# Electronic Supplementary Material (ESI) for Chemical Science # This journal is © The Royal Society of Chemistry 2011 data_global _journal_name_full 'Chemical Science' _journal_coden_cambridge 1475 _journal_year ? _journal_volume ? _journal_page_first ? _publ_author_address ; Kyoto University, Sakyo, Kyoto 606-8502, Japan ; _publ_contact_author 'Hideki Yorimitsu' _publ_contact_author_email yori@kuchem.kyoto-u.ac.jp _publ_contact_author_fax +81-75-753-3970 _publ_contact_author_phone +81-75-753-4010 _publ_section_title ; Communications ; loop_ _publ_author_name H.Yorimitsu K.Oshima data_00824mi _database_code_depnum_ccdc_archive 'CCDC 818657' #TrackingRef '00824MI.CIF' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'C34 H28 S4' _chemical_formula_sum 'C34 H28 S4' _chemical_formula_weight 564.80 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 Triclinic _symmetry_space_group_name_H-M P-1 _symmetry_space_group_name_Hall '-P 1' _symmetry_Int_Tables_number 2 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 9.217(5) _cell_length_b 11.524(4) _cell_length_c 15.597(6) _cell_angle_alpha 100.750(14) _cell_angle_beta 105.128(17) _cell_angle_gamma 110.659(17) _cell_volume 1423.6(10) _cell_formula_units_Z 2 _cell_measurement_temperature 123(2) _cell_measurement_reflns_used 14100 _cell_measurement_theta_min 3.06 _cell_measurement_theta_max 27.53 _exptl_crystal_description prism _exptl_crystal_colour red _exptl_crystal_size_max 0.40 _exptl_crystal_size_mid 0.40 _exptl_crystal_size_min 0.10 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.318 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 592 _exptl_absorpt_coefficient_mu 0.356 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.8706 _exptl_absorpt_correction_T_max 0.9652 _exptl_absorpt_process_details ? _exptl_special_details ; ? ; _diffrn_ambient_temperature 123(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 'Rigaku RAXIS-RAPID' _diffrn_measurement_method \w _diffrn_detector_area_resol_mean 10.00 _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 14095 _diffrn_reflns_av_R_equivalents 0.0234 _diffrn_reflns_av_sigmaI/netI 0.0314 _diffrn_reflns_limit_h_min -11 _diffrn_reflns_limit_h_max 11 _diffrn_reflns_limit_k_min -14 _diffrn_reflns_limit_k_max 14 _diffrn_reflns_limit_l_min -20 _diffrn_reflns_limit_l_max 20 _diffrn_reflns_theta_min 3.06 _diffrn_reflns_theta_max 27.48 _reflns_number_total 6451 _reflns_number_gt 5348 _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^)+(0.0640P)^2^+0.1831P] 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 6451 _refine_ls_number_parameters 347 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0424 _refine_ls_R_factor_gt 0.0342 _refine_ls_wR_factor_ref 0.0992 _refine_ls_wR_factor_gt 0.0948 _refine_ls_goodness_of_fit_ref 1.007 _refine_ls_restrained_S_all 1.007 _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 S1 S 0.77411(5) 0.25352(3) 0.45165(2) 0.02086(10) Uani 1 1 d . . . S2 S 0.75808(5) 0.07832(4) 0.56761(3) 0.02361(10) Uani 1 1 d . . . S3 S 0.82487(5) 0.04935(3) 0.29766(2) 0.02335(10) Uani 1 1 d . . . S4 S 0.78727(5) -0.12894(3) 0.41069(2) 0.02179(10) Uani 1 1 d . . . C1 C 0.77695(18) 0.10572(14) 0.46339(10) 0.0201(3) Uani 1 1 d . . . C2 C 0.79400(18) 0.02130(14) 0.39943(10) 0.0207(3) Uani 1 1 d . . . C3 C 0.73741(18) 0.29964(14) 0.55560(10) 0.0189(3) Uani 1 1 d . . . C4 C 0.73367(18) 0.22035(14) 0.60948(10) 0.0202(3) Uani 1 1 d . . . C5 C 0.79302(18) -0.11085(14) 0.24384(10) 0.0206(3) Uani 1 1 d . . . C6 C 0.77258(18) -0.19283(14) 0.29543(9) 0.0195(3) Uani 1 1 d . . . C7 C 0.71689(17) 0.42246(13) 0.57355(9) 0.0182(3) Uani 1 1 d . . . C8 C 0.60185(18) 0.43515(14) 0.61267(10) 0.0217(3) Uani 1 1 d . . . H1 H 0.5328 0.3631 0.6262 0.026 Uiso 1 1 calc R . . C9 C 0.58699(18) 0.55203(14) 0.63205(10) 0.0221(3) Uani 1 1 d . . . H2 H 0.5087 0.5594 0.6595 0.027 Uiso 1 1 calc R . . C10 C 0.68500(18) 0.65865(14) 0.61184(10) 0.0207(3) Uani 1 1 d . . . C11 C 0.79710(18) 0.64438(14) 0.57031(10) 0.0216(3) Uani 1 1 d . . . H3 H 0.8636 0.7154 0.5547 0.026 Uiso 1 1 calc R . . C12 C 0.81280(18) 0.52836(14) 0.55149(10) 0.0200(3) Uani 1 1 d . . . H4 H 0.8899 0.5206 0.5232 0.024 Uiso 1 1 calc R . . C13 C 0.6696(2) 0.78587(15) 0.63178(11) 0.0269(3) Uani 1 1 d . . . H29 H 0.6198 0.7990 0.5728 0.040 Uiso 1 1 calc R . . H30 H 0.7798 0.8575 0.6662 0.040 Uiso 1 1 calc R . . H31 H 0.5990 0.7839 0.6694 0.040 Uiso 1 1 calc R . . C14 C 0.72781(19) 0.24364(15) 0.70471(10) 0.0222(3) Uani 1 1 d . . . C15 C 0.6330(2) 0.14073(17) 0.73030(11) 0.0283(3) Uani 1 1 d . . . H8 H 0.5699 0.0563 0.6860 0.034 Uiso 1 1 calc R . . C16 C 0.6314(2) 0.1623(2) 0.82038(12) 0.0368(4) Uani 1 1 d . . . H9 H 0.5670 0.0917 0.8372 0.044 Uiso 1 1 calc R . . C17 C 0.7212(2) 0.2842(2) 0.88640(11) 0.0380(4) Uani 1 1 d . . . C18 C 0.8165(2) 0.38509(19) 0.86062(11) 0.0351(4) Uani 1 1 d . . . H10 H 0.8799 0.4693 0.9052 0.042 Uiso 1 1 calc R . . C19 C 0.8213(2) 0.36555(16) 0.77112(11) 0.0285(3) Uani 1 1 d . . . H11 H 0.8887 0.4358 0.7552 0.034 Uiso 1 1 calc R . . C20 C 0.7162(3) 0.3060(3) 0.98381(13) 0.0604(7) Uani 1 1 d . . . H35 H 0.6007 0.2763 0.9804 0.091 Uiso 1 1 calc R . . H36 H 0.7773 0.3991 1.0187 0.091 Uiso 1 1 calc R . . H37 H 0.7674 0.2568 1.0155 0.091 Uiso 1 1 calc R . . C21 C 0.80683(19) -0.13405(14) 0.15064(10) 0.0225(3) Uani 1 1 d . . . C22 C 0.7506(2) -0.07267(16) 0.08864(11) 0.0290(3) Uani 1 1 d . . . H15 H 0.6995 -0.0181 0.1060 0.035 Uiso 1 1 calc R . . C23 C 0.7683(2) -0.09044(18) 0.00211(11) 0.0365(4) Uani 1 1 d . . . H16 H 0.7300 -0.0472 -0.0387 0.044 Uiso 1 1 calc R . . C24 C 0.8411(2) -0.17059(18) -0.02590(11) 0.0363(4) Uani 1 1 d . . . C25 C 0.8989(2) -0.22934(18) 0.03645(12) 0.0352(4) Uani 1 1 d . . . H17 H 0.9497 -0.2840 0.0188 0.042 Uiso 1 1 calc R . . C26 C 0.8848(2) -0.21080(16) 0.12381(11) 0.0293(3) Uani 1 1 d . . . H18 H 0.9286 -0.2506 0.1656 0.035 Uiso 1 1 calc R . . C27 C 0.8541(3) -0.1941(2) -0.12168(12) 0.0539(6) Uani 1 1 d . . . H32 H 0.9503 -0.2133 -0.1195 0.081 Uiso 1 1 calc R . . H33 H 0.8675 -0.1161 -0.1413 0.081 Uiso 1 1 calc R . . H34 H 0.7531 -0.2682 -0.1664 0.081 Uiso 1 1 calc R . . C28 C 0.73857(18) -0.33283(14) 0.26758(10) 0.0196(3) Uani 1 1 d . . . C29 C 0.61093(19) -0.42002(14) 0.18544(10) 0.0236(3) Uani 1 1 d . . . H22 H 0.5445 -0.3898 0.1464 0.028 Uiso 1 1 calc R . . C30 C 0.5799(2) -0.55076(14) 0.16003(10) 0.0244(3) Uani 1 1 d . . . H23 H 0.4927 -0.6090 0.1035 0.029 Uiso 1 1 calc R . . C31 C 0.67482(19) -0.59792(14) 0.21641(10) 0.0224(3) Uani 1 1 d . . . C32 C 0.80013(19) -0.51051(15) 0.29912(10) 0.0230(3) Uani 1 1 d . . . H24 H 0.8654 -0.5410 0.3387 0.028 Uiso 1 1 calc R . . C33 C 0.83184(18) -0.37984(14) 0.32506(10) 0.0213(3) Uani 1 1 d . . . H25 H 0.9175 -0.3220 0.3823 0.026 Uiso 1 1 calc R . . C34 C 0.6413(2) -0.74021(15) 0.19082(11) 0.0322(4) Uani 1 1 d . . . H38 H 0.7461 -0.7482 0.1986 0.048 Uiso 1 1 calc R . . H39 H 0.5666 -0.7842 0.1257 0.048 Uiso 1 1 calc R . . H40 H 0.5896 -0.7807 0.2316 0.048 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 S1 0.0285(2) 0.01958(18) 0.02054(17) 0.00820(15) 0.01289(15) 0.01279(15) S2 0.0338(2) 0.02040(18) 0.02418(19) 0.01069(15) 0.01500(16) 0.01452(16) S3 0.0319(2) 0.01823(18) 0.02220(18) 0.00740(15) 0.01221(15) 0.01063(16) S4 0.0309(2) 0.01842(17) 0.01942(17) 0.00662(14) 0.01125(15) 0.01211(15) C1 0.0217(7) 0.0188(7) 0.0203(7) 0.0066(6) 0.0076(6) 0.0087(6) C2 0.0230(7) 0.0186(7) 0.0209(7) 0.0065(6) 0.0082(6) 0.0088(6) C3 0.0189(7) 0.0198(7) 0.0205(6) 0.0068(6) 0.0095(5) 0.0089(6) C4 0.0206(7) 0.0195(7) 0.0222(7) 0.0066(6) 0.0099(6) 0.0085(6) C5 0.0209(7) 0.0195(7) 0.0203(7) 0.0043(6) 0.0069(6) 0.0088(6) C6 0.0202(7) 0.0195(7) 0.0178(6) 0.0036(6) 0.0066(5) 0.0085(6) C7 0.0191(7) 0.0196(7) 0.0176(6) 0.0069(6) 0.0074(5) 0.0089(6) C8 0.0221(7) 0.0208(7) 0.0246(7) 0.0083(6) 0.0113(6) 0.0088(6) C9 0.0220(7) 0.0255(7) 0.0225(7) 0.0064(6) 0.0115(6) 0.0122(6) C10 0.0233(7) 0.0203(7) 0.0189(6) 0.0053(6) 0.0055(5) 0.0115(6) C11 0.0218(7) 0.0204(7) 0.0230(7) 0.0089(6) 0.0086(6) 0.0076(6) C12 0.0199(7) 0.0226(7) 0.0212(6) 0.0087(6) 0.0102(5) 0.0100(6) C13 0.0305(8) 0.0240(7) 0.0305(8) 0.0082(7) 0.0113(7) 0.0158(7) C14 0.0234(7) 0.0285(8) 0.0222(7) 0.0121(6) 0.0115(6) 0.0147(6) C15 0.0249(8) 0.0347(8) 0.0268(8) 0.0142(7) 0.0113(6) 0.0102(7) C16 0.0276(9) 0.0565(11) 0.0302(8) 0.0237(9) 0.0146(7) 0.0136(8) C17 0.0301(9) 0.0672(13) 0.0227(8) 0.0156(9) 0.0130(7) 0.0239(9) C18 0.0370(10) 0.0453(10) 0.0227(8) 0.0043(8) 0.0105(7) 0.0205(8) C19 0.0319(9) 0.0315(8) 0.0249(7) 0.0094(7) 0.0121(7) 0.0148(7) C20 0.0445(12) 0.109(2) 0.0264(9) 0.0187(12) 0.0210(9) 0.0258(13) C21 0.0225(7) 0.0216(7) 0.0179(6) 0.0045(6) 0.0067(6) 0.0046(6) C22 0.0303(8) 0.0285(8) 0.0243(7) 0.0094(7) 0.0084(6) 0.0084(7) C23 0.0365(10) 0.0398(10) 0.0221(7) 0.0124(8) 0.0064(7) 0.0052(8) C24 0.0310(9) 0.0390(9) 0.0209(7) 0.0025(7) 0.0106(7) -0.0026(8) C25 0.0346(9) 0.0384(9) 0.0290(8) 0.0035(8) 0.0170(7) 0.0110(8) C26 0.0310(9) 0.0308(8) 0.0265(7) 0.0071(7) 0.0130(7) 0.0123(7) C27 0.0499(12) 0.0659(14) 0.0229(8) 0.0040(9) 0.0177(8) 0.0004(11) C28 0.0222(7) 0.0194(7) 0.0201(6) 0.0065(6) 0.0103(6) 0.0100(6) C29 0.0274(8) 0.0239(7) 0.0213(7) 0.0078(6) 0.0068(6) 0.0139(6) C30 0.0274(8) 0.0216(7) 0.0198(7) 0.0029(6) 0.0068(6) 0.0085(6) C31 0.0307(8) 0.0200(7) 0.0220(7) 0.0086(6) 0.0145(6) 0.0122(6) C32 0.0258(8) 0.0248(7) 0.0238(7) 0.0113(6) 0.0104(6) 0.0135(6) C33 0.0205(7) 0.0229(7) 0.0197(6) 0.0060(6) 0.0066(5) 0.0089(6) C34 0.0491(11) 0.0223(8) 0.0278(8) 0.0082(7) 0.0148(7) 0.0171(8) _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 S1 C1 1.7552(15) . ? S1 C3 1.7656(15) . ? S2 C1 1.7529(15) . ? S2 C4 1.7589(15) . ? S3 C2 1.7515(15) . ? S3 C5 1.7636(16) . ? S4 C2 1.7538(15) . ? S4 C6 1.7610(15) . ? C1 C2 1.339(2) . ? C3 C4 1.350(2) . ? C3 C7 1.4786(19) . ? C4 C14 1.478(2) . ? C5 C6 1.346(2) . ? C5 C21 1.475(2) . ? C6 C28 1.4834(19) . ? C7 C8 1.390(2) . ? C7 C12 1.3942(19) . ? C8 C9 1.387(2) . ? C8 H1 0.9500 . ? C9 C10 1.391(2) . ? C9 H2 0.9500 . ? C10 C11 1.394(2) . ? C10 C13 1.5054(19) . ? C11 C12 1.381(2) . ? C11 H3 0.9500 . ? C12 H4 0.9500 . ? C13 H29 0.9800 . ? C13 H30 0.9800 . ? C13 H31 0.9800 . ? C14 C19 1.388(2) . ? C14 C15 1.399(2) . ? C15 C16 1.386(2) . ? C15 H8 0.9500 . ? C16 C17 1.383(3) . ? C16 H9 0.9500 . ? C17 C18 1.387(3) . ? C17 C20 1.508(2) . ? C18 C19 1.387(2) . ? C18 H10 0.9500 . ? C19 H11 0.9500 . ? C20 H35 0.9800 . ? C20 H36 0.9800 . ? C20 H37 0.9800 . ? C21 C26 1.394(2) . ? C21 C22 1.399(2) . ? C22 C23 1.387(2) . ? C22 H15 0.9500 . ? C23 C24 1.391(3) . ? C23 H16 0.9500 . ? C24 C25 1.385(3) . ? C24 C27 1.512(2) . ? C25 C26 1.386(2) . ? C25 H17 0.9500 . ? C26 H18 0.9500 . ? C27 H32 0.9800 . ? C27 H33 0.9800 . ? C27 H34 0.9800 . ? C28 C29 1.391(2) . ? C28 C33 1.3944(19) . ? C29 C30 1.387(2) . ? C29 H22 0.9500 . ? C30 C31 1.395(2) . ? C30 H23 0.9500 . ? C31 C32 1.389(2) . ? C31 C34 1.509(2) . ? C32 C33 1.385(2) . ? C32 H24 0.9500 . ? C33 H25 0.9500 . ? C34 H38 0.9800 . ? C34 H39 0.9800 . ? C34 H40 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 C1 S1 C3 95.99(7) . . ? C1 S2 C4 96.08(7) . . ? C2 S3 C5 95.87(7) . . ? C2 S4 C6 95.38(7) . . ? C2 C1 S2 122.44(11) . . ? C2 C1 S1 123.50(11) . . ? S2 C1 S1 114.05(8) . . ? C1 C2 S3 123.79(11) . . ? C1 C2 S4 122.46(11) . . ? S3 C2 S4 113.75(8) . . ? C4 C3 C7 127.88(13) . . ? C4 C3 S1 116.62(11) . . ? C7 C3 S1 115.50(10) . . ? C3 C4 C14 127.96(13) . . ? C3 C4 S2 117.11(11) . . ? C14 C4 S2 114.65(10) . . ? C6 C5 C21 128.28(13) . . ? C6 C5 S3 116.33(11) . . ? C21 C5 S3 115.15(10) . . ? C5 C6 C28 128.09(13) . . ? C5 C6 S4 117.25(11) . . ? C28 C6 S4 114.65(10) . . ? C8 C7 C12 118.46(13) . . ? C8 C7 C3 120.94(12) . . ? C12 C7 C3 120.60(12) . . ? C9 C8 C7 120.61(13) . . ? C9 C8 H1 119.7 . . ? C7 C8 H1 119.7 . . ? C8 C9 C10 120.98(14) . . ? C8 C9 H2 119.5 . . ? C10 C9 H2 119.5 . . ? C9 C10 C11 118.20(13) . . ? C9 C10 C13 121.66(14) . . ? C11 C10 C13 120.13(13) . . ? C12 C11 C10 120.89(13) . . ? C12 C11 H3 119.6 . . ? C10 C11 H3 119.6 . . ? C11 C12 C7 120.82(13) . . ? C11 C12 H4 119.6 . . ? C7 C12 H4 119.6 . . ? C10 C13 H29 109.5 . . ? C10 C13 H30 109.5 . . ? H29 C13 H30 109.5 . . ? C10 C13 H31 109.5 . . ? H29 C13 H31 109.5 . . ? H30 C13 H31 109.5 . . ? C19 C14 C15 119.00(14) . . ? C19 C14 C4 120.91(14) . . ? C15 C14 C4 120.03(14) . . ? C16 C15 C14 119.82(16) . . ? C16 C15 H8 120.1 . . ? C14 C15 H8 120.1 . . ? C17 C16 C15 121.55(16) . . ? C17 C16 H9 119.2 . . ? C15 C16 H9 119.2 . . ? C16 C17 C18 118.12(15) . . ? C16 C17 C20 120.75(19) . . ? C18 C17 C20 121.12(19) . . ? C19 C18 C17 121.34(17) . . ? C19 C18 H10 119.3 . . ? C17 C18 H10 119.3 . . ? C18 C19 C14 120.14(16) . . ? C18 C19 H11 119.9 . . ? C14 C19 H11 119.9 . . ? C17 C20 H35 109.5 . . ? C17 C20 H36 109.5 . . ? H35 C20 H36 109.5 . . ? C17 C20 H37 109.5 . . ? H35 C20 H37 109.5 . . ? H36 C20 H37 109.5 . . ? C26 C21 C22 117.98(14) . . ? C26 C21 C5 121.36(13) . . ? C22 C21 C5 120.55(14) . . ? C23 C22 C21 120.92(16) . . ? C23 C22 H15 119.5 . . ? C21 C22 H15 119.5 . . ? C22 C23 C24 121.06(16) . . ? C22 C23 H16 119.5 . . ? C24 C23 H16 119.5 . . ? C25 C24 C23 117.67(15) . . ? C25 C24 C27 121.32(19) . . ? C23 C24 C27 121.00(18) . . ? C24 C25 C26 122.00(17) . . ? C24 C25 H17 119.0 . . ? C26 C25 H17 119.0 . . ? C25 C26 C21 120.32(15) . . ? C25 C26 H18 119.8 . . ? C21 C26 H18 119.8 . . ? C24 C27 H32 109.5 . . ? C24 C27 H33 109.5 . . ? H32 C27 H33 109.5 . . ? C24 C27 H34 109.5 . . ? H32 C27 H34 109.5 . . ? H33 C27 H34 109.5 . . ? C29 C28 C33 118.81(13) . . ? C29 C28 C6 120.94(12) . . ? C33 C28 C6 120.23(13) . . ? C30 C29 C28 120.55(13) . . ? C30 C29 H22 119.7 . . ? C28 C29 H22 119.7 . . ? C29 C30 C31 120.89(14) . . ? C29 C30 H23 119.6 . . ? C31 C30 H23 119.6 . . ? C32 C31 C30 118.14(13) . . ? C32 C31 C34 120.10(13) . . ? C30 C31 C34 121.73(14) . . ? C33 C32 C31 121.33(13) . . ? C33 C32 H24 119.3 . . ? C31 C32 H24 119.3 . . ? C32 C33 C28 120.26(14) . . ? C32 C33 H25 119.9 . . ? C28 C33 H25 119.9 . . ? C31 C34 H38 109.5 . . ? C31 C34 H39 109.5 . . ? H38 C34 H39 109.5 . . ? C31 C34 H40 109.5 . . ? H38 C34 H40 109.5 . . ? H39 C34 H40 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 C4 S2 C1 C2 -177.87(14) . . . . ? C4 S2 C1 S1 2.90(9) . . . . ? C3 S1 C1 C2 176.95(14) . . . . ? C3 S1 C1 S2 -3.83(9) . . . . ? S2 C1 C2 S3 -176.26(8) . . . . ? S1 C1 C2 S3 2.9(2) . . . . ? S2 C1 C2 S4 3.7(2) . . . . ? S1 C1 C2 S4 -177.13(8) . . . . ? C5 S3 C2 C1 -169.00(14) . . . . ? C5 S3 C2 S4 11.02(9) . . . . ? C6 S4 C2 C1 168.17(14) . . . . ? C6 S4 C2 S3 -11.86(9) . . . . ? C1 S1 C3 C4 3.69(13) . . . . ? C1 S1 C3 C7 -177.18(11) . . . . ? C7 C3 C4 C14 -7.8(3) . . . . ? S1 C3 C4 C14 171.17(12) . . . . ? C7 C3 C4 S2 178.72(12) . . . . ? S1 C3 C4 S2 -2.27(17) . . . . ? C1 S2 C4 C3 -0.40(13) . . . . ? C1 S2 C4 C14 -174.72(11) . . . . ? C2 S3 C5 C6 -5.44(13) . . . . ? C2 S3 C5 C21 179.64(11) . . . . ? C21 C5 C6 C28 -8.0(3) . . . . ? S3 C5 C6 C28 177.85(12) . . . . ? C21 C5 C6 S4 171.99(12) . . . . ? S3 C5 C6 S4 -2.14(16) . . . . ? C2 S4 C6 C5 8.53(13) . . . . ? C2 S4 C6 C28 -171.46(11) . . . . ? C4 C3 C7 C8 -39.0(2) . . . . ? S1 C3 C7 C8 141.98(12) . . . . ? C4 C3 C7 C12 141.03(16) . . . . ? S1 C3 C7 C12 -37.99(17) . . . . ? C12 C7 C8 C9 -2.1(2) . . . . ? C3 C7 C8 C9 177.94(13) . . . . ? C7 C8 C9 C10 0.8(2) . . . . ? C8 C9 C10 C11 0.9(2) . . . . ? C8 C9 C10 C13 179.55(14) . . . . ? C9 C10 C11 C12 -1.3(2) . . . . ? C13 C10 C11 C12 -179.97(13) . . . . ? C10 C11 C12 C7 0.0(2) . . . . ? C8 C7 C12 C11 1.7(2) . . . . ? C3 C7 C12 C11 -178.34(13) . . . . ? C3 C4 C14 C19 -40.5(2) . . . . ? S2 C4 C14 C19 133.06(13) . . . . ? C3 C4 C14 C15 142.39(16) . . . . ? S2 C4 C14 C15 -44.03(18) . . . . ? C19 C14 C15 C16 1.2(2) . . . . ? C4 C14 C15 C16 178.31(14) . . . . ? C14 C15 C16 C17 0.3(3) . . . . ? C15 C16 C17 C18 -1.2(3) . . . . ? C15 C16 C17 C20 179.30(18) . . . . ? C16 C17 C18 C19 0.6(3) . . . . ? C20 C17 C18 C19 -179.89(17) . . . . ? C17 C18 C19 C14 0.9(3) . . . . ? C15 C14 C19 C18 -1.7(2) . . . . ? C4 C14 C19 C18 -178.87(14) . . . . ? C6 C5 C21 C26 -34.5(2) . . . . ? S3 C5 C21 C26 139.71(14) . . . . ? C6 C5 C21 C22 149.48(16) . . . . ? S3 C5 C21 C22 -36.32(18) . . . . ? C26 C21 C22 C23 1.6(2) . . . . ? C5 C21 C22 C23 177.77(15) . . . . ? C21 C22 C23 C24 0.5(3) . . . . ? C22 C23 C24 C25 -1.5(3) . . . . ? C22 C23 C24 C27 177.53(17) . . . . ? C23 C24 C25 C26 0.4(3) . . . . ? C27 C24 C25 C26 -178.68(17) . . . . ? C24 C25 C26 C21 1.8(3) . . . . ? C22 C21 C26 C25 -2.7(2) . . . . ? C5 C21 C26 C25 -178.86(15) . . . . ? C5 C6 C28 C29 -50.5(2) . . . . ? S4 C6 C28 C29 129.46(13) . . . . ? C5 C6 C28 C33 131.25(16) . . . . ? S4 C6 C28 C33 -48.76(17) . . . . ? C33 C28 C29 C30 -1.6(2) . . . . ? C6 C28 C29 C30 -179.90(14) . . . . ? C28 C29 C30 C31 0.5(2) . . . . ? C29 C30 C31 C32 0.7(2) . . . . ? C29 C30 C31 C34 179.01(15) . . . . ? C30 C31 C32 C33 -0.6(2) . . . . ? C34 C31 C32 C33 -178.96(14) . . . . ? C31 C32 C33 C28 -0.6(2) . . . . ? C29 C28 C33 C32 1.7(2) . . . . ? C6 C28 C33 C32 179.98(13) . . . . ? _diffrn_measured_fraction_theta_max 0.989 _diffrn_reflns_theta_full 27.48 _diffrn_measured_fraction_theta_full 0.989 _refine_diff_density_max 0.371 _refine_diff_density_min -0.234 _refine_diff_density_rms 0.054 _publ_section_abstract ; Straightforward Access to Aryl-substituted Tetrathiafulvalenes ;