####################################################################### # # Cambridge Crystallographic Data Centre # CCDC # ####################################################################### # # This CIF contains data from an original supplementary publication # deposited with the CCDC, and may include chemical, crystal, # experimental, refinement, atomic coordinates, # anisotropic displacement parameters and molecular geometry data, # as required by the journal to which it was submitted. # # This CIF is provided on the understanding that it is used for bona # fide research purposes only. It may contain copyright material # of the CCDC or of third parties, and may not be copied or further # disseminated in any form, whether machine-readable or not, # except for the purpose of generating routine backup copies # on your local computer system. # # For further information on the CCDC, data deposition and # data retrieval see: # www.ccdc.cam.ac.uk # # Bona fide researchers may freely download Mercury and enCIFer # from this site to visualise CIF-encoded structures and # to carry out CIF format checking respectively. # ####################################################################### data_ral01 _database_code_depnum_ccdc_archive 'CCDC 603905' _audit_creation_method SHELXL-97 _chemical_name_systematic ; 3,4-Dicarbomethoxy-2,5-di-(4\^A-acetoxy-3\^A'-methoxy phenyl)-2,3,4,5- tetrahydrofuran ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'C26 H28 O11' _chemical_formula_sum 'C26 H28 O11' _chemical_formula_weight 516.48 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 Orthorhombic _symmetry_space_group_name_H-M 'P b c a ' _symmetry_space_group_name_Hall '-P 2ac 2ab ' _symmetry_int_tables_number 61 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, -y, z+1/2' '-x, y+1/2, -z+1/2' 'x+1/2, -y+1/2, -z' '-x, -y, -z' 'x-1/2, y, -z-1/2' 'x, -y-1/2, z-1/2' '-x-1/2, y-1/2, z' _cell_length_a 7.3722(6) _cell_length_b 25.899(2) _cell_length_c 26.760(2) _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 90.00 _cell_volume 5109.4(7) _cell_formula_units_Z 8 _cell_measurement_temperature 173(2) _cell_measurement_reflns_used 16169 _cell_measurement_theta_min 2.1887 _cell_measurement_theta_max 26.3863 _exptl_crystal_description block _exptl_crystal_colour colorless _exptl_crystal_size_max 0.43 _exptl_crystal_size_mid 0.32 _exptl_crystal_size_min 0.26 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.343 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 2176 _exptl_absorpt_coefficient_mu 0.106 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; SADABS (Bruker-AXS, 2003) ; _exptl_absorpt_correction_T_min 0.9560 _exptl_absorpt_correction_T_max 0.9731 _exptl_special_details ; ? ; _diffrn_ambient_temperature 173(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type Mo-K\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'Bruker CCD-1000 area detector' _diffrn_measurement_method '0.30\% \w scans' _diffrn_detector_area_resol_mean ? _diffrn_standards_number 0 _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 39503 _diffrn_reflns_av_R_equivalents 0.0350 _diffrn_reflns_av_sigmaI/netI 0.0211 _diffrn_reflns_limit_h_min -9 _diffrn_reflns_limit_h_max 9 _diffrn_reflns_limit_k_min -32 _diffrn_reflns_limit_k_max 32 _diffrn_reflns_limit_l_min -33 _diffrn_reflns_limit_l_max 33 _diffrn_reflns_theta_min 2.77 _diffrn_reflns_theta_max 26.40 _reflns_number_total 5229 _reflns_number_gt 4555 _reflns_threshold_expression I>2\s(I) _computing_data_collection 'SMART Ver. 5.622 (Bruker-AXS, 2003)' _computing_cell_refinement 'SAINT Ver. 6.22 (Bruker-AXS, 2003)' _computing_data_reduction 'SAINT Ver. 6.22' _computing_structure_solution 'SHELXTL Ver. 6.10 (Bruker-AXS, 2003)' _computing_structure_refinement 'SHELXTL Ver. 6.10' _computing_molecular_graphics 'SHELXTL Ver. 6.10' _computing_publication_material 'SHELXTL Ver. 6.10' _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^)+(0.0654P)^2^+3.8732P] 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_extinction_coef ? _refine_ls_number_reflns 5229 _refine_ls_number_parameters 335 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0514 _refine_ls_R_factor_gt 0.0453 _refine_ls_wR_factor_ref 0.1280 _refine_ls_wR_factor_gt 0.1220 _refine_ls_goodness_of_fit_ref 1.046 _refine_ls_restrained_S_all 1.046 _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 0.3046(2) 0.45404(6) 0.00674(5) 0.0475(4) Uani 1 1 d . . . O2 O 0.53065(17) 0.40405(5) -0.02273(4) 0.0269(3) Uani 1 1 d . . . O3 O 0.27566(17) 0.33203(5) -0.00969(4) 0.0264(3) Uani 1 1 d . . . O4 O 0.46099(19) 0.30414(5) 0.27113(4) 0.0300(3) Uani 1 1 d . . . O5 O 0.38853(17) 0.36819(4) 0.21839(4) 0.0240(3) Uani 1 1 d . . . O6 O 0.04915(17) 0.17940(5) 0.19911(5) 0.0282(3) Uani 1 1 d . . . O7 O 0.13148(16) 0.22405(5) 0.13119(4) 0.0256(3) Uani 1 1 d . . . O8 O 0.54605(15) 0.22625(4) 0.13681(4) 0.0184(2) Uani 1 1 d . . . O9 O 0.35684(17) 0.01880(4) 0.23142(4) 0.0247(3) Uani 1 1 d . . . O10 O 0.29632(16) -0.00924(4) 0.13619(4) 0.0245(3) Uani 1 1 d . . . O11 O 0.58364(17) -0.03851(4) 0.13664(5) 0.0274(3) Uani 1 1 d . . . C1 C 0.4022(3) 0.46389(8) -0.07877(7) 0.0395(5) Uani 1 1 d . . . H1A H 0.3086 0.4906 -0.0814 0.059 Uiso 1 1 calc R . . H1B H 0.3778 0.4366 -0.1032 0.059 Uiso 1 1 calc R . . H1C H 0.5214 0.4792 -0.0855 0.059 Uiso 1 1 calc R . . C2 C 0.4007(3) 0.44155(7) -0.02732(7) 0.0318(4) Uani 1 1 d . . . C3 C 0.5314(2) 0.37522(6) 0.02158(6) 0.0232(3) Uani 1 1 d . . . C4 C 0.4019(2) 0.33584(6) 0.02741(6) 0.0204(3) Uani 1 1 d . . . C5 C 0.4092(2) 0.30481(6) 0.06958(6) 0.0187(3) Uani 1 1 d . . . H5A H 0.3229 0.2779 0.0739 0.022 Uiso 1 1 calc R . . C6 C 0.5429(2) 0.31294(6) 0.10585(6) 0.0185(3) Uani 1 1 d . . . C7 C 0.6684(2) 0.35228(7) 0.09975(6) 0.0255(4) Uani 1 1 d . . . H7A H 0.7589 0.3579 0.1244 0.031 Uiso 1 1 calc R . . C8 C 0.6621(2) 0.38372(7) 0.05724(7) 0.0278(4) Uani 1 1 d . . . H8A H 0.7477 0.4108 0.0531 0.033 Uiso 1 1 calc R . . C9 C 0.1458(3) 0.29153(8) -0.00539(7) 0.0349(4) Uani 1 1 d . . . H9A H 0.0629 0.2927 -0.0340 0.052 Uiso 1 1 calc R . . H9B H 0.0766 0.2959 0.0256 0.052 Uiso 1 1 calc R . . H9C H 0.2084 0.2582 -0.0048 0.052 Uiso 1 1 calc R . . C10 C 0.5451(2) 0.27933(6) 0.15169(6) 0.0181(3) Uani 1 1 d . . . H10A H 0.6564 0.2869 0.1717 0.022 Uiso 1 1 calc R . . C11 C 0.3727(2) 0.28434(6) 0.18598(5) 0.0175(3) Uani 1 1 d . . . H11A H 0.2702 0.2993 0.1662 0.021 Uiso 1 1 calc R . . C12 C 0.3268(2) 0.22836(6) 0.20086(6) 0.0192(3) Uani 1 1 d . . . H12A H 0.3225 0.2252 0.2381 0.023 Uiso 1 1 calc R . . C13 C 0.4920(2) 0.19753(6) 0.17984(6) 0.0189(3) Uani 1 1 d . . . H13A H 0.5924 0.1985 0.2050 0.023 Uiso 1 1 calc R . . C14 C 0.4121(2) 0.31859(6) 0.23057(6) 0.0188(3) Uani 1 1 d . . . C15 C 0.4190(3) 0.40530(6) 0.25821(7) 0.0276(4) Uani 1 1 d . . . H15A H 0.3982 0.4403 0.2455 0.041 Uiso 1 1 calc R . . H15B H 0.5441 0.4023 0.2702 0.041 Uiso 1 1 calc R . . H15C H 0.3350 0.3983 0.2858 0.041 Uiso 1 1 calc R . . C16 C 0.1527(2) 0.20833(6) 0.17836(6) 0.0216(3) Uani 1 1 d . . . C17 C -0.0182(3) 0.20036(8) 0.10460(7) 0.0341(4) Uani 1 1 d . . . H17A H -0.0235 0.2141 0.0705 0.051 Uiso 1 1 calc R . . H17B H -0.1321 0.2081 0.1220 0.051 Uiso 1 1 calc R . . H17C H -0.0003 0.1629 0.1034 0.051 Uiso 1 1 calc R . . C18 C 0.4532(2) 0.14199(6) 0.16658(6) 0.0198(3) Uani 1 1 d . . . C19 C 0.4324(2) 0.10688(6) 0.20592(6) 0.0194(3) Uani 1 1 d . . . H19A H 0.4516 0.1179 0.2394 0.023 Uiso 1 1 calc R . . C20 C 0.3837(2) 0.05602(6) 0.19620(6) 0.0203(3) Uani 1 1 d . . . C21 C 0.3585(2) 0.04093(6) 0.14645(6) 0.0217(3) Uani 1 1 d . . . C22 C 0.3812(2) 0.07503(7) 0.10772(6) 0.0252(4) Uani 1 1 d . . . H22A H 0.3649 0.0638 0.0742 0.030 Uiso 1 1 calc R . . C23 C 0.4280(2) 0.12609(6) 0.11749(6) 0.0250(4) Uani 1 1 d . . . H23A H 0.4426 0.1499 0.0908 0.030 Uiso 1 1 calc R . . C24 C 0.3758(2) 0.03397(7) 0.28271(6) 0.0254(4) Uani 1 1 d . . . H24A H 0.3535 0.0041 0.3044 0.038 Uiso 1 1 calc R . . H24B H 0.2879 0.0612 0.2904 0.038 Uiso 1 1 calc R . . H24C H 0.4989 0.0469 0.2884 0.038 Uiso 1 1 calc R . . C25 C 0.4254(2) -0.04634(6) 0.13044(6) 0.0205(3) Uani 1 1 d . . . C26 C 0.3396(2) -0.09619(6) 0.11476(7) 0.0255(4) Uani 1 1 d . . . H26A H 0.3322 -0.0975 0.0782 0.038 Uiso 1 1 calc R . . H26B H 0.2174 -0.0985 0.1290 0.038 Uiso 1 1 calc R . . H26C H 0.4132 -0.1251 0.1268 0.038 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 0.0629(10) 0.0427(8) 0.0369(8) 0.0118(6) 0.0138(7) 0.0211(8) O2 0.0336(7) 0.0256(6) 0.0216(6) 0.0078(5) 0.0028(5) -0.0008(5) O3 0.0338(7) 0.0258(6) 0.0196(6) 0.0031(5) -0.0054(5) -0.0027(5) O4 0.0476(8) 0.0228(6) 0.0197(6) -0.0017(5) -0.0089(5) 0.0008(5) O5 0.0357(7) 0.0155(5) 0.0209(6) -0.0036(4) -0.0033(5) -0.0010(5) O6 0.0289(7) 0.0239(6) 0.0319(7) -0.0005(5) 0.0049(5) -0.0067(5) O7 0.0227(6) 0.0306(6) 0.0235(6) -0.0032(5) -0.0011(5) -0.0070(5) O8 0.0235(6) 0.0142(5) 0.0175(5) 0.0003(4) 0.0026(4) -0.0001(4) O9 0.0324(6) 0.0175(5) 0.0241(6) 0.0034(4) -0.0024(5) -0.0028(5) O10 0.0248(6) 0.0170(6) 0.0317(6) -0.0044(5) -0.0035(5) -0.0012(5) O11 0.0250(6) 0.0211(6) 0.0360(7) -0.0008(5) -0.0010(5) -0.0011(5) C1 0.0456(12) 0.0406(11) 0.0324(10) 0.0151(8) 0.0009(9) 0.0047(9) C2 0.0386(10) 0.0261(9) 0.0308(9) 0.0071(7) 0.0008(8) 0.0007(8) C3 0.0291(9) 0.0215(8) 0.0189(8) 0.0036(6) 0.0038(6) 0.0011(7) C4 0.0261(8) 0.0185(7) 0.0166(7) -0.0024(6) 0.0005(6) 0.0024(6) C5 0.0222(8) 0.0156(7) 0.0185(7) -0.0019(6) 0.0013(6) -0.0004(6) C6 0.0225(8) 0.0164(7) 0.0164(7) -0.0020(6) 0.0029(6) 0.0013(6) C7 0.0274(9) 0.0253(8) 0.0237(8) 0.0018(6) -0.0035(7) -0.0057(7) C8 0.0309(9) 0.0242(8) 0.0284(9) 0.0046(7) 0.0010(7) -0.0082(7) C9 0.0397(11) 0.0338(10) 0.0312(10) 0.0059(8) -0.0142(8) -0.0100(8) C10 0.0202(8) 0.0163(7) 0.0176(7) -0.0014(6) -0.0006(6) -0.0009(6) C11 0.0213(7) 0.0162(7) 0.0148(7) -0.0012(5) 0.0001(6) -0.0005(6) C12 0.0251(8) 0.0164(7) 0.0160(7) -0.0018(6) 0.0015(6) -0.0020(6) C13 0.0226(8) 0.0174(7) 0.0166(7) 0.0015(6) 0.0002(6) -0.0003(6) C14 0.0198(7) 0.0178(7) 0.0187(7) -0.0018(6) 0.0014(6) -0.0005(6) C15 0.0347(9) 0.0192(8) 0.0290(9) -0.0104(7) -0.0034(7) -0.0006(7) C16 0.0234(8) 0.0173(7) 0.0240(8) -0.0053(6) 0.0042(6) 0.0006(6) C17 0.0298(9) 0.0422(11) 0.0303(10) -0.0010(8) -0.0066(8) -0.0090(8) C18 0.0208(8) 0.0169(7) 0.0217(8) -0.0005(6) -0.0006(6) 0.0016(6) C19 0.0210(8) 0.0183(7) 0.0190(7) -0.0012(6) -0.0024(6) 0.0020(6) C20 0.0184(7) 0.0186(7) 0.0240(8) 0.0024(6) -0.0006(6) 0.0018(6) C21 0.0211(8) 0.0156(7) 0.0282(8) -0.0043(6) -0.0019(6) 0.0006(6) C22 0.0331(9) 0.0232(8) 0.0194(8) -0.0046(6) -0.0011(7) -0.0005(7) C23 0.0335(9) 0.0211(8) 0.0204(8) 0.0011(6) 0.0001(7) -0.0011(7) C24 0.0288(9) 0.0245(8) 0.0230(8) 0.0047(6) -0.0005(7) -0.0003(7) C25 0.0274(9) 0.0190(7) 0.0150(7) 0.0012(6) 0.0000(6) -0.0009(6) C26 0.0308(9) 0.0192(8) 0.0266(8) -0.0021(6) -0.0018(7) -0.0024(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 1.199(2) . yes O2 C2 1.370(2) . yes O2 C3 1.4013(19) . yes O3 C4 1.365(2) . yes O3 C9 1.425(2) . yes O4 C14 1.204(2) . yes O5 C14 1.3365(19) . yes O5 C15 1.4524(19) . yes O6 C16 1.205(2) . yes O7 C16 1.336(2) . yes O7 C17 1.449(2) . yes O8 C13 1.4276(18) . yes O8 C10 1.4312(18) . yes O9 C20 1.3625(19) . yes O9 C24 1.435(2) . yes O10 C25 1.361(2) . yes O10 C21 1.4047(19) . yes O11 C25 1.195(2) . yes C1 C2 1.494(3) . ? C3 C8 1.374(2) . ? C3 C4 1.405(2) . ? C4 C5 1.386(2) . ? C5 C6 1.399(2) . ? C6 C7 1.386(2) . ? C6 C10 1.504(2) . ? C7 C8 1.400(2) . ? C10 C11 1.573(2) . ? C11 C14 1.515(2) . ? C11 C12 1.541(2) . ? C12 C16 1.510(2) . ? C12 C13 1.561(2) . ? C13 C18 1.509(2) . ? C18 C23 1.389(2) . ? C18 C19 1.399(2) . ? C19 C20 1.390(2) . ? C20 C21 1.400(2) . ? C21 C22 1.372(2) . ? C22 C23 1.391(2) . ? C25 C26 1.498(2) . ? 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 O2 C3 117.15(13) . . yes C4 O3 C9 116.93(13) . . yes C14 O5 C15 115.91(13) . . yes C16 O7 C17 115.09(13) . . yes C13 O8 C10 105.94(11) . . yes C20 O9 C24 116.98(12) . . yes C25 O10 C21 116.55(13) . . yes O1 C2 O2 122.44(16) . . ? O1 C2 C1 126.93(18) . . ? O2 C2 C1 110.61(16) . . ? C8 C3 O2 120.34(15) . . ? C8 C3 C4 121.02(15) . . ? O2 C3 C4 118.56(15) . . ? O3 C4 C5 125.20(15) . . ? O3 C4 C3 115.78(14) . . ? C5 C4 C3 119.01(15) . . ? C4 C5 C6 120.29(14) . . ? C7 C6 C5 119.95(14) . . ? C7 C6 C10 120.93(14) . . ? C5 C6 C10 119.10(14) . . ? C6 C7 C8 120.05(15) . . ? C3 C8 C7 119.66(16) . . ? O8 C10 C6 109.22(12) . . ? O8 C10 C11 104.21(11) . . ? C6 C10 C11 114.78(13) . . ? C14 C11 C12 112.93(12) . . ? C14 C11 C10 110.69(12) . . ? C12 C11 C10 104.50(12) . . ? C16 C12 C11 114.02(13) . . ? C16 C12 C13 110.11(12) . . ? C11 C12 C13 102.53(12) . . ? O8 C13 C18 111.09(12) . . ? O8 C13 C12 104.01(12) . . ? C18 C13 C12 115.13(13) . . ? O4 C14 O5 123.91(14) . . ? O4 C14 C11 125.85(14) . . ? O5 C14 C11 110.23(13) . . ? O6 C16 O7 123.43(15) . . ? O6 C16 C12 124.65(15) . . ? O7 C16 C12 111.81(13) . . ? C23 C18 C19 120.27(15) . . ? C23 C18 C13 122.03(14) . . ? C19 C18 C13 117.59(14) . . ? C20 C19 C18 120.23(15) . . ? O9 C20 C19 125.37(15) . . ? O9 C20 C21 116.15(14) . . ? C19 C20 C21 118.48(14) . . ? C22 C21 C20 121.49(15) . . ? C22 C21 O10 119.18(14) . . ? C20 C21 O10 119.18(14) . . ? C21 C22 C23 120.01(15) . . ? C18 C23 C22 119.51(15) . . ? O11 C25 O10 123.14(15) . . ? O11 C25 C26 126.67(15) . . ? O10 C25 C26 110.18(14) . . ? 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 C3 O2 C2 O1 8.8(3) . . . . ? C3 O2 C2 C1 -172.58(16) . . . . ? C2 O2 C3 C8 -105.78(19) . . . . ? C2 O2 C3 C4 77.6(2) . . . . ? C9 O3 C4 C5 -2.6(2) . . . . ? C9 O3 C4 C3 178.36(16) . . . . ? C8 C3 C4 O3 178.15(15) . . . . ? O2 C3 C4 O3 -5.2(2) . . . . ? C8 C3 C4 C5 -1.0(2) . . . . ? O2 C3 C4 C5 175.67(14) . . . . ? O3 C4 C5 C6 -178.64(14) . . . . ? C3 C4 C5 C6 0.4(2) . . . . ? C4 C5 C6 C7 0.2(2) . . . . ? C4 C5 C6 C10 178.82(14) . . . . ? C5 C6 C7 C8 -0.3(2) . . . . ? C10 C6 C7 C8 -178.87(15) . . . . ? O2 C3 C8 C7 -175.68(16) . . . . ? C4 C3 C8 C7 0.9(3) . . . . ? C6 C7 C8 C3 -0.3(3) . . . . ? C13 O8 C10 C6 -162.46(12) . . . . ? C13 O8 C10 C11 -39.36(14) . . . . ? C7 C6 C10 O8 -128.19(15) . . . . ? C5 C6 C10 O8 53.22(18) . . . . ? C7 C6 C10 C11 115.24(17) . . . . ? C5 C6 C10 C11 -63.35(18) . . . . ? O8 C10 C11 C14 139.92(12) . . . . ? C6 C10 C11 C14 -100.68(15) . . . . ? O8 C10 C11 C12 18.07(15) . . . . ? C6 C10 C11 C12 137.46(13) . . . . ? C14 C11 C12 C16 128.13(14) . . . . ? C10 C11 C12 C16 -111.50(14) . . . . ? C14 C11 C12 C13 -112.88(14) . . . . ? C10 C11 C12 C13 7.49(15) . . . . ? C10 O8 C13 C18 169.24(12) . . . . ? C10 O8 C13 C12 44.82(14) . . . . ? C16 C12 C13 O8 90.73(14) . . . . ? C11 C12 C13 O8 -30.96(14) . . . . ? C16 C12 C13 C18 -31.04(18) . . . . ? C11 C12 C13 C18 -152.74(13) . . . . ? C15 O5 C14 O4 -2.3(2) . . . . ? C15 O5 C14 C11 178.98(13) . . . . ? C12 C11 C14 O4 22.9(2) . . . . ? C10 C11 C14 O4 -93.91(19) . . . . ? C12 C11 C14 O5 -158.48(13) . . . . ? C10 C11 C14 O5 84.76(15) . . . . ? C17 O7 C16 O6 -5.1(2) . . . . ? C17 O7 C16 C12 171.26(14) . . . . ? C11 C12 C16 O6 -144.46(16) . . . . ? C13 C12 C16 O6 100.95(18) . . . . ? C11 C12 C16 O7 39.27(18) . . . . ? C13 C12 C16 O7 -75.32(16) . . . . ? O8 C13 C18 C23 -15.6(2) . . . . ? C12 C13 C18 C23 102.24(18) . . . . ? O8 C13 C18 C19 168.12(13) . . . . ? C12 C13 C18 C19 -74.02(18) . . . . ? C23 C18 C19 C20 -1.0(2) . . . . ? C13 C18 C19 C20 175.38(14) . . . . ? C24 O9 C20 C19 1.8(2) . . . . ? C24 O9 C20 C21 -177.86(14) . . . . ? C18 C19 C20 O9 -178.90(15) . . . . ? C18 C19 C20 C21 0.7(2) . . . . ? O9 C20 C21 C22 179.84(15) . . . . ? C19 C20 C21 C22 0.2(2) . . . . ? O9 C20 C21 O10 4.3(2) . . . . ? C19 C20 C21 O10 -175.35(14) . . . . ? C25 O10 C21 C22 94.84(18) . . . . ? C25 O10 C21 C20 -89.55(18) . . . . ? C20 C21 C22 C23 -0.9(3) . . . . ? O10 C21 C22 C23 174.64(15) . . . . ? C19 C18 C23 C22 0.2(3) . . . . ? C13 C18 C23 C22 -175.92(16) . . . . ? C21 C22 C23 C18 0.7(3) . . . . ? C21 O10 C25 O11 4.6(2) . . . . ? C21 O10 C25 C26 -174.41(13) . . . . ? _diffrn_measured_fraction_theta_max 0.996 _diffrn_reflns_theta_full 26.40 _diffrn_measured_fraction_theta_full 0.996 _refine_diff_density_max 1.231 _refine_diff_density_min -0.208 _refine_diff_density_rms 0.055 # File processed with modiCIFer Dec. 16,2005. I.A.Guzei, UW-Madison.