data_cu_20140710cc_0m _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C29 H32 O7' _chemical_formula_weight 492.55 _chemical_absolute_configuration 'ad' 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 'Monoclinic' _symmetry_space_group_name_H-M 'P2(1) ' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y+1/2, -z' _cell_length_a 10.3830(11) _cell_length_b 10.0793(11) _cell_length_c 12.2195(13) _cell_angle_alpha 90.00 _cell_angle_beta 93.307(8) _cell_angle_gamma 90.00 _cell_volume 1276.7(2) _cell_formula_units_Z 2 _cell_measurement_temperature 296(2) _cell_measurement_reflns_used 2424 _cell_measurement_theta_min 4.27 _cell_measurement_theta_max 67.15 _exptl_crystal_description ? _exptl_crystal_colour ? _exptl_crystal_size_max 0.27 _exptl_crystal_size_mid 0.25 _exptl_crystal_size_min 0.22 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.281 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 524 _exptl_absorpt_coefficient_mu 0.745 _exptl_absorpt_correction_type 'multi-scan' _exptl_absorpt_correction_T_min 0.8242 _exptl_absorpt_correction_T_max 0.8532 _exptl_absorpt_process_details 'sadabs' _exptl_special_details ; ? ; _diffrn_ambient_temperature 296(2) _diffrn_radiation_wavelength 1.54178 _diffrn_radiation_type CuK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'Bruker APEX-II CCD' _diffrn_measurement_method '\f and \w scans' _diffrn_detector_area_resol_mean ? _diffrn_reflns_number 5061 _diffrn_reflns_av_R_equivalents 0.0261 _diffrn_reflns_av_sigmaI/netI 0.0332 _diffrn_reflns_limit_h_min -12 _diffrn_reflns_limit_h_max 11 _diffrn_reflns_limit_k_min -7 _diffrn_reflns_limit_k_max 11 _diffrn_reflns_limit_l_min -14 _diffrn_reflns_limit_l_max 14 _diffrn_reflns_theta_min 4.26 _diffrn_reflns_theta_max 64.99 _reflns_number_total 2786 _reflns_number_gt 2552 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Bruker APEX2' _computing_cell_refinement 'Bruker SAINT' _computing_data_reduction 'Bruker SAINT' _computing_structure_solution 'SHELXS-97 (Sheldrick, 2008)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 2008)' _computing_molecular_graphics 'Bruker SHELXTL' _computing_publication_material 'Bruker SHELXTL' _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^)+(0.0627P)^2^+0.0450P] 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_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881' _refine_ls_abs_structure_Flack -0.14(19) _refine_ls_number_reflns 2786 _refine_ls_number_parameters 327 _refine_ls_number_restraints 1 _refine_ls_R_factor_all 0.0382 _refine_ls_R_factor_gt 0.0314 _refine_ls_wR_factor_ref 0.0926 _refine_ls_wR_factor_gt 0.0879 _refine_ls_goodness_of_fit_ref 1.036 _refine_ls_restrained_S_all 1.035 _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 C28 C 1.0943(3) 0.9137(3) 1.2872(2) 0.0607(6) Uani 1 1 d . . . H28 H 1.1256 0.8591 1.2335 0.073 Uiso 1 1 calc R . . C27 C 1.1691(2) 1.0185(3) 1.3259(2) 0.0595(6) Uani 1 1 d . . . H27 H 1.2496 1.0333 1.2985 0.071 Uiso 1 1 calc R . . C26 C 1.1249(2) 1.1011(3) 1.40505(18) 0.0576(6) Uani 1 1 d . . . C25 C 1.0050(3) 1.0751(3) 1.4455(2) 0.0698(8) Uani 1 1 d . . . H25 H 0.9740 1.1295 1.4997 0.084 Uiso 1 1 calc R . . C24 C 0.9324(3) 0.9708(3) 1.4068(2) 0.0680(7) Uani 1 1 d . . . H24 H 0.8526 0.9551 1.4352 0.082 Uiso 1 1 calc R . . C23 C 0.9748(2) 0.8871(3) 1.32554(17) 0.0571(6) Uani 1 1 d . . . C22 C 0.8937(3) 0.7767(3) 1.27859(19) 0.0663(7) Uani 1 1 d . . . H22A H 0.9459 0.6979 1.2703 0.080 Uiso 1 1 calc R . . H22B H 0.8256 0.7557 1.3269 0.080 Uiso 1 1 calc R . . C29 C 1.3157(3) 1.2327(4) 1.4127(3) 0.0837(9) Uani 1 1 d . . . H29A H 1.3703 1.1575 1.4288 0.126 Uiso 1 1 calc R . . H29B H 1.3514 1.3095 1.4497 0.126 Uiso 1 1 calc R . . H29C H 1.3101 1.2484 1.3351 0.126 Uiso 1 1 calc R . . C4 C 0.7651(2) 0.7218(3) 1.11749(18) 0.0518(5) Uani 1 1 d . . . H4 H 0.6959 0.6912 1.1625 0.062 Uiso 1 1 calc R . . C3 C 0.7081(2) 0.7766(3) 1.00907(19) 0.0535(6) Uani 1 1 d . . . H3 H 0.6403 0.8418 1.0211 0.064 Uiso 1 1 calc R . . C2 C 0.81643(19) 0.8380(2) 0.94727(17) 0.0445(5) Uani 1 1 d . . . H2 H 0.8586 0.9084 0.9915 0.053 Uiso 1 1 calc R . . C14 C 0.8255(2) 0.9966(3) 0.7993(2) 0.0579(6) Uani 1 1 d . . . H14A H 0.8735 0.9606 0.7402 0.069 Uiso 1 1 calc R . . H14B H 0.8864 1.0368 0.8525 0.069 Uiso 1 1 calc R . . C15 C 0.7321(2) 1.0991(3) 0.75486(18) 0.0488(5) Uani 1 1 d . . . C16 C 0.6638(2) 1.1757(3) 0.8250(2) 0.0611(7) Uani 1 1 d . . . H16 H 0.6735 1.1598 0.9000 0.073 Uiso 1 1 calc R . . C17 C 0.5810(2) 1.2758(3) 0.7872(2) 0.0624(6) Uani 1 1 d . . . H17 H 0.5362 1.3256 0.8366 0.075 Uiso 1 1 calc R . . C18 C 0.5653(2) 1.3011(2) 0.6763(2) 0.0548(6) Uani 1 1 d . . . C19 C 0.6307(2) 1.2240(3) 0.60516(19) 0.0588(6) Uani 1 1 d . . . H19 H 0.6195 1.2386 0.5301 0.071 Uiso 1 1 calc R . . C20 C 0.7129(2) 1.1249(3) 0.64450(18) 0.0523(5) Uani 1 1 d . . . H20 H 0.7566 1.0743 0.5949 0.063 Uiso 1 1 calc R . . C21 C 0.4310(3) 1.4909(4) 0.7020(4) 0.0883(10) Uani 1 1 d . . . H21A H 0.3695 1.4446 0.7437 0.132 Uiso 1 1 calc R . . H21B H 0.3879 1.5595 0.6595 0.132 Uiso 1 1 calc R . . H21C H 0.4961 1.5297 0.7510 0.132 Uiso 1 1 calc R . . C5 C 0.8351(2) 0.6032(2) 1.07132(18) 0.0520(5) Uani 1 1 d . . . H5 H 0.8601 0.5390 1.1289 0.062 Uiso 1 1 calc R . . C6 C 0.7304(3) 0.5485(3) 0.9933(2) 0.0650(7) Uani 1 1 d . . . H6A H 0.7676 0.5026 0.9329 0.078 Uiso 1 1 calc R . . H6B H 0.6763 0.4868 1.0308 0.078 Uiso 1 1 calc R . . C1 C 0.91366(19) 0.7309(2) 0.92354(16) 0.0444(5) Uani 1 1 d . . . H1 H 0.8786 0.6748 0.8635 0.053 Uiso 1 1 calc R . . C7 C 1.1155(2) 0.6977(3) 0.8488(2) 0.0608(6) Uani 1 1 d . . . H7A H 1.0696 0.6383 0.7977 0.073 Uiso 1 1 calc R . . H7B H 1.1567 0.6450 0.9073 0.073 Uiso 1 1 calc R . . C8 C 1.21497(19) 0.7748(2) 0.79111(18) 0.0477(5) Uani 1 1 d . . . C9 C 1.1799(2) 0.8498(3) 0.7005(2) 0.0615(7) Uani 1 1 d . . . H9 H 1.0945 0.8503 0.6729 0.074 Uiso 1 1 calc R . . C10 C 1.2712(3) 0.9247(4) 0.6498(2) 0.0763(8) Uani 1 1 d . . . H10 H 1.2466 0.9770 0.5894 0.092 Uiso 1 1 calc R . . C11 C 1.3975(3) 0.9217(3) 0.6884(3) 0.0748(8) Uani 1 1 d . . . H11 H 1.4587 0.9715 0.6538 0.090 Uiso 1 1 calc R . . C12 C 1.4339(2) 0.8465(3) 0.7772(2) 0.0679(7) Uani 1 1 d . . . H12 H 1.5199 0.8442 0.8031 0.081 Uiso 1 1 calc R . . C13 C 1.3430(2) 0.7741(3) 0.82819(19) 0.0562(6) Uani 1 1 d . . . H13 H 1.3683 0.7233 0.8892 0.067 Uiso 1 1 calc R . . O6 O 0.4896(2) 1.4000(2) 0.63047(18) 0.0788(6) Uani 1 1 d . . . O4 O 0.75689(14) 0.89278(18) 0.84990(13) 0.0555(4) Uani 1 1 d . . . O7 O 1.19016(18) 1.2072(2) 1.44912(16) 0.0781(6) Uani 1 1 d . . . O5 O 0.83938(16) 0.81881(17) 1.17423(12) 0.0563(4) Uani 1 1 d . . . O1 O 0.94522(13) 0.65033(16) 1.01741(12) 0.0499(4) Uani 1 1 d . . . O2 O 0.65618(15) 0.6617(2) 0.95384(15) 0.0664(5) Uani 1 1 d . . . O3 O 1.02709(13) 0.79019(16) 0.89304(12) 0.0481(3) Uani 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 C28 0.0716(16) 0.0548(15) 0.0564(13) 0.0012(12) 0.0111(12) 0.0214(13) C27 0.0570(13) 0.0626(17) 0.0595(13) 0.0050(12) 0.0080(11) 0.0172(13) C26 0.0609(13) 0.0658(17) 0.0457(11) -0.0020(11) 0.0003(10) 0.0058(12) C25 0.0705(16) 0.087(2) 0.0533(13) -0.0177(14) 0.0146(12) 0.0010(15) C24 0.0641(15) 0.090(2) 0.0505(13) -0.0085(13) 0.0136(11) -0.0061(15) C23 0.0729(15) 0.0545(14) 0.0435(10) 0.0069(10) 0.0004(10) 0.0063(13) C22 0.0889(17) 0.0617(16) 0.0479(12) 0.0085(12) 0.0014(11) 0.0020(15) C29 0.0671(16) 0.089(2) 0.095(2) -0.0040(18) 0.0036(15) -0.0114(17) C4 0.0481(11) 0.0588(14) 0.0494(11) 0.0111(11) 0.0112(9) -0.0009(11) C3 0.0431(11) 0.0586(14) 0.0591(12) 0.0117(12) 0.0055(9) 0.0007(11) C2 0.0421(10) 0.0438(12) 0.0472(10) 0.0067(9) -0.0009(8) -0.0031(9) C14 0.0465(11) 0.0601(15) 0.0673(14) 0.0182(12) 0.0057(10) -0.0078(11) C15 0.0436(11) 0.0517(14) 0.0515(11) 0.0072(10) 0.0054(9) -0.0118(10) C16 0.0650(14) 0.0727(18) 0.0461(11) 0.0096(11) 0.0069(11) -0.0009(13) C17 0.0595(13) 0.0644(16) 0.0647(14) -0.0072(13) 0.0160(11) 0.0009(13) C18 0.0523(12) 0.0448(13) 0.0666(13) 0.0020(11) -0.0040(10) -0.0034(10) C19 0.0735(15) 0.0550(15) 0.0471(11) 0.0037(11) -0.0028(10) -0.0013(13) C20 0.0603(13) 0.0466(13) 0.0504(12) 0.0008(10) 0.0073(10) -0.0008(11) C21 0.0713(18) 0.065(2) 0.130(3) 0.003(2) 0.0182(18) 0.0167(16) C5 0.0566(12) 0.0480(14) 0.0517(12) 0.0118(10) 0.0051(10) -0.0030(10) C6 0.0711(15) 0.0557(16) 0.0682(15) 0.0102(12) 0.0053(13) -0.0245(13) C1 0.0457(10) 0.0433(12) 0.0445(10) 0.0019(9) 0.0045(9) -0.0089(10) C7 0.0612(14) 0.0445(14) 0.0789(16) -0.0057(12) 0.0220(12) 0.0005(11) C8 0.0461(11) 0.0444(12) 0.0536(11) -0.0101(10) 0.0121(9) 0.0019(10) C9 0.0473(12) 0.0725(18) 0.0646(14) 0.0001(13) 0.0026(11) 0.0047(12) C10 0.083(2) 0.081(2) 0.0669(16) 0.0171(15) 0.0179(14) 0.0096(17) C11 0.0677(17) 0.072(2) 0.0880(19) -0.0034(16) 0.0311(15) -0.0101(15) C12 0.0430(12) 0.083(2) 0.0783(17) -0.0184(15) 0.0098(12) -0.0044(12) C13 0.0533(12) 0.0622(15) 0.0535(11) -0.0028(11) 0.0058(10) 0.0098(12) O6 0.0823(12) 0.0596(12) 0.0929(14) 0.0040(11) -0.0101(10) 0.0149(11) O4 0.0475(8) 0.0582(10) 0.0597(9) 0.0207(8) -0.0075(7) -0.0121(8) O7 0.0708(11) 0.0888(15) 0.0752(12) -0.0202(11) 0.0092(9) -0.0093(11) O5 0.0697(10) 0.0533(11) 0.0463(8) 0.0053(7) 0.0063(7) 0.0016(8) O1 0.0473(7) 0.0486(9) 0.0542(8) 0.0071(7) 0.0064(6) 0.0017(7) O2 0.0543(9) 0.0738(13) 0.0698(10) 0.0191(9) -0.0071(8) -0.0225(9) O3 0.0435(7) 0.0419(8) 0.0599(8) -0.0041(7) 0.0137(6) -0.0047(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 C28 C23 1.378(4) . ? C28 C27 1.378(4) . ? C28 H28 0.9300 . ? C27 C26 1.375(4) . ? C27 H27 0.9300 . ? C26 O7 1.360(3) . ? C26 C25 1.391(4) . ? C25 C24 1.363(4) . ? C25 H25 0.9300 . ? C24 C23 1.393(4) . ? C24 H24 0.9300 . ? C23 C22 1.491(4) . ? C22 O5 1.429(3) . ? C22 H22A 0.9700 . ? C22 H22B 0.9700 . ? C29 O7 1.425(3) . ? C29 H29A 0.9600 . ? C29 H29B 0.9600 . ? C29 H29C 0.9600 . ? C4 O5 1.404(3) . ? C4 C3 1.523(3) . ? C4 C5 1.524(4) . ? C4 H4 0.9800 . ? C3 O2 1.430(3) . ? C3 C2 1.522(3) . ? C3 H3 0.9800 . ? C2 O4 1.420(2) . ? C2 C1 1.517(3) . ? C2 H2 0.9800 . ? C14 O4 1.427(3) . ? C14 C15 1.497(3) . ? C14 H14A 0.9700 . ? C14 H14B 0.9700 . ? C15 C20 1.377(3) . ? C15 C16 1.380(4) . ? C16 C17 1.386(4) . ? C16 H16 0.9300 . ? C17 C18 1.380(3) . ? C17 H17 0.9300 . ? C18 O6 1.369(3) . ? C18 C19 1.374(4) . ? C19 C20 1.382(4) . ? C19 H19 0.9300 . ? C20 H20 0.9300 . ? C21 O6 1.427(4) . ? C21 H21A 0.9600 . ? C21 H21B 0.9600 . ? C21 H21C 0.9600 . ? C5 O1 1.433(3) . ? C5 C6 1.509(3) . ? C5 H5 0.9800 . ? C6 O2 1.445(3) . ? C6 H6A 0.9700 . ? C6 H6B 0.9700 . ? C1 O3 1.391(2) . ? C1 O1 1.428(3) . ? C1 H1 0.9800 . ? C7 O3 1.435(3) . ? C7 C8 1.501(3) . ? C7 H7A 0.9700 . ? C7 H7B 0.9700 . ? C8 C9 1.372(4) . ? C8 C13 1.380(3) . ? C9 C10 1.386(4) . ? C9 H9 0.9300 . ? C10 C11 1.369(4) . ? C10 H10 0.9300 . ? C11 C12 1.358(5) . ? C11 H11 0.9300 . ? C12 C13 1.371(4) . ? C12 H12 0.9300 . ? C13 H13 0.9300 . ? 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 C23 C28 C27 122.2(2) . . ? C23 C28 H28 118.9 . . ? C27 C28 H28 118.9 . . ? C26 C27 C28 120.0(2) . . ? C26 C27 H27 120.0 . . ? C28 C27 H27 120.0 . . ? O7 C26 C27 125.1(2) . . ? O7 C26 C25 116.3(2) . . ? C27 C26 C25 118.6(3) . . ? C24 C25 C26 120.7(3) . . ? C24 C25 H25 119.7 . . ? C26 C25 H25 119.7 . . ? C25 C24 C23 121.6(2) . . ? C25 C24 H24 119.2 . . ? C23 C24 H24 119.2 . . ? C28 C23 C24 116.9(3) . . ? C28 C23 C22 121.0(2) . . ? C24 C23 C22 122.1(2) . . ? O5 C22 C23 107.9(2) . . ? O5 C22 H22A 110.1 . . ? C23 C22 H22A 110.1 . . ? O5 C22 H22B 110.1 . . ? C23 C22 H22B 110.1 . . ? H22A C22 H22B 108.4 . . ? O7 C29 H29A 109.5 . . ? O7 C29 H29B 109.5 . . ? H29A C29 H29B 109.5 . . ? O7 C29 H29C 109.5 . . ? H29A C29 H29C 109.5 . . ? H29B C29 H29C 109.5 . . ? O5 C4 C3 110.6(2) . . ? O5 C4 C5 117.99(17) . . ? C3 C4 C5 97.60(19) . . ? O5 C4 H4 110.0 . . ? C3 C4 H4 110.0 . . ? C5 C4 H4 110.0 . . ? O2 C3 C4 103.5(2) . . ? O2 C3 C2 111.37(19) . . ? C4 C3 C2 108.52(17) . . ? O2 C3 H3 111.1 . . ? C4 C3 H3 111.1 . . ? C2 C3 H3 111.1 . . ? O4 C2 C1 112.25(18) . . ? O4 C2 C3 105.98(16) . . ? C1 C2 C3 108.93(19) . . ? O4 C2 H2 109.9 . . ? C1 C2 H2 109.9 . . ? C3 C2 H2 109.9 . . ? O4 C14 C15 109.49(18) . . ? O4 C14 H14A 109.8 . . ? C15 C14 H14A 109.8 . . ? O4 C14 H14B 109.8 . . ? C15 C14 H14B 109.8 . . ? H14A C14 H14B 108.2 . . ? C20 C15 C16 116.8(2) . . ? C20 C15 C14 122.7(2) . . ? C16 C15 C14 120.5(2) . . ? C15 C16 C17 122.1(2) . . ? C15 C16 H16 118.9 . . ? C17 C16 H16 118.9 . . ? C18 C17 C16 119.8(2) . . ? C18 C17 H17 120.1 . . ? C16 C17 H17 120.1 . . ? O6 C18 C19 116.5(2) . . ? O6 C18 C17 124.7(2) . . ? C19 C18 C17 118.8(2) . . ? C18 C19 C20 120.4(2) . . ? C18 C19 H19 119.8 . . ? C20 C19 H19 119.8 . . ? C15 C20 C19 122.0(2) . . ? C15 C20 H20 119.0 . . ? C19 C20 H20 119.0 . . ? O6 C21 H21A 109.5 . . ? O6 C21 H21B 109.5 . . ? H21A C21 H21B 109.5 . . ? O6 C21 H21C 109.5 . . ? H21A C21 H21C 109.5 . . ? H21B C21 H21C 109.5 . . ? O1 C5 C6 113.29(19) . . ? O1 C5 C4 108.69(19) . . ? C6 C5 C4 100.3(2) . . ? O1 C5 H5 111.3 . . ? C6 C5 H5 111.3 . . ? C4 C5 H5 111.3 . . ? O2 C6 C5 105.8(2) . . ? O2 C6 H6A 110.6 . . ? C5 C6 H6A 110.6 . . ? O2 C6 H6B 110.6 . . ? C5 C6 H6B 110.6 . . ? H6A C6 H6B 108.7 . . ? O3 C1 O1 107.51(15) . . ? O3 C1 C2 109.19(18) . . ? O1 C1 C2 112.06(17) . . ? O3 C1 H1 109.3 . . ? O1 C1 H1 109.3 . . ? C2 C1 H1 109.3 . . ? O3 C7 C8 108.21(19) . . ? O3 C7 H7A 110.1 . . ? C8 C7 H7A 110.1 . . ? O3 C7 H7B 110.1 . . ? C8 C7 H7B 110.1 . . ? H7A C7 H7B 108.4 . . ? C9 C8 C13 118.3(2) . . ? C9 C8 C7 120.4(2) . . ? C13 C8 C7 121.3(2) . . ? C8 C9 C10 120.3(2) . . ? C8 C9 H9 119.9 . . ? C10 C9 H9 119.9 . . ? C11 C10 C9 120.0(3) . . ? C11 C10 H10 120.0 . . ? C9 C10 H10 120.0 . . ? C12 C11 C10 120.3(3) . . ? C12 C11 H11 119.8 . . ? C10 C11 H11 119.8 . . ? C11 C12 C13 119.5(2) . . ? C11 C12 H12 120.2 . . ? C13 C12 H12 120.2 . . ? C12 C13 C8 121.5(2) . . ? C12 C13 H13 119.2 . . ? C8 C13 H13 119.2 . . ? C18 O6 C21 118.2(2) . . ? C2 O4 C14 116.36(16) . . ? C26 O7 C29 117.5(2) . . ? C4 O5 C22 114.27(19) . . ? C1 O1 C5 113.92(15) . . ? C3 O2 C6 107.64(16) . . ? C1 O3 C7 113.05(17) . . ? 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 C23 C28 C27 C26 -0.3(4) . . . . ? C28 C27 C26 O7 -180.0(2) . . . . ? C28 C27 C26 C25 1.0(4) . . . . ? O7 C26 C25 C24 -179.8(3) . . . . ? C27 C26 C25 C24 -0.7(4) . . . . ? C26 C25 C24 C23 -0.2(4) . . . . ? C27 C28 C23 C24 -0.5(4) . . . . ? C27 C28 C23 C22 177.3(2) . . . . ? C25 C24 C23 C28 0.8(4) . . . . ? C25 C24 C23 C22 -177.0(3) . . . . ? C28 C23 C22 O5 -75.7(3) . . . . ? C24 C23 C22 O5 102.0(3) . . . . ? O5 C4 C3 O2 170.07(17) . . . . ? C5 C4 C3 O2 46.3(2) . . . . ? O5 C4 C3 C2 51.7(3) . . . . ? C5 C4 C3 C2 -72.1(2) . . . . ? O2 C3 C2 O4 69.4(2) . . . . ? C4 C3 C2 O4 -177.3(2) . . . . ? O2 C3 C2 C1 -51.6(2) . . . . ? C4 C3 C2 C1 61.8(2) . . . . ? O4 C14 C15 C20 -115.0(3) . . . . ? O4 C14 C15 C16 67.2(3) . . . . ? C20 C15 C16 C17 -1.0(4) . . . . ? C14 C15 C16 C17 176.9(2) . . . . ? C15 C16 C17 C18 -0.1(4) . . . . ? C16 C17 C18 O6 -177.7(2) . . . . ? C16 C17 C18 C19 1.4(4) . . . . ? O6 C18 C19 C20 177.6(2) . . . . ? C17 C18 C19 C20 -1.5(4) . . . . ? C16 C15 C20 C19 0.9(3) . . . . ? C14 C15 C20 C19 -177.0(2) . . . . ? C18 C19 C20 C15 0.4(4) . . . . ? O5 C4 C5 O1 -45.7(2) . . . . ? C3 C4 C5 O1 72.5(2) . . . . ? O5 C4 C5 C6 -164.77(18) . . . . ? C3 C4 C5 C6 -46.5(2) . . . . ? O1 C5 C6 O2 -83.6(3) . . . . ? C4 C5 C6 O2 32.1(2) . . . . ? O4 C2 C1 O3 78.0(2) . . . . ? C3 C2 C1 O3 -164.94(16) . . . . ? O4 C2 C1 O1 -162.98(16) . . . . ? C3 C2 C1 O1 -45.9(2) . . . . ? O3 C7 C8 C9 -64.1(3) . . . . ? O3 C7 C8 C13 114.9(2) . . . . ? C13 C8 C9 C10 -1.4(4) . . . . ? C7 C8 C9 C10 177.6(3) . . . . ? C8 C9 C10 C11 1.6(5) . . . . ? C9 C10 C11 C12 -0.6(5) . . . . ? C10 C11 C12 C13 -0.4(5) . . . . ? C11 C12 C13 C8 0.5(4) . . . . ? C9 C8 C13 C12 0.4(4) . . . . ? C7 C8 C13 C12 -178.6(2) . . . . ? C19 C18 O6 C21 -173.5(2) . . . . ? C17 C18 O6 C21 5.6(4) . . . . ? C1 C2 O4 C14 -84.2(2) . . . . ? C3 C2 O4 C14 157.0(2) . . . . ? C15 C14 O4 C2 -141.9(2) . . . . ? C27 C26 O7 C29 -1.8(4) . . . . ? C25 C26 O7 C29 177.3(3) . . . . ? C3 C4 O5 C22 178.34(19) . . . . ? C5 C4 O5 C22 -70.6(3) . . . . ? C23 C22 O5 C4 177.02(19) . . . . ? O3 C1 O1 C5 168.46(17) . . . . ? C2 C1 O1 C5 48.5(2) . . . . ? C6 C5 O1 C1 46.0(3) . . . . ? C4 C5 O1 C1 -64.6(2) . . . . ? C4 C3 O2 C6 -27.6(2) . . . . ? C2 C3 O2 C6 88.8(2) . . . . ? C5 C6 O2 C3 -3.0(3) . . . . ? O1 C1 O3 C7 69.5(2) . . . . ? C2 C1 O3 C7 -168.68(19) . . . . ? C8 C7 O3 C1 164.59(18) . . . . ? _diffrn_measured_fraction_theta_max 0.977 _diffrn_reflns_theta_full 64.99 _diffrn_measured_fraction_theta_full 0.977 _refine_diff_density_max 0.144 _refine_diff_density_min -0.157 _refine_diff_density_rms 0.027