_publ_section_references ; Altomare, A., Burla, M. C., Camalli, M., Cascarano, G. L., Giacovazzo, C., Guagliardi, A., Moliterni, A. G. G., Polidori, G., Spagna, R (1999). SIR97, J. Appl. Cryst. 32, 115-119. Blessing, R. (1995). SADABS V2.10, Acta Cryst. A51, 33-38. Bruker (2000). SHELXTL V6.14, Bruker AXS, Inc., Madison, WI, USA. Bruker (2006). SAINT V7.34A, Bruker AXS, Inc., Madison, WI, USA. Bruker (2006). APEX2 V2.1-0, Bruker AXS, Inc., Madison, WI, USA. Sheldrick, G. M. (1997). SHELXL-97, University of G\"ottingen, Germany. ; data_frojm03 _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common frojm03 _chemical_melting_point ? _chemical_formula_moiety 'C28 H26 O6' _chemical_formula_sum 'C28 H26 O6' _chemical_formula_weight 458.49 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 'P 1 21/c 1' 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 10.8038(10) _cell_length_b 23.985(2) _cell_length_c 8.7832(8) _cell_angle_alpha 90.00 _cell_angle_beta 102.021(1) _cell_angle_gamma 90.00 _cell_volume 2226.0(3) _cell_formula_units_Z 4 _cell_measurement_temperature 100.0(1) _cell_measurement_reflns_used 3978 _cell_measurement_theta_min 2.52 _cell_measurement_theta_max 33.06 _exptl_crystal_description plate _exptl_crystal_colour colorless _exptl_crystal_size_max 0.28 _exptl_crystal_size_mid 0.14 _exptl_crystal_size_min 0.04 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.368 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 968 _exptl_absorpt_coefficient_mu 0.096 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.9737 _exptl_absorpt_correction_T_max 0.9962 _exptl_absorpt_process_details 'SADABS (Blessing, 1995)' _exptl_special_details ; ? ; _diffrn_ambient_temperature 100.0(1) _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 SMART APEX II CCD Platform' _diffrn_measurement_method 'area detector, \w scans per \f' _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 40008 _diffrn_reflns_av_R_equivalents 0.0537 _diffrn_reflns_av_sigmaI/netI 0.0451 _diffrn_reflns_limit_h_min -16 _diffrn_reflns_limit_h_max 16 _diffrn_reflns_limit_k_min -36 _diffrn_reflns_limit_k_max 36 _diffrn_reflns_limit_l_min -13 _diffrn_reflns_limit_l_max 13 _diffrn_reflns_theta_min 1.70 _diffrn_reflns_theta_max 32.57 _reflns_number_total 8035 _reflns_number_gt 5715 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'APEX2 (Bruker, 2006)' _computing_cell_refinement 'SAINT (Bruker, 2006)' _computing_data_reduction 'SAINT (Bruker, 2006)' _computing_structure_solution 'SIR97 (Altomare et al., 1999)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'SHELXTL (Bruker, 2000)' _computing_publication_material 'SHELXTL (Bruker, 2000)' _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^)+(0.0560P)^2^+0.4642P] 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 refall _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 8035 _refine_ls_number_parameters 411 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0731 _refine_ls_R_factor_gt 0.0452 _refine_ls_wR_factor_ref 0.1189 _refine_ls_wR_factor_gt 0.1044 _refine_ls_goodness_of_fit_ref 1.021 _refine_ls_restrained_S_all 1.021 _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 O1 O 0.67618(7) 0.09085(3) 0.77059(9) 0.01390(16) Uani 1 1 d . . . O2 O 0.73426(8) 0.28442(3) 0.90281(10) 0.01875(18) Uani 1 1 d . . . O3 O 0.50860(9) 0.24173(4) 1.00275(11) 0.02025(18) Uani 1 1 d . . . O4 O 0.35709(8) 0.12468(4) 1.04592(10) 0.01760(17) Uani 1 1 d . . . O5 O 0.33101(8) -0.03991(3) 0.74078(10) 0.01884(18) Uani 1 1 d . . . O6 O 1.08302(9) 0.06175(4) 1.40124(10) 0.0235(2) Uani 1 1 d . . . C1 C 0.71636(10) 0.13686(4) 0.87841(13) 0.01247(19) Uani 1 1 d . . . C2 C 0.76028(10) 0.18974(4) 0.80359(13) 0.0133(2) Uani 1 1 d . . . H2 H 0.7109(15) 0.1914(6) 0.6948(18) 0.021(4) Uiso 1 1 d . . . C3 C 0.70169(11) 0.23570(5) 0.88905(13) 0.0146(2) Uani 1 1 d . . . C4 C 0.59280(11) 0.21076(5) 0.94331(13) 0.0152(2) Uani 1 1 d . . . C5 C 0.59505(10) 0.15490(5) 0.92560(12) 0.01291(19) Uani 1 1 d . . . C6 C 0.44629(12) 0.28619(5) 0.90292(15) 0.0187(2) Uani 1 1 d . . . H6A H 0.3708(16) 0.2695(7) 0.8319(19) 0.028(4) Uiso 1 1 d . . . H6B H 0.5049(14) 0.3010(6) 0.8388(17) 0.016(3) Uiso 1 1 d . . . C7 C 0.40705(14) 0.32971(6) 1.00636(17) 0.0244(3) Uani 1 1 d . . . H7A H 0.3536(17) 0.3584(7) 0.944(2) 0.036(5) Uiso 1 1 d . . . H7B H 0.4799(18) 0.3462(8) 1.069(2) 0.039(5) Uiso 1 1 d . . . H7C H 0.3539(18) 0.3127(8) 1.076(2) 0.042(5) Uiso 1 1 d . . . C8 C 0.51518(10) 0.10610(5) 0.90478(13) 0.0134(2) Uani 1 1 d . . . C9 C 0.40119(11) 0.09033(5) 0.94611(13) 0.0146(2) Uani 1 1 d . . . C10 C 0.34293(11) 0.04115(5) 0.88640(14) 0.0163(2) Uani 1 1 d . . . H10 H 0.2685(14) 0.0288(6) 0.9113(17) 0.020(4) Uiso 1 1 d . . . C11 C 0.39775(11) 0.00719(5) 0.78813(13) 0.0151(2) Uani 1 1 d . . . C12 C 0.51099(11) 0.02134(5) 0.74496(13) 0.0150(2) Uani 1 1 d . . . H12 H 0.5497(15) -0.0025(6) 0.6754(19) 0.023(4) Uiso 1 1 d . . . C13 C 0.56627(10) 0.07073(5) 0.80668(13) 0.0133(2) Uani 1 1 d . . . C14 C 0.24446(12) 0.10737(6) 1.09514(16) 0.0216(2) Uani 1 1 d . . . H14A H 0.2263(15) 0.1384(7) 1.1630(18) 0.023(4) Uiso 1 1 d . . . H14B H 0.2591(16) 0.0717(7) 1.156(2) 0.030(4) Uiso 1 1 d . . . H14C H 0.1721(16) 0.1035(7) 1.0062(19) 0.025(4) Uiso 1 1 d . . . C15 C 0.38570(13) -0.08006(5) 0.65366(15) 0.0208(2) Uani 1 1 d . . . H15A H 0.3297(17) -0.1117(7) 0.639(2) 0.032(4) Uiso 1 1 d . . . H15B H 0.4695(16) -0.0920(6) 0.7144(19) 0.025(4) Uiso 1 1 d . . . H15C H 0.3961(15) -0.0639(7) 0.5526(19) 0.023(4) Uiso 1 1 d . . . C16 C 0.81433(10) 0.11526(4) 1.01641(13) 0.01296(19) Uani 1 1 d . . . C17 C 0.86539(11) 0.06232(5) 1.01675(13) 0.0144(2) Uani 1 1 d . . . H17 H 0.8390(14) 0.0378(6) 0.9256(17) 0.017(4) Uiso 1 1 d . . . C18 C 0.95511(11) 0.04234(5) 1.14280(14) 0.0161(2) Uani 1 1 d . . . H18 H 0.9871(15) 0.0035(7) 1.1423(18) 0.023(4) Uiso 1 1 d . . . C19 C 0.99542(11) 0.07660(5) 1.27095(13) 0.0162(2) Uani 1 1 d . . . C20 C 0.94577(12) 0.13026(5) 1.27186(14) 0.0189(2) Uani 1 1 d . . . H20 H 0.9752(15) 0.1548(7) 1.3613(18) 0.023(4) Uiso 1 1 d . . . C21 C 0.85614(11) 0.14905(5) 1.14662(13) 0.0168(2) Uani 1 1 d . . . H21 H 0.8201(14) 0.1861(6) 1.1519(17) 0.017(4) Uiso 1 1 d . . . C22 C 1.13008(15) 0.00597(6) 1.40965(17) 0.0272(3) Uani 1 1 d . . . H22A H 1.1789(18) 0.0013(7) 1.512(2) 0.040(5) Uiso 1 1 d . . . H22B H 1.1816(16) -0.0006(7) 1.330(2) 0.032(4) Uiso 1 1 d . . . H22C H 1.0604(17) -0.0229(8) 1.392(2) 0.035(5) Uiso 1 1 d . . . C23 C 0.89947(10) 0.19277(4) 0.80154(13) 0.0135(2) Uani 1 1 d . . . C24 C 0.94501(11) 0.15870(5) 0.69599(13) 0.0166(2) Uani 1 1 d . . . H24 H 0.8860(15) 0.1357(6) 0.6234(18) 0.021(4) Uiso 1 1 d . . . C25 C 1.07317(12) 0.15732(5) 0.69301(14) 0.0187(2) Uani 1 1 d . . . H25 H 1.1039(15) 0.1328(7) 0.6193(18) 0.024(4) Uiso 1 1 d . . . C26 C 1.15727(12) 0.19114(5) 0.79348(15) 0.0197(2) Uani 1 1 d . . . H26 H 1.2493(16) 0.1906(7) 0.7924(19) 0.030(4) Uiso 1 1 d . . . C27 C 1.11328(12) 0.22535(5) 0.89817(16) 0.0209(2) Uani 1 1 d . . . H27 H 1.1707(16) 0.2482(7) 0.969(2) 0.032(5) Uiso 1 1 d . . . C28 C 0.98528(11) 0.22588(5) 0.90333(14) 0.0178(2) Uani 1 1 d . . . H28 H 0.9557(15) 0.2498(7) 0.9773(19) 0.024(4) Uiso 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 O1 0.0142(4) 0.0128(4) 0.0152(4) -0.0021(3) 0.0041(3) -0.0025(3) O2 0.0206(4) 0.0117(4) 0.0245(4) 0.0006(3) 0.0061(3) -0.0011(3) O3 0.0244(4) 0.0145(4) 0.0256(4) 0.0031(3) 0.0136(4) 0.0056(3) O4 0.0155(4) 0.0198(4) 0.0193(4) -0.0020(3) 0.0078(3) -0.0013(3) O5 0.0194(4) 0.0153(4) 0.0215(4) -0.0019(3) 0.0035(3) -0.0058(3) O6 0.0286(5) 0.0222(4) 0.0163(4) -0.0003(3) -0.0027(3) 0.0084(4) C1 0.0136(5) 0.0106(4) 0.0134(5) -0.0004(4) 0.0034(4) -0.0006(4) C2 0.0141(5) 0.0122(5) 0.0142(5) 0.0004(4) 0.0041(4) -0.0008(4) C3 0.0153(5) 0.0140(5) 0.0147(5) 0.0014(4) 0.0031(4) 0.0008(4) C4 0.0171(5) 0.0130(5) 0.0171(5) 0.0008(4) 0.0070(4) 0.0008(4) C5 0.0132(5) 0.0138(5) 0.0122(5) 0.0009(4) 0.0037(4) 0.0001(4) C6 0.0182(5) 0.0155(5) 0.0222(6) -0.0008(4) 0.0040(4) 0.0024(4) C7 0.0274(7) 0.0197(6) 0.0258(6) -0.0033(5) 0.0045(5) 0.0076(5) C8 0.0138(5) 0.0118(5) 0.0144(5) 0.0019(4) 0.0025(4) -0.0001(4) C9 0.0143(5) 0.0158(5) 0.0139(5) 0.0017(4) 0.0030(4) 0.0006(4) C10 0.0145(5) 0.0172(5) 0.0171(5) 0.0018(4) 0.0029(4) -0.0021(4) C11 0.0155(5) 0.0138(5) 0.0145(5) 0.0023(4) -0.0003(4) -0.0025(4) C12 0.0167(5) 0.0133(5) 0.0146(5) 0.0008(4) 0.0024(4) -0.0008(4) C13 0.0123(5) 0.0141(5) 0.0129(5) 0.0018(4) 0.0015(4) -0.0006(4) C14 0.0172(6) 0.0271(6) 0.0228(6) 0.0024(5) 0.0097(5) -0.0003(5) C15 0.0240(6) 0.0156(5) 0.0218(6) -0.0028(4) 0.0023(5) -0.0028(5) C16 0.0129(5) 0.0125(5) 0.0142(5) 0.0006(4) 0.0044(4) -0.0003(4) C17 0.0149(5) 0.0138(5) 0.0148(5) -0.0021(4) 0.0038(4) -0.0001(4) C18 0.0160(5) 0.0146(5) 0.0179(5) -0.0006(4) 0.0044(4) 0.0019(4) C19 0.0162(5) 0.0179(5) 0.0143(5) 0.0016(4) 0.0031(4) 0.0022(4) C20 0.0242(6) 0.0161(5) 0.0154(5) -0.0025(4) 0.0019(4) 0.0017(4) C21 0.0216(6) 0.0131(5) 0.0157(5) -0.0003(4) 0.0035(4) 0.0016(4) C22 0.0328(7) 0.0265(7) 0.0203(6) 0.0031(5) 0.0011(5) 0.0144(6) C23 0.0150(5) 0.0116(5) 0.0144(5) 0.0023(4) 0.0038(4) -0.0006(4) C24 0.0179(5) 0.0177(5) 0.0143(5) -0.0005(4) 0.0038(4) 0.0003(4) C25 0.0198(6) 0.0215(6) 0.0161(5) 0.0009(4) 0.0065(4) 0.0029(4) C26 0.0153(5) 0.0228(6) 0.0220(6) 0.0029(5) 0.0062(4) 0.0001(4) C27 0.0170(5) 0.0202(6) 0.0252(6) -0.0037(5) 0.0037(5) -0.0037(4) C28 0.0183(5) 0.0152(5) 0.0205(6) -0.0028(4) 0.0055(4) -0.0014(4) _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 C13 1.3785(13) . ? O1 C1 1.4599(13) . ? O2 C3 1.2190(14) . ? O3 C4 1.3602(14) . ? O3 C6 1.4537(15) . ? O4 C9 1.3596(14) . ? O4 C14 1.4349(14) . ? O5 C11 1.3579(14) . ? O5 C15 1.4320(15) . ? O6 C19 1.3715(14) . ? O6 C22 1.4277(16) . ? C1 C5 1.5177(15) . ? C1 C16 1.5243(15) . ? C1 C2 1.5479(15) . ? C2 C23 1.5094(15) . ? C2 C3 1.5418(16) . ? C2 H2 0.993(15) . ? C3 C4 1.4841(16) . ? C4 C5 1.3494(16) . ? C5 C8 1.4430(15) . ? C6 C7 1.5017(18) . ? C6 H6A 1.001(17) . ? C6 H6B 0.997(15) . ? C7 H7A 0.987(18) . ? C7 H7B 0.947(19) . ? C7 H7C 1.006(19) . ? C8 C13 1.4019(15) . ? C8 C9 1.4063(15) . ? C9 C10 1.3874(16) . ? C10 C11 1.4043(17) . ? C10 H10 0.924(15) . ? C11 C12 1.3962(16) . ? C12 C13 1.3852(16) . ? C12 H12 0.991(16) . ? C14 H14A 0.997(16) . ? C14 H14B 1.004(17) . ? C14 H14C 0.988(17) . ? C15 H15A 0.961(18) . ? C15 H15B 0.993(17) . ? C15 H15C 0.996(16) . ? C16 C17 1.3841(15) . ? C16 C21 1.3978(16) . ? C17 C18 1.3957(16) . ? C17 H17 0.987(15) . ? C18 C19 1.3883(16) . ? C18 H18 0.994(16) . ? C19 C20 1.3951(17) . ? C20 C21 1.3810(17) . ? C20 H20 0.980(16) . ? C21 H21 0.975(15) . ? C22 H22A 0.952(19) . ? C22 H22B 0.992(18) . ? C22 H22C 1.010(19) . ? C23 C28 1.3944(16) . ? C23 C24 1.3997(16) . ? C24 C25 1.3906(17) . ? C24 H24 0.973(16) . ? C25 C26 1.3886(18) . ? C25 H25 0.982(16) . ? C26 C27 1.3879(18) . ? C26 H26 0.997(17) . ? C27 C28 1.3931(17) . ? C27 H27 0.954(18) . ? C28 H28 0.970(16) . ? 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 C13 O1 C1 105.63(8) . . ? C4 O3 C6 115.59(9) . . ? C9 O4 C14 116.87(9) . . ? C11 O5 C15 118.12(9) . . ? C19 O6 C22 117.57(10) . . ? O1 C1 C5 103.63(8) . . ? O1 C1 C16 108.81(8) . . ? C5 C1 C16 112.08(9) . . ? O1 C1 C2 114.83(9) . . ? C5 C1 C2 103.93(8) . . ? C16 C1 C2 113.11(9) . . ? C23 C2 C3 118.85(9) . . ? C23 C2 C1 116.03(9) . . ? C3 C2 C1 100.72(8) . . ? C23 C2 H2 108.9(9) . . ? C3 C2 H2 104.3(9) . . ? C1 C2 H2 106.9(9) . . ? O2 C3 C4 125.90(10) . . ? O2 C3 C2 126.46(10) . . ? C4 C3 C2 107.54(9) . . ? C5 C4 O3 128.03(10) . . ? C5 C4 C3 109.19(10) . . ? O3 C4 C3 122.77(10) . . ? C4 C5 C8 142.68(11) . . ? C4 C5 C1 110.60(9) . . ? C8 C5 C1 105.17(9) . . ? O3 C6 C7 107.37(10) . . ? O3 C6 H6A 107.3(9) . . ? C7 C6 H6A 111.0(9) . . ? O3 C6 H6B 109.5(8) . . ? C7 C6 H6B 112.8(8) . . ? H6A C6 H6B 108.7(12) . . ? C6 C7 H7A 110.7(10) . . ? C6 C7 H7B 109.6(11) . . ? H7A C7 H7B 110.6(15) . . ? C6 C7 H7C 110.6(11) . . ? H7A C7 H7C 106.1(15) . . ? H7B C7 H7C 109.2(15) . . ? C13 C8 C9 118.29(10) . . ? C13 C8 C5 105.50(9) . . ? C9 C8 C5 135.90(10) . . ? O4 C9 C10 124.51(10) . . ? O4 C9 C8 116.54(10) . . ? C10 C9 C8 118.94(10) . . ? C9 C10 C11 120.62(11) . . ? C9 C10 H10 122.0(9) . . ? C11 C10 H10 117.3(9) . . ? O5 C11 C12 123.95(10) . . ? O5 C11 C10 113.94(10) . . ? C12 C11 C10 122.10(10) . . ? C13 C12 C11 115.62(10) . . ? C13 C12 H12 122.2(9) . . ? C11 C12 H12 122.2(9) . . ? O1 C13 C12 122.09(10) . . ? O1 C13 C8 113.44(9) . . ? C12 C13 C8 124.42(10) . . ? O4 C14 H14A 104.4(9) . . ? O4 C14 H14B 111.0(10) . . ? H14A C14 H14B 110.2(13) . . ? O4 C14 H14C 111.8(9) . . ? H14A C14 H14C 108.7(13) . . ? H14B C14 H14C 110.6(13) . . ? O5 C15 H15A 106.5(10) . . ? O5 C15 H15B 109.8(9) . . ? H15A C15 H15B 108.7(14) . . ? O5 C15 H15C 110.5(9) . . ? H15A C15 H15C 111.9(14) . . ? H15B C15 H15C 109.4(13) . . ? C17 C16 C21 118.00(10) . . ? C17 C16 C1 121.59(10) . . ? C21 C16 C1 120.41(10) . . ? C16 C17 C18 121.83(10) . . ? C16 C17 H17 119.9(9) . . ? C18 C17 H17 118.3(9) . . ? C19 C18 C17 119.25(11) . . ? C19 C18 H18 120.5(9) . . ? C17 C18 H18 120.2(9) . . ? O6 C19 C18 124.63(11) . . ? O6 C19 C20 115.73(10) . . ? C18 C19 C20 119.64(11) . . ? C21 C20 C19 120.21(11) . . ? C21 C20 H20 120.0(9) . . ? C19 C20 H20 119.8(9) . . ? C20 C21 C16 121.06(11) . . ? C20 C21 H21 118.7(9) . . ? C16 C21 H21 120.2(9) . . ? O6 C22 H22A 106.3(11) . . ? O6 C22 H22B 111.0(10) . . ? H22A C22 H22B 111.5(15) . . ? O6 C22 H22C 112.8(10) . . ? H22A C22 H22C 108.4(15) . . ? H22B C22 H22C 106.9(14) . . ? C28 C23 C24 118.60(11) . . ? C28 C23 C2 123.42(10) . . ? C24 C23 C2 117.93(10) . . ? C25 C24 C23 121.00(11) . . ? C25 C24 H24 119.5(9) . . ? C23 C24 H24 119.5(9) . . ? C26 C25 C24 119.76(11) . . ? C26 C25 H25 120.2(9) . . ? C24 C25 H25 120.1(9) . . ? C27 C26 C25 119.82(11) . . ? C27 C26 H26 119.7(10) . . ? C25 C26 H26 120.5(10) . . ? C26 C27 C28 120.41(12) . . ? C26 C27 H27 120.4(10) . . ? C28 C27 H27 119.2(10) . . ? C27 C28 C23 120.39(11) . . ? C27 C28 H28 119.7(10) . . ? C23 C28 H28 119.9(10) . . ? 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 C13 O1 C1 C5 -23.12(10) . . . . ? C13 O1 C1 C16 96.30(10) . . . . ? C13 O1 C1 C2 -135.78(9) . . . . ? O1 C1 C2 C23 -90.47(11) . . . . ? C5 C1 C2 C23 157.05(9) . . . . ? C16 C1 C2 C23 35.25(13) . . . . ? O1 C1 C2 C3 139.82(9) . . . . ? C5 C1 C2 C3 27.34(10) . . . . ? C16 C1 C2 C3 -94.46(10) . . . . ? C23 C2 C3 O2 31.70(17) . . . . ? C1 C2 C3 O2 159.58(11) . . . . ? C23 C2 C3 C4 -151.82(10) . . . . ? C1 C2 C3 C4 -23.93(11) . . . . ? C6 O3 C4 C5 -125.23(13) . . . . ? C6 O3 C4 C3 55.94(15) . . . . ? O2 C3 C4 C5 -172.50(12) . . . . ? C2 C3 C4 C5 10.99(13) . . . . ? O2 C3 C4 O3 6.53(19) . . . . ? C2 C3 C4 O3 -169.98(10) . . . . ? O3 C4 C5 C8 26.3(2) . . . . ? C3 C4 C5 C8 -154.76(15) . . . . ? O3 C4 C5 C1 -171.15(11) . . . . ? C3 C4 C5 C1 7.81(13) . . . . ? O1 C1 C5 C4 -143.58(9) . . . . ? C16 C1 C5 C4 99.26(11) . . . . ? C2 C1 C5 C4 -23.22(12) . . . . ? O1 C1 C5 C8 25.57(10) . . . . ? C16 C1 C5 C8 -91.58(10) . . . . ? C2 C1 C5 C8 145.94(9) . . . . ? C4 O3 C6 C7 -154.76(11) . . . . ? C4 C5 C8 C13 144.90(16) . . . . ? C1 C5 C8 C13 -18.22(11) . . . . ? C4 C5 C8 C9 -28.3(3) . . . . ? C1 C5 C8 C9 168.59(13) . . . . ? C14 O4 C9 C10 1.91(16) . . . . ? C14 O4 C9 C8 -176.78(10) . . . . ? C13 C8 C9 O4 177.67(10) . . . . ? C5 C8 C9 O4 -9.79(19) . . . . ? C13 C8 C9 C10 -1.10(16) . . . . ? C5 C8 C9 C10 171.45(12) . . . . ? O4 C9 C10 C11 -177.71(10) . . . . ? C8 C9 C10 C11 0.96(17) . . . . ? C15 O5 C11 C12 6.21(16) . . . . ? C15 O5 C11 C10 -173.60(10) . . . . ? C9 C10 C11 O5 179.06(10) . . . . ? C9 C10 C11 C12 -0.75(17) . . . . ? O5 C11 C12 C13 -179.14(10) . . . . ? C10 C11 C12 C13 0.65(16) . . . . ? C1 O1 C13 C12 -169.68(10) . . . . ? C1 O1 C13 C8 12.87(12) . . . . ? C11 C12 C13 O1 -178.00(10) . . . . ? C11 C12 C13 C8 -0.84(16) . . . . ? C9 C8 C13 O1 178.47(9) . . . . ? C5 C8 C13 O1 3.84(13) . . . . ? C9 C8 C13 C12 1.09(17) . . . . ? C5 C8 C13 C12 -173.53(11) . . . . ? O1 C1 C16 C17 9.05(14) . . . . ? C5 C1 C16 C17 123.06(11) . . . . ? C2 C1 C16 C17 -119.84(11) . . . . ? O1 C1 C16 C21 -171.56(10) . . . . ? C5 C1 C16 C21 -57.55(13) . . . . ? C2 C1 C16 C21 59.55(13) . . . . ? C21 C16 C17 C18 0.60(17) . . . . ? C1 C16 C17 C18 180.00(10) . . . . ? C16 C17 C18 C19 -0.65(17) . . . . ? C22 O6 C19 C18 -4.11(18) . . . . ? C22 O6 C19 C20 175.97(12) . . . . ? C17 C18 C19 O6 -179.87(11) . . . . ? C17 C18 C19 C20 0.04(17) . . . . ? O6 C19 C20 C21 -179.48(11) . . . . ? C18 C19 C20 C21 0.59(18) . . . . ? C19 C20 C21 C16 -0.65(19) . . . . ? C17 C16 C21 C20 0.05(17) . . . . ? C1 C16 C21 C20 -179.36(11) . . . . ? C3 C2 C23 C28 16.89(16) . . . . ? C1 C2 C23 C28 -103.46(12) . . . . ? C3 C2 C23 C24 -165.86(10) . . . . ? C1 C2 C23 C24 73.79(13) . . . . ? C28 C23 C24 C25 0.57(17) . . . . ? C2 C23 C24 C25 -176.82(10) . . . . ? C23 C24 C25 C26 -1.54(18) . . . . ? C24 C25 C26 C27 1.17(18) . . . . ? C25 C26 C27 C28 0.13(19) . . . . ? C26 C27 C28 C23 -1.11(19) . . . . ? C24 C23 C28 C27 0.75(17) . . . . ? C2 C23 C28 C27 177.98(11) . . . . ? _diffrn_measured_fraction_theta_max 0.992 _diffrn_reflns_theta_full 32.57 _diffrn_measured_fraction_theta_full 0.992 _refine_diff_density_max 0.438 _refine_diff_density_min -0.250 _refine_diff_density_rms 0.056