data_shelxl _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'C40 H54 O4 P2 S4 Sn' _chemical_formula_sum 'C40 H54 O4 P2 S4 Sn' _chemical_formula_weight 907.76 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' 'P' 'P' 0.1023 0.0942 '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' _symmetry_space_group_name_Hall '-P 1' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 12.3211(16) _cell_length_b 14.0300(16) _cell_length_c 15.1473(19) _cell_angle_alpha 70.485(6) _cell_angle_beta 79.212(6) _cell_angle_gamma 68.642(6) _cell_volume 2292.1(5) _cell_formula_units_Z 2 _cell_measurement_temperature 296(2) _cell_measurement_reflns_used 9872 _cell_measurement_theta_min 2.20 _cell_measurement_theta_max 27.39 _exptl_crystal_description 'Rectangular' _exptl_crystal_colour 'Colorless' _exptl_crystal_size_max 0.13 _exptl_crystal_size_mid 0.10 _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_000 940 _exptl_absorpt_coefficient_mu 0.845 _exptl_absorpt_correction_type 'Multi-scan' _exptl_absorpt_correction_T_min 0.6345 _exptl_absorpt_correction_T_max 0.7456 _exptl_absorpt_process_details 'SADABS-2008/1 - Bruker AXS area detector scaling and absorption correction' _exptl_special_details ; ? ; _diffrn_ambient_temperature 296(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-II CCD' _diffrn_measurement_method '\f and \w scans' _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 39997 _diffrn_reflns_av_R_equivalents 0.0313 _diffrn_reflns_av_sigmaI/netI 0.0283 _diffrn_reflns_limit_h_min -16 _diffrn_reflns_limit_h_max 16 _diffrn_reflns_limit_k_min -18 _diffrn_reflns_limit_k_max 18 _diffrn_reflns_limit_l_min -19 _diffrn_reflns_limit_l_max 19 _diffrn_reflns_theta_min 1.43 _diffrn_reflns_theta_max 27.92 _reflns_number_total 10817 _reflns_number_gt 8608 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Bruker APEX2' _computing_cell_refinement 'Bruker SAINT' _computing_data_reduction 'Bruker SAINT' _computing_structure_solution 'Sir-92 (Altomare et al., 1993)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 2008)' _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^)+(0.0494P)^2^+1.0487P] 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 none _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 10817 _refine_ls_number_parameters 470 _refine_ls_number_restraints 6 _refine_ls_R_factor_all 0.0496 _refine_ls_R_factor_gt 0.0330 _refine_ls_wR_factor_ref 0.0973 _refine_ls_wR_factor_gt 0.0839 _refine_ls_goodness_of_fit_ref 0.986 _refine_ls_restrained_S_all 1.001 _refine_ls_shift/su_max 0.001 _refine_ls_shift/su_mean 0.000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group C1 C 0.0323(2) 0.3134(2) 0.2063(2) 0.0552(6) Uani 1 1 d . . . C2 C 0.0213(2) 0.2956(2) 0.1256(2) 0.0630(7) Uani 1 1 d . . . H2 H 0.0040 0.3520 0.0709 0.076 Uiso 1 1 calc R . . C3 C 0.0360(3) 0.1929(3) 0.1262(2) 0.0712(8) Uani 1 1 d . . . C4 C 0.0620(3) 0.1119(3) 0.2083(3) 0.0819(10) Uani 1 1 d . . . H4 H 0.0729 0.0425 0.2090 0.098 Uiso 1 1 calc R . . C5 C 0.0726(4) 0.1299(3) 0.2904(3) 0.0907(11) Uani 1 1 d . . . C6 C 0.0568(3) 0.2340(3) 0.2884(2) 0.0793(9) Uani 1 1 d . . . H6 H 0.0629 0.2489 0.3423 0.095 Uiso 1 1 calc R . . C7 C 0.0199(5) 0.1720(4) 0.0385(3) 0.1131(15) Uani 1 1 d . . . H7A H 0.0025 0.2377 -0.0117 0.170 Uiso 1 1 calc R . . H7B H -0.0435 0.1438 0.0506 0.170 Uiso 1 1 calc R . . H7C H 0.0904 0.1212 0.0209 0.170 Uiso 1 1 calc R . . C8 C 0.0944(7) 0.0413(4) 0.3814(4) 0.182(3) Uani 1 1 d . . . H8A H 0.0991 0.0692 0.4299 0.273 Uiso 1 1 calc R . . H8B H 0.1666 -0.0138 0.3739 0.273 Uiso 1 1 calc R . . H8C H 0.0315 0.0122 0.3982 0.273 Uiso 1 1 calc R . . C9 C -0.0137(2) 0.6069(2) 0.28429(19) 0.0553(6) Uani 1 1 d . . . C10 C -0.0933(2) 0.5631(2) 0.3413(2) 0.0590(7) Uani 1 1 d . . . H10 H -0.1206 0.5193 0.3231 0.071 Uiso 1 1 calc R . . C11 C -0.1337(2) 0.5848(2) 0.4275(2) 0.0618(7) Uani 1 1 d . . . C12 C -0.0900(3) 0.6493(3) 0.4524(2) 0.0708(8) Uani 1 1 d . . . H12 H -0.1150 0.6625 0.5103 0.085 Uiso 1 1 calc R . . C13 C -0.0113(3) 0.6944(3) 0.3945(3) 0.0790(9) Uani 1 1 d . . . C14 C 0.0275(3) 0.6727(2) 0.3086(2) 0.0711(8) Uani 1 1 d . . . H14 H 0.0810 0.7026 0.2681 0.085 Uiso 1 1 calc R . . C15 C -0.2226(3) 0.5388(3) 0.4903(3) 0.0868(10) Uani 1 1 d . . . H15A H -0.2418 0.4960 0.4616 0.130 Uiso 1 1 calc R . . H15B H -0.2918 0.5958 0.4999 0.130 Uiso 1 1 calc R . . H15C H -0.1914 0.4951 0.5497 0.130 Uiso 1 1 calc R . . C16 C 0.0329(5) 0.7674(4) 0.4223(4) 0.133(2) Uani 1 1 d . . . H16A H 0.0871 0.7915 0.3734 0.200 Uiso 1 1 calc R . . H16B H 0.0713 0.7289 0.4795 0.200 Uiso 1 1 calc R . . H16C H -0.0318 0.8279 0.4316 0.200 Uiso 1 1 calc R . . C17 C 0.7400(2) 0.1001(2) 0.3333(2) 0.0655(8) Uani 1 1 d . . . C18 C 0.6928(3) 0.0416(3) 0.4112(3) 0.0949(13) Uani 1 1 d . . . H18 H 0.6633 0.0662 0.4636 0.114 Uiso 1 1 calc R . . C19 C 0.6899(3) -0.0580(3) 0.4100(4) 0.1147(18) Uani 1 1 d . . . C20 C 0.7343(4) -0.0905(3) 0.3310(4) 0.1152(17) Uani 1 1 d . . . H20 H 0.7310 -0.1553 0.3299 0.138 Uiso 1 1 calc R . . C21 C 0.7836(4) -0.0317(3) 0.2533(3) 0.0962(12) Uani 1 1 d . . . C22 C 0.7863(3) 0.0644(3) 0.2558(3) 0.0755(9) Uani 1 1 d . . . H22 H 0.8198 0.1058 0.2045 0.091 Uiso 1 1 calc R . . C23 C 0.6403(5) -0.1257(4) 0.4980(5) 0.200(4) Uani 1 1 d . . . H23A H 0.6131 -0.0879 0.5446 0.300 Uiso 1 1 calc R . . H23B H 0.7002 -0.1922 0.5223 0.300 Uiso 1 1 calc R . . H23C H 0.5764 -0.1395 0.4827 0.300 Uiso 1 1 calc R . . C24 C 0.8346(6) -0.0705(4) 0.1673(4) 0.153(2) Uani 1 1 d . . . H24A H 0.8643 -0.0183 0.1206 0.229 Uiso 1 1 calc R . . H24B H 0.7749 -0.0805 0.1423 0.229 Uiso 1 1 calc R . . H24C H 0.8970 -0.1371 0.1847 0.229 Uiso 1 1 calc R . . C25 C 0.6572(3) 0.4914(3) 0.2900(3) 0.0688(8) Uani 1 1 d . . . C26 C 0.5668(3) 0.5397(3) 0.3461(3) 0.0861(10) Uani 1 1 d . . . H26 H 0.5336 0.4990 0.3982 0.103 Uiso 1 1 calc R . . C27 C 0.5268(4) 0.6499(4) 0.3231(4) 0.1003(13) Uani 1 1 d . . . C28 C 0.5786(4) 0.7061(3) 0.2446(4) 0.1000(13) Uani 1 1 d . . . H28 H 0.5520 0.7804 0.2287 0.120 Uiso 1 1 calc R . . C29 C 0.6692(4) 0.6564(3) 0.1879(3) 0.0862(10) Uani 1 1 d . . . C30 C 0.7078(3) 0.5466(3) 0.2117(3) 0.0745(9) Uani 1 1 d . . . H30 H 0.7674 0.5107 0.1751 0.089 Uiso 1 1 calc R . . C31 C 0.4273(6) 0.7063(5) 0.3849(4) 0.154(2) Uani 1 1 d . . . H31A H 0.4028 0.6537 0.4356 0.231 Uiso 1 1 calc R . . H31B H 0.3625 0.7528 0.3478 0.231 Uiso 1 1 calc R . . H31C H 0.4544 0.7475 0.4098 0.231 Uiso 1 1 calc R . . C32 C 0.7264(5) 0.7191(4) 0.1033(4) 0.1172(16) Uani 1 1 d . . . H32A H 0.6894 0.7942 0.0960 0.176 Uiso 1 1 calc R . . H32B H 0.7185 0.7035 0.0482 0.176 Uiso 1 1 calc R . . H32C H 0.8078 0.6995 0.1118 0.176 Uiso 1 1 calc R . . C33 C 0.4342(3) 0.2597(3) 0.1296(3) 0.0779(9) Uani 1 1 d D . . H33A H 0.3638 0.2686 0.1035 0.093 Uiso 1 1 calc R A 1 H33B H 0.4950 0.2613 0.0786 0.093 Uiso 1 1 calc R A 1 C34 C 0.4694(12) 0.1530(7) 0.1993(9) 0.113(2) Uani 0.473(8) 1 d PD B 1 H34A H 0.4261 0.1577 0.2590 0.136 Uiso 0.473(8) 1 calc PR B 1 H34B H 0.5518 0.1318 0.2082 0.136 Uiso 0.473(8) 1 calc PR B 1 C34' C 0.3858(10) 0.1770(6) 0.1873(8) 0.113(2) Uani 0.527(8) 1 d PD B 2 H34C H 0.3042 0.1996 0.1755 0.136 Uiso 0.527(8) 1 calc PR B 2 H34D H 0.3890 0.1698 0.2528 0.136 Uiso 0.527(8) 1 calc PR B 2 C35 C 0.4483(11) 0.0674(6) 0.1705(9) 0.246(5) Uani 1 1 d D . . H35A H 0.5139 0.0561 0.1241 0.296 Uiso 1 1 calc R B 1 H35B H 0.4741 0.0075 0.2257 0.296 Uiso 1 1 calc R B 1 C36 C 0.3884(11) 0.0358(11) 0.1442(14) 0.260(9) Uani 0.665(11) 1 d PD B 1 H36A H 0.4357 -0.0241 0.1218 0.390 Uiso 0.665(11) 1 calc PR B 1 H36B H 0.3453 0.0917 0.0941 0.390 Uiso 0.665(11) 1 calc PR B 1 H36C H 0.3348 0.0140 0.1951 0.390 Uiso 0.665(11) 1 calc PR B 1 C36' C 0.500(2) 0.047(2) 0.0847(18) 0.260(9) Uani 0.335(11) 1 d PD B 2 H36D H 0.5384 -0.0283 0.0951 0.390 Uiso 0.335(11) 1 calc PR B 2 H36E H 0.5563 0.0839 0.0589 0.390 Uiso 0.335(11) 1 calc PR B 2 H36F H 0.4409 0.0722 0.0415 0.390 Uiso 0.335(11) 1 calc PR B 2 C37 C 0.4129(2) 0.5513(2) 0.1170(2) 0.0596(7) Uani 1 1 d . . . H37A H 0.4879 0.5506 0.1288 0.071 Uiso 1 1 calc R B . H37B H 0.4114 0.5685 0.0496 0.071 Uiso 1 1 calc R . . C38 C 0.3191(3) 0.6396(2) 0.1493(2) 0.0715(8) Uani 1 1 d . B . H38A H 0.3233 0.6263 0.2159 0.086 Uiso 1 1 calc R . . H38B H 0.2432 0.6393 0.1406 0.086 Uiso 1 1 calc R . . C39 C 0.3304(3) 0.7486(3) 0.0964(3) 0.0849(10) Uani 1 1 d . . . H39A H 0.4058 0.7489 0.1065 0.102 Uiso 1 1 calc R B . H39B H 0.3289 0.7604 0.0298 0.102 Uiso 1 1 calc R . . C40 C 0.2369(5) 0.8388(3) 0.1247(4) 0.136(2) Uani 1 1 d . B . H40A H 0.2492 0.9051 0.0882 0.203 Uiso 1 1 calc R . . H40B H 0.2394 0.8292 0.1901 0.203 Uiso 1 1 calc R . . H40C H 0.1620 0.8402 0.1138 0.203 Uiso 1 1 calc R . . O1 O 0.00898(15) 0.41908(16) 0.20752(14) 0.0604(5) Uani 1 1 d . . . O2 O 0.02673(17) 0.58980(15) 0.19496(13) 0.0610(5) Uani 1 1 d . . . O3 O 0.74488(17) 0.19778(16) 0.33600(15) 0.0670(5) Uani 1 1 d . . . O4 O 0.70298(18) 0.37888(17) 0.31899(16) 0.0712(5) Uani 1 1 d . . . P1 P 0.10636(6) 0.47605(6) 0.18199(5) 0.04981(15) Uani 1 1 d . B . P2 P 0.65963(6) 0.30858(6) 0.27824(5) 0.05450(16) Uani 1 1 d . B . S1 S 0.21766(6) 0.40279(6) 0.28511(4) 0.05351(15) Uani 1 1 d . . . S2 S 0.18071(7) 0.49092(7) 0.05649(5) 0.06447(19) Uani 1 1 d . . . S3 S 0.49431(6) 0.31894(6) 0.33361(5) 0.05882(17) Uani 1 1 d . . . S4 S 0.67863(7) 0.33852(7) 0.14344(5) 0.06453(18) Uani 1 1 d . . . Sn1 Sn 0.402178(15) 0.393624(13) 0.179970(12) 0.04840(7) Uani 1 1 d . B . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 C1 0.0440(13) 0.0652(16) 0.0607(16) -0.0219(14) 0.0019(11) -0.0223(12) C2 0.0598(16) 0.0695(18) 0.0614(17) -0.0191(14) -0.0081(13) -0.0211(14) C3 0.0743(19) 0.080(2) 0.071(2) -0.0293(18) 0.0021(16) -0.0353(17) C4 0.090(2) 0.068(2) 0.099(3) -0.025(2) -0.001(2) -0.0407(18) C5 0.126(3) 0.081(2) 0.074(2) -0.0017(19) -0.018(2) -0.059(2) C6 0.102(3) 0.092(2) 0.0603(19) -0.0166(18) -0.0041(17) -0.056(2) C7 0.174(5) 0.114(3) 0.089(3) -0.050(3) 0.002(3) -0.076(3) C8 0.346(11) 0.122(4) 0.108(4) 0.033(3) -0.071(5) -0.143(6) C9 0.0525(14) 0.0498(14) 0.0545(15) -0.0168(12) -0.0112(12) -0.0013(11) C10 0.0531(14) 0.0635(17) 0.0603(16) -0.0237(14) -0.0151(12) -0.0085(12) C11 0.0513(14) 0.0679(17) 0.0587(16) -0.0217(14) -0.0119(12) -0.0039(13) C12 0.0664(18) 0.074(2) 0.072(2) -0.0408(17) -0.0061(15) -0.0052(15) C13 0.078(2) 0.073(2) 0.099(3) -0.052(2) -0.0004(19) -0.0185(17) C14 0.0732(19) 0.0603(17) 0.083(2) -0.0312(16) 0.0049(16) -0.0210(15) C15 0.078(2) 0.120(3) 0.070(2) -0.039(2) 0.0062(17) -0.036(2) C16 0.156(5) 0.142(4) 0.158(5) -0.105(4) 0.032(4) -0.080(4) C17 0.0489(14) 0.0553(16) 0.074(2) 0.0013(14) -0.0145(13) -0.0098(12) C18 0.069(2) 0.074(2) 0.087(3) 0.0127(19) 0.0058(18) -0.0003(17) C19 0.067(2) 0.062(2) 0.150(4) 0.026(2) 0.012(2) -0.0084(18) C20 0.082(3) 0.059(2) 0.177(5) -0.003(3) -0.019(3) -0.016(2) C21 0.104(3) 0.059(2) 0.116(3) -0.013(2) -0.029(3) -0.016(2) C22 0.075(2) 0.0624(19) 0.076(2) -0.0066(16) -0.0075(17) -0.0186(16) C23 0.139(5) 0.086(3) 0.249(8) 0.045(4) 0.074(5) -0.021(3) C24 0.221(7) 0.093(3) 0.139(5) -0.054(3) -0.035(5) -0.018(4) C25 0.0655(18) 0.0689(19) 0.083(2) -0.0256(17) -0.0270(16) -0.0214(15) C26 0.093(3) 0.083(2) 0.089(3) -0.028(2) -0.021(2) -0.026(2) C27 0.107(3) 0.091(3) 0.112(3) -0.044(3) -0.024(3) -0.021(2) C28 0.118(3) 0.067(2) 0.124(4) -0.029(2) -0.051(3) -0.019(2) C29 0.095(3) 0.081(2) 0.100(3) -0.022(2) -0.034(2) -0.038(2) C30 0.0652(18) 0.077(2) 0.095(2) -0.0243(19) -0.0228(17) -0.0298(16) C31 0.170(6) 0.122(4) 0.155(5) -0.076(4) 0.001(4) -0.005(4) C32 0.147(4) 0.094(3) 0.124(4) -0.012(3) -0.031(3) -0.062(3) C33 0.089(2) 0.073(2) 0.086(2) -0.0467(19) 0.0053(18) -0.0281(18) C34 0.118(6) 0.066(4) 0.170(6) -0.052(4) -0.022(7) -0.024(4) C34' 0.118(6) 0.066(4) 0.170(6) -0.052(4) -0.022(7) -0.024(4) C35 0.326(13) 0.126(6) 0.352(14) -0.117(7) -0.073(12) -0.081(7) C36 0.157(10) 0.189(11) 0.49(3) -0.192(15) -0.062(14) -0.017(9) C36' 0.157(10) 0.189(11) 0.49(3) -0.192(15) -0.062(14) -0.017(9) C37 0.0608(16) 0.0541(15) 0.0587(16) -0.0055(13) -0.0074(13) -0.0213(13) C38 0.0745(19) 0.0568(17) 0.082(2) -0.0210(16) 0.0032(16) -0.0238(15) C39 0.089(2) 0.0571(19) 0.106(3) -0.0173(19) -0.004(2) -0.0280(17) C40 0.157(5) 0.066(2) 0.175(5) -0.036(3) 0.014(4) -0.038(3) O1 0.0460(9) 0.0667(12) 0.0730(13) -0.0296(10) -0.0001(9) -0.0171(8) O2 0.0679(12) 0.0541(11) 0.0523(11) -0.0146(9) -0.0089(9) -0.0086(9) O3 0.0579(11) 0.0634(12) 0.0710(13) -0.0099(10) -0.0225(10) -0.0098(9) O4 0.0670(12) 0.0687(13) 0.0821(14) -0.0166(11) -0.0283(11) -0.0206(10) P1 0.0476(3) 0.0544(4) 0.0466(3) -0.0167(3) -0.0041(3) -0.0136(3) P2 0.0489(3) 0.0560(4) 0.0554(4) -0.0108(3) -0.0123(3) -0.0142(3) S1 0.0495(3) 0.0655(4) 0.0408(3) -0.0108(3) -0.0039(2) -0.0173(3) S2 0.0676(4) 0.0819(5) 0.0428(3) -0.0183(3) -0.0049(3) -0.0226(4) S3 0.0520(3) 0.0715(4) 0.0461(3) -0.0093(3) -0.0053(3) -0.0185(3) S4 0.0580(4) 0.0714(5) 0.0556(4) -0.0129(3) 0.0008(3) -0.0189(3) Sn1 0.05298(11) 0.04748(11) 0.04442(10) -0.01279(7) -0.00265(7) -0.01697(7) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag C1 C6 1.359(4) . ? C1 C2 1.366(4) . ? C1 O1 1.410(3) . ? C2 C3 1.382(4) . ? C2 H2 0.9300 . ? C3 C4 1.373(5) . ? C3 C7 1.514(5) . ? C4 C5 1.386(5) . ? C4 H4 0.9300 . ? C5 C6 1.391(5) . ? C5 C8 1.506(6) . ? C6 H6 0.9300 . ? C7 H7A 0.9600 . ? C7 H7B 0.9600 . ? C7 H7C 0.9600 . ? C8 H8A 0.9600 . ? C8 H8B 0.9600 . ? C8 H8C 0.9600 . ? C9 C10 1.361(4) . ? C9 C14 1.373(4) . ? C9 O2 1.419(3) . ? C10 C11 1.400(4) . ? C10 H10 0.9300 . ? C11 C12 1.382(4) . ? C11 C15 1.496(5) . ? C12 C13 1.366(5) . ? C12 H12 0.9300 . ? C13 C14 1.392(5) . ? C13 C16 1.518(5) . ? C14 H14 0.9300 . ? C15 H15A 0.9600 . ? C15 H15B 0.9600 . ? C15 H15C 0.9600 . ? C16 H16A 0.9600 . ? C16 H16B 0.9600 . ? C16 H16C 0.9600 . ? C17 C18 1.359(5) . ? C17 C22 1.374(5) . ? C17 O3 1.408(4) . ? C18 C19 1.417(6) . ? C18 H18 0.9300 . ? C19 C20 1.371(7) . ? C19 C23 1.524(6) . ? C20 C21 1.372(6) . ? C20 H20 0.9300 . ? C21 C22 1.373(5) . ? C21 C24 1.518(7) . ? C22 H22 0.9300 . ? C23 H23A 0.9600 . ? C23 H23B 0.9600 . ? C23 H23C 0.9600 . ? C24 H24A 0.9600 . ? C24 H24B 0.9600 . ? C24 H24C 0.9600 . ? C25 C30 1.363(5) . ? C25 C26 1.379(5) . ? C25 O4 1.408(4) . ? C26 C27 1.379(6) . ? C26 H26 0.9300 . ? C27 C28 1.378(6) . ? C27 C31 1.537(7) . ? C28 C29 1.394(6) . ? C28 H28 0.9300 . ? C29 C30 1.374(5) . ? C29 C32 1.508(6) . ? C30 H30 0.9300 . ? C31 H31A 0.9600 . ? C31 H31B 0.9600 . ? C31 H31C 0.9600 . ? C32 H32A 0.9600 . ? C32 H32B 0.9600 . ? C32 H32C 0.9600 . ? C33 C34' 1.448(9) . ? C33 C34 1.479(10) . ? C33 Sn1 2.139(3) . ? C33 H33A 0.9700 . ? C33 H33B 0.9700 . ? C34 C35 1.523(10) . ? C34 H34A 0.9700 . ? C34 H34B 0.9700 . ? C34' C35 1.533(10) . ? C34' H34C 0.9700 . ? C34' H34D 0.9700 . ? C35 C36 1.169(11) . ? C35 C36' 1.408(18) . ? C35 H35A 0.9700 . ? C35 H35B 0.9700 . ? C36 H36A 0.9600 . ? C36 H36B 0.9600 . ? C36 H36C 0.9600 . ? C36' H36D 0.9600 . ? C36' H36E 0.9600 . ? C36' H36F 0.9600 . ? C37 C38 1.503(4) . ? C37 Sn1 2.140(3) . ? C37 H37A 0.9700 . ? C37 H37B 0.9700 . ? C38 C39 1.515(4) . ? C38 H38A 0.9700 . ? C38 H38B 0.9700 . ? C39 C40 1.493(6) . ? C39 H39A 0.9700 . ? C39 H39B 0.9700 . ? C40 H40A 0.9600 . ? C40 H40B 0.9600 . ? C40 H40C 0.9600 . ? O1 P1 1.5958(19) . ? O2 P1 1.5952(19) . ? O3 P2 1.591(2) . ? O4 P2 1.598(2) . ? P1 S2 1.9284(10) . ? P1 S1 2.0198(10) . ? P2 S4 1.9288(11) . ? P2 S3 2.0249(10) . ? S1 Sn1 2.5080(7) . ? S3 Sn1 2.5092(8) . ? 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 C6 C1 C2 122.7(3) . . ? C6 C1 O1 117.8(3) . . ? C2 C1 O1 119.3(3) . . ? C1 C2 C3 119.4(3) . . ? C1 C2 H2 120.3 . . ? C3 C2 H2 120.3 . . ? C4 C3 C2 118.5(3) . . ? C4 C3 C7 121.3(3) . . ? C2 C3 C7 120.2(3) . . ? C3 C4 C5 122.2(3) . . ? C3 C4 H4 118.9 . . ? C5 C4 H4 118.9 . . ? C4 C5 C6 118.4(3) . . ? C4 C5 C8 121.6(4) . . ? C6 C5 C8 119.9(4) . . ? C1 C6 C5 118.9(3) . . ? C1 C6 H6 120.6 . . ? C5 C6 H6 120.6 . . ? C3 C7 H7A 109.5 . . ? C3 C7 H7B 109.5 . . ? H7A C7 H7B 109.5 . . ? C3 C7 H7C 109.5 . . ? H7A C7 H7C 109.5 . . ? H7B C7 H7C 109.5 . . ? C5 C8 H8A 109.5 . . ? C5 C8 H8B 109.5 . . ? H8A C8 H8B 109.5 . . ? C5 C8 H8C 109.5 . . ? H8A C8 H8C 109.5 . . ? H8B C8 H8C 109.5 . . ? C10 C9 C14 121.8(3) . . ? C10 C9 O2 121.1(3) . . ? C14 C9 O2 117.0(3) . . ? C9 C10 C11 119.2(3) . . ? C9 C10 H10 120.4 . . ? C11 C10 H10 120.4 . . ? C12 C11 C10 118.6(3) . . ? C12 C11 C15 121.5(3) . . ? C10 C11 C15 119.9(3) . . ? C13 C12 C11 122.1(3) . . ? C13 C12 H12 119.0 . . ? C11 C12 H12 119.0 . . ? C12 C13 C14 118.7(3) . . ? C12 C13 C16 121.0(3) . . ? C14 C13 C16 120.2(4) . . ? C9 C14 C13 119.5(3) . . ? C9 C14 H14 120.2 . . ? C13 C14 H14 120.2 . . ? C11 C15 H15A 109.5 . . ? C11 C15 H15B 109.5 . . ? H15A C15 H15B 109.5 . . ? C11 C15 H15C 109.5 . . ? H15A C15 H15C 109.5 . . ? H15B C15 H15C 109.5 . . ? C13 C16 H16A 109.5 . . ? C13 C16 H16B 109.5 . . ? H16A C16 H16B 109.5 . . ? C13 C16 H16C 109.5 . . ? H16A C16 H16C 109.5 . . ? H16B C16 H16C 109.5 . . ? C18 C17 C22 122.0(3) . . ? C18 C17 O3 117.5(3) . . ? C22 C17 O3 120.4(3) . . ? C17 C18 C19 117.9(4) . . ? C17 C18 H18 121.0 . . ? C19 C18 H18 121.0 . . ? C20 C19 C18 118.7(4) . . ? C20 C19 C23 123.0(5) . . ? C18 C19 C23 118.3(5) . . ? C19 C20 C21 122.9(4) . . ? C19 C20 H20 118.6 . . ? C21 C20 H20 118.6 . . ? C20 C21 C22 117.6(4) . . ? C20 C21 C24 121.9(4) . . ? C22 C21 C24 120.5(4) . . ? C21 C22 C17 120.8(4) . . ? C21 C22 H22 119.6 . . ? C17 C22 H22 119.6 . . ? C19 C23 H23A 109.5 . . ? C19 C23 H23B 109.5 . . ? H23A C23 H23B 109.5 . . ? C19 C23 H23C 109.5 . . ? H23A C23 H23C 109.5 . . ? H23B C23 H23C 109.5 . . ? C21 C24 H24A 109.5 . . ? C21 C24 H24B 109.5 . . ? H24A C24 H24B 109.5 . . ? C21 C24 H24C 109.5 . . ? H24A C24 H24C 109.5 . . ? H24B C24 H24C 109.5 . . ? C30 C25 C26 123.5(3) . . ? C30 C25 O4 118.8(3) . . ? C26 C25 O4 117.5(3) . . ? C25 C26 C27 118.5(4) . . ? C25 C26 H26 120.8 . . ? C27 C26 H26 120.8 . . ? C28 C27 C26 118.2(4) . . ? C28 C27 C31 122.0(4) . . ? C26 C27 C31 119.8(5) . . ? C27 C28 C29 122.8(4) . . ? C27 C28 H28 118.6 . . ? C29 C28 H28 118.6 . . ? C30 C29 C28 118.2(4) . . ? C30 C29 C32 119.7(4) . . ? C28 C29 C32 122.1(4) . . ? C25 C30 C29 118.7(4) . . ? C25 C30 H30 120.6 . . ? C29 C30 H30 120.6 . . ? C27 C31 H31A 109.5 . . ? C27 C31 H31B 109.5 . . ? H31A C31 H31B 109.5 . . ? C27 C31 H31C 109.5 . . ? H31A C31 H31C 109.5 . . ? H31B C31 H31C 109.5 . . ? C29 C32 H32A 109.5 . . ? C29 C32 H32B 109.5 . . ? H32A C32 H32B 109.5 . . ? C29 C32 H32C 109.5 . . ? H32A C32 H32C 109.5 . . ? H32B C32 H32C 109.5 . . ? C34' C33 Sn1 117.2(4) . . ? C34 C33 Sn1 116.3(4) . . ? C34' C33 H33A 70.9 . . ? C34 C33 H33A 108.2 . . ? Sn1 C33 H33A 108.2 . . ? C34' C33 H33B 132.8 . . ? C34 C33 H33B 108.2 . . ? Sn1 C33 H33B 108.2 . . ? H33A C33 H33B 107.4 . . ? C33 C34 C35 113.1(9) . . ? C33 C34 H34A 109.0 . . ? C35 C34 H34A 109.0 . . ? C33 C34 H34B 109.0 . . ? C35 C34 H34B 109.0 . . ? H34A C34 H34B 107.8 . . ? C33 C34' C35 114.3(8) . . ? C33 C34' H34C 108.7 . . ? C35 C34' H34C 108.7 . . ? C33 C34' H34D 108.7 . . ? C35 C34' H34D 108.7 . . ? H34C C34' H34D 107.6 . . ? C36 C35 C36' 72.0(13) . . ? C36 C35 C34 151.6(13) . . ? C36' C35 C34 119.7(17) . . ? C36 C35 C34' 113.8(13) . . ? C36' C35 C34' 126.9(15) . . ? C36 C35 H35A 98.7 . . ? C34 C35 H35A 98.7 . . ? C34' C35 H35A 121.8 . . ? C36 C35 H35B 98.7 . . ? C36' C35 H35B 114.4 . . ? C34 C35 H35B 98.7 . . ? C34' C35 H35B 116.3 . . ? H35A C35 H35B 103.9 . . ? 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 . . ? C35 C36' H36D 109.5 . . ? C35 C36' H36E 109.5 . . ? H36D C36' H36E 109.5 . . ? C35 C36' H36F 109.5 . . ? H36D C36' H36F 109.5 . . ? H36E C36' H36F 109.5 . . ? C38 C37 Sn1 116.5(2) . . ? C38 C37 H37A 108.2 . . ? Sn1 C37 H37A 108.2 . . ? C38 C37 H37B 108.2 . . ? Sn1 C37 H37B 108.2 . . ? H37A C37 H37B 107.3 . . ? C37 C38 C39 112.3(3) . . ? C37 C38 H38A 109.1 . . ? C39 C38 H38A 109.1 . . ? C37 C38 H38B 109.1 . . ? C39 C38 H38B 109.1 . . ? H38A C38 H38B 107.9 . . ? C40 C39 C38 114.0(3) . . ? C40 C39 H39A 108.8 . . ? C38 C39 H39A 108.8 . . ? C40 C39 H39B 108.8 . . ? C38 C39 H39B 108.8 . . ? H39A C39 H39B 107.7 . . ? C39 C40 H40A 109.5 . . ? C39 C40 H40B 109.5 . . ? H40A C40 H40B 109.5 . . ? C39 C40 H40C 109.5 . . ? H40A C40 H40C 109.5 . . ? H40B C40 H40C 109.5 . . ? C1 O1 P1 123.33(16) . . ? C9 O2 P1 122.97(17) . . ? C17 O3 P2 120.71(18) . . ? C25 O4 P2 121.04(18) . . ? O2 P1 O1 98.94(11) . . ? O2 P1 S2 110.92(8) . . ? O1 P1 S2 115.63(8) . . ? O2 P1 S1 107.82(8) . . ? O1 P1 S1 107.54(8) . . ? S2 P1 S1 114.66(4) . . ? O3 P2 O4 94.08(11) . . ? O3 P2 S4 116.01(9) . . ? O4 P2 S4 115.33(10) . . ? O3 P2 S3 107.79(9) . . ? O4 P2 S3 107.55(9) . . ? S4 P2 S3 114.08(5) . . ? P1 S1 Sn1 96.60(3) . . ? P2 S3 Sn1 96.38(3) . . ? C33 Sn1 C37 134.43(13) . . ? C33 Sn1 S1 104.81(10) . . ? C37 Sn1 S1 109.35(8) . . ? C33 Sn1 S3 105.91(10) . . ? C37 Sn1 S3 107.52(8) . . ? S1 Sn1 S3 82.68(2) . . ? 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 C6 C1 C2 C3 -0.4(4) . . . . ? O1 C1 C2 C3 -175.5(2) . . . . ? C1 C2 C3 C4 -0.3(5) . . . . ? C1 C2 C3 C7 177.8(3) . . . . ? C2 C3 C4 C5 0.7(6) . . . . ? C7 C3 C4 C5 -177.4(4) . . . . ? C3 C4 C5 C6 -0.3(6) . . . . ? C3 C4 C5 C8 176.5(5) . . . . ? C2 C1 C6 C5 0.7(5) . . . . ? O1 C1 C6 C5 175.9(3) . . . . ? C4 C5 C6 C1 -0.4(6) . . . . ? C8 C5 C6 C1 -177.2(5) . . . . ? C14 C9 C10 C11 -0.6(4) . . . . ? O2 C9 C10 C11 -177.9(2) . . . . ? C9 C10 C11 C12 -0.7(4) . . . . ? C9 C10 C11 C15 179.0(3) . . . . ? C10 C11 C12 C13 1.7(5) . . . . ? C15 C11 C12 C13 -178.0(3) . . . . ? C11 C12 C13 C14 -1.2(5) . . . . ? C11 C12 C13 C16 178.3(4) . . . . ? C10 C9 C14 C13 1.0(5) . . . . ? O2 C9 C14 C13 178.5(3) . . . . ? C12 C13 C14 C9 -0.1(5) . . . . ? C16 C13 C14 C9 -179.7(4) . . . . ? C22 C17 C18 C19 -1.4(5) . . . . ? O3 C17 C18 C19 -178.6(3) . . . . ? C17 C18 C19 C20 -0.1(6) . . . . ? C17 C18 C19 C23 178.3(4) . . . . ? C18 C19 C20 C21 1.2(7) . . . . ? C23 C19 C20 C21 -177.0(5) . . . . ? C19 C20 C21 C22 -0.9(7) . . . . ? C19 C20 C21 C24 178.7(5) . . . . ? C20 C21 C22 C17 -0.6(6) . . . . ? C24 C21 C22 C17 179.8(4) . . . . ? C18 C17 C22 C21 1.8(5) . . . . ? O3 C17 C22 C21 178.9(3) . . . . ? C30 C25 C26 C27 -1.4(5) . . . . ? O4 C25 C26 C27 175.0(3) . . . . ? C25 C26 C27 C28 0.5(6) . . . . ? C25 C26 C27 C31 -179.2(4) . . . . ? C26 C27 C28 C29 0.0(6) . . . . ? C31 C27 C28 C29 179.7(4) . . . . ? C27 C28 C29 C30 0.2(6) . . . . ? C27 C28 C29 C32 -178.9(4) . . . . ? C26 C25 C30 C29 1.6(5) . . . . ? O4 C25 C30 C29 -174.7(3) . . . . ? C28 C29 C30 C25 -0.9(5) . . . . ? C32 C29 C30 C25 178.1(3) . . . . ? C34' C33 C34 C35 57.5(10) . . . . ? Sn1 C33 C34 C35 159.2(8) . . . . ? C34 C33 C34' C35 -57.8(9) . . . . ? Sn1 C33 C34' C35 -157.0(7) . . . . ? C33 C34 C35 C36 -51(4) . . . . ? C33 C34 C35 C36' 57(2) . . . . ? C33 C34 C35 C34' -55.8(10) . . . . ? C33 C34' C35 C36 -118.9(17) . . . . ? C33 C34' C35 C36' -34(2) . . . . ? C33 C34' C35 C34 58.5(10) . . . . ? Sn1 C37 C38 C39 -176.6(2) . . . . ? C37 C38 C39 C40 178.4(4) . . . . ? C6 C1 O1 P1 94.3(3) . . . . ? C2 C1 O1 P1 -90.4(3) . . . . ? C10 C9 O2 P1 -68.0(3) . . . . ? C14 C9 O2 P1 114.5(3) . . . . ? C18 C17 O3 P2 -107.2(3) . . . . ? C22 C17 O3 P2 75.6(3) . . . . ? C30 C25 O4 P2 -87.2(3) . . . . ? C26 C25 O4 P2 96.2(3) . . . . ? C9 O2 P1 O1 74.9(2) . . . . ? C9 O2 P1 S2 -163.21(19) . . . . ? C9 O2 P1 S1 -36.9(2) . . . . ? C1 O1 P1 O2 179.3(2) . . . . ? C1 O1 P1 S2 60.9(2) . . . . ? C1 O1 P1 S1 -68.7(2) . . . . ? C17 O3 P2 O4 175.4(2) . . . . ? C17 O3 P2 S4 -63.8(2) . . . . ? C17 O3 P2 S3 65.5(2) . . . . ? C25 O4 P2 O3 178.8(2) . . . . ? C25 O4 P2 S4 57.4(3) . . . . ? C25 O4 P2 S3 -71.1(2) . . . . ? O2 P1 S1 Sn1 -117.07(8) . . . . ? O1 P1 S1 Sn1 137.10(8) . . . . ? S2 P1 S1 Sn1 7.00(5) . . . . ? O3 P2 S3 Sn1 -137.99(9) . . . . ? O4 P2 S3 Sn1 121.65(9) . . . . ? S4 P2 S3 Sn1 -7.61(5) . . . . ? C34' C33 Sn1 C37 -162.9(6) . . . . ? C34 C33 Sn1 C37 152.6(6) . . . . ? C34' C33 Sn1 S1 -25.2(6) . . . . ? C34 C33 Sn1 S1 -69.8(6) . . . . ? C34' C33 Sn1 S3 61.3(6) . . . . ? C34 C33 Sn1 S3 16.7(6) . . . . ? C38 C37 Sn1 C33 141.4(2) . . . . ? C38 C37 Sn1 S1 5.0(3) . . . . ? C38 C37 Sn1 S3 -83.2(2) . . . . ? P1 S1 Sn1 C33 -79.84(11) . . . . ? P1 S1 Sn1 C37 69.52(9) . . . . ? P1 S1 Sn1 S3 175.57(4) . . . . ? P2 S3 Sn1 C33 81.03(11) . . . . ? P2 S3 Sn1 C37 -67.55(9) . . . . ? P2 S3 Sn1 S1 -175.60(4) . . . . ? _diffrn_measured_fraction_theta_max 0.985 _diffrn_reflns_theta_full 27.92 _diffrn_measured_fraction_theta_full 0.985 _refine_diff_density_max 0.434 _refine_diff_density_min -0.465 _refine_diff_density_rms 0.056