# Electronic Supplementary Material (ESI) for Chemical Communications # This journal is © The Royal Society of Chemistry 2012 data_global _journal_name_full Chem.Commun. _journal_coden_cambridge 0182 _journal_year ? _journal_volume ? _journal_page_first ? _publ_contact_author_email yhgeng@ciac.jl.cn _publ_contact_author_name 'Yanhou Geng' loop_ _publ_author_name 'Yanhou Geng' 'Hongkun Tian' 'Cheng Bao' data_v207 _database_code_depnum_ccdc_archive 'CCDC 863201' #TrackingRef '9074_web_deposit_cif_file_0_HongKunTian_1326764884.v207.cif' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C28 H32 S4' _chemical_formula_weight 496.78 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 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 5.8660(7) _cell_length_b 7.5451(9) _cell_length_c 56.721(7) _cell_angle_alpha 91.309(2) _cell_angle_beta 91.191(2) _cell_angle_gamma 90.093(2) _cell_volume 2509.2(5) _cell_formula_units_Z 4 _cell_measurement_temperature 185(2) _cell_measurement_reflns_used 5645 _cell_measurement_theta_min 2.73 _cell_measurement_theta_max 26.02 _exptl_crystal_description ? _exptl_crystal_colour ? _exptl_crystal_size_max 0.27 _exptl_crystal_size_mid 0.12 _exptl_crystal_size_min 0.08 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.315 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1056 _exptl_absorpt_coefficient_mu 0.394 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.9011 _exptl_absorpt_correction_T_max 0.9692 _exptl_absorpt_process_details '(SADABS; Sheldrick, 1996)' _exptl_special_details ; ? ; _diffrn_ambient_temperature 185(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 APEX 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 12251 _diffrn_reflns_av_R_equivalents 0.0261 _diffrn_reflns_av_sigmaI/netI 0.0551 _diffrn_reflns_limit_h_min -6 _diffrn_reflns_limit_h_max 6 _diffrn_reflns_limit_k_min -8 _diffrn_reflns_limit_k_max 8 _diffrn_reflns_limit_l_min -54 _diffrn_reflns_limit_l_max 67 _diffrn_reflns_theta_min 2.16 _diffrn_reflns_theta_max 25.00 _reflns_number_total 8584 _reflns_number_gt 7249 _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^)+(0.0000P)^2^+52.7378P] 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 8584 _refine_ls_number_parameters 579 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.1472 _refine_ls_R_factor_gt 0.1367 _refine_ls_wR_factor_ref 0.3060 _refine_ls_wR_factor_gt 0.3014 _refine_ls_goodness_of_fit_ref 1.247 _refine_ls_restrained_S_all 1.247 _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 S1 S 0.6087(4) 0.5493(3) 0.08644(4) 0.0191(5) Uani 1 1 d . . . S2 S 0.0329(4) 0.3406(3) 0.11879(4) 0.0191(5) Uani 1 1 d . . . S3 S 0.6151(4) 0.5315(3) 0.15468(4) 0.0215(5) Uani 1 1 d . . . S4 S 0.3396(5) 0.3732(4) 0.22241(5) 0.0299(6) Uani 1 1 d . . . S5 S 1.1125(4) 0.8338(3) 0.08690(4) 0.0185(5) Uani 1 1 d . . . S6 S 0.5364(4) 1.0483(3) 0.11948(4) 0.0201(5) Uani 1 1 d . . . S7 S 1.1168(4) 0.8665(3) 0.15522(4) 0.0204(5) Uani 1 1 d . . . S8 S 0.8410(5) 1.0419(4) 0.22303(5) 0.0302(6) Uani 1 1 d . . . C1 C 0.4156(16) 0.4861(12) 0.06379(17) 0.0168(19) Uani 1 1 d . . . C2 C 0.4486(18) 0.5072(14) 0.03966(18) 0.026(2) Uani 1 1 d . . . H2 H 0.5832 0.5617 0.0342 0.031 Uiso 1 1 calc R . . C3 C 0.2816(19) 0.4474(15) 0.0240(2) 0.031(3) Uani 1 1 d . . . H3 H 0.3014 0.4597 0.0075 0.037 Uiso 1 1 calc R . . C4 C 0.0853(18) 0.3698(13) 0.03205(18) 0.024(2) Uani 1 1 d . . . H4 H -0.0274 0.3292 0.0209 0.029 Uiso 1 1 calc R . . C5 C 0.0479(17) 0.3493(12) 0.05584(17) 0.020(2) Uani 1 1 d . . . H5 H -0.0883 0.2952 0.0610 0.024 Uiso 1 1 calc R . . C6 C 0.2141(15) 0.4096(12) 0.07232(17) 0.0156(19) Uani 1 1 d . . . C7 C 0.2210(16) 0.4081(12) 0.09749(16) 0.0158(19) Uani 1 1 d . . . C8 C 0.4203(15) 0.4781(12) 0.10747(16) 0.0154(19) Uani 1 1 d . . . C9 C 0.4237(16) 0.4754(13) 0.13227(17) 0.019(2) Uani 1 1 d . . . C10 C 0.2258(16) 0.4019(13) 0.14109(17) 0.019(2) Uani 1 1 d . . . C11 C 0.2270(17) 0.3875(14) 0.16590(17) 0.023(2) Uani 1 1 d . . . H11 H 0.1056 0.3392 0.1746 0.027 Uiso 1 1 calc R . . C12 C 0.4289(17) 0.4532(13) 0.17596(18) 0.021(2) Uani 1 1 d . . . C13 C 0.5030(17) 0.4639(13) 0.20043(18) 0.022(2) Uani 1 1 d . . . C14 C 0.6937(18) 0.5409(14) 0.20996(19) 0.027(2) Uani 1 1 d . . . H14 H 0.8051 0.5977 0.2008 0.033 Uiso 1 1 calc R . . C15 C 0.7114(19) 0.5285(15) 0.2348(2) 0.031(3) Uani 1 1 d . . . H15 H 0.8357 0.5756 0.2440 0.037 Uiso 1 1 calc R . . C16 C 0.5325(19) 0.4424(16) 0.24425(19) 0.030(3) Uani 1 1 d . . . C17 C 0.498(2) 0.3960(17) 0.2696(2) 0.034(3) Uani 1 1 d . . . H17A H 0.6399 0.4237 0.2787 0.041 Uiso 1 1 calc R . . H17B H 0.4724 0.2665 0.2703 0.041 Uiso 1 1 calc R . . C18 C 0.301(2) 0.4892(17) 0.28184(19) 0.036(3) Uani 1 1 d . . . H18A H 0.1575 0.4636 0.2729 0.043 Uiso 1 1 calc R . . H18B H 0.3268 0.6189 0.2818 0.043 Uiso 1 1 calc R . . C19 C 0.276(2) 0.4299(17) 0.30726(18) 0.035(3) Uani 1 1 d . . . H19A H 0.2573 0.2995 0.3072 0.042 Uiso 1 1 calc R . . H19B H 0.4190 0.4589 0.3162 0.042 Uiso 1 1 calc R . . C20 C 0.077(2) 0.5142(18) 0.3201(2) 0.039(3) Uani 1 1 d . . . H20A H -0.0654 0.4901 0.3109 0.047 Uiso 1 1 calc R . . H20B H 0.0996 0.6443 0.3210 0.047 Uiso 1 1 calc R . . C21 C 0.054(2) 0.4436(16) 0.3448(2) 0.035(3) Uani 1 1 d . . . H21A H 0.1982 0.4680 0.3537 0.042 Uiso 1 1 calc R . . H21B H 0.0352 0.3133 0.3436 0.042 Uiso 1 1 calc R . . C22 C -0.143(2) 0.5208(19) 0.3588(2) 0.042(3) Uani 1 1 d . . . H22A H -0.1241 0.6511 0.3602 0.051 Uiso 1 1 calc R . . H22B H -0.2875 0.4966 0.3500 0.051 Uiso 1 1 calc R . . C23 C -0.162(2) 0.4473(18) 0.3833(2) 0.041(3) Uani 1 1 d . . . H23A H -0.1801 0.3170 0.3819 0.050 Uiso 1 1 calc R . . H23B H -0.0168 0.4714 0.3921 0.050 Uiso 1 1 calc R . . C24 C -0.355(2) 0.5215(17) 0.3974(2) 0.038(3) Uani 1 1 d . . . H24A H -0.4992 0.4976 0.3886 0.046 Uiso 1 1 calc R . . H24B H -0.3360 0.6518 0.3988 0.046 Uiso 1 1 calc R . . C25 C -0.375(2) 0.4484(19) 0.4220(2) 0.045(3) Uani 1 1 d . . . H25A H -0.2285 0.4678 0.4307 0.054 Uiso 1 1 calc R . . H25B H -0.4007 0.3188 0.4206 0.054 Uiso 1 1 calc R . . C26 C -0.566(2) 0.530(2) 0.4365(2) 0.048(3) Uani 1 1 d . . . H26A H -0.5408 0.6600 0.4380 0.057 Uiso 1 1 calc R . . H26B H -0.7131 0.5107 0.4280 0.057 Uiso 1 1 calc R . . C27 C -0.583(2) 0.456(2) 0.4610(3) 0.057(4) Uani 1 1 d . . . H27A H -0.4372 0.4780 0.4696 0.068 Uiso 1 1 calc R . . H27B H -0.6051 0.3261 0.4595 0.068 Uiso 1 1 calc R . . C28 C -0.779(3) 0.536(3) 0.4754(3) 0.069(5) Uani 1 1 d . . . H28A H -0.7623 0.6657 0.4764 0.103 Uiso 1 1 calc R . . H28B H -0.7749 0.4886 0.4913 0.103 Uiso 1 1 calc R . . H28C H -0.9257 0.5062 0.4676 0.103 Uiso 1 1 calc R . . C29 C 0.9215(16) 0.8928(12) 0.06431(17) 0.019(2) Uani 1 1 d . . . C30 C 0.9598(17) 0.8719(13) 0.04042(17) 0.020(2) Uani 1 1 d . . . H30 H 1.0962 0.8187 0.0350 0.024 Uiso 1 1 calc R . . C31 C 0.7938(18) 0.9307(14) 0.02457(18) 0.026(2) Uani 1 1 d . . . H31 H 0.8160 0.9162 0.0081 0.031 Uiso 1 1 calc R . . C32 C 0.5954(18) 1.0106(14) 0.03265(18) 0.025(2) Uani 1 1 d . . . H32 H 0.4857 1.0528 0.0216 0.030 Uiso 1 1 calc R . . C33 C 0.5556(16) 1.0297(12) 0.05664(17) 0.018(2) Uani 1 1 d . . . H33 H 0.4189 1.0833 0.0620 0.021 Uiso 1 1 calc R . . C34 C 0.7189(16) 0.9692(12) 0.07291(16) 0.0159(19) Uani 1 1 d . . . C35 C 0.7273(17) 0.9756(12) 0.09831(17) 0.018(2) Uani 1 1 d . . . C36 C 0.9241(15) 0.9088(12) 0.10838(17) 0.017(2) Uani 1 1 d . . . C37 C 0.9255(15) 0.9162(13) 0.13283(17) 0.018(2) Uani 1 1 d . . . C38 C 0.7291(15) 0.9950(12) 0.14186(16) 0.0159(19) Uani 1 1 d . . . C39 C 0.7324(17) 1.0116(13) 0.16686(17) 0.021(2) Uani 1 1 d . . . H39 H 0.6117 1.0605 0.1758 0.025 Uiso 1 1 calc R . . C40 C 0.9309(16) 0.9485(13) 0.17643(17) 0.020(2) Uani 1 1 d . . . C41 C 1.0044(17) 0.9452(14) 0.20107(18) 0.023(2) Uani 1 1 d . . . C42 C 1.1971(18) 0.8722(14) 0.21075(19) 0.027(2) Uani 1 1 d . . . H42 H 1.3103 0.8144 0.2017 0.033 Uiso 1 1 calc R . . C43 C 1.2113(19) 0.8908(16) 0.2352(2) 0.035(3) Uani 1 1 d . . . H43 H 1.3353 0.8464 0.2443 0.042 Uiso 1 1 calc R . . C44 C 1.035(2) 0.9767(16) 0.2447(2) 0.033(3) Uani 1 1 d . . . C45 C 1.001(2) 1.0332(18) 0.2703(2) 0.038(3) Uani 1 1 d . . . H45A H 1.1424 1.0066 0.2795 0.046 Uiso 1 1 calc R . . H45B H 0.9785 1.1632 0.2711 0.046 Uiso 1 1 calc R . . C46 C 0.801(2) 0.9442(17) 0.2820(2) 0.037(3) Uani 1 1 d . . . H46A H 0.6593 0.9695 0.2730 0.045 Uiso 1 1 calc R . . H46B H 0.8245 0.8142 0.2817 0.045 Uiso 1 1 calc R . . C47 C 0.777(2) 1.0095(18) 0.3073(2) 0.038(3) Uani 1 1 d . . . H47A H 0.7615 1.1402 0.3074 0.046 Uiso 1 1 calc R . . H47B H 0.9197 0.9816 0.3162 0.046 Uiso 1 1 calc R . . C48 C 0.578(2) 0.9322(18) 0.3203(2) 0.041(3) Uani 1 1 d . . . H48A H 0.5975 0.8023 0.3213 0.049 Uiso 1 1 calc R . . H48B H 0.4351 0.9543 0.3112 0.049 Uiso 1 1 calc R . . C49 C 0.556(2) 1.0128(17) 0.3454(2) 0.038(3) Uani 1 1 d . . . H49A H 0.7000 0.9929 0.3544 0.046 Uiso 1 1 calc R . . H49B H 0.5336 1.1424 0.3444 0.046 Uiso 1 1 calc R . . C50 C 0.360(2) 0.9349(17) 0.3590(2) 0.036(3) Uani 1 1 d . . . H50A H 0.3830 0.8056 0.3604 0.043 Uiso 1 1 calc R . . H50B H 0.2154 0.9531 0.3500 0.043 Uiso 1 1 calc R . . C51 C 0.339(2) 1.0192(17) 0.3837(2) 0.038(3) Uani 1 1 d . . . H51A H 0.3191 1.1487 0.3822 0.046 Uiso 1 1 calc R . . H51B H 0.4835 0.9996 0.3927 0.046 Uiso 1 1 calc R . . C52 C 0.139(2) 0.9448(18) 0.3979(2) 0.043(3) Uani 1 1 d . . . H52A H -0.0056 0.9662 0.3892 0.052 Uiso 1 1 calc R . . H52B H 0.1580 0.8151 0.3993 0.052 Uiso 1 1 calc R . . C53 C 0.127(2) 1.029(2) 0.4221(2) 0.048(3) Uani 1 1 d . . . H53A H 0.1055 1.1585 0.4207 0.058 Uiso 1 1 calc R . . H53B H 0.2735 1.0098 0.4307 0.058 Uiso 1 1 calc R . . C54 C -0.070(2) 0.952(2) 0.4365(2) 0.047(3) Uani 1 1 d . . . H54A H -0.2163 0.9712 0.4279 0.057 Uiso 1 1 calc R . . H54B H -0.0484 0.8224 0.4379 0.057 Uiso 1 1 calc R . . C55 C -0.083(2) 1.036(2) 0.4611(2) 0.053(4) Uani 1 1 d . . . H55A H 0.0642 1.0186 0.4695 0.063 Uiso 1 1 calc R . . H55B H -0.1070 1.1653 0.4596 0.063 Uiso 1 1 calc R . . C56 C -0.273(3) 0.960(3) 0.4755(3) 0.077(5) Uani 1 1 d . . . H56A H -0.4191 0.9758 0.4672 0.116 Uiso 1 1 calc R . . H56B H -0.2765 1.0216 0.4909 0.116 Uiso 1 1 calc R . . H56C H -0.2455 0.8334 0.4778 0.116 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 0.0143(12) 0.0226(13) 0.0207(12) 0.0025(10) 0.0024(9) -0.0027(9) S2 0.0145(12) 0.0235(13) 0.0194(12) 0.0019(10) 0.0031(9) -0.0039(9) S3 0.0160(12) 0.0287(14) 0.0197(13) 0.0003(10) 0.0012(10) -0.0038(10) S4 0.0233(14) 0.0454(17) 0.0210(14) 0.0043(12) 0.0011(11) -0.0053(12) S5 0.0140(12) 0.0215(12) 0.0200(12) -0.0010(9) 0.0032(9) 0.0055(9) S6 0.0145(12) 0.0263(13) 0.0194(12) -0.0003(10) 0.0025(9) 0.0050(9) S7 0.0154(12) 0.0274(13) 0.0186(12) 0.0015(10) 0.0002(9) 0.0038(10) S8 0.0245(14) 0.0442(17) 0.0218(14) -0.0027(12) 0.0023(11) 0.0033(12) C1 0.017(5) 0.013(5) 0.020(5) 0.001(4) 0.000(4) 0.004(4) C2 0.025(6) 0.029(6) 0.024(6) 0.002(4) 0.007(4) 0.004(4) C3 0.033(6) 0.036(6) 0.024(6) 0.002(5) 0.002(5) 0.004(5) C4 0.027(6) 0.024(5) 0.021(5) -0.005(4) 0.000(4) 0.001(4) C5 0.021(5) 0.015(5) 0.023(5) 0.004(4) 0.004(4) 0.001(4) C6 0.012(5) 0.012(4) 0.023(5) 0.002(4) 0.005(4) 0.008(3) C7 0.015(5) 0.014(5) 0.018(5) 0.002(4) 0.004(4) 0.001(4) C8 0.013(5) 0.014(5) 0.020(5) 0.003(4) 0.001(4) 0.004(3) C9 0.016(5) 0.019(5) 0.021(5) -0.002(4) 0.001(4) -0.002(4) C10 0.013(5) 0.021(5) 0.023(5) -0.002(4) 0.002(4) -0.005(4) C11 0.020(5) 0.030(6) 0.018(5) 0.005(4) 0.007(4) 0.004(4) C12 0.020(5) 0.020(5) 0.024(5) -0.001(4) 0.005(4) 0.000(4) C13 0.018(5) 0.025(5) 0.023(5) 0.000(4) 0.005(4) 0.001(4) C14 0.022(5) 0.030(6) 0.029(6) -0.004(5) 0.004(4) -0.002(4) C15 0.028(6) 0.035(6) 0.029(6) -0.010(5) 0.000(5) -0.004(5) C16 0.026(6) 0.045(7) 0.021(6) -0.001(5) 0.002(4) 0.008(5) C17 0.034(6) 0.044(7) 0.025(6) 0.000(5) 0.000(5) 0.003(5) C18 0.044(7) 0.048(7) 0.016(6) 0.004(5) 0.006(5) -0.004(6) C19 0.050(8) 0.048(7) 0.007(5) 0.005(5) 0.001(5) -0.003(6) C20 0.034(7) 0.061(8) 0.022(6) -0.003(6) 0.004(5) -0.002(6) C21 0.039(7) 0.040(7) 0.027(6) -0.002(5) 0.002(5) 0.000(5) C22 0.043(7) 0.059(8) 0.026(6) 0.002(6) 0.009(5) -0.003(6) C23 0.039(7) 0.056(8) 0.029(7) 0.009(6) 0.005(5) -0.005(6) C24 0.041(7) 0.043(7) 0.031(6) -0.003(5) 0.003(5) -0.007(6) C25 0.040(7) 0.057(9) 0.037(7) -0.003(6) 0.000(6) 0.005(6) C26 0.033(7) 0.071(10) 0.040(7) 0.003(7) 0.012(6) 0.001(6) C27 0.043(8) 0.083(11) 0.044(8) 0.007(8) 0.009(7) 0.003(7) C28 0.057(10) 0.108(14) 0.042(9) 0.009(9) 0.015(7) 0.001(9) C29 0.020(5) 0.015(5) 0.023(5) 0.002(4) -0.003(4) -0.002(4) C30 0.018(5) 0.025(5) 0.018(5) -0.001(4) 0.002(4) 0.000(4) C31 0.027(6) 0.032(6) 0.018(5) -0.005(4) 0.000(4) 0.000(4) C32 0.024(6) 0.033(6) 0.019(5) 0.001(4) 0.001(4) -0.001(4) C33 0.017(5) 0.018(5) 0.018(5) 0.000(4) -0.002(4) 0.003(4) C34 0.019(5) 0.010(4) 0.018(5) 0.004(4) -0.002(4) -0.007(4) C35 0.021(5) 0.016(5) 0.018(5) -0.002(4) -0.001(4) -0.003(4) C36 0.012(5) 0.018(5) 0.020(5) 0.000(4) 0.005(4) -0.004(4) C37 0.008(4) 0.024(5) 0.023(5) -0.006(4) 0.003(4) 0.001(4) C38 0.014(5) 0.017(5) 0.017(5) 0.001(4) -0.002(4) 0.000(4) C39 0.019(5) 0.028(5) 0.015(5) 0.003(4) 0.002(4) 0.001(4) C40 0.018(5) 0.022(5) 0.019(5) -0.001(4) 0.008(4) -0.004(4) C41 0.019(5) 0.027(6) 0.023(5) 0.004(4) 0.004(4) -0.003(4) C42 0.022(5) 0.030(6) 0.031(6) -0.002(5) 0.009(5) -0.001(4) C43 0.023(6) 0.046(7) 0.036(7) 0.007(5) -0.005(5) 0.004(5) C44 0.033(6) 0.043(7) 0.024(6) 0.013(5) -0.008(5) -0.015(5) C45 0.035(7) 0.056(8) 0.023(6) -0.008(5) -0.001(5) -0.005(6) C46 0.035(7) 0.049(8) 0.027(6) 0.000(5) 0.003(5) -0.007(6) C47 0.036(7) 0.050(8) 0.029(6) 0.001(5) -0.001(5) 0.002(6) C48 0.031(7) 0.053(8) 0.038(7) -0.010(6) 0.002(5) -0.002(6) C49 0.036(7) 0.042(7) 0.036(7) -0.004(5) -0.001(5) 0.001(5) C50 0.035(7) 0.050(8) 0.023(6) -0.008(5) -0.002(5) 0.002(5) C51 0.044(7) 0.044(7) 0.028(6) -0.001(5) 0.003(5) 0.004(6) C52 0.041(7) 0.053(8) 0.036(7) 0.007(6) 0.013(6) -0.003(6) C53 0.037(7) 0.080(10) 0.029(7) 0.006(6) 0.006(6) -0.005(7) C54 0.048(8) 0.062(9) 0.031(7) 0.000(6) 0.002(6) -0.003(7) C55 0.049(8) 0.089(11) 0.021(6) 0.002(7) 0.010(6) -0.004(8) C56 0.064(11) 0.110(15) 0.058(11) 0.027(10) 0.017(9) -0.001(10) _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 C8 1.736(9) . ? S1 C1 1.752(10) . ? S2 C10 1.734(10) . ? S2 C7 1.738(9) . ? S3 C9 1.724(10) . ? S3 C12 1.756(10) . ? S4 C16 1.732(11) . ? S4 C13 1.740(10) . ? S5 C36 1.747(9) . ? S5 C29 1.750(10) . ? S6 C38 1.737(9) . ? S6 C35 1.739(10) . ? S7 C37 1.725(10) . ? S7 C40 1.744(10) . ? S8 C41 1.736(10) . ? S8 C44 1.736(11) . ? C1 C2 1.399(14) . ? C1 C6 1.414(13) . ? C2 C3 1.378(15) . ? C2 H2 0.9500 . ? C3 C4 1.382(15) . ? C3 H3 0.9500 . ? C4 C5 1.384(14) . ? C4 H4 0.9500 . ? C5 C6 1.404(14) . ? C5 H5 0.9500 . ? C6 C7 1.428(13) . ? C7 C8 1.387(13) . ? C8 C9 1.407(13) . ? C9 C10 1.393(13) . ? C10 C11 1.413(14) . ? C11 C12 1.390(14) . ? C11 H11 0.9500 . ? C12 C13 1.447(14) . ? C13 C14 1.356(15) . ? C14 C15 1.417(16) . ? C14 H14 0.9500 . ? C15 C16 1.358(16) . ? C15 H15 0.9500 . ? C16 C17 1.507(15) . ? C17 C18 1.522(16) . ? C17 H17A 0.9900 . ? C17 H17B 0.9900 . ? C18 C19 1.529(14) . ? C18 H18A 0.9900 . ? C18 H18B 0.9900 . ? C19 C20 1.521(17) . ? C19 H19A 0.9900 . ? C19 H19B 0.9900 . ? C20 C21 1.521(16) . ? C20 H20A 0.9900 . ? C20 H20B 0.9900 . ? C21 C22 1.528(16) . ? C21 H21A 0.9900 . ? C21 H21B 0.9900 . ? C22 C23 1.513(16) . ? C22 H22A 0.9900 . ? C22 H22B 0.9900 . ? C23 C24 1.501(17) . ? C23 H23A 0.9900 . ? C23 H23B 0.9900 . ? C24 C25 1.521(17) . ? C24 H24A 0.9900 . ? C24 H24B 0.9900 . ? C25 C26 1.527(17) . ? C25 H25A 0.9900 . ? C25 H25B 0.9900 . ? C26 C27 1.511(19) . ? C26 H26A 0.9900 . ? C26 H26B 0.9900 . ? C27 C28 1.54(2) . ? C27 H27A 0.9900 . ? C27 H27B 0.9900 . ? C28 H28A 0.9800 . ? C28 H28B 0.9800 . ? C28 H28C 0.9800 . ? C29 C30 1.383(14) . ? C29 C34 1.413(14) . ? C30 C31 1.391(14) . ? C30 H30 0.9500 . ? C31 C32 1.393(15) . ? C31 H31 0.9500 . ? C32 C33 1.390(14) . ? C32 H32 0.9500 . ? C33 C34 1.401(13) . ? C33 H33 0.9500 . ? C34 C35 1.440(13) . ? C35 C36 1.379(13) . ? C36 C37 1.386(14) . ? C37 C38 1.398(12) . ? C38 C39 1.421(13) . ? C39 C40 1.366(14) . ? C39 H39 0.9500 . ? C40 C41 1.455(14) . ? C41 C42 1.369(15) . ? C42 C43 1.389(16) . ? C42 H42 0.9500 . ? C43 C44 1.337(17) . ? C43 H43 0.9500 . ? C44 C45 1.526(16) . ? C45 C46 1.521(16) . ? C45 H45A 0.9900 . ? C45 H45B 0.9900 . ? C46 C47 1.519(16) . ? C46 H46A 0.9900 . ? C46 H46B 0.9900 . ? C47 C48 1.519(17) . ? C47 H47A 0.9900 . ? C47 H47B 0.9900 . ? C48 C49 1.546(16) . ? C48 H48A 0.9900 . ? C48 H48B 0.9900 . ? C49 C50 1.521(17) . ? C49 H49A 0.9900 . ? C49 H49B 0.9900 . ? C50 C51 1.535(15) . ? C50 H50A 0.9900 . ? C50 H50B 0.9900 . ? C51 C52 1.546(17) . ? C51 H51A 0.9900 . ? C51 H51B 0.9900 . ? C52 C53 1.507(18) . ? C52 H52A 0.9900 . ? C52 H52B 0.9900 . ? C53 C54 1.551(18) . ? C53 H53A 0.9900 . ? C53 H53B 0.9900 . ? C54 C55 1.521(18) . ? C54 H54A 0.9900 . ? C54 H54B 0.9900 . ? C55 C56 1.51(2) . ? C55 H55A 0.9900 . ? C55 H55B 0.9900 . ? C56 H56A 0.9800 . ? C56 H56B 0.9800 . ? C56 H56C 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 C8 S1 C1 90.6(5) . . ? C10 S2 C7 90.9(5) . . ? C9 S3 C12 91.2(5) . . ? C16 S4 C13 92.0(5) . . ? C36 S5 C29 91.3(5) . . ? C38 S6 C35 90.6(5) . . ? C37 S7 C40 91.2(5) . . ? C41 S8 C44 91.2(6) . . ? C2 C1 C6 121.6(9) . . ? C2 C1 S1 125.6(8) . . ? C6 C1 S1 112.8(7) . . ? C3 C2 C1 118.5(10) . . ? C3 C2 H2 120.7 . . ? C1 C2 H2 120.7 . . ? C2 C3 C4 120.4(10) . . ? C2 C3 H3 119.8 . . ? C4 C3 H3 119.8 . . ? C3 C4 C5 122.0(10) . . ? C3 C4 H4 119.0 . . ? C5 C4 H4 119.0 . . ? C4 C5 C6 119.0(9) . . ? C4 C5 H5 120.5 . . ? C6 C5 H5 120.5 . . ? C5 C6 C1 118.3(9) . . ? C5 C6 C7 131.3(9) . . ? C1 C6 C7 110.4(8) . . ? C8 C7 C6 113.8(8) . . ? C8 C7 S2 111.9(7) . . ? C6 C7 S2 134.4(7) . . ? C7 C8 C9 112.9(8) . . ? C7 C8 S1 112.5(7) . . ? C9 C8 S1 134.6(7) . . ? C10 C9 C8 112.3(8) . . ? C10 C9 S3 111.2(7) . . ? C8 C9 S3 136.4(8) . . ? C9 C10 C11 114.3(9) . . ? C9 C10 S2 112.0(7) . . ? C11 C10 S2 133.7(8) . . ? C12 C11 C10 111.1(9) . . ? C12 C11 H11 124.4 . . ? C10 C11 H11 124.4 . . ? C11 C12 C13 129.9(9) . . ? C11 C12 S3 112.1(8) . . ? C13 C12 S3 118.0(7) . . ? C14 C13 C12 128.7(9) . . ? C14 C13 S4 110.4(8) . . ? C12 C13 S4 121.0(7) . . ? C13 C14 C15 113.7(10) . . ? C13 C14 H14 123.2 . . ? C15 C14 H14 123.2 . . ? C16 C15 C14 113.2(10) . . ? C16 C15 H15 123.4 . . ? C14 C15 H15 123.4 . . ? C15 C16 C17 128.4(11) . . ? C15 C16 S4 110.8(8) . . ? C17 C16 S4 120.7(9) . . ? C16 C17 C18 116.1(10) . . ? C16 C17 H17A 108.3 . . ? C18 C17 H17A 108.3 . . ? C16 C17 H17B 108.3 . . ? C18 C17 H17B 108.3 . . ? H17A C17 H17B 107.4 . . ? C17 C18 C19 112.0(10) . . ? C17 C18 H18A 109.2 . . ? C19 C18 H18A 109.2 . . ? C17 C18 H18B 109.2 . . ? C19 C18 H18B 109.2 . . ? H18A C18 H18B 107.9 . . ? C20 C19 C18 114.2(10) . . ? C20 C19 H19A 108.7 . . ? C18 C19 H19A 108.7 . . ? C20 C19 H19B 108.7 . . ? C18 C19 H19B 108.7 . . ? H19A C19 H19B 107.6 . . ? C19 C20 C21 111.8(10) . . ? C19 C20 H20A 109.2 . . ? C21 C20 H20A 109.2 . . ? C19 C20 H20B 109.2 . . ? C21 C20 H20B 109.2 . . ? H20A C20 H20B 107.9 . . ? C20 C21 C22 115.2(10) . . ? C20 C21 H21A 108.5 . . ? C22 C21 H21A 108.5 . . ? C20 C21 H21B 108.5 . . ? C22 C21 H21B 108.5 . . ? H21A C21 H21B 107.5 . . ? C23 C22 C21 113.8(11) . . ? C23 C22 H22A 108.8 . . ? C21 C22 H22A 108.8 . . ? C23 C22 H22B 108.8 . . ? C21 C22 H22B 108.8 . . ? H22A C22 H22B 107.7 . . ? C24 C23 C22 114.6(11) . . ? C24 C23 H23A 108.6 . . ? C22 C23 H23A 108.6 . . ? C24 C23 H23B 108.6 . . ? C22 C23 H23B 108.6 . . ? H23A C23 H23B 107.6 . . ? C23 C24 C25 115.0(11) . . ? C23 C24 H24A 108.5 . . ? C25 C24 H24A 108.5 . . ? C23 C24 H24B 108.5 . . ? C25 C24 H24B 108.5 . . ? H24A C24 H24B 107.5 . . ? C24 C25 C26 114.5(11) . . ? C24 C25 H25A 108.6 . . ? C26 C25 H25A 108.6 . . ? C24 C25 H25B 108.6 . . ? C26 C25 H25B 108.6 . . ? H25A C25 H25B 107.6 . . ? C27 C26 C25 113.7(12) . . ? C27 C26 H26A 108.8 . . ? C25 C26 H26A 108.8 . . ? C27 C26 H26B 108.8 . . ? C25 C26 H26B 108.8 . . ? H26A C26 H26B 107.7 . . ? C26 C27 C28 113.6(13) . . ? C26 C27 H27A 108.9 . . ? C28 C27 H27A 108.9 . . ? C26 C27 H27B 108.9 . . ? C28 C27 H27B 108.9 . . ? H27A C27 H27B 107.7 . . ? C27 C28 H28A 109.5 . . ? C27 C28 H28B 109.5 . . ? H28A C28 H28B 109.5 . . ? C27 C28 H28C 109.5 . . ? H28A C28 H28C 109.5 . . ? H28B C28 H28C 109.5 . . ? C30 C29 C34 122.0(9) . . ? C30 C29 S5 125.3(8) . . ? C34 C29 S5 112.7(7) . . ? C29 C30 C31 118.4(9) . . ? C29 C30 H30 120.8 . . ? C31 C30 H30 120.8 . . ? C30 C31 C32 120.6(10) . . ? C30 C31 H31 119.7 . . ? C32 C31 H31 119.7 . . ? C33 C32 C31 121.0(10) . . ? C33 C32 H32 119.5 . . ? C31 C32 H32 119.5 . . ? C32 C33 C34 119.3(9) . . ? C32 C33 H33 120.3 . . ? C34 C33 H33 120.3 . . ? C33 C34 C29 118.6(9) . . ? C33 C34 C35 131.6(9) . . ? C29 C34 C35 109.8(8) . . ? C36 C35 C34 114.9(8) . . ? C36 C35 S6 111.9(7) . . ? C34 C35 S6 133.2(8) . . ? C35 C36 C37 113.2(8) . . ? C35 C36 S5 111.3(7) . . ? C37 C36 S5 135.4(8) . . ? C36 C37 C38 112.7(9) . . ? C36 C37 S7 136.2(7) . . ? C38 C37 S7 110.9(7) . . ? C37 C38 C39 113.5(8) . . ? C37 C38 S6 111.4(7) . . ? C39 C38 S6 135.1(7) . . ? C40 C39 C38 111.5(9) . . ? C40 C39 H39 124.2 . . ? C38 C39 H39 124.2 . . ? C39 C40 C41 129.0(9) . . ? C39 C40 S7 112.8(7) . . ? C41 C40 S7 118.2(7) . . ? C42 C41 C40 128.8(9) . . ? C42 C41 S8 110.1(8) . . ? C40 C41 S8 121.1(8) . . ? C41 C42 C43 113.5(10) . . ? C41 C42 H42 123.2 . . ? C43 C42 H42 123.2 . . ? C44 C43 C42 114.1(10) . . ? C44 C43 H43 123.0 . . ? C42 C43 H43 123.0 . . ? C43 C44 C45 128.6(11) . . ? C43 C44 S8 111.1(9) . . ? C45 C44 S8 120.0(9) . . ? C46 C45 C44 114.5(10) . . ? C46 C45 H45A 108.6 . . ? C44 C45 H45A 108.6 . . ? C46 C45 H45B 108.6 . . ? C44 C45 H45B 108.6 . . ? H45A C45 H45B 107.6 . . ? C47 C46 C45 111.2(10) . . ? C47 C46 H46A 109.4 . . ? C45 C46 H46A 109.4 . . ? C47 C46 H46B 109.4 . . ? C45 C46 H46B 109.4 . . ? H46A C46 H46B 108.0 . . ? C46 C47 C48 115.2(10) . . ? C46 C47 H47A 108.5 . . ? C48 C47 H47A 108.5 . . ? C46 C47 H47B 108.5 . . ? C48 C47 H47B 108.5 . . ? H47A C47 H47B 107.5 . . ? C47 C48 C49 112.3(10) . . ? C47 C48 H48A 109.1 . . ? C49 C48 H48A 109.1 . . ? C47 C48 H48B 109.1 . . ? C49 C48 H48B 109.1 . . ? H48A C48 H48B 107.9 . . ? C50 C49 C48 113.4(10) . . ? C50 C49 H49A 108.9 . . ? C48 C49 H49A 108.9 . . ? C50 C49 H49B 108.9 . . ? C48 C49 H49B 108.9 . . ? H49A C49 H49B 107.7 . . ? C49 C50 C51 112.3(10) . . ? C49 C50 H50A 109.1 . . ? C51 C50 H50A 109.1 . . ? C49 C50 H50B 109.1 . . ? C51 C50 H50B 109.1 . . ? H50A C50 H50B 107.9 . . ? C50 C51 C52 113.7(11) . . ? C50 C51 H51A 108.8 . . ? C52 C51 H51A 108.8 . . ? C50 C51 H51B 108.8 . . ? C52 C51 H51B 108.8 . . ? H51A C51 H51B 107.7 . . ? C53 C52 C51 112.0(11) . . ? C53 C52 H52A 109.2 . . ? C51 C52 H52A 109.2 . . ? C53 C52 H52B 109.2 . . ? C51 C52 H52B 109.2 . . ? H52A C52 H52B 107.9 . . ? C52 C53 C54 112.0(11) . . ? C52 C53 H53A 109.2 . . ? C54 C53 H53A 109.2 . . ? C52 C53 H53B 109.2 . . ? C54 C53 H53B 109.2 . . ? H53A C53 H53B 107.9 . . ? C55 C54 C53 112.3(12) . . ? C55 C54 H54A 109.1 . . ? C53 C54 H54A 109.1 . . ? C55 C54 H54B 109.1 . . ? C53 C54 H54B 109.1 . . ? H54A C54 H54B 107.9 . . ? C56 C55 C54 113.0(14) . . ? C56 C55 H55A 109.0 . . ? C54 C55 H55A 109.0 . . ? C56 C55 H55B 109.0 . . ? C54 C55 H55B 109.0 . . ? H55A C55 H55B 107.8 . . ? C55 C56 H56A 109.5 . . ? C55 C56 H56B 109.5 . . ? H56A C56 H56B 109.5 . . ? C55 C56 H56C 109.5 . . ? H56A C56 H56C 109.5 . . ? H56B C56 H56C 109.5 . . ? _diffrn_measured_fraction_theta_max 0.975 _diffrn_reflns_theta_full 25.00 _diffrn_measured_fraction_theta_full 0.975 _refine_diff_density_max 1.065 _refine_diff_density_min -1.565 _refine_diff_density_rms 0.141