Data 1 Audit Creation Method SHELXL-97 Chemical Name Systematic ; ? ; Chemical Name Common

data_1 _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C45 H30 O' _chemical_formula_weight 586.69 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 'p_21/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 9.7409(19) _cell_length_b 11.088(2) _cell_length_c 28.598(5) _cell_angle_alpha 90.00 _cell_angle_beta 97.343(4) _cell_angle_gamma 90.00 _cell_volume 3063.3(10) _cell_formula_units_Z 4 _cell_measurement_temperature 93(2) _cell_measurement_reflns_used 2989 _cell_measurement_theta_min 2.500 _cell_measurement_theta_max 25.000 _exptl_crystal_description block _exptl_crystal_colour colorless _exptl_crystal_size_max 0.40 _exptl_crystal_size_mid 0.40 _exptl_crystal_size_min 0.20 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.272 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1232 _exptl_absorpt_coefficient_mu 0.074 _exptl_absorpt_correction_type multi-scan_exptl_absorpt_correction_T_min 0.9709 _exptl_absorpt_correction_T_max 0.9853 _exptl_absorpt_process_details multi-scan_exptl_special_details ; ? ; _diffrn_ambient_temperature 93(2) _diffrn_radiation_wavelength 0.71075 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type ? _diffrn_measurement_method ? _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 23440 _diffrn_reflns_av_R_equivalents 0.0961 _diffrn_reflns_av_sigmaI/netI 0.0719 _diffrn_reflns_limit_h_min -11 _diffrn_reflns_limit_h_max 11 _diffrn_reflns_limit_k_min -13 _diffrn_reflns_limit_k_max 12 _diffrn_reflns_limit_l_min -33 _diffrn_reflns_limit_l_max 33 _diffrn_reflns_theta_min 3.02 _diffrn_reflns_theta_max 25.00 _reflns_number_total 5400 _reflns_number_gt 2989 _reflns_threshold_expression >2sigma(I) _computing_data_collection ? _computing_cell_refinement ? _computing_data_reduction ? _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics ? _computing_publication_material ? _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^)+(0.0919P)^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 refall _refine_ls_extinction_method SHELXL _refine_ls_extinction_coef 0.0064(10) _refine_ls_extinction_expression 'Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^' _refine_ls_number_reflns 5400 _refine_ls_number_parameters 536 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.1166 _refine_ls_R_factor_gt 0.0565 _refine_ls_wR_factor_ref 0.1721 _refine_ls_wR_factor_gt 0.1258 _refine_ls_goodness_of_fit_ref 1.011 _refine_ls_restrained_S_all 1.011 _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 0.62481(18) 0.06967(18) 0.17705(6) 0.0336(5) Uani 1 1 d . . . C1 C 0.7619(3) 0.1075(3) 0.18216(9) 0.0314(7) Uani 1 1 d . . . C2 C 0.4196(3) 0.0352(3) 0.20945(9) 0.0326(7) Uani 1 1 d . . . C3 C 0.5480(3) 0.0940(3) 0.21328(8) 0.0307(7) Uani 1 1 d . . . C4 C 0.8402(3) 0.0595(3) 0.14903(9) 0.0338(7) Uani 1 1 d . . . C5 C 0.3370(3) -0.1455(3) 0.05262(10) 0.0368(7) Uani 1 1 d . . . C6 C 0.2827(3) -0.2045(3) 0.01146(9) 0.0349(7) Uani 1 1 d . . . C7 C 0.1553(3) -0.2645(3) 0.00868(9) 0.0343(7) Uani 1 1 d . . . C8 C 0.6955(3) -0.3058(3) 0.05486(10) 0.0366(7) Uani 1 1 d . . . C9 C 0.8171(3) 0.1864(3) 0.21701(9) 0.0321(7) Uani 1 1 d . . . C10 C 0.6376(3) -0.3738(3) -0.15584(10) 0.0387(8) Uani 1 1 d . . . C11 C 0.3705(3) -0.0367(3) 0.16919(10) 0.0360(7) Uani 1 1 d . . . C12 C 0.0796(3) -0.2644(3) 0.04665(9) 0.0369(7) Uani 1 1 d . . . C13 C 0.9553(3) 0.2210(3) 0.21753(11) 0.0399(8) Uani 1 1 d . . . C14 C 0.7862(3) -0.0270(3) 0.11396(9) 0.0370(8) Uani 1 1 d . . . C15 C 0.7098(3) -0.2313(3) -0.03688(9) 0.0335(7) Uani 1 1 d . . . C16 C 0.2626(3) -0.1462(3) 0.09135(9) 0.0355(7) Uani 1 1 d . . . C17 C 0.7574(3) -0.1003(3) 0.08360(10) 0.0371(7) Uani 1 1 d . . . C18 C 0.6507(3) -0.4165(3) -0.07236(9) 0.0325(7) Uani 1 1 d . . . C19 C 0.6002(3) -0.4927(3) -0.16505(11) 0.0397(8) Uani 1 1 d . . . C20 C 0.7278(3) -0.1862(3) 0.04593(9) 0.0358(7) Uani 1 1 d . . . C21 C 0.5902(3) -0.5739(3) -0.12836(10) 0.0414(8) Uani 1 1 d . . . C22 C 0.3197(3) -0.0883(3) 0.13454(10) 0.0372(7) Uani 1 1 d . . . C23 C 0.2416(3) -0.3022(3) -0.06215(9) 0.0360(7) Uani 1 1 d . . . C24 C 0.5936(3) 0.1706(3) 0.25040(9) 0.0336(7) Uani 1 1 d . . . C25 C 0.6778(3) -0.3514(3) -0.02747(9) 0.0322(7) Uani 1 1 d . . . C26 C 0.6146(3) -0.5365(3) -0.08178(10) 0.0367(7) Uani 1 1 d . . . C27 C 0.1303(3) -0.3266(3) -0.03703(9) 0.0349(7) Uani 1 1 d . . . C28 C 0.6725(3) -0.3898(3) 0.01865(9) 0.0367(7) Uani 1 1 d . . . C29 C 0.3371(3) 0.0523(3) 0.24539(10) 0.0419(8) Uani 1 1 d . . . C30 C 0.7358(3) -0.1485(3) -0.00064(10) 0.0376(8) Uani 1 1 d . . . C31 C 0.7052(4) -0.2128(3) -0.08952(10) 0.0409(8) Uani 1 1 d . . . C32 C 0.7293(3) 0.2395(3) 0.25246(9) 0.0336(7) Uani 1 1 d . . . C33 C 0.3438(3) -0.2208(3) -0.03387(10) 0.0401(8) Uani 1 1 d . . . C34 C 0.9784(3) 0.0954(3) 0.15101(11) 0.0417(8) Uani 1 1 d . . . C35 C 0.6637(3) -0.3350(3) -0.10907(9) 0.0370(7) Uani 1 1 d . . . C36 C 0.5059(3) 0.1869(3) 0.28481(10) 0.0434(8) Uani 1 1 d . . . C37 C 0.1333(3) -0.2049(3) 0.08758(10) 0.0381(8) Uani 1 1 d . . . C38 C 1.0347(3) 0.1764(3) 0.18471(11) 0.0447(8) Uani 1 1 d . . . C39 C 0.2469(3) -0.3548(3) -0.10581(10) 0.0402(8) Uani 1 1 d . . . C40 C 0.1396(3) -0.4296(3) -0.12479(10) 0.0428(8) Uani 1 1 d . . . C41 C 0.0226(3) -0.4015(3) -0.05605(10) 0.0407(8) Uani 1 1 d . . . C42 C 0.3804(3) 0.1287(3) 0.28265(11) 0.0479(9) Uani 1 1 d . . . C43 C 0.0281(4) -0.4517(3) -0.10017(10) 0.0437(8) Uani 1 1 d . . . C44 C 0.6975(4) 0.3726(3) 0.23999(11) 0.0389(8) Uani 1 1 d . . . C45 C 0.8091(4) 0.2316(4) 0.30253(10) 0.0438(8) Uani 1 1 d . . . H3 H 1.034(3) 0.063(3) 0.1258(9) 0.041(8) Uiso 1 1 d . . . H4 H 0.423(3) -0.101(3) 0.0554(8) 0.029(7) Uiso 1 1 d . . . H5 H 0.081(3) -0.208(3) 0.1161(9) 0.040(8) Uiso 1 1 d . . . H7 H -0.045(3) -0.500(3) -0.1150(9) 0.040(8) Uiso 1 1 d . . . H8 H 0.640(3) -0.313(3) -0.1812(9) 0.042(8) Uiso 1 1 d . . . H11 H -0.015(3) -0.311(3) 0.0431(9) 0.045(8) Uiso 1 1 d . . . H12 H 0.245(3) 0.011(3) 0.2421(9) 0.048(9) Uiso 1 1 d . . . H13 H 0.319(3) 0.139(3) 0.3092(10) 0.063(10) Uiso 1 1 d . . . H14 H 0.646(3) -0.482(3) 0.0254(9) 0.055(9) Uiso 1 1 d . . . H15 H 0.581(3) -0.525(3) -0.2000(9) 0.037(7) Uiso 1 1 d . . . H16 H 0.801(4) -0.183(3) -0.0973(10) 0.064(10) Uiso 1 1 d . . . H24 H -0.059(3) -0.422(3) -0.0383(10) 0.058(9) Uiso 1 1 d . . . H17 H 0.566(3) -0.663(3) -0.1363(9) 0.042(8) Uiso 1 1 d . . . H18 H 0.608(3) -0.594(3) -0.0540(9) 0.043(8) Uiso 1 1 d . . . H22 H 0.355(3) -0.147(3) -0.0488(11) 0.064(11) Uiso 1 1 d . . . H27 H 0.999(3) 0.278(3) 0.2426(10) 0.049(9) Uiso 1 1 d . . . H28 H 0.534(3) 0.248(3) 0.3097(10) 0.055(9) Uiso 1 1 d . . . H23 H 0.442(3) -0.260(3) -0.0270(9) 0.045(8) Uiso 1 1 d . . . H25 H 0.144(3) -0.470(3) -0.1571(10) 0.053(9) Uiso 1 1 d . . . H29 H 1.131(4) 0.205(3) 0.1862(10) 0.064(10) Uiso 1 1 d . . . H26 H 0.330(3) -0.340(3) -0.1240(10) 0.054(9) Uiso 1 1 d . . . H20 H 0.695(3) -0.337(3) 0.0890(9) 0.042(8) Uiso 1 1 d . . . H21 H 0.765(3) -0.063(3) -0.0077(10) 0.052(9) Uiso 1 1 d . . . H19 H 0.639(4) -0.148(3) -0.1017(11) 0.064(11) Uiso 1 1 d . . . H30 H 0.752(3) 0.268(3) 0.3280(10) 0.054(9) Uiso 1 1 d . . . H33 H 0.644(3) 0.378(3) 0.2074(9) 0.041(8) Uiso 1 1 d . . . H31 H 0.834(3) 0.142(3) 0.3128(10) 0.054(9) Uiso 1 1 d . . . H34 H 0.789(3) 0.425(3) 0.2426(9) 0.049(8) Uiso 1 1 d . . . H35 H 0.633(3) 0.413(3) 0.2634(11) 0.068(10) Uiso 1 1 d . . . H32 H 0.895(3) 0.282(3) 0.3061(10) 0.055(10) Uiso 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 O1 0.0305(11) 0.0386(13) 0.0328(10) -0.0024(8) 0.0084(8) -0.0023(10) C1 0.0288(16) 0.0279(18) 0.0382(15) 0.0037(13) 0.0068(12) -0.0038(14) C2 0.0331(17) 0.0314(18) 0.0338(15) 0.0023(13) 0.0059(12) 0.0002(14) C3 0.0319(16) 0.0329(18) 0.0282(14) 0.0024(12) 0.0073(11) 0.0029(14) C4 0.0375(18) 0.0291(18) 0.0357(15) 0.0038(13) 0.0086(12) -0.0022(14) C5 0.0338(18) 0.0317(19) 0.0437(17) 0.0052(14) 0.0002(13) -0.0029(15) C6 0.0302(17) 0.0328(19) 0.0414(16) 0.0058(13) 0.0029(12) 0.0017(14) C7 0.0290(17) 0.0320(18) 0.0419(16) 0.0015(13) 0.0043(12) 0.0016(14) C8 0.0357(18) 0.036(2) 0.0394(17) 0.0016(14) 0.0088(13) 0.0010(15) C9 0.0324(17) 0.0287(18) 0.0346(15) 0.0044(12) 0.0016(12) 0.0033(14) C10 0.0360(18) 0.041(2) 0.0400(18) 0.0037(15) 0.0071(13) 0.0004(15) C11 0.0322(17) 0.0348(19) 0.0412(17) 0.0052(14) 0.0051(13) -0.0020(15) C12 0.0306(17) 0.039(2) 0.0406(17) -0.0005(14) 0.0036(13) -0.0008(15) C13 0.0374(19) 0.034(2) 0.0481(18) -0.0006(15) 0.0040(14) -0.0033(15) C14 0.0376(18) 0.037(2) 0.0379(17) 0.0036(15) 0.0109(13) 0.0031(15) C15 0.0348(17) 0.0293(19) 0.0376(16) 0.0006(13) 0.0090(12) 0.0020(14) C16 0.0332(17) 0.0314(19) 0.0405(16) 0.0016(13) -0.0006(12) 0.0014(14) C17 0.0328(17) 0.038(2) 0.0411(17) 0.0023(15) 0.0093(13) 0.0024(15) C18 0.0252(16) 0.0344(19) 0.0386(16) 0.0003(13) 0.0073(11) 0.0008(14) C19 0.0339(18) 0.041(2) 0.0445(18) -0.0053(15) 0.0043(13) 0.0039(15) C20 0.0362(18) 0.036(2) 0.0368(16) -0.0016(13) 0.0095(12) 0.0061(15) C21 0.0353(18) 0.038(2) 0.0503(19) -0.0026(16) 0.0025(13) 0.0038(16) C22 0.0368(17) 0.0316(19) 0.0424(17) 0.0040(14) 0.0020(13) -0.0007(15) C23 0.0352(17) 0.0347(19) 0.0376(16) 0.0047(13) 0.0024(12) 0.0026(14) C24 0.0333(17) 0.0361(19) 0.0312(14) 0.0018(13) 0.0025(12) -0.0009(14) C25 0.0283(16) 0.0281(18) 0.0409(16) 0.0005(13) 0.0071(12) 0.0017(13) C26 0.0322(18) 0.036(2) 0.0415(18) 0.0006(14) 0.0043(13) 0.0011(15) C27 0.0309(17) 0.0346(19) 0.0389(16) 0.0004(13) 0.0034(12) 0.0040(14) C28 0.0338(17) 0.041(2) 0.0367(16) 0.0051(14) 0.0098(12) 0.0000(15) C29 0.0371(19) 0.048(2) 0.0415(18) 0.0003(15) 0.0082(14) -0.0035(17) C30 0.0384(18) 0.034(2) 0.0414(17) 0.0037(14) 0.0106(13) -0.0005(15) C31 0.056(2) 0.030(2) 0.0375(17) 0.0026(14) 0.0104(15) -0.0073(17) C32 0.0366(17) 0.0309(18) 0.0331(15) -0.0016(12) 0.0032(12) -0.0007(14) C33 0.037(2) 0.040(2) 0.0438(18) 0.0066(15) 0.0064(14) -0.0027(17) C34 0.041(2) 0.038(2) 0.0481(18) 0.0021(15) 0.0150(15) 0.0006(16) C35 0.0334(17) 0.039(2) 0.0393(17) 0.0010(14) 0.0080(12) -0.0008(15) C36 0.046(2) 0.050(2) 0.0356(17) -0.0091(15) 0.0108(14) -0.0015(17) C37 0.0381(19) 0.036(2) 0.0402(17) 0.0029(14) 0.0042(13) 0.0045(15) C38 0.0322(19) 0.044(2) 0.060(2) -0.0012(16) 0.0118(15) -0.0037(17) C39 0.043(2) 0.037(2) 0.0411(17) 0.0066(14) 0.0090(14) 0.0055(16) C40 0.053(2) 0.040(2) 0.0360(17) 0.0028(14) 0.0065(14) 0.0065(17) C41 0.0352(19) 0.047(2) 0.0395(17) 0.0005(15) 0.0037(13) 0.0039(16) C42 0.043(2) 0.061(3) 0.0428(18) -0.0022(16) 0.0163(15) -0.0035(18) C43 0.043(2) 0.043(2) 0.0428(18) -0.0002(15) -0.0027(15) 0.0016(17) C44 0.042(2) 0.0277(19) 0.0461(19) -0.0017(14) 0.0037(15) 0.0009(16) C45 0.045(2) 0.050(2) 0.0344(17) 0.0010(16) -0.0029(14) -0.0026(19) _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 C3 1.380(3) . ? O1 C1 1.389(3) . ? C1 C9 1.382(4) . ? C1 C4 1.396(4) . ? C2 C29 1.396(4) . ? C2 C3 1.402(4) . ? C2 C11 1.431(4) . ? C3 C24 1.387(4) . ? C4 C34 1.398(4) . ? C4 C14 1.438(4) . ? C5 C6 1.391(4) . ? C5 C16 1.399(4) . ? C6 C7 1.401(4) . ? C6 C33 1.504(4) . ? C7 C12 1.388(4) . ? C7 C27 1.470(4) . ? C8 C28 1.390(4) . ? C8 C20 1.394(4) . ? C9 C13 1.398(4) . ? C9 C32 1.525(4) . ? C10 C19 1.384(4) . ? C10 C35 1.397(4) . ? C11 C22 1.195(4) . ? C12 C37 1.386(4) . ? C13 C38 1.382(4) . ? C14 C17 1.197(4) . ? C15 C30 1.384(4) . ? C15 C25 1.402(4) . ? C15 C31 1.514(4) . ? C16 C37 1.410(4) . ? C16 C22 1.439(4) . ? C17 C20 1.439(4) . ? C18 C26 1.393(4) . ? C18 C35 1.403(4) . ? C18 C25 1.467(4) . ? C19 C21 1.396(4) . ? C20 C30 1.408(4) . ? C21 C26 1.387(4) . ? C23 C39 1.385(4) . ? C23 C27 1.401(4) . ? C23 C33 1.501(4) . ? C24 C36 1.395(4) . ? C24 C32 1.521(4) . ? C25 C28 1.393(4) . ? C27 C41 1.393(4) . ? C29 C42 1.384(4) . ? C31 C35 1.501(4) . ? C32 C44 1.540(4) . ? C32 C45 1.542(4) . ? C34 C38 1.380(5) . ? C36 C42 1.378(4) . ? C39 C40 1.389(4) . ? C40 C43 1.390(4) . ? C41 C43 1.386(4) . ? 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 C3 O1 C1 117.9(2) . . ? C9 C1 O1 123.2(2) . . ? C9 C1 C4 122.3(3) . . ? O1 C1 C4 114.5(2) . . ? C29 C2 C3 118.1(3) . . ? C29 C2 C11 120.2(3) . . ? C3 C2 C11 121.6(2) . . ? O1 C3 C24 122.9(2) . . ? O1 C3 C2 114.5(2) . . ? C24 C3 C2 122.7(2) . . ? C34 C4 C1 118.1(3) . . ? C34 C4 C14 118.9(3) . . ? C1 C4 C14 123.0(3) . . ? C6 C5 C16 119.2(3) . . ? C5 C6 C7 120.6(3) . . ? C5 C6 C33 129.5(3) . . ? C7 C6 C33 109.8(2) . . ? C12 C7 C6 120.7(3) . . ? C12 C7 C27 130.7(3) . . ? C6 C7 C27 108.5(2) . . ? C28 C8 C20 121.3(3) . . ? C1 C9 C13 117.8(3) . . ? C1 C9 C32 121.6(2) . . ? C13 C9 C32 120.5(3) . . ? C19 C10 C35 119.1(3) . . ? C22 C11 C2 173.6(3) . . ? C7 C12 C37 118.7(3) . . ? C38 C13 C9 121.1(3) . . ? C17 C14 C4 172.0(3) . . ? C30 C15 C25 120.7(3) . . ? C30 C15 C31 129.3(3) . . ? C25 C15 C31 109.9(2) . . ? C5 C16 C37 119.3(3) . . ? C5 C16 C22 119.7(3) . . ? C37 C16 C22 121.0(3) . . ? C14 C17 C20 177.3(3) . . ? C26 C18 C35 121.0(3) . . ? C26 C18 C25 130.6(3) . . ? C35 C18 C25 108.4(3) . . ? C10 C19 C21 120.9(3) . . ? C8 C20 C30 119.8(3) . . ? C8 C20 C17 121.4(3) . . ? C30 C20 C17 118.8(3) . . ? C26 C21 C19 120.6(3) . . ? C11 C22 C16 176.9(3) . . ? C39 C23 C27 120.1(3) . . ? C39 C23 C33 129.8(3) . . ? C27 C23 C33 110.1(2) . . ? C3 C24 C36 117.0(3) . . ? C3 C24 C32 121.9(2) . . ? C36 C24 C32 121.0(3) . . ? C28 C25 C15 120.5(3) . . ? C28 C25 C18 130.9(3) . . ? C15 C25 C18 108.6(2) . . ? C21 C26 C18 118.7(3) . . ? C41 C27 C23 120.6(3) . . ? C41 C27 C7 131.1(3) . . ? C23 C27 C7 108.3(2) . . ? C8 C28 C25 118.6(3) . . ? C42 C29 C2 120.2(3) . . ? C15 C30 C20 119.0(3) . . ? C35 C31 C15 102.7(2) . . ? C24 C32 C9 109.8(2) . . ? C24 C32 C44 108.9(2) . . ? C9 C32 C44 109.2(2) . . ? C24 C32 C45 109.9(2) . . ? C9 C32 C45 109.7(2) . . ? C44 C32 C45 109.4(3) . . ? C23 C33 C6 103.2(2) . . ? C38 C34 C4 120.6(3) . . ? C10 C35 C18 119.7(3) . . ? C10 C35 C31 129.9(3) . . ? C18 C35 C31 110.4(2) . . ? C42 C36 C24 121.8(3) . . ? C12 C37 C16 121.4(3) . . ? C34 C38 C13 120.0(3) . . ? C23 C39 C40 119.4(3) . . ? C43 C40 C39 120.4(3) . . ? C43 C41 C27 118.7(3) . . ? C36 C42 C29 120.2(3) . . ? C41 C43 C40 120.9(3) . . ? 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 C3 O1 C1 C9 -12.3(4) . . . . ? C3 O1 C1 C4 167.8(2) . . . . ? C1 O1 C3 C24 10.8(4) . . . . ? C1 O1 C3 C2 -169.3(2) . . . . ? C29 C2 C3 O1 178.2(2) . . . . ? C11 C2 C3 O1 -4.3(4) . . . . ? C29 C2 C3 C24 -1.9(4) . . . . ? C11 C2 C3 C24 175.6(3) . . . . ? C9 C1 C4 C34 -1.4(4) . . . . ? O1 C1 C4 C34 178.5(2) . . . . ? C9 C1 C4 C14 177.0(3) . . . . ? O1 C1 C4 C14 -3.1(4) . . . . ? C16 C5 C6 C7 -0.3(4) . . . . ? C16 C5 C6 C33 -177.6(3) . . . . ? C5 C6 C7 C12 1.1(4) . . . . ? C33 C6 C7 C12 178.9(3) . . . . ? C5 C6 C7 C27 -175.2(3) . . . . ? C33 C6 C7 C27 2.6(3) . . . . ? O1 C1 C9 C13 -177.9(2) . . . . ? C4 C1 C9 C13 2.0(4) . . . . ? O1 C1 C9 C32 -0.8(4) . . . . ? C4 C1 C9 C32 179.1(3) . . . . ? C6 C7 C12 C37 -0.7(4) . . . . ? C27 C7 C12 C37 174.7(3) . . . . ? C1 C9 C13 C38 -0.9(4) . . . . ? C32 C9 C13 C38 -178.0(3) . . . . ? C6 C5 C16 C37 -1.0(4) . . . . ? C6 C5 C16 C22 178.3(3) . . . . ? C35 C10 C19 C21 -0.9(4) . . . . ? C28 C8 C20 C30 0.8(4) . . . . ? C28 C8 C20 C17 -177.3(3) . . . . ? C10 C19 C21 C26 1.4(5) . . . . ? O1 C3 C24 C36 -179.7(3) . . . . ? C2 C3 C24 C36 0.4(4) . . . . ? O1 C3 C24 C32 3.6(4) . . . . ? C2 C3 C24 C32 -176.3(3) . . . . ? C30 C15 C25 C28 -0.5(4) . . . . ? C31 C15 C25 C28 -178.6(3) . . . . ? C30 C15 C25 C18 178.0(2) . . . . ? C31 C15 C25 C18 -0.1(3) . . . . ? C26 C18 C25 C28 -1.5(5) . . . . ? C35 C18 C25 C28 177.1(3) . . . . ? C26 C18 C25 C15 -179.8(3) . . . . ? C35 C18 C25 C15 -1.2(3) . . . . ? C19 C21 C26 C18 -0.7(4) . . . . ? C35 C18 C26 C21 -0.6(4) . . . . ? C25 C18 C26 C21 177.8(3) . . . . ? C39 C23 C27 C41 -1.5(4) . . . . ? C33 C23 C27 C41 -179.4(3) . . . . ? C39 C23 C27 C7 177.0(3) . . . . ? C33 C23 C27 C7 -0.8(3) . . . . ? C12 C7 C27 C41 1.4(5) . . . . ? C6 C7 C27 C41 177.2(3) . . . . ? C12 C7 C27 C23 -176.9(3) . . . . ? C6 C7 C27 C23 -1.1(3) . . . . ? C20 C8 C28 C25 -2.1(4) . . . . ? C15 C25 C28 C8 1.9(4) . . . . ? C18 C25 C28 C8 -176.2(3) . . . . ? C3 C2 C29 C42 2.1(4) . . . . ? C11 C2 C29 C42 -175.4(3) . . . . ? C25 C15 C30 C20 -0.8(4) . . . . ? C31 C15 C30 C20 176.9(3) . . . . ? C8 C20 C30 C15 0.6(4) . . . . ? C17 C20 C30 C15 178.9(3) . . . . ? C30 C15 C31 C35 -176.6(3) . . . . ? C25 C15 C31 C35 1.3(3) . . . . ? C3 C24 C32 C9 -14.9(4) . . . . ? C36 C24 C32 C9 168.5(3) . . . . ? C3 C24 C32 C44 104.6(3) . . . . ? C36 C24 C32 C44 -72.0(3) . . . . ? C3 C24 C32 C45 -135.6(3) . . . . ? C36 C24 C32 C45 47.8(4) . . . . ? C1 C9 C32 C24 13.6(4) . . . . ? C13 C9 C32 C24 -169.5(2) . . . . ? C1 C9 C32 C44 -105.8(3) . . . . ? C13 C9 C32 C44 71.2(3) . . . . ? C1 C9 C32 C45 134.4(3) . . . . ? C13 C9 C32 C45 -48.7(4) . . . . ? C39 C23 C33 C6 -175.3(3) . . . . ? C27 C23 C33 C6 2.3(3) . . . . ? C5 C6 C33 C23 174.6(3) . . . . ? C7 C6 C33 C23 -3.0(3) . . . . ? C1 C4 C34 C38 -0.3(4) . . . . ? C14 C4 C34 C38 -178.8(3) . . . . ? C19 C10 C35 C18 -0.4(4) . . . . ? C19 C10 C35 C31 -180.0(3) . . . . ? C26 C18 C35 C10 1.2(4) . . . . ? C25 C18 C35 C10 -177.6(2) . . . . ? C26 C18 C35 C31 -179.2(3) . . . . ? C25 C18 C35 C31 2.1(3) . . . . ? C15 C31 C35 C10 177.5(3) . . . . ? C15 C31 C35 C18 -2.0(3) . . . . ? C3 C24 C36 C42 0.9(5) . . . . ? C32 C24 C36 C42 177.6(3) . . . . ? C7 C12 C37 C16 -0.6(4) . . . . ? C5 C16 C37 C12 1.4(4) . . . . ? C22 C16 C37 C12 -177.8(3) . . . . ? C4 C34 C38 C13 1.3(5) . . . . ? C9 C13 C38 C34 -0.7(5) . . . . ? C27 C23 C39 C40 1.4(4) . . . . ? C33 C23 C39 C40 178.8(3) . . . . ? C23 C39 C40 C43 -0.1(5) . . . . ? C23 C27 C41 C43 0.3(5) . . . . ? C7 C27 C41 C43 -177.9(3) . . . . ? C24 C36 C42 C29 -0.7(5) . . . . ? C2 C29 C42 C36 -0.9(5) . . . . ? C27 C41 C43 C40 1.0(5) . . . . ? C39 C40 C43 C41 -1.1(5) . . . . ? _diffrn_measured_fraction_theta_max 0.998 _diffrn_reflns_theta_full 25.00 _diffrn_measured_fraction_theta_full 0.998 _refine_diff_density_max 0.291 _refine_diff_density_min -0.290 _refine_diff_density_rms 0.068

Data 1 Audit Creation Method SHELXL-97 Chemical Name Systematic ; ? ; Chemical Name Common

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