data_c2 _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C30 H48 O5' _chemical_formula_weight 488.68 _chemical_absolute_configuration none 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' _symmetry_cell_setting Monoclinic _symmetry_space_group_name_H-M C2 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y, -z' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z' _cell_length_a 31.391(14) _cell_length_b 7.212(3) _cell_length_c 12.407(5) _cell_angle_alpha 90.00 _cell_angle_beta 103.261(6) _cell_angle_gamma 90.00 _cell_volume 2734(2) _cell_formula_units_Z 4 _cell_measurement_temperature 296(2) _cell_measurement_reflns_used 603 _cell_measurement_theta_min 2.67 _cell_measurement_theta_max 16.85 _exptl_crystal_description block _exptl_crystal_colour colorless _exptl_crystal_size_max 0.32 _exptl_crystal_size_mid 0.30 _exptl_crystal_size_min 0.26 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.187 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1072 _exptl_absorpt_coefficient_mu 0.079 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.9753 _exptl_absorpt_correction_T_max 0.9798 _exptl_absorpt_process_details SADABS _exptl_special_details ; ? ; _diffrn_ambient_temperature 296(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-II CCD' _diffrn_measurement_method '\f and \w scans' _diffrn_detector_area_resol_mean ? _diffrn_reflns_number 6524 _diffrn_reflns_av_R_equivalents 0.0428 _diffrn_reflns_av_sigmaI/netI 0.1226 _diffrn_reflns_limit_h_min -24 _diffrn_reflns_limit_h_max 37 _diffrn_reflns_limit_k_min -8 _diffrn_reflns_limit_k_max 8 _diffrn_reflns_limit_l_min -14 _diffrn_reflns_limit_l_max 12 _diffrn_reflns_theta_min 2.38 _diffrn_reflns_theta_max 25.19 _reflns_number_total 4752 _reflns_number_gt 2340 _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^)+(0.0792P)^2^+0.0000P] 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 mixed _refine_ls_extinction_method SHELXL _refine_ls_extinction_coef 0.0037(9) _refine_ls_extinction_expression 'Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^' _refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881' _refine_ls_abs_structure_Flack 1(2) _refine_ls_number_reflns 4752 _refine_ls_number_parameters 333 _refine_ls_number_restraints 2 _refine_ls_R_factor_all 0.1492 _refine_ls_R_factor_gt 0.0649 _refine_ls_wR_factor_ref 0.1886 _refine_ls_wR_factor_gt 0.1406 _refine_ls_goodness_of_fit_ref 0.948 _refine_ls_restrained_S_all 0.947 _refine_ls_shift/su_max 0.000 _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 0.39430(17) 0.4896(8) 0.4609(4) 0.0671(16) Uani 1 1 d . . . H1A H 0.3966 0.5401 0.3900 0.081 Uiso 1 1 calc R . . H1B H 0.3717 0.5585 0.4854 0.081 Uiso 1 1 calc R . . C2 C 0.43759(17) 0.5175(9) 0.5439(4) 0.0759(17) Uani 1 1 d . . . H2A H 0.4606 0.4534 0.5184 0.091 Uiso 1 1 calc R . . H2B H 0.4447 0.6485 0.5495 0.091 Uiso 1 1 calc R . . C3 C 0.43522(17) 0.4444(8) 0.6564(4) 0.0677(16) Uani 1 1 d . . . H3 H 0.4634 0.4650 0.7087 0.081 Uiso 1 1 calc R . . C4 C 0.42433(15) 0.2373(8) 0.6522(4) 0.0581(14) Uani 1 1 d . . . C5 C 0.38204(15) 0.2026(7) 0.5624(4) 0.0517(12) Uani 1 1 d . . . H5 H 0.3590 0.2673 0.5890 0.062 Uiso 1 1 calc R . . C6 C 0.36812(17) 0.0008(8) 0.5535(5) 0.0735(17) Uani 1 1 d . . . H6A H 0.3610 -0.0367 0.6224 0.088 Uiso 1 1 calc R . . H6B H 0.3925 -0.0746 0.5435 0.088 Uiso 1 1 calc R . . C7 C 0.32900(16) -0.0364(8) 0.4589(5) 0.0660(15) Uani 1 1 d . . . H7 H 0.3160 -0.1529 0.4549 0.079 Uiso 1 1 calc R . . C8 C 0.31220(15) 0.0862(7) 0.3818(4) 0.0521(13) Uani 1 1 d . . . C9 C 0.33096(15) 0.2802(7) 0.3828(4) 0.0520(13) Uani 1 1 d . . . H9 H 0.3153 0.3561 0.4266 0.062 Uiso 1 1 calc R . . C10 C 0.38039(15) 0.2864(7) 0.4452(4) 0.0551(14) Uani 1 1 d . . . C11 C 0.32147(16) 0.3671(8) 0.2673(4) 0.0654(15) Uani 1 1 d . . . H11A H 0.3308 0.4956 0.2742 0.078 Uiso 1 1 calc R . . H11B H 0.3389 0.3038 0.2234 0.078 Uiso 1 1 calc R . . C12 C 0.27307(15) 0.3601(8) 0.2045(4) 0.0605(14) Uani 1 1 d . . . H12A H 0.2599 0.4800 0.2109 0.073 Uiso 1 1 calc R . . H12B H 0.2718 0.3387 0.1266 0.073 Uiso 1 1 calc R . . C13 C 0.24586(14) 0.2109(7) 0.2452(3) 0.0473(12) Uani 1 1 d . . . C14 C 0.27505(15) 0.0369(7) 0.2850(4) 0.0557(13) Uani 1 1 d . . . C15 C 0.24124(15) -0.1025(7) 0.3048(4) 0.0642(15) Uani 1 1 d . . . H15A H 0.2347 -0.0830 0.3766 0.077 Uiso 1 1 calc R . . H15B H 0.2516 -0.2284 0.3011 0.077 Uiso 1 1 calc R . . C16 C 0.20043(16) -0.0652(7) 0.2104(4) 0.0673(15) Uani 1 1 d . . . H16A H 0.1743 -0.0623 0.2395 0.081 Uiso 1 1 calc R . . H16B H 0.1971 -0.1621 0.1549 0.081 Uiso 1 1 calc R . . C17 C 0.20751(15) 0.1258(6) 0.1587(4) 0.0526(13) Uani 1 1 d . . . H17 H 0.2181 0.1015 0.0916 0.063 Uiso 1 1 calc R . . C18 C 0.22789(15) 0.2870(7) 0.3430(4) 0.0586(14) Uani 1 1 d . . . H18A H 0.2142 0.4051 0.3231 0.088 Uiso 1 1 calc R . . H18B H 0.2515 0.3013 0.4070 0.088 Uiso 1 1 calc R . . H18C H 0.2068 0.2018 0.3595 0.088 Uiso 1 1 calc R . . C19 C 0.40804(15) 0.1801(9) 0.3791(4) 0.0751(17) Uani 1 1 d . . . H19A H 0.4031 0.2303 0.3056 0.113 Uiso 1 1 calc R . . H19B H 0.3999 0.0516 0.3752 0.113 Uiso 1 1 calc R . . H19C H 0.4384 0.1918 0.4150 0.113 Uiso 1 1 calc R . . C20 C 0.16469(15) 0.2341(7) 0.1242(4) 0.0511(12) Uani 1 1 d . . . H20 H 0.1516 0.2480 0.1883 0.061 Uiso 1 1 calc R . . C22 C 0.13249(16) 0.1355(7) 0.0321(4) 0.0594(14) Uani 1 1 d . . . H22A H 0.1281 0.0097 0.0550 0.071 Uiso 1 1 calc R . . H22B H 0.1445 0.1290 -0.0333 0.071 Uiso 1 1 calc R . . C23 C 0.08878(16) 0.2360(7) 0.0037(4) 0.0515(13) Uani 1 1 d . . . C24 C 0.0940(2) 0.4450(8) -0.0048(5) 0.0718(16) Uani 1 1 d . . . C21 C 0.17228(17) 0.4229(7) 0.0806(4) 0.0655(15) Uani 1 1 d . . . H21A H 0.1889 0.4966 0.1412 0.079 Uiso 1 1 calc R . . H21B H 0.1900 0.4091 0.0265 0.079 Uiso 1 1 calc R . . C25 C 0.05803(17) 0.1658(7) -0.1045(4) 0.0617(14) Uani 1 1 d . . . C26 C 0.0741(2) 0.2209(13) -0.2068(4) 0.109(3) Uani 1 1 d . . . H26A H 0.0523 0.1892 -0.2721 0.163 Uiso 1 1 calc R . . H26B H 0.1008 0.1562 -0.2071 0.163 Uiso 1 1 calc R . . H26C H 0.0793 0.3521 -0.2057 0.163 Uiso 1 1 calc R . . C27 C 0.0504(2) -0.0385(9) -0.0993(7) 0.115(3) Uani 1 1 d . . . H27A H 0.0392 -0.0662 -0.0353 0.172 Uiso 1 1 calc R . . H27B H 0.0774 -0.1033 -0.0946 0.172 Uiso 1 1 calc R . . H27C H 0.0295 -0.0770 -0.1648 0.172 Uiso 1 1 calc R . . C29 C 0.46483(16) 0.1275(9) 0.6388(5) 0.0807(18) Uani 1 1 d . . . H29B H 0.4888 0.1526 0.7005 0.121 Uiso 1 1 calc R . . H29A H 0.4726 0.1641 0.5714 0.121 Uiso 1 1 calc R . . H29C H 0.4583 -0.0028 0.6361 0.121 Uiso 1 1 calc R . . C28 C 0.41609(18) 0.1801(10) 0.7656(4) 0.0855(19) Uani 1 1 d . . . H28A H 0.3892 0.2346 0.7747 0.128 Uiso 1 1 calc R . . H28B H 0.4399 0.2225 0.8236 0.128 Uiso 1 1 calc R . . H28C H 0.4140 0.0475 0.7690 0.128 Uiso 1 1 calc R . . C30 C 0.29507(17) -0.0440(9) 0.1910(5) 0.0837(19) Uani 1 1 d . . . H30A H 0.3133 -0.1481 0.2189 0.126 Uiso 1 1 calc R . . H30B H 0.3122 0.0496 0.1658 0.126 Uiso 1 1 calc R . . H30C H 0.2719 -0.0833 0.1305 0.126 Uiso 1 1 calc R . . O1 O 0.40176(13) 0.5499(7) 0.6908(3) 0.0923(14) Uani 1 1 d . . . H1 H 0.4108 0.5841 0.7550 0.138 Uiso 1 1 calc R . . O4 O 0.06917(13) 0.2080(7) 0.0941(3) 0.0800(12) Uani 1 1 d . . . O5 O 0.01556(12) 0.2511(6) -0.1146(3) 0.0679(10) Uani 1 1 d D . . O3 O 0.06393(16) 0.5449(6) -0.0414(5) 0.130(2) Uani 1 1 d . . . O2 O 0.13294(14) 0.5228(5) 0.0300(3) 0.0809(12) Uani 1 1 d . . . H4 H 0.042(3) 0.168(18) 0.086(8) 0.24(5) Uiso 1 1 d . . . H5B H 0.021(2) 0.370(6) -0.106(7) 0.16(4) Uiso 1 1 d 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 0.066(4) 0.072(4) 0.060(3) 0.000(3) 0.007(3) -0.019(3) C2 0.063(4) 0.075(4) 0.081(4) -0.009(3) -0.001(3) -0.018(3) C3 0.051(3) 0.080(4) 0.062(4) -0.006(3) -0.007(3) 0.005(3) C4 0.044(3) 0.070(4) 0.057(3) 0.001(3) 0.004(2) 0.003(3) C5 0.052(3) 0.056(3) 0.049(3) 0.008(3) 0.015(2) -0.001(3) C6 0.059(3) 0.073(4) 0.083(4) 0.018(3) 0.003(3) -0.007(3) C7 0.054(3) 0.063(4) 0.076(4) 0.003(3) 0.005(3) -0.010(3) C8 0.051(3) 0.055(3) 0.051(3) 0.005(3) 0.013(2) -0.003(3) C9 0.052(3) 0.062(3) 0.044(3) -0.002(2) 0.013(2) -0.008(2) C10 0.053(3) 0.062(3) 0.054(3) -0.003(3) 0.018(3) -0.012(2) C11 0.059(3) 0.080(4) 0.052(3) 0.007(3) 0.002(3) -0.022(3) C12 0.065(3) 0.065(3) 0.050(3) 0.006(3) 0.012(3) -0.008(3) C13 0.049(3) 0.046(3) 0.047(3) -0.012(2) 0.012(2) -0.008(3) C14 0.052(3) 0.055(3) 0.060(3) -0.007(3) 0.014(3) -0.001(3) C15 0.056(3) 0.042(3) 0.089(4) 0.002(3) 0.006(3) -0.008(3) C16 0.066(4) 0.053(3) 0.077(4) -0.003(3) 0.004(3) -0.012(3) C17 0.048(3) 0.054(3) 0.055(3) -0.009(3) 0.011(2) -0.001(2) C18 0.060(3) 0.065(4) 0.052(3) -0.006(3) 0.013(3) -0.001(3) C19 0.058(3) 0.104(5) 0.066(3) -0.019(3) 0.020(3) -0.002(3) C20 0.056(3) 0.054(3) 0.044(3) -0.007(2) 0.013(2) -0.005(3) C22 0.069(3) 0.051(3) 0.055(3) -0.005(3) 0.007(3) -0.002(3) C23 0.058(3) 0.052(3) 0.045(3) 0.001(2) 0.011(3) 0.002(3) C24 0.078(4) 0.060(4) 0.070(4) -0.011(3) 0.000(3) -0.007(4) C21 0.068(4) 0.059(4) 0.067(4) 0.007(3) 0.010(3) -0.004(3) C25 0.058(3) 0.065(4) 0.056(3) 0.001(3) -0.001(3) 0.008(3) C26 0.090(4) 0.185(8) 0.052(3) -0.009(5) 0.018(3) 0.023(5) C27 0.089(5) 0.077(5) 0.148(6) -0.027(4) -0.036(5) -0.007(4) C29 0.055(3) 0.090(5) 0.091(4) -0.008(4) 0.005(3) 0.011(3) C28 0.081(4) 0.111(5) 0.060(4) 0.001(4) 0.006(3) 0.008(4) C30 0.064(4) 0.106(5) 0.081(4) -0.032(4) 0.017(3) 0.011(3) O1 0.089(3) 0.104(3) 0.071(3) -0.027(3) -0.008(2) 0.030(3) O4 0.070(3) 0.121(4) 0.051(2) 0.020(2) 0.0165(19) 0.013(3) O5 0.055(2) 0.079(3) 0.067(2) 0.007(2) 0.0082(18) 0.007(2) O3 0.097(4) 0.066(3) 0.196(6) -0.002(3) -0.032(3) 0.019(3) O2 0.083(3) 0.059(2) 0.092(3) 0.008(2) 0.003(2) -0.006(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 1.518(6) . ? C1 C10 1.529(7) . ? C1 H1A 0.9700 . ? C1 H1B 0.9700 . ? C2 C3 1.510(7) . ? C2 H2A 0.9700 . ? C2 H2B 0.9700 . ? C3 O1 1.439(6) . ? C3 C4 1.530(8) . ? C3 H3 0.9800 . ? C4 C29 1.539(7) . ? C4 C28 1.545(7) . ? C4 C5 1.545(6) . ? C5 C6 1.516(7) . ? C5 C10 1.565(6) . ? C5 H5 0.9800 . ? C6 C7 1.516(7) . ? C6 H6A 0.9700 . ? C6 H6B 0.9700 . ? C7 C8 1.320(7) . ? C7 H7 0.9300 . ? C8 C9 1.517(7) . ? C8 C14 1.512(7) . ? C9 C11 1.530(6) . ? C9 C10 1.568(6) . ? C9 H9 0.9800 . ? C10 C19 1.530(6) . ? C11 C12 1.541(6) . ? C11 H11A 0.9700 . ? C11 H11B 0.9700 . ? C12 C13 1.529(7) . ? C12 H12A 0.9700 . ? C12 H12B 0.9700 . ? C13 C14 1.565(7) . ? C13 C18 1.551(6) . ? C13 C17 1.545(6) . ? C14 C15 1.522(7) . ? C14 C30 1.559(7) . ? C15 C16 1.548(6) . ? C15 H15A 0.9700 . ? C15 H15B 0.9700 . ? C16 C17 1.557(7) . ? C16 H16A 0.9700 . ? C16 H16B 0.9700 . ? C17 C20 1.528(6) . ? C17 H17 0.9800 . ? C18 H18A 0.9600 . ? C18 H18B 0.9600 . ? C18 H18C 0.9600 . ? C19 H19A 0.9600 . ? C19 H19B 0.9600 . ? C19 H19C 0.9600 . ? C20 C21 1.504(7) . ? C20 C22 1.518(6) . ? C20 H20 0.9800 . ? C22 C23 1.520(6) . ? C22 H22A 0.9700 . ? C22 H22B 0.9700 . ? C23 O4 1.412(6) . ? C23 C24 1.523(8) . ? C23 C25 1.548(6) . ? C24 O3 1.192(6) . ? C24 O2 1.323(6) . ? C21 O2 1.443(6) . ? C21 H21A 0.9700 . ? C21 H21B 0.9700 . ? C25 O5 1.448(6) . ? C25 C27 1.496(8) . ? C25 C26 1.521(8) . ? C26 H26A 0.9600 . ? C26 H26B 0.9600 . ? C26 H26C 0.9600 . ? C27 H27A 0.9600 . ? C27 H27B 0.9600 . ? C27 H27C 0.9600 . ? C29 H29B 0.9600 . ? C29 H29A 0.9600 . ? C29 H29C 0.9600 . ? C28 H28A 0.9600 . ? C28 H28B 0.9600 . ? C28 H28C 0.9600 . ? C30 H30A 0.9600 . ? C30 H30B 0.9600 . ? C30 H30C 0.9600 . ? O1 H1 0.8200 . ? O4 H4 0.90(10) . ? O5 H5B 0.87(4) . ? 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 C10 113.5(5) . . ? C2 C1 H1A 108.9 . . ? C10 C1 H1A 108.9 . . ? C2 C1 H1B 108.9 . . ? C10 C1 H1B 108.9 . . ? H1A C1 H1B 107.7 . . ? C3 C2 C1 110.8(4) . . ? C3 C2 H2A 109.5 . . ? C1 C2 H2A 109.5 . . ? C3 C2 H2B 109.5 . . ? C1 C2 H2B 109.5 . . ? H2A C2 H2B 108.1 . . ? O1 C3 C2 106.5(5) . . ? O1 C3 C4 110.7(5) . . ? C2 C3 C4 111.5(5) . . ? O1 C3 H3 109.3 . . ? C2 C3 H3 109.3 . . ? C4 C3 H3 109.3 . . ? C3 C4 C29 108.8(4) . . ? C3 C4 C28 108.2(5) . . ? C29 C4 C28 106.0(4) . . ? C3 C4 C5 109.3(4) . . ? C29 C4 C5 115.7(4) . . ? C28 C4 C5 108.5(4) . . ? C6 C5 C4 113.2(4) . . ? C6 C5 C10 110.8(4) . . ? C4 C5 C10 116.5(4) . . ? C6 C5 H5 105.0 . . ? C4 C5 H5 105.0 . . ? C10 C5 H5 105.0 . . ? C5 C6 C7 113.3(5) . . ? C5 C6 H6A 108.9 . . ? C7 C6 H6A 108.9 . . ? C5 C6 H6B 108.9 . . ? C7 C6 H6B 108.9 . . ? H6A C6 H6B 107.7 . . ? C8 C7 C6 124.1(5) . . ? C8 C7 H7 118.0 . . ? C6 C7 H7 118.0 . . ? C7 C8 C9 121.5(5) . . ? C7 C8 C14 121.7(5) . . ? C9 C8 C14 116.8(4) . . ? C8 C9 C11 112.3(4) . . ? C8 C9 C10 111.6(4) . . ? C11 C9 C10 114.1(4) . . ? C8 C9 H9 106.0 . . ? C11 C9 H9 106.0 . . ? C10 C9 H9 106.0 . . ? C19 C10 C1 111.6(4) . . ? C19 C10 C5 113.8(4) . . ? C1 C10 C5 107.7(4) . . ? C19 C10 C9 109.9(4) . . ? C1 C10 C9 108.2(4) . . ? C5 C10 C9 105.4(3) . . ? C12 C11 C9 114.7(4) . . ? C12 C11 H11A 108.6 . . ? C9 C11 H11A 108.6 . . ? C12 C11 H11B 108.6 . . ? C9 C11 H11B 108.6 . . ? H11A C11 H11B 107.6 . . ? C13 C12 C11 114.6(4) . . ? C13 C12 H12A 108.6 . . ? C11 C12 H12A 108.6 . . ? C13 C12 H12B 108.6 . . ? C11 C12 H12B 108.6 . . ? H12A C12 H12B 107.6 . . ? C12 C13 C14 109.7(4) . . ? C12 C13 C18 109.9(4) . . ? C14 C13 C18 109.2(4) . . ? C12 C13 C17 117.1(4) . . ? C14 C13 C17 101.9(4) . . ? C18 C13 C17 108.6(4) . . ? C8 C14 C15 117.8(4) . . ? C8 C14 C13 110.6(4) . . ? C15 C14 C13 101.6(4) . . ? C8 C14 C30 108.2(4) . . ? C15 C14 C30 106.8(4) . . ? C13 C14 C30 111.8(4) . . ? C14 C15 C16 104.5(4) . . ? C14 C15 H15A 110.9 . . ? C16 C15 H15A 110.9 . . ? C14 C15 H15B 110.9 . . ? C16 C15 H15B 110.9 . . ? H15A C15 H15B 108.9 . . ? C15 C16 C17 107.1(4) . . ? C15 C16 H16A 110.3 . . ? C17 C16 H16A 110.3 . . ? C15 C16 H16B 110.3 . . ? C17 C16 H16B 110.3 . . ? H16A C16 H16B 108.6 . . ? C20 C17 C13 119.1(4) . . ? C20 C17 C16 111.6(4) . . ? C13 C17 C16 103.2(4) . . ? C20 C17 H17 107.5 . . ? C13 C17 H17 107.5 . . ? C16 C17 H17 107.5 . . ? C13 C18 H18A 109.5 . . ? C13 C18 H18B 109.5 . . ? H18A C18 H18B 109.5 . . ? C13 C18 H18C 109.5 . . ? H18A C18 H18C 109.5 . . ? H18B C18 H18C 109.5 . . ? C10 C19 H19A 109.5 . . ? C10 C19 H19B 109.5 . . ? H19A C19 H19B 109.5 . . ? C10 C19 H19C 109.5 . . ? H19A C19 H19C 109.5 . . ? H19B C19 H19C 109.5 . . ? C21 C20 C22 106.6(4) . . ? C21 C20 C17 111.2(4) . . ? C22 C20 C17 111.3(4) . . ? C21 C20 H20 109.2 . . ? C22 C20 H20 109.2 . . ? C17 C20 H20 109.2 . . ? C20 C22 C23 111.1(4) . . ? C20 C22 H22A 109.4 . . ? C23 C22 H22A 109.4 . . ? C20 C22 H22B 109.4 . . ? C23 C22 H22B 109.4 . . ? H22A C22 H22B 108.0 . . ? O4 C23 C24 105.7(4) . . ? O4 C23 C22 106.4(4) . . ? C24 C23 C22 112.4(5) . . ? O4 C23 C25 110.1(4) . . ? C24 C23 C25 108.6(4) . . ? C22 C23 C25 113.3(4) . . ? O3 C24 O2 117.4(5) . . ? O3 C24 C23 122.4(6) . . ? O2 C24 C23 120.2(5) . . ? O2 C21 C20 114.7(4) . . ? O2 C21 H21A 108.6 . . ? C20 C21 H21A 108.6 . . ? O2 C21 H21B 108.6 . . ? C20 C21 H21B 108.6 . . ? H21A C21 H21B 107.6 . . ? O5 C25 C27 105.6(5) . . ? O5 C25 C26 107.0(4) . . ? C27 C25 C26 112.4(6) . . ? O5 C25 C23 108.3(4) . . ? C27 C25 C23 111.1(5) . . ? C26 C25 C23 112.2(5) . . ? 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 . . ? C4 C29 H29B 109.5 . . ? C4 C29 H29A 109.5 . . ? H29B C29 H29A 109.5 . . ? C4 C29 H29C 109.5 . . ? H29B C29 H29C 109.5 . . ? H29A C29 H29C 109.5 . . ? C4 C28 H28A 109.5 . . ? C4 C28 H28B 109.5 . . ? H28A C28 H28B 109.5 . . ? C4 C28 H28C 109.5 . . ? H28A C28 H28C 109.5 . . ? H28B C28 H28C 109.5 . . ? C14 C30 H30A 109.5 . . ? C14 C30 H30B 109.5 . . ? H30A C30 H30B 109.5 . . ? C14 C30 H30C 109.5 . . ? H30A C30 H30C 109.5 . . ? H30B C30 H30C 109.5 . . ? C3 O1 H1 109.5 . . ? C23 O4 H4 123(7) . . ? C25 O5 H5B 106(5) . . ? C24 O2 C21 124.3(4) . . ? 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_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag C10 C1 C2 C3 -59.8(6) . . . . ? C1 C2 C3 O1 -61.3(6) . . . . ? C1 C2 C3 C4 59.5(6) . . . . ? O1 C3 C4 C29 -168.5(4) . . . . ? C2 C3 C4 C29 73.1(5) . . . . ? O1 C3 C4 C28 -53.7(5) . . . . ? C2 C3 C4 C28 -172.1(4) . . . . ? O1 C3 C4 C5 64.3(5) . . . . ? C2 C3 C4 C5 -54.1(6) . . . . ? C3 C4 C5 C6 -178.9(5) . . . . ? C29 C4 C5 C6 57.8(6) . . . . ? C28 C4 C5 C6 -61.1(6) . . . . ? C3 C4 C5 C10 50.8(6) . . . . ? C29 C4 C5 C10 -72.5(6) . . . . ? C28 C4 C5 C10 168.6(4) . . . . ? C4 C5 C6 C7 -174.9(4) . . . . ? C10 C5 C6 C7 -41.8(6) . . . . ? C5 C6 C7 C8 9.2(8) . . . . ? C6 C7 C8 C9 -0.8(8) . . . . ? C6 C7 C8 C14 175.8(5) . . . . ? C7 C8 C9 C11 154.9(5) . . . . ? C14 C8 C9 C11 -21.8(6) . . . . ? C7 C8 C9 C10 25.3(7) . . . . ? C14 C8 C9 C10 -151.4(4) . . . . ? C2 C1 C10 C19 -73.2(5) . . . . ? C2 C1 C10 C5 52.3(6) . . . . ? C2 C1 C10 C9 165.8(4) . . . . ? C6 C5 C10 C19 -56.4(5) . . . . ? C4 C5 C10 C19 75.0(5) . . . . ? C6 C5 C10 C1 179.4(4) . . . . ? C4 C5 C10 C1 -49.2(6) . . . . ? C6 C5 C10 C9 64.1(5) . . . . ? C4 C5 C10 C9 -164.6(4) . . . . ? C8 C9 C10 C19 68.2(5) . . . . ? C11 C9 C10 C19 -60.4(6) . . . . ? C8 C9 C10 C1 -169.8(4) . . . . ? C11 C9 C10 C1 61.6(5) . . . . ? C8 C9 C10 C5 -54.8(5) . . . . ? C11 C9 C10 C5 176.6(4) . . . . ? C8 C9 C11 C12 51.1(6) . . . . ? C10 C9 C11 C12 179.4(4) . . . . ? C9 C11 C12 C13 -21.6(7) . . . . ? C11 C12 C13 C14 -33.8(6) . . . . ? C11 C12 C13 C18 86.3(5) . . . . ? C11 C12 C13 C17 -149.2(4) . . . . ? C7 C8 C14 C15 33.7(7) . . . . ? C9 C8 C14 C15 -149.6(4) . . . . ? C7 C8 C14 C13 149.8(5) . . . . ? C9 C8 C14 C13 -33.5(6) . . . . ? C7 C8 C14 C30 -87.5(6) . . . . ? C9 C8 C14 C30 89.2(5) . . . . ? C12 C13 C14 C8 62.4(5) . . . . ? C18 C13 C14 C8 -58.1(5) . . . . ? C17 C13 C14 C8 -172.8(4) . . . . ? C12 C13 C14 C15 -171.8(4) . . . . ? C18 C13 C14 C15 67.7(4) . . . . ? C17 C13 C14 C15 -47.0(4) . . . . ? C12 C13 C14 C30 -58.2(5) . . . . ? C18 C13 C14 C30 -178.7(4) . . . . ? C17 C13 C14 C30 66.5(5) . . . . ? C8 C14 C15 C16 158.5(4) . . . . ? C13 C14 C15 C16 37.7(5) . . . . ? C30 C14 C15 C16 -79.6(5) . . . . ? C14 C15 C16 C17 -14.8(5) . . . . ? C12 C13 C17 C20 -78.7(5) . . . . ? C14 C13 C17 C20 161.6(4) . . . . ? C18 C13 C17 C20 46.4(6) . . . . ? C12 C13 C17 C16 157.0(4) . . . . ? C14 C13 C17 C16 37.3(5) . . . . ? C18 C13 C17 C16 -77.9(5) . . . . ? C15 C16 C17 C20 -143.5(4) . . . . ? C15 C16 C17 C13 -14.5(5) . . . . ? C13 C17 C20 C21 56.6(6) . . . . ? C16 C17 C20 C21 176.6(4) . . . . ? C13 C17 C20 C22 175.3(4) . . . . ? C16 C17 C20 C22 -64.7(5) . . . . ? C21 C20 C22 C23 -62.7(5) . . . . ? C17 C20 C22 C23 175.8(4) . . . . ? C20 C22 C23 O4 -70.6(5) . . . . ? C20 C22 C23 C24 44.6(6) . . . . ? C20 C22 C23 C25 168.3(4) . . . . ? O4 C23 C24 O3 -75.2(7) . . . . ? C22 C23 C24 O3 169.1(6) . . . . ? C25 C23 C24 O3 42.9(8) . . . . ? O4 C23 C24 O2 104.1(6) . . . . ? C22 C23 C24 O2 -11.6(7) . . . . ? C25 C23 C24 O2 -137.8(5) . . . . ? C22 C20 C21 O2 49.1(6) . . . . ? C17 C20 C21 O2 170.6(4) . . . . ? O4 C23 C25 O5 52.8(5) . . . . ? C24 C23 C25 O5 -62.5(6) . . . . ? C22 C23 C25 O5 171.8(4) . . . . ? O4 C23 C25 C27 -62.7(6) . . . . ? C24 C23 C25 C27 -178.0(6) . . . . ? C22 C23 C25 C27 56.3(6) . . . . ? O4 C23 C25 C26 170.6(5) . . . . ? C24 C23 C25 C26 55.3(6) . . . . ? C22 C23 C25 C26 -70.4(6) . . . . ? O3 C24 O2 C21 177.3(6) . . . . ? C23 C24 O2 C21 -2.1(8) . . . . ? C20 C21 O2 C24 -18.1(7) . . . . ? _diffrn_measured_fraction_theta_max 0.982 _diffrn_reflns_theta_full 25.19 _diffrn_measured_fraction_theta_full 0.982 _refine_diff_density_max 0.186 _refine_diff_density_min -0.157 _refine_diff_density_rms 0.036