data_gr33 _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C33 H27 As S3' _chemical_formula_weight 594.65 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' 'S' 'S' 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'As' 'As' 0.0499 2.0058 '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 21.835(4) _cell_length_b 5.9187(12) _cell_length_c 23.211(5) _cell_angle_alpha 90.00 _cell_angle_beta 115.401(3) _cell_angle_gamma 90.00 _cell_volume 2709.7(9) _cell_formula_units_Z 4 _cell_measurement_temperature 173(2) _cell_measurement_reflns_used 3150 _cell_measurement_theta_min 2.64 _cell_measurement_theta_max 22.52 _exptl_crystal_description plate _exptl_crystal_colour colorless _exptl_crystal_size_max 0.40 _exptl_crystal_size_mid 0.20 _exptl_crystal_size_min 0.02 _exptl_crystal_density_meas 0 _exptl_crystal_density_diffrn 1.458 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1224 _exptl_absorpt_coefficient_mu 1.508 _exptl_absorpt_correction_type 'multi-scan' _exptl_absorpt_correction_T_min 0.5838 _exptl_absorpt_correction_T_max 0.9705 _exptl_absorpt_process_details SADABS _exptl_special_details ; ? ; _diffrn_ambient_temperature 173(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 27382 _diffrn_reflns_av_R_equivalents 0.0868 _diffrn_reflns_av_sigmaI/netI 0.0702 _diffrn_reflns_limit_h_min -27 _diffrn_reflns_limit_h_max 27 _diffrn_reflns_limit_k_min -7 _diffrn_reflns_limit_k_max 7 _diffrn_reflns_limit_l_min -29 _diffrn_reflns_limit_l_max 29 _diffrn_reflns_theta_min 1.07 _diffrn_reflns_theta_max 27.00 _reflns_number_total 5904 _reflns_number_gt 4115 _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^)+(0.0661P)^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 none _refine_ls_extinction_coef ? _refine_ls_number_reflns 5904 _refine_ls_number_parameters 442 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0942 _refine_ls_R_factor_gt 0.0544 _refine_ls_wR_factor_ref 0.1365 _refine_ls_wR_factor_gt 0.1130 _refine_ls_goodness_of_fit_ref 1.049 _refine_ls_restrained_S_all 1.049 _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 As1 As 0.07735(2) 0.08734(7) 0.61963(2) 0.02928(14) Uani 1 1 d . . . S1 S 0.18401(6) 0.0406(2) 0.69241(5) 0.0371(3) Uani 1 1 d . . . S2 S 0.07379(6) 0.46528(19) 0.62412(6) 0.0355(3) Uani 1 1 d . . . S3 S 0.10023(6) 0.0303(2) 0.53515(5) 0.0352(3) Uani 1 1 d . . . C1 C 0.1804(3) 0.1629(10) 0.7632(2) 0.0388(11) Uani 1 1 d . . . C2 C 0.1284(2) 0.0627(7) 0.78257(19) 0.0313(10) Uani 1 1 d . . . C3 C 0.1387(2) -0.1537(8) 0.8109(2) 0.0330(11) Uani 1 1 d . . . C4 C 0.0957(2) -0.2359(8) 0.8342(2) 0.0315(10) Uani 1 1 d . . . C5 C 0.0383(2) -0.1101(7) 0.83003(18) 0.0264(9) Uani 1 1 d . . . C6 C -0.0063(2) -0.1849(8) 0.8552(2) 0.0352(11) Uani 1 1 d . . . C7 C -0.0613(3) -0.0590(9) 0.8487(2) 0.0413(12) Uani 1 1 d . . . C8 C -0.0739(2) 0.1510(8) 0.8173(2) 0.0382(11) Uani 1 1 d . . . C9 C -0.0310(2) 0.2296(8) 0.7936(2) 0.0323(10) Uani 1 1 d . . . C10 C 0.0270(2) 0.1036(7) 0.79949(18) 0.0261(9) Uani 1 1 d . . . C11 C 0.0728(2) 0.1846(7) 0.77602(19) 0.0273(9) Uani 1 1 d . . . C12 C -0.0181(2) 0.4964(9) 0.5744(2) 0.0363(11) Uani 1 1 d . . . C13 C -0.0608(2) 0.5193(7) 0.61040(19) 0.0278(9) Uani 1 1 d . . . C14 C -0.0538(2) 0.7129(8) 0.6487(2) 0.0313(10) Uani 1 1 d . . . C15 C -0.0948(2) 0.7494(7) 0.6779(2) 0.0301(10) Uani 1 1 d . . . C16 C -0.1462(2) 0.5918(7) 0.67178(18) 0.0252(9) Uani 1 1 d . . . C17 C -0.1901(2) 0.6259(8) 0.7012(2) 0.0322(10) Uani 1 1 d . . . C18 C -0.2389(2) 0.4685(9) 0.6949(2) 0.0389(12) Uani 1 1 d . . . C19 C -0.2454(2) 0.2720(9) 0.6589(2) 0.0429(12) Uani 1 1 d . . . C20 C -0.2038(2) 0.2355(8) 0.6305(2) 0.0362(11) Uani 1 1 d . . . C21 C -0.1527(2) 0.3935(7) 0.63544(19) 0.0270(9) Uani 1 1 d . . . C22 C -0.1091(2) 0.3646(7) 0.6050(2) 0.0300(10) Uani 1 1 d . . . C23 C 0.1712(2) 0.2198(8) 0.5465(2) 0.0322(10) Uani 1 1 d . . . C24 C 0.2271(2) 0.1009(7) 0.53740(18) 0.0276(9) Uani 1 1 d . . . C25 C 0.2520(2) -0.1140(7) 0.5665(2) 0.0312(10) Uani 1 1 d . . . C26 C 0.3045(2) -0.2172(8) 0.5607(2) 0.0300(10) Uani 1 1 d . . . C27 C 0.3367(2) -0.1161(7) 0.52527(18) 0.0280(9) Uani 1 1 d . . . C28 C 0.3920(2) -0.2187(9) 0.5186(2) 0.0385(11) Uani 1 1 d . . . C29 C 0.4205(3) -0.1191(10) 0.4832(2) 0.0428(12) Uani 1 1 d . . . C30 C 0.3968(3) 0.0918(10) 0.4536(2) 0.0438(12) Uani 1 1 d . . . C31 C 0.3436(3) 0.1961(9) 0.4593(2) 0.0376(11) Uani 1 1 d . . . C32 C 0.3123(2) 0.0970(7) 0.49571(18) 0.0275(9) Uani 1 1 d . . . C33 C 0.2569(2) 0.1975(8) 0.5023(2) 0.0287(10) Uani 1 1 d . . . H1A H 0.225(2) 0.136(7) 0.792(2) 0.032(12) Uiso 1 1 d . . . H1B H 0.172(2) 0.318(9) 0.760(2) 0.044(14) Uiso 1 1 d . . . H3 H 0.174(2) -0.225(8) 0.812(2) 0.045(15) Uiso 1 1 d . . . H4 H 0.102(2) -0.357(7) 0.8556(19) 0.023(11) Uiso 1 1 d . . . H6 H 0.001(2) -0.318(9) 0.876(2) 0.046(14) Uiso 1 1 d . . . H7 H -0.089(2) -0.119(7) 0.8654(19) 0.025(11) Uiso 1 1 d . . . H8 H -0.113(2) 0.238(8) 0.815(2) 0.046(14) Uiso 1 1 d . . . H9 H -0.038(2) 0.364(8) 0.774(2) 0.041(14) Uiso 1 1 d . . . H11 H 0.065(2) 0.332(7) 0.7558(19) 0.026(11) Uiso 1 1 d . . . H12A H -0.020(2) 0.636(8) 0.551(2) 0.036(13) Uiso 1 1 d . . . H12B H -0.032(2) 0.370(8) 0.547(2) 0.038(13) Uiso 1 1 d . . . H14 H -0.022(2) 0.813(7) 0.6545(19) 0.025(11) Uiso 1 1 d . . . H15 H -0.089(2) 0.883(8) 0.703(2) 0.036(12) Uiso 1 1 d . . . H17 H -0.187(2) 0.754(8) 0.723(2) 0.039(14) Uiso 1 1 d . . . H18 H -0.269(3) 0.493(8) 0.717(2) 0.051(15) Uiso 1 1 d . . . H19 H -0.279(3) 0.156(10) 0.653(3) 0.069(17) Uiso 1 1 d . . . H20 H -0.204(2) 0.113(8) 0.610(2) 0.031(12) Uiso 1 1 d . . . H22 H -0.114(2) 0.236(7) 0.580(2) 0.030(12) Uiso 1 1 d . . . H23A H 0.151(2) 0.355(9) 0.519(2) 0.050(14) Uiso 1 1 d . . . H23B H 0.189(2) 0.283(7) 0.589(2) 0.036(13) Uiso 1 1 d . . . H25 H 0.229(2) -0.177(7) 0.586(2) 0.033(12) Uiso 1 1 d . . . H26 H 0.321(2) -0.355(8) 0.580(2) 0.043(14) Uiso 1 1 d . . . H28 H 0.408(2) -0.359(8) 0.537(2) 0.037(13) Uiso 1 1 d . . . H29 H 0.454(2) -0.187(8) 0.478(2) 0.035(13) Uiso 1 1 d . . . H30 H 0.417(3) 0.152(9) 0.429(2) 0.057(16) Uiso 1 1 d . . . H31 H 0.329(2) 0.329(8) 0.442(2) 0.040(14) Uiso 1 1 d . . . H33 H 0.239(2) 0.324(7) 0.4830(19) 0.024(11) 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 As1 0.0232(2) 0.0326(3) 0.0320(3) 0.0004(2) 0.01174(19) -0.00189(19) S1 0.0274(6) 0.0518(8) 0.0297(6) 0.0014(5) 0.0101(5) 0.0071(5) S2 0.0326(6) 0.0338(6) 0.0438(7) -0.0011(5) 0.0198(5) 0.0002(5) S3 0.0335(6) 0.0401(7) 0.0295(6) -0.0073(5) 0.0111(5) -0.0074(5) C1 0.031(3) 0.048(3) 0.031(3) -0.009(2) 0.008(2) -0.005(2) C2 0.030(2) 0.038(3) 0.024(2) -0.0072(19) 0.0093(19) -0.006(2) C3 0.028(2) 0.039(3) 0.025(2) -0.009(2) 0.005(2) 0.005(2) C4 0.041(3) 0.023(2) 0.024(2) 0.0002(19) 0.008(2) 0.004(2) C5 0.031(2) 0.024(2) 0.019(2) -0.0023(17) 0.0051(18) -0.0008(18) C6 0.044(3) 0.033(3) 0.026(2) 0.003(2) 0.013(2) -0.005(2) C7 0.039(3) 0.053(3) 0.036(3) -0.004(2) 0.020(2) -0.010(2) C8 0.035(3) 0.043(3) 0.034(3) -0.008(2) 0.012(2) 0.005(2) C9 0.035(3) 0.029(2) 0.024(2) -0.0011(19) 0.005(2) 0.004(2) C10 0.030(2) 0.026(2) 0.0162(19) -0.0021(17) 0.0039(17) 0.0028(18) C11 0.032(2) 0.026(2) 0.019(2) 0.0013(18) 0.0066(18) -0.0014(19) C12 0.040(3) 0.040(3) 0.031(3) 0.001(2) 0.017(2) 0.009(2) C13 0.027(2) 0.031(2) 0.022(2) 0.0036(18) 0.0075(18) 0.0076(18) C14 0.029(2) 0.029(2) 0.036(3) -0.003(2) 0.013(2) -0.005(2) C15 0.032(2) 0.024(2) 0.033(2) -0.0062(19) 0.013(2) -0.0024(18) C16 0.023(2) 0.026(2) 0.024(2) 0.0017(18) 0.0081(17) 0.0043(17) C17 0.029(2) 0.033(3) 0.031(2) -0.003(2) 0.010(2) 0.002(2) C18 0.028(3) 0.050(3) 0.039(3) 0.006(2) 0.016(2) 0.002(2) C19 0.028(3) 0.042(3) 0.049(3) 0.008(2) 0.008(2) -0.008(2) C20 0.033(3) 0.026(3) 0.036(3) -0.004(2) 0.003(2) -0.006(2) C21 0.023(2) 0.029(2) 0.021(2) 0.0036(18) 0.0025(17) 0.0016(18) C22 0.029(2) 0.026(2) 0.027(2) -0.0047(19) 0.0043(19) 0.0028(18) C23 0.033(2) 0.033(3) 0.031(3) -0.003(2) 0.014(2) 0.001(2) C24 0.028(2) 0.032(2) 0.019(2) -0.0028(18) 0.0066(18) -0.0050(19) C25 0.038(3) 0.031(2) 0.026(2) 0.0043(19) 0.015(2) -0.001(2) C26 0.034(2) 0.027(2) 0.019(2) 0.0012(18) 0.0020(19) -0.0018(19) C27 0.028(2) 0.030(2) 0.020(2) -0.0049(18) 0.0045(18) -0.0039(18) C28 0.032(3) 0.041(3) 0.031(3) -0.005(2) 0.004(2) 0.002(2) C29 0.034(3) 0.058(4) 0.037(3) -0.012(3) 0.016(2) -0.001(2) C30 0.043(3) 0.062(3) 0.031(3) -0.006(3) 0.020(2) -0.010(3) C31 0.041(3) 0.040(3) 0.030(3) 0.003(2) 0.014(2) -0.009(2) C32 0.030(2) 0.031(2) 0.018(2) -0.0009(18) 0.0063(17) -0.0054(19) C33 0.031(2) 0.027(2) 0.021(2) 0.0028(19) 0.0054(19) 0.0018(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 As1 S1 2.2313(13) . ? As1 S2 2.2422(13) . ? As1 S3 2.2470(13) . ? S1 C1 1.829(5) . ? S2 C12 1.846(5) . ? S3 C23 1.838(5) . ? C1 C2 1.509(6) . ? C1 H1A 0.93(4) . ? C1 H1B 0.94(5) . ? C2 C11 1.365(6) . ? C2 C3 1.413(6) . ? C3 C4 1.360(7) . ? C3 H3 0.88(5) . ? C4 C5 1.424(6) . ? C4 H4 0.85(4) . ? C5 C6 1.405(6) . ? C5 C10 1.418(5) . ? C6 C7 1.366(7) . ? C6 H6 0.91(5) . ? C7 C8 1.407(7) . ? C7 H7 0.93(4) . ? C8 C9 1.356(7) . ? C8 H8 0.97(5) . ? C9 C10 1.425(6) . ? C9 H9 0.90(5) . ? C10 C11 1.412(6) . ? C11 H11 0.97(4) . ? C12 C13 1.503(6) . ? C12 H12A 0.98(5) . ? C12 H12B 0.95(5) . ? C13 C22 1.362(6) . ? C13 C14 1.417(6) . ? C14 C15 1.352(6) . ? C14 H14 0.87(4) . ? C15 C16 1.419(6) . ? C15 H15 0.96(4) . ? C16 C17 1.411(6) . ? C16 C21 1.416(6) . ? C17 C18 1.376(6) . ? C17 H17 0.90(5) . ? C18 C19 1.403(7) . ? C18 H18 1.01(5) . ? C19 C20 1.350(7) . ? C19 H19 0.98(6) . ? C20 C21 1.422(6) . ? C20 H20 0.87(4) . ? C21 C22 1.417(6) . ? C22 H22 0.94(4) . ? C23 C24 1.501(6) . ? C23 H23A 1.00(5) . ? C23 H23B 0.98(5) . ? C24 C33 1.366(6) . ? C24 C25 1.433(6) . ? C25 C26 1.356(6) . ? C25 H25 0.90(4) . ? C26 C27 1.423(6) . ? C26 H26 0.93(5) . ? C27 C28 1.418(6) . ? C27 C32 1.426(6) . ? C28 C29 1.359(7) . ? C28 H28 0.93(5) . ? C29 C30 1.412(8) . ? C29 H29 0.90(4) . ? C30 C31 1.369(7) . ? C30 H30 0.94(5) . ? C31 C32 1.423(6) . ? C31 H31 0.88(5) . ? C32 C33 1.414(6) . ? C33 H33 0.87(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 S1 As1 S2 97.72(5) . . ? S1 As1 S3 95.25(5) . . ? S2 As1 S3 102.46(5) . . ? C1 S1 As1 101.42(17) . . ? C12 S2 As1 96.92(18) . . ? C23 S3 As1 105.79(15) . . ? C2 C1 S1 116.1(3) . . ? C2 C1 H1A 114(3) . . ? S1 C1 H1A 98(3) . . ? C2 C1 H1B 105(3) . . ? S1 C1 H1B 114(3) . . ? H1A C1 H1B 110(4) . . ? C11 C2 C3 119.1(4) . . ? C11 C2 C1 120.4(4) . . ? C3 C2 C1 120.4(4) . . ? C4 C3 C2 120.7(4) . . ? C4 C3 H3 125(3) . . ? C2 C3 H3 114(3) . . ? C3 C4 C5 121.5(4) . . ? C3 C4 H4 125(3) . . ? C5 C4 H4 114(3) . . ? C6 C5 C10 119.0(4) . . ? C6 C5 C4 123.5(4) . . ? C10 C5 C4 117.5(4) . . ? C7 C6 C5 121.1(5) . . ? C7 C6 H6 118(3) . . ? C5 C6 H6 121(3) . . ? C6 C7 C8 120.4(5) . . ? C6 C7 H7 117(3) . . ? C8 C7 H7 123(3) . . ? C9 C8 C7 119.8(5) . . ? C9 C8 H8 122(3) . . ? C7 C8 H8 118(3) . . ? C8 C9 C10 121.4(4) . . ? C8 C9 H9 122(3) . . ? C10 C9 H9 117(3) . . ? C11 C10 C5 119.6(4) . . ? C11 C10 C9 122.2(4) . . ? C5 C10 C9 118.2(4) . . ? C2 C11 C10 121.4(4) . . ? C2 C11 H11 119(2) . . ? C10 C11 H11 119(2) . . ? C13 C12 S2 115.4(3) . . ? C13 C12 H12A 110(3) . . ? S2 C12 H12A 102(3) . . ? C13 C12 H12B 111(3) . . ? S2 C12 H12B 107(3) . . ? H12A C12 H12B 111(4) . . ? C22 C13 C14 118.2(4) . . ? C22 C13 C12 122.0(4) . . ? C14 C13 C12 119.7(4) . . ? C15 C14 C13 121.8(4) . . ? C15 C14 H14 117(3) . . ? C13 C14 H14 121(3) . . ? C14 C15 C16 120.7(4) . . ? C14 C15 H15 119(3) . . ? C16 C15 H15 120(3) . . ? C17 C16 C21 119.4(4) . . ? C17 C16 C15 122.0(4) . . ? C21 C16 C15 118.5(4) . . ? C18 C17 C16 120.5(4) . . ? C18 C17 H17 120(3) . . ? C16 C17 H17 119(3) . . ? C17 C18 C19 120.1(5) . . ? C17 C18 H18 120(3) . . ? C19 C18 H18 120(3) . . ? C20 C19 C18 120.4(5) . . ? C20 C19 H19 117(3) . . ? C18 C19 H19 122(3) . . ? C19 C20 C21 121.6(5) . . ? C19 C20 H20 124(3) . . ? C21 C20 H20 114(3) . . ? C16 C21 C22 118.6(4) . . ? C16 C21 C20 117.9(4) . . ? C22 C21 C20 123.5(4) . . ? C13 C22 C21 122.2(4) . . ? C13 C22 H22 119(3) . . ? C21 C22 H22 119(3) . . ? C24 C23 S3 112.4(3) . . ? C24 C23 H23A 117(3) . . ? S3 C23 H23A 106(3) . . ? C24 C23 H23B 109(3) . . ? S3 C23 H23B 109(3) . . ? H23A C23 H23B 103(4) . . ? C33 C24 C25 118.1(4) . . ? C33 C24 C23 120.8(4) . . ? C25 C24 C23 121.1(4) . . ? C26 C25 C24 121.2(4) . . ? C26 C25 H25 123(3) . . ? C24 C25 H25 115(3) . . ? C25 C26 C27 121.1(4) . . ? C25 C26 H26 120(3) . . ? C27 C26 H26 118(3) . . ? C28 C27 C26 122.5(4) . . ? C28 C27 C32 119.1(4) . . ? C26 C27 C32 118.3(4) . . ? C29 C28 C27 120.8(5) . . ? C29 C28 H28 119(3) . . ? C27 C28 H28 120(3) . . ? C28 C29 C30 120.7(5) . . ? C28 C29 H29 121(3) . . ? C30 C29 H29 119(3) . . ? C31 C30 C29 120.0(5) . . ? C31 C30 H30 122(3) . . ? C29 C30 H30 118(3) . . ? C30 C31 C32 121.0(5) . . ? C30 C31 H31 121(3) . . ? C32 C31 H31 118(3) . . ? C33 C32 C31 122.9(4) . . ? C33 C32 C27 118.7(4) . . ? C31 C32 C27 118.4(4) . . ? C24 C33 C32 122.5(4) . . ? C24 C33 H33 117(3) . . ? C32 C33 H33 121(3) . . ? _diffrn_measured_fraction_theta_max 0.995 _diffrn_reflns_theta_full 27.00 _diffrn_measured_fraction_theta_full 0.995 _refine_diff_density_max 0.426 _refine_diff_density_min -0.698 _refine_diff_density_rms 0.124