data_mw064 _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C30 H34 S2' _chemical_formula_weight 458.69 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' 'S' 'S' 0.1246 0.1234 '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/c' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y-1/2, z-1/2' _cell_length_a 7.9141(9) _cell_length_b 7.0287(9) _cell_length_c 22.219(3) _cell_angle_alpha 90.00 _cell_angle_beta 91.264(8) _cell_angle_gamma 90.00 _cell_volume 1235.6(3) _cell_formula_units_Z 2 _cell_measurement_temperature 173(2) _cell_measurement_reflns_used 4344 _cell_measurement_theta_min 2.57 _cell_measurement_theta_max 27.93 _exptl_crystal_description prism _exptl_crystal_colour yelloiw _exptl_crystal_size_max 0.50 _exptl_crystal_size_mid 0.35 _exptl_crystal_size_min 0.25 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.233 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 492 _exptl_absorpt_coefficient_mu 0.231 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.839 _exptl_absorpt_correction_T_max 0.944 _exptl_absorpt_process_details ? _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 'Bruker X8 APEX II' _diffrn_measurement_method 'area detector' _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 12302 _diffrn_reflns_av_R_equivalents 0.0290 _diffrn_reflns_av_sigmaI/netI 0.0261 _diffrn_reflns_limit_h_min -10 _diffrn_reflns_limit_h_max 10 _diffrn_reflns_limit_k_min -9 _diffrn_reflns_limit_k_max 9 _diffrn_reflns_limit_l_min -29 _diffrn_reflns_limit_l_max 25 _diffrn_reflns_theta_min 1.83 _diffrn_reflns_theta_max 28.00 _reflns_number_total 2963 _reflns_number_gt 2480 _reflns_threshold_expression >2sigma(I) _computing_data_collection ? _computing_cell_refinement ? _computing_data_reduction ? _computing_structure_solution ? _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^)+(0.0452P)^2^+0.4440P] 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 2963 _refine_ls_number_parameters 146 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0464 _refine_ls_R_factor_gt 0.0371 _refine_ls_wR_factor_ref 0.0964 _refine_ls_wR_factor_gt 0.0914 _refine_ls_goodness_of_fit_ref 1.061 _refine_ls_restrained_S_all 1.061 _refine_ls_shift/su_max 0.001 _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 C1 C 0.68064(18) 1.0330(2) 0.77170(6) 0.0244(3) Uani 1 1 d . . . C2 C 0.70958(18) 1.2042(2) 0.79740(6) 0.0244(3) Uani 1 1 d . . . H2 H 0.7558 1.3090 0.7764 0.029 Uiso 1 1 calc R . . C3 C 0.66427(17) 1.21304(19) 0.85906(6) 0.0220(3) Uani 1 1 d . . . C4 C 0.59996(17) 1.04246(19) 0.87916(6) 0.0208(3) Uani 1 1 d . . . C5 C 0.68193(19) 1.36749(19) 0.89994(6) 0.0257(3) Uani 1 1 d . . . H5 H 0.7263 1.4853 0.8865 0.031 Uiso 1 1 calc R . . C6 C 0.63613(19) 1.34782(19) 0.95772(6) 0.0255(3) Uani 1 1 d . . . H6 H 0.6502 1.4521 0.9846 0.031 Uiso 1 1 calc R . . C7 C 0.56693(17) 1.17359(19) 0.97946(6) 0.0212(3) Uani 1 1 d . . . C8 C 0.54827(17) 1.01469(19) 0.93966(6) 0.0206(3) Uani 1 1 d . . . C9 C 0.48246(18) 0.84582(19) 0.96118(6) 0.0221(3) Uani 1 1 d . . . H9 H 0.4708 0.7404 0.9347 0.026 Uiso 1 1 calc R . . C10 C 0.7152(2) 0.9707(2) 0.70879(6) 0.0290(3) Uani 1 1 d . . . H10A H 0.7977 1.0593 0.6911 0.035 Uiso 1 1 calc R . . H10B H 0.6092 0.9795 0.6845 0.035 Uiso 1 1 calc R . . C11 C 0.7833(2) 0.7702(2) 0.70437(6) 0.0288(3) Uani 1 1 d . . . H11A H 0.6956 0.6797 0.7176 0.035 Uiso 1 1 calc R . . H11B H 0.8823 0.7569 0.7321 0.035 Uiso 1 1 calc R . . C12 C 0.8353(2) 0.7183(2) 0.64121(7) 0.0285(3) Uani 1 1 d . . . H12A H 0.7399 0.7444 0.6128 0.034 Uiso 1 1 calc R . . H12B H 0.9312 0.7999 0.6296 0.034 Uiso 1 1 calc R . . C13 C 0.8864(2) 0.5114(2) 0.63568(7) 0.0299(3) Uani 1 1 d . . . H13A H 0.9768 0.4836 0.6659 0.036 Uiso 1 1 calc R . . H13B H 0.7881 0.4302 0.6449 0.036 Uiso 1 1 calc R . . C14 C 0.9484(2) 0.4604(2) 0.57390(7) 0.0332(4) Uani 1 1 d . . . H14A H 0.8597 0.4920 0.5434 0.040 Uiso 1 1 calc R . . H14B H 1.0495 0.5378 0.5652 0.040 Uiso 1 1 calc R . . C15 C 0.9927(3) 0.2520(3) 0.56874(9) 0.0515(5) Uani 1 1 d . . . H15A H 1.0798 0.2197 0.5991 0.077 Uiso 1 1 calc R . . H15B H 1.0355 0.2263 0.5285 0.077 Uiso 1 1 calc R . . H15C H 0.8916 0.1749 0.5753 0.077 Uiso 1 1 calc R . . S1 S 0.59466(5) 0.87498(5) 0.822547(15) 0.02482(11) Uani 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 C1 0.0263(7) 0.0257(7) 0.0214(7) 0.0018(5) 0.0028(5) 0.0015(6) C2 0.0264(7) 0.0238(7) 0.0232(7) 0.0030(5) 0.0033(5) -0.0009(6) C3 0.0223(7) 0.0211(7) 0.0227(6) 0.0007(5) 0.0005(5) 0.0004(5) C4 0.0223(7) 0.0201(6) 0.0200(6) -0.0010(5) 0.0006(5) 0.0012(5) C5 0.0293(8) 0.0192(6) 0.0286(7) 0.0005(5) 0.0019(6) -0.0034(6) C6 0.0316(8) 0.0184(6) 0.0264(7) -0.0029(5) 0.0001(6) -0.0027(6) C7 0.0223(7) 0.0187(6) 0.0226(6) -0.0011(5) -0.0002(5) 0.0011(5) C8 0.0208(7) 0.0200(6) 0.0209(6) -0.0008(5) -0.0007(5) 0.0020(5) C9 0.0264(7) 0.0189(6) 0.0209(6) -0.0028(5) -0.0002(5) 0.0004(5) C10 0.0373(9) 0.0289(8) 0.0212(7) -0.0004(6) 0.0051(6) 0.0018(6) C11 0.0322(8) 0.0304(8) 0.0241(7) -0.0025(6) 0.0038(6) 0.0027(6) C12 0.0298(8) 0.0309(8) 0.0250(7) -0.0033(6) 0.0062(6) 0.0004(6) C13 0.0301(8) 0.0321(8) 0.0276(7) -0.0039(6) 0.0015(6) 0.0028(6) C14 0.0285(8) 0.0376(9) 0.0337(8) -0.0101(7) 0.0032(6) 0.0030(7) C15 0.0553(12) 0.0465(11) 0.0524(11) -0.0165(9) -0.0039(9) 0.0193(9) S1 0.0338(2) 0.02088(18) 0.01994(17) -0.00229(12) 0.00353(13) -0.00189(14) _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 C1 C2 1.349(2) . ? C1 C10 1.4958(19) . ? C1 S1 1.7342(14) . ? C2 C3 1.4252(19) . ? C2 H2 0.9500 . ? C3 C4 1.3805(19) . ? C3 C5 1.4204(19) . ? C4 C8 1.4272(18) . ? C4 S1 1.7227(13) . ? C5 C6 1.349(2) . ? C5 H5 0.9500 . ? C6 C7 1.4299(19) . ? C6 H6 0.9500 . ? C7 C9 1.3904(18) 3_677 ? C7 C8 1.4302(18) . ? C8 C9 1.3855(18) . ? C9 C7 1.3904(18) 3_677 ? C9 H9 0.9500 . ? C10 C11 1.513(2) . ? C10 H10A 0.9900 . ? C10 H10B 0.9900 . ? C11 C12 1.5156(19) . ? C11 H11A 0.9900 . ? C11 H11B 0.9900 . ? C12 C13 1.515(2) . ? C12 H12A 0.9900 . ? C12 H12B 0.9900 . ? C13 C14 1.511(2) . ? C13 H13A 0.9900 . ? C13 H13B 0.9900 . ? C14 C15 1.511(2) . ? C14 H14A 0.9900 . ? C14 H14B 0.9900 . ? C15 H15A 0.9800 . ? C15 H15B 0.9800 . ? C15 H15C 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 C2 C1 C10 128.60(13) . . ? C2 C1 S1 111.16(10) . . ? C10 C1 S1 120.23(11) . . ? C1 C2 C3 113.68(12) . . ? C1 C2 H2 123.2 . . ? C3 C2 H2 123.2 . . ? C4 C3 C5 119.25(12) . . ? C4 C3 C2 112.06(12) . . ? C5 C3 C2 128.65(13) . . ? C3 C4 C8 122.61(12) . . ? C3 C4 S1 111.13(10) . . ? C8 C4 S1 126.26(10) . . ? C6 C5 C3 120.37(13) . . ? C6 C5 H5 119.8 . . ? C3 C5 H5 119.8 . . ? C5 C6 C7 121.50(13) . . ? C5 C6 H6 119.3 . . ? C7 C6 H6 119.3 . . ? C9 C7 C6 121.49(12) 3_677 . ? C9 C7 C8 118.85(12) 3_677 . ? C6 C7 C8 119.66(12) . . ? C9 C8 C4 124.05(12) . . ? C9 C8 C7 119.35(12) . . ? C4 C8 C7 116.60(12) . . ? C8 C9 C7 121.81(12) . 3_677 ? C8 C9 H9 119.1 . . ? C7 C9 H9 119.1 3_677 . ? C1 C10 C11 113.97(12) . . ? C1 C10 H10A 108.8 . . ? C11 C10 H10A 108.8 . . ? C1 C10 H10B 108.8 . . ? C11 C10 H10B 108.8 . . ? H10A C10 H10B 107.7 . . ? C10 C11 C12 112.84(12) . . ? C10 C11 H11A 109.0 . . ? C12 C11 H11A 109.0 . . ? C10 C11 H11B 109.0 . . ? C12 C11 H11B 109.0 . . ? H11A C11 H11B 107.8 . . ? C13 C12 C11 112.58(13) . . ? C13 C12 H12A 109.1 . . ? C11 C12 H12A 109.1 . . ? C13 C12 H12B 109.1 . . ? C11 C12 H12B 109.1 . . ? H12A C12 H12B 107.8 . . ? C14 C13 C12 113.21(13) . . ? C14 C13 H13A 108.9 . . ? C12 C13 H13A 108.9 . . ? C14 C13 H13B 108.9 . . ? C12 C13 H13B 108.9 . . ? H13A C13 H13B 107.7 . . ? C15 C14 C13 112.31(15) . . ? C15 C14 H14A 109.1 . . ? C13 C14 H14A 109.1 . . ? C15 C14 H14B 109.1 . . ? C13 C14 H14B 109.1 . . ? H14A C14 H14B 107.9 . . ? C14 C15 H15A 109.5 . . ? C14 C15 H15B 109.5 . . ? H15A C15 H15B 109.5 . . ? C14 C15 H15C 109.5 . . ? H15A C15 H15C 109.5 . . ? H15B C15 H15C 109.5 . . ? C4 S1 C1 91.97(7) . . ? 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 C10 C1 C2 C3 -178.73(14) . . . . ? S1 C1 C2 C3 0.36(17) . . . . ? C1 C2 C3 C4 -0.01(18) . . . . ? C1 C2 C3 C5 178.02(15) . . . . ? C5 C3 C4 C8 0.7(2) . . . . ? C2 C3 C4 C8 178.91(13) . . . . ? C5 C3 C4 S1 -178.59(11) . . . . ? C2 C3 C4 S1 -0.36(15) . . . . ? C4 C3 C5 C6 -0.1(2) . . . . ? C2 C3 C5 C6 -178.02(15) . . . . ? C3 C5 C6 C7 -0.8(2) . . . . ? C5 C6 C7 C9 -179.09(14) . . . 3_677 ? C5 C6 C7 C8 1.2(2) . . . . ? C3 C4 C8 C9 179.65(13) . . . . ? S1 C4 C8 C9 -1.2(2) . . . . ? C3 C4 C8 C7 -0.3(2) . . . . ? S1 C4 C8 C7 178.85(11) . . . . ? C9 C7 C8 C9 -0.3(2) 3_677 . . . ? C6 C7 C8 C9 179.45(12) . . . . ? C9 C7 C8 C4 179.66(13) 3_677 . . . ? C6 C7 C8 C4 -0.60(19) . . . . ? C4 C8 C9 C7 -179.64(13) . . . 3_677 ? C7 C8 C9 C7 0.3(2) . . . 3_677 ? C2 C1 C10 C11 140.04(16) . . . . ? S1 C1 C10 C11 -38.99(18) . . . . ? C1 C10 C11 C12 -173.68(13) . . . . ? C10 C11 C12 C13 -174.11(13) . . . . ? C11 C12 C13 C14 -176.56(13) . . . . ? C12 C13 C14 C15 -177.95(14) . . . . ? C3 C4 S1 C1 0.48(11) . . . . ? C8 C4 S1 C1 -178.76(13) . . . . ? C2 C1 S1 C4 -0.48(12) . . . . ? C10 C1 S1 C4 178.70(12) . . . . ? _diffrn_measured_fraction_theta_max 0.992 _diffrn_reflns_theta_full 28.00 _diffrn_measured_fraction_theta_full 0.992 _refine_diff_density_max 0.357 _refine_diff_density_min -0.225 _refine_diff_density_rms 0.049