C4 C3 120.8(2) C5 C4 C3 117.2(2) O4 C5 C6 112.3(2) O4 C5 C4 89.9(2) C6 C5 C4 119.5(2) O4 C5 H5 111.1 C6 C5 H5 111.1 C4 C5 H5 111.1 C5 C6 C7 115.9(2) C5 C6 H6A 108.3 C7 C6 H6A 108.3 C5 C6 H6B 108.3 C7 C6 H6B 108.3 H6A C6 H6B 107.4 O5 C7 C6 104.0(2) O5 C7 C8 112.9(2) C6 C7 C8 114.0(2) O5 C7 H7A 108.6 C6 C7 H7A 108.6 C8 C7 H7A 108.6 C7 C8 C25 111.4(2) C7 C8 C9 114.7(2) C25 C8 C9 105.5(2) C7 C8 C3 103.80(19) C25 C8 C3 113.9(2) C9 C8 C3 107.85(18) O6 C9 C10 105.07(19) O6 C9 C8 108.81(19) C10 C9 C8 120.46(19) O6 C9 H9 107.3 C10 C9 H9 107.3 C8 C9 H9 107.3 O7 C10 C11 111.6(2) O7 C10 C9 108.61(19) C11 C10 C9 114.52(19) O7 C10 H10 107.2 C11 C10 H10 107.2 C9 C10 H10 107.2 C12 C11 C10 122.6(2) C12 C11 C1 112.2(2) C10 C11 C1 125.2(2) C11 C12 C13 112.1(2) C11 C12 C28 127.4(3) C13 C12 C28 120.6(2) O8 C13 C12 111.8(3) O8 C13 C14 109.1(2) C12 C13 C14 103.4(2) O8 C13 H13 110.8 C12 C13 H13 110.8 C14 C13 H13 110.8 C13 C14 C1 108.1(2) C13 C14 H14A 110.1 C1 C14 H14A 110.1 C13 C14 H14B 110.1 C1 C14 H14B 110.1 H14A C14 H14B 108.4 O1 C15 C16 107.6(2) O1 C15 C17 108.7(2) C16 C15 C17 108.7(2) O1 C15 C1 105.6(2) C16 C15 C1 112.2(2) C17 C15 C1 113.7(2) C15 C16 H17A 109.5 C15 C16 H17B 109.5 H17A C16 H17B 109.5 C15 C16 H17C 109.5 H17A C16 H17C 109.5 H17B C16 H17C 109.5 C15 C17 H16A 109.5 C15 C17 H16B 109.5 H16A C17 H16B 109.5 C15 C17 H16C 109.5 H16A C17 H16C 109.5 H16B C17 H16C 109.5 O9 C18 O2 124.6(3) O9 C18 C19 125.5(3) O2 C18 C19 109.9(3) C18 C19 H21A 109.5 C18 C19 H21B 109.5 H21A C19 H21B 109.5 C18 C19 H21C 109.5 H21A C19 H21C 109.5 H21B C19 H21C 109.5 O10 C20 O3 122.8(2) O10 C20 C21 125.3(3) O3 C20 C21 111.9(3) C20 C21 H25A 109.5 C20 C21 H25B 109.5 H25A C21 H25B 109.5 C20 C21 H25C 109.5 H25A C21 H25C 109.5 H25B C21 H25C 109.5 O4 C22 C4 91.3(2) O4 C22 H20A 113.4 C4 C22 H20A 113.4 O4 C22 H20B 113.4 C4 C22 H20B 113.4 H20A C22 H20B 110.7 O11 C23 O5 124.3(3) O11 C23 C24 123.9(3) O5 C23 C24 111.7(3) C23 C24 H27A 109.5 C23 C24 H27B 109.5 H27A C24 H27B 109.5 C23 C24 H27C 109.5 H27A C24 H27C 109.5 H27B C24 H27C 109.5 C8 C25 H19A 109.5 C8 C25 H19B 109.5 H19A C25 H19B 109.5 C8 C25 H19C 109.5 H19A C25 H19C 109.5 H19B C25 H19C 109.5 O12 C26 O6 124.8(3) O12 C26 C27 124.8(3) O6 C26 C27 110.4(3) C26 C27 H29A 109.5 C26 C27 H29B 109.5 H29A C27 H29B 109.5 C26 C27 H29C 109.5 H29A C27 H29C 109.5 H29B C27 H29C 109.5 C12 C28 H18A 109.5 C12 C28 H18B 109.5 H18A C28 H18B 109.5 C12 C28 H18C 109.5 H18A C28 H18C 109.5 H18B C28 H18C 109.5 C15 O1 H1 109.5 C18 O2 C2 119.2(2) C20 O3 C4 117.0(2) C22 O4 C5 91.30(19) C23 O5 C7 118.7(2) C26 O6 C9 118.1(2) C10 O7 H7 109.5 C13 O8 H8 109.5 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 C1 C11 . 1.534(3) ? C1 C14 . 1.551(3) ? C1 C15 . 1.567(4) ? C1 C2 . 1.569(3) ? C2 O2 . 1.453(3) ? C2 C3 . 1.547(3) ? C2 H2 . .98 ? C3 C4 . 1.546(3) ? C3 C8 . 1.574(3) ? C3 H3 . .98 ? C4 O3 . 1.453(3) ? C4 C22 . 1.524(4) ? C4 C5 . 1.544(4) ? C5 O4 . 1.464(3) ? C5 C6 . 1.517(4) ? C5 H5 . .98 ? C6 C7 . 1.531(4) ? C6 H6A . .97 ? C6 H6B . .97 ? C7 O5 . 1.452(3) ? C7 C8 . 1.539(4) ? C7 H7A . .98 ? C8 C25 . 1.544(3) ? C8 C9 . 1.556(3) ? C9 O6 . 1.448(3) ? C9 C10 . 1.527(3) ? C9 H9 . .98 ? C10 O7 . 1.424(3) ? C10 C11 . 1.513(3) ? C10 H10 . .98 ? C11 C12 . 1.335(4) ? C12 C13 . 1.500(4) ? C12 C28 . 1.505(4) ? C13 O8 . 1.422(4) ? C13 C14 . 1.514(4) ? C13 H13 . .98 ? C14 H14A . .97 ? C14 H14B . .97 ? C15 O1 . 1.447(3) ? C15 C16 . 1.530(4) ? C15 C17 . 1.532(4) ? C16 H17A . .96 ? C16 H17B . .96 ? C16 H17C . .96 ? C17 H16A . .96 ? C17 H16B . .96 ? C17 H16C . .96 ? C18 O9 . 1.192(4) ? C18 O2 . 1.347(4) ? C18 C19 . 1.499(5) ? C19 H21A . .96 ? C19 H21B . .96 ? C19 H21C . .96 ? C20 O10 . 1.207(4) ? C20 O3 . 1.351(4) ? C20 C21 . 1.489(4) ? C21 H25A . .96 ? C21 H25B . .96 ? C21 H25C . .96 ? C22 O4 . 1.449(4) ? C22 H20A . .97 ? C22 H20B . .97 ? C23 O11 . 1.207(4) ? C23 O5 . 1.333(4) ? C23 C24 . 1.496(5) ? C24 H27A . .96 ? C24 H27B . .96 ? C24 H27C . .96 ? C25 H19A . .96 ? C25 H19B . .96 ? C25 H19C . .96 ? C26 O12 . 1.188(4) ? C26 O6 . 1.338(3) ? C26 C27 . 1.500(4) ? C27 H29A . .96 ? C27 H29B . .96 ? C27 H29C . .96 ? C28 H18A . .96 ? C28 H18B . .96 ? C28 H18C . .96 ? O1 H1 . .82 ? O7 H7 . .82 ? O8 H8 . .82 ? loop_ _geom_hbond_atom_site_label_D _geom_hbond_atom_site_label_H _geom_hbond_atom_site_label_A _geom_hbond_site_symmetry_A _geom_hbond_distance_DH _geom_hbond_distance_HA _geom_hbond_distance_DA _geom_hbond_angle_DHA O7 H7 O1 . .82 2.02 2.740(3) 145.9 O1 H1 O11 1_655 .82 2.08 2.883(3) 168.0 O8 H8 O4 1_556 .82 2.08 2.845(3) 154.1 O8 H8 O12 1_566 .82 2.64 3.075(3) 114.7 C6 H6B O9 1_455 .97 2.42 3.366(5) 166.0 C9 H9 O1 . .98 2.44 3.136(3) 127.7 C25 H19C O4 . .96 2.28 3.123(4) 145.7 C22 H20B O9 . .97 2.42 3.258(5) 143.6 C24 H27C O12 1_455 .96 2.48 3.443(6) 174.9 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 C11 C1 C2 O2 148.57(19) ? C14 C1 C2 O2 37.9(3) ? C15 C1 C2 O2 -86.3(2) ? C11 C1 C2 C3 27.8(3) yes C14 C1 C2 C3 -82.9(3) yes C15 C1 C2 C3 152.90(19) yes O2 C2 C3 C4 11.9(3) ? C1 C2 C3 C4 130.6(2) yes O2 C2 C3 C8 144.85(19) ? C1 C2 C3 C8 -96.5(2) yes C2 C3 C4 O3 -69.9(3) ? C8 C3 C4 O3 157.9(2) ? C2 C3 C4 C22 58.0(3) yes C8 C3 C4 C22 -74.2(3) yes C2 C3 C4 C5 159.8(2) yes C8 C3 C4 C5 27.5(3) yes O3 C4 C5 O4 119.6(2) ? C22 C4 C5 O4 10.3(2) yes C3 C4 C5 O4 -112.2(2) yes O3 C4 C5 C6 -124.6(3) ? C22 C4 C5 C6 126.1(3) yes C3 C4 C5 C6 3.6(4) yes O4 C5 C6 C7 104.3(3) yes C4 C5 C6 C7 1.0(4) yes C5 C6 C7 O5 -161.4(2) ? C5 C6 C7 C8 -38.1(3) yes O5 C7 C8 C25 61.6(3) ? C6 C7 C8 C25 -56.7(3) ? O5 C7 C8 C9 -58.1(3) ? C6 C7 C8 C9 -176.44(19) yes O5 C7 C8 C3 -175.52(18) ? C6 C7 C8 C3 66.2(2) yes C4 C3 C8 C7 -60.0(3) yes C2 C3 C8 C7 165.76(19) yes C4 C3 C8 C25 61.2(3) ? C2 C3 C8 C25 -73.0(3) ? C4 C3 C8 C9 177.9(2) yes C2 C3 C8 C9 43.7(2) yes C7 C8 C9 O6 55.0(3) ? C25 C8 C9 O6 -67.9(2) ? C3 C8 C9 O6 170.11(19) ? C7 C8 C9 C10 -66.2(3) yes C25 C8 C9 C10 170.9(2) ? C3 C8 C9 C10 48.8(3) yes O6 C9 C10 O7 58.3(2) ? C8 C9 C10 O7 -178.7(2) ? O6 C9 C10 C11 -176.2(2) ? C8 C9 C10 C11 -53.1(3) yes O7 C10 C11 C12 -89.4(3) ? C9 C10 C11 C12 146.7(2) yes O7 C10 C11 C1 90.1(3) ? C9 C10 C11 C1 -33.9(3) yes C14 C1 C11 C12 -11.9(3) yes C15 C1 C11 C12 106.5(2) yes C2 C1 C11 C12 -128.7(2) yes C14 C1 C11 C10 168.6(2) yes C15 C1 C11 C10 -73.0(3) yes C2 C1 C11 C10 51.8(3) yes C10 C11 C12 C13 -179.3(2) yes C1 C11 C12 C13 1.2(3) yes C10 C11 C12 C28 .7(4) ? C1 C11 C12 C28 -178.8(3) ? C11 C12 C13 O8 127.6(2) ? C28 C12 C13 O8 -52.4(3) ? C11 C12 C13 C14 10.4(3) yes C28 C12 C13 C14 -169.6(3) ? O8 C13 C14 C1 -136.8(2) ? C12 C13 C14 C1 -17.7(3) yes C11 C1 C14 C13 17.9(3) yes C15 C1 C14 C13 -100.9(3) yes C2 C1 C14 C13 135.0(2) yes C11 C1 C15 O1 56.1(2) ? C14 C1 C15 O1 168.1(2) ? C2 C1 C15 O1 -68.3(2) ? C11 C1 C15 C16 -60.9(3) ? C14 C1 C15 C16 51.1(3) ? C2 C1 C15 C16 174.7(2) ? C11 C1 C15 C17 175.3(2) ? C14 C1 C15 C17 -72.8(3) ? C2 C1 C15 C17 50.8(3) ? O3 C4 C22 O4 -123.7(2) ? C5 C4 C22 O4 -10.4(2) yes C3 C4 C22 O4 108.8(3) yes O9 C18 O2 C2 1.5(4) ? C19 C18 O2 C2 -177.9(3) ? C3 C2 O2 C18 -106.6(3) ? C1 C2 O2 C18 132.7(2) ? O10 C20 O3 C4 2.1(4) ? C21 C20 O3 C4 -178.0(2) ? C22 C4 O3 C20 147.4(2) ? C5 C4 O3 C20 53.8(3) ? C3 C4 O3 C20 -78.6(3) ? C4 C22 O4 C5 11.0(2) yes C6 C5 O4 C22 -132.9(3) yes C4 C5 O4 C22 -10.8(2) yes O11 C23 O5 C7 -4.8(4) ? C24 C23 O5 C7 176.8(3) ? C6 C7 O5 C23 -119.3(3) ? C8 C7 O5 C23 116.7(3) ? O12 C26 O6 C9 -5.5(4) ? C27 C26 O6 C9 175.7(3) ? C10 C9 O6 C26 -110.8(2) ? C8 C9 O6 C26 118.9(2) ? loop_ _cod_related_entry_id _cod_related_entry_database _cod_related_entry_code 1 ChemSpider 24731354 2 PubChem 139064986