data_6O _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'C29 H24 O' _chemical_formula_sum 'C29 H24 O' _chemical_formula_weight 388.48 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 _symmetry_space_group_name_Hall '-P 2yn' 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 13.7657(12) _cell_length_b 9.4828(8) _cell_length_c 16.2158(15) _cell_angle_alpha 90.00 _cell_angle_beta 94.6770(10) _cell_angle_gamma 90.00 _cell_volume 2109.7(3) _cell_formula_units_Z 4 _cell_measurement_temperature 298(2) _cell_measurement_reflns_used 1533 _cell_measurement_theta_min 2.944 _cell_measurement_theta_max 20.314 _exptl_crystal_description block _exptl_crystal_colour orange _exptl_crystal_size_max 0.47 _exptl_crystal_size_mid 0.40 _exptl_crystal_size_min 0.26 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.223 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 824 _exptl_absorpt_coefficient_mu 0.072 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.9668 _exptl_absorpt_correction_T_max 0.9815 _exptl_absorpt_process_details sadabs _exptl_special_details ; ? ; _diffrn_ambient_temperature 298(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 'CCD area detector' _diffrn_measurement_method 'phi and omega scans' _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 10322 _diffrn_reflns_av_R_equivalents 0.0602 _diffrn_reflns_av_sigmaI/netI 0.1811 _diffrn_reflns_limit_h_min -8 _diffrn_reflns_limit_h_max 16 _diffrn_reflns_limit_k_min -11 _diffrn_reflns_limit_k_max 11 _diffrn_reflns_limit_l_min -19 _diffrn_reflns_limit_l_max 18 _diffrn_reflns_theta_min 2.61 _diffrn_reflns_theta_max 25.01 _reflns_number_total 3693 _reflns_number_gt 1711 _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, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _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^)+(0.0016P)^2^+0.0000P] 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 SHELXL _refine_ls_extinction_coef 0.008(3) _refine_ls_extinction_expression 'Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^' _refine_ls_number_reflns 3693 _refine_ls_number_parameters 285 _refine_ls_number_restraints 2 _refine_ls_R_factor_all 0.1503 _refine_ls_R_factor_gt 0.0588 _refine_ls_wR_factor_ref 0.2529 _refine_ls_wR_factor_gt 0.1549 _refine_ls_goodness_of_fit_ref 1.090 _refine_ls_restrained_S_all 1.103 _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 0.3855(2) 0.8846(3) 0.51769(18) 0.0738(9) Uani 1 1 d . . . C1 C 0.4121(3) 0.7791(4) 0.5549(2) 0.0545(11) Uani 1 1 d . . . C2 C 0.3537(3) 0.6902(4) 0.6081(2) 0.0544(10) Uani 1 1 d . . . C3 C 0.2609(3) 0.7089(4) 0.6320(2) 0.0558(11) Uani 1 1 d . . . H3 H 0.2241 0.7864 0.6132 0.067 Uiso 1 1 calc R . . C4 C 0.2223(3) 0.6110(4) 0.6847(2) 0.0546(11) Uani 1 1 d . . . C5 C 0.2791(3) 0.4954(4) 0.7105(3) 0.0705(13) Uani 1 1 d . . . H5 H 0.2535 0.4286 0.7448 0.085 Uiso 1 1 calc R . . C6 C 0.3732(3) 0.4766(4) 0.6866(3) 0.0675(12) Uani 1 1 d . . . H6 H 0.4098 0.3981 0.7041 0.081 Uiso 1 1 calc R . . C7 C 0.4109(3) 0.5759(4) 0.6368(2) 0.0572(11) Uani 1 1 d . . . C8 C 0.5072(3) 0.5884(4) 0.6044(2) 0.0564(11) Uani 1 1 d . . . C9 C 0.5899(4) 0.5055(4) 0.6154(3) 0.0736(13) Uani 1 1 d . . . H9 H 0.5896 0.4226 0.6460 0.088 Uiso 1 1 calc R . . C10 C 0.6728(3) 0.5483(4) 0.5801(3) 0.0701(13) Uani 1 1 d . . . H10 H 0.7284 0.4926 0.5880 0.084 Uiso 1 1 calc R . . C11 C 0.6776(3) 0.6713(4) 0.5331(2) 0.0550(10) Uani 1 1 d . . . C12 C 0.5921(3) 0.7518(4) 0.5223(2) 0.0561(11) Uani 1 1 d . . . H12 H 0.5914 0.8338 0.4909 0.067 Uiso 1 1 calc R . . C13 C 0.5096(3) 0.7111(4) 0.5575(2) 0.0522(10) Uani 1 1 d . . . C14 C 0.1225(3) 0.6260(4) 0.7123(2) 0.0545(11) Uani 1 1 d . . . C15 C 0.1000(3) 0.5798(4) 0.7896(3) 0.0636(12) Uani 1 1 d . . . H15 H 0.1497 0.5430 0.8257 0.076 Uiso 1 1 calc R . . C16 C 0.0067(3) 0.5862(4) 0.8152(3) 0.0660(12) Uani 1 1 d . . . H16 H -0.0055 0.5530 0.8673 0.079 Uiso 1 1 calc R . . C17 C -0.0689(3) 0.6423(4) 0.7630(3) 0.0616(12) Uani 1 1 d . . . C18 C -0.0470(3) 0.6919(4) 0.6872(3) 0.0645(12) Uani 1 1 d . . . H18 H -0.0963 0.7314 0.6520 0.077 Uiso 1 1 calc R . . C19 C 0.0462(3) 0.6848(4) 0.6616(3) 0.0632(12) Uani 1 1 d . . . H19 H 0.0582 0.7197 0.6099 0.076 Uiso 1 1 calc R . . C20 C -0.1711(3) 0.6408(4) 0.7891(3) 0.0764(14) Uani 1 1 d . . . H20A H -0.2130 0.6911 0.7480 0.092 Uiso 1 1 calc R . . H20B H -0.1721 0.6915 0.8410 0.092 Uiso 1 1 calc R . . C21 C -0.2124(3) 0.4957(4) 0.7999(3) 0.0890(15) Uani 1 1 d . . . H21A H -0.2119 0.4444 0.7489 0.134 Uiso 1 1 calc R . . H21B H -0.2782 0.5034 0.8151 0.134 Uiso 1 1 calc R . . H21C H -0.1736 0.4466 0.8426 0.134 Uiso 1 1 calc R . . C22 C 0.7683(3) 0.7132(4) 0.4961(2) 0.0569(11) Uani 1 1 d . . . C23 C 0.8363(3) 0.6134(4) 0.4776(3) 0.0688(12) Uani 1 1 d . . . H23 H 0.8254 0.5189 0.4891 0.083 Uiso 1 1 calc R . . C24 C 0.9199(4) 0.6518(5) 0.4425(3) 0.0777(14) Uani 1 1 d . . . H24 H 0.9640 0.5820 0.4304 0.093 Uiso 1 1 calc R . . C25 C 0.9408(3) 0.7910(5) 0.4244(3) 0.0774(14) Uani 1 1 d . A . C26 C 0.8725(4) 0.8901(5) 0.4448(3) 0.0822(14) Uani 1 1 d . . . H26 H 0.8838 0.9848 0.4344 0.099 Uiso 1 1 calc R . . C27 C 0.7889(3) 0.8527(4) 0.4798(3) 0.0721(13) Uani 1 1 d . . . H27 H 0.7452 0.9225 0.4929 0.087 Uiso 1 1 calc R . . C28 C 1.0301(4) 0.8340(6) 0.3844(4) 0.1111(19) Uani 1 1 d D . . H28A H 1.0234 0.9322 0.3683 0.133 Uiso 0.637(14) 1 calc PR A 1 H28B H 1.0855 0.8271 0.4252 0.133 Uiso 0.637(14) 1 calc PR A 1 H28C H 1.0135 0.8335 0.3251 0.133 Uiso 0.363(14) 1 d PR A 2 H28D H 1.0450 0.9307 0.4001 0.133 Uiso 0.363(14) 1 d PR A 2 C29 C 1.0514(8) 0.7523(10) 0.3119(6) 0.123(5) Uani 0.637(14) 1 d PD A 1 H29A H 1.0688 0.6578 0.3284 0.185 Uiso 0.637(14) 1 calc PR A 1 H29B H 1.1045 0.7952 0.2864 0.185 Uiso 0.637(14) 1 calc PR A 1 H29C H 0.9948 0.7502 0.2732 0.185 Uiso 0.637(14) 1 calc PR A 1 C29' C 1.1204(10) 0.7528(19) 0.4018(16) 0.148(12) Uani 0.363(14) 1 d PD A 2 H29D H 1.1293 0.6906 0.3563 0.222 Uiso 0.363(14) 1 calc PR A 2 H29E H 1.1162 0.6986 0.4513 0.222 Uiso 0.363(14) 1 calc PR A 2 H29F H 1.1747 0.8164 0.4090 0.222 Uiso 0.363(14) 1 calc PR A 2 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 0.073(2) 0.0607(17) 0.089(2) 0.0246(15) 0.0131(16) 0.0195(14) C1 0.060(3) 0.051(2) 0.052(2) 0.0060(19) 0.0024(19) 0.0097(19) C2 0.061(3) 0.048(2) 0.054(2) 0.0021(18) 0.004(2) 0.0066(19) C3 0.067(3) 0.044(2) 0.055(2) -0.0003(18) -0.001(2) 0.0077(18) C4 0.063(3) 0.049(2) 0.052(2) 0.0009(18) 0.001(2) 0.0029(18) C5 0.078(4) 0.061(3) 0.074(3) 0.017(2) 0.013(3) 0.005(2) C6 0.072(3) 0.057(2) 0.073(3) 0.017(2) 0.007(2) 0.018(2) C7 0.067(3) 0.049(2) 0.055(2) 0.0060(19) 0.001(2) 0.0088(19) C8 0.062(3) 0.047(2) 0.061(3) 0.0082(18) 0.005(2) 0.0101(18) C9 0.074(3) 0.058(3) 0.089(3) 0.023(2) 0.009(3) 0.017(2) C10 0.073(3) 0.064(3) 0.074(3) 0.011(2) 0.006(3) 0.020(2) C11 0.058(3) 0.052(2) 0.055(2) 0.0002(18) 0.003(2) 0.0098(19) C12 0.064(3) 0.051(2) 0.052(2) 0.0059(17) 0.000(2) 0.0095(19) C13 0.058(3) 0.047(2) 0.051(2) 0.0001(17) 0.002(2) 0.0093(18) C14 0.060(3) 0.050(2) 0.052(2) -0.0017(18) -0.002(2) -0.0010(18) C15 0.061(3) 0.068(3) 0.060(3) 0.005(2) -0.005(2) -0.001(2) C16 0.065(3) 0.070(3) 0.064(3) 0.002(2) 0.008(2) -0.006(2) C17 0.062(3) 0.048(2) 0.074(3) -0.008(2) 0.003(2) -0.0016(19) C18 0.061(3) 0.060(3) 0.071(3) -0.004(2) -0.005(2) 0.003(2) C19 0.076(3) 0.059(2) 0.054(3) -0.0008(19) -0.002(2) 0.002(2) C20 0.067(3) 0.064(3) 0.099(4) -0.004(2) 0.010(3) -0.006(2) C21 0.074(4) 0.079(3) 0.114(4) 0.012(3) 0.005(3) -0.015(3) C22 0.063(3) 0.054(2) 0.053(2) -0.0047(19) 0.000(2) 0.006(2) C23 0.070(3) 0.059(3) 0.078(3) -0.008(2) 0.010(3) 0.006(2) C24 0.077(4) 0.067(3) 0.091(4) -0.016(2) 0.015(3) 0.012(2) C25 0.060(3) 0.079(3) 0.094(4) -0.010(3) 0.012(3) 0.001(2) C26 0.075(4) 0.067(3) 0.108(4) 0.002(3) 0.020(3) 0.004(3) C27 0.073(4) 0.063(3) 0.082(3) 0.002(2) 0.016(3) 0.017(2) C28 0.089(5) 0.109(4) 0.141(6) -0.017(4) 0.047(4) -0.014(3) C29 0.117(9) 0.138(9) 0.122(10) -0.019(7) 0.055(7) -0.012(6) C29' 0.102(17) 0.133(15) 0.22(3) 0.050(15) 0.084(18) 0.031(12) _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 1.209(4) . ? C1 C13 1.487(5) . ? C1 C2 1.489(5) . ? C2 C3 1.376(6) . ? C2 C7 1.397(5) . ? C3 C4 1.395(5) . ? C3 H3 0.9300 . ? C4 C5 1.391(5) . ? C4 C14 1.486(6) . ? C5 C6 1.394(6) . ? C5 H5 0.9300 . ? C6 C7 1.370(5) . ? C6 H6 0.9300 . ? C7 C8 1.469(6) . ? C8 C9 1.383(6) . ? C8 C13 1.392(5) . ? C9 C10 1.379(6) . ? C9 H9 0.9300 . ? C10 C11 1.397(5) . ? C10 H10 0.9300 . ? C11 C12 1.402(5) . ? C11 C22 1.484(6) . ? C12 C13 1.367(5) . ? C12 H12 0.9300 . ? C14 C15 1.387(6) . ? C14 C19 1.396(5) . ? C15 C16 1.383(6) . ? C15 H15 0.9300 . ? C16 C17 1.392(6) . ? C16 H16 0.9300 . ? C17 C18 1.372(6) . ? C17 C20 1.502(6) . ? C18 C19 1.381(6) . ? C18 H18 0.9300 . ? C19 H19 0.9300 . ? C20 C21 1.505(5) . ? C20 H20A 0.9700 . ? C20 H20B 0.9700 . ? C21 H21A 0.9600 . ? C21 H21B 0.9600 . ? C21 H21C 0.9600 . ? C22 C23 1.382(6) . ? C22 C27 1.382(5) . ? C23 C24 1.374(6) . ? C23 H23 0.9300 . ? C24 C25 1.388(6) . ? C24 H24 0.9300 . ? C25 C26 1.388(6) . ? C25 C28 1.492(7) . ? C26 C27 1.371(6) . ? C26 H26 0.9300 . ? C27 H27 0.9300 . ? C28 C29 1.457(8) . ? C28 C29' 1.470(9) . ? C28 H28A 0.9700 . ? C28 H28B 0.9700 . ? C28 H28C 0.9700 . ? C28 H28D 0.9700 . ? C29 H28C 0.9630 . ? C29 H29A 0.9600 . ? C29 H29B 0.9600 . ? C29 H29C 0.9600 . ? C29' H29D 0.9600 . ? C29' H29E 0.9600 . ? C29' H29F 0.9600 . ? 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 O1 C1 C13 127.5(4) . . ? O1 C1 C2 127.0(4) . . ? C13 C1 C2 105.5(3) . . ? C3 C2 C7 121.2(4) . . ? C3 C2 C1 130.4(3) . . ? C7 C2 C1 108.4(4) . . ? C2 C3 C4 119.7(3) . . ? C2 C3 H3 120.2 . . ? C4 C3 H3 120.2 . . ? C5 C4 C3 118.5(4) . . ? C5 C4 C14 119.7(4) . . ? C3 C4 C14 121.9(3) . . ? C4 C5 C6 121.9(4) . . ? C4 C5 H5 119.1 . . ? C6 C5 H5 119.1 . . ? C7 C6 C5 118.8(4) . . ? C7 C6 H6 120.6 . . ? C5 C6 H6 120.6 . . ? C6 C7 C2 119.9(4) . . ? C6 C7 C8 131.4(4) . . ? C2 C7 C8 108.7(3) . . ? C9 C8 C13 119.3(4) . . ? C9 C8 C7 131.7(4) . . ? C13 C8 C7 108.9(3) . . ? C10 C9 C8 118.7(4) . . ? C10 C9 H9 120.7 . . ? C8 C9 H9 120.7 . . ? C9 C10 C11 123.3(4) . . ? C9 C10 H10 118.3 . . ? C11 C10 H10 118.3 . . ? C10 C11 C12 116.5(4) . . ? C10 C11 C22 121.5(4) . . ? C12 C11 C22 122.0(4) . . ? C13 C12 C11 120.8(4) . . ? C13 C12 H12 119.6 . . ? C11 C12 H12 119.6 . . ? C12 C13 C8 121.4(4) . . ? C12 C13 C1 130.1(3) . . ? C8 C13 C1 108.5(4) . . ? C15 C14 C19 116.4(4) . . ? C15 C14 C4 121.5(3) . . ? C19 C14 C4 122.1(4) . . ? C16 C15 C14 122.6(4) . . ? C16 C15 H15 118.7 . . ? C14 C15 H15 118.7 . . ? C15 C16 C17 120.1(4) . . ? C15 C16 H16 120.0 . . ? C17 C16 H16 120.0 . . ? C18 C17 C16 117.9(4) . . ? C18 C17 C20 122.3(4) . . ? C16 C17 C20 119.7(4) . . ? C17 C18 C19 122.0(4) . . ? C17 C18 H18 119.0 . . ? C19 C18 H18 119.0 . . ? C18 C19 C14 121.1(4) . . ? C18 C19 H19 119.5 . . ? C14 C19 H19 119.5 . . ? C17 C20 C21 114.4(4) . . ? C17 C20 H20A 108.7 . . ? C21 C20 H20A 108.7 . . ? C17 C20 H20B 108.7 . . ? C21 C20 H20B 108.7 . . ? H20A C20 H20B 107.6 . . ? C20 C21 H21A 109.5 . . ? C20 C21 H21B 109.5 . . ? H21A C21 H21B 109.5 . . ? C20 C21 H21C 109.5 . . ? H21A C21 H21C 109.5 . . ? H21B C21 H21C 109.5 . . ? C23 C22 C27 117.5(4) . . ? C23 C22 C11 120.8(4) . . ? C27 C22 C11 121.8(4) . . ? C24 C23 C22 120.9(4) . . ? C24 C23 H23 119.6 . . ? C22 C23 H23 119.6 . . ? C23 C24 C25 122.4(4) . . ? C23 C24 H24 118.8 . . ? C25 C24 H24 118.8 . . ? C24 C25 C26 115.9(5) . . ? C24 C25 C28 122.9(4) . . ? C26 C25 C28 121.1(5) . . ? C27 C26 C25 122.1(4) . . ? C27 C26 H26 118.9 . . ? C25 C26 H26 118.9 . . ? C26 C27 C22 121.2(4) . . ? C26 C27 H27 119.4 . . ? C22 C27 H27 119.4 . . ? C29 C28 C29' 69.7(10) . . ? C29 C28 C25 115.6(6) . . ? C29' C28 C25 119.2(9) . . ? C29 C28 H28A 108.4 . . ? C29' C28 H28A 127.9 . . ? C25 C28 H28A 108.4 . . ? C29 C28 H28B 108.4 . . ? C29' C28 H28B 39.5 . . ? C25 C28 H28B 108.4 . . ? H28A C28 H28B 107.4 . . ? C29 C28 H28C 40.9 . . ? C29' C28 H28C 108.3 . . ? C25 C28 H28C 107.1 . . ? H28A C28 H28C 74.3 . . ? H28B C28 H28C 141.6 . . ? C29 C28 H28D 131.4 . . ? C29' C28 H28D 106.6 . . ? C25 C28 H28D 108.0 . . ? H28A C28 H28D 34.4 . . ? H28B C28 H28D 75.3 . . ? H28C C28 H28D 107.0 . . ? C28 C29 H28C 41.3 . . ? C28 C29 H29A 109.5 . . ? H28C C29 H29A 144.3 . . ? C28 C29 H29B 109.5 . . ? H28C C29 H29B 101.7 . . ? C28 C29 H29C 109.5 . . ? H28C C29 H29C 74.8 . . ? C28 C29' H29D 109.5 . . ? C28 C29' H29E 109.5 . . ? H29D C29' H29E 109.5 . . ? C28 C29' H29F 109.5 . . ? H29D C29' H29F 109.5 . . ? H29E C29' H29F 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 O1 C1 C2 C3 -4.6(7) . . . . ? C13 C1 C2 C3 175.3(4) . . . . ? O1 C1 C2 C7 177.8(4) . . . . ? C13 C1 C2 C7 -2.3(4) . . . . ? C7 C2 C3 C4 -1.1(6) . . . . ? C1 C2 C3 C4 -178.4(4) . . . . ? C2 C3 C4 C5 -0.9(5) . . . . ? C2 C3 C4 C14 -179.9(3) . . . . ? C3 C4 C5 C6 1.2(6) . . . . ? C14 C4 C5 C6 -179.8(4) . . . . ? C4 C5 C6 C7 0.6(6) . . . . ? C5 C6 C7 C2 -2.7(6) . . . . ? C5 C6 C7 C8 177.3(4) . . . . ? C3 C2 C7 C6 3.0(6) . . . . ? C1 C2 C7 C6 -179.2(3) . . . . ? C3 C2 C7 C8 -177.0(3) . . . . ? C1 C2 C7 C8 0.8(4) . . . . ? C6 C7 C8 C9 -1.4(8) . . . . ? C2 C7 C8 C9 178.6(4) . . . . ? C6 C7 C8 C13 -178.9(4) . . . . ? C2 C7 C8 C13 1.1(4) . . . . ? C13 C8 C9 C10 0.8(6) . . . . ? C7 C8 C9 C10 -176.5(4) . . . . ? C8 C9 C10 C11 -0.5(7) . . . . ? C9 C10 C11 C12 -0.3(6) . . . . ? C9 C10 C11 C22 -179.9(4) . . . . ? C10 C11 C12 C13 0.8(5) . . . . ? C22 C11 C12 C13 -179.6(4) . . . . ? C11 C12 C13 C8 -0.6(6) . . . . ? C11 C12 C13 C1 179.6(4) . . . . ? C9 C8 C13 C12 -0.3(6) . . . . ? C7 C8 C13 C12 177.6(3) . . . . ? C9 C8 C13 C1 179.6(4) . . . . ? C7 C8 C13 C1 -2.6(4) . . . . ? O1 C1 C13 C12 2.7(7) . . . . ? C2 C1 C13 C12 -177.2(4) . . . . ? O1 C1 C13 C8 -177.1(4) . . . . ? C2 C1 C13 C8 3.0(4) . . . . ? C5 C4 C14 C15 33.4(5) . . . . ? C3 C4 C14 C15 -147.7(4) . . . . ? C5 C4 C14 C19 -145.5(4) . . . . ? C3 C4 C14 C19 33.5(5) . . . . ? C19 C14 C15 C16 2.2(6) . . . . ? C4 C14 C15 C16 -176.7(3) . . . . ? C14 C15 C16 C17 -0.8(6) . . . . ? C15 C16 C17 C18 -1.0(6) . . . . ? C15 C16 C17 C20 176.3(3) . . . . ? C16 C17 C18 C19 1.3(6) . . . . ? C20 C17 C18 C19 -175.9(3) . . . . ? C17 C18 C19 C14 0.1(6) . . . . ? C15 C14 C19 C18 -1.8(5) . . . . ? C4 C14 C19 C18 177.1(3) . . . . ? C18 C17 C20 C21 113.7(5) . . . . ? C16 C17 C20 C21 -63.4(5) . . . . ? C10 C11 C22 C23 26.0(6) . . . . ? C12 C11 C22 C23 -153.5(4) . . . . ? C10 C11 C22 C27 -153.1(4) . . . . ? C12 C11 C22 C27 27.4(6) . . . . ? C27 C22 C23 C24 -1.6(6) . . . . ? C11 C22 C23 C24 179.3(4) . . . . ? C22 C23 C24 C25 0.4(7) . . . . ? C23 C24 C25 C26 0.8(7) . . . . ? C23 C24 C25 C28 -178.5(5) . . . . ? C24 C25 C26 C27 -0.8(7) . . . . ? C28 C25 C26 C27 178.5(5) . . . . ? C25 C26 C27 C22 -0.4(8) . . . . ? C23 C22 C27 C26 1.6(6) . . . . ? C11 C22 C27 C26 -179.3(4) . . . . ? C24 C25 C28 C29 47.5(10) . . . . ? C26 C25 C28 C29 -131.7(8) . . . . ? C24 C25 C28 C29' -32.6(14) . . . . ? C26 C25 C28 C29' 148.2(13) . . . . ? _diffrn_measured_fraction_theta_max 0.992 _diffrn_reflns_theta_full 25.01 _diffrn_measured_fraction_theta_full 0.992 _refine_diff_density_max 0.186 _refine_diff_density_min -0.141 _refine_diff_density_rms 0.040