# Copyright The Royal Society of Chemistry, 1999 # CCDC Number: 182/1255 data_wim4 _audit_creation_method SHELXL _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_formula_moiety ? _chemical_formula_structural ? _chemical_formula_analytical ? _chemical_formula_sum 'C26 H38 O2' _chemical_formula_weight 382.56 _chemical_melting_point ? _chemical_compound_source ? 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 Triclinic _symmetry_space_group_name_H-M P-1 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 6.6040(10) _cell_length_b 11.265(3) _cell_length_c 15.797(4) _cell_angle_alpha 106.96(2) _cell_angle_beta 90.41(2) _cell_angle_gamma 93.45(2) _cell_volume 1121.7(4) _cell_formula_units_Z 2 _cell_measurement_temperature 289(2) _cell_measurement_reflns_used 25 _cell_measurement_theta_min 14.382 _cell_measurement_theta_max 21.987 _exptl_crystal_description needles _exptl_crystal_colour white _exptl_crystal_size_max 0.5 _exptl_crystal_size_mid 0.1 _exptl_crystal_size_min 0.1 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.133 _exptl_crystal_density_method ? _exptl_crystal_F_000 420 _exptl_absorpt_coefficient_mu 0.069 _exptl_absorpt_correction_type ? _exptl_absorpt_correction_T_min ? _exptl_absorpt_correction_T_max ? _exptl_special_details ; ? ; _diffrn_ambient_temperature 289(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device 'Siemens P4' _diffrn_measurement_method '\w scans' _diffrn_standards_number 3 _diffrn_standards_interval_count 97 _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 3585 _diffrn_reflns_av_R_equivalents 0.0295 _diffrn_reflns_av_sigmaI/netI 0.0547 _diffrn_reflns_limit_h_min -1 _diffrn_reflns_limit_h_max 6 _diffrn_reflns_limit_k_min -11 _diffrn_reflns_limit_k_max 11 _diffrn_reflns_limit_l_min -16 _diffrn_reflns_limit_l_max 16 _diffrn_reflns_theta_min 1.89 _diffrn_reflns_theta_max 22.00 _reflns_number_total 2716 _reflns_number_observed 1912 _reflns_observed_criterion >2sigma(I) _computing_data_collection 'Siemens XSCANS' _computing_cell_refinement 'Siemens XSCANS' _computing_data_reduction 'Siemens XSCANS' _computing_structure_solution 'SHELXS-86 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-93 (Sheldrick, 1993)' _computing_molecular_graphics 'PLUTON' _computing_publication_material 'Siemens SHELTXL' _refine_special_details ; Refinement on F^2^ for ALL reflections except for 2 with very negative F^2^ or flagged by the user for potential systematic errors. Weighted R-factors wR and all goodnesses 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 observed criterion of F^2^ > 2sigma(F^2^) is used only for calculating _R_factor_obs 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 w=1/[\s^2^(Fo^2^)+(0.0677P)^2^+0.3694P] 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 ? _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 2714 _refine_ls_number_parameters 277 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0841 _refine_ls_R_factor_obs 0.0535 _refine_ls_wR_factor_all 0.1490 _refine_ls_wR_factor_obs 0.1268 _refine_ls_goodness_of_fit_all 1.039 _refine_ls_goodness_of_fit_obs 1.083 _refine_ls_restrained_S_all 1.045 _refine_ls_restrained_S_obs 1.083 _refine_ls_shift/esd_max 0.001 _refine_ls_shift/esd_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_thermal_displace_type _atom_site_occupancy _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_group O1 O 0.2461(3) 0.7954(2) 0.74438(12) 0.0524(6) Uani 1 d . . C2 C 0.2350(5) 0.7573(3) 0.6465(2) 0.0505(8) Uani 1 d . . C3 C 0.2318(6) 0.8845(3) 0.6242(2) 0.0605(10) Uani 1 d . . C4 C 0.3576(5) 0.9664(3) 0.7022(2) 0.0548(9) Uani 1 d . . C5 C 0.3503(5) 0.9113(3) 0.7706(2) 0.0483(8) Uani 1 d . . C6 C 0.4330(5) 0.9653(3) 0.8540(2) 0.0475(8) Uani 1 d . . H6 H 0.4216(6) 0.9280(13) 0.8992(15) 0.057 Uiso 1 calc R . C7 C 0.5348(5) 1.0800(3) 0.8650(2) 0.0462(8) Uani 1 d . . C8 C 0.5520(5) 1.1379(3) 0.7987(2) 0.0538(9) Uani 1 d . . C9 C 0.4624(5) 1.0815(3) 0.7164(2) 0.0602(10) Uani 1 d . . H9 H 0.4723(6) 1.1210(14) 0.6698(17) 0.072 Uiso 1 calc R . O10 O 0.6261(3) 1.1506(2) 0.94388(13) 0.0507(6) Uani 1 d . . C11 C 0.7654(5) 1.2453(3) 0.9222(2) 0.0503(8) Uani 1 d . . C12 C 0.6634(5) 1.2640(3) 0.8368(2) 0.0577(9) Uani 1 d . . C13 C 0.0494(5) 0.6696(3) 0.6168(2) 0.0558(9) Uani 1 d . . H13A H 0.0286(7) 0.6532(4) 0.5528(14) 0.067 Uiso 1 calc R . H13B H -0.0693(27) 0.7101(9) 0.6459(6) 0.067 Uiso 1 calc R . C14 C 0.0630(5) 0.5463(3) 0.6370(2) 0.0574(9) Uani 1 d . . H14A H 0.0607(5) 0.5618(4) 0.7043(14) 0.069 Uiso 1 calc R . H14B H -0.0622(28) 0.4889(13) 0.6097(6) 0.069 Uiso 1 calc R . C15 C 0.2518(5) 0.4814(3) 0.6020(2) 0.0563(9) Uani 1 d . . H15 H 0.2497(5) 0.4643(6) 0.5339(22) 0.068 Uiso 1 calc R . C16 C 0.4358(5) 0.5700(3) 0.6402(2) 0.0652(10) Uani 1 d . . H16A H 0.4400(6) 0.5902(5) 0.7097(15) 0.078 Uiso 1 calc R . H16B H 0.5696(30) 0.5269(10) 0.6159(5) 0.078 Uiso 1 calc R . C17 C 0.4271(5) 0.6896(3) 0.6155(2) 0.0610(10) Uani 1 d . . H17A H 0.4341(6) 0.6699(5) 0.5480(15) 0.073 Uiso 1 calc R . H17B H 0.5515(28) 0.7474(13) 0.6428(6) 0.073 Uiso 1 calc R . C18 C 0.2575(6) 0.3580(3) 0.6215(3) 0.0803(12) Uani 1 d . . H18A H 0.3894(29) 0.3196(12) 0.6006(13) 0.096 Uiso 1 calc R . H18B H 0.1400(29) 0.3004(13) 0.5896(13) 0.096 Uiso 1 calc R . H18C H 0.2472(33) 0.3715(5) 0.6873(13) 0.096 Uiso 1 calc R . C19 C 0.3177(7) 0.8818(4) 0.5340(2) 0.0841(13) Uani 1 d . . H19A H 0.3041(31) 0.9659(18) 0.5234(7) 0.101 Uiso 1 calc R . H19B H 0.2393(28) 0.8145(19) 0.4857(10) 0.101 Uiso 1 calc R . H19C H 0.4667(30) 0.8632(21) 0.5330(6) 0.101 Uiso 1 calc R . C20 C 0.0188(6) 0.9320(3) 0.6301(3) 0.0809(13) Uani 1 d . . H20A H -0.0701(20) 0.8765(16) 0.5797(12) 0.097 Uiso 1 calc R . H20B H 0.0268(7) 1.0202(18) 0.6257(15) 0.097 Uiso 1 calc R . H20C H -0.0416(18) 0.9309(19) 0.6887(13) 0.097 Uiso 1 calc R . C21 C 0.7779(5) 1.3599(3) 1.0019(2) 0.0535(9) Uani 1 d . . H21A H 0.6370(30) 1.3851(6) 1.0176(4) 0.064 Uiso 1 calc R . H21B H 0.8522(15) 1.4295(15) 0.9851(4) 0.064 Uiso 1 calc R . C22 C 0.8828(5) 1.3436(3) 1.0832(2) 0.0556(9) Uani 1 d . . H22A H 0.7975(19) 1.2849(13) 1.1065(6) 0.067 Uiso 1 calc R . H22B H 0.8965(5) 1.4250(18) 1.1300(11) 0.067 Uiso 1 calc R . C23 C 1.0914(5) 1.2941(3) 1.0629(2) 0.0631(10) Uani 1 d . . H23 H 1.1789(29) 1.3577(21) 1.0391(8) 0.076 Uiso 1 calc R . C24 C 1.0648(6) 1.1714(3) 0.9883(3) 0.0724(11) Uani 1 d . . H24A H 1.2035(34) 1.1353(10) 0.9738(4) 0.087 Uiso 1 calc R . H24B H 0.9744(22) 1.1089(16) 1.0092(6) 0.087 Uiso 1 calc R . C25 C 0.9704(5) 1.1895(3) 0.9057(2) 0.0664(11) Uani 1 d . . H25A H 0.9534(6) 1.1061(19) 0.8584(12) 0.080 Uiso 1 calc R . H25B H 1.0657(23) 1.2463(13) 0.8825(6) 0.080 Uiso 1 calc R . C26 C 1.2004(6) 1.2803(4) 1.1433(3) 0.0899(14) Uani 1 d . . H26A H 1.3438(31) 1.2499(21) 1.1261(5) 0.108 Uiso 1 calc R . H26B H 1.1188(24) 1.2159(20) 1.1673(10) 0.108 Uiso 1 calc R . H26C H 1.2137(30) 1.3654(17) 1.1919(11) 0.108 Uiso 1 calc R . C27 C 0.5068(6) 1.3629(3) 0.8599(2) 0.0748(12) Uani 1 d . . H27A H 0.5782(13) 1.4469(16) 0.8824(14) 0.090 Uiso 1 calc R . H27B H 0.4164(27) 1.3476(12) 0.9062(13) 0.090 Uiso 1 calc R . H27C H 0.4243(27) 1.3586(13) 0.8060(10) 0.090 Uiso 1 calc R . C28 C 0.8139(7) 1.2965(4) 0.7726(2) 0.0854(14) Uani 1 d . . H28A H 0.8935(30) 1.3776(19) 0.8033(8) 0.102 Uiso 1 calc R . H28B H 0.7373(15) 1.3056(21) 0.7193(13) 0.102 Uiso 1 calc R . H28C H 0.9107(29) 1.2279(17) 0.7526(12) 0.102 Uiso 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 0.0605(14) 0.0435(12) 0.0439(12) 0.0012(10) 0.0019(10) -0.0134(11) C2 0.049(2) 0.051(2) 0.042(2) -0.0004(15) -0.002(2) -0.004(2) C3 0.079(3) 0.051(2) 0.046(2) 0.008(2) -0.005(2) -0.007(2) C4 0.066(2) 0.046(2) 0.045(2) 0.006(2) 0.000(2) -0.009(2) C5 0.049(2) 0.039(2) 0.048(2) 0.002(2) 0.003(2) -0.007(2) C6 0.056(2) 0.040(2) 0.042(2) 0.0062(14) 0.005(2) -0.011(2) C7 0.048(2) 0.041(2) 0.039(2) -0.0028(15) 0.0034(15) -0.005(2) C8 0.066(2) 0.044(2) 0.046(2) 0.006(2) 0.005(2) -0.009(2) C9 0.081(3) 0.048(2) 0.048(2) 0.011(2) 0.003(2) -0.009(2) O10 0.0559(14) 0.0415(12) 0.0464(13) 0.0031(10) 0.0045(10) -0.0129(10) C11 0.051(2) 0.042(2) 0.050(2) 0.0028(15) 0.009(2) -0.008(2) C12 0.070(2) 0.046(2) 0.051(2) 0.008(2) 0.005(2) -0.018(2) C13 0.050(2) 0.052(2) 0.054(2) 0.000(2) -0.007(2) -0.003(2) C14 0.056(2) 0.052(2) 0.053(2) 0.002(2) -0.005(2) -0.009(2) C15 0.062(2) 0.052(2) 0.049(2) 0.007(2) -0.006(2) 0.002(2) C16 0.056(2) 0.065(2) 0.066(2) 0.005(2) 0.001(2) 0.003(2) C17 0.051(2) 0.061(2) 0.059(2) 0.001(2) 0.005(2) -0.009(2) C18 0.098(3) 0.066(3) 0.075(3) 0.017(2) -0.001(2) 0.007(2) C19 0.122(4) 0.073(3) 0.050(2) 0.013(2) -0.007(2) -0.020(2) C20 0.089(3) 0.063(2) 0.087(3) 0.016(2) -0.022(2) 0.007(2) C21 0.053(2) 0.037(2) 0.059(2) 0.000(2) 0.003(2) -0.005(2) C22 0.058(2) 0.043(2) 0.056(2) 0.000(2) 0.004(2) 0.002(2) C23 0.055(2) 0.061(2) 0.070(2) 0.015(2) 0.000(2) -0.001(2) C24 0.059(2) 0.060(2) 0.091(3) 0.008(2) 0.011(2) 0.014(2) C25 0.057(2) 0.058(2) 0.069(2) -0.005(2) 0.013(2) -0.005(2) C26 0.077(3) 0.101(3) 0.092(3) 0.025(3) -0.002(2) 0.021(2) C27 0.097(3) 0.051(2) 0.072(2) 0.014(2) -0.018(2) -0.002(2) C28 0.110(3) 0.071(3) 0.069(3) 0.019(2) 0.012(2) -0.035(2) _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 C5 1.386(3) . ? O1 C2 1.480(3) . ? C2 C13 1.508(4) . ? C2 C17 1.529(4) . ? C2 C3 1.573(5) . ? C3 C4 1.512(4) . ? C3 C20 1.529(5) . ? C3 C19 1.530(5) . ? C4 C9 1.389(4) . ? C4 C5 1.393(4) . ? C5 C6 1.374(4) . ? C6 C7 1.383(4) . ? C6 H6 0.93(3) . ? C7 O10 1.379(3) . ? C7 C8 1.387(4) . ? C8 C9 1.381(4) . ? C8 C12 1.514(4) . ? C9 H9 0.97(3) . ? O10 C11 1.484(3) . ? C11 C21 1.516(4) . ? C11 C25 1.519(5) . ? C11 C12 1.578(5) . ? C12 C28 1.529(5) . ? C12 C27 1.533(5) . ? C13 C14 1.520(4) . ? C13 H13A 0.98(2) . ? C13 H13B 0.98(2) . ? C14 C15 1.509(5) . ? C14 H14A 1.03(2) . ? C14 H14B 1.03(2) . ? C15 C18 1.512(5) . ? C15 C16 1.526(4) . ? C15 H15 1.04(3) . ? C16 C17 1.511(5) . ? C16 H16A 1.05(2) . ? C16 H16B 1.05(2) . ? C17 H17A 1.03(2) . ? C17 H17B 1.03(2) . ? C18 H18A 1.01(2) . ? C18 H18B 1.01(2) . ? C18 H18C 1.01(2) . ? C19 H19A 1.02(2) . ? C19 H19B 1.02(2) . ? C19 H19C 1.02(2) . ? C20 H20A 1.01(2) . ? C20 H20B 1.01(2) . ? C20 H20C 1.01(2) . ? C21 C22 1.518(4) . ? C21 H21A 1.00(2) . ? C21 H21B 1.00(2) . ? C22 C23 1.518(5) . ? C22 H22A 0.99(2) . ? C22 H22B 0.99(2) . ? C23 C26 1.507(5) . ? C23 C24 1.532(5) . ? C23 H23 1.05(3) . ? C24 C25 1.515(5) . ? C24 H24A 1.02(2) . ? C24 H24B 1.02(2) . ? C25 H25A 1.02(2) . ? C25 H25B 1.02(2) . ? C26 H26A 1.04(2) . ? C26 H26B 1.04(2) . ? C26 H26C 1.04(2) . ? C27 H27A 1.00(2) . ? C27 H27B 0.99(2) . ? C27 H27C 1.00(2) . ? C28 H28A 1.01(2) . ? C28 H28B 1.01(2) . ? C28 H28C 1.01(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 C5 O1 C2 106.4(2) . . ? O1 C2 C13 107.9(2) . . ? O1 C2 C17 106.1(2) . . ? C13 C2 C17 110.2(3) . . ? O1 C2 C3 103.4(2) . . ? C13 C2 C3 115.7(3) . . ? C17 C2 C3 112.7(3) . . ? C4 C3 C20 108.0(3) . . ? C4 C3 C19 114.1(3) . . ? C20 C3 C19 108.9(3) . . ? C4 C3 C2 99.3(3) . . ? C20 C3 C2 111.9(3) . . ? C19 C3 C2 114.3(3) . . ? C9 C4 C5 119.0(3) . . ? C9 C4 C3 132.1(3) . . ? C5 C4 C3 108.7(3) . . ? C6 C5 O1 123.9(3) . . ? C6 C5 C4 124.5(3) . . ? O1 C5 C4 111.5(3) . . ? C5 C6 C7 114.2(3) . . ? C5 C6 H6 122.9(2) . . ? C7 C6 H6 122.9(2) . . ? O10 C7 C6 123.5(3) . . ? O10 C7 C8 112.7(3) . . ? C6 C7 C8 123.8(3) . . ? C9 C8 C7 120.0(3) . . ? C9 C8 C12 131.4(3) . . ? C7 C8 C12 108.5(3) . . ? C8 C9 C4 118.4(3) . . ? C8 C9 H9 120.8(2) . . ? C4 C9 H9 120.8(2) . . ? C7 O10 C11 106.4(2) . . ? O10 C11 C21 107.5(2) . . ? O10 C11 C25 106.4(3) . . ? C21 C11 C25 110.7(3) . . ? O10 C11 C12 103.5(2) . . ? C21 C11 C12 114.5(3) . . ? C25 C11 C12 113.5(3) . . ? C8 C12 C28 112.8(3) . . ? C8 C12 C27 108.5(3) . . ? C28 C12 C27 108.7(3) . . ? C8 C12 C11 100.3(3) . . ? C28 C12 C11 114.2(3) . . ? C27 C12 C11 112.0(3) . . ? C2 C13 C14 113.7(3) . . ? C2 C13 H13A 108.8(2) . . ? C14 C13 H13A 108.8(2) . . ? C2 C13 H13B 108.8(2) . . ? C14 C13 H13B 108.8(2) . . ? H13A C13 H13B 107.7 . . ? C15 C14 C13 113.1(3) . . ? C15 C14 H14A 109.0(2) . . ? C13 C14 H14A 109.0(2) . . ? C15 C14 H14B 109.0(2) . . ? C13 C14 H14B 109.0(2) . . ? H14A C14 H14B 107.8 . . ? C14 C15 C18 111.5(3) . . ? C14 C15 C16 108.2(3) . . ? C18 C15 C16 113.0(3) . . ? C14 C15 H15 108.0(2) . . ? C18 C15 H15 108.0(2) . . ? C16 C15 H15 108.0(2) . . ? C17 C16 C15 110.9(3) . . ? C17 C16 H16A 109.5(2) . . ? C15 C16 H16A 109.5(2) . . ? C17 C16 H16B 109.5(2) . . ? C15 C16 H16B 109.5(2) . . ? H16A C16 H16B 108.0 . . ? C16 C17 C2 113.1(3) . . ? C16 C17 H17A 109.0(2) . . ? C2 C17 H17A 109.0(2) . . ? C16 C17 H17B 109.0(2) . . ? C2 C17 H17B 109.0(2) . . ? H17A C17 H17B 107.8 . . ? C15 C18 H18A 109.5(2) . . ? C15 C18 H18B 109.5(2) . . ? H18A C18 H18B 109.5 . . ? C15 C18 H18C 109.5(2) . . ? H18A C18 H18C 109.5 . . ? H18B C18 H18C 109.5 . . ? C3 C19 H19A 109.5(2) . . ? C3 C19 H19B 109.5(2) . . ? H19A C19 H19B 109.5 . . ? C3 C19 H19C 109.5(2) . . ? H19A C19 H19C 109.5 . . ? H19B C19 H19C 109.5 . . ? C3 C20 H20A 109.5(2) . . ? C3 C20 H20B 109.5(2) . . ? H20A C20 H20B 109.5 . . ? C3 C20 H20C 109.5(2) . . ? H20A C20 H20C 109.5 . . ? H20B C20 H20C 109.5 . . ? C11 C21 C22 114.7(3) . . ? C11 C21 H21A 108.6(2) . . ? C22 C21 H21A 108.6(2) . . ? C11 C21 H21B 108.6(2) . . ? C22 C21 H21B 108.6(2) . . ? H21A C21 H21B 107.6 . . ? C21 C22 C23 112.0(3) . . ? C21 C22 H22A 109.2(2) . . ? C23 C22 H22A 109.2(2) . . ? C21 C22 H22B 109.2(2) . . ? C23 C22 H22B 109.2(2) . . ? H22A C22 H22B 107.9 . . ? C26 C23 C22 112.9(3) . . ? C26 C23 C24 112.4(3) . . ? C22 C23 C24 107.6(3) . . ? C26 C23 H23 107.9(2) . . ? C22 C23 H23 107.9(2) . . ? C24 C23 H23 107.9(2) . . ? C25 C24 C23 111.5(3) . . ? C25 C24 H24A 109.3(2) . . ? C23 C24 H24A 109.3(2) . . ? C25 C24 H24B 109.3(2) . . ? C23 C24 H24B 109.3(2) . . ? H24A C24 H24B 108.0 . . ? C24 C25 C11 112.6(3) . . ? C24 C25 H25A 109.1(2) . . ? C11 C25 H25A 109.1(2) . . ? C24 C25 H25B 109.1(2) . . ? C11 C25 H25B 109.1(2) . . ? H25A C25 H25B 107.8 . . ? C23 C26 H26A 109.5(2) . . ? C23 C26 H26B 109.5(2) . . ? H26A C26 H26B 109.5 . . ? C23 C26 H26C 109.5(2) . . ? H26A C26 H26C 109.47(6) . . ? H26B C26 H26C 109.5 . . ? C12 C27 H27A 109.5(2) . . ? C12 C27 H27B 109.5(2) . . ? H27A C27 H27B 109.5 . . ? C12 C27 H27C 109.5(2) . . ? H27A C27 H27C 109.5 . . ? H27B C27 H27C 109.5 . . ? C12 C28 H28A 109.5(2) . . ? C12 C28 H28B 109.5(2) . . ? H28A C28 H28B 109.5 . . ? C12 C28 H28C 109.5(2) . . ? H28A C28 H28C 109.5 . . ? H28B C28 H28C 109.5 . . ? 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 C5 O1 C2 C13 -153.3(2) . . . . ? C5 O1 C2 C17 88.6(3) . . . . ? C5 O1 C2 C3 -30.2(3) . . . . ? O1 C2 C3 C4 31.2(3) . . . . ? C13 C2 C3 C4 148.9(3) . . . . ? C17 C2 C3 C4 -83.0(3) . . . . ? O1 C2 C3 C20 -82.7(3) . . . . ? C13 C2 C3 C20 35.0(4) . . . . ? C17 C2 C3 C20 163.2(3) . . . . ? O1 C2 C3 C19 153.0(3) . . . . ? C13 C2 C3 C19 -89.3(4) . . . . ? C17 C2 C3 C19 38.8(4) . . . . ? C20 C3 C4 C9 -82.3(5) . . . . ? C19 C3 C4 C9 39.0(5) . . . . ? C2 C3 C4 C9 160.9(4) . . . . ? C20 C3 C4 C5 94.3(3) . . . . ? C19 C3 C4 C5 -144.5(3) . . . . ? C2 C3 C4 C5 -22.5(3) . . . . ? C2 O1 C5 C6 -164.2(3) . . . . ? C2 O1 C5 C4 16.7(3) . . . . ? C9 C4 C5 C6 2.9(5) . . . . ? C3 C4 C5 C6 -174.2(3) . . . . ? C9 C4 C5 O1 -177.9(3) . . . . ? C3 C4 C5 O1 5.0(4) . . . . ? O1 C5 C6 C7 178.4(3) . . . . ? C4 C5 C6 C7 -2.6(5) . . . . ? C5 C6 C7 O10 179.0(3) . . . . ? C5 C6 C7 C8 0.6(5) . . . . ? O10 C7 C8 C9 -177.7(3) . . . . ? C6 C7 C8 C9 0.8(5) . . . . ? O10 C7 C8 C12 -1.5(4) . . . . ? C6 C7 C8 C12 177.0(3) . . . . ? C7 C8 C9 C4 -0.5(5) . . . . ? C12 C8 C9 C4 -175.6(3) . . . . ? C5 C4 C9 C8 -1.3(5) . . . . ? C3 C4 C9 C8 175.0(3) . . . . ? C6 C7 O10 C11 164.0(3) . . . . ? C8 C7 O10 C11 -17.5(3) . . . . ? C7 O10 C11 C21 149.6(2) . . . . ? C7 O10 C11 C25 -91.8(3) . . . . ? C7 O10 C11 C12 28.1(3) . . . . ? C9 C8 C12 C28 -44.3(5) . . . . ? C7 C8 C12 C28 140.2(3) . . . . ? C9 C8 C12 C27 76.3(4) . . . . ? C7 C8 C12 C27 -99.3(3) . . . . ? C9 C8 C12 C11 -166.2(3) . . . . ? C7 C8 C12 C11 18.3(3) . . . . ? O10 C11 C12 C8 -27.4(3) . . . . ? C21 C11 C12 C8 -144.1(3) . . . . ? C25 C11 C12 C8 87.5(3) . . . . ? O10 C11 C12 C28 -148.3(3) . . . . ? C21 C11 C12 C28 95.0(3) . . . . ? C25 C11 C12 C28 -33.4(4) . . . . ? O10 C11 C12 C27 87.5(3) . . . . ? C21 C11 C12 C27 -29.2(4) . . . . ? C25 C11 C12 C27 -157.6(3) . . . . ? O1 C2 C13 C14 -66.8(3) . . . . ? C17 C2 C13 C14 48.6(4) . . . . ? C3 C2 C13 C14 178.0(3) . . . . ? C2 C13 C14 C15 -53.4(4) . . . . ? C13 C14 C15 C18 -178.7(3) . . . . ? C13 C14 C15 C16 56.4(4) . . . . ? C14 C15 C16 C17 -58.4(4) . . . . ? C18 C15 C16 C17 177.5(3) . . . . ? C15 C16 C17 C2 57.9(4) . . . . ? O1 C2 C17 C16 65.0(3) . . . . ? C13 C2 C17 C16 -51.6(4) . . . . ? C3 C2 C17 C16 177.4(3) . . . . ? O10 C11 C21 C22 67.7(3) . . . . ? C25 C11 C21 C22 -48.1(4) . . . . ? C12 C11 C21 C22 -177.9(3) . . . . ? C11 C21 C22 C23 53.3(4) . . . . ? C21 C22 C23 C26 178.5(3) . . . . ? C21 C22 C23 C24 -56.8(4) . . . . ? C26 C23 C24 C25 -175.4(3) . . . . ? C22 C23 C24 C25 59.7(4) . . . . ? C23 C24 C25 C11 -57.9(4) . . . . ? O10 C11 C25 C24 -66.3(3) . . . . ? C21 C11 C25 C24 50.1(4) . . . . ? C12 C11 C25 C24 -179.5(3) . . . . ? _refine_diff_density_max 0.139 _refine_diff_density_min -0.171 _refine_diff_density_rms 0.036 data_wim6 _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C26 H38 O2' _chemical_formula_weight 382.56 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 Monoclinic _symmetry_space_group_name_H-M P2(1)/n loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, -y-1/2, z-1/2' _cell_length_a 8.555(2) _cell_length_b 10.668(2) _cell_length_c 12.427(2) _cell_angle_alpha 90.00 _cell_angle_beta 108.410(10) _cell_angle_gamma 90.00 _cell_volume 1076.1(4) _cell_formula_units_Z 2 _cell_measurement_temperature 289(2) _cell_measurement_reflns_used 20 _cell_measurement_theta_min 15.005 _cell_measurement_theta_max 21.040 _exptl_crystal_description blocks _exptl_crystal_colour transparent _exptl_crystal_size_max 0.45 _exptl_crystal_size_mid 0.25 _exptl_crystal_size_min 0.25 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.181 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 420 _exptl_absorpt_coefficient_mu 0.072 _exptl_absorpt_correction_type ? _exptl_absorpt_correction_T_min 0.9683 _exptl_absorpt_correction_T_max 0.9822 _exptl_absorpt_process_details ? _exptl_special_details ; ? ; _diffrn_ambient_temperature 289(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'Siemens P4' _diffrn_measurement_method '\w scans' _diffrn_detector_area_resol_mean ? _diffrn_standards_number 3 _diffrn_standards_interval_count 97 _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 2562 _diffrn_reflns_av_R_equivalents 0.0161 _diffrn_reflns_av_sigmaI/netI 0.0270 _diffrn_reflns_limit_h_min -1 _diffrn_reflns_limit_h_max 10 _diffrn_reflns_limit_k_min -12 _diffrn_reflns_limit_k_max 1 _diffrn_reflns_limit_l_min -14 _diffrn_reflns_limit_l_max 14 _diffrn_reflns_theta_min 2.56 _diffrn_reflns_theta_max 25.00 _reflns_number_total 1893 _reflns_number_gt 1598 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Siemens XSCANS' _computing_cell_refinement 'Siemens XSCANS' _computing_data_reduction 'Siemens XSCANS' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'Siemens SHELXTL' _computing_publication_material 'PLATON-98' _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^)+(0.0412P)^2^+0.2804P] 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 mixed _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 1893 _refine_ls_number_parameters 140 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0473 _refine_ls_R_factor_gt 0.0393 _refine_ls_wR_factor_ref 0.1084 _refine_ls_wR_factor_gt 0.1026 _refine_ls_goodness_of_fit_ref 1.059 _refine_ls_restrained_S_all 1.059 _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 0.18989(11) 0.57903(9) -0.00657(8) 0.0404(3) Uani 1 1 d . . . C2 C 0.09012(16) 0.66003(13) -0.09742(11) 0.0334(3) Uani 1 1 d . . . C3 C 0.20266(16) 0.74195(13) -0.14160(11) 0.0347(3) Uani 1 1 d . . . H3A H 0.2734(7) 0.7960(6) -0.0783(7) 0.042 Uiso 1 1 calc R . . H3B H 0.1342(7) 0.7987(6) -0.2036(6) 0.042 Uiso 1 1 calc R . . C4 C 0.31197(16) 0.65848(13) -0.18783(11) 0.0342(3) Uani 1 1 d . . . H4 H 0.3888(12) 0.7124(8) -0.2133(4) 0.041 Uiso 1 1 calc R . . C5 C 0.41104(16) 0.57601(12) -0.09155(11) 0.0322(3) Uani 1 1 d . . . C6 C 0.34440(15) 0.54269(12) -0.00648(11) 0.0326(3) Uani 1 1 d . . . C7 C -0.01746(17) 0.73356(15) -0.04003(12) 0.0419(4) Uani 1 1 d . . . H7 H -0.0832(11) 0.6707(11) -0.0135(5) 0.050 Uiso 1 1 calc R . . C8 C -0.1397(2) 0.82131(18) -0.12135(15) 0.0622(5) Uani 1 1 d . . . H8A H -0.2021(13) 0.8666(11) -0.0805(5) 0.093 Uiso 1 1 calc R . . H8B H -0.2148(14) 0.7726(6) -0.1821(9) 0.093 Uiso 1 1 calc R . . H8C H -0.0803(7) 0.8808(10) -0.1533(9) 0.093 Uiso 1 1 calc R . . C9 C 0.0844(2) 0.8058(2) 0.06403(16) 0.0688(6) Uani 1 1 d . . . H9A H 0.1419(16) 0.8766(11) 0.0400(3) 0.103 Uiso 1 1 calc R . . H9B H 0.1675(15) 0.7487(8) 0.1151(9) 0.103 Uiso 1 1 calc R . . H9C H 0.0106(9) 0.8395(12) 0.1052(8) 0.103 Uiso 1 1 calc R . . C10 C -0.01501(17) 0.57573(13) -0.19245(12) 0.0406(4) Uani 1 1 d . . . H10A H -0.0947(9) 0.6286(6) -0.2497(7) 0.049 Uiso 1 1 calc R . . H10B H -0.0789(8) 0.5174(7) -0.1604(4) 0.049 Uiso 1 1 calc R . . C11 C 0.08571(18) 0.49924(14) -0.25141(12) 0.0423(4) Uani 1 1 d . . . H11A H 0.0110(9) 0.4576(5) -0.3173(8) 0.051 Uiso 1 1 calc R . . H11B H 0.1468(7) 0.4348(8) -0.1997(6) 0.051 Uiso 1 1 calc R . . C12 C 0.20670(18) 0.58021(14) -0.28930(11) 0.0395(4) Uani 1 1 d . . . H12 H 0.2810(13) 0.5236(10) -0.3115(4) 0.047 Uiso 1 1 calc R . . C13 C 0.1206(2) 0.66231(17) -0.39224(12) 0.0534(4) Uani 1 1 d . . . H13A H 0.0703(14) 0.6087(6) -0.4584(8) 0.080 Uiso 1 1 calc R . . H13B H 0.2016(9) 0.7182(10) -0.4084(6) 0.080 Uiso 1 1 calc R . . H13C H 0.0346(13) 0.7126(10) -0.3759(4) 0.080 Uiso 1 1 calc R . . C14 C 0.56682(16) 0.53207(13) -0.08365(11) 0.0343(3) Uani 1 1 d . . . H14 H 0.6152(8) 0.5542(4) -0.1427(10) 0.041 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 0.0280(5) 0.0489(6) 0.0440(6) 0.0173(5) 0.0110(4) 0.0099(4) C2 0.0268(7) 0.0338(7) 0.0356(7) 0.0047(6) 0.0040(5) 0.0047(5) C3 0.0329(7) 0.0297(7) 0.0363(7) 0.0032(5) 0.0036(6) 0.0008(6) C4 0.0302(7) 0.0337(7) 0.0359(7) 0.0094(6) 0.0067(6) 0.0009(6) C5 0.0277(6) 0.0305(7) 0.0348(7) 0.0060(5) 0.0046(5) -0.0016(5) C6 0.0240(6) 0.0329(7) 0.0382(7) 0.0041(6) 0.0057(5) 0.0012(5) C7 0.0351(8) 0.0473(9) 0.0412(8) 0.0009(7) 0.0092(6) 0.0076(7) C8 0.0576(10) 0.0674(12) 0.0587(10) 0.0034(9) 0.0143(9) 0.0304(9) C9 0.0612(11) 0.0831(14) 0.0563(10) -0.0235(10) 0.0102(9) 0.0110(10) C10 0.0308(7) 0.0400(8) 0.0470(8) 0.0001(6) 0.0065(6) -0.0022(6) C11 0.0404(8) 0.0359(7) 0.0455(8) -0.0063(6) 0.0061(7) -0.0019(6) C12 0.0389(8) 0.0403(8) 0.0370(8) 0.0004(6) 0.0085(6) 0.0073(6) C13 0.0523(10) 0.0663(11) 0.0345(8) 0.0049(7) 0.0034(7) 0.0087(8) C14 0.0304(7) 0.0365(7) 0.0349(7) 0.0072(6) 0.0089(6) -0.0001(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 C6 1.3772(16) . ? O1 C2 1.4632(15) . ? C2 C3 1.5251(18) . ? C2 C10 1.5301(19) . ? C2 C7 1.5446(19) . ? C3 C4 1.5287(19) . ? C3 H3A 1.0087 . ? C3 H3B 1.0087 . ? C4 C5 1.5110(17) . ? C4 C12 1.5431(19) . ? C4 H4 0.9968 . ? C5 C14 1.3866(19) . ? C5 C6 1.3963(19) . ? C6 C14 1.3894(18) 3_665 ? C7 C9 1.521(2) . ? C7 C8 1.524(2) . ? C7 H7 0.9959 . ? C8 H8A 0.9727 . ? C8 H8B 0.9728 . ? C8 H8C 0.9727 . ? C9 H9A 0.9974 . ? C9 H9B 0.9974 . ? C9 H9C 0.9974 . ? C10 C11 1.531(2) . ? C10 H10A 0.9911 . ? C10 H10B 0.9911 . ? C11 C12 1.532(2) . ? C11 H11A 0.9724 . ? C11 H11B 0.9724 . ? C12 C13 1.533(2) . ? C12 H12 0.9770 . ? C13 H13A 0.9822 . ? C13 H13B 0.9822 . ? C13 H13C 0.9822 . ? C14 C6 1.3894(18) 3_665 ? C14 H14 0.9787 . ? 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 C6 O1 C2 119.51(10) . . ? O1 C2 C3 109.60(10) . . ? O1 C2 C10 107.81(11) . . ? C3 C2 C10 110.06(11) . . ? O1 C2 C7 103.36(10) . . ? C3 C2 C7 114.27(12) . . ? C10 C2 C7 111.35(11) . . ? C2 C3 C4 109.39(11) . . ? C2 C3 H3A 109.8 . . ? C4 C3 H3A 109.8 . . ? C2 C3 H3B 109.8 . . ? C4 C3 H3B 109.8 . . ? H3A C3 H3B 108.2 . . ? C5 C4 C3 107.36(11) . . ? C5 C4 C12 111.64(11) . . ? C3 C4 C12 110.72(11) . . ? C5 C4 H4 109.0 . . ? C3 C4 H4 109.0 . . ? C12 C4 H4 109.0 . . ? C14 C5 C6 118.26(12) . . ? C14 C5 C4 122.62(12) . . ? C6 C5 C4 119.12(11) . . ? O1 C6 C14 116.26(12) . 3_665 ? O1 C6 C5 123.30(11) . . ? C14 C6 C5 120.43(12) 3_665 . ? C9 C7 C8 109.96(14) . . ? C9 C7 C2 112.64(12) . . ? C8 C7 C2 112.95(12) . . ? C9 C7 H7 107.0 . . ? C8 C7 H7 107.0 . . ? C2 C7 H7 107.0 . . ? C7 C8 H8A 109.5 . . ? C7 C8 H8B 109.5 . . ? H8A C8 H8B 109.5 . . ? C7 C8 H8C 109.5 . . ? H8A C8 H8C 109.5 . . ? H8B C8 H8C 109.5 . . ? C7 C9 H9A 109.5 . . ? C7 C9 H9B 109.5 . . ? H9A C9 H9B 109.5 . . ? C7 C9 H9C 109.5 . . ? H9A C9 H9C 109.5 . . ? H9B C9 H9C 109.5 . . ? C2 C10 C11 113.59(11) . . ? C2 C10 H10A 108.8 . . ? C11 C10 H10A 108.8 . . ? C2 C10 H10B 108.8 . . ? C11 C10 H10B 108.8 . . ? H10A C10 H10B 107.7 . . ? C10 C11 C12 112.55(12) . . ? C10 C11 H11A 109.1 . . ? C12 C11 H11A 109.1 . . ? C10 C11 H11B 109.1 . . ? C12 C11 H11B 109.1 . . ? H11A C11 H11B 107.8 . . ? C11 C12 C13 112.66(12) . . ? C11 C12 C4 109.30(11) . . ? C13 C12 C4 112.05(12) . . ? C11 C12 H12 107.5 . . ? C13 C12 H12 107.5 . . ? C4 C12 H12 107.5 . . ? C12 C13 H13A 109.5 . . ? C12 C13 H13B 109.5 . . ? H13A C13 H13B 109.5 . . ? C12 C13 H13C 109.5 . . ? H13A C13 H13C 109.5 . . ? H13B C13 H13C 109.5 . . ? C5 C14 C6 121.31(12) . 3_665 ? C5 C14 H14 119.3 . . ? C6 C14 H14 119.3 3_665 . ? 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 C6 O1 C2 C3 -28.79(16) . . . . ? C6 O1 C2 C10 91.01(13) . . . . ? C6 O1 C2 C7 -151.00(12) . . . . ? O1 C2 C3 C4 60.14(13) . . . . ? C10 C2 C3 C4 -58.27(13) . . . . ? C7 C2 C3 C4 175.58(10) . . . . ? C2 C3 C4 C5 -59.44(13) . . . . ? C2 C3 C4 C12 62.65(13) . . . . ? C3 C4 C5 C14 -150.23(13) . . . . ? C12 C4 C5 C14 88.25(15) . . . . ? C3 C4 C5 C6 29.47(16) . . . . ? C12 C4 C5 C6 -92.05(15) . . . . ? C2 O1 C6 C14 178.74(11) . . . 3_665 ? C2 O1 C6 C5 -2.08(19) . . . . ? C14 C5 C6 O1 -178.84(12) . . . . ? C4 C5 C6 O1 1.4(2) . . . . ? C14 C5 C6 C14 0.3(2) . . . 3_665 ? C4 C5 C6 C14 -179.41(12) . . . 3_665 ? O1 C2 C7 C9 57.41(16) . . . . ? C3 C2 C7 C9 -61.62(17) . . . . ? C10 C2 C7 C9 172.91(13) . . . . ? O1 C2 C7 C8 -177.26(13) . . . . ? C3 C2 C7 C8 63.71(16) . . . . ? C10 C2 C7 C8 -61.76(17) . . . . ? O1 C2 C10 C11 -66.56(14) . . . . ? C3 C2 C10 C11 52.94(15) . . . . ? C7 C2 C10 C11 -179.27(12) . . . . ? C2 C10 C11 C12 -50.61(16) . . . . ? C10 C11 C12 C13 -73.11(16) . . . . ? C10 C11 C12 C4 52.15(15) . . . . ? C5 C4 C12 C11 60.72(14) . . . . ? C3 C4 C12 C11 -58.83(14) . . . . ? C5 C4 C12 C13 -173.67(12) . . . . ? C3 C4 C12 C13 66.78(15) . . . . ? C6 C5 C14 C6 -0.3(2) . . . 3_665 ? C4 C5 C14 C6 179.40(12) . . . 3_665 ? _diffrn_measured_fraction_theta_max 0.999 _diffrn_reflns_theta_full 25.00 _diffrn_measured_fraction_theta_full 0.999 _refine_diff_density_max 0.149 _refine_diff_density_min -0.157 _refine_diff_density_rms 0.031