data_SIO25 _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C28 H33 Cl O5' _chemical_formula_weight 484.99 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source 'C' 'C' 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'H' 'H' 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'O' 'O' 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'Cl' 'Cl' 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting Monoclinic _symmetry_space_group_name_H-M P2(1)/c loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y-1/2, z-1/2' _cell_length_a 17.5048(15) _cell_length_b 18.0868(15) _cell_length_c 7.8839(7) _cell_angle_alpha 90.00 _cell_angle_beta 91.9040(10) _cell_angle_gamma 90.00 _cell_volume 2494.7(4) _cell_formula_units_Z 4 _cell_measurement_temperature 100(2) _cell_measurement_reflns_used 6379 _cell_measurement_theta_min 2.33 _cell_measurement_theta_max 27.84 _exptl_crystal_description Needle _exptl_crystal_colour Colorless _exptl_crystal_size_max 0.26 _exptl_crystal_size_mid 0.11 _exptl_crystal_size_min 0.05 _exptl_crystal_density_meas 'not measured' _exptl_crystal_density_diffrn 1.291 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1032 _exptl_absorpt_coefficient_mu 0.190 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.9523 _exptl_absorpt_correction_T_max 0.9906 _exptl_absorpt_process_details SADABS _exptl_special_details ; ? ; _diffrn_ambient_temperature 100(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'Bruker APEX CCD' _diffrn_measurement_method '\f and \w scans' _diffrn_reflns_number 22207 _diffrn_reflns_av_R_equivalents 0.0513 _diffrn_reflns_av_sigmaI/netI 0.0628 _diffrn_reflns_limit_h_min -23 _diffrn_reflns_limit_h_max 23 _diffrn_reflns_limit_k_min -20 _diffrn_reflns_limit_k_max 23 _diffrn_reflns_limit_l_min -10 _diffrn_reflns_limit_l_max 9 _diffrn_reflns_theta_min 2.25 _diffrn_reflns_theta_max 28.29 _reflns_number_total 5625 _reflns_number_gt 3804 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Bruker APEX2' _computing_cell_refinement 'Bruker SAINT' _computing_data_reduction 'Bruker SAINT' _computing_structure_solution 'SHELXS-97 (Sheldrick, 2008)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 2008)' _computing_molecular_graphics 'Bruker SHELXTL' _computing_publication_material 'Bruker SHELXTL' _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0487P)^2^+0.4785P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment constr _refine_ls_extinction_method none _refine_ls_number_reflns 5625 _refine_ls_number_parameters 314 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0822 _refine_ls_R_factor_gt 0.0452 _refine_ls_wR_factor_ref 0.1103 _refine_ls_wR_factor_gt 0.0980 _refine_ls_goodness_of_fit_ref 1.029 _refine_ls_restrained_S_all 1.029 _refine_ls_shift/su_max 0.001 _refine_ls_shift/su_mean 0.000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group C1 C 0.86955(10) 1.19447(11) -0.0542(2) 0.0172(4) Uani 1 1 d . . . C2 C 0.87349(11) 1.26991(11) -0.0325(2) 0.0190(4) Uani 1 1 d . . . H2 H 0.9183 1.2965 -0.0596 0.023 Uiso 1 1 calc R . . C3 C 0.81070(11) 1.30612(10) 0.0296(2) 0.0181(4) Uani 1 1 d . . . C4 C 0.74477(10) 1.26715(10) 0.0683(2) 0.0168(4) Uani 1 1 d . . . H4 H 0.7025 1.2927 0.1133 0.020 Uiso 1 1 calc R . . C5 C 0.74035(10) 1.19198(10) 0.0417(2) 0.0160(4) Uani 1 1 d . . . C6 C 0.80368(10) 1.15340(10) -0.0230(2) 0.0158(4) Uani 1 1 d . . . C7 C 0.79723(11) 1.07451(10) -0.0681(2) 0.0173(4) Uani 1 1 d . . . C8 C 0.71478(11) 1.04151(10) -0.0752(2) 0.0174(4) Uani 1 1 d . . . C9 C 0.65789(10) 1.10491(10) -0.0909(2) 0.0181(4) Uani 1 1 d . . . C10 C 0.66956(10) 1.14606(10) 0.0772(2) 0.0165(4) Uani 1 1 d . . . C11 C 0.59864(11) 1.18681(11) 0.1361(3) 0.0219(4) Uani 1 1 d . . . H11A H 0.6125 1.2366 0.1790 0.026 Uiso 1 1 calc R . . H11B H 0.5605 1.1921 0.0412 0.026 Uiso 1 1 calc R . . C12 C 0.56661(10) 1.13986(10) 0.2769(2) 0.0168(4) Uani 1 1 d . . . C13 C 0.62829(10) 1.08779(11) 0.3447(2) 0.0182(4) Uani 1 1 d . . . H13A H 0.6063 1.0385 0.3676 0.022 Uiso 1 1 calc R . . H13B H 0.6516 1.1073 0.4516 0.022 Uiso 1 1 calc R . . C14 C 0.68898(10) 1.08196(10) 0.2074(2) 0.0154(4) Uani 1 1 d . . . H14 H 0.7405 1.0915 0.2614 0.018 Uiso 1 1 calc R . . C15 C 0.69244(10) 1.00863(10) 0.1020(2) 0.0162(4) Uani 1 1 d . . . C16 C 0.75402(10) 0.95501(10) 0.1693(2) 0.0176(4) Uani 1 1 d . . . H16A H 0.7618 0.9165 0.0824 0.021 Uiso 1 1 calc R . . H16B H 0.8027 0.9825 0.1846 0.021 Uiso 1 1 calc R . . C17 C 0.73650(11) 0.91691(11) 0.3370(2) 0.0230(5) Uani 1 1 d . . . H17A H 0.7199 0.9544 0.4195 0.028 Uiso 1 1 calc R . . H17B H 0.6940 0.8814 0.3178 0.028 Uiso 1 1 calc R . . C18 C 0.80502(11) 0.87660(11) 0.4096(2) 0.0212(4) Uani 1 1 d . . . H18 H 0.8478 0.9067 0.4395 0.025 Uiso 1 1 calc R . . C19 C 0.81418(12) 0.80487(11) 0.4378(2) 0.0236(5) Uani 1 1 d . . . C20 C 0.75426(15) 0.74724(13) 0.4043(3) 0.0429(6) Uani 1 1 d . . . H20A H 0.7084 0.7705 0.3535 0.064 Uiso 1 1 calc R . . H20B H 0.7415 0.7234 0.5114 0.064 Uiso 1 1 calc R . . H20C H 0.7737 0.7101 0.3262 0.064 Uiso 1 1 calc R . . C21 C 0.88886(13) 0.77504(13) 0.5104(3) 0.0369(6) Uani 1 1 d . . . H21A H 0.9232 0.8163 0.5396 0.055 Uiso 1 1 calc R . . H21B H 0.9126 0.7434 0.4261 0.055 Uiso 1 1 calc R . . H21C H 0.8793 0.7461 0.6126 0.055 Uiso 1 1 calc R . . C22 C 0.97774(11) 1.11997(11) -0.0105(3) 0.0252(5) Uani 1 1 d . . . C23 C 1.03862(12) 1.08118(13) -0.1032(3) 0.0333(5) Uani 1 1 d . . . H23A H 1.0796 1.0661 -0.0227 0.050 Uiso 1 1 calc R . . H23B H 1.0594 1.1145 -0.1881 0.050 Uiso 1 1 calc R . . H23C H 1.0170 1.0373 -0.1598 0.050 Uiso 1 1 calc R . . C24 C 0.87374(12) 1.42325(11) 0.0177(3) 0.0252(5) Uani 1 1 d . . . H24A H 0.9188 1.4046 0.0812 0.038 Uiso 1 1 calc R . . H24B H 0.8652 1.4751 0.0478 0.038 Uiso 1 1 calc R . . H24C H 0.8821 1.4195 -0.1043 0.038 Uiso 1 1 calc R . . C25 C 0.49700(11) 1.14706(11) 0.3377(2) 0.0192(4) Uani 1 1 d . . . C26 C 0.43899(11) 1.20089(12) 0.2658(3) 0.0273(5) Uani 1 1 d . . . H26A H 0.4309 1.2405 0.3482 0.041 Uiso 1 1 calc R . . H26B H 0.3906 1.1751 0.2418 0.041 Uiso 1 1 calc R . . H26C H 0.4576 1.2222 0.1606 0.041 Uiso 1 1 calc R . . C27 C 0.47025(11) 1.10302(11) 0.4866(3) 0.0247(5) Uani 1 1 d . . . H27A H 0.4285 1.0701 0.4491 0.037 Uiso 1 1 calc R . . H27B H 0.4520 1.1368 0.5737 0.037 Uiso 1 1 calc R . . H27C H 0.5128 1.0735 0.5340 0.037 Uiso 1 1 calc R . . C28 C 0.61434(11) 0.97115(11) 0.0806(2) 0.0224(4) Uani 1 1 d . . . H28A H 0.6182 0.9289 0.0035 0.034 Uiso 1 1 calc R . . H28B H 0.5770 1.0066 0.0334 0.034 Uiso 1 1 calc R . . H28C H 0.5977 0.9539 0.1914 0.034 Uiso 1 1 calc R . . O1 O 0.93372(7) 1.16107(7) -0.12119(16) 0.0205(3) Uani 1 1 d . . . O2 O 0.96658(8) 1.11699(8) 0.13856(19) 0.0321(4) Uani 1 1 d . . . O3 O 0.80786(7) 1.38009(7) 0.05925(16) 0.0218(3) Uani 1 1 d . . . O4 O 0.85088(7) 1.03561(7) -0.10400(16) 0.0213(3) Uani 1 1 d . . . O5 O 0.61424(8) 1.11942(8) -0.20701(17) 0.0257(3) Uani 1 1 d . . . Cl1 Cl 0.70807(3) 0.97746(3) -0.24377(6) 0.02553(14) Uani 1 1 d . . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 C1 0.0172(9) 0.0225(11) 0.0122(9) 0.0006(8) 0.0023(7) 0.0027(8) C2 0.0200(10) 0.0210(11) 0.0161(10) 0.0001(8) 0.0015(8) -0.0056(8) C3 0.0255(10) 0.0165(11) 0.0123(9) 0.0001(8) -0.0011(8) 0.0002(8) C4 0.0208(10) 0.0183(10) 0.0115(9) -0.0001(8) 0.0029(7) 0.0025(8) C5 0.0188(9) 0.0190(10) 0.0101(9) 0.0024(7) -0.0005(7) 0.0007(8) C6 0.0169(9) 0.0186(10) 0.0118(9) 0.0023(8) 0.0012(7) 0.0013(8) C7 0.0229(10) 0.0187(10) 0.0104(9) 0.0030(8) 0.0023(7) 0.0007(8) C8 0.0225(10) 0.0179(10) 0.0118(9) -0.0025(8) 0.0016(7) -0.0021(8) C9 0.0170(10) 0.0210(11) 0.0165(10) 0.0055(8) 0.0040(8) -0.0048(8) C10 0.0177(9) 0.0168(10) 0.0151(9) 0.0018(8) 0.0018(7) 0.0011(8) C11 0.0206(10) 0.0216(11) 0.0239(11) 0.0056(8) 0.0061(8) 0.0043(8) C12 0.0181(9) 0.0159(10) 0.0166(9) -0.0008(8) 0.0010(7) -0.0009(8) C13 0.0190(10) 0.0192(10) 0.0166(9) 0.0008(8) 0.0040(7) 0.0003(8) C14 0.0170(9) 0.0166(10) 0.0126(9) 0.0012(8) 0.0011(7) -0.0011(8) C15 0.0188(9) 0.0171(10) 0.0128(9) 0.0000(8) 0.0022(7) -0.0008(8) C16 0.0222(10) 0.0174(10) 0.0137(9) 0.0004(8) 0.0048(8) 0.0002(8) C17 0.0236(10) 0.0264(12) 0.0193(10) 0.0051(9) 0.0065(8) 0.0064(9) C18 0.0240(10) 0.0224(11) 0.0175(10) 0.0005(8) 0.0035(8) 0.0005(9) C19 0.0279(11) 0.0237(12) 0.0193(10) 0.0037(9) 0.0016(8) 0.0029(9) C20 0.0528(16) 0.0254(13) 0.0501(16) 0.0082(11) -0.0041(12) -0.0062(11) C21 0.0415(14) 0.0376(14) 0.0317(13) 0.0068(11) -0.0002(10) 0.0156(11) C22 0.0219(10) 0.0232(12) 0.0307(12) 0.0006(9) 0.0031(9) -0.0020(9) C23 0.0276(12) 0.0343(14) 0.0387(13) 0.0035(11) 0.0099(10) 0.0055(10) C24 0.0310(11) 0.0197(11) 0.0251(11) 0.0017(9) 0.0023(9) -0.0067(9) C25 0.0202(10) 0.0181(10) 0.0196(10) -0.0024(8) 0.0028(8) -0.0004(8) C26 0.0229(11) 0.0299(12) 0.0293(12) 0.0027(10) 0.0042(9) 0.0056(9) C27 0.0220(10) 0.0274(12) 0.0253(11) 0.0024(9) 0.0081(8) -0.0006(9) C28 0.0232(10) 0.0232(11) 0.0208(10) 0.0008(9) 0.0009(8) -0.0050(9) O1 0.0187(7) 0.0214(8) 0.0218(7) 0.0013(6) 0.0056(6) 0.0040(6) O2 0.0304(8) 0.0396(10) 0.0263(8) 0.0028(7) 0.0024(6) 0.0045(7) O3 0.0274(8) 0.0150(7) 0.0232(7) -0.0014(6) 0.0026(6) -0.0030(6) O4 0.0249(7) 0.0179(7) 0.0215(7) 0.0005(6) 0.0074(6) 0.0010(6) O5 0.0254(8) 0.0315(9) 0.0198(7) 0.0075(6) -0.0046(6) -0.0025(6) Cl1 0.0369(3) 0.0252(3) 0.0146(2) -0.0050(2) 0.00170(19) -0.0072(2) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag C1 C2 1.376(3) . ? C1 O1 1.395(2) . ? C1 C6 1.400(3) . ? C2 C3 1.383(3) . ? C2 H2 0.9500 . ? C3 O3 1.359(2) . ? C3 C4 1.395(3) . ? C4 C5 1.377(3) . ? C4 H4 0.9500 . ? C5 C6 1.419(2) . ? C5 C10 1.525(2) . ? C6 C7 1.474(3) . ? C7 O4 1.214(2) . ? C7 C8 1.561(3) . ? C8 C9 1.521(3) . ? C8 C15 1.579(2) . ? C8 Cl1 1.7640(18) . ? C9 O5 1.202(2) . ? C9 C10 1.527(3) . ? C10 C11 1.529(2) . ? C10 C14 1.578(3) . ? C11 C12 1.520(2) . ? C11 H11A 0.9900 . ? C11 H11B 0.9900 . ? C12 C25 1.331(2) . ? C12 C13 1.516(3) . ? C13 C14 1.545(2) . ? C13 H13A 0.9900 . ? C13 H13B 0.9900 . ? C14 C15 1.568(3) . ? C14 H14 1.0000 . ? C15 C28 1.530(3) . ? C15 C16 1.532(3) . ? C16 C17 1.531(2) . ? C16 H16A 0.9900 . ? C16 H16B 0.9900 . ? C17 C18 1.501(3) . ? C17 H17A 0.9900 . ? C17 H17B 0.9900 . ? C18 C19 1.325(3) . ? C18 H18 0.9500 . ? C19 C20 1.496(3) . ? C19 C21 1.509(3) . ? C20 H20A 0.9800 . ? C20 H20B 0.9800 . ? C20 H20C 0.9800 . ? C21 H21A 0.9800 . ? C21 H21B 0.9800 . ? C21 H21C 0.9800 . ? C22 O2 1.199(2) . ? C22 O1 1.365(2) . ? C22 C23 1.488(3) . ? C23 H23A 0.9800 . ? C23 H23B 0.9800 . ? C23 H23C 0.9800 . ? C24 O3 1.439(2) . ? C24 H24A 0.9800 . ? C24 H24B 0.9800 . ? C24 H24C 0.9800 . ? C25 C26 1.504(3) . ? C25 C27 1.506(3) . ? C26 H26A 0.9800 . ? C26 H26B 0.9800 . ? C26 H26C 0.9800 . ? C27 H27A 0.9800 . ? C27 H27B 0.9800 . ? C27 H27C 0.9800 . ? C28 H28A 0.9800 . ? C28 H28B 0.9800 . ? C28 H28C 0.9800 . ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag C2 C1 O1 116.02(16) . . ? C2 C1 C6 122.84(17) . . ? O1 C1 C6 120.99(17) . . ? C1 C2 C3 118.43(17) . . ? C1 C2 H2 120.8 . . ? C3 C2 H2 120.8 . . ? O3 C3 C2 124.12(17) . . ? O3 C3 C4 115.14(16) . . ? C2 C3 C4 120.74(17) . . ? C5 C4 C3 120.56(17) . . ? C5 C4 H4 119.7 . . ? C3 C4 H4 119.7 . . ? C4 C5 C6 119.96(17) . . ? C4 C5 C10 123.48(16) . . ? C6 C5 C10 116.56(16) . . ? C1 C6 C5 117.38(17) . . ? C1 C6 C7 121.89(16) . . ? C5 C6 C7 120.55(16) . . ? O4 C7 C6 124.30(17) . . ? O4 C7 C8 119.43(17) . . ? C6 C7 C8 116.23(15) . . ? C9 C8 C7 108.46(15) . . ? C9 C8 C15 100.08(14) . . ? C7 C8 C15 111.60(15) . . ? C9 C8 Cl1 114.01(13) . . ? C7 C8 Cl1 108.44(12) . . ? C15 C8 Cl1 114.01(13) . . ? O5 C9 C8 128.63(18) . . ? O5 C9 C10 128.16(17) . . ? C8 C9 C10 103.21(15) . . ? C5 C10 C9 101.11(13) . . ? C5 C10 C11 117.76(16) . . ? C9 C10 C11 114.31(16) . . ? C5 C10 C14 111.13(15) . . ? C9 C10 C14 103.07(14) . . ? C11 C10 C14 108.42(14) . . ? C12 C11 C10 105.98(15) . . ? C12 C11 H11A 110.5 . . ? C10 C11 H11A 110.5 . . ? C12 C11 H11B 110.5 . . ? C10 C11 H11B 110.5 . . ? H11A C11 H11B 108.7 . . ? C25 C12 C13 125.72(17) . . ? C25 C12 C11 124.96(18) . . ? C13 C12 C11 109.20(15) . . ? C12 C13 C14 107.08(15) . . ? C12 C13 H13A 110.3 . . ? C14 C13 H13A 110.3 . . ? C12 C13 H13B 110.3 . . ? C14 C13 H13B 110.3 . . ? H13A C13 H13B 108.6 . . ? C13 C14 C15 117.94(15) . . ? C13 C14 C10 105.50(14) . . ? C15 C14 C10 106.72(14) . . ? C13 C14 H14 108.8 . . ? C15 C14 H14 108.8 . . ? C10 C14 H14 108.8 . . ? C28 C15 C16 111.93(15) . . ? C28 C15 C14 112.53(15) . . ? C16 C15 C14 113.01(15) . . ? C28 C15 C8 108.43(15) . . ? C16 C15 C8 110.66(14) . . ? C14 C15 C8 99.53(14) . . ? C17 C16 C15 115.18(15) . . ? C17 C16 H16A 108.5 . . ? C15 C16 H16A 108.5 . . ? C17 C16 H16B 108.5 . . ? C15 C16 H16B 108.5 . . ? H16A C16 H16B 107.5 . . ? C18 C17 C16 111.57(15) . . ? C18 C17 H17A 109.3 . . ? C16 C17 H17A 109.3 . . ? C18 C17 H17B 109.3 . . ? C16 C17 H17B 109.3 . . ? H17A C17 H17B 108.0 . . ? C19 C18 C17 129.1(2) . . ? C19 C18 H18 115.5 . . ? C17 C18 H18 115.5 . . ? C18 C19 C20 124.9(2) . . ? C18 C19 C21 120.8(2) . . ? C20 C19 C21 114.28(19) . . ? C19 C20 H20A 109.5 . . ? C19 C20 H20B 109.5 . . ? H20A C20 H20B 109.5 . . ? C19 C20 H20C 109.5 . . ? H20A C20 H20C 109.5 . . ? H20B C20 H20C 109.5 . . ? C19 C21 H21A 109.5 . . ? C19 C21 H21B 109.5 . . ? H21A C21 H21B 109.5 . . ? C19 C21 H21C 109.5 . . ? H21A C21 H21C 109.5 . . ? H21B C21 H21C 109.5 . . ? O2 C22 O1 122.97(18) . . ? O2 C22 C23 127.1(2) . . ? O1 C22 C23 109.95(18) . . ? C22 C23 H23A 109.5 . . ? C22 C23 H23B 109.5 . . ? H23A C23 H23B 109.5 . . ? C22 C23 H23C 109.5 . . ? H23A C23 H23C 109.5 . . ? H23B C23 H23C 109.5 . . ? O3 C24 H24A 109.5 . . ? O3 C24 H24B 109.5 . . ? H24A C24 H24B 109.5 . . ? O3 C24 H24C 109.5 . . ? H24A C24 H24C 109.5 . . ? H24B C24 H24C 109.5 . . ? C12 C25 C26 122.86(18) . . ? C12 C25 C27 122.76(18) . . ? C26 C25 C27 114.37(16) . . ? C25 C26 H26A 109.5 . . ? C25 C26 H26B 109.5 . . ? H26A C26 H26B 109.5 . . ? C25 C26 H26C 109.5 . . ? H26A C26 H26C 109.5 . . ? H26B C26 H26C 109.5 . . ? C25 C27 H27A 109.5 . . ? C25 C27 H27B 109.5 . . ? H27A C27 H27B 109.5 . . ? C25 C27 H27C 109.5 . . ? H27A C27 H27C 109.5 . . ? H27B C27 H27C 109.5 . . ? C15 C28 H28A 109.5 . . ? C15 C28 H28B 109.5 . . ? H28A C28 H28B 109.5 . . ? C15 C28 H28C 109.5 . . ? H28A C28 H28C 109.5 . . ? H28B C28 H28C 109.5 . . ? C22 O1 C1 115.99(14) . . ? C3 O3 C24 117.43(15) . . ? _diffrn_measured_fraction_theta_max 0.906 _diffrn_reflns_theta_full 25.00 _diffrn_measured_fraction_theta_full 0.999 _refine_diff_density_max 0.326 _refine_diff_density_min -0.262 _refine_diff_density_rms 0.055