data_Compound1 _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C10 H32 O18 S4 Sn5' _chemical_formula_weight 1162.05 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' 'S' 'S' 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'Sn' 'Sn' -0.6537 1.4246 '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 10.3510(5) _cell_length_b 11.2540(6) _cell_length_c 13.8090(6) _cell_angle_alpha 87.615(2) _cell_angle_beta 85.920(2) _cell_angle_gamma 75.266(2) _cell_volume 1551.31(13) _cell_formula_units_Z 2 _cell_measurement_temperature 150(2) _cell_measurement_reflns_used 13448 _cell_measurement_theta_min 2.910 _cell_measurement_theta_max 26.733 _exptl_crystal_description colorless _exptl_crystal_colour block _exptl_crystal_size_max 0.015 _exptl_crystal_size_mid 0.01 _exptl_crystal_size_min 0.01 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 2.488 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1100 _exptl_absorpt_coefficient_mu 4.306 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; [c.f. r.h. blessing, acta cryst. (1995), a51, 33-38] ; _exptl_absorpt_correction_T_min 0.5188 _exptl_absorpt_correction_T_max 0.5703 _exptl_special_details ; ? ; _diffrn_ambient_temperature 150(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator 'horizonally mounted graphite crystal' _diffrn_measurement_device_type '95mm CCD camera on \k-goniostat' _diffrn_measurement_method 'CCD' _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 14353 _diffrn_reflns_av_R_equivalents 0.0000 _diffrn_reflns_av_sigmaI/netI 0.1309 _diffrn_reflns_limit_h_min -12 _diffrn_reflns_limit_h_max 12 _diffrn_reflns_limit_k_min -13 _diffrn_reflns_limit_k_max 13 _diffrn_reflns_limit_l_min -16 _diffrn_reflns_limit_l_max 16 _diffrn_reflns_theta_min 6.29 _diffrn_reflns_theta_max 25.24 _reflns_number_total 14361 _reflns_number_gt 9993 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Collect (Bruker AXS BV, 1997-2004)' _computing_cell_refinement 'HKL Scalepack (Otwinowski & Minor 1997)' _computing_data_reduction 'Denzo & Scalepack (Otwinowski & Minor,1997)' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97/2 (Sheldrick, 1997)' _computing_molecular_graphics 'ORTEX (P.McArdle, 1995)' _computing_publication_material 'SHELXL-97/2 (Sheldrick,1997)' _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. pseudo-merohedral twinning of 180.0 degree rotation about 010 reciprocal lattice direction accounted for in the refinement ; _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^)+(0.0631P)^2^+35.2921P] 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 SHELXL _refine_ls_extinction_coef 0.0028(4) _refine_ls_extinction_expression 'Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^' _refine_ls_number_reflns 14361 _refine_ls_number_parameters 344 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.1191 _refine_ls_R_factor_gt 0.0756 _refine_ls_wR_factor_ref 0.2046 _refine_ls_wR_factor_gt 0.1703 _refine_ls_goodness_of_fit_ref 1.026 _refine_ls_restrained_S_all 1.026 _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 Sn1 Sn 0.20785(8) 1.21385(7) 0.25233(6) 0.0283(2) Uani 1 1 d . . . Sn2 Sn 0.10413(8) 0.92328(7) 0.25049(6) 0.0268(2) Uani 1 1 d . . . Sn3 Sn 0.43568(8) 0.90304(7) 0.24547(6) 0.0265(2) Uani 1 1 d . . . Sn4 Sn 0.30242(8) 0.71763(8) 0.39295(6) 0.0304(2) Uani 1 1 d . . . Sn5 Sn 0.31739(8) 0.72476(8) 0.10510(6) 0.0307(2) Uani 1 1 d . . . S1 S 0.2217(3) 1.1391(3) 0.4925(2) 0.0312(7) Uani 1 1 d . . . S2 S 0.2125(3) 1.1658(3) 0.0119(2) 0.0359(7) Uani 1 1 d . . . S3 S 0.0959(3) 0.6281(3) 0.2546(2) 0.0347(7) Uani 1 1 d . . . S4 S 0.5659(3) 0.5989(3) 0.2446(2) 0.0346(7) Uani 1 1 d . . . O1 O 0.2821(9) 1.1788(8) 0.3979(6) 0.036(2) Uani 1 1 d . . . O2 O 0.0820(9) 1.1454(8) 0.4850(6) 0.038(2) Uani 1 1 d . . . O3 O 0.3009(9) 1.0209(8) 0.5258(6) 0.041(2) Uani 1 1 d . . . O4 O 0.1357(9) 1.2068(9) 0.1060(6) 0.042(2) Uani 1 1 d . . . O5 O 0.3524(9) 1.1552(9) 0.0190(7) 0.043(2) Uani 1 1 d . . . O6 O 0.1813(10) 1.0582(9) -0.0207(7) 0.045(2) Uani 1 1 d . . . O7 O 0.2469(7) 1.0286(7) 0.2479(6) 0.0233(16) Uani 1 1 d . . . O8 O 0.1461(8) 0.8726(7) 0.1048(6) 0.0280(18) Uani 1 1 d . . . O9 O 0.4229(8) 0.8607(8) 0.1003(6) 0.032(2) Uani 1 1 d . . . O10 O 0.4143(7) 0.8485(7) 0.3922(6) 0.0289(18) Uani 1 1 d . . . O11 O 0.1358(8) 0.8707(7) 0.3959(6) 0.0306(19) Uani 1 1 d . . . O12 O 0.2940(8) 0.7906(7) 0.2490(6) 0.0276(17) Uani 1 1 d . . . O13 O 0.0238(8) 0.7640(8) 0.2555(6) 0.033(2) Uani 1 1 d . . . O14 O 0.1916(9) 0.6143(8) 0.1623(6) 0.040(2) Uani 1 1 d . . . O15 O 0.1866(9) 0.6075(7) 0.3422(6) 0.034(2) Uani 1 1 d . . . O16 O 0.5826(9) 0.7293(8) 0.2435(7) 0.042(2) Uani 1 1 d . . . O17 O 0.4731(9) 0.5904(8) 0.3359(6) 0.039(2) Uani 1 1 d . . . O18 O 0.4821(8) 0.5963(8) 0.1579(6) 0.034(2) Uani 1 1 d . . . C1 C 0.3606(15) 1.2997(13) 0.2128(11) 0.046(3) Uani 1 1 d . . . H1A H 0.3936 1.3253 0.2713 0.069 Uiso 1 1 calc R . . H1B H 0.3260 1.3720 0.1713 0.069 Uiso 1 1 calc R . . H1C H 0.4340 1.2422 0.1772 0.069 Uiso 1 1 calc R . . C2 C 0.0161(14) 1.3142(13) 0.2959(11) 0.044(3) Uani 1 1 d . . . H2A H -0.0300 1.3537 0.2389 0.065 Uiso 1 1 calc R . . H2B H 0.0219 1.3772 0.3411 0.065 Uiso 1 1 calc R . . H2C H -0.0339 1.2590 0.3281 0.065 Uiso 1 1 calc R . . C3 C 0.2360(13) 1.2475(13) 0.5779(10) 0.040(3) Uani 1 1 d . . . H3A H 0.1992 1.2257 0.6424 0.048 Uiso 1 1 calc R . . H3B H 0.3318 1.2440 0.5832 0.048 Uiso 1 1 calc R . . C4 C 0.1622(16) 1.3775(13) 0.5489(11) 0.049(4) Uani 1 1 d . . . H4A H 0.1986 1.3994 0.4852 0.074 Uiso 1 1 calc R . . H4B H 0.1735 1.4348 0.5972 0.074 Uiso 1 1 calc R . . H4C H 0.0667 1.3820 0.5458 0.074 Uiso 1 1 calc R . . C5 C 0.1546(16) 1.2846(13) -0.0728(10) 0.044(3) Uani 1 1 d . . . H5A H 0.2013 1.2616 -0.1369 0.053 Uiso 1 1 calc R . . H5B H 0.0578 1.2939 -0.0791 0.053 Uiso 1 1 calc R . . C6 C 0.1754(15) 1.4028(14) -0.0459(11) 0.049(4) Uani 1 1 d . . . H6A H 0.1222 1.4302 0.0143 0.073 Uiso 1 1 calc R . . H6B H 0.1476 1.4639 -0.0980 0.073 Uiso 1 1 calc R . . H6C H 0.2704 1.3932 -0.0362 0.073 Uiso 1 1 calc R . . C7 C -0.0820(13) 1.0501(13) 0.2452(15) 0.058(5) Uani 1 1 d . . . H7A H -0.1219 1.0665 0.3114 0.087 Uiso 1 1 calc R . . H7B H -0.1410 1.0165 0.2079 0.087 Uiso 1 1 calc R . . H7C H -0.0704 1.1268 0.2140 0.087 Uiso 1 1 calc R . . C8 C 0.5714(14) 1.0084(14) 0.2396(11) 0.044(3) Uani 1 1 d . . . H8A H 0.5390 1.0776 0.2832 0.067 Uiso 1 1 calc R . . H8B H 0.5823 1.0396 0.1730 0.067 Uiso 1 1 calc R . . H8C H 0.6577 0.9582 0.2597 0.067 Uiso 1 1 calc R . . C9 C 0.3085(14) 0.6554(14) 0.5385(10) 0.042(3) Uani 1 1 d . . . H9A H 0.3596 0.6998 0.5739 0.063 Uiso 1 1 calc R . . H9B H 0.3516 0.5672 0.5413 0.063 Uiso 1 1 calc R . . H9C H 0.2171 0.6703 0.5681 0.063 Uiso 1 1 calc R . . C10 C 0.3350(18) 0.6709(16) -0.0392(11) 0.057(4) Uani 1 1 d . . . H10A H 0.4291 0.6323 -0.0577 0.086 Uiso 1 1 calc R . . H10B H 0.3032 0.7432 -0.0813 0.086 Uiso 1 1 calc R . . H10C H 0.2812 0.6121 -0.0462 0.086 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 Sn1 0.0271(4) 0.0301(4) 0.0277(4) -0.0031(3) 0.0048(3) -0.0087(3) Sn2 0.0209(4) 0.0317(4) 0.0293(4) -0.0037(3) 0.0010(3) -0.0093(3) Sn3 0.0210(4) 0.0317(4) 0.0272(4) -0.0048(3) 0.0019(3) -0.0078(3) Sn4 0.0284(4) 0.0332(5) 0.0284(4) -0.0005(3) 0.0020(3) -0.0067(3) Sn5 0.0321(5) 0.0330(5) 0.0287(4) -0.0084(3) 0.0031(3) -0.0114(3) S1 0.0293(15) 0.0371(16) 0.0284(15) -0.0086(13) 0.0031(13) -0.0106(13) S2 0.0318(16) 0.0495(19) 0.0268(16) 0.0018(14) 0.0029(13) -0.0129(14) S3 0.0352(17) 0.0347(16) 0.0383(18) -0.0078(14) 0.0049(14) -0.0172(13) S4 0.0315(16) 0.0303(15) 0.0366(17) -0.0009(13) 0.0055(14) 0.0001(12) O1 0.035(5) 0.047(5) 0.027(4) -0.006(4) 0.007(4) -0.016(4) O2 0.038(5) 0.043(5) 0.036(5) 0.002(4) -0.004(4) -0.017(4) O3 0.045(5) 0.044(5) 0.030(5) -0.006(4) 0.000(4) -0.002(4) O4 0.047(6) 0.057(6) 0.021(4) 0.000(4) 0.007(4) -0.016(4) O5 0.039(5) 0.054(6) 0.034(5) 0.007(4) -0.001(4) -0.011(4) O6 0.060(6) 0.047(6) 0.032(5) 0.010(4) -0.005(4) -0.023(5) O7 0.013(3) 0.031(4) 0.027(4) -0.004(3) 0.004(3) -0.010(3) O8 0.030(4) 0.033(4) 0.028(4) -0.005(3) -0.006(3) -0.018(3) O9 0.022(4) 0.044(5) 0.031(4) -0.007(4) -0.011(4) -0.006(4) O10 0.021(4) 0.035(4) 0.029(4) -0.001(4) -0.007(3) -0.003(3) O11 0.025(4) 0.035(4) 0.034(5) -0.004(4) 0.007(4) -0.013(3) O12 0.029(4) 0.030(4) 0.027(4) -0.007(3) 0.000(3) -0.013(3) O13 0.031(4) 0.040(5) 0.033(5) -0.015(4) 0.002(4) -0.018(4) O14 0.043(5) 0.044(5) 0.035(5) -0.012(4) 0.010(4) -0.018(4) O15 0.037(5) 0.029(4) 0.040(5) 0.002(4) -0.006(4) -0.014(4) O16 0.045(5) 0.028(4) 0.046(5) -0.010(4) 0.005(4) 0.002(4) O17 0.042(5) 0.036(5) 0.032(5) 0.012(4) 0.009(4) -0.001(4) O18 0.029(4) 0.036(5) 0.037(5) -0.002(4) -0.001(4) -0.008(4) C1 0.049(8) 0.045(8) 0.048(8) -0.007(7) 0.004(7) -0.020(6) C2 0.050(8) 0.041(8) 0.042(8) -0.004(6) 0.010(7) -0.018(6) C3 0.033(7) 0.050(8) 0.039(7) -0.007(6) -0.005(6) -0.012(6) C4 0.058(9) 0.038(8) 0.048(9) -0.008(7) 0.008(7) -0.010(7) C5 0.056(9) 0.038(7) 0.037(7) 0.007(6) -0.007(7) -0.009(6) C6 0.043(8) 0.050(9) 0.049(9) 0.006(7) 0.007(7) -0.008(6) C7 0.023(7) 0.040(8) 0.113(14) -0.006(9) -0.026(8) -0.006(6) C8 0.035(7) 0.054(9) 0.046(8) -0.007(7) -0.005(6) -0.015(6) C9 0.032(7) 0.048(8) 0.040(8) 0.001(6) -0.002(6) 0.000(6) C10 0.085(12) 0.062(10) 0.038(8) -0.018(7) 0.027(8) -0.050(9) _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 Sn1 O7 2.022(7) . ? Sn1 C2 2.079(13) . ? Sn1 C1 2.084(15) . ? Sn1 O1 2.188(9) . ? Sn1 O4 2.215(9) . ? Sn2 C7 2.090(12) . ? Sn2 O11 2.094(8) . ? Sn2 O8 2.099(8) . ? Sn2 O7 2.114(8) . ? Sn2 O12 2.144(8) . ? Sn2 O13 2.156(9) . ? Sn3 C8 2.051(15) . ? Sn3 O7 2.100(7) . ? Sn3 O9 2.101(8) . ? Sn3 O10 2.105(8) . ? Sn3 O16 2.150(8) . ? Sn3 O12 2.164(8) . ? Sn4 O10 2.092(9) . ? Sn4 O17 2.098(8) . ? Sn4 O15 2.100(9) . ? Sn4 C9 2.100(14) . ? Sn4 O11 2.105(8) . ? Sn4 O12 2.118(8) . ? Sn5 C10 2.088(14) . ? Sn5 O18 2.089(8) . ? Sn5 O9 2.090(9) . ? Sn5 O8 2.100(8) . ? Sn5 O14 2.111(10) . ? Sn5 O12 2.126(8) . ? S1 O2 1.441(9) . ? S1 O3 1.450(9) . ? S1 O1 1.507(9) . ? S1 C3 1.771(14) . ? S2 O6 1.429(11) . ? S2 O5 1.433(10) . ? S2 O4 1.500(8) . ? S2 C5 1.753(14) . ? S3 O13 1.523(9) . ? S3 O14 1.546(9) . ? S3 O15 1.557(9) . ? S4 O16 1.520(10) . ? S4 O18 1.534(9) . ? S4 O17 1.544(9) . ? C1 H1A 0.9800 . ? C1 H1B 0.9800 . ? C1 H1C 0.9800 . ? C2 H2A 0.9800 . ? C2 H2B 0.9800 . ? C2 H2C 0.9800 . ? C3 C4 1.520(19) . ? C3 H3A 0.9900 . ? C3 H3B 0.9900 . ? C4 H4A 0.9800 . ? C4 H4B 0.9800 . ? C4 H4C 0.9800 . ? C5 C6 1.47(2) . ? C5 H5A 0.9900 . ? C5 H5B 0.9900 . ? C6 H6A 0.9800 . ? C6 H6B 0.9800 . ? C6 H6C 0.9800 . ? C7 H7A 0.9800 . ? C7 H7B 0.9800 . ? C7 H7C 0.9800 . ? C8 H8A 0.9800 . ? C8 H8B 0.9800 . ? C8 H8C 0.9800 . ? C9 H9A 0.9800 . ? C9 H9B 0.9800 . ? C9 H9C 0.9800 . ? C10 H10A 0.9800 . ? C10 H10B 0.9800 . ? C10 H10C 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 O7 Sn1 C2 119.2(5) . . ? O7 Sn1 C1 119.3(4) . . ? C2 Sn1 C1 121.5(6) . . ? O7 Sn1 O1 84.2(3) . . ? C2 Sn1 O1 96.4(5) . . ? C1 Sn1 O1 89.3(5) . . ? O7 Sn1 O4 83.6(3) . . ? C2 Sn1 O4 88.0(5) . . ? C1 Sn1 O4 98.1(5) . . ? O1 Sn1 O4 167.8(3) . . ? C7 Sn2 O11 108.2(6) . . ? C7 Sn2 O8 102.0(6) . . ? O11 Sn2 O8 146.3(3) . . ? C7 Sn2 O7 105.8(5) . . ? O11 Sn2 O7 91.3(3) . . ? O8 Sn2 O7 94.6(3) . . ? C7 Sn2 O12 177.3(6) . . ? O11 Sn2 O12 74.2(3) . . ? O8 Sn2 O12 75.3(3) . . ? O7 Sn2 O12 75.2(3) . . ? C7 Sn2 O13 94.8(5) . . ? O11 Sn2 O13 82.0(3) . . ? O8 Sn2 O13 80.9(3) . . ? O7 Sn2 O13 159.3(3) . . ? O12 Sn2 O13 84.2(3) . . ? C8 Sn3 O7 105.4(4) . . ? C8 Sn3 O9 104.7(5) . . ? O7 Sn3 O9 91.8(3) . . ? C8 Sn3 O10 105.9(5) . . ? O7 Sn3 O10 94.0(3) . . ? O9 Sn3 O10 146.1(4) . . ? C8 Sn3 O16 95.5(5) . . ? O7 Sn3 O16 159.0(3) . . ? O9 Sn3 O16 82.2(3) . . ? O10 Sn3 O16 80.6(3) . . ? C8 Sn3 O12 178.9(5) . . ? O7 Sn3 O12 75.1(3) . . ? O9 Sn3 O12 74.3(3) . . ? O10 Sn3 O12 75.0(3) . . ? O16 Sn3 O12 84.0(3) . . ? O10 Sn4 O17 89.0(3) . . ? O10 Sn4 O15 159.7(3) . . ? O17 Sn4 O15 88.1(4) . . ? O10 Sn4 C9 101.5(5) . . ? O17 Sn4 C9 98.6(4) . . ? O15 Sn4 C9 98.9(5) . . ? O10 Sn4 O11 84.7(3) . . ? O17 Sn4 O11 158.2(3) . . ? O15 Sn4 O11 90.6(3) . . ? C9 Sn4 O11 103.1(4) . . ? O10 Sn4 O12 76.2(3) . . ? O17 Sn4 O12 83.7(3) . . ? O15 Sn4 O12 83.4(3) . . ? C9 Sn4 O12 176.8(5) . . ? O11 Sn4 O12 74.5(3) . . ? C10 Sn5 O18 99.6(6) . . ? C10 Sn5 O9 102.9(5) . . ? O18 Sn5 O9 90.5(3) . . ? C10 Sn5 O8 101.3(6) . . ? O18 Sn5 O8 159.1(3) . . ? O9 Sn5 O8 85.0(3) . . ? C10 Sn5 O14 98.3(5) . . ? O18 Sn5 O14 89.5(4) . . ? O9 Sn5 O14 158.5(3) . . ? O8 Sn5 O14 87.4(3) . . ? C10 Sn5 O12 176.5(6) . . ? O18 Sn5 O12 83.4(3) . . ? O9 Sn5 O12 75.3(3) . . ? O8 Sn5 O12 75.7(3) . . ? O14 Sn5 O12 83.4(3) . . ? O2 S1 O3 114.6(6) . . ? O2 S1 O1 110.7(5) . . ? O3 S1 O1 110.8(5) . . ? O2 S1 C3 108.8(6) . . ? O3 S1 C3 106.3(6) . . ? O1 S1 C3 105.1(6) . . ? O6 S2 O5 114.7(6) . . ? O6 S2 O4 110.7(6) . . ? O5 S2 O4 110.7(6) . . ? O6 S2 C5 107.3(7) . . ? O5 S2 C5 107.3(7) . . ? O4 S2 C5 105.6(6) . . ? O13 S3 O14 104.5(5) . . ? O13 S3 O15 105.1(5) . . ? O14 S3 O15 106.1(5) . . ? O16 S4 O18 104.6(5) . . ? O16 S4 O17 104.7(5) . . ? O18 S4 O17 105.6(5) . . ? S1 O1 Sn1 132.3(5) . . ? S2 O4 Sn1 130.1(6) . . ? Sn1 O7 Sn3 127.0(4) . . ? Sn1 O7 Sn2 126.5(3) . . ? Sn3 O7 Sn2 106.5(3) . . ? Sn2 O8 Sn5 105.2(3) . . ? Sn5 O9 Sn3 105.9(4) . . ? Sn4 O10 Sn3 105.2(3) . . ? Sn2 O11 Sn4 105.8(3) . . ? Sn4 O12 Sn5 138.2(4) . . ? Sn4 O12 Sn2 103.6(3) . . ? Sn5 O12 Sn2 102.7(3) . . ? Sn4 O12 Sn3 102.3(3) . . ? Sn5 O12 Sn3 102.5(3) . . ? Sn2 O12 Sn3 103.2(3) . . ? S3 O13 Sn2 129.9(5) . . ? S3 O14 Sn5 130.8(5) . . ? S3 O15 Sn4 130.4(5) . . ? S4 O16 Sn3 130.6(6) . . ? S4 O17 Sn4 130.6(5) . . ? S4 O18 Sn5 131.5(5) . . ? Sn1 C1 H1A 109.5 . . ? Sn1 C1 H1B 109.5 . . ? H1A C1 H1B 109.5 . . ? Sn1 C1 H1C 109.5 . . ? H1A C1 H1C 109.5 . . ? H1B C1 H1C 109.5 . . ? Sn1 C2 H2A 109.5 . . ? Sn1 C2 H2B 109.5 . . ? H2A C2 H2B 109.5 . . ? Sn1 C2 H2C 109.5 . . ? H2A C2 H2C 109.5 . . ? H2B C2 H2C 109.5 . . ? C4 C3 S1 111.8(10) . . ? C4 C3 H3A 109.3 . . ? S1 C3 H3A 109.3 . . ? C4 C3 H3B 109.3 . . ? S1 C3 H3B 109.3 . . ? H3A C3 H3B 107.9 . . ? C3 C4 H4A 109.5 . . ? C3 C4 H4B 109.5 . . ? H4A C4 H4B 109.5 . . ? C3 C4 H4C 109.5 . . ? H4A C4 H4C 109.5 . . ? H4B C4 H4C 109.5 . . ? C6 C5 S2 113.1(11) . . ? C6 C5 H5A 109.0 . . ? S2 C5 H5A 109.0 . . ? C6 C5 H5B 109.0 . . ? S2 C5 H5B 109.0 . . ? H5A C5 H5B 107.8 . . ? C5 C6 H6A 109.5 . . ? C5 C6 H6B 109.5 . . ? H6A C6 H6B 109.5 . . ? C5 C6 H6C 109.5 . . ? H6A C6 H6C 109.5 . . ? H6B C6 H6C 109.5 . . ? Sn2 C7 H7A 109.5 . . ? Sn2 C7 H7B 109.5 . . ? H7A C7 H7B 109.5 . . ? Sn2 C7 H7C 109.5 . . ? H7A C7 H7C 109.5 . . ? H7B C7 H7C 109.5 . . ? Sn3 C8 H8A 109.5 . . ? Sn3 C8 H8B 109.5 . . ? H8A C8 H8B 109.5 . . ? Sn3 C8 H8C 109.5 . . ? H8A C8 H8C 109.5 . . ? H8B C8 H8C 109.5 . . ? Sn4 C9 H9A 109.5 . . ? Sn4 C9 H9B 109.5 . . ? H9A C9 H9B 109.5 . . ? Sn4 C9 H9C 109.5 . . ? H9A C9 H9C 109.5 . . ? H9B C9 H9C 109.5 . . ? Sn5 C10 H10A 109.5 . . ? Sn5 C10 H10B 109.5 . . ? H10A C10 H10B 109.5 . . ? Sn5 C10 H10C 109.5 . . ? H10A C10 H10C 109.5 . . ? H10B C10 H10C 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 O2 S1 O1 Sn1 -11.0(8) . . . . ? O3 S1 O1 Sn1 117.2(7) . . . . ? C3 S1 O1 Sn1 -128.3(7) . . . . ? O7 Sn1 O1 S1 -74.3(7) . . . . ? C2 Sn1 O1 S1 44.5(8) . . . . ? C1 Sn1 O1 S1 166.2(8) . . . . ? O4 Sn1 O1 S1 -66.3(17) . . . . ? O6 S2 O4 Sn1 114.5(8) . . . . ? O5 S2 O4 Sn1 -14.0(10) . . . . ? C5 S2 O4 Sn1 -129.7(8) . . . . ? O7 Sn1 O4 S2 -71.1(8) . . . . ? C2 Sn1 O4 S2 169.2(9) . . . . ? C1 Sn1 O4 S2 47.7(9) . . . . ? O1 Sn1 O4 S2 -79.1(18) . . . . ? C2 Sn1 O7 Sn3 -161.6(6) . . . . ? C1 Sn1 O7 Sn3 18.6(8) . . . . ? O1 Sn1 O7 Sn3 -67.4(5) . . . . ? O4 Sn1 O7 Sn3 114.3(5) . . . . ? C2 Sn1 O7 Sn2 15.8(7) . . . . ? C1 Sn1 O7 Sn2 -164.0(6) . . . . ? O1 Sn1 O7 Sn2 110.0(5) . . . . ? O4 Sn1 O7 Sn2 -68.3(5) . . . . ? C8 Sn3 O7 Sn1 -3.5(7) . . . . ? O9 Sn3 O7 Sn1 -109.3(5) . . . . ? O10 Sn3 O7 Sn1 104.2(5) . . . . ? O16 Sn3 O7 Sn1 178.1(7) . . . . ? O12 Sn3 O7 Sn1 177.4(5) . . . . ? C8 Sn3 O7 Sn2 178.6(5) . . . . ? O9 Sn3 O7 Sn2 72.8(4) . . . . ? O10 Sn3 O7 Sn2 -73.7(4) . . . . ? O16 Sn3 O7 Sn2 0.3(11) . . . . ? O12 Sn3 O7 Sn2 -0.4(3) . . . . ? C7 Sn2 O7 Sn1 5.2(8) . . . . ? O11 Sn2 O7 Sn1 -104.2(5) . . . . ? O8 Sn2 O7 Sn1 109.0(5) . . . . ? O12 Sn2 O7 Sn1 -177.5(5) . . . . ? O13 Sn2 O7 Sn1 -174.5(6) . . . . ? C7 Sn2 O7 Sn3 -177.0(6) . . . . ? O11 Sn2 O7 Sn3 73.6(4) . . . . ? O8 Sn2 O7 Sn3 -73.1(4) . . . . ? O12 Sn2 O7 Sn3 0.4(3) . . . . ? O13 Sn2 O7 Sn3 3.3(10) . . . . ? C7 Sn2 O8 Sn5 -171.5(5) . . . . ? O11 Sn2 O8 Sn5 -18.1(7) . . . . ? O7 Sn2 O8 Sn5 81.3(4) . . . . ? O12 Sn2 O8 Sn5 7.9(3) . . . . ? O13 Sn2 O8 Sn5 -78.4(4) . . . . ? C10 Sn5 O8 Sn2 173.8(5) . . . . ? O18 Sn5 O8 Sn2 -5.9(11) . . . . ? O9 Sn5 O8 Sn2 -84.0(4) . . . . ? O14 Sn5 O8 Sn2 75.9(4) . . . . ? O12 Sn5 O8 Sn2 -8.0(3) . . . . ? C10 Sn5 O9 Sn3 -171.9(6) . . . . ? O18 Sn5 O9 Sn3 -71.9(4) . . . . ? O8 Sn5 O9 Sn3 87.7(3) . . . . ? O14 Sn5 O9 Sn3 18.0(10) . . . . ? O12 Sn5 O9 Sn3 11.2(3) . . . . ? C8 Sn3 O9 Sn5 168.6(5) . . . . ? O7 Sn3 O9 Sn5 -85.0(3) . . . . ? O10 Sn3 O9 Sn5 14.8(7) . . . . ? O16 Sn3 O9 Sn5 74.9(4) . . . . ? O12 Sn3 O9 Sn5 -11.0(3) . . . . ? O17 Sn4 O10 Sn3 74.8(3) . . . . ? O15 Sn4 O10 Sn3 -7.0(10) . . . . ? C9 Sn4 O10 Sn3 173.3(4) . . . . ? O11 Sn4 O10 Sn3 -84.3(3) . . . . ? O12 Sn4 O10 Sn3 -9.0(3) . . . . ? C8 Sn3 O10 Sn4 -170.5(4) . . . . ? O7 Sn3 O10 Sn4 82.2(3) . . . . ? O9 Sn3 O10 Sn4 -16.8(6) . . . . ? O16 Sn3 O10 Sn4 -77.4(4) . . . . ? O12 Sn3 O10 Sn4 8.9(3) . . . . ? C7 Sn2 O11 Sn4 168.2(5) . . . . ? O8 Sn2 O11 Sn4 15.7(8) . . . . ? O7 Sn2 O11 Sn4 -84.7(4) . . . . ? O12 Sn2 O11 Sn4 -10.5(3) . . . . ? O13 Sn2 O11 Sn4 75.7(4) . . . . ? O10 Sn4 O11 Sn2 87.8(4) . . . . ? O17 Sn4 O11 Sn2 13.9(12) . . . . ? O15 Sn4 O11 Sn2 -72.4(4) . . . . ? C9 Sn4 O11 Sn2 -171.7(5) . . . . ? O12 Sn4 O11 Sn2 10.6(3) . . . . ? O10 Sn4 O12 Sn5 133.8(6) . . . . ? O17 Sn4 O12 Sn5 43.3(6) . . . . ? O15 Sn4 O12 Sn5 -45.5(6) . . . . ? C9 Sn4 O12 Sn5 179(100) . . . . ? O11 Sn4 O12 Sn5 -137.9(7) . . . . ? O10 Sn4 O12 Sn2 -98.5(3) . . . . ? O17 Sn4 O12 Sn2 171.0(4) . . . . ? O15 Sn4 O12 Sn2 82.2(4) . . . . ? C9 Sn4 O12 Sn2 -54(8) . . . . ? O11 Sn4 O12 Sn2 -10.2(3) . . . . ? O10 Sn4 O12 Sn3 8.6(3) . . . . ? O17 Sn4 O12 Sn3 -81.9(4) . . . . ? O15 Sn4 O12 Sn3 -170.7(3) . . . . ? C9 Sn4 O12 Sn3 54(8) . . . . ? O11 Sn4 O12 Sn3 96.9(4) . . . . ? C10 Sn5 O12 Sn4 166(8) . . . . ? O18 Sn5 O12 Sn4 -43.6(6) . . . . ? O9 Sn5 O12 Sn4 -135.8(7) . . . . ? O8 Sn5 O12 Sn4 135.7(7) . . . . ? O14 Sn5 O12 Sn4 46.7(6) . . . . ? C10 Sn5 O12 Sn2 38(9) . . . . ? O18 Sn5 O12 Sn2 -171.5(4) . . . . ? O9 Sn5 O12 Sn2 96.2(4) . . . . ? O8 Sn5 O12 Sn2 7.7(3) . . . . ? O14 Sn5 O12 Sn2 -81.3(4) . . . . ? C10 Sn5 O12 Sn3 -69(9) . . . . ? O18 Sn5 O12 Sn3 81.6(4) . . . . ? O9 Sn5 O12 Sn3 -10.7(3) . . . . ? O8 Sn5 O12 Sn3 -99.2(4) . . . . ? O14 Sn5 O12 Sn3 171.8(4) . . . . ? C7 Sn2 O12 Sn4 -142(11) . . . . ? O11 Sn2 O12 Sn4 10.3(3) . . . . ? O8 Sn2 O12 Sn4 -155.0(4) . . . . ? O7 Sn2 O12 Sn4 106.0(4) . . . . ? O13 Sn2 O12 Sn4 -72.9(4) . . . . ? C7 Sn2 O12 Sn5 5(12) . . . . ? O11 Sn2 O12 Sn5 157.6(4) . . . . ? O8 Sn2 O12 Sn5 -7.7(3) . . . . ? O7 Sn2 O12 Sn5 -106.7(4) . . . . ? O13 Sn2 O12 Sn5 74.4(4) . . . . ? C7 Sn2 O12 Sn3 111(11) . . . . ? O11 Sn2 O12 Sn3 -96.1(4) . . . . ? O8 Sn2 O12 Sn3 98.6(4) . . . . ? O7 Sn2 O12 Sn3 -0.4(3) . . . . ? O13 Sn2 O12 Sn3 -179.3(4) . . . . ? C8 Sn3 O12 Sn4 137(26) . . . . ? O7 Sn3 O12 Sn4 -107.0(3) . . . . ? O9 Sn3 O12 Sn4 156.8(4) . . . . ? O10 Sn3 O12 Sn4 -8.6(3) . . . . ? O16 Sn3 O12 Sn4 73.2(3) . . . . ? C8 Sn3 O12 Sn5 -10(26) . . . . ? O7 Sn3 O12 Sn5 106.9(4) . . . . ? O9 Sn3 O12 Sn5 10.7(3) . . . . ? O10 Sn3 O12 Sn5 -154.8(4) . . . . ? O16 Sn3 O12 Sn5 -72.9(4) . . . . ? C8 Sn3 O12 Sn2 -116(26) . . . . ? O7 Sn3 O12 Sn2 0.4(3) . . . . ? O9 Sn3 O12 Sn2 -95.8(4) . . . . ? O10 Sn3 O12 Sn2 98.7(3) . . . . ? O16 Sn3 O12 Sn2 -179.4(4) . . . . ? O14 S3 O13 Sn2 -55.2(7) . . . . ? O15 S3 O13 Sn2 56.3(7) . . . . ? C7 Sn2 O13 S3 176.1(8) . . . . ? O11 Sn2 O13 S3 -76.2(6) . . . . ? O8 Sn2 O13 S3 74.7(6) . . . . ? O7 Sn2 O13 S3 -4.2(13) . . . . ? O12 Sn2 O13 S3 -1.4(6) . . . . ? O13 S3 O14 Sn5 43.5(8) . . . . ? O15 S3 O14 Sn5 -67.3(8) . . . . ? C10 Sn5 O14 S3 -157.7(9) . . . . ? O18 Sn5 O14 S3 102.7(7) . . . . ? O9 Sn5 O14 S3 12.6(14) . . . . ? O8 Sn5 O14 S3 -56.7(7) . . . . ? O12 Sn5 O14 S3 19.2(7) . . . . ? O13 S3 O15 Sn4 -40.5(7) . . . . ? O14 S3 O15 Sn4 69.8(7) . . . . ? O10 Sn4 O15 S3 -24.3(13) . . . . ? O17 Sn4 O15 S3 -106.3(7) . . . . ? C9 Sn4 O15 S3 155.4(7) . . . . ? O11 Sn4 O15 S3 52.0(7) . . . . ? O12 Sn4 O15 S3 -22.3(6) . . . . ? O18 S4 O16 Sn3 55.3(8) . . . . ? O17 S4 O16 Sn3 -55.6(8) . . . . ? C8 Sn3 O16 S4 -179.0(8) . . . . ? O7 Sn3 O16 S4 -0.7(15) . . . . ? O9 Sn3 O16 S4 -74.9(7) . . . . ? O10 Sn3 O16 S4 75.7(7) . . . . ? O12 Sn3 O16 S4 0.0(7) . . . . ? O16 S4 O17 Sn4 40.9(9) . . . . ? O18 S4 O17 Sn4 -69.2(9) . . . . ? O10 Sn4 O17 S4 -54.1(8) . . . . ? O15 Sn4 O17 S4 105.7(8) . . . . ? C9 Sn4 O17 S4 -155.6(9) . . . . ? O11 Sn4 O17 S4 18.9(16) . . . . ? O12 Sn4 O17 S4 22.1(8) . . . . ? O16 S4 O18 Sn5 -40.8(8) . . . . ? O17 S4 O18 Sn5 69.4(8) . . . . ? C10 Sn5 O18 S4 156.2(8) . . . . ? O9 Sn5 O18 S4 53.1(7) . . . . ? O8 Sn5 O18 S4 -24.1(15) . . . . ? O14 Sn5 O18 S4 -105.5(7) . . . . ? O12 Sn5 O18 S4 -22.1(7) . . . . ? O2 S1 C3 C4 -58.7(12) . . . . ? O3 S1 C3 C4 177.4(10) . . . . ? O1 S1 C3 C4 59.9(11) . . . . ? O6 S2 C5 C6 177.6(10) . . . . ? O5 S2 C5 C6 -58.6(12) . . . . ? O4 S2 C5 C6 59.5(12) . . . . ? _diffrn_measured_fraction_theta_max 0.956 _diffrn_reflns_theta_full 25.24 _diffrn_measured_fraction_theta_full 0.956 _refine_diff_density_max 1.440 _refine_diff_density_min -1.199 _refine_diff_density_rms 0.269 #===END data_compound2 _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'C36 H86 O10 S2 Sn4' _chemical_formula_sum 'C36 H86 O10 S2 Sn4' _chemical_formula_weight 1217.93 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' 'S' 'S' 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'Sn' 'Sn' -0.6537 1.4246 '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 1 21/a 1' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, y+1/2, -z' '-x, -y, -z' 'x-1/2, -y-1/2, z' _cell_length_a 18.5182(11) _cell_length_b 12.3375(6) _cell_length_c 22.0960(14) _cell_angle_alpha 90.00 _cell_angle_beta 93.224(3) _cell_angle_gamma 90.00 _cell_volume 5040.2(5) _cell_formula_units_Z 4 _cell_measurement_temperature 150(2) _cell_measurement_reflns_used 700126 _cell_measurement_theta_min 2.910 _cell_measurement_theta_max 25.028 _exptl_crystal_description plate _exptl_crystal_colour colourless _exptl_crystal_size_max 0.30 _exptl_crystal_size_mid 0.30 _exptl_crystal_size_min 0.02 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.605 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 2456 _exptl_absorpt_coefficient_mu 2.087 _exptl_absorpt_correction_type 'multi-scan' _exptl_absorpt_correction_T_min 0.5733 _exptl_absorpt_correction_T_max 0.9595 _exptl_absorpt_process_details ; multi-scan from symmetry-related measurements Sortav (Blessing 1995) ; _exptl_special_details ; ? ; _diffrn_ambient_temperature 150(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 'Nonius Kappa CCD' _diffrn_measurement_method '2010 0.3 degree images with \f and \w scans' _diffrn_standards_number 0 _diffrn_standards_decay_% 0 _diffrn_reflns_number 37180 _diffrn_reflns_av_R_equivalents 0.1299 _diffrn_reflns_av_sigmaI/netI 0.1171 _diffrn_reflns_limit_h_min -21 _diffrn_reflns_limit_h_max 21 _diffrn_reflns_limit_k_min -14 _diffrn_reflns_limit_k_max 14 _diffrn_reflns_limit_l_min -26 _diffrn_reflns_limit_l_max 26 _diffrn_reflns_theta_min 2.94 _diffrn_reflns_theta_max 25.15 _reflns_number_total 8291 _reflns_number_gt 4788 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Collect (Nonius BV, 1997-2000)' _computing_cell_refinement 'HKL Scalepack (Otwinski & Minor, 1997)' _computing_data_reduction ; DENZO-SCALEPACK Z. Otwinowski and W. Minor, " Processing of X-ray Diffraction Data Collected in Oscillation Mode ", Methods in Enzymology, Volume 276: Macromolecular Crystallography, part A, p.307-326, 1997,C.W. Carter, Jr. & R. M. Sweet, Eds., Academic Press. ; _computing_structure_solution ; SIR97- Altomare A., Burla M.C., Camalli M., Cascarano G.L., Giacovazzo C. , Guagliardi A., Moliterni A.G.G., Polidori G.,Spagna R. (1999) J. Appl. Cryst. 32, 115-119 ; _computing_structure_refinement ; SHELXL97 -Program for Crystal Structure Analysis (Release 97-2). Sheldrick, G.M., Instit\"ut f\"ur Anorganische Chemie der Universit\"at, Tammanstrasse 4, D-3400 G\"ottingen, Germany, 1998 ; _computing_molecular_graphics 'ORTEP3 for Windows - Farrugia, L. J. J. Appl. Crystallogr. 1997, 30, 565' _computing_publication_material ; 'WinGX publication routines, Farrugia, L. J., J. Appl. Crystallogr., 1999, 32, 837-838 ; _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^)+(0.0801P)^2^+7.1552P] 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 8291 _refine_ls_number_parameters 490 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.1557 _refine_ls_R_factor_gt 0.0764 _refine_ls_wR_factor_ref 0.1693 _refine_ls_wR_factor_gt 0.1458 _refine_ls_goodness_of_fit_ref 1.064 _refine_ls_restrained_S_all 1.064 _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 Sn1 Sn 0.62890(4) -0.02529(6) 0.24957(3) 0.0374(2) Uani 1 1 d . . . Sn2 Sn 0.49462(4) 0.13506(6) 0.29048(3) 0.0320(2) Uani 1 1 d . . . Sn3 Sn 0.42138(4) -0.09718(6) 0.24037(3) 0.0350(2) Uani 1 1 d . A . Sn4 Sn 0.29027(3) 0.06231(6) 0.28865(3) 0.0344(2) Uani 1 1 d . C . O10 O 0.6102(3) 0.1285(5) 0.2886(3) 0.0413(19) Uani 1 1 d . . . H10 H 0.6447 0.1816 0.3019 0.050 Uiso 1 1 calc R . . O20 O 0.5199(3) -0.0079(5) 0.2491(3) 0.0353(17) Uani 1 1 d . . . O30 O 0.3940(3) 0.0554(5) 0.2694(3) 0.0306(16) Uani 1 1 d . . . O40 O 0.3056(4) -0.0942(6) 0.2549(4) 0.051(2) Uani 1 1 d . . . H40 H 0.2709 -0.1501 0.2478 0.061 Uiso 1 1 calc R . . S1 S 0.63057(14) -0.2913(2) 0.19800(13) 0.0399(7) Uani 1 1 d . . . O1 O 0.5886(4) -0.1900(6) 0.2029(3) 0.048(2) Uani 1 1 d . . . O2 O 0.6118(4) -0.3734(6) 0.2407(4) 0.056(2) Uani 1 1 d . . . O3 O 0.7072(3) -0.2691(6) 0.1978(3) 0.047(2) Uani 1 1 d . . . S2 S 0.28777(14) 0.3278(2) 0.33083(14) 0.0441(8) Uani 1 1 d . . . O4 O 0.3321(3) 0.2330(6) 0.3159(3) 0.0389(18) Uani 1 1 d . . . O5 O 0.2250(4) 0.2948(7) 0.3617(3) 0.057(2) Uani 1 1 d . . . O6 O 0.2729(4) 0.3976(6) 0.2791(4) 0.065(3) Uani 1 1 d . . . C1 C 0.6624(6) 0.0256(9) 0.1629(5) 0.051(3) Uani 1 1 d . . . H1A H 0.6245 0.0033 0.1320 0.061 Uiso 1 1 calc R . . H1B H 0.6638 0.1058 0.1627 0.061 Uiso 1 1 calc R . . C2 C 0.7333(6) -0.0143(10) 0.1428(5) 0.052(3) Uani 1 1 d . . . H2A H 0.7354 -0.0941 0.1474 0.062 Uiso 1 1 calc R . . H2B H 0.7728 0.0174 0.1691 0.062 Uiso 1 1 calc R . . C3 C 0.7446(7) 0.0150(11) 0.0774(5) 0.068(4) Uani 1 1 d . . . H3A H 0.7435 0.0948 0.0730 0.081 Uiso 1 1 calc R . . H3B H 0.7043 -0.0152 0.0512 0.081 Uiso 1 1 calc R . . C4 C 0.8168(8) -0.0281(17) 0.0556(7) 0.132(8) Uani 1 1 d . . . H4A H 0.8218 -0.0065 0.0133 0.198 Uiso 1 1 calc R . . H4B H 0.8175 -0.1074 0.0585 0.198 Uiso 1 1 calc R . . H4C H 0.8569 0.0020 0.0810 0.198 Uiso 1 1 calc R . . C5 C 0.6686(5) -0.1146(9) 0.3271(5) 0.043(3) Uani 1 1 d . . . H5A H 0.6527 -0.1909 0.3221 0.052 Uiso 1 1 calc R . . H5B H 0.7221 -0.1141 0.3282 0.052 Uiso 1 1 calc R . . C6 C 0.6447(6) -0.0733(10) 0.3882(5) 0.057(3) Uani 1 1 d . . . H6A H 0.6662 -0.0008 0.3957 0.068 Uiso 1 1 calc R . . H6B H 0.5915 -0.0643 0.3852 0.068 Uiso 1 1 calc R . . C7 C 0.6645(6) -0.1445(10) 0.4426(5) 0.057(3) Uani 1 1 d . . . H7A H 0.6398 -0.1168 0.4781 0.068 Uiso 1 1 calc R . . H7B H 0.6468 -0.2190 0.4343 0.068 Uiso 1 1 calc R . . C8 C 0.7433(8) -0.1481(13) 0.4576(6) 0.093(5) Uani 1 1 d . . . H8A H 0.7532 -0.1952 0.4928 0.140 Uiso 1 1 calc R . . H8B H 0.7610 -0.0748 0.4671 0.140 Uiso 1 1 calc R . . H8C H 0.7680 -0.1765 0.4229 0.140 Uiso 1 1 calc R . . C9 C 0.6055(7) -0.3421(10) 0.1268(6) 0.064(4) Uani 1 1 d . . . H9A H 0.6281 -0.4141 0.1223 0.076 Uiso 1 1 calc R . . H9B H 0.5524 -0.3523 0.1238 0.076 Uiso 1 1 calc R . . C10 C 0.6260(8) -0.2721(12) 0.0767(6) 0.084(5) Uani 1 1 d . . . H10A H 0.6102 -0.3054 0.0380 0.126 Uiso 1 1 calc R . . H10B H 0.6787 -0.2631 0.0786 0.126 Uiso 1 1 calc R . . H10C H 0.6030 -0.2011 0.0802 0.126 Uiso 1 1 calc R . . C11 C 0.4837(5) 0.2735(8) 0.2352(5) 0.041(3) Uani 1 1 d . . . H11A H 0.4322 0.2955 0.2325 0.049 Uiso 1 1 calc R . . H11B H 0.5117 0.3334 0.2551 0.049 Uiso 1 1 calc R . . C12 C 0.5087(8) 0.2595(11) 0.1717(5) 0.070(4) Uani 1 1 d . . . H12A H 0.4791 0.2027 0.1505 0.084 Uiso 1 1 calc R . . H12B H 0.5597 0.2352 0.1738 0.084 Uiso 1 1 calc R . . C13 C 0.5020(11) 0.3662(14) 0.1353(7) 0.117(7) Uani 1 1 d . . . H13A H 0.4504 0.3876 0.1316 0.141 Uiso 1 1 calc R . . H13B H 0.5286 0.4237 0.1585 0.141 Uiso 1 1 calc R . . C14 C 0.5280(10) 0.3616(16) 0.0774(10) 0.144(9) Uani 1 1 d . . . H14A H 0.5221 0.4325 0.0578 0.216 Uiso 1 1 calc R . . H14B H 0.5008 0.3069 0.0533 0.216 Uiso 1 1 calc R . . H14C H 0.5794 0.3420 0.0803 0.216 Uiso 1 1 calc R . . C15 C 0.4906(5) 0.1341(9) 0.3874(4) 0.042(3) Uani 1 1 d . . . H15A H 0.4403 0.1470 0.3984 0.050 Uiso 1 1 calc R . . H15B H 0.5056 0.0619 0.4031 0.050 Uiso 1 1 calc R . . C16 C 0.5400(6) 0.2209(11) 0.4171(5) 0.065(4) Uani 1 1 d . . . H16A H 0.5233 0.2930 0.4024 0.078 Uiso 1 1 calc R . . H16B H 0.5897 0.2101 0.4039 0.078 Uiso 1 1 calc R . . C17 C 0.5422(8) 0.2203(16) 0.4870(6) 0.098(6) Uani 1 1 d . . . H17A H 0.5611 0.2909 0.5021 0.118 Uiso 1 1 calc R . . H17B H 0.4922 0.2125 0.5002 0.118 Uiso 1 1 calc R . . C18 C 0.5830(13) 0.1410(18) 0.5119(9) 0.166(10) Uani 1 1 d . . . H18A H 0.5813 0.1443 0.5561 0.249 Uiso 1 1 calc R . . H18B H 0.6331 0.1500 0.5006 0.249 Uiso 1 1 calc R . . H18C H 0.5645 0.0707 0.4974 0.249 Uiso 1 1 calc R . . C19 C 0.4518(6) -0.2109(9) 0.3095(5) 0.047(3) Uani 1 1 d . . . H19A H 0.4955 -0.2503 0.2979 0.056 Uiso 1 1 calc R . . H19B H 0.4646 -0.1712 0.3476 0.056 Uiso 1 1 calc R . . C20 C 0.3920(6) -0.2936(9) 0.3212(5) 0.049(3) Uani 1 1 d . . . H20A H 0.4102 -0.3445 0.3532 0.059 Uiso 1 1 calc R . . H20B H 0.3501 -0.2546 0.3366 0.059 Uiso 1 1 calc R . . C21 C 0.3665(6) -0.3591(9) 0.2648(6) 0.052(3) Uani 1 1 d . . . H21A H 0.3273 -0.4088 0.2758 0.062 Uiso 1 1 calc R . . H21B H 0.3461 -0.3086 0.2335 0.062 Uiso 1 1 calc R . . C22 C 0.4264(6) -0.4251(10) 0.2381(6) 0.068(4) Uani 1 1 d . . . H22A H 0.4069 -0.4641 0.2022 0.102 Uiso 1 1 calc R . . H22B H 0.4457 -0.4772 0.2684 0.102 Uiso 1 1 calc R . . H22C H 0.4652 -0.3765 0.2267 0.102 Uiso 1 1 calc R . . C23 C 0.4119(9) -0.1200(15) 0.1457(6) 0.080(5) Uani 1 1 d . . . H23A H 0.4155 -0.1992 0.1394 0.096 Uiso 0.517(16) 1 calc PR A 1 H23B H 0.3616 -0.0998 0.1331 0.096 Uiso 0.517(16) 1 calc PR A 1 H23C H 0.4064 -0.0464 0.1282 0.096 Uiso 0.483(16) 1 d PR A 2 H23D H 0.4600 -0.1461 0.1346 0.096 Uiso 0.483(16) 1 d PR A 2 C24 C 0.4495(15) -0.0790(18) 0.1082(12) 0.059(8) Uani 0.517(16) 1 d P A 1 H24A H 0.5005 -0.0970 0.1199 0.071 Uiso 0.517(16) 1 calc PR A 1 H24B H 0.4446 0.0006 0.1116 0.071 Uiso 0.517(16) 1 calc PR A 1 C25 C 0.4357(18) -0.109(2) 0.0403(11) 0.078(9) Uani 0.517(16) 1 d P A 1 H25A H 0.4453 -0.1877 0.0360 0.094 Uiso 0.517(16) 1 calc PR A 1 H25B H 0.3837 -0.0977 0.0294 0.094 Uiso 0.517(16) 1 calc PR A 1 C26 C 0.4785(16) -0.050(3) -0.0053(13) 0.096(11) Uani 0.517(16) 1 d P A 1 H26A H 0.4665 -0.0791 -0.0459 0.143 Uiso 0.517(16) 1 calc PR A 1 H26B H 0.5303 -0.0594 0.0048 0.143 Uiso 0.517(16) 1 calc PR A 1 H26C H 0.4664 0.0275 -0.0046 0.143 Uiso 0.517(16) 1 calc PR A 1 C24A C 0.3637(15) -0.179(3) 0.1140(13) 0.081(11) Uani 0.483(16) 1 d P A 2 H24C H 0.3164 -0.1678 0.1319 0.097 Uiso 0.483(16) 1 calc PR A 2 H24D H 0.3768 -0.2561 0.1209 0.097 Uiso 0.483(16) 1 calc PR A 2 C25A C 0.351(2) -0.162(3) 0.0410(17) 0.112(15) Uani 0.483(16) 1 d P A 2 H25C H 0.3069 -0.1995 0.0247 0.135 Uiso 0.483(16) 1 calc PR A 2 H25D H 0.3479 -0.0841 0.0302 0.135 Uiso 0.483(16) 1 calc PR A 2 C26A C 0.411(3) -0.208(4) 0.021(2) 0.153(18) Uiso 0.483(16) 1 d P A 2 H26D H 0.4101 -0.2036 -0.0231 0.230 Uiso 0.483(16) 1 calc PR A 2 H26E H 0.4134 -0.2837 0.0340 0.230 Uiso 0.483(16) 1 calc PR A 2 H26F H 0.4537 -0.1689 0.0385 0.230 Uiso 0.483(16) 1 calc PR A 2 C27 C 0.2762(6) 0.0175(10) 0.3803(5) 0.050(3) Uani 1 1 d . . . H27A H 0.3189 -0.0245 0.3955 0.060 Uiso 1 1 calc R . . H27B H 0.2741 0.0842 0.4050 0.060 Uiso 1 1 calc R . . C28 C 0.2087(6) -0.0491(10) 0.3893(5) 0.051(3) Uani 1 1 d . . . H28A H 0.2073 -0.1106 0.3605 0.062 Uiso 1 1 calc R . . H28B H 0.2117 -0.0794 0.4308 0.062 Uiso 1 1 calc R . . C29 C 0.1392(6) 0.0149(10) 0.3802(6) 0.060(4) Uani 1 1 d . . . H29A H 0.1411 0.0774 0.4083 0.072 Uiso 1 1 calc R . . H29B H 0.1358 0.0440 0.3383 0.072 Uiso 1 1 calc R . . C30 C 0.0731(6) -0.0494(11) 0.3901(6) 0.070(4) Uani 1 1 d . . . H30A H 0.0303 -0.0030 0.3840 0.106 Uiso 1 1 calc R . . H30B H 0.0756 -0.0777 0.4316 0.106 Uiso 1 1 calc R . . H30C H 0.0697 -0.1099 0.3614 0.106 Uiso 1 1 calc R . . C31 C 0.2148(5) 0.1220(9) 0.2201(5) 0.045(3) Uani 1 1 d . . . H31A H 0.1681 0.0844 0.2245 0.054 Uiso 1 1 calc R B 1 H31B H 0.2067 0.2000 0.2279 0.054 Uiso 1 1 calc R B 1 H31C H 0.1848 0.0598 0.2055 0.054 Uiso 1 1 calc R B 2 H31D H 0.1821 0.1729 0.2399 0.054 Uiso 1 1 calc R B 2 C32 C 0.2349(11) 0.110(2) 0.1558(9) 0.056(6) Uiso 0.68(3) 1 d P C 1 H32A H 0.1931 0.1299 0.1281 0.067 Uiso 0.68(3) 1 calc PR C 1 H32B H 0.2473 0.0333 0.1480 0.067 Uiso 0.68(3) 1 calc PR C 1 C33 C 0.3013(11) 0.1843(19) 0.1430(8) 0.064(8) Uiso 0.68(3) 1 d P C 1 H33A H 0.2902 0.2590 0.1560 0.077 Uiso 0.68(3) 1 calc PR C 1 H33B H 0.3436 0.1590 0.1685 0.077 Uiso 0.68(3) 1 calc PR C 1 C34 C 0.3230(14) 0.189(2) 0.0765(11) 0.072(8) Uiso 0.68(3) 1 d P C 1 H34A H 0.3648 0.2367 0.0735 0.108 Uiso 0.68(3) 1 calc PR C 1 H34B H 0.2824 0.2163 0.0506 0.108 Uiso 0.68(3) 1 calc PR C 1 H34C H 0.3357 0.1156 0.0631 0.108 Uiso 0.68(3) 1 calc PR C 1 C32A C 0.240(3) 0.176(5) 0.168(2) 0.078(18) Uiso 0.32(3) 1 d P C 2 H32C H 0.2733 0.2357 0.1806 0.094 Uiso 0.32(3) 1 calc PR C 2 H32D H 0.1987 0.2079 0.1437 0.094 Uiso 0.32(3) 1 calc PR C 2 C33A C 0.279(3) 0.099(5) 0.129(2) 0.086(19) Uiso 0.32(3) 1 d P C 2 H33C H 0.2460 0.0379 0.1184 0.103 Uiso 0.32(3) 1 calc PR C 2 H33D H 0.3211 0.0700 0.1531 0.103 Uiso 0.32(3) 1 calc PR C 2 C34A C 0.303(3) 0.151(4) 0.072(2) 0.062(15) Uiso 0.32(3) 1 d P C 2 H34D H 0.3272 0.0965 0.0478 0.092 Uiso 0.32(3) 1 calc PR C 2 H34E H 0.3376 0.2097 0.0826 0.092 Uiso 0.32(3) 1 calc PR C 2 H34F H 0.2615 0.1807 0.0484 0.092 Uiso 0.32(3) 1 calc PR C 2 C35 C 0.3491(8) 0.4093(11) 0.3788(7) 0.080(4) Uani 1 1 d . . . H35A H 0.3966 0.4138 0.3605 0.096 Uiso 1 1 calc R . . H35B H 0.3296 0.4837 0.3818 0.096 Uiso 1 1 calc R . . C36 C 0.3578(9) 0.3635(12) 0.4368(6) 0.097(6) Uani 1 1 d . . . H36A H 0.3906 0.4087 0.4624 0.146 Uiso 1 1 calc R . . H36B H 0.3782 0.2905 0.4338 0.146 Uiso 1 1 calc R . . H36C H 0.3107 0.3592 0.4548 0.146 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 Sn1 0.0238(4) 0.0355(5) 0.0532(5) 0.0055(4) 0.0055(3) 0.0055(3) Sn2 0.0239(4) 0.0248(5) 0.0474(5) 0.0020(3) 0.0022(3) 0.0001(3) Sn3 0.0267(4) 0.0252(5) 0.0528(5) -0.0021(4) -0.0009(3) 0.0028(3) Sn4 0.0217(4) 0.0270(5) 0.0544(5) 0.0024(4) 0.0017(3) 0.0015(3) O10 0.030(4) 0.029(5) 0.066(5) -0.010(4) 0.010(4) -0.004(3) O20 0.024(4) 0.025(4) 0.058(5) 0.003(3) 0.008(3) 0.007(3) O30 0.017(3) 0.013(4) 0.061(4) 0.003(3) 0.000(3) 0.005(3) O40 0.033(4) 0.026(5) 0.094(6) -0.012(4) -0.004(4) 0.001(3) S1 0.0301(16) 0.0341(19) 0.0557(19) -0.0021(15) 0.0026(13) 0.0070(13) O1 0.037(4) 0.036(5) 0.071(5) -0.002(4) 0.002(4) 0.014(4) O2 0.049(5) 0.040(5) 0.081(6) 0.016(5) 0.009(4) -0.003(4) O3 0.026(4) 0.040(5) 0.074(5) 0.011(4) 0.006(4) 0.002(4) S2 0.0281(16) 0.0363(19) 0.067(2) -0.0110(16) -0.0056(14) 0.0036(14) O4 0.024(4) 0.038(5) 0.056(5) -0.006(4) 0.005(3) 0.002(3) O5 0.040(5) 0.076(6) 0.056(5) 0.012(4) 0.008(4) 0.019(4) O6 0.044(5) 0.037(5) 0.113(7) 0.027(5) -0.003(5) 0.002(4) C1 0.067(8) 0.031(7) 0.056(8) -0.001(6) 0.022(6) 0.004(6) C2 0.042(7) 0.051(8) 0.064(8) -0.010(7) 0.007(6) -0.008(6) C3 0.086(10) 0.064(10) 0.056(9) -0.005(7) 0.031(7) -0.014(8) C4 0.080(12) 0.22(2) 0.104(13) -0.046(14) 0.048(10) -0.035(13) C5 0.028(6) 0.036(7) 0.066(8) 0.016(6) 0.002(5) 0.019(5) C6 0.053(8) 0.052(9) 0.065(9) -0.002(7) 0.004(6) 0.003(7) C7 0.052(8) 0.059(9) 0.058(8) 0.008(7) 0.006(6) 0.013(7) C8 0.095(13) 0.106(14) 0.078(11) 0.035(9) -0.002(9) -0.014(10) C9 0.067(9) 0.054(9) 0.071(9) -0.001(8) 0.013(7) 0.006(7) C10 0.093(11) 0.088(12) 0.073(10) 0.001(9) 0.014(8) 0.009(9) C11 0.027(6) 0.030(7) 0.066(8) -0.005(6) 0.010(5) -0.005(5) C12 0.084(10) 0.064(10) 0.063(9) 0.029(8) 0.022(8) 0.032(8) C13 0.163(18) 0.119(16) 0.076(11) 0.043(11) 0.059(12) 0.081(13) C14 0.105(15) 0.15(2) 0.18(2) 0.085(17) -0.012(15) -0.010(13) C15 0.031(6) 0.053(8) 0.043(7) 0.011(6) 0.008(5) 0.008(6) C16 0.050(8) 0.086(11) 0.059(9) -0.019(8) -0.008(6) -0.005(8) C17 0.069(10) 0.156(18) 0.070(11) 0.010(11) -0.004(8) 0.021(11) C18 0.20(2) 0.20(2) 0.100(15) 0.045(15) 0.044(15) 0.11(2) C19 0.058(8) 0.035(8) 0.047(7) 0.007(6) 0.008(6) 0.011(6) C20 0.050(8) 0.036(8) 0.063(8) 0.007(6) 0.016(6) 0.002(6) C21 0.037(7) 0.027(7) 0.093(10) -0.004(7) 0.009(6) 0.001(5) C22 0.041(8) 0.048(9) 0.116(12) -0.027(8) 0.014(7) 0.010(6) C23 0.072(11) 0.116(14) 0.051(9) -0.008(10) 0.001(8) 0.044(10) C24 0.09(2) 0.021(15) 0.065(18) -0.027(13) 0.016(16) 0.006(13) C25 0.12(3) 0.051(19) 0.061(18) -0.024(15) 0.010(17) -0.001(17) C26 0.11(3) 0.12(3) 0.060(18) 0.02(2) 0.010(18) 0.00(2) C24A 0.045(17) 0.12(3) 0.08(2) -0.019(19) 0.003(15) -0.045(18) C25A 0.12(3) 0.05(2) 0.16(4) -0.03(2) -0.08(3) 0.03(2) C27 0.050(7) 0.059(9) 0.042(7) 0.016(6) 0.004(6) 0.000(6) C28 0.050(8) 0.062(9) 0.044(7) 0.010(6) 0.015(6) -0.016(7) C29 0.042(8) 0.051(9) 0.089(10) -0.007(7) 0.010(7) -0.006(7) C30 0.038(7) 0.080(11) 0.095(10) -0.026(8) 0.022(7) -0.032(7) C31 0.028(6) 0.036(7) 0.070(8) 0.000(6) -0.018(6) -0.007(5) C35 0.092(11) 0.057(10) 0.091(12) -0.019(9) 0.010(9) -0.004(8) C36 0.153(16) 0.076(12) 0.064(10) 0.015(9) 0.019(10) 0.059(11) _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 Sn1 O20 2.029(6) . ? Sn1 O10 2.120(6) . ? Sn1 C5 2.132(10) . ? Sn1 C1 2.141(10) . ? Sn1 O1 2.379(7) . ? Sn2 O20 2.054(6) . ? Sn2 C11 2.103(10) . ? Sn2 O30 2.134(6) . ? Sn2 O10 2.146(6) . ? Sn2 C15 2.147(10) . ? Sn3 O30 2.061(6) . ? Sn3 C23 2.109(13) . ? Sn3 C19 2.128(10) . ? Sn3 O20 2.131(6) . ? Sn3 O40 2.185(7) . ? Sn4 O30 1.993(6) . ? Sn4 O40 2.095(7) . ? Sn4 C27 2.129(10) . ? Sn4 C31 2.133(9) . ? Sn4 O4 2.311(7) . ? O10 H10 0.9500 . ? O40 H40 0.9500 . ? S1 O2 1.440(8) . ? S1 O3 1.446(7) . ? S1 O1 1.479(7) . ? S1 C9 1.732(12) . ? S2 O5 1.439(8) . ? S2 O6 1.446(8) . ? S2 O4 1.477(7) . ? S2 C35 1.813(13) . ? C1 C2 1.492(14) . ? C1 H1A 0.9900 . ? C1 H1B 0.9900 . ? C2 C3 1.516(15) . ? C2 H2A 0.9900 . ? C2 H2B 0.9900 . ? C3 C4 1.541(18) . ? C3 H3A 0.9900 . ? C3 H3B 0.9900 . ? C4 H4A 0.9800 . ? C4 H4B 0.9800 . ? C4 H4C 0.9800 . ? C5 C6 1.533(15) . ? C5 H5A 0.9900 . ? C5 H5B 0.9900 . ? C6 C7 1.517(15) . ? C6 H6A 0.9900 . ? C6 H6B 0.9900 . ? C7 C8 1.479(17) . ? C7 H7A 0.9900 . ? C7 H7B 0.9900 . ? C8 H8A 0.9800 . ? C8 H8B 0.9800 . ? C8 H8C 0.9800 . ? C9 C10 1.471(16) . ? C9 H9A 0.9900 . ? C9 H9B 0.9900 . ? C10 H10A 0.9800 . ? C10 H10B 0.9800 . ? C10 H10C 0.9800 . ? C11 C12 1.511(15) . ? C11 H11A 0.9900 . ? C11 H11B 0.9900 . ? C12 C13 1.545(18) . ? C12 H12A 0.9900 . ? C12 H12B 0.9900 . ? C13 C14 1.39(2) . ? C13 H13A 0.9900 . ? C13 H13B 0.9900 . ? C14 H14A 0.9800 . ? C14 H14B 0.9800 . ? C14 H14C 0.9800 . ? C15 C16 1.531(15) . ? C15 H15A 0.9900 . ? C15 H15B 0.9900 . ? C16 C17 1.542(17) . ? C16 H16A 0.9900 . ? C16 H16B 0.9900 . ? C17 C18 1.34(2) . ? C17 H17A 0.9900 . ? C17 H17B 0.9900 . ? C18 H18A 0.9800 . ? C18 H18B 0.9800 . ? C18 H18C 0.9800 . ? C19 C20 1.538(14) . ? C19 H19A 0.9900 . ? C19 H19B 0.9900 . ? C20 C21 1.538(15) . ? C20 H20A 0.9900 . ? C20 H20B 0.9900 . ? C21 C22 1.521(14) . ? C21 H21A 0.9900 . ? C21 H21B 0.9900 . ? C22 H22A 0.9800 . ? C22 H22B 0.9800 . ? C22 H22C 0.9800 . ? C23 C24 1.22(3) . ? C23 C24A 1.32(3) . ? C23 H23A 0.9900 . ? C23 H23B 0.9900 . ? C23 H23C 0.9900 . ? C23 H23D 0.9901 . ? C24 C25 1.55(3) . ? C24 H23C 1.0159 . ? C24 H23D 1.0251 . ? C24 H24A 0.9900 . ? C24 H24B 0.9900 . ? C25 C26 1.51(4) . ? C25 H25A 0.9900 . ? C25 H25B 0.9900 . ? C26 H26A 0.9800 . ? C26 H26B 0.9800 . ? C26 H26C 0.9800 . ? C24A C25A 1.63(4) . ? C24A H24C 0.9900 . ? C24A H24D 0.9900 . ? C25A C26A 1.34(5) . ? C25A H25C 0.9900 . ? C25A H25D 0.9900 . ? C26A H26D 0.9800 . ? C26A H26E 0.9800 . ? C26A H26F 0.9800 . ? C27 C28 1.517(14) . ? C27 H27A 0.9900 . ? C27 H27B 0.9900 . ? C28 C29 1.514(15) . ? C28 H28A 0.9900 . ? C28 H28B 0.9900 . ? C29 C30 1.486(14) . ? C29 H29A 0.9900 . ? C29 H29B 0.9900 . ? C30 H30A 0.9800 . ? C30 H30B 0.9800 . ? C30 H30C 0.9800 . ? C31 C32A 1.44(5) . ? C31 C32 1.50(2) . ? C31 H31A 0.9900 . ? C31 H31B 0.9900 . ? C31 H31C 0.9900 . ? C31 H31D 0.9900 . ? C32 C33 1.57(4) . ? C32 H32A 0.9900 . ? C32 H32B 0.9900 . ? C33 C34 1.55(3) . ? C33 H33A 0.9900 . ? C33 H33B 0.9900 . ? C34 H34A 0.9800 . ? C34 H34B 0.9800 . ? C34 H34C 0.9800 . ? C32A C33A 1.47(9) . ? C32A H32C 0.9900 . ? C32A H32D 0.9900 . ? C33A C34A 1.52(6) . ? C33A H33C 0.9900 . ? C33A H33D 0.9900 . ? C34A H34D 0.9800 . ? C34A H34E 0.9800 . ? C34A H34F 0.9800 . ? C35 C36 1.402(17) . ? C35 H35A 0.9900 . ? C35 H35B 0.9900 . ? C36 H36A 0.9800 . ? C36 H36B 0.9800 . ? C36 H36C 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 O20 Sn1 O10 73.9(2) . . ? O20 Sn1 C5 110.9(3) . . ? O10 Sn1 C5 101.1(4) . . ? O20 Sn1 C1 107.6(4) . . ? O10 Sn1 C1 99.4(4) . . ? C5 Sn1 C1 140.0(4) . . ? O20 Sn1 O1 78.5(2) . . ? O10 Sn1 O1 152.4(2) . . ? C5 Sn1 O1 89.5(4) . . ? C1 Sn1 O1 87.8(4) . . ? O20 Sn2 C11 117.1(3) . . ? O20 Sn2 O30 74.1(2) . . ? C11 Sn2 O30 101.1(3) . . ? O20 Sn2 O10 72.9(2) . . ? C11 Sn2 O10 94.7(3) . . ? O30 Sn2 O10 146.9(2) . . ? O20 Sn2 C15 117.5(3) . . ? C11 Sn2 C15 125.2(4) . . ? O30 Sn2 C15 97.9(3) . . ? O10 Sn2 C15 96.3(3) . . ? O30 Sn3 C23 115.0(5) . . ? O30 Sn3 C19 116.0(4) . . ? C23 Sn3 C19 129.0(5) . . ? O30 Sn3 O20 74.0(2) . . ? C23 Sn3 O20 100.4(6) . . ? C19 Sn3 O20 94.9(3) . . ? O30 Sn3 O40 71.3(2) . . ? C23 Sn3 O40 97.0(5) . . ? C19 Sn3 O40 97.3(4) . . ? O20 Sn3 O40 145.1(2) . . ? O30 Sn4 O40 74.5(2) . . ? O30 Sn4 C27 111.3(3) . . ? O40 Sn4 C27 97.2(4) . . ? O30 Sn4 C31 117.7(3) . . ? O40 Sn4 C31 99.4(4) . . ? C27 Sn4 C31 130.8(4) . . ? O30 Sn4 O4 77.4(2) . . ? O40 Sn4 O4 151.9(2) . . ? C27 Sn4 O4 92.6(4) . . ? C31 Sn4 O4 93.9(3) . . ? Sn1 O10 Sn2 103.1(3) . . ? Sn1 O10 H10 128.4 . . ? Sn2 O10 H10 128.4 . . ? Sn1 O20 Sn2 109.9(3) . . ? Sn1 O20 Sn3 142.4(3) . . ? Sn2 O20 Sn3 105.6(3) . . ? Sn4 O30 Sn3 111.2(3) . . ? Sn4 O30 Sn2 140.7(3) . . ? Sn3 O30 Sn2 105.2(2) . . ? Sn4 O40 Sn3 102.8(3) . . ? Sn4 O40 H40 128.6 . . ? Sn3 O40 H40 128.6 . . ? O2 S1 O3 114.2(5) . . ? O2 S1 O1 113.5(5) . . ? O3 S1 O1 111.1(4) . . ? O2 S1 C9 106.2(6) . . ? O3 S1 C9 106.2(5) . . ? O1 S1 C9 104.9(5) . . ? S1 O1 Sn1 126.9(4) . . ? O5 S2 O6 114.8(4) . . ? O5 S2 O4 110.9(5) . . ? O6 S2 O4 112.3(5) . . ? O5 S2 C35 112.1(6) . . ? O6 S2 C35 102.5(6) . . ? O4 S2 C35 103.4(6) . . ? S2 O4 Sn4 126.7(4) . . ? C2 C1 Sn1 118.3(8) . . ? C2 C1 H1A 107.7 . . ? Sn1 C1 H1A 107.7 . . ? C2 C1 H1B 107.7 . . ? Sn1 C1 H1B 107.7 . . ? H1A C1 H1B 107.1 . . ? C1 C2 C3 112.1(10) . . ? C1 C2 H2A 109.2 . . ? C3 C2 H2A 109.2 . . ? C1 C2 H2B 109.2 . . ? C3 C2 H2B 109.2 . . ? H2A C2 H2B 107.9 . . ? C2 C3 C4 112.6(12) . . ? C2 C3 H3A 109.1 . . ? C4 C3 H3A 109.1 . . ? C2 C3 H3B 109.1 . . ? C4 C3 H3B 109.1 . . ? H3A C3 H3B 107.8 . . ? C3 C4 H4A 109.5 . . ? C3 C4 H4B 109.5 . . ? H4A C4 H4B 109.5 . . ? C3 C4 H4C 109.5 . . ? H4A C4 H4C 109.5 . . ? H4B C4 H4C 109.5 . . ? C6 C5 Sn1 115.6(7) . . ? C6 C5 H5A 108.4 . . ? Sn1 C5 H5A 108.4 . . ? C6 C5 H5B 108.4 . . ? Sn1 C5 H5B 108.4 . . ? H5A C5 H5B 107.4 . . ? C7 C6 C5 115.9(10) . . ? C7 C6 H6A 108.3 . . ? C5 C6 H6A 108.3 . . ? C7 C6 H6B 108.3 . . ? C5 C6 H6B 108.3 . . ? H6A C6 H6B 107.4 . . ? C8 C7 C6 112.7(10) . . ? C8 C7 H7A 109.1 . . ? C6 C7 H7A 109.1 . . ? C8 C7 H7B 109.1 . . ? C6 C7 H7B 109.1 . . ? H7A C7 H7B 107.8 . . ? C7 C8 H8A 109.5 . . ? C7 C8 H8B 109.5 . . ? H8A C8 H8B 109.5 . . ? C7 C8 H8C 109.5 . . ? H8A C8 H8C 109.5 . . ? H8B C8 H8C 109.5 . . ? C10 C9 S1 113.8(10) . . ? C10 C9 H9A 108.8 . . ? S1 C9 H9A 108.8 . . ? C10 C9 H9B 108.8 . . ? S1 C9 H9B 108.8 . . ? H9A C9 H9B 107.7 . . ? C9 C10 H10A 109.5 . . ? C9 C10 H10B 109.5 . . ? H10A C10 H10B 109.5 . . ? C9 C10 H10C 109.5 . . ? H10A C10 H10C 109.5 . . ? H10B C10 H10C 109.5 . . ? C12 C11 Sn2 114.9(7) . . ? C12 C11 H11A 108.5 . . ? Sn2 C11 H11A 108.5 . . ? C12 C11 H11B 108.5 . . ? Sn2 C11 H11B 108.5 . . ? H11A C11 H11B 107.5 . . ? C11 C12 C13 111.5(11) . . ? C11 C12 H12A 109.3 . . ? C13 C12 H12A 109.3 . . ? C11 C12 H12B 109.3 . . ? C13 C12 H12B 109.3 . . ? H12A C12 H12B 108.0 . . ? C14 C13 C12 114.9(14) . . ? C14 C13 H13A 108.5 . . ? C12 C13 H13A 108.5 . . ? C14 C13 H13B 108.5 . . ? C12 C13 H13B 108.5 . . ? H13A C13 H13B 107.5 . . ? C13 C14 H14A 109.5 . . ? C13 C14 H14B 109.5 . . ? H14A C14 H14B 109.5 . . ? C13 C14 H14C 109.5 . . ? H14A C14 H14C 109.5 . . ? H14B C14 H14C 109.5 . . ? C16 C15 Sn2 111.7(7) . . ? C16 C15 H15A 109.3 . . ? Sn2 C15 H15A 109.3 . . ? C16 C15 H15B 109.3 . . ? Sn2 C15 H15B 109.3 . . ? H15A C15 H15B 107.9 . . ? C15 C16 C17 114.0(12) . . ? C15 C16 H16A 108.8 . . ? C17 C16 H16A 108.8 . . ? C15 C16 H16B 108.8 . . ? C17 C16 H16B 108.8 . . ? H16A C16 H16B 107.6 . . ? C18 C17 C16 113.5(15) . . ? C18 C17 H17A 108.9 . . ? C16 C17 H17A 108.9 . . ? C18 C17 H17B 108.9 . . ? C16 C17 H17B 108.9 . . ? H17A C17 H17B 107.7 . . ? C17 C18 H18A 109.5 . . ? C17 C18 H18B 109.5 . . ? H18A C18 H18B 109.5 . . ? C17 C18 H18C 109.5 . . ? H18A C18 H18C 109.5 . . ? H18B C18 H18C 109.5 . . ? C20 C19 Sn3 113.2(7) . . ? C20 C19 H19A 108.9 . . ? Sn3 C19 H19A 108.9 . . ? C20 C19 H19B 108.9 . . ? Sn3 C19 H19B 108.9 . . ? H19A C19 H19B 107.8 . . ? C21 C20 C19 113.8(9) . . ? C21 C20 H20A 108.8 . . ? C19 C20 H20A 108.8 . . ? C21 C20 H20B 108.8 . . ? C19 C20 H20B 108.8 . . ? H20A C20 H20B 107.7 . . ? C22 C21 C20 113.4(9) . . ? C22 C21 H21A 108.9 . . ? C20 C21 H21A 108.9 . . ? C22 C21 H21B 108.9 . . ? C20 C21 H21B 108.9 . . ? H21A C21 H21B 107.7 . . ? C21 C22 H22A 109.5 . . ? C21 C22 H22B 109.5 . . ? H22A C22 H22B 109.5 . . ? C21 C22 H22C 109.5 . . ? H22A C22 H22C 109.5 . . ? H22B C22 H22C 109.5 . . ? C24 C23 C24A 105(2) . . ? C24 C23 Sn3 126.8(17) . . ? C24A C23 Sn3 127.9(18) . . ? C24 C23 H23A 105.6 . . ? C24A C23 H23A 55.2 . . ? Sn3 C23 H23A 105.6 . . ? C24 C23 H23B 105.6 . . ? C24A C23 H23B 52.6 . . ? Sn3 C23 H23B 105.6 . . ? H23A C23 H23B 106.1 . . ? C24 C23 H23C 53.5 . . ? C24A C23 H23C 104.3 . . ? Sn3 C23 H23C 105.5 . . ? H23A C23 H23C 148.9 . . ? H23B C23 H23C 65.4 . . ? C24 C23 H23D 54.1 . . ? C24A C23 H23D 106.2 . . ? Sn3 C23 H23D 105.3 . . ? H23A C23 H23D 64.9 . . ? H23B C23 H23D 149.1 . . ? H23C C23 H23D 106.1 . . ? C23 C24 C25 119(2) . . ? C23 C24 H23C 51.6 . . ? C25 C24 H23C 115.0 . . ? C23 C24 H23D 51.4 . . ? C25 C24 H23D 111.8 . . ? H23C C24 H23D 101.6 . . ? C23 C24 H24A 107.5 . . ? C25 C24 H24A 107.5 . . ? H23C C24 H24A 137.4 . . ? H23D C24 H24A 61.5 . . ? C23 C24 H24B 107.5 . . ? C25 C24 H24B 107.5 . . ? H23C C24 H24B 59.8 . . ? H23D C24 H24B 140.7 . . ? H24A C24 H24B 107.0 . . ? C26 C25 C24 118(2) . . ? C26 C25 H25A 107.9 . . ? C24 C25 H25A 107.9 . . ? C26 C25 H25B 107.9 . . ? C24 C25 H25B 107.9 . . ? H25A C25 H25B 107.2 . . ? C25 C26 H26A 109.5 . . ? C25 C26 H26B 109.5 . . ? H26A C26 H26B 109.5 . . ? C25 C26 H26C 109.5 . . ? H26A C26 H26C 109.5 . . ? H26B C26 H26C 109.5 . . ? C23 C24A C25A 120(2) . . ? C23 C24A H24C 107.2 . . ? C25A C24A H24C 107.2 . . ? C23 C24A H24D 107.2 . . ? C25A C24A H24D 107.2 . . ? H24C C24A H24D 106.9 . . ? C26A C25A C24A 101(3) . . ? C26A C25A H25C 111.6 . . ? C24A C25A H25C 111.6 . . ? C26A C25A H25D 111.6 . . ? C24A C25A H25D 111.6 . . ? H25C C25A H25D 109.4 . . ? C25A C26A H26D 109.5 . . ? C25A C26A H26E 109.5 . . ? H26D C26A H26E 109.5 . . ? C25A C26A H26F 109.5 . . ? H26D C26A H26F 109.5 . . ? H26E C26A H26F 109.5 . . ? C28 C27 Sn4 114.3(7) . . ? C28 C27 H27A 108.7 . . ? Sn4 C27 H27A 108.7 . . ? C28 C27 H27B 108.7 . . ? Sn4 C27 H27B 108.7 . . ? H27A C27 H27B 107.6 . . ? C29 C28 C27 113.6(10) . . ? C29 C28 H28A 108.8 . . ? C27 C28 H28A 108.8 . . ? C29 C28 H28B 108.8 . . ? C27 C28 H28B 108.8 . . ? H28A C28 H28B 107.7 . . ? C30 C29 C28 113.8(11) . . ? C30 C29 H29A 108.8 . . ? C28 C29 H29A 108.8 . . ? C30 C29 H29B 108.8 . . ? C28 C29 H29B 108.8 . . ? H29A C29 H29B 107.7 . . ? C29 C30 H30A 109.5 . . ? C29 C30 H30B 109.5 . . ? H30A C30 H30B 109.5 . . ? C29 C30 H30C 109.5 . . ? H30A C30 H30C 109.5 . . ? H30B C30 H30C 109.5 . . ? C32A C31 Sn4 120(2) . . ? C32 C31 Sn4 116.8(10) . . ? C32A C31 H31A 128.4 . . ? C32 C31 H31A 108.1 . . ? Sn4 C31 H31A 108.1 . . ? C32A C31 H31B 75.5 . . ? C32 C31 H31B 108.1 . . ? Sn4 C31 H31B 108.1 . . ? H31A C31 H31B 107.3 . . ? C32A C31 H31C 107.3 . . ? C32 C31 H31C 77.1 . . ? Sn4 C31 H31C 107.3 . . ? H31B C31 H31C 136.3 . . ? C32A C31 H31D 107.3 . . ? C32 C31 H31D 132.3 . . ? Sn4 C31 H31D 107.3 . . ? H31A C31 H31D 72.3 . . ? H31C C31 H31D 106.9 . . ? C31 C32 C33 110.6(17) . . ? C31 C32 H32A 109.5 . . ? C33 C32 H32A 109.5 . . ? C31 C32 H32B 109.5 . . ? C33 C32 H32B 109.5 . . ? H32A C32 H32B 108.1 . . ? C34 C33 C32 116.1(17) . . ? C34 C33 H33A 108.3 . . ? C32 C33 H33A 108.3 . . ? C34 C33 H33B 108.3 . . ? C32 C33 H33B 108.3 . . ? H33A C33 H33B 107.4 . . ? C33 C34 H34A 109.5 . . ? C33 C34 H34B 109.5 . . ? H34A C34 H34B 109.5 . . ? C33 C34 H34C 109.5 . . ? H34A C34 H34C 109.5 . . ? H34B C34 H34C 109.5 . . ? C31 C32A C33A 111(5) . . ? C31 C32A H32C 109.5 . . ? C33A C32A H32C 109.5 . . ? C31 C32A H32D 109.5 . . ? C33A C32A H32D 109.5 . . ? H32C C32A H32D 108.1 . . ? C32A C33A C34A 113(5) . . ? C32A C33A H33C 109.0 . . ? C34A C33A H33C 109.0 . . ? C32A C33A H33D 109.0 . . ? C34A C33A H33D 109.0 . . ? H33C C33A H33D 107.8 . . ? C33A C34A H34D 109.5 . . ? C33A C34A H34E 109.5 . . ? H34D C34A H34E 109.5 . . ? C33A C34A H34F 109.5 . . ? H34D C34A H34F 109.5 . . ? H34E C34A H34F 109.5 . . ? C36 C35 S2 110.3(12) . . ? C36 C35 H35A 109.6 . . ? S2 C35 H35A 109.6 . . ? C36 C35 H35B 109.6 . . ? S2 C35 H35B 109.6 . . ? H35A C35 H35B 108.1 . . ? C35 C36 H36A 109.5 . . ? C35 C36 H36B 109.5 . . ? H36A C36 H36B 109.5 . . ? C35 C36 H36C 109.5 . . ? H36A C36 H36C 109.5 . . ? H36B C36 H36C 109.5 . . ? _diffrn_measured_fraction_theta_max 0.917 _diffrn_reflns_theta_full 25.15 _diffrn_measured_fraction_theta_full 0.917 _refine_diff_density_max 1.293 _refine_diff_density_min -1.077 _refine_diff_density_rms 0.192 #===END data_compound3 _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'C19 H49 O12 S3 Sn4' _chemical_formula_sum 'C19 H49 O12 S3 Sn4' _chemical_formula_weight 1040.52 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' 'S' 'S' 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'Sn' 'Sn' -0.6537 1.4246 '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 1 21/n 1' 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 12.521(2) _cell_length_b 15.424(3) _cell_length_c 19.226(3) _cell_angle_alpha 90.00 _cell_angle_beta 97.031(3) _cell_angle_gamma 90.00 _cell_volume 3685.1(11) _cell_formula_units_Z 4 _cell_measurement_temperature 293(2) _cell_measurement_reflns_used 4561 _cell_measurement_theta_min 2.27 _cell_measurement_theta_max 28.28 _exptl_crystal_description Rod _exptl_crystal_colour White _exptl_crystal_size_max 0.53 _exptl_crystal_size_mid 0.31 _exptl_crystal_size_min 0.12 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.875 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 2028 _exptl_absorpt_coefficient_mu 2.895 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.3091 _exptl_absorpt_correction_T_max 0.7226 _exptl_absorpt_process_details '(SADABS; Bruker, 2000)' _exptl_special_details ; ? ; _diffrn_ambient_temperature 293(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 'Nonius Kappa CCD' _diffrn_measurement_method '\f and \w scans' _diffrn_standards_number 0 _diffrn_standards_decay_% 0 _diffrn_reflns_number 34775 _diffrn_reflns_av_R_equivalents 0.0675 _diffrn_reflns_av_sigmaI/netI 0.0510 _diffrn_reflns_limit_h_min -14 _diffrn_reflns_limit_h_max 14 _diffrn_reflns_limit_k_min -18 _diffrn_reflns_limit_k_max 18 _diffrn_reflns_limit_l_min -22 _diffrn_reflns_limit_l_max 22 _diffrn_reflns_theta_min 1.70 _diffrn_reflns_theta_max 25.00 _reflns_number_total 6490 _reflns_number_gt 5292 _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 'ORTEP3 for Windows - Farrugia, L. J. J. Appl. Crystallogr. 1997, 30, 565' _computing_publication_material ; 'WinGX publication routines, Farrugia, L. J., J. Appl. Crystallogr., 1999, 32, 837-838 ; _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^)+(0.0688P)^2^+13.8866P] 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 6490 _refine_ls_number_parameters 376 _refine_ls_number_restraints 3 _refine_ls_R_factor_all 0.1039 _refine_ls_R_factor_gt 0.0813 _refine_ls_wR_factor_ref 0.1756 _refine_ls_wR_factor_gt 0.1647 _refine_ls_goodness_of_fit_ref 1.220 _refine_ls_restrained_S_all 1.223 _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 Sn1 Sn 0.43784(6) 0.83341(5) 0.74221(4) 0.0446(2) Uani 1 1 d . . . Sn2 Sn 0.18353(7) 0.78088(6) 0.60793(4) 0.0538(3) Uani 1 1 d . A . Sn3 Sn 0.44306(6) 0.77038(5) 0.57812(4) 0.0468(2) Uani 1 1 d . . . Sn4 Sn 0.70523(6) 0.82449(6) 0.68446(4) 0.0544(3) Uani 1 1 d . . . S1 S 0.1703(3) 0.8244(2) 0.78489(17) 0.0643(9) Uani 1 1 d . . . S2 S 0.7847(4) 0.7586(4) 0.5364(2) 0.1051(16) Uani 1 1 d . . . S3 S 0.7190(4) 0.8822(3) 0.85974(19) 0.0836(12) Uani 1 1 d . . . O1 O 0.5462(5) 0.8108(5) 0.6683(3) 0.0450(18) Uani 1 1 d . B . O2 O 0.3411(5) 0.7965(4) 0.6537(3) 0.0416(17) Uani 1 1 d . A . O3 O 0.2800(7) 0.7476(6) 0.5302(4) 0.067(2) Uani 1 1 d . A . O4 O 0.2854(7) 0.8453(8) 0.7979(5) 0.091(3) Uani 1 1 d . . . O5 O 0.1317(7) 0.8372(6) 0.7115(4) 0.072(3) Uani 1 1 d . . . O6 O 0.1455(11) 0.7426(7) 0.8095(6) 0.113(4) Uani 1 1 d . . . O7 O 0.6929(8) 0.7790(7) 0.5751(5) 0.087(3) Uani 1 1 d . B . O8 O 0.7773(19) 0.6707(11) 0.5123(10) 0.204(9) Uani 1 1 d . B . O9 O 0.8840(11) 0.7826(13) 0.5778(7) 0.165(7) Uani 1 1 d . B . O10 O 0.6594(7) 0.8722(6) 0.7905(4) 0.068(2) Uani 1 1 d . B . O11 O 0.7016(14) 0.8204(10) 0.9052(6) 0.157(6) Uani 1 1 d . B . O12 O 0.8358(10) 0.8860(14) 0.8537(8) 0.183(8) Uani 1 1 d . B . C1 C 0.4400(10) 0.9694(8) 0.7411(7) 0.064(3) Uani 1 1 d . . . H1A H 0.4302 0.9896 0.7877 0.077 Uiso 1 1 calc R . . H1B H 0.5111 0.9878 0.7320 0.077 Uiso 1 1 calc R . . C2 C 0.3618(14) 1.0129(9) 0.6915(9) 0.102(6) Uani 1 1 d . . . H2A H 0.3721 0.9959 0.6448 0.153 Uiso 1 1 calc R . . H2B H 0.3707 1.0745 0.6964 0.153 Uiso 1 1 calc R . . H2C H 0.2906 0.9971 0.7005 0.153 Uiso 1 1 calc R . . C3 C 0.4714(11) 0.7234(8) 0.8056(7) 0.072(4) Uani 1 1 d . . . H3A H 0.5462 0.7081 0.8044 0.087 Uiso 1 1 calc R . . H3B H 0.4635 0.7395 0.8535 0.087 Uiso 1 1 calc R . . C4 C 0.4059(14) 0.6453(10) 0.7882(9) 0.096(5) Uani 1 1 d . . . H4A H 0.4167 0.6254 0.7422 0.144 Uiso 1 1 calc R . . H4B H 0.3313 0.6588 0.7891 0.144 Uiso 1 1 calc R . . H4C H 0.4271 0.6006 0.8218 0.144 Uiso 1 1 calc R . . C5 C 0.1321(13) 0.6571(9) 0.6350(8) 0.082(5) Uani 1 1 d D . . H5A H 0.1641 0.6453 0.6825 0.098 Uiso 0.76(7) 1 calc PR A 1 H5B H 0.0549 0.6598 0.6357 0.098 Uiso 0.76(7) 1 calc PR A 1 H5C H 0.1923 0.6226 0.6560 0.098 Uiso 0.24(7) 1 d PR A 2 H5D H 0.0792 0.6613 0.6677 0.098 Uiso 0.24(7) 1 d PR A 2 C6 C 0.155(7) 0.581(2) 0.591(2) 0.21(3) Uani 0.76(7) 1 d P A 1 H6A H 0.1263 0.5292 0.6097 0.310 Uiso 0.76(7) 1 calc PR A 1 H6B H 0.2311 0.5747 0.5910 0.310 Uiso 0.76(7) 1 calc PR A 1 H6C H 0.1214 0.5895 0.5438 0.310 Uiso 0.76(7) 1 calc PR A 1 C6A C 0.081(5) 0.616(5) 0.565(2) 0.10(4) Uani 0.24(7) 1 d PD A 2 H6D H 0.0558 0.5583 0.5741 0.146 Uiso 0.24(7) 1 calc PR A 2 H6E H 0.1335 0.6125 0.5330 0.146 Uiso 0.24(7) 1 calc PR A 2 H6F H 0.0212 0.6505 0.5453 0.146 Uiso 0.24(7) 1 calc PR A 2 C7 C 0.1205(11) 0.8996(9) 0.5653(7) 0.071(4) Uani 1 1 d . . . H7A H 0.0495 0.9077 0.5796 0.085 Uiso 1 1 calc R A . H7B H 0.1657 0.9463 0.5859 0.085 Uiso 1 1 calc R . . C8 C 0.112(2) 0.9078(15) 0.4889(10) 0.175(12) Uani 1 1 d . A . H8A H 0.0679 0.8615 0.4675 0.262 Uiso 1 1 calc R . . H8B H 0.1820 0.9048 0.4741 0.262 Uiso 1 1 calc R . . H8C H 0.0790 0.9625 0.4750 0.262 Uiso 1 1 calc R . . C9 C 0.496(3) 0.6367(17) 0.5849(16) 0.094(11) Uani 0.63(4) 1 d P B 1 H9A H 0.5719 0.6362 0.6038 0.113 Uiso 0.63(4) 1 calc PR B 1 H9B H 0.4572 0.6072 0.6185 0.113 Uiso 0.63(4) 1 calc PR B 1 C10 C 0.486(5) 0.590(3) 0.526(3) 0.24(3) Uani 0.63(4) 1 d P B 1 H10A H 0.5001 0.5305 0.5366 0.357 Uiso 0.63(4) 1 calc PR B 1 H10B H 0.5353 0.6111 0.4954 0.357 Uiso 0.63(4) 1 calc PR B 1 H10C H 0.4134 0.5963 0.5028 0.357 Uiso 0.63(4) 1 calc PR B 1 C9A C 0.480(3) 0.649(3) 0.556(2) 0.051(13) Uiso 0.37(4) 1 d P B 2 H9C H 0.4136 0.6187 0.5386 0.061 Uiso 0.37(4) 1 calc PR B 2 H9D H 0.5245 0.6496 0.5183 0.061 Uiso 0.37(4) 1 calc PR B 2 C10A C 0.537(5) 0.596(3) 0.616(3) 0.10(2) Uani 0.37(4) 1 d P B 2 H10D H 0.5562 0.5405 0.5990 0.157 Uiso 0.37(4) 1 calc PR B 2 H10E H 0.4903 0.5886 0.6515 0.157 Uiso 0.37(4) 1 calc PR B 2 H10F H 0.6009 0.6263 0.6354 0.157 Uiso 0.37(4) 1 calc PR B 2 C11 C 0.4658(11) 0.8783(8) 0.5114(7) 0.067(4) Uani 1 1 d . B . H11A H 0.4179 0.9247 0.5217 0.081 Uiso 1 1 calc R . . H11B H 0.5390 0.8992 0.5224 0.081 Uiso 1 1 calc R . . C12 C 0.4463(15) 0.8587(13) 0.4354(7) 0.110(6) Uani 1 1 d . . . H12A H 0.4969 0.8158 0.4239 0.164 Uiso 1 1 calc R B . H12B H 0.4549 0.9106 0.4091 0.164 Uiso 1 1 calc R . . H12C H 0.3745 0.8370 0.4240 0.164 Uiso 1 1 calc R . . C13 C 0.7501(12) 0.9522(11) 0.6584(8) 0.096(5) Uani 1 1 d D B . H13A H 0.7438 0.9566 0.6077 0.115 Uiso 1 1 calc R . . H13B H 0.6985 0.9923 0.6743 0.115 Uiso 1 1 calc R . . C14 C 0.8595(14) 0.9813(14) 0.6871(10) 0.140(8) Uani 1 1 d D . . H14A H 0.8602 0.9965 0.7356 0.211 Uiso 1 1 calc R B . H14B H 0.8792 1.0310 0.6613 0.211 Uiso 1 1 calc R . . H14C H 0.9100 0.9353 0.6829 0.211 Uiso 1 1 calc R . . C15 C 0.7682(14) 0.7038(12) 0.7311(10) 0.112(7) Uani 1 1 d D B . H15A H 0.7382 0.6943 0.7747 0.135 Uiso 1 1 calc R . . H15B H 0.7455 0.6562 0.6998 0.135 Uiso 1 1 calc R . . C16 C 0.8861(17) 0.7039(18) 0.7452(12) 0.174(11) Uani 1 1 d D . . H16A H 0.9130 0.7604 0.7357 0.260 Uiso 1 1 calc R B . H16B H 0.9150 0.6620 0.7157 0.260 Uiso 1 1 calc R . . H16C H 0.9075 0.6894 0.7935 0.260 Uiso 1 1 calc R . . C17 C 0.1076(12) 0.9005(11) 0.8310(8) 0.092(5) Uani 1 1 d . . . H17A H 0.0311 0.8921 0.8228 0.138 Uiso 1 1 calc R . . H17B H 0.1251 0.9575 0.8158 0.138 Uiso 1 1 calc R . . H17C H 0.1315 0.8944 0.8801 0.138 Uiso 1 1 calc R . . C18 C 0.7718(15) 0.8246(14) 0.4626(9) 0.124(7) Uani 1 1 d . B . H18A H 0.8337 0.8174 0.4381 0.186 Uiso 1 1 calc R . . H18B H 0.7666 0.8840 0.4766 0.186 Uiso 1 1 calc R . . H18C H 0.7081 0.8087 0.4323 0.186 Uiso 1 1 calc R . . C19 C 0.6884(18) 0.9847(12) 0.8878(10) 0.140(8) Uani 1 1 d . B . H19A H 0.6141 0.9868 0.8953 0.211 Uiso 1 1 calc R . . H19B H 0.7015 1.0265 0.8528 0.211 Uiso 1 1 calc R . . H19C H 0.7328 0.9977 0.9309 0.211 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 Sn1 0.0498(5) 0.0496(5) 0.0343(4) -0.0001(3) 0.0045(3) 0.0046(4) Sn2 0.0498(5) 0.0634(5) 0.0475(5) 0.0086(4) 0.0037(4) -0.0035(4) Sn3 0.0564(5) 0.0468(4) 0.0384(4) -0.0029(3) 0.0107(4) 0.0018(4) Sn4 0.0437(5) 0.0702(6) 0.0497(5) 0.0093(4) 0.0071(4) 0.0064(4) S1 0.068(2) 0.079(2) 0.0477(18) -0.0033(16) 0.0154(16) 0.0105(18) S2 0.096(3) 0.154(5) 0.071(3) 0.006(3) 0.035(3) 0.027(3) S3 0.102(3) 0.097(3) 0.047(2) 0.005(2) -0.009(2) -0.010(2) O1 0.036(4) 0.062(5) 0.038(4) -0.002(3) 0.009(3) 0.001(3) O2 0.039(4) 0.053(4) 0.033(4) -0.002(3) 0.004(3) 0.001(3) O3 0.055(5) 0.095(7) 0.049(5) -0.018(5) 0.002(4) -0.009(5) O4 0.044(5) 0.165(10) 0.065(6) -0.025(6) 0.018(5) 0.004(6) O5 0.065(6) 0.100(7) 0.049(5) -0.002(5) 0.006(4) 0.018(5) O6 0.154(11) 0.088(8) 0.097(9) 0.032(7) 0.015(8) -0.007(8) O7 0.078(7) 0.132(9) 0.055(6) -0.012(6) 0.028(5) 0.011(6) O8 0.33(3) 0.139(14) 0.166(16) -0.003(12) 0.125(17) 0.069(15) O9 0.081(9) 0.31(2) 0.103(10) 0.020(12) 0.019(8) 0.041(11) O10 0.080(6) 0.082(6) 0.040(5) 0.000(4) -0.002(4) 0.012(5) O11 0.238(18) 0.153(12) 0.065(8) 0.048(8) -0.042(9) -0.037(11) O12 0.069(9) 0.34(2) 0.139(13) -0.049(14) -0.002(8) -0.006(12) C1 0.066(9) 0.056(7) 0.067(9) -0.008(6) -0.007(7) 0.017(6) C2 0.136(15) 0.058(9) 0.104(13) -0.006(9) -0.016(11) 0.006(10) C3 0.075(9) 0.067(9) 0.075(9) 0.035(7) 0.009(7) 0.002(7) C4 0.116(14) 0.070(10) 0.099(12) 0.032(9) 0.005(10) 0.006(9) C5 0.107(12) 0.066(9) 0.078(10) -0.013(8) 0.033(9) -0.036(9) C6 0.42(9) 0.046(16) 0.19(4) 0.01(2) 0.16(5) -0.01(3) C6A 0.08(5) 0.01(3) 0.22(10) 0.00(4) 0.09(5) -0.01(3) C7 0.067(9) 0.080(9) 0.065(9) 0.014(7) 0.004(7) 0.019(7) C8 0.25(3) 0.19(2) 0.091(14) 0.079(15) 0.048(16) 0.14(2) C9 0.17(3) 0.043(15) 0.06(2) -0.015(14) -0.03(2) 0.035(17) C10 0.38(8) 0.11(3) 0.20(5) -0.08(3) -0.08(5) 0.07(4) C10A 0.16(5) 0.06(3) 0.09(4) 0.02(3) -0.02(3) 0.03(3) C11 0.075(9) 0.061(8) 0.067(9) 0.022(7) 0.011(7) -0.001(7) C12 0.131(15) 0.144(16) 0.055(10) 0.019(10) 0.017(10) -0.016(13) C13 0.090(12) 0.113(13) 0.082(11) 0.018(10) 0.005(9) -0.043(10) C14 0.139(18) 0.16(2) 0.122(17) -0.011(15) 0.013(14) -0.070(16) C15 0.083(13) 0.130(15) 0.115(15) -0.010(12) -0.020(11) 0.052(11) C16 0.19(3) 0.22(3) 0.113(18) 0.043(19) 0.049(18) 0.05(2) C17 0.078(10) 0.116(13) 0.086(11) -0.023(10) 0.025(9) 0.018(9) C18 0.097(14) 0.20(2) 0.083(12) -0.002(13) 0.029(10) -0.026(14) C19 0.20(2) 0.113(15) 0.092(14) -0.035(12) -0.037(14) 0.013(15) _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 Sn1 O2 2.046(7) . ? Sn1 C1 2.098(12) . ? Sn1 C3 2.102(11) . ? Sn1 O1 2.110(7) . ? Sn1 O4 2.307(8) . ? Sn2 O2 2.073(7) . ? Sn2 O3 2.096(8) . ? Sn2 C5 2.100(13) . ? Sn2 C7 2.118(12) . ? Sn2 O5 2.336(8) . ? Sn3 C9A 1.99(4) . ? Sn3 O2 2.088(7) . ? Sn3 O1 2.125(7) . ? Sn3 C11 2.142(12) . ? Sn3 O3 2.164(8) . ? Sn3 C9 2.17(3) . ? Sn4 O1 1.989(7) . ? Sn4 C13 2.125(15) . ? Sn4 C15 2.172(17) . ? Sn4 O7 2.204(9) . ? Sn4 O10 2.305(8) . ? S1 O6 1.396(11) . ? S1 O5 1.448(9) . ? S1 O4 1.469(9) . ? S1 C17 1.718(14) . ? S2 O8 1.432(17) . ? S2 O9 1.441(16) . ? S2 O7 1.478(10) . ? S2 C18 1.737(19) . ? S3 O11 1.330(13) . ? S3 O10 1.453(8) . ? S3 O12 1.482(13) . ? S3 C19 1.728(18) . ? C1 C2 1.445(17) . ? C1 H1A 0.9700 . ? C1 H1B 0.9700 . ? C2 H2A 0.9600 . ? C2 H2B 0.9600 . ? C2 H2C 0.9600 . ? C3 C4 1.47(2) . ? C3 H3A 0.9700 . ? C3 H3B 0.9700 . ? C4 H4A 0.9600 . ? C4 H4B 0.9600 . ? C4 H4C 0.9600 . ? C5 C6 1.50(3) . ? C5 C6A 1.55(2) . ? C5 H5A 0.9700 . ? C5 H5B 0.9700 . ? C5 H5C 0.9700 . ? C5 H5D 0.9700 . ? C6 H6A 0.9600 . ? C6 H6B 0.9600 . ? C6 H6C 0.9600 . ? C6A H6D 0.9600 . ? C6A H6E 0.9600 . ? C6A H6F 0.9600 . ? C7 C8 1.47(2) . ? C7 H7A 0.9700 . ? C7 H7B 0.9700 . ? C8 H8A 0.9600 . ? C8 H8B 0.9600 . ? C8 H8C 0.9600 . ? C9 C10 1.33(5) . ? C9 H9A 0.9700 . ? C9 H9B 0.9700 . ? C10 H10A 0.9600 . ? C10 H10B 0.9600 . ? C10 H10C 0.9600 . ? C9A C10A 1.52(7) . ? C9A H9C 0.9700 . ? C9A H9D 0.9700 . ? C10A H10D 0.9600 . ? C10A H10E 0.9600 . ? C10A H10F 0.9600 . ? C11 C12 1.483(19) . ? C11 H11A 0.9700 . ? C11 H11B 0.9700 . ? C12 H12A 0.9600 . ? C12 H12B 0.9600 . ? C12 H12C 0.9600 . ? C13 C14 1.483(15) . ? C13 H13A 0.9700 . ? C13 H13B 0.9700 . ? C14 H14A 0.9600 . ? C14 H14B 0.9600 . ? C14 H14C 0.9600 . ? C15 C16 1.468(17) . ? C15 H15A 0.9700 . ? C15 H15B 0.9700 . ? C16 H16A 0.9600 . ? C16 H16B 0.9600 . ? C16 H16C 0.9600 . ? C17 H17A 0.9600 . ? C17 H17B 0.9600 . ? C17 H17C 0.9600 . ? C18 H18A 0.9600 . ? C18 H18B 0.9600 . ? C18 H18C 0.9600 . ? C19 H19A 0.9600 . ? C19 H19B 0.9600 . ? C19 H19C 0.9600 . ? 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 O2 Sn1 C1 106.1(4) . . ? O2 Sn1 C3 108.3(5) . . ? C1 Sn1 C3 144.2(5) . . ? O2 Sn1 O1 76.0(3) . . ? C1 Sn1 O1 98.5(4) . . ? C3 Sn1 O1 99.1(5) . . ? O2 Sn1 O4 88.2(3) . . ? C1 Sn1 O4 86.4(5) . . ? C3 Sn1 O4 85.0(5) . . ? O1 Sn1 O4 164.2(3) . . ? O2 Sn2 O3 74.3(3) . . ? O2 Sn2 C5 107.8(5) . . ? O3 Sn2 C5 100.0(5) . . ? O2 Sn2 C7 110.7(4) . . ? O3 Sn2 C7 99.0(4) . . ? C5 Sn2 C7 140.4(6) . . ? O2 Sn2 O5 86.8(3) . . ? O3 Sn2 O5 160.5(3) . . ? C5 Sn2 O5 90.1(5) . . ? C7 Sn2 O5 83.1(4) . . ? C9A Sn3 O2 120.5(12) . . ? C9A Sn3 O1 108.6(12) . . ? O2 Sn3 O1 74.8(3) . . ? C9A Sn3 C11 123.6(13) . . ? O2 Sn3 C11 113.9(4) . . ? O1 Sn3 C11 98.5(4) . . ? C9A Sn3 O3 89.2(13) . . ? O2 Sn3 O3 72.6(3) . . ? O1 Sn3 O3 147.4(3) . . ? C11 Sn3 O3 93.4(5) . . ? C9A Sn3 C9 15.9(12) . . ? O2 Sn3 C9 110.6(10) . . ? O1 Sn3 C9 94.5(8) . . ? C11 Sn3 C9 135.5(10) . . ? O3 Sn3 C9 98.0(9) . . ? O1 Sn4 C13 110.5(5) . . ? O1 Sn4 C15 106.2(6) . . ? C13 Sn4 C15 143.0(7) . . ? O1 Sn4 O7 82.3(3) . . ? C13 Sn4 O7 93.4(5) . . ? C15 Sn4 O7 95.8(6) . . ? O1 Sn4 O10 79.6(3) . . ? C13 Sn4 O10 90.8(5) . . ? C15 Sn4 O10 91.4(6) . . ? O7 Sn4 O10 161.7(3) . . ? O6 S1 O5 113.1(7) . . ? O6 S1 O4 113.3(8) . . ? O5 S1 O4 109.9(6) . . ? O6 S1 C17 108.0(8) . . ? O5 S1 C17 106.9(7) . . ? O4 S1 C17 105.2(7) . . ? O8 S2 O9 116.1(12) . . ? O8 S2 O7 110.0(10) . . ? O9 S2 O7 109.7(7) . . ? O8 S2 C18 107.2(10) . . ? O9 S2 C18 106.7(10) . . ? O7 S2 C18 106.7(8) . . ? O11 S3 O10 114.7(7) . . ? O11 S3 O12 108.8(11) . . ? O10 S3 O12 109.5(7) . . ? O11 S3 C19 113.0(11) . . ? O10 S3 C19 106.0(7) . . ? O12 S3 C19 104.3(11) . . ? Sn4 O1 Sn1 126.3(3) . . ? Sn4 O1 Sn3 130.9(3) . . ? Sn1 O1 Sn3 102.8(3) . . ? Sn1 O2 Sn2 145.2(4) . . ? Sn1 O2 Sn3 106.4(3) . . ? Sn2 O2 Sn3 108.3(3) . . ? Sn2 O3 Sn3 104.6(3) . . ? S1 O4 Sn1 138.9(6) . . ? S1 O5 Sn2 133.3(5) . . ? S2 O7 Sn4 125.5(6) . . ? S3 O10 Sn4 133.5(6) . . ? C2 C1 Sn1 117.5(9) . . ? C2 C1 H1A 107.9 . . ? Sn1 C1 H1A 107.9 . . ? C2 C1 H1B 107.9 . . ? Sn1 C1 H1B 107.9 . . ? H1A C1 H1B 107.2 . . ? C1 C2 H2A 109.5 . . ? C1 C2 H2B 109.5 . . ? H2A C2 H2B 109.5 . . ? C1 C2 H2C 109.5 . . ? H2A C2 H2C 109.5 . . ? H2B C2 H2C 109.5 . . ? C4 C3 Sn1 117.5(10) . . ? C4 C3 H3A 107.9 . . ? Sn1 C3 H3A 107.9 . . ? C4 C3 H3B 107.9 . . ? Sn1 C3 H3B 107.9 . . ? H3A C3 H3B 107.2 . . ? C3 C4 H4A 109.5 . . ? C3 C4 H4B 109.5 . . ? H4A C4 H4B 109.5 . . ? C3 C4 H4C 109.5 . . ? H4A C4 H4C 109.5 . . ? H4B C4 H4C 109.5 . . ? C6 C5 Sn2 119.3(14) . . ? C6A C5 Sn2 105(3) . . ? C6 C5 H5A 107.5 . . ? C6A C5 H5A 144.8 . . ? Sn2 C5 H5A 107.5 . . ? C6 C5 H5B 107.5 . . ? C6A C5 H5B 73.9 . . ? Sn2 C5 H5B 107.5 . . ? H5A C5 H5B 107.0 . . ? C6 C5 H5C 67.3 . . ? C6A C5 H5C 110.7 . . ? Sn2 C5 H5C 110.8 . . ? H5B C5 H5C 138.0 . . ? C6 C5 H5D 127.7 . . ? C6A C5 H5D 110.2 . . ? Sn2 C5 H5D 110.8 . . ? H5A C5 H5D 68.7 . . ? H5C C5 H5D 108.9 . . ? C5 C6 H6A 109.5 . . ? H5C C6 H6A 98.1 . . ? C5 C6 H6B 109.5 . . ? H5C C6 H6B 79.8 . . ? H6A C6 H6B 109.5 . . ? C5 C6 H6C 109.5 . . ? H5C C6 H6C 145.0 . . ? H6A C6 H6C 109.5 . . ? H6B C6 H6C 109.5 . . ? C5 C6A H6D 109.5 . . ? C5 C6A H6E 109.5 . . ? H6D C6A H6E 109.5 . . ? C5 C6A H6F 109.5 . . ? H6D C6A H6F 109.5 . . ? H6E C6A H6F 109.5 . . ? C8 C7 Sn2 116.2(11) . . ? C8 C7 H7A 108.2 . . ? Sn2 C7 H7A 108.2 . . ? C8 C7 H7B 108.2 . . ? Sn2 C7 H7B 108.2 . . ? H7A C7 H7B 107.4 . . ? C7 C8 H8A 109.5 . . ? C7 C8 H8B 109.5 . . ? H8A C8 H8B 109.5 . . ? C7 C8 H8C 109.5 . . ? H8A C8 H8C 109.5 . . ? H8B C8 H8C 109.5 . . ? C10 C9 Sn3 117(3) . . ? C10 C9 H9A 108.0 . . ? Sn3 C9 H9A 108.0 . . ? C10 C9 H9B 108.0 . . ? Sn3 C9 H9B 108.0 . . ? H9A C9 H9B 107.2 . . ? C9 C10 H10A 109.5 . . ? C9 C10 H10B 109.5 . . ? H10A C10 H10B 109.5 . . ? C9 C10 H10C 109.5 . . ? H10A C10 H10C 109.5 . . ? H10B C10 H10C 109.5 . . ? C10A C9A Sn3 116(3) . . ? C10A C9A H9C 108.3 . . ? Sn3 C9A H9C 108.3 . . ? C10A C9A H9D 108.3 . . ? Sn3 C9A H9D 108.3 . . ? H9C C9A H9D 107.4 . . ? C9A C10A H10D 109.5 . . ? C9A C10A H10E 109.5 . . ? H10D C10A H10E 109.5 . . ? C9A C10A H10F 109.5 . . ? H10D C10A H10F 109.5 . . ? H10E C10A H10F 109.5 . . ? C12 C11 Sn3 114.4(10) . . ? C12 C11 H11A 108.6 . . ? Sn3 C11 H11A 108.6 . . ? C12 C11 H11B 108.6 . . ? Sn3 C11 H11B 108.6 . . ? H11A C11 H11B 107.6 . . ? C11 C12 H12A 109.5 . . ? C11 C12 H12B 109.5 . . ? H12A C12 H12B 109.5 . . ? C11 C12 H12C 109.5 . . ? H12A C12 H12C 109.5 . . ? H12B C12 H12C 109.5 . . ? C14 C13 Sn4 116.8(13) . . ? C14 C13 H13A 108.1 . . ? Sn4 C13 H13A 108.1 . . ? C14 C13 H13B 108.1 . . ? Sn4 C13 H13B 108.1 . . ? H13A C13 H13B 107.3 . . ? C13 C14 H14A 109.5 . . ? C13 C14 H14B 109.5 . . ? H14A C14 H14B 109.5 . . ? C13 C14 H14C 109.5 . . ? H14A C14 H14C 109.5 . . ? H14B C14 H14C 109.5 . . ? C16 C15 Sn4 112.4(16) . . ? C16 C15 H15A 109.1 . . ? Sn4 C15 H15A 109.1 . . ? C16 C15 H15B 109.1 . . ? Sn4 C15 H15B 109.1 . . ? H15A C15 H15B 107.9 . . ? C15 C16 H16A 109.5 . . ? C15 C16 H16B 109.5 . . ? H16A C16 H16B 109.5 . . ? C15 C16 H16C 109.5 . . ? H16A C16 H16C 109.5 . . ? H16B C16 H16C 109.5 . . ? S1 C17 H17A 109.5 . . ? S1 C17 H17B 109.5 . . ? H17A C17 H17B 109.5 . . ? S1 C17 H17C 109.5 . . ? H17A C17 H17C 109.5 . . ? H17B C17 H17C 109.5 . . ? S2 C18 H18A 109.5 . . ? S2 C18 H18B 109.5 . . ? H18A C18 H18B 109.5 . . ? S2 C18 H18C 109.5 . . ? H18A C18 H18C 109.5 . . ? H18B C18 H18C 109.5 . . ? S3 C19 H19A 109.5 . . ? S3 C19 H19B 109.5 . . ? H19A C19 H19B 109.5 . . ? S3 C19 H19C 109.5 . . ? H19A C19 H19C 109.5 . . ? H19B C19 H19C 109.5 . . ? _diffrn_measured_fraction_theta_max 1.000 _diffrn_reflns_theta_full 25.00 _diffrn_measured_fraction_theta_full 1.000 _refine_diff_density_max 1.701 _refine_diff_density_min -0.877 _refine_diff_density_rms 0.157