data_wf039 _audit_creation_method SHELXL-97 _chemical_name_systematic ? _chemical_name_common ? _chemical_formula_moiety 'C29 H35 N O4' _chemical_formula_sum 'C29 H35 N O4' _chemical_melting_point ? _exptl_crystal_description parallelepiped _exptl_crystal_colour colorless _diffrn_ambient_temperature 150(2) _chemical_formula_weight 461.58 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' N N 0.0061 0.0033 '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 triclinic _symmetry_space_group_name_H-M 'P -1' _symmetry_int_tables_number 2 _chemical_absolute_configuration ? loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 9.3779(8) _cell_length_b 9.7764(11) _cell_length_c 15.0082(13) _cell_angle_alpha 72.336(9) _cell_angle_beta 85.409(7) _cell_angle_gamma 73.350(8) _cell_volume 1256.1(2) _cell_formula_units_Z 2 _cell_measurement_temperature 150(2) _cell_measurement_reflns_used 2680 _cell_measurement_theta_min 2.7588 _cell_measurement_theta_max 29.0951 _exptl_crystal_size_max 0.46 _exptl_crystal_size_mid 0.42 _exptl_crystal_size_min 0.40 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.220 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 496 _exptl_absorpt_coefficient_mu 0.080 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.98574 _exptl_absorpt_correction_T_max 1.00000 _exptl_absorpt_process_details ; CrysAlisPro, Agilent Technologies, Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET) (compiled Jan 23 2012,18:06:46) Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm. ; _exptl_special_details ; ? ; _diffrn_radiation_probe x-ray _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'CCD detector' _diffrn_measurement_method '\w scans' _diffrn_detector_area_resol_mean ? _diffrn_reflns_number 9532 _diffrn_reflns_av_R_equivalents 0.0249 _diffrn_reflns_av_sigmaI/netI 0.0491 _diffrn_reflns_limit_h_min -10 _diffrn_reflns_limit_h_max 12 _diffrn_reflns_limit_k_min -10 _diffrn_reflns_limit_k_max 13 _diffrn_reflns_limit_l_min -18 _diffrn_reflns_limit_l_max 18 _diffrn_reflns_theta_min 2.76 _diffrn_reflns_theta_max 29.16 _reflns_number_total 5696 _reflns_number_gt 4382 _reflns_threshold_expression >2sigma(I) _computing_data_collection ; CrysAlis CCD, Oxford Diffraction Ltd., Version 1.171.32.29 (release 10-06-2008 CrysAlis171 .NET) (compiled Jun 10 2008,16:49:55) ; _computing_cell_refinement ; CrysAlis RED, Oxford Diffraction Ltd., Version 1.171.32.29 (release 10-06-2008 CrysAlis171 .NET) (compiled Jun 10 2008,16:49:55) ; _computing_data_reduction ; CrysAlis RED, Oxford Diffraction Ltd., Version 1.171.32.29 (release 10-06-2008 CrysAlis171 .NET) (compiled Jun 10 2008,16:49:55) ; _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^)+(0.0455P)^2^+0.3728P] 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 5696 _refine_ls_number_parameters 307 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0696 _refine_ls_R_factor_gt 0.0500 _refine_ls_wR_factor_ref 0.1224 _refine_ls_wR_factor_gt 0.1085 _refine_ls_goodness_of_fit_ref 1.028 _refine_ls_restrained_S_all 1.028 _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 0.62517(11) 0.07667(12) 0.13007(7) 0.0215(2) Uani 1 1 d . . . O2 O 0.82818(12) -0.14108(13) 0.43567(8) 0.0288(3) Uani 1 1 d . . . O3 O -0.05475(11) 0.60261(13) -0.26133(8) 0.0272(3) Uani 1 1 d . . . O4 O 0.25194(12) -0.41567(13) 0.48766(8) 0.0301(3) Uani 1 1 d . . . N N 0.38117(13) 0.23181(13) 0.09028(9) 0.0181(3) Uani 1 1 d . . . C1 C 0.46880(15) 0.11463(16) 0.16370(10) 0.0180(3) Uani 1 1 d . . . H1A H 0.4307 0.0249 0.1767 0.022 Uiso 1 1 calc R . . C2 C 0.42219(17) 0.37243(17) 0.07036(11) 0.0218(3) Uani 1 1 d . . . H2A H 0.3545 0.4509 0.0217 0.026 Uiso 1 1 calc R . . H2B H 0.5248 0.3585 0.0458 0.026 Uiso 1 1 calc R . . C3 C 0.41318(17) 0.42288(17) 0.15720(11) 0.0225(3) Uani 1 1 d . . . H3A H 0.3086 0.4472 0.1781 0.027 Uiso 1 1 calc R . . H3B H 0.4471 0.5143 0.1423 0.027 Uiso 1 1 calc R . . C4 C 0.50997(16) 0.30056(16) 0.23576(11) 0.0205(3) Uani 1 1 d . . . H4A H 0.6161 0.2837 0.2178 0.025 Uiso 1 1 calc R . . H4B H 0.4972 0.3320 0.2934 0.025 Uiso 1 1 calc R . . C5 C 0.46485(15) 0.15635(16) 0.25394(10) 0.0176(3) Uani 1 1 d . . . H5A H 0.3600 0.1745 0.2769 0.021 Uiso 1 1 calc R . . C6 C 0.56302(15) 0.02406(16) 0.32877(10) 0.0182(3) Uani 1 1 d . . . H6A H 0.5797 0.0631 0.3803 0.022 Uiso 1 1 calc R . . C7 C 0.71346(15) -0.03046(16) 0.28744(10) 0.0182(3) Uani 1 1 d . . . C8 C 0.73514(15) 0.00123(16) 0.19438(11) 0.0185(3) Uani 1 1 d . . . C9 C 0.88283(16) -0.04008(18) 0.14837(11) 0.0225(3) Uani 1 1 d . . . H9A H 0.8898 0.0447 0.0933 0.027 Uiso 1 1 calc R . . H9B H 0.8879 -0.1264 0.1256 0.027 Uiso 1 1 calc R . . C10 C 1.01671(16) -0.08011(18) 0.21330(11) 0.0227(3) Uani 1 1 d . . . C11 C 0.98515(16) -0.18394(18) 0.30744(11) 0.0242(4) Uani 1 1 d . . . H11A H 0.9820 -0.2792 0.2984 0.029 Uiso 1 1 calc R . . H11B H 1.0679 -0.2065 0.3513 0.029 Uiso 1 1 calc R . . C12 C 0.83980(16) -0.11788(16) 0.35076(11) 0.0201(3) Uani 1 1 d . . . C13 C 0.38071(17) 0.18753(17) 0.00502(11) 0.0224(3) Uani 1 1 d . . . H13A H 0.3587 0.0896 0.0220 0.027 Uiso 1 1 calc R . . H13B H 0.4810 0.1755 -0.0231 0.027 Uiso 1 1 calc R . . C14 C 0.26744(16) 0.30023(17) -0.06660(11) 0.0199(3) Uani 1 1 d . . . C15 C 0.30854(16) 0.36079(17) -0.15736(11) 0.0215(3) Uani 1 1 d . . . H15A H 0.4104 0.3325 -0.1740 0.026 Uiso 1 1 calc R . . C16 C 0.20581(16) 0.46197(17) -0.22548(11) 0.0218(3) Uani 1 1 d . . . H16A H 0.2371 0.5007 -0.2875 0.026 Uiso 1 1 calc R . . C17 C 0.05698(16) 0.50523(16) -0.20113(11) 0.0201(3) Uani 1 1 d . . . C18 C 0.01378(16) 0.44699(18) -0.10951(11) 0.0248(4) Uani 1 1 d . . . H18A H -0.0876 0.4770 -0.0924 0.030 Uiso 1 1 calc R . . C19 C 0.11721(17) 0.34612(18) -0.04355(11) 0.0236(3) Uani 1 1 d . . . H19A H 0.0859 0.3072 0.0185 0.028 Uiso 1 1 calc R . . C20 C -0.01325(19) 0.6687(2) -0.35470(11) 0.0302(4) Uani 1 1 d . . . H20A H -0.1021 0.7361 -0.3906 0.045 Uiso 1 1 calc R . . H20B H 0.0336 0.5901 -0.3842 0.045 Uiso 1 1 calc R . . H20C H 0.0573 0.7252 -0.3534 0.045 Uiso 1 1 calc R . . C21 C 0.48589(15) -0.09830(16) 0.37126(10) 0.0178(3) Uani 1 1 d . . . C22 C 0.37178(16) -0.07899(17) 0.43635(11) 0.0216(3) Uani 1 1 d . . . H22A H 0.3456 0.0095 0.4551 0.026 Uiso 1 1 calc R . . C23 C 0.29661(17) -0.18583(18) 0.47383(11) 0.0246(4) Uani 1 1 d . . . H23A H 0.2201 -0.1707 0.5182 0.030 Uiso 1 1 calc R . . C24 C 0.33287(16) -0.31623(17) 0.44660(11) 0.0232(3) Uani 1 1 d . . . C25 C 0.44509(16) -0.33736(18) 0.38202(11) 0.0231(3) Uani 1 1 d . . . H25A H 0.4703 -0.4252 0.3626 0.028 Uiso 1 1 calc R . . C26 C 0.52057(16) -0.22892(17) 0.34579(11) 0.0211(3) Uani 1 1 d . . . H26A H 0.5982 -0.2450 0.3023 0.025 Uiso 1 1 calc R . . C27 C 0.2700(2) -0.5388(2) 0.45126(14) 0.0346(4) Uani 1 1 d . . . H27A H 0.2067 -0.6012 0.4860 0.052 Uiso 1 1 calc R . . H27B H 0.3743 -0.5984 0.4578 0.052 Uiso 1 1 calc R . . H27C H 0.2413 -0.5013 0.3850 0.052 Uiso 1 1 calc R . . C28 C 1.15775(17) -0.1606(2) 0.17007(13) 0.0343(4) Uani 1 1 d . . . H28A H 1.2430 -0.1869 0.2117 0.051 Uiso 1 1 calc R . . H28B H 1.1761 -0.0946 0.1092 0.051 Uiso 1 1 calc R . . H28C H 1.1441 -0.2517 0.1617 0.051 Uiso 1 1 calc R . . C29 C 1.0401(2) 0.0607(2) 0.22763(13) 0.0333(4) Uani 1 1 d . . . H29A H 0.9504 0.1125 0.2551 0.050 Uiso 1 1 calc R . . H29B H 1.0596 0.1269 0.1672 0.050 Uiso 1 1 calc R . . H29C H 1.1251 0.0326 0.2697 0.050 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 0.0178(5) 0.0274(6) 0.0159(6) -0.0063(4) -0.0043(4) 0.0000(4) O2 0.0280(6) 0.0346(7) 0.0185(6) -0.0028(5) -0.0060(5) -0.0040(5) O3 0.0231(6) 0.0326(6) 0.0176(6) -0.0003(5) -0.0045(4) -0.0012(5) O4 0.0267(6) 0.0297(6) 0.0324(7) -0.0018(5) 0.0015(5) -0.0136(5) N 0.0203(6) 0.0167(6) 0.0166(7) -0.0046(5) -0.0051(5) -0.0030(5) C1 0.0165(7) 0.0175(7) 0.0190(8) -0.0040(6) -0.0033(6) -0.0039(6) C2 0.0232(7) 0.0194(7) 0.0207(8) -0.0016(6) -0.0050(6) -0.0058(6) C3 0.0250(8) 0.0176(7) 0.0249(9) -0.0050(6) -0.0040(6) -0.0060(6) C4 0.0226(7) 0.0198(7) 0.0206(8) -0.0078(6) -0.0029(6) -0.0053(6) C5 0.0171(7) 0.0180(7) 0.0165(8) -0.0048(6) 0.0000(6) -0.0034(6) C6 0.0193(7) 0.0199(7) 0.0151(8) -0.0048(6) -0.0021(6) -0.0049(6) C7 0.0174(7) 0.0183(7) 0.0185(8) -0.0047(6) -0.0028(6) -0.0044(6) C8 0.0178(7) 0.0175(7) 0.0196(8) -0.0051(6) -0.0048(6) -0.0030(6) C9 0.0192(7) 0.0286(8) 0.0193(8) -0.0079(7) -0.0013(6) -0.0043(6) C10 0.0186(7) 0.0271(8) 0.0224(8) -0.0061(7) -0.0021(6) -0.0069(6) C11 0.0182(7) 0.0240(8) 0.0265(9) -0.0026(7) -0.0057(6) -0.0035(6) C12 0.0227(7) 0.0185(7) 0.0188(8) -0.0025(6) -0.0038(6) -0.0074(6) C13 0.0227(7) 0.0230(8) 0.0200(8) -0.0077(6) -0.0056(6) -0.0011(6) C14 0.0209(7) 0.0205(7) 0.0188(8) -0.0082(6) -0.0050(6) -0.0029(6) C15 0.0162(7) 0.0283(8) 0.0221(8) -0.0120(7) -0.0002(6) -0.0045(6) C16 0.0234(7) 0.0276(8) 0.0152(8) -0.0061(6) -0.0001(6) -0.0084(6) C17 0.0210(7) 0.0203(7) 0.0175(8) -0.0052(6) -0.0048(6) -0.0028(6) C18 0.0173(7) 0.0319(9) 0.0224(9) -0.0070(7) 0.0011(6) -0.0039(6) C19 0.0252(8) 0.0282(8) 0.0157(8) -0.0041(6) 0.0006(6) -0.0076(7) C20 0.0348(9) 0.0341(9) 0.0164(8) -0.0007(7) -0.0043(7) -0.0072(7) C21 0.0175(7) 0.0203(7) 0.0125(7) -0.0012(6) -0.0039(5) -0.0032(6) C22 0.0230(7) 0.0230(8) 0.0166(8) -0.0056(6) -0.0006(6) -0.0029(6) C23 0.0201(7) 0.0301(9) 0.0195(8) -0.0041(7) 0.0025(6) -0.0047(6) C24 0.0203(7) 0.0250(8) 0.0210(8) 0.0007(6) -0.0049(6) -0.0076(6) C25 0.0235(8) 0.0220(8) 0.0236(9) -0.0069(6) -0.0033(6) -0.0048(6) C26 0.0198(7) 0.0242(8) 0.0185(8) -0.0065(6) -0.0002(6) -0.0043(6) C27 0.0360(9) 0.0296(9) 0.0387(11) -0.0010(8) -0.0095(8) -0.0170(8) C28 0.0180(8) 0.0488(11) 0.0328(10) -0.0118(9) -0.0003(7) -0.0040(7) C29 0.0352(9) 0.0373(10) 0.0326(10) -0.0073(8) -0.0009(8) -0.0211(8) _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 C8 1.3529(17) . ? O1 C1 1.4921(17) . ? O2 C12 1.2264(19) . ? O3 C17 1.3705(17) . ? O3 C20 1.4282(19) . ? O4 C24 1.3731(19) . ? O4 C27 1.430(2) . ? N C1 1.4287(18) . ? N C13 1.4707(19) . ? N C2 1.471(2) . ? C1 C5 1.523(2) . ? C1 H1A 1.0000 . ? C2 C3 1.516(2) . ? C2 H2A 0.9900 . ? C2 H2B 0.9900 . ? C3 C4 1.529(2) . ? C3 H3A 0.9900 . ? C3 H3B 0.9900 . ? C4 C5 1.527(2) . ? C4 H4A 0.9900 . ? C4 H4B 0.9900 . ? C5 C6 1.5438(19) . ? C5 H5A 1.0000 . ? C6 C7 1.513(2) . ? C6 C21 1.523(2) . ? C6 H6A 1.0000 . ? C7 C8 1.348(2) . ? C7 C12 1.4643(19) . ? C8 C9 1.501(2) . ? C9 C10 1.537(2) . ? C9 H9A 0.9900 . ? C9 H9B 0.9900 . ? C10 C11 1.533(2) . ? C10 C29 1.533(2) . ? C10 C28 1.538(2) . ? C11 C12 1.519(2) . ? C11 H11A 0.9900 . ? C11 H11B 0.9900 . ? C13 C14 1.514(2) . ? C13 H13A 0.9900 . ? C13 H13B 0.9900 . ? C14 C15 1.383(2) . ? C14 C19 1.400(2) . ? C15 C16 1.396(2) . ? C15 H15A 0.9500 . ? C16 C17 1.391(2) . ? C16 H16A 0.9500 . ? C17 C18 1.395(2) . ? C18 C19 1.381(2) . ? C18 H18A 0.9500 . ? C19 H19A 0.9500 . ? C20 H20A 0.9800 . ? C20 H20B 0.9800 . ? C20 H20C 0.9800 . ? C21 C26 1.386(2) . ? C21 C22 1.401(2) . ? C22 C23 1.381(2) . ? C22 H22A 0.9500 . ? C23 C24 1.398(2) . ? C23 H23A 0.9500 . ? C24 C25 1.387(2) . ? C25 C26 1.393(2) . ? C25 H25A 0.9500 . ? C26 H26A 0.9500 . ? C27 H27A 0.9800 . ? C27 H27B 0.9800 . ? C27 H27C 0.9800 . ? C28 H28A 0.9800 . ? C28 H28B 0.9800 . ? C28 H28C 0.9800 . ? C29 H29A 0.9800 . ? C29 H29B 0.9800 . ? C29 H29C 0.9800 . ? 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 C8 O1 C1 118.24(11) . . ? C17 O3 C20 117.14(12) . . ? C24 O4 C27 117.21(13) . . ? C1 N C13 112.46(11) . . ? C1 N C2 112.76(12) . . ? C13 N C2 111.64(12) . . ? N C1 O1 107.83(11) . . ? N C1 C5 113.11(12) . . ? O1 C1 C5 109.76(11) . . ? N C1 H1A 108.7 . . ? O1 C1 H1A 108.7 . . ? C5 C1 H1A 108.7 . . ? N C2 C3 111.54(13) . . ? N C2 H2A 109.3 . . ? C3 C2 H2A 109.3 . . ? N C2 H2B 109.3 . . ? C3 C2 H2B 109.3 . . ? H2A C2 H2B 108.0 . . ? C2 C3 C4 110.66(12) . . ? C2 C3 H3A 109.5 . . ? C4 C3 H3A 109.5 . . ? C2 C3 H3B 109.5 . . ? C4 C3 H3B 109.5 . . ? H3A C3 H3B 108.1 . . ? C5 C4 C3 109.48(12) . . ? C5 C4 H4A 109.8 . . ? C3 C4 H4A 109.8 . . ? C5 C4 H4B 109.8 . . ? C3 C4 H4B 109.8 . . ? H4A C4 H4B 108.2 . . ? C1 C5 C4 110.56(12) . . ? C1 C5 C6 109.49(11) . . ? C4 C5 C6 112.97(12) . . ? C1 C5 H5A 107.9 . . ? C4 C5 H5A 107.9 . . ? C6 C5 H5A 107.9 . . ? C7 C6 C21 113.57(12) . . ? C7 C6 C5 109.28(12) . . ? C21 C6 C5 111.82(12) . . ? C7 C6 H6A 107.3 . . ? C21 C6 H6A 107.3 . . ? C5 C6 H6A 107.3 . . ? C8 C7 C12 119.15(13) . . ? C8 C7 C6 122.05(13) . . ? C12 C7 C6 118.79(13) . . ? C7 C8 O1 123.81(13) . . ? C7 C8 C9 125.00(13) . . ? O1 C8 C9 111.18(13) . . ? C8 C9 C10 113.63(13) . . ? C8 C9 H9A 108.8 . . ? C10 C9 H9A 108.8 . . ? C8 C9 H9B 108.8 . . ? C10 C9 H9B 108.8 . . ? H9A C9 H9B 107.7 . . ? C11 C10 C29 109.78(14) . . ? C11 C10 C9 107.83(13) . . ? C29 C10 C9 110.80(13) . . ? C11 C10 C28 109.83(13) . . ? C29 C10 C28 109.11(14) . . ? C9 C10 C28 109.46(13) . . ? C12 C11 C10 113.15(12) . . ? C12 C11 H11A 108.9 . . ? C10 C11 H11A 108.9 . . ? C12 C11 H11B 108.9 . . ? C10 C11 H11B 108.9 . . ? H11A C11 H11B 107.8 . . ? O2 C12 C7 121.64(14) . . ? O2 C12 C11 121.00(13) . . ? C7 C12 C11 117.32(13) . . ? N C13 C14 112.61(12) . . ? N C13 H13A 109.1 . . ? C14 C13 H13A 109.1 . . ? N C13 H13B 109.1 . . ? C14 C13 H13B 109.1 . . ? H13A C13 H13B 107.8 . . ? C15 C14 C19 117.61(13) . . ? C15 C14 C13 121.15(13) . . ? C19 C14 C13 121.24(14) . . ? C14 C15 C16 122.37(14) . . ? C14 C15 H15A 118.8 . . ? C16 C15 H15A 118.8 . . ? C17 C16 C15 119.00(14) . . ? C17 C16 H16A 120.5 . . ? C15 C16 H16A 120.5 . . ? O3 C17 C16 124.77(14) . . ? O3 C17 C18 115.80(13) . . ? C16 C17 C18 119.43(13) . . ? C19 C18 C17 120.51(14) . . ? C19 C18 H18A 119.7 . . ? C17 C18 H18A 119.7 . . ? C18 C19 C14 121.06(15) . . ? C18 C19 H19A 119.5 . . ? C14 C19 H19A 119.5 . . ? O3 C20 H20A 109.5 . . ? O3 C20 H20B 109.5 . . ? H20A C20 H20B 109.5 . . ? O3 C20 H20C 109.5 . . ? H20A C20 H20C 109.5 . . ? H20B C20 H20C 109.5 . . ? C26 C21 C22 117.46(14) . . ? C26 C21 C6 122.43(13) . . ? C22 C21 C6 120.07(13) . . ? C23 C22 C21 121.40(15) . . ? C23 C22 H22A 119.3 . . ? C21 C22 H22A 119.3 . . ? C22 C23 C24 120.11(14) . . ? C22 C23 H23A 119.9 . . ? C24 C23 H23A 119.9 . . ? O4 C24 C23 115.82(14) . . ? O4 C24 C25 124.75(15) . . ? C23 C24 C25 119.43(15) . . ? C24 C25 C26 119.55(15) . . ? C24 C25 H25A 120.2 . . ? C26 C25 H25A 120.2 . . ? C21 C26 C25 122.04(14) . . ? C21 C26 H26A 119.0 . . ? C25 C26 H26A 119.0 . . ? O4 C27 H27A 109.5 . . ? O4 C27 H27B 109.5 . . ? H27A C27 H27B 109.5 . . ? O4 C27 H27C 109.5 . . ? H27A C27 H27C 109.5 . . ? H27B C27 H27C 109.5 . . ? C10 C28 H28A 109.5 . . ? C10 C28 H28B 109.5 . . ? H28A C28 H28B 109.5 . . ? C10 C28 H28C 109.5 . . ? H28A C28 H28C 109.5 . . ? H28B C28 H28C 109.5 . . ? C10 C29 H29A 109.5 . . ? C10 C29 H29B 109.5 . . ? H29A C29 H29B 109.5 . . ? C10 C29 H29C 109.5 . . ? H29A C29 H29C 109.5 . . ? H29B C29 H29C 109.5 . . ? _diffrn_measured_fraction_theta_max 0.840 _diffrn_reflns_theta_full 26.00 _diffrn_measured_fraction_theta_full 0.998 _refine_diff_density_max 0.278 _refine_diff_density_min -0.252 _refine_diff_density_rms 0.052