data_12054 _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C18 H16 O6' _chemical_formula_weight 328.31 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source 'C' 'C' 0.0181 0.0091 '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' 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M P-1 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 10.2090(2) _cell_length_b 11.5382(2) _cell_length_c 15.2590(11) _cell_angle_alpha 72.370(5) _cell_angle_beta 89.090(6) _cell_angle_gamma 66.272(5) _cell_volume 1556.57(14) _cell_formula_units_Z 4 _cell_measurement_temperature 93(2) _cell_measurement_reflns_used 25110 _cell_measurement_theta_min 7.2 _cell_measurement_theta_max 67.8 _exptl_crystal_description Plate _exptl_crystal_colour Colorless _exptl_crystal_size_max 0.15 _exptl_crystal_size_mid 0.15 _exptl_crystal_size_min 0.05 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.401 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 688 _exptl_absorpt_coefficient_mu 0.887 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.8784 _exptl_absorpt_correction_T_max 0.9570 _exptl_absorpt_process_details 'Jacobson, R. (1998) Private Communication' _exptl_special_details ; 'Rigaku MicroMax-007HF, Rigaku Saturn 944+ CCD' ; _diffrn_ambient_temperature 93(2) _diffrn_radiation_wavelength 1.54187 _diffrn_radiation_type CuK\a _diffrn_radiation_source 'microfocus rotating anode' _diffrn_radiation_monochromator confocal _diffrn_measurement_device_type 'Rigaku Saturn944+ CCD' _diffrn_measurement_method \w _diffrn_detector_area_resol_mean 22.2 _diffrn_reflns_number 47179 _diffrn_reflns_av_R_equivalents 0.0923 _diffrn_reflns_av_sigmaI/netI 0.0513 _diffrn_reflns_limit_h_min -12 _diffrn_reflns_limit_h_max 12 _diffrn_reflns_limit_k_min -13 _diffrn_reflns_limit_k_max 13 _diffrn_reflns_limit_l_min -18 _diffrn_reflns_limit_l_max 18 _diffrn_reflns_theta_min 7.21 _diffrn_reflns_theta_max 68.19 _reflns_number_total 5473 _reflns_number_gt 4949 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'CrystalClear-SM Expert 2.0 r12 (Rigaku, 2011)' _computing_cell_refinement 'CrystalClear-SM Expert 2.0 r12 (Rigaku, 2011)' _computing_data_reduction 'CrystalClear-SM Expert 2.0 r12 (Rigaku, 2011)' _computing_structure_solution 'SHELXS-97 (Sheldrick, 2008)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 2008)' _computing_molecular_graphics ? _computing_publication_material 'SHELXL-97 (Sheldrick, 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 _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0481P)^2^+0.4826P] 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 5473 _refine_ls_number_parameters 437 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0410 _refine_ls_R_factor_gt 0.0377 _refine_ls_wR_factor_ref 0.1027 _refine_ls_wR_factor_gt 0.0991 _refine_ls_goodness_of_fit_ref 1.075 _refine_ls_restrained_S_all 1.075 _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 0.49870(9) 0.13636(10) 0.10105(6) 0.0215(2) Uani 1 1 d . . . C1 C 0.47858(14) 0.14762(14) 0.18600(9) 0.0195(3) Uani 1 1 d . . . O2 O 0.57299(10) 0.07098(10) 0.24819(7) 0.0249(2) Uani 1 1 d . . . C2 C 0.34257(14) 0.25599(14) 0.20175(9) 0.0209(3) Uani 1 1 d . . . C9 C 0.38624(14) 0.36301(15) 0.21372(10) 0.0257(3) Uani 1 1 d . . . O3 O 0.35494(13) 0.41240(11) 0.27378(8) 0.0389(3) Uani 1 1 d . . . O4 O 0.46081(11) 0.39700(12) 0.14505(9) 0.0368(3) Uani 1 1 d . . . C10 C 0.50371(18) 0.50275(18) 0.14545(16) 0.0454(5) Uani 1 1 d . . . H10A H 0.4177 0.5845 0.1407 0.068 Uiso 1 1 calc R . . H10B H 0.5570 0.5200 0.0927 0.068 Uiso 1 1 calc R . . H10C H 0.5654 0.4750 0.2032 0.068 Uiso 1 1 calc R . . C3 C 0.28363(15) 0.19229(16) 0.28839(10) 0.0265(3) Uani 1 1 d . . . H3A H 0.3572 0.1032 0.3254 0.032 Uiso 1 1 calc R . . H3B H 0.2527 0.2502 0.3280 0.032 Uiso 1 1 calc R . . C4 C 0.15825(14) 0.18101(16) 0.24876(10) 0.0247(3) Uani 1 1 d . . . H4 H 0.1111 0.1291 0.2836 0.030 Uiso 1 1 calc R . . C5 C 0.11998(14) 0.25149(14) 0.15956(9) 0.0205(3) Uani 1 1 d . . . C11 C -0.01058(14) 0.27645(14) 0.10276(9) 0.0201(3) Uani 1 1 d . . . O5 O -0.05886(10) 0.36319(10) 0.02875(7) 0.0251(2) Uani 1 1 d . . . O6 O -0.06894(10) 0.19147(11) 0.14340(7) 0.0276(2) Uani 1 1 d . . . C12 C -0.19789(16) 0.20940(17) 0.09314(11) 0.0318(4) Uani 1 1 d . . . H12A H -0.2622 0.3049 0.0692 0.048 Uiso 1 1 calc R . . H12B H -0.2469 0.1614 0.1347 0.048 Uiso 1 1 calc R . . H12C H -0.1721 0.1741 0.0414 0.048 Uiso 1 1 calc R . . C6 C 0.21679(13) 0.32122(14) 0.12080(9) 0.0200(3) Uani 1 1 d . . . H6 H 0.1642 0.4186 0.1130 0.024 Uiso 1 1 calc R . . C7 C 0.26736(14) 0.30664(14) 0.03037(9) 0.0199(3) Uani 1 1 d . . . H7 H 0.2025 0.3618 -0.0246 0.024 Uiso 1 1 calc R . . C8 C 0.39698(14) 0.22141(14) 0.02273(9) 0.0186(3) Uani 1 1 d . . . C21 C 0.45925(14) 0.19927(14) -0.06197(9) 0.0199(3) Uani 1 1 d . . . C22 C 0.60145(15) 0.10689(15) -0.05729(10) 0.0235(3) Uani 1 1 d . . . H22 H 0.6581 0.0558 0.0012 0.028 Uiso 1 1 calc R . . C23 C 0.66052(16) 0.08919(16) -0.13746(10) 0.0271(3) Uani 1 1 d . . . H23 H 0.7574 0.0268 -0.1334 0.033 Uiso 1 1 calc R . . C24 C 0.57916(16) 0.16189(16) -0.22303(10) 0.0272(3) Uani 1 1 d . . . H24 H 0.6196 0.1492 -0.2777 0.033 Uiso 1 1 calc R . . C25 C 0.43832(16) 0.25334(16) -0.22857(10) 0.0271(3) Uani 1 1 d . . . H25 H 0.3823 0.3036 -0.2873 0.033 Uiso 1 1 calc R . . C26 C 0.37837(15) 0.27217(15) -0.14902(10) 0.0234(3) Uani 1 1 d . . . H26 H 0.2816 0.3351 -0.1538 0.028 Uiso 1 1 calc R . . O101 O 1.07821(9) 0.08644(10) 0.45300(6) 0.0211(2) Uani 1 1 d . . . C101 C 0.97745(14) 0.15965(14) 0.48044(9) 0.0176(3) Uani 1 1 d . . . O102 O 0.98944(9) 0.14716(9) 0.57117(6) 0.0205(2) Uani 1 1 d . . . C102 C 0.84182(14) 0.26500(14) 0.41600(9) 0.0187(3) Uani 1 1 d . . . C109 C 0.88082(14) 0.37679(14) 0.35776(9) 0.0214(3) Uani 1 1 d . . . O103 O 0.84378(12) 0.43436(11) 0.27665(7) 0.0333(3) Uani 1 1 d . . . O104 O 0.95924(11) 0.40477(10) 0.41097(7) 0.0281(2) Uani 1 1 d . . . C110 C 0.99804(19) 0.51428(17) 0.36486(12) 0.0357(4) Uani 1 1 d . . . H11A H 1.0576 0.4926 0.3162 0.054 Uiso 1 1 calc R . . H11B H 1.0524 0.5283 0.4100 0.054 Uiso 1 1 calc R . . H11C H 0.9103 0.5960 0.3372 0.054 Uiso 1 1 calc R . . C103 C 0.79267(14) 0.19892(15) 0.35645(10) 0.0217(3) Uani 1 1 d . . . H10D H 0.7637 0.2575 0.2911 0.026 Uiso 1 1 calc R . . H10E H 0.8704 0.1116 0.3590 0.026 Uiso 1 1 calc R . . C104 C 0.66730(14) 0.18153(14) 0.39997(9) 0.0212(3) Uani 1 1 d . . . H104 H 0.6249 0.1280 0.3868 0.025 Uiso 1 1 calc R . . C105 C 0.62121(14) 0.24911(14) 0.45938(9) 0.0196(3) Uani 1 1 d . . . C111 C 0.49028(14) 0.26527(14) 0.50568(9) 0.0205(3) Uani 1 1 d . . . O105 O 0.43339(10) 0.35038(10) 0.54196(7) 0.0257(2) Uani 1 1 d . . . O106 O 0.44069(10) 0.17536(11) 0.50233(7) 0.0273(2) Uani 1 1 d . . . C112 C 0.31005(16) 0.18591(17) 0.54441(11) 0.0314(4) Uani 1 1 d . . . H11D H 0.3292 0.1658 0.6113 0.047 Uiso 1 1 calc R . . H11E H 0.2774 0.1221 0.5330 0.047 Uiso 1 1 calc R . . H11F H 0.2351 0.2770 0.5174 0.047 Uiso 1 1 calc R . . C106 C 0.70982(13) 0.32502(14) 0.46730(9) 0.0179(3) Uani 1 1 d . . . H106 H 0.6539 0.4218 0.4313 0.022 Uiso 1 1 calc R . . C107 C 0.75288(14) 0.31316(14) 0.56435(9) 0.0195(3) Uani 1 1 d . . . H107 H 0.6837 0.3671 0.5943 0.023 Uiso 1 1 calc R . . C108 C 0.88205(14) 0.23146(13) 0.61033(9) 0.0180(3) Uani 1 1 d . . . C121 C 0.93931(14) 0.21620(14) 0.70340(9) 0.0178(3) Uani 1 1 d . . . C122 C 1.08538(14) 0.13703(14) 0.73657(9) 0.0205(3) Uani 1 1 d . . . H122 H 1.1464 0.0867 0.7013 0.025 Uiso 1 1 calc R . . C123 C 1.14154(15) 0.13165(15) 0.82063(10) 0.0236(3) Uani 1 1 d . . . H123 H 1.2412 0.0793 0.8419 0.028 Uiso 1 1 calc R . . C124 C 1.05335(15) 0.20202(15) 0.87370(10) 0.0249(3) Uani 1 1 d . . . H124 H 1.0920 0.1978 0.9314 0.030 Uiso 1 1 calc R . . C125 C 0.90773(15) 0.27901(15) 0.84205(10) 0.0240(3) Uani 1 1 d . . . H125 H 0.8468 0.3272 0.8784 0.029 Uiso 1 1 calc R . . C126 C 0.85101(14) 0.28589(14) 0.75796(9) 0.0210(3) Uani 1 1 d . . . H126 H 0.7512 0.3384 0.7372 0.025 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 0.0198(5) 0.0227(5) 0.0180(5) -0.0073(4) -0.0007(4) -0.0044(4) C1 0.0204(7) 0.0214(7) 0.0201(7) -0.0085(6) 0.0022(5) -0.0109(6) O2 0.0215(5) 0.0265(6) 0.0219(5) -0.0088(4) -0.0029(4) -0.0045(4) C2 0.0184(6) 0.0236(8) 0.0213(7) -0.0097(6) 0.0008(5) -0.0074(6) C9 0.0186(7) 0.0214(8) 0.0324(8) -0.0115(7) -0.0060(6) -0.0015(6) O3 0.0498(7) 0.0279(6) 0.0344(6) -0.0176(5) -0.0062(5) -0.0060(5) O4 0.0309(6) 0.0351(7) 0.0620(8) -0.0295(6) 0.0154(5) -0.0215(5) C10 0.0308(8) 0.0330(10) 0.0853(15) -0.0300(10) 0.0060(9) -0.0183(8) C3 0.0228(7) 0.0350(9) 0.0184(7) -0.0092(6) 0.0021(5) -0.0083(6) C4 0.0212(7) 0.0309(8) 0.0214(7) -0.0087(6) 0.0071(5) -0.0103(6) C5 0.0173(6) 0.0223(8) 0.0217(7) -0.0092(6) 0.0039(5) -0.0066(6) C11 0.0183(6) 0.0229(8) 0.0216(7) -0.0110(6) 0.0066(5) -0.0085(6) O5 0.0230(5) 0.0268(6) 0.0236(5) -0.0046(5) -0.0012(4) -0.0109(4) O6 0.0244(5) 0.0334(6) 0.0278(5) -0.0059(5) 0.0022(4) -0.0176(5) C12 0.0249(7) 0.0393(10) 0.0371(9) -0.0110(8) 0.0024(6) -0.0202(7) C6 0.0161(6) 0.0218(8) 0.0216(7) -0.0079(6) 0.0004(5) -0.0066(5) C7 0.0181(6) 0.0234(8) 0.0184(7) -0.0041(6) 0.0002(5) -0.0107(6) C8 0.0197(6) 0.0190(7) 0.0174(7) -0.0030(6) -0.0008(5) -0.0105(5) C21 0.0219(7) 0.0204(7) 0.0211(7) -0.0069(6) 0.0034(5) -0.0125(6) C22 0.0235(7) 0.0226(8) 0.0234(7) -0.0066(6) 0.0022(5) -0.0093(6) C23 0.0264(7) 0.0275(8) 0.0295(8) -0.0125(7) 0.0089(6) -0.0111(6) C24 0.0341(8) 0.0320(9) 0.0242(8) -0.0132(7) 0.0112(6) -0.0196(7) C25 0.0306(8) 0.0340(9) 0.0206(7) -0.0080(7) 0.0026(6) -0.0177(7) C26 0.0232(7) 0.0265(8) 0.0224(7) -0.0065(6) 0.0018(5) -0.0133(6) O101 0.0192(5) 0.0222(5) 0.0205(5) -0.0067(4) 0.0044(4) -0.0075(4) C101 0.0195(6) 0.0185(7) 0.0171(7) -0.0046(6) 0.0033(5) -0.0110(6) O102 0.0193(5) 0.0203(5) 0.0179(5) -0.0074(4) 0.0009(4) -0.0035(4) C102 0.0188(6) 0.0187(7) 0.0182(7) -0.0058(6) 0.0020(5) -0.0075(5) C109 0.0185(6) 0.0198(7) 0.0215(7) -0.0050(6) 0.0024(5) -0.0050(6) O103 0.0426(6) 0.0286(6) 0.0225(6) 0.0018(5) -0.0017(5) -0.0159(5) O104 0.0334(6) 0.0255(6) 0.0280(6) -0.0015(5) 0.0003(4) -0.0197(5) C110 0.0400(9) 0.0277(9) 0.0408(9) -0.0014(7) 0.0034(7) -0.0224(7) C103 0.0223(7) 0.0223(8) 0.0197(7) -0.0085(6) -0.0002(5) -0.0072(6) C104 0.0204(7) 0.0206(7) 0.0220(7) -0.0066(6) -0.0036(5) -0.0079(6) C105 0.0179(6) 0.0195(7) 0.0194(7) -0.0040(6) -0.0026(5) -0.0072(5) C111 0.0185(6) 0.0219(8) 0.0190(7) -0.0033(6) -0.0026(5) -0.0085(6) O105 0.0238(5) 0.0275(6) 0.0281(5) -0.0119(5) 0.0065(4) -0.0109(4) O106 0.0240(5) 0.0307(6) 0.0344(6) -0.0123(5) 0.0054(4) -0.0171(4) C112 0.0237(7) 0.0377(10) 0.0360(9) -0.0077(7) 0.0051(6) -0.0192(7) C106 0.0160(6) 0.0172(7) 0.0188(7) -0.0051(6) 0.0008(5) -0.0057(5) C107 0.0185(6) 0.0225(8) 0.0212(7) -0.0101(6) 0.0040(5) -0.0099(6) C108 0.0192(6) 0.0168(7) 0.0203(7) -0.0073(6) 0.0051(5) -0.0089(5) C121 0.0207(6) 0.0159(7) 0.0185(7) -0.0039(5) 0.0023(5) -0.0106(5) C122 0.0204(7) 0.0197(7) 0.0213(7) -0.0068(6) 0.0032(5) -0.0080(6) C123 0.0198(7) 0.0252(8) 0.0226(7) -0.0062(6) -0.0013(5) -0.0071(6) C124 0.0266(7) 0.0297(8) 0.0196(7) -0.0089(6) -0.0006(6) -0.0121(6) C125 0.0241(7) 0.0266(8) 0.0229(7) -0.0113(6) 0.0048(6) -0.0099(6) C126 0.0177(6) 0.0223(8) 0.0230(7) -0.0077(6) 0.0022(5) -0.0082(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 1.3459(16) . ? O1 C8 1.4066(16) . ? C1 O2 1.2027(16) . ? C1 C2 1.5242(18) . ? C2 C9 1.529(2) . ? C2 C3 1.547(2) . ? C2 C6 1.5654(18) . ? C9 O3 1.1946(18) . ? C9 O4 1.341(2) . ? O4 C10 1.4544(19) . ? C10 H10A 0.9800 . ? C10 H10B 0.9800 . ? C10 H10C 0.9800 . ? C3 C4 1.492(2) . ? C3 H3A 0.9900 . ? C3 H3B 0.9900 . ? C4 C5 1.326(2) . ? C4 H4 0.9500 . ? C5 C11 1.4790(18) . ? C5 C6 1.5189(19) . ? C11 O5 1.2066(17) . ? C11 O6 1.3383(17) . ? O6 C12 1.4424(17) . ? C12 H12A 0.9800 . ? C12 H12B 0.9800 . ? C12 H12C 0.9800 . ? C6 C7 1.4990(18) . ? C6 H6 1.0000 . ? C7 C8 1.3225(19) . ? C7 H7 0.9500 . ? C8 C21 1.4775(19) . ? C21 C26 1.3974(19) . ? C21 C22 1.4002(19) . ? C22 C23 1.390(2) . ? C22 H22 0.9500 . ? C23 C24 1.381(2) . ? C23 H23 0.9500 . ? C24 C25 1.384(2) . ? C24 H24 0.9500 . ? C25 C26 1.387(2) . ? C25 H25 0.9500 . ? C26 H26 0.9500 . ? O101 C101 1.2034(16) . ? C101 O102 1.3501(16) . ? C101 C102 1.5252(18) . ? O102 C108 1.4066(15) . ? C102 C109 1.523(2) . ? C102 C103 1.5494(18) . ? C102 C106 1.5660(17) . ? C109 O103 1.1961(17) . ? C109 O104 1.3386(17) . ? O104 C110 1.4505(19) . ? C110 H11A 0.9800 . ? C110 H11B 0.9800 . ? C110 H11C 0.9800 . ? C103 C104 1.4895(19) . ? C103 H10D 0.9900 . ? C103 H10E 0.9900 . ? C104 C105 1.3306(19) . ? C104 H104 0.9500 . ? C105 C111 1.4731(19) . ? C105 C106 1.5183(18) . ? C111 O105 1.2117(17) . ? C111 O106 1.3381(17) . ? O106 C112 1.4475(17) . ? C112 H11D 0.9800 . ? C112 H11E 0.9800 . ? C112 H11F 0.9800 . ? C106 C107 1.5015(18) . ? C106 H106 1.0000 . ? C107 C108 1.3222(19) . ? C107 H107 0.9500 . ? C108 C121 1.4770(18) . ? C121 C126 1.3967(19) . ? C121 C122 1.4007(19) . ? C122 C123 1.3872(19) . ? C122 H122 0.9500 . ? C123 C124 1.383(2) . ? C123 H123 0.9500 . ? C124 C125 1.390(2) . ? C124 H124 0.9500 . ? C125 C126 1.3830(19) . ? C125 H125 0.9500 . ? C126 H126 0.9500 . ? 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 C8 122.71(10) . . ? O2 C1 O1 117.51(12) . . ? O2 C1 C2 121.55(12) . . ? O1 C1 C2 120.92(11) . . ? C1 C2 C9 106.45(11) . . ? C1 C2 C3 108.75(12) . . ? C9 C2 C3 112.46(12) . . ? C1 C2 C6 113.99(11) . . ? C9 C2 C6 109.64(12) . . ? C3 C2 C6 105.69(11) . . ? O3 C9 O4 124.69(15) . . ? O3 C9 C2 125.16(15) . . ? O4 C9 C2 110.12(12) . . ? C9 O4 C10 115.99(13) . . ? O4 C10 H10A 109.5 . . ? O4 C10 H10B 109.5 . . ? H10A C10 H10B 109.5 . . ? O4 C10 H10C 109.5 . . ? H10A C10 H10C 109.5 . . ? H10B C10 H10C 109.5 . . ? C4 C3 C2 103.47(11) . . ? C4 C3 H3A 111.1 . . ? C2 C3 H3A 111.1 . . ? C4 C3 H3B 111.1 . . ? C2 C3 H3B 111.1 . . ? H3A C3 H3B 109.0 . . ? C5 C4 C3 112.44(13) . . ? C5 C4 H4 123.8 . . ? C3 C4 H4 123.8 . . ? C4 C5 C11 126.11(13) . . ? C4 C5 C6 112.64(12) . . ? C11 C5 C6 120.91(12) . . ? O5 C11 O6 124.06(12) . . ? O5 C11 C5 124.06(13) . . ? O6 C11 C5 111.88(12) . . ? C11 O6 C12 115.68(11) . . ? O6 C12 H12A 109.5 . . ? O6 C12 H12B 109.5 . . ? H12A C12 H12B 109.5 . . ? O6 C12 H12C 109.5 . . ? H12A C12 H12C 109.5 . . ? H12B C12 H12C 109.5 . . ? C7 C6 C5 114.90(11) . . ? C7 C6 C2 113.20(11) . . ? C5 C6 C2 101.96(11) . . ? C7 C6 H6 108.8 . . ? C5 C6 H6 108.8 . . ? C2 C6 H6 108.8 . . ? C8 C7 C6 123.79(12) . . ? C8 C7 H7 118.1 . . ? C6 C7 H7 118.1 . . ? C7 C8 O1 121.37(12) . . ? C7 C8 C21 128.68(12) . . ? O1 C8 C21 109.95(11) . . ? C26 C21 C22 118.35(13) . . ? C26 C21 C8 120.70(12) . . ? C22 C21 C8 120.94(12) . . ? C23 C22 C21 120.61(14) . . ? C23 C22 H22 119.7 . . ? C21 C22 H22 119.7 . . ? C24 C23 C22 120.37(14) . . ? C24 C23 H23 119.8 . . ? C22 C23 H23 119.8 . . ? C23 C24 C25 119.57(13) . . ? C23 C24 H24 120.2 . . ? C25 C24 H24 120.2 . . ? C24 C25 C26 120.56(14) . . ? C24 C25 H25 119.7 . . ? C26 C25 H25 119.7 . . ? C25 C26 C21 120.53(13) . . ? C25 C26 H26 119.7 . . ? C21 C26 H26 119.7 . . ? O101 C101 O102 117.39(12) . . ? O101 C101 C102 122.09(12) . . ? O102 C101 C102 120.51(11) . . ? C101 O102 C108 122.61(10) . . ? C109 C102 C101 106.73(10) . . ? C109 C102 C103 112.59(11) . . ? C101 C102 C103 108.79(11) . . ? C109 C102 C106 109.19(11) . . ? C101 C102 C106 114.19(11) . . ? C103 C102 C106 105.48(10) . . ? O103 C109 O104 124.48(14) . . ? O103 C109 C102 125.26(13) . . ? O104 C109 C102 110.23(11) . . ? C109 O104 C110 115.97(12) . . ? O104 C110 H11A 109.5 . . ? O104 C110 H11B 109.5 . . ? H11A C110 H11B 109.5 . . ? O104 C110 H11C 109.5 . . ? H11A C110 H11C 109.5 . . ? H11B C110 H11C 109.5 . . ? C104 C103 C102 103.54(10) . . ? C104 C103 H10D 111.1 . . ? C102 C103 H10D 111.1 . . ? C104 C103 H10E 111.1 . . ? C102 C103 H10E 111.1 . . ? H10D C103 H10E 109.0 . . ? C105 C104 C103 112.62(12) . . ? C105 C104 H104 123.7 . . ? C103 C104 H104 123.7 . . ? C104 C105 C111 126.05(13) . . ? C104 C105 C106 112.28(12) . . ? C111 C105 C106 121.30(12) . . ? O105 C111 O106 123.88(12) . . ? O105 C111 C105 124.14(13) . . ? O106 C111 C105 111.98(12) . . ? C111 O106 C112 115.71(11) . . ? O106 C112 H11D 109.5 . . ? O106 C112 H11E 109.5 . . ? H11D C112 H11E 109.5 . . ? O106 C112 H11F 109.5 . . ? H11D C112 H11F 109.5 . . ? H11E C112 H11F 109.5 . . ? C107 C106 C105 115.23(11) . . ? C107 C106 C102 113.06(10) . . ? C105 C106 C102 102.11(10) . . ? C107 C106 H106 108.7 . . ? C105 C106 H106 108.7 . . ? C102 C106 H106 108.7 . . ? C108 C107 C106 123.38(12) . . ? C108 C107 H107 118.3 . . ? C106 C107 H107 118.3 . . ? C107 C108 O102 121.62(12) . . ? C107 C108 C121 128.34(12) . . ? O102 C108 C121 109.99(11) . . ? C126 C121 C122 118.66(12) . . ? C126 C121 C108 120.78(12) . . ? C122 C121 C108 120.48(12) . . ? C123 C122 C121 120.41(12) . . ? C123 C122 H122 119.8 . . ? C121 C122 H122 119.8 . . ? C124 C123 C122 120.41(13) . . ? C124 C123 H123 119.8 . . ? C122 C123 H123 119.8 . . ? C123 C124 C125 119.54(13) . . ? C123 C124 H124 120.2 . . ? C125 C124 H124 120.2 . . ? C126 C125 C124 120.46(13) . . ? C126 C125 H125 119.8 . . ? C124 C125 H125 119.8 . . ? C125 C126 C121 120.49(12) . . ? C125 C126 H126 119.8 . . ? C121 C126 H126 119.8 . . ? _diffrn_measured_fraction_theta_max 0.961 _diffrn_reflns_theta_full 68.19 _diffrn_measured_fraction_theta_full 0.961 _refine_diff_density_max 0.279 _refine_diff_density_min -0.248 _refine_diff_density_rms 0.047