data_hw_iii_065 _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'C28 H20 O' _chemical_formula_sum 'C28 H20 O' _chemical_formula_weight 372.44 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 8.3369(2) _cell_length_b 10.0978(3) _cell_length_c 12.2085(3) _cell_angle_alpha 79.8140(10) _cell_angle_beta 84.0220(10) _cell_angle_gamma 74.0140(10) _cell_volume 970.78(4) _cell_formula_units_Z 2 _cell_measurement_temperature 173(2) _cell_measurement_reflns_used 4008 _cell_measurement_theta_min 3.69 _cell_measurement_theta_max 65.84 _exptl_crystal_description rod _exptl_crystal_colour colourless _exptl_crystal_size_max 0.44 _exptl_crystal_size_mid 0.16 _exptl_crystal_size_min 0.14 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.274 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 392 _exptl_absorpt_coefficient_mu 0.584 _exptl_absorpt_correction_type MULTI-SCAN _exptl_absorpt_correction_T_min 0.7832 _exptl_absorpt_correction_T_max 0.9227 _exptl_absorpt_process_details sadabs _exptl_special_details ; ? ; _diffrn_ambient_temperature 173(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 'CCD area detector' _diffrn_measurement_method 'phi and omega scans' _diffrn_detector_area_resol_mean ? _diffrn_reflns_number 9126 _diffrn_reflns_av_R_equivalents 0.0147 _diffrn_reflns_av_sigmaI/netI 0.0141 _diffrn_reflns_limit_h_min -9 _diffrn_reflns_limit_h_max 8 _diffrn_reflns_limit_k_min -11 _diffrn_reflns_limit_k_max 11 _diffrn_reflns_limit_l_min -14 _diffrn_reflns_limit_l_max 13 _diffrn_reflns_theta_min 3.68 _diffrn_reflns_theta_max 66.28 _reflns_number_total 3141 _reflns_number_gt 2872 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Bruker SMART' _computing_cell_refinement 'Bruker SMART' _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^)+(0.0570P)^2^+0.2000P] 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 3141 _refine_ls_number_parameters 342 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0392 _refine_ls_R_factor_gt 0.0362 _refine_ls_wR_factor_ref 0.0996 _refine_ls_wR_factor_gt 0.0969 _refine_ls_goodness_of_fit_ref 1.019 _refine_ls_restrained_S_all 1.019 _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 C1 C 0.89543(15) 0.88891(12) -0.04116(10) 0.0348(3) Uani 1 1 d . . . C2 C 0.84537(15) 0.83442(12) 0.06671(10) 0.0338(3) Uani 1 1 d . . . C3 C 0.69416(17) 0.90800(14) 0.12095(11) 0.0410(3) Uani 1 1 d . . . C4 C 0.64050(17) 0.85712(15) 0.22326(11) 0.0443(3) Uani 1 1 d . . . C5 C 0.72776(16) 0.72481(14) 0.28043(11) 0.0389(3) Uani 1 1 d . . . C6 C 0.66267(18) 0.66958(17) 0.38439(12) 0.0483(4) Uani 1 1 d . . . C7 C 0.7399(2) 0.54094(18) 0.43962(13) 0.0530(4) Uani 1 1 d . . . C8 C 0.8844(2) 0.46194(17) 0.38987(13) 0.0525(4) Uani 1 1 d . . . C9 C 0.94963(18) 0.51251(15) 0.28845(12) 0.0448(3) Uani 1 1 d . . . C10 C 0.87862(15) 0.64683(13) 0.23086(10) 0.0349(3) Uani 1 1 d . . . C11 C 0.94459(15) 0.70618(12) 0.12298(10) 0.0319(3) Uani 1 1 d . . . C12 C 1.10008(15) 0.64266(12) 0.06745(10) 0.0320(3) Uani 1 1 d . . . C13 C 1.14127(16) 0.69570(13) -0.04126(10) 0.0359(3) Uani 1 1 d . . . C14 C 1.03762(16) 0.81779(13) -0.09420(10) 0.0359(3) Uani 1 1 d . . . C15 C 0.94038(17) 1.01151(13) -0.22303(11) 0.0402(3) Uani 1 1 d . . . C16 C 0.81753(18) 1.01955(14) -0.11849(11) 0.0414(3) Uani 1 1 d . . . C17 C 1.23442(14) 0.52398(12) 0.12015(10) 0.0327(3) Uani 1 1 d . . . C18 C 1.32280(18) 0.54035(15) 0.20499(11) 0.0435(3) Uani 1 1 d . . . C19 C 1.45267(18) 0.43158(17) 0.24925(12) 0.0511(4) Uani 1 1 d . . . C20 C 1.49540(17) 0.30584(16) 0.20946(13) 0.0500(4) Uani 1 1 d . . . C21 C 1.41046(19) 0.29035(15) 0.12425(14) 0.0513(4) Uani 1 1 d . . . C22 C 1.28123(17) 0.39877(14) 0.07877(12) 0.0418(3) Uani 1 1 d . . . C23 C 0.86146(15) 1.01209(13) -0.32867(10) 0.0355(3) Uani 1 1 d . . . C24 C 0.80377(18) 0.89989(14) -0.34185(12) 0.0439(3) Uani 1 1 d . . . C25 C 0.7307(2) 0.90052(17) -0.43825(13) 0.0513(4) Uani 1 1 d . . . C26 C 0.71499(19) 1.01324(17) -0.52314(12) 0.0504(4) Uani 1 1 d . . . C27 C 0.77094(18) 1.12552(16) -0.51080(11) 0.0466(3) Uani 1 1 d . . . C28 C 0.84432(17) 1.12511(14) -0.41362(11) 0.0404(3) Uani 1 1 d . . . H3 H 0.6335(19) 0.9984(16) 0.0820(12) 0.047(4) Uiso 1 1 d . . . H4 H 0.538(2) 0.9077(17) 0.2616(13) 0.053(4) Uiso 1 1 d . . . H6 H 0.557(2) 0.7275(19) 0.4147(15) 0.071(5) Uiso 1 1 d . . . H7 H 0.696(2) 0.5039(17) 0.5124(14) 0.061(5) Uiso 1 1 d . . . H8 H 0.939(2) 0.3676(19) 0.4274(14) 0.064(5) Uiso 1 1 d . . . H9 H 1.046(2) 0.4505(17) 0.2562(13) 0.056(4) Uiso 1 1 d . . . H13 H 1.2478(19) 0.6506(15) -0.0778(11) 0.043(4) Uiso 1 1 d . . . H15 H 0.9986(18) 1.0887(15) -0.2347(11) 0.038(3) Uiso 1 1 d . . . H18 H 1.293(2) 0.6288(17) 0.2331(13) 0.053(4) Uiso 1 1 d . . . H19 H 1.513(2) 0.4450(18) 0.3075(14) 0.062(5) Uiso 1 1 d . . . H20 H 1.585(2) 0.2301(17) 0.2415(13) 0.057(4) Uiso 1 1 d . . . H21 H 1.440(2) 0.203(2) 0.0930(15) 0.071(5) Uiso 1 1 d . . . H22 H 1.222(2) 0.3874(16) 0.0175(13) 0.053(4) Uiso 1 1 d . . . H24 H 0.820(2) 0.8177(17) -0.2804(14) 0.057(4) Uiso 1 1 d . . . H25 H 0.694(2) 0.8195(19) -0.4473(14) 0.064(5) Uiso 1 1 d . . . H26 H 0.662(2) 1.0113(17) -0.5925(15) 0.064(5) Uiso 1 1 d . . . H27 H 0.761(2) 1.2052(18) -0.5707(14) 0.058(5) Uiso 1 1 d . . . H28 H 0.8877(19) 1.2037(16) -0.4049(12) 0.045(4) Uiso 1 1 d . . . H16A H 0.808(2) 1.1065(17) -0.0885(12) 0.052(4) Uiso 1 1 d . . . H16B H 0.703(2) 1.0197(15) -0.1370(12) 0.048(4) Uiso 1 1 d . . . O1 O 1.07078(11) 0.87970(10) -0.19992(7) 0.0449(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 C1 0.0322(7) 0.0306(6) 0.0406(7) -0.0072(5) -0.0109(5) -0.0022(5) C2 0.0302(6) 0.0322(6) 0.0399(7) -0.0128(5) -0.0089(5) -0.0026(5) C3 0.0345(7) 0.0404(7) 0.0437(8) -0.0157(6) -0.0102(5) 0.0060(6) C4 0.0303(7) 0.0538(8) 0.0464(8) -0.0238(6) -0.0043(6) 0.0038(6) C5 0.0318(7) 0.0486(8) 0.0389(7) -0.0180(6) -0.0038(5) -0.0071(6) C6 0.0373(7) 0.0664(10) 0.0436(8) -0.0217(7) 0.0035(6) -0.0118(7) C7 0.0501(9) 0.0689(10) 0.0412(8) -0.0083(7) 0.0056(6) -0.0207(8) C8 0.0502(9) 0.0517(9) 0.0509(9) 0.0006(7) 0.0037(7) -0.0134(7) C9 0.0381(7) 0.0413(7) 0.0495(8) -0.0040(6) 0.0047(6) -0.0058(6) C10 0.0300(6) 0.0382(7) 0.0383(7) -0.0119(5) -0.0033(5) -0.0077(5) C11 0.0287(6) 0.0309(6) 0.0368(7) -0.0112(5) -0.0049(5) -0.0042(5) C12 0.0287(6) 0.0286(6) 0.0377(6) -0.0069(5) -0.0045(5) -0.0040(5) C13 0.0275(6) 0.0357(7) 0.0399(7) -0.0054(5) -0.0025(5) -0.0007(5) C14 0.0317(6) 0.0378(7) 0.0363(7) -0.0029(5) -0.0061(5) -0.0065(5) C15 0.0382(7) 0.0335(7) 0.0465(7) 0.0016(5) -0.0132(6) -0.0064(6) C16 0.0415(8) 0.0355(7) 0.0431(7) -0.0052(6) -0.0142(6) 0.0007(6) C17 0.0265(6) 0.0310(6) 0.0365(6) -0.0027(5) 0.0009(5) -0.0034(5) C18 0.0431(8) 0.0436(8) 0.0408(7) -0.0079(6) -0.0076(6) -0.0040(6) C19 0.0397(8) 0.0643(10) 0.0414(8) 0.0028(7) -0.0109(6) -0.0045(7) C20 0.0296(7) 0.0479(8) 0.0555(9) 0.0133(7) -0.0001(6) 0.0035(6) C21 0.0417(8) 0.0326(7) 0.0708(10) -0.0061(7) -0.0007(7) 0.0027(6) C22 0.0353(7) 0.0343(7) 0.0534(8) -0.0097(6) -0.0058(6) -0.0024(5) C23 0.0298(6) 0.0343(6) 0.0393(7) -0.0027(5) -0.0042(5) -0.0044(5) C24 0.0442(8) 0.0387(7) 0.0489(8) -0.0028(6) -0.0038(6) -0.0130(6) C25 0.0491(9) 0.0556(9) 0.0562(9) -0.0167(7) -0.0031(7) -0.0203(7) C26 0.0420(8) 0.0662(10) 0.0431(8) -0.0139(7) -0.0067(6) -0.0096(7) C27 0.0426(8) 0.0516(8) 0.0390(7) 0.0004(6) -0.0072(6) -0.0041(6) C28 0.0386(7) 0.0357(7) 0.0441(7) -0.0014(5) -0.0053(6) -0.0072(6) O1 0.0360(5) 0.0465(5) 0.0408(5) 0.0065(4) -0.0050(4) 0.0005(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 C1 C14 1.3697(18) . ? C1 C2 1.4025(18) . ? C1 C16 1.5062(17) . ? C2 C11 1.4306(16) . ? C2 C3 1.4366(17) . ? C3 C4 1.344(2) . ? C3 H3 0.978(15) . ? C4 C5 1.4289(19) . ? C4 H4 0.983(17) . ? C5 C6 1.410(2) . ? C5 C10 1.4257(18) . ? C6 C7 1.370(2) . ? C6 H6 0.988(19) . ? C7 C8 1.395(2) . ? C7 H7 0.976(17) . ? C8 C9 1.371(2) . ? C8 H8 0.987(18) . ? C9 C10 1.4113(18) . ? C9 H9 0.968(17) . ? C10 C11 1.4655(17) . ? C11 C12 1.4367(17) . ? C12 C13 1.3860(17) . ? C12 C17 1.4976(16) . ? C13 C14 1.3900(17) . ? C13 H13 0.981(15) . ? C14 O1 1.3669(15) . ? C15 O1 1.4721(15) . ? C15 C23 1.5061(18) . ? C15 C16 1.550(2) . ? C15 H15 1.009(15) . ? C16 H16A 0.990(17) . ? C16 H16B 1.006(16) . ? C17 C22 1.3853(18) . ? C17 C18 1.3892(18) . ? C18 C19 1.3884(19) . ? C18 H18 0.972(17) . ? C19 C20 1.381(2) . ? C19 H19 0.962(18) . ? C20 C21 1.371(2) . ? C20 H20 0.969(17) . ? C21 C22 1.3883(19) . ? C21 H21 0.979(19) . ? C22 H22 0.978(17) . ? C23 C24 1.3862(19) . ? C23 C28 1.3859(18) . ? C24 C25 1.379(2) . ? C24 H24 1.005(16) . ? C25 C26 1.384(2) . ? C25 H25 0.977(18) . ? C26 C27 1.376(2) . ? C26 H26 0.999(18) . ? C27 C28 1.389(2) . ? C27 H27 0.978(17) . ? C28 H28 0.983(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 C14 C1 C2 120.08(11) . . ? C14 C1 C16 108.39(11) . . ? C2 C1 C16 131.52(11) . . ? C1 C2 C11 120.25(11) . . ? C1 C2 C3 119.81(11) . . ? C11 C2 C3 119.94(12) . . ? C4 C3 C2 121.36(12) . . ? C4 C3 H3 120.9(9) . . ? C2 C3 H3 117.7(9) . . ? C3 C4 C5 121.30(12) . . ? C3 C4 H4 121.9(9) . . ? C5 C4 H4 116.8(9) . . ? C6 C5 C10 119.94(13) . . ? C6 C5 C4 120.14(12) . . ? C10 C5 C4 119.90(12) . . ? C7 C6 C5 121.69(13) . . ? C7 C6 H6 121.6(10) . . ? C5 C6 H6 116.7(10) . . ? C6 C7 C8 118.71(14) . . ? C6 C7 H7 121.6(10) . . ? C8 C7 H7 119.7(10) . . ? C9 C8 C7 120.83(14) . . ? C9 C8 H8 119.6(10) . . ? C7 C8 H8 119.5(10) . . ? C8 C9 C10 122.42(13) . . ? C8 C9 H9 116.9(9) . . ? C10 C9 H9 120.7(9) . . ? C9 C10 C5 116.28(12) . . ? C9 C10 C11 124.50(11) . . ? C5 C10 C11 119.13(11) . . ? C2 C11 C12 117.23(11) . . ? C2 C11 C10 118.03(11) . . ? C12 C11 C10 124.72(11) . . ? C13 C12 C11 120.64(11) . . ? C13 C12 C17 114.14(10) . . ? C11 C12 C17 125.10(11) . . ? C12 C13 C14 119.76(11) . . ? C12 C13 H13 119.4(8) . . ? C14 C13 H13 120.7(8) . . ? O1 C14 C1 114.56(11) . . ? O1 C14 C13 123.76(11) . . ? C1 C14 C13 121.63(11) . . ? O1 C15 C23 108.56(10) . . ? O1 C15 C16 106.38(10) . . ? C23 C15 C16 114.15(11) . . ? O1 C15 H15 106.6(8) . . ? C23 C15 H15 109.4(8) . . ? C16 C15 H15 111.4(8) . . ? C1 C16 C15 102.89(10) . . ? C1 C16 H16A 113.7(9) . . ? C15 C16 H16A 110.0(9) . . ? C1 C16 H16B 111.1(8) . . ? C15 C16 H16B 111.2(8) . . ? H16A C16 H16B 107.9(13) . . ? C22 C17 C18 118.78(12) . . ? C22 C17 C12 120.06(12) . . ? C18 C17 C12 120.98(11) . . ? C17 C18 C19 120.37(14) . . ? C17 C18 H18 119.3(9) . . ? C19 C18 H18 120.3(9) . . ? C20 C19 C18 120.38(15) . . ? C20 C19 H19 120.3(10) . . ? C18 C19 H19 119.3(10) . . ? C21 C20 C19 119.34(12) . . ? C21 C20 H20 120.9(10) . . ? C19 C20 H20 119.8(10) . . ? C20 C21 C22 120.77(14) . . ? C20 C21 H21 121.3(11) . . ? C22 C21 H21 117.9(11) . . ? C17 C22 C21 120.32(14) . . ? C17 C22 H22 119.3(9) . . ? C21 C22 H22 120.4(9) . . ? C24 C23 C28 119.10(12) . . ? C24 C23 C15 120.38(11) . . ? C28 C23 C15 120.52(12) . . ? C25 C24 C23 120.47(13) . . ? C25 C24 H24 121.3(9) . . ? C23 C24 H24 118.2(9) . . ? C24 C25 C26 120.18(14) . . ? C24 C25 H25 119.6(10) . . ? C26 C25 H25 120.2(10) . . ? C27 C26 C25 119.88(14) . . ? C27 C26 H26 121.2(10) . . ? C25 C26 H26 118.9(10) . . ? C26 C27 C28 119.98(13) . . ? C26 C27 H27 120.2(10) . . ? C28 C27 H27 119.9(10) . . ? C23 C28 C27 120.38(13) . . ? C23 C28 H28 119.0(8) . . ? C27 C28 H28 120.6(8) . . ? C14 O1 C15 107.73(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 C14 C1 C2 C11 1.57(19) . . . . ? C16 C1 C2 C11 -179.64(13) . . . . ? C14 C1 C2 C3 -178.64(12) . . . . ? C16 C1 C2 C3 0.2(2) . . . . ? C1 C2 C3 C4 178.44(12) . . . . ? C11 C2 C3 C4 -1.8(2) . . . . ? C2 C3 C4 C5 -2.7(2) . . . . ? C3 C4 C5 C6 -175.70(13) . . . . ? C3 C4 C5 C10 2.6(2) . . . . ? C10 C5 C6 C7 -0.7(2) . . . . ? C4 C5 C6 C7 177.66(13) . . . . ? C5 C6 C7 C8 -1.5(2) . . . . ? C6 C7 C8 C9 1.0(3) . . . . ? C7 C8 C9 C10 1.9(3) . . . . ? C8 C9 C10 C5 -4.0(2) . . . . ? C8 C9 C10 C11 179.32(14) . . . . ? C6 C5 C10 C9 3.31(19) . . . . ? C4 C5 C10 C9 -175.03(12) . . . . ? C6 C5 C10 C11 -179.79(12) . . . . ? C4 C5 C10 C11 1.87(19) . . . . ? C1 C2 C11 C12 3.99(17) . . . . ? C3 C2 C11 C12 -175.80(12) . . . . ? C1 C2 C11 C10 -174.12(11) . . . . ? C3 C2 C11 C10 6.10(17) . . . . ? C9 C10 C11 C2 170.53(12) . . . . ? C5 C10 C11 C2 -6.10(17) . . . . ? C9 C10 C11 C12 -7.4(2) . . . . ? C5 C10 C11 C12 175.96(12) . . . . ? C2 C11 C12 C13 -7.31(18) . . . . ? C10 C11 C12 C13 170.65(11) . . . . ? C2 C11 C12 C17 168.42(11) . . . . ? C10 C11 C12 C17 -13.6(2) . . . . ? C11 C12 C13 C14 5.07(19) . . . . ? C17 C12 C13 C14 -171.10(12) . . . . ? C2 C1 C14 O1 178.38(11) . . . . ? C16 C1 C14 O1 -0.66(16) . . . . ? C2 C1 C14 C13 -4.1(2) . . . . ? C16 C1 C14 C13 176.85(12) . . . . ? C12 C13 C14 O1 178.04(12) . . . . ? C12 C13 C14 C1 0.8(2) . . . . ? C14 C1 C16 C15 -0.81(14) . . . . ? C2 C1 C16 C15 -179.70(13) . . . . ? O1 C15 C16 C1 1.86(14) . . . . ? C23 C15 C16 C1 121.55(12) . . . . ? C13 C12 C17 C22 -65.23(16) . . . . ? C11 C12 C17 C22 118.80(14) . . . . ? C13 C12 C17 C18 109.75(14) . . . . ? C11 C12 C17 C18 -66.22(17) . . . . ? C22 C17 C18 C19 -1.7(2) . . . . ? C12 C17 C18 C19 -176.75(12) . . . . ? C17 C18 C19 C20 0.0(2) . . . . ? C18 C19 C20 C21 1.3(2) . . . . ? C19 C20 C21 C22 -0.8(2) . . . . ? C18 C17 C22 C21 2.2(2) . . . . ? C12 C17 C22 C21 177.29(12) . . . . ? C20 C21 C22 C17 -1.0(2) . . . . ? O1 C15 C23 C24 50.83(16) . . . . ? C16 C15 C23 C24 -67.63(16) . . . . ? O1 C15 C23 C28 -129.67(12) . . . . ? C16 C15 C23 C28 111.87(14) . . . . ? C28 C23 C24 C25 0.2(2) . . . . ? C15 C23 C24 C25 179.66(13) . . . . ? C23 C24 C25 C26 0.3(2) . . . . ? C24 C25 C26 C27 -0.6(2) . . . . ? C25 C26 C27 C28 0.5(2) . . . . ? C24 C23 C28 C27 -0.3(2) . . . . ? C15 C23 C28 C27 -179.78(12) . . . . ? C26 C27 C28 C23 -0.1(2) . . . . ? C1 C14 O1 C15 1.93(15) . . . . ? C13 C14 O1 C15 -175.52(12) . . . . ? C23 C15 O1 C14 -125.57(11) . . . . ? C16 C15 O1 C14 -2.31(14) . . . . ? _diffrn_measured_fraction_theta_max 0.922 _diffrn_reflns_theta_full 66.28 _diffrn_measured_fraction_theta_full 0.922 _refine_diff_density_max 0.175 _refine_diff_density_min -0.191 _refine_diff_density_rms 0.034