data_nbm6f1 _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C28 H32 O8' _chemical_formula_weight 496.54 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 ? _symmetry_space_group_name_H-M ? loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 9.1893(9) _cell_length_b 10.8210(10) _cell_length_c 14.4460(10) _cell_angle_alpha 71.677(3) _cell_angle_beta 84.771(3) _cell_angle_gamma 67.218(3) _cell_volume 1256.49(19) _cell_formula_units_Z 2 _cell_measurement_temperature 293(2) _cell_measurement_reflns_used ? _cell_measurement_theta_min ? _cell_measurement_theta_max ? _exptl_crystal_description ? _exptl_crystal_colour ? _exptl_crystal_size_max ? _exptl_crystal_size_mid ? _exptl_crystal_size_min ? _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.312 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 528 _exptl_absorpt_coefficient_mu 0.096 _exptl_absorpt_correction_type ? _exptl_absorpt_correction_T_min ? _exptl_absorpt_correction_T_max ? _exptl_absorpt_process_details ? _exptl_special_details ; ? ; _diffrn_ambient_temperature 293(2) _diffrn_radiation_wavelength 0.71069 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type ? _diffrn_measurement_method ? _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 8715 _diffrn_reflns_av_R_equivalents 0.0182 _diffrn_reflns_av_sigmaI/netI 0.0360 _diffrn_reflns_limit_h_min -13 _diffrn_reflns_limit_h_max 12 _diffrn_reflns_limit_k_min -9 _diffrn_reflns_limit_k_max 16 _diffrn_reflns_limit_l_min -14 _diffrn_reflns_limit_l_max 20 _diffrn_reflns_theta_min 2.64 _diffrn_reflns_theta_max 34.05 _reflns_number_total 6049 _reflns_number_gt 4513 _reflns_threshold_expression >2sigma(I) _computing_data_collection ? _computing_cell_refinement ? _computing_data_reduction ? _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics ? _computing_publication_material ? _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^)+(0.0764P)^2^+0.1194P] 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 none _refine_ls_extinction_coef ? _refine_ls_number_reflns 6049 _refine_ls_number_parameters 325 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0644 _refine_ls_R_factor_gt 0.0456 _refine_ls_wR_factor_ref 0.1303 _refine_ls_wR_factor_gt 0.1200 _refine_ls_goodness_of_fit_ref 1.035 _refine_ls_restrained_S_all 1.035 _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 O1 O 0.72525(13) 1.08556(11) 0.15450(9) 0.0379(3) Uani 1 1 d . . . O3 O 0.97743(11) 1.00529(9) 0.10982(7) 0.0202(2) Uani 1 1 d . . . O4 O 0.82089(11) 0.42588(10) 0.45500(7) 0.0238(2) Uani 1 1 d . . . O5 O 1.08125(13) 0.33657(11) 0.42796(9) 0.0361(3) Uani 1 1 d . . . O6 O 1.22556(11) 1.12128(9) 0.01583(6) 0.0195(2) Uani 1 1 d . . . O7 O 1.06634(11) 1.30865(9) 0.07371(7) 0.0198(2) Uani 1 1 d . . . O8 O 0.80584(10) 0.17409(10) 0.44425(6) 0.0186(2) Uani 1 1 d . . . O9 O 0.57980(11) 0.32749(9) 0.49825(7) 0.0198(2) Uani 1 1 d . . . C1 C 0.87973(15) 0.84111(13) 0.21626(9) 0.0188(3) Uani 1 1 d . . . C2 C 0.85007(15) 0.98962(14) 0.15693(10) 0.0205(3) Uani 1 1 d . . . C4 C 0.96566(16) 1.14848(14) 0.06647(10) 0.0220(3) Uani 1 1 d . . . H4A H 0.8773 1.2105 0.0931 0.026 Uiso 1 1 calc R . . H4B H 0.9466 1.1763 -0.0034 0.026 Uiso 1 1 calc R . . C5 C 1.11784(15) 1.16244(12) 0.08684(9) 0.0170(3) Uani 1 1 d . . . C6 C 1.18085(14) 1.07280(13) 0.19088(9) 0.0163(3) Uani 1 1 d . . . C7 C 1.10508(15) 1.11528(13) 0.26978(10) 0.0184(3) Uani 1 1 d . . . H7 H 1.0312 1.2065 0.2595 0.022 Uiso 1 1 calc R . . C8 C 1.13888(14) 1.02247(13) 0.36397(9) 0.0176(3) Uani 1 1 d . . . H8 H 1.0863 1.0517 0.4161 0.021 Uiso 1 1 calc R . . C9 C 1.25065(14) 0.88626(13) 0.38097(9) 0.0159(3) Uani 1 1 d . . . C10 C 0.73630(15) 0.22795(13) 0.52194(9) 0.0170(3) Uani 1 1 d . . . C11 C 0.83309(17) 0.30635(15) 0.53755(10) 0.0238(3) Uani 1 1 d . . . H11A H 0.7970 0.3373 0.5947 0.029 Uiso 1 1 calc R . . H11B H 0.9430 0.2430 0.5497 0.029 Uiso 1 1 calc R . . C13 C 0.95374(16) 0.43116(14) 0.41060(10) 0.0195(3) Uani 1 1 d . . . C14 C 0.92439(15) 0.57311(13) 0.33937(9) 0.0174(3) Uani 1 1 d . . . C15 C 0.77731(16) 0.68255(14) 0.33210(10) 0.0211(3) Uani 1 1 d . . . H15 H 0.6941 0.6661 0.3685 0.025 Uiso 1 1 calc R . . C16 C 0.75614(16) 0.81581(14) 0.27030(10) 0.0224(3) Uani 1 1 d . . . H16 H 0.6582 0.8889 0.2650 0.027 Uiso 1 1 calc R . . C17 C 1.29788(15) 0.93809(13) 0.20829(9) 0.0183(3) Uani 1 1 d . . . H17 H 1.3524 0.9097 0.1564 0.022 Uiso 1 1 calc R . . C18 C 1.33331(14) 0.84636(13) 0.30252(9) 0.0181(3) Uani 1 1 d . . . H18 H 1.4129 0.7575 0.3135 0.022 Uiso 1 1 calc R . . C19 C 1.04729(15) 0.59732(14) 0.28340(9) 0.0187(3) Uani 1 1 d . . . H19 H 1.1441 0.5234 0.2869 0.022 Uiso 1 1 calc R . . C20 C 1.02654(15) 0.73151(14) 0.22201(9) 0.0184(3) Uani 1 1 d . . . H20 H 1.1094 0.7480 0.1853 0.022 Uiso 1 1 calc R . . C21 C 1.35808(16) 1.16232(14) 0.00954(10) 0.0231(3) Uani 1 1 d . . . H21A H 1.4242 1.1354 -0.0427 0.028 Uiso 1 1 calc R . . H21B H 1.4206 1.1130 0.0701 0.028 Uiso 1 1 calc R . . C22 C 1.30534(16) 1.32061(14) -0.00969(10) 0.0212(3) Uani 1 1 d . . . C23 C 1.19289(17) 1.35547(14) 0.07096(10) 0.0223(3) Uani 1 1 d . . . H23A H 1.2505 1.3106 0.1334 0.027 Uiso 1 1 calc R . . H23B H 1.1501 1.4563 0.0599 0.027 Uiso 1 1 calc R . . C24 C 1.22340(18) 1.40074(14) -0.11015(10) 0.0249(3) Uani 1 1 d . . . H24A H 1.2967 1.3768 -0.1595 0.037 Uiso 1 1 calc R . . H24B H 1.1867 1.5001 -0.1199 0.037 Uiso 1 1 calc R . . H24C H 1.1353 1.3757 -0.1143 0.037 Uiso 1 1 calc R . . C25 C 1.4477(2) 1.35736(18) -0.00354(13) 0.0367(4) Uani 1 1 d . . . H25A H 1.4991 1.3067 0.0597 0.055 Uiso 1 1 calc R . . H25B H 1.4133 1.4566 -0.0137 0.055 Uiso 1 1 calc R . . H25C H 1.5203 1.3319 -0.0528 0.055 Uiso 1 1 calc R . . C26 C 0.48036(15) 0.27634(14) 0.46305(10) 0.0205(3) Uani 1 1 d . . . H26A H 0.3760 0.3498 0.4465 0.025 Uiso 1 1 calc R . . H26B H 0.4700 0.1972 0.5141 0.025 Uiso 1 1 calc R . . C27 C 0.54807(15) 0.23039(14) 0.37317(9) 0.0200(3) Uani 1 1 d . . . C28 C 0.71402(15) 0.11937(14) 0.40609(10) 0.0201(3) Uani 1 1 d . . . H28A H 0.7059 0.0380 0.4558 0.024 Uiso 1 1 calc R . . H28B H 0.7665 0.0892 0.3511 0.024 Uiso 1 1 calc R . . C29 C 0.55706(17) 0.35487(16) 0.28951(10) 0.0268(3) Uani 1 1 d . . . H29A H 0.5998 0.3242 0.2338 0.040 Uiso 1 1 calc R . . H29B H 0.6240 0.3924 0.3092 0.040 Uiso 1 1 calc R . . H29C H 0.4531 0.4264 0.2729 0.040 Uiso 1 1 calc R . . C30 C 0.44796(17) 0.16401(17) 0.34347(11) 0.0288(3) Uani 1 1 d . . . H30A H 0.4443 0.0861 0.3973 0.043 Uiso 1 1 calc R . . H30B H 0.4938 0.1314 0.2889 0.043 Uiso 1 1 calc R . . H30C H 0.3428 0.2327 0.3255 0.043 Uiso 1 1 calc R . . 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 O1 0.0271(5) 0.0227(5) 0.0490(7) 0.0008(5) 0.0111(5) -0.0051(5) O3 0.0221(4) 0.0177(4) 0.0210(4) -0.0034(4) 0.0008(4) -0.0098(4) O4 0.0254(5) 0.0215(4) 0.0232(5) 0.0003(4) 0.0002(4) -0.0132(4) O5 0.0267(5) 0.0259(5) 0.0406(6) 0.0048(5) 0.0013(5) -0.0060(5) O6 0.0265(5) 0.0170(4) 0.0173(4) -0.0060(4) 0.0041(4) -0.0106(4) O7 0.0243(4) 0.0124(4) 0.0213(4) -0.0040(4) -0.0012(4) -0.0059(4) O8 0.0170(4) 0.0237(4) 0.0167(4) -0.0069(4) 0.0017(3) -0.0091(4) O9 0.0199(4) 0.0170(4) 0.0199(4) -0.0050(4) -0.0022(4) -0.0041(4) C1 0.0222(6) 0.0189(5) 0.0164(6) -0.0045(5) -0.0004(5) -0.0094(5) C2 0.0209(6) 0.0210(6) 0.0188(6) -0.0037(5) 0.0004(5) -0.0091(5) C4 0.0242(6) 0.0172(5) 0.0219(6) 0.0007(5) -0.0024(5) -0.0097(5) C5 0.0213(6) 0.0128(5) 0.0163(6) -0.0033(5) 0.0012(5) -0.0067(5) C6 0.0177(5) 0.0142(5) 0.0160(6) -0.0028(5) -0.0003(5) -0.0062(5) C7 0.0184(5) 0.0146(5) 0.0203(6) -0.0051(5) -0.0008(5) -0.0042(5) C8 0.0181(5) 0.0189(5) 0.0171(6) -0.0076(5) 0.0022(5) -0.0071(5) C9 0.0149(5) 0.0173(5) 0.0164(6) -0.0041(5) -0.0008(4) -0.0075(5) C10 0.0181(5) 0.0167(5) 0.0152(5) -0.0032(5) -0.0006(5) -0.0065(5) C11 0.0310(7) 0.0236(6) 0.0176(6) 0.0009(5) -0.0014(5) -0.0164(6) C13 0.0220(6) 0.0220(6) 0.0184(6) -0.0052(5) -0.0004(5) -0.0131(5) C14 0.0208(6) 0.0193(5) 0.0159(6) -0.0057(5) -0.0014(5) -0.0107(5) C15 0.0217(6) 0.0218(6) 0.0210(6) -0.0062(5) 0.0048(5) -0.0107(5) C16 0.0206(6) 0.0204(6) 0.0244(6) -0.0059(5) 0.0042(5) -0.0074(5) C17 0.0189(5) 0.0172(5) 0.0175(6) -0.0063(5) 0.0032(5) -0.0053(5) C18 0.0159(5) 0.0153(5) 0.0206(6) -0.0043(5) 0.0013(5) -0.0045(5) C19 0.0174(5) 0.0200(6) 0.0195(6) -0.0056(5) -0.0007(5) -0.0080(5) C20 0.0199(6) 0.0219(6) 0.0160(6) -0.0046(5) 0.0001(5) -0.0114(5) C21 0.0234(6) 0.0183(6) 0.0244(7) -0.0026(5) 0.0035(5) -0.0083(5) C22 0.0251(6) 0.0167(5) 0.0226(6) -0.0020(5) -0.0025(5) -0.0112(5) C23 0.0319(7) 0.0159(5) 0.0205(6) -0.0038(5) -0.0052(6) -0.0104(6) C24 0.0338(7) 0.0212(6) 0.0209(7) -0.0029(5) -0.0004(6) -0.0142(6) C25 0.0352(8) 0.0337(8) 0.0427(9) 0.0006(7) -0.0092(7) -0.0220(7) C26 0.0159(5) 0.0230(6) 0.0205(6) -0.0055(5) 0.0003(5) -0.0061(5) C27 0.0182(6) 0.0236(6) 0.0172(6) -0.0046(5) -0.0005(5) -0.0079(5) C28 0.0203(6) 0.0227(6) 0.0183(6) -0.0080(5) 0.0011(5) -0.0080(5) C29 0.0272(7) 0.0297(7) 0.0190(6) -0.0022(6) -0.0024(5) -0.0095(6) C30 0.0251(7) 0.0356(8) 0.0286(7) -0.0096(7) -0.0024(6) -0.0141(7) _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 O1 C2 1.2070(16) . ? O3 C2 1.3407(17) . ? O3 C4 1.4412(17) . ? O4 C13 1.3392(17) . ? O4 C11 1.4318(17) . ? O5 C13 1.2028(16) . ? O6 C5 1.4112(15) . ? O6 C21 1.4358(17) . ? O7 C5 1.4181(15) . ? O7 C23 1.4303(18) . ? O8 C10 1.4141(15) . ? O8 C28 1.4295(18) . ? O9 C10 1.4156(14) . ? O9 C26 1.4329(18) . ? C1 C16 1.385(2) . ? C1 C20 1.3974(17) . ? C1 C2 1.4929(19) . ? C4 C5 1.527(2) . ? C4 H4A 0.9700 . ? C4 H4B 0.9700 . ? C5 C6 1.5303(17) . ? C6 C7 1.3901(17) . ? C6 C17 1.3962(16) . ? C7 C8 1.3902(18) . ? C7 H7 0.9300 . ? C8 C9 1.3905(16) . ? C8 H8 0.9300 . ? C9 C18 1.3944(17) . ? C9 C10 1.5281(18) 2_766 ? C10 C11 1.518(2) . ? C10 C9 1.5281(18) 2_766 ? C11 H11A 0.9700 . ? C11 H11B 0.9700 . ? C13 C14 1.4923(19) . ? C14 C19 1.3882(19) . ? C14 C15 1.3958(17) . ? C15 C16 1.385(2) . ? C15 H15 0.9300 . ? C16 H16 0.9300 . ? C17 C18 1.3876(17) . ? C17 H17 0.9300 . ? C18 H18 0.9300 . ? C19 C20 1.3921(19) . ? C19 H19 0.9300 . ? C20 H20 0.9300 . ? C21 C22 1.5260(19) . ? C21 H21A 0.9700 . ? C21 H21B 0.9700 . ? C22 C25 1.524(2) . ? C22 C23 1.524(2) . ? C22 C24 1.5256(18) . ? C23 H23A 0.9700 . ? C23 H23B 0.9700 . ? C24 H24A 0.9600 . ? C24 H24B 0.9600 . ? C24 H24C 0.9600 . ? C25 H25A 0.9600 . ? C25 H25B 0.9600 . ? C25 H25C 0.9600 . ? C26 C27 1.5295(18) . ? C26 H26A 0.9700 . ? C26 H26B 0.9700 . ? C27 C30 1.524(2) . ? C27 C29 1.525(2) . ? C27 C28 1.5327(17) . ? C28 H28A 0.9700 . ? C28 H28B 0.9700 . ? C29 H29A 0.9600 . ? C29 H29B 0.9600 . ? C29 H29C 0.9600 . ? C30 H30A 0.9600 . ? C30 H30B 0.9600 . ? C30 H30C 0.9600 . ? 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 O3 C4 115.52(10) . . ? C13 O4 C11 118.08(10) . . ? C5 O6 C21 113.52(10) . . ? C5 O7 C23 113.54(10) . . ? C10 O8 C28 114.32(10) . . ? C10 O9 C26 113.28(10) . . ? C16 C1 C20 120.24(12) . . ? C16 C1 C2 117.03(11) . . ? C20 C1 C2 122.67(13) . . ? O1 C2 O3 123.95(13) . . ? O1 C2 C1 122.98(13) . . ? O3 C2 C1 113.03(10) . . ? O3 C4 C5 110.26(10) . . ? O3 C4 H4A 109.6 . . ? C5 C4 H4A 109.6 . . ? O3 C4 H4B 109.6 . . ? C5 C4 H4B 109.6 . . ? H4A C4 H4B 108.1 . . ? O6 C5 O7 111.92(11) . . ? O6 C5 C4 107.21(11) . . ? O7 C5 C4 102.02(10) . . ? O6 C5 C6 112.44(9) . . ? O7 C5 C6 112.51(10) . . ? C4 C5 C6 110.09(11) . . ? C7 C6 C17 118.90(11) . . ? C7 C6 C5 119.98(10) . . ? C17 C6 C5 120.33(11) . . ? C8 C7 C6 120.53(11) . . ? C8 C7 H7 119.7 . . ? C6 C7 H7 119.7 . . ? C7 C8 C9 120.57(11) . . ? C7 C8 H8 119.7 . . ? C9 C8 H8 119.7 . . ? C8 C9 C18 118.85(11) . . ? C8 C9 C10 121.74(10) . 2_766 ? C18 C9 C10 118.41(11) . 2_766 ? O8 C10 O9 112.37(10) . . ? O8 C10 C11 105.92(11) . . ? O9 C10 C11 106.67(10) . . ? O8 C10 C9 113.50(10) . 2_766 ? O9 C10 C9 112.42(11) . 2_766 ? C11 C10 C9 105.23(10) . 2_766 ? O4 C11 C10 111.94(11) . . ? O4 C11 H11A 109.2 . . ? C10 C11 H11A 109.2 . . ? O4 C11 H11B 109.2 . . ? C10 C11 H11B 109.2 . . ? H11A C11 H11B 107.9 . . ? O5 C13 O4 124.98(13) . . ? O5 C13 C14 124.10(13) . . ? O4 C13 C14 110.86(10) . . ? C19 C14 C15 120.09(12) . . ? C19 C14 C13 119.27(11) . . ? C15 C14 C13 120.57(12) . . ? C16 C15 C14 119.50(13) . . ? C16 C15 H15 120.3 . . ? C14 C15 H15 120.3 . . ? C1 C16 C15 120.53(12) . . ? C1 C16 H16 119.7 . . ? C15 C16 H16 119.7 . . ? C18 C17 C6 120.42(11) . . ? C18 C17 H17 119.8 . . ? C6 C17 H17 119.8 . . ? C17 C18 C9 120.56(11) . . ? C17 C18 H18 119.7 . . ? C9 C18 H18 119.7 . . ? C14 C19 C20 120.41(11) . . ? C14 C19 H19 119.8 . . ? C20 C19 H19 119.8 . . ? C19 C20 C1 119.19(13) . . ? C19 C20 H20 120.4 . . ? C1 C20 H20 120.4 . . ? O6 C21 C22 111.57(11) . . ? O6 C21 H21A 109.3 . . ? C22 C21 H21A 109.3 . . ? O6 C21 H21B 109.3 . . ? C22 C21 H21B 109.3 . . ? H21A C21 H21B 108.0 . . ? C25 C22 C23 109.61(13) . . ? C25 C22 C24 109.66(13) . . ? C23 C22 C24 111.19(11) . . ? C25 C22 C21 109.90(12) . . ? C23 C22 C21 105.88(11) . . ? C24 C22 C21 110.54(12) . . ? O7 C23 C22 111.01(11) . . ? O7 C23 H23A 109.4 . . ? C22 C23 H23A 109.4 . . ? O7 C23 H23B 109.4 . . ? C22 C23 H23B 109.4 . . ? H23A C23 H23B 108.0 . . ? C22 C24 H24A 109.5 . . ? C22 C24 H24B 109.5 . . ? H24A C24 H24B 109.5 . . ? C22 C24 H24C 109.5 . . ? H24A C24 H24C 109.5 . . ? H24B C24 H24C 109.5 . . ? C22 C25 H25A 109.5 . . ? C22 C25 H25B 109.5 . . ? H25A C25 H25B 109.5 . . ? C22 C25 H25C 109.5 . . ? H25A C25 H25C 109.5 . . ? H25B C25 H25C 109.5 . . ? O9 C26 C27 111.25(11) . . ? O9 C26 H26A 109.4 . . ? C27 C26 H26A 109.4 . . ? O9 C26 H26B 109.4 . . ? C27 C26 H26B 109.4 . . ? H26A C26 H26B 108.0 . . ? C30 C27 C29 111.14(12) . . ? C30 C27 C26 109.83(12) . . ? C29 C27 C26 110.59(12) . . ? C30 C27 C28 109.63(11) . . ? C29 C27 C28 110.44(12) . . ? C26 C27 C28 105.04(10) . . ? O8 C28 C27 111.09(11) . . ? O8 C28 H28A 109.4 . . ? C27 C28 H28A 109.4 . . ? O8 C28 H28B 109.4 . . ? C27 C28 H28B 109.4 . . ? H28A C28 H28B 108.0 . . ? C27 C29 H29A 109.5 . . ? C27 C29 H29B 109.5 . . ? H29A C29 H29B 109.5 . . ? C27 C29 H29C 109.5 . . ? H29A C29 H29C 109.5 . . ? H29B C29 H29C 109.5 . . ? C27 C30 H30A 109.5 . . ? C27 C30 H30B 109.5 . . ? H30A C30 H30B 109.5 . . ? C27 C30 H30C 109.5 . . ? H30A C30 H30C 109.5 . . ? H30B C30 H30C 109.5 . . ? 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 C4 O3 C2 O1 9.1(2) . . . . ? C4 O3 C2 C1 -168.79(11) . . . . ? C16 C1 C2 O1 -0.1(2) . . . . ? C20 C1 C2 O1 -177.20(14) . . . . ? C16 C1 C2 O3 177.75(12) . . . . ? C20 C1 C2 O3 0.68(18) . . . . ? C2 O3 C4 C5 135.91(12) . . . . ? C21 O6 C5 O7 53.81(13) . . . . ? C21 O6 C5 C4 164.89(10) . . . . ? C21 O6 C5 C6 -73.97(13) . . . . ? C23 O7 C5 O6 -54.76(14) . . . . ? C23 O7 C5 C4 -169.08(10) . . . . ? C23 O7 C5 C6 72.99(14) . . . . ? O3 C4 C5 O6 83.41(13) . . . . ? O3 C4 C5 O7 -158.84(10) . . . . ? O3 C4 C5 C6 -39.19(14) . . . . ? O6 C5 C6 C7 167.42(13) . . . . ? O7 C5 C6 C7 39.95(18) . . . . ? C4 C5 C6 C7 -73.11(16) . . . . ? O6 C5 C6 C17 -22.85(18) . . . . ? O7 C5 C6 C17 -150.32(12) . . . . ? C4 C5 C6 C17 96.62(14) . . . . ? C17 C6 C7 C8 -3.6(2) . . . . ? C5 C6 C7 C8 166.26(13) . . . . ? C6 C7 C8 C9 0.9(2) . . . . ? C7 C8 C9 C18 2.8(2) . . . . ? C7 C8 C9 C10 -165.54(13) . . . 2_766 ? C28 O8 C10 O9 -52.63(14) . . . . ? C28 O8 C10 C11 -168.73(10) . . . . ? C28 O8 C10 C9 76.32(13) . . . 2_766 ? C26 O9 C10 O8 53.01(15) . . . . ? C26 O9 C10 C11 168.65(10) . . . . ? C26 O9 C10 C9 -76.50(13) . . . 2_766 ? C13 O4 C11 C10 -121.10(13) . . . . ? O8 C10 C11 O4 64.77(13) . . . . ? O9 C10 C11 O4 -55.13(14) . . . . ? C9 C10 C11 O4 -174.75(10) 2_766 . . . ? C11 O4 C13 O5 8.3(2) . . . . ? C11 O4 C13 C14 -169.09(11) . . . . ? O5 C13 C14 C19 5.0(2) . . . . ? O4 C13 C14 C19 -177.60(12) . . . . ? O5 C13 C14 C15 -171.99(14) . . . . ? O4 C13 C14 C15 5.41(18) . . . . ? C19 C14 C15 C16 -1.4(2) . . . . ? C13 C14 C15 C16 175.58(12) . . . . ? C20 C1 C16 C15 1.3(2) . . . . ? C2 C1 C16 C15 -175.80(12) . . . . ? C14 C15 C16 C1 -0.3(2) . . . . ? C7 C6 C17 C18 2.5(2) . . . . ? C5 C6 C17 C18 -167.29(13) . . . . ? C6 C17 C18 C9 1.2(2) . . . . ? C8 C9 C18 C17 -3.9(2) . . . . ? C10 C9 C18 C17 164.86(13) 2_766 . . . ? C15 C14 C19 C20 2.0(2) . . . . ? C13 C14 C19 C20 -174.97(12) . . . . ? C14 C19 C20 C1 -0.99(19) . . . . ? C16 C1 C20 C19 -0.7(2) . . . . ? C2 C1 C20 C19 176.28(12) . . . . ? C5 O6 C21 C22 -56.00(14) . . . . ? O6 C21 C22 C25 173.14(12) . . . . ? O6 C21 C22 C23 54.84(14) . . . . ? O6 C21 C22 C24 -65.68(15) . . . . ? C5 O7 C23 C22 57.40(13) . . . . ? C25 C22 C23 O7 -173.91(10) . . . . ? C24 C22 C23 O7 64.69(14) . . . . ? C21 C22 C23 O7 -55.42(14) . . . . ? C10 O9 C26 C27 -57.53(14) . . . . ? O9 C26 C27 C30 174.72(10) . . . . ? O9 C26 C27 C29 -62.26(13) . . . . ? O9 C26 C27 C28 56.90(14) . . . . ? C10 O8 C28 C27 56.05(14) . . . . ? C30 C27 C28 O8 -173.81(11) . . . . ? C29 C27 C28 O8 63.39(14) . . . . ? C26 C27 C28 O8 -55.86(15) . . . . ? _diffrn_measured_fraction_theta_max 0.588 _diffrn_reflns_theta_full 34.05 _diffrn_measured_fraction_theta_full 0.588 _refine_diff_density_max 0.475 _refine_diff_density_min -0.218 _refine_diff_density_rms 0.052