data_cjg01 _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'C25 H30 O6' _chemical_formula_sum 'C25 H30 O6' _chemical_formula_weight 426.49 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 I2 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y, -z' 'x+1/2, y+1/2, z+1/2' '-x+1/2, y+1/2, -z+1/2' _cell_length_a 16.9929(9) _cell_length_b 7.3879(4) _cell_length_c 17.1390(9) _cell_angle_alpha 90.00 _cell_angle_beta 95.180(3) _cell_angle_gamma 90.00 _cell_volume 2142.9(2) _cell_formula_units_Z 4 _cell_measurement_temperature 100(2) _cell_measurement_reflns_used 9876 _cell_measurement_theta_min 2.39 _cell_measurement_theta_max 31.82 _exptl_crystal_description Block _exptl_crystal_colour Colorless _exptl_crystal_size_max 0.21 _exptl_crystal_size_mid 0.21 _exptl_crystal_size_min 0.19 _exptl_crystal_density_meas . _exptl_crystal_density_diffrn 1.322 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 912 _exptl_absorpt_coefficient_mu 0.094 _exptl_absorpt_correction_type none _exptl_absorpt_correction_T_min 0.9806 _exptl_absorpt_correction_T_max 0.9824 _exptl_absorpt_process_details ? _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 KAPPA APEX II' _diffrn_measurement_method '\w scans; 12 settings' _diffrn_detector_area_resol_mean ? _diffrn_reflns_number 30291 _diffrn_reflns_av_R_equivalents 0.0359 _diffrn_reflns_av_sigmaI/netI 0.0315 _diffrn_reflns_limit_h_min -25 _diffrn_reflns_limit_h_max 25 _diffrn_reflns_limit_k_min -10 _diffrn_reflns_limit_k_max 10 _diffrn_reflns_limit_l_min -25 _diffrn_reflns_limit_l_max 25 _diffrn_reflns_theta_min 2.39 _diffrn_reflns_theta_max 31.83 _reflns_number_total 7321 _reflns_number_gt 6673 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Bruker APEX2 v2009.7-0' _computing_cell_refinement 'Bruker SAINT-Plus v7.66A' _computing_data_reduction 'Bruker SAINT-Plus v7.66A' _computing_structure_solution 'SHELXS-97 (Sheldrick, 2008)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 2008)' _computing_molecular_graphics 'Bruker XP v5.1' _computing_publication_material 'Bruker XCIF 2008' _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 matrix' _refine_ls_weighting_scheme Sigma _refine_ls_weighting_details 'w=1/s^2^(Fo^2^)' _atom_sites_solution_primary 'Direct methods' _atom_sites_solution_secondary 'Difference Fourier map' _atom_sites_solution_hydrogens 'Difference Fourier map' _refine_ls_hydrogen_treatment Unrestrained _chemical_absolute_configuration unk _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881' _refine_ls_abs_structure_Flack 0.2(5) _refine_ls_number_reflns 7321 _refine_ls_number_parameters 400 _refine_ls_number_restraints 1 _refine_ls_R_factor_all 0.0407 _refine_ls_R_factor_gt 0.0361 _refine_ls_wR_factor_ref 0.0565 _refine_ls_wR_factor_gt 0.0561 _refine_ls_goodness_of_fit_ref 1.977 _refine_ls_restrained_S_all 1.977 _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 0.31807(4) 0.01814(11) 0.46165(4) 0.01772(17) Uani 1 1 d . . . O2 O 0.31665(5) -0.26418(11) 0.50302(5) 0.0281(2) Uani 1 1 d . . . O3 O -0.08141(5) 0.63957(12) 0.36019(5) 0.0308(2) Uani 1 1 d . . . O4 O -0.15317(5) 0.39299(14) 0.32898(5) 0.0278(2) Uani 1 1 d . . . O5 O -0.02798(5) 0.07774(14) 0.37375(5) 0.02410(19) Uani 1 1 d . . . O6 O -0.02401(6) -0.07418(12) 0.22309(5) 0.0343(2) Uani 1 1 d . . . C1 C 0.28139(6) -0.12224(17) 0.49322(6) 0.0189(2) Uani 1 1 d . . . C2 C 0.19827(7) -0.09884(17) 0.50849(6) 0.0195(2) Uani 1 1 d . . . C3 C 0.15668(6) 0.04219(16) 0.48035(6) 0.0178(2) Uani 1 1 d . . . C4 C 0.19161(6) 0.19512(15) 0.43685(6) 0.0137(2) Uani 1 1 d . . . C5 C 0.28292(6) 0.20161(15) 0.46101(6) 0.0149(2) Uani 1 1 d . . . C6 C 0.30332(7) 0.27707(17) 0.54352(7) 0.0204(2) Uani 1 1 d . . . C7 C 0.32836(7) 0.30562(19) 0.40361(7) 0.0209(2) Uani 1 1 d . . . C8 C 0.17084(6) 0.16228(15) 0.34813(6) 0.0138(2) Uani 1 1 d . . . C9 C 0.11714(6) 0.26182(15) 0.30504(6) 0.0134(2) Uani 1 1 d . . . C10 C 0.06657(6) 0.40949(15) 0.33749(6) 0.0147(2) Uani 1 1 d . . . C11 C 0.07121(6) 0.40237(18) 0.42707(6) 0.0187(2) Uani 1 1 d . . . C12 C 0.15606(7) 0.37600(17) 0.46186(6) 0.0184(2) Uani 1 1 d . . . C13 C 0.21101(7) 0.00421(18) 0.31145(7) 0.0200(2) Uani 1 1 d . . . C14 C 0.09491(8) 0.59665(17) 0.31200(8) 0.0212(2) Uani 1 1 d . . . C15 C 0.10259(6) 0.23454(18) 0.21666(6) 0.0165(2) Uani 1 1 d . . . C16 C 0.01378(6) 0.22887(15) 0.18463(6) 0.0149(2) Uani 1 1 d . . . C17 C -0.02410(6) 0.39780(15) 0.21265(6) 0.0146(2) Uani 1 1 d . . . C18 C -0.02052(6) 0.37510(16) 0.30185(6) 0.0147(2) Uani 1 1 d . . . C19 C 0.00494(8) 0.1928(2) 0.09696(7) 0.0233(3) Uani 1 1 d . . . C20 C -0.05515(7) 0.53219(17) 0.16986(7) 0.0217(3) Uani 1 1 d . . . C21 C -0.02251(7) 0.08729(17) 0.23338(6) 0.0194(2) Uani 1 1 d . . . C22 C -0.05224(6) 0.17855(16) 0.30510(6) 0.0182(2) Uani 1 1 d . . . C23 C -0.14339(6) 0.20926(19) 0.30052(7) 0.0247(3) Uani 1 1 d . . . C24 C -0.08441(7) 0.48815(18) 0.33438(7) 0.0224(3) Uani 1 1 d . . . C25 C -0.19165(8) 0.1836(2) 0.22293(8) 0.0318(3) Uani 1 1 d . . . H5 H -0.0329(10) -0.033(3) 0.3632(10) 0.064(6) Uiso 1 1 d . . . H2 H 0.1771(6) -0.1928(17) 0.5358(6) 0.015(3) Uiso 1 1 d . . . H3 H 0.1022(7) 0.0512(17) 0.4872(6) 0.021(3) Uiso 1 1 d . . . H6A H 0.2764(7) 0.212(2) 0.5841(8) 0.037(4) Uiso 1 1 d . . . H6B H 0.2944(7) 0.407(2) 0.5466(7) 0.023(3) Uiso 1 1 d . . . H6C H 0.3609(8) 0.2669(17) 0.5562(7) 0.026(3) Uiso 1 1 d . . . H7A H 0.3838(8) 0.2973(19) 0.4187(7) 0.032(4) Uiso 1 1 d . . . H7B H 0.3133(8) 0.431(2) 0.4044(8) 0.037(4) Uiso 1 1 d . . . H7C H 0.3180(7) 0.2653(17) 0.3503(7) 0.022(3) Uiso 1 1 d . . . H11A H 0.0517(6) 0.5118(17) 0.4479(7) 0.016(3) Uiso 1 1 d . . . H11B H 0.0351(7) 0.2979(17) 0.4431(7) 0.021(3) Uiso 1 1 d . . . H12A H 0.1575(7) 0.3796(19) 0.5164(7) 0.027(3) Uiso 1 1 d . . . H12B H 0.1912(6) 0.4740(16) 0.4469(6) 0.014(3) Uiso 1 1 d . . . H13A H 0.1742(7) -0.0731(18) 0.2800(7) 0.026(3) Uiso 1 1 d . . . H13B H 0.2363(8) -0.077(2) 0.3496(8) 0.037(4) Uiso 1 1 d . . . H13C H 0.2513(8) 0.041(2) 0.2749(8) 0.046(4) Uiso 1 1 d . . . H14A H 0.0589(8) 0.692(2) 0.3300(8) 0.038(4) Uiso 1 1 d . . . H14B H 0.0988(7) 0.6059(17) 0.2562(7) 0.024(3) Uiso 1 1 d . . . H14C H 0.1473(7) 0.6178(17) 0.3380(7) 0.027(4) Uiso 1 1 d . . . H15A H 0.1265(7) 0.3307(16) 0.1888(6) 0.016(3) Uiso 1 1 d . . . H15B H 0.1260(6) 0.1255(16) 0.2013(7) 0.014(3) Uiso 1 1 d . . . H19A H -0.0497(7) 0.2013(17) 0.0761(6) 0.021(3) Uiso 1 1 d . . . H19B H 0.0238(7) 0.0705(19) 0.0877(7) 0.033(4) Uiso 1 1 d . . . H19C H 0.0368(8) 0.275(2) 0.0704(8) 0.035(4) Uiso 1 1 d . . . H20A H -0.0563(6) 0.5338(17) 0.1138(7) 0.019(3) Uiso 1 1 d . . . H20B H -0.0757(7) 0.6364(17) 0.1919(7) 0.021(3) Uiso 1 1 d . . . H23 H -0.1647(7) 0.1358(17) 0.3427(7) 0.029(4) Uiso 1 1 d . . . H25A H -0.2467(8) 0.2145(18) 0.2274(7) 0.032(4) Uiso 1 1 d . . . H25B H -0.1870(7) 0.053(2) 0.2058(8) 0.039(4) Uiso 1 1 d . . . H25C H -0.1740(8) 0.2584(19) 0.1805(8) 0.036(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 0.0134(4) 0.0161(4) 0.0235(4) 0.0028(3) 0.0008(3) 0.0035(3) O2 0.0250(4) 0.0187(5) 0.0396(5) 0.0053(4) -0.0032(4) 0.0046(4) O3 0.0285(5) 0.0350(6) 0.0280(5) -0.0106(4) -0.0032(4) 0.0168(4) O4 0.0138(4) 0.0445(6) 0.0253(4) -0.0023(4) 0.0029(3) 0.0080(4) O5 0.0233(4) 0.0286(5) 0.0203(4) 0.0103(4) 0.0016(3) -0.0005(4) O6 0.0431(6) 0.0173(5) 0.0423(6) -0.0011(4) 0.0036(5) -0.0021(4) C1 0.0185(5) 0.0183(6) 0.0188(5) 0.0016(5) -0.0034(4) -0.0009(5) C2 0.0196(5) 0.0206(6) 0.0183(5) 0.0050(5) 0.0017(4) -0.0036(5) C3 0.0137(5) 0.0252(7) 0.0148(5) 0.0010(5) 0.0030(4) -0.0011(5) C4 0.0129(5) 0.0158(6) 0.0124(5) 0.0017(4) 0.0002(4) 0.0029(4) C5 0.0133(5) 0.0127(6) 0.0185(5) 0.0015(4) -0.0005(4) 0.0012(4) C6 0.0200(6) 0.0205(7) 0.0195(6) 0.0010(5) -0.0045(5) 0.0020(5) C7 0.0176(6) 0.0221(7) 0.0228(6) 0.0048(5) 0.0010(5) -0.0024(5) C8 0.0119(5) 0.0151(5) 0.0145(5) -0.0001(4) 0.0030(4) -0.0003(4) C9 0.0122(5) 0.0162(6) 0.0121(5) -0.0011(4) 0.0025(4) -0.0007(4) C10 0.0141(5) 0.0168(6) 0.0128(5) -0.0004(4) -0.0009(4) 0.0034(4) C11 0.0182(5) 0.0251(7) 0.0127(5) -0.0032(5) 0.0006(4) 0.0087(5) C12 0.0201(6) 0.0227(6) 0.0118(5) -0.0030(5) -0.0022(4) 0.0066(5) C13 0.0192(6) 0.0218(6) 0.0185(6) -0.0024(5) -0.0003(5) 0.0069(5) C14 0.0218(6) 0.0186(6) 0.0220(6) 0.0004(5) -0.0044(5) 0.0005(5) C15 0.0139(5) 0.0231(6) 0.0128(5) 0.0001(5) 0.0017(4) 0.0032(5) C16 0.0135(5) 0.0186(6) 0.0124(5) -0.0001(4) -0.0008(4) 0.0023(4) C17 0.0132(5) 0.0157(6) 0.0146(5) 0.0001(5) -0.0001(4) -0.0013(4) C18 0.0131(5) 0.0176(6) 0.0135(5) 0.0005(4) 0.0011(4) 0.0050(4) C19 0.0206(6) 0.0344(8) 0.0141(5) -0.0033(5) -0.0020(5) 0.0057(6) C20 0.0252(6) 0.0189(6) 0.0201(6) 0.0007(5) -0.0030(5) 0.0016(5) C21 0.0151(5) 0.0209(6) 0.0213(6) 0.0027(5) -0.0025(4) 0.0014(5) C22 0.0146(5) 0.0240(6) 0.0159(5) 0.0057(5) 0.0014(4) 0.0002(5) C23 0.0152(5) 0.0342(7) 0.0252(6) 0.0047(6) 0.0039(5) -0.0012(5) C24 0.0166(6) 0.0351(8) 0.0149(5) 0.0004(5) -0.0013(4) 0.0103(5) C25 0.0172(6) 0.0438(9) 0.0337(7) 0.0016(7) -0.0023(5) -0.0035(6) _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 C1 1.3483(14) . ? O1 C5 1.4809(13) . ? O2 C1 1.2119(14) . ? O3 C24 1.2023(15) . ? O4 C24 1.3595(14) . ? O4 C23 1.4569(16) . ? O5 C22 1.4218(13) . ? O5 H5 0.841(19) . ? O6 C21 1.2058(15) . ? C1 C2 1.4697(15) . ? C2 C3 1.3251(16) . ? C2 H2 0.928(11) . ? C3 C4 1.5048(15) . ? C3 H3 0.946(11) . ? C4 C12 1.5430(16) . ? C4 C8 1.5488(14) . ? C4 C5 1.5702(14) . ? C5 C7 1.5138(16) . ? C5 C6 1.5305(16) . ? C6 H6A 0.989(14) . ? C6 H6B 0.977(14) . ? C6 H6C 0.985(13) . ? C7 H7A 0.955(14) . ? C7 H7B 0.959(15) . ? C7 H7C 0.962(12) . ? C8 C9 1.3406(14) . ? C8 C13 1.5174(15) . ? C9 C10 1.5245(15) . ? C9 C15 1.5260(15) . ? C10 C11 1.5310(14) . ? C10 C14 1.5404(17) . ? C10 C18 1.5700(14) . ? C11 C12 1.5222(15) . ? C11 H11A 0.955(12) . ? C11 H11B 1.039(12) . ? C12 H12A 0.933(12) . ? C12 H12B 0.988(11) . ? C13 H13A 0.973(13) . ? C13 H13B 0.958(15) . ? C13 H13C 1.006(14) . ? C14 H14A 0.998(15) . ? C14 H14B 0.966(12) . ? C14 H14C 0.971(13) . ? C15 C16 1.5591(15) . ? C15 H15A 0.966(12) . ? C15 H15B 0.947(12) . ? C16 C17 1.5029(15) . ? C16 C21 1.5052(16) . ? C16 C19 1.5200(15) . ? C17 C20 1.3162(16) . ? C17 C18 1.5337(14) . ? C18 C24 1.5154(15) . ? C18 C22 1.5517(16) . ? C19 H19A 0.966(12) . ? C19 H19B 0.977(14) . ? C19 H19C 0.954(14) . ? C20 H20A 0.959(12) . ? C20 H20B 0.938(12) . ? C21 C22 1.5274(16) . ? C22 C23 1.5603(15) . ? C23 C25 1.5099(18) . ? C23 H23 0.997(13) . ? C25 H25A 0.972(13) . ? C25 H25B 1.014(16) . ? C25 H25C 0.982(14) . ? 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 C1 O1 C5 120.41(8) . . ? C24 O4 C23 112.42(8) . . ? C22 O5 H5 108.5(12) . . ? O2 C1 O1 118.72(10) . . ? O2 C1 C2 123.24(11) . . ? O1 C1 C2 117.88(10) . . ? C3 C2 C1 121.15(11) . . ? C3 C2 H2 123.6(7) . . ? C1 C2 H2 115.1(7) . . ? C2 C3 C4 123.32(10) . . ? C2 C3 H3 120.4(8) . . ? C4 C3 H3 116.3(8) . . ? C3 C4 C12 109.32(8) . . ? C3 C4 C8 107.68(9) . . ? C12 C4 C8 110.37(9) . . ? C3 C4 C5 108.47(8) . . ? C12 C4 C5 107.61(9) . . ? C8 C4 C5 113.32(8) . . ? O1 C5 C7 103.90(8) . . ? O1 C5 C6 105.60(9) . . ? C7 C5 C6 109.23(10) . . ? O1 C5 C4 111.25(8) . . ? C7 C5 C4 113.21(9) . . ? C6 C5 C4 113.00(9) . . ? C5 C6 H6A 113.1(8) . . ? C5 C6 H6B 112.7(7) . . ? H6A C6 H6B 110.8(11) . . ? C5 C6 H6C 108.2(7) . . ? H6A C6 H6C 108.7(10) . . ? H6B C6 H6C 102.7(10) . . ? C5 C7 H7A 109.9(8) . . ? C5 C7 H7B 109.1(8) . . ? H7A C7 H7B 108.5(11) . . ? C5 C7 H7C 113.6(7) . . ? H7A C7 H7C 109.2(10) . . ? H7B C7 H7C 106.6(11) . . ? C9 C8 C13 120.21(9) . . ? C9 C8 C4 122.57(9) . . ? C13 C8 C4 117.14(9) . . ? C8 C9 C10 124.73(9) . . ? C8 C9 C15 121.04(9) . . ? C10 C9 C15 114.24(9) . . ? C9 C10 C11 111.19(9) . . ? C9 C10 C14 109.76(9) . . ? C11 C10 C14 109.03(10) . . ? C9 C10 C18 106.55(9) . . ? C11 C10 C18 110.24(8) . . ? C14 C10 C18 110.05(9) . . ? C12 C11 C10 111.00(9) . . ? C12 C11 H11A 108.1(7) . . ? C10 C11 H11A 110.9(7) . . ? C12 C11 H11B 111.3(7) . . ? C10 C11 H11B 108.2(6) . . ? H11A C11 H11B 107.3(9) . . ? C11 C12 C4 112.50(10) . . ? C11 C12 H12A 109.0(7) . . ? C4 C12 H12A 109.1(8) . . ? C11 C12 H12B 112.2(7) . . ? C4 C12 H12B 107.6(6) . . ? H12A C12 H12B 106.1(11) . . ? C8 C13 H13A 113.0(7) . . ? C8 C13 H13B 112.8(8) . . ? H13A C13 H13B 103.8(11) . . ? C8 C13 H13C 114.2(9) . . ? H13A C13 H13C 104.5(10) . . ? H13B C13 H13C 107.7(11) . . ? C10 C14 H14A 109.1(8) . . ? C10 C14 H14B 113.3(8) . . ? H14A C14 H14B 110.8(11) . . ? C10 C14 H14C 108.2(7) . . ? H14A C14 H14C 107.8(11) . . ? H14B C14 H14C 107.5(10) . . ? C9 C15 C16 114.71(9) . . ? C9 C15 H15A 110.9(7) . . ? C16 C15 H15A 106.4(7) . . ? C9 C15 H15B 110.8(7) . . ? C16 C15 H15B 107.2(7) . . ? H15A C15 H15B 106.4(8) . . ? C17 C16 C21 101.00(8) . . ? C17 C16 C19 117.03(10) . . ? C21 C16 C19 114.72(10) . . ? C17 C16 C15 107.10(9) . . ? C21 C16 C15 104.78(9) . . ? C19 C16 C15 111.04(9) . . ? C20 C17 C16 127.59(10) . . ? C20 C17 C18 128.01(11) . . ? C16 C17 C18 104.37(9) . . ? C24 C18 C17 109.95(9) . . ? C24 C18 C22 103.88(9) . . ? C17 C18 C22 98.94(9) . . ? C24 C18 C10 116.69(9) . . ? C17 C18 C10 108.74(8) . . ? C22 C18 C10 117.11(9) . . ? C16 C19 H19A 111.1(6) . . ? C16 C19 H19B 108.5(8) . . ? H19A C19 H19B 108.6(10) . . ? C16 C19 H19C 110.5(8) . . ? H19A C19 H19C 110.6(11) . . ? H19B C19 H19C 107.4(11) . . ? C17 C20 H20A 122.6(8) . . ? C17 C20 H20B 122.7(7) . . ? H20A C20 H20B 114.7(10) . . ? O6 C21 C16 127.63(11) . . ? O6 C21 C22 123.38(11) . . ? C16 C21 C22 108.78(10) . . ? O5 C22 C21 110.03(10) . . ? O5 C22 C18 116.37(9) . . ? C21 C22 C18 104.06(8) . . ? O5 C22 C23 109.28(8) . . ? C21 C22 C23 115.00(9) . . ? C18 C22 C23 102.04(9) . . ? O4 C23 C25 110.03(11) . . ? O4 C23 C22 105.15(9) . . ? C25 C23 C22 118.94(10) . . ? O4 C23 H23 101.8(7) . . ? C25 C23 H23 111.5(7) . . ? C22 C23 H23 107.9(7) . . ? O3 C24 O4 120.93(11) . . ? O3 C24 C18 129.80(12) . . ? O4 C24 C18 109.25(10) . . ? C23 C25 H25A 110.6(8) . . ? C23 C25 H25B 108.9(8) . . ? H25A C25 H25B 110.3(11) . . ? C23 C25 H25C 113.8(8) . . ? H25A C25 H25C 106.6(11) . . ? H25B C25 H25C 106.5(11) . . ? loop_ _geom_hbond_atom_site_label_D _geom_hbond_atom_site_label_H _geom_hbond_atom_site_label_A _geom_hbond_distance_DH _geom_hbond_distance_HA _geom_hbond_distance_DA _geom_hbond_angle_DHA _geom_hbond_site_symmetry_A O5 H5 O3 0.841(19) 2.554(19) 3.3644(14) 162.2(15) 1_545 _diffrn_measured_fraction_theta_max 0.999 _diffrn_reflns_theta_full 31.83 _diffrn_measured_fraction_theta_full 0.999 _refine_diff_density_max 0.284 _refine_diff_density_min -0.217 _refine_diff_density_rms 0.043