data_global _journal_coden_Cambridge 222 loop_ _publ_author_name 'Ellis, Bobby' 'Atkins, Tonya' 'Peng, Yang' 'Sutton, Andrew' 'Gordon, John' 'Power, Philip' _publ_contact_author_name 'Power, Philip' _publ_contact_author_email pppower@ucdavis.edu _publ_section_title ; Synthesis and Thermolytic Behavior of Tin(IV) Formates: In Search of Recyclable Metal-Hydride Systems ; # Attachment '- Bn3SnOOCH.cif' data_Bn3SnOOCH _database_code_depnum_ccdc_archive 'CCDC 783725' #TrackingRef '- Bn3SnOOCH.cif' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'C22 H22 O2 Sn' _chemical_formula_sum 'C22 H22 O2 Sn' _chemical_formula_weight 437.09 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' 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 21/c' _symmetry_space_group_name_Hall '-P 2ybc' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y-1/2, z-1/2' _cell_length_a 11.5721(6) _cell_length_b 15.8683(9) _cell_length_c 10.6892(6) _cell_angle_alpha 90.00 _cell_angle_beta 103.4760(10) _cell_angle_gamma 90.00 _cell_volume 1908.81(18) _cell_formula_units_Z 4 _cell_measurement_temperature 90(2) _cell_measurement_reflns_used 6834 _cell_measurement_theta_min 2.22 _cell_measurement_theta_max 27.52 _exptl_crystal_description block _exptl_crystal_colour colourless _exptl_crystal_size_max 0.331 _exptl_crystal_size_mid 0.205 _exptl_crystal_size_min 0.105 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.521 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 880 _exptl_absorpt_coefficient_mu 1.350 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.6635 _exptl_absorpt_correction_T_max 0.8712 _exptl_absorpt_process_details SADABS-2007/2 _exptl_special_details ; ? ; _diffrn_ambient_temperature 90(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 0 _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 20982 _diffrn_reflns_av_R_equivalents 0.0235 _diffrn_reflns_av_sigmaI/netI 0.0171 _diffrn_reflns_limit_h_min -15 _diffrn_reflns_limit_h_max 15 _diffrn_reflns_limit_k_min -20 _diffrn_reflns_limit_k_max 20 _diffrn_reflns_limit_l_min -13 _diffrn_reflns_limit_l_max 13 _diffrn_reflns_theta_min 1.81 _diffrn_reflns_theta_max 27.50 _reflns_number_total 4375 _reflns_number_gt 3908 _reflns_threshold_expression >2\s(I) _computing_data_collection 'Bruker APEX2' _computing_cell_refinement 'Bruker SAINT' _computing_data_reduction 'Bruker SAINT' _computing_structure_solution 'SHELXS-97 (Sheldrick, 2008)' _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^ > 2\s(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^)+(0.0170P)^2^+1.3409P] 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 4375 _refine_ls_number_parameters 226 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0216 _refine_ls_R_factor_gt 0.0168 _refine_ls_wR_factor_ref 0.0429 _refine_ls_wR_factor_gt 0.0402 _refine_ls_goodness_of_fit_ref 1.056 _refine_ls_restrained_S_all 1.056 _refine_ls_shift/su_max 0.029 _refine_ls_shift/su_mean 0.001 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 0.022858(9) 0.203469(7) 0.197751(10) 0.01279(4) Uani 1 1 d . . . O1 O 0.03329(10) 0.12841(7) 0.01993(11) 0.0194(2) Uani 1 1 d . . . O2 O 0.02147(10) 0.25944(7) 0.39177(11) 0.0165(2) Uani 1 1 d . . . C1 C 0.03032(14) 0.16277(11) -0.08658(16) 0.0179(3) Uani 1 1 d . . . H1 H 0.0352 0.1270 -0.1565 0.021 Uiso 1 1 calc R . . C2 C 0.02630(14) 0.08162(10) 0.28595(16) 0.0183(3) Uani 1 1 d . . . H2A H 0.0724 0.0423 0.2445 0.022 Uiso 1 1 calc R . . H2B H 0.0672 0.0861 0.3780 0.022 Uiso 1 1 calc R . . C3 C -0.09637(14) 0.04630(10) 0.27495(16) 0.0174(3) Uani 1 1 d . . . C4 C -0.16827(15) 0.02386(11) 0.15529(17) 0.0209(3) Uani 1 1 d . . . H4 H -0.1389 0.0301 0.0799 0.025 Uiso 1 1 calc R . . C5 C -0.28228(16) -0.00752(11) 0.14558(18) 0.0251(4) Uani 1 1 d . . . H5 H -0.3302 -0.0223 0.0636 0.030 Uiso 1 1 calc R . . C6 C -0.32650(16) -0.01744(12) 0.25444(19) 0.0277(4) Uani 1 1 d . . . H6 H -0.4042 -0.0392 0.2474 0.033 Uiso 1 1 calc R . . C7 C -0.25669(16) 0.00455(12) 0.37341(19) 0.0269(4) Uani 1 1 d . . . H7 H -0.2866 -0.0021 0.4484 0.032 Uiso 1 1 calc R . . C8 C -0.14290(15) 0.03633(11) 0.38356(17) 0.0211(3) Uani 1 1 d . . . H8 H -0.0960 0.0515 0.4657 0.025 Uiso 1 1 calc R . . C9 C 0.19075(14) 0.26360(11) 0.20184(16) 0.0170(3) Uani 1 1 d . . . H9A H 0.2091 0.2593 0.1161 0.020 Uiso 1 1 calc R . . H9B H 0.1861 0.3241 0.2229 0.020 Uiso 1 1 calc R . . C10 C 0.28730(14) 0.22201(10) 0.30072(16) 0.0166(3) Uani 1 1 d . . . C11 C 0.33325(15) 0.14369(11) 0.27675(17) 0.0214(3) Uani 1 1 d . . . H11 H 0.3056 0.1177 0.1952 0.026 Uiso 1 1 calc R . . C12 C 0.41869(15) 0.10329(12) 0.37042(19) 0.0265(4) Uani 1 1 d . . . H12 H 0.4486 0.0500 0.3525 0.032 Uiso 1 1 calc R . . C13 C 0.46052(15) 0.14029(13) 0.48988(18) 0.0270(4) Uani 1 1 d . . . H13 H 0.5189 0.1126 0.5540 0.032 Uiso 1 1 calc R . . C14 C 0.41642(15) 0.21788(13) 0.51480(17) 0.0255(4) Uani 1 1 d . . . H14 H 0.4447 0.2437 0.5964 0.031 Uiso 1 1 calc R . . C15 C 0.33092(14) 0.25822(12) 0.42107(16) 0.0204(3) Uani 1 1 d . . . H15 H 0.3016 0.3116 0.4395 0.024 Uiso 1 1 calc R . . C16 C -0.14528(14) 0.25662(11) 0.10030(16) 0.0182(3) Uani 1 1 d . . . H16A H -0.1299 0.3027 0.0439 0.022 Uiso 1 1 calc R . . H16B H -0.1912 0.2127 0.0442 0.022 Uiso 1 1 calc R . . C17 C -0.22096(14) 0.29076(10) 0.18511(15) 0.0162(3) Uani 1 1 d . . . C18 C -0.21857(15) 0.37623(11) 0.21649(16) 0.0208(3) Uani 1 1 d . . . H18 H -0.1699 0.4136 0.1819 0.025 Uiso 1 1 calc R . . C19 C -0.28637(16) 0.40751(12) 0.29763(17) 0.0256(4) Uani 1 1 d . . . H19 H -0.2823 0.4656 0.3195 0.031 Uiso 1 1 calc R . . C20 C -0.35977(16) 0.35440(13) 0.34665(17) 0.0268(4) Uani 1 1 d . . . H20 H -0.4067 0.3759 0.4014 0.032 Uiso 1 1 calc R . . C21 C -0.36414(15) 0.26946(13) 0.31503(17) 0.0239(4) Uani 1 1 d . . . H21 H -0.4147 0.2327 0.3479 0.029 Uiso 1 1 calc R . . C22 C -0.29519(14) 0.23812(11) 0.23587(16) 0.0189(3) Uani 1 1 d . . . H22 H -0.2984 0.1797 0.2157 0.023 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 0.01180(6) 0.01574(6) 0.01068(6) 0.00142(4) 0.00228(4) -0.00003(4) O1 0.0233(6) 0.0206(6) 0.0147(6) 0.0004(5) 0.0056(5) 0.0008(5) O2 0.0169(5) 0.0206(6) 0.0122(5) 0.0000(4) 0.0034(4) -0.0005(4) C1 0.0146(7) 0.0240(9) 0.0150(8) -0.0030(6) 0.0035(6) 0.0002(6) C2 0.0179(8) 0.0199(8) 0.0175(8) 0.0047(6) 0.0049(6) 0.0016(6) C3 0.0190(8) 0.0126(7) 0.0211(8) 0.0024(6) 0.0056(6) 0.0028(6) C4 0.0256(9) 0.0179(8) 0.0201(8) 0.0000(7) 0.0071(7) 0.0010(6) C5 0.0263(9) 0.0186(9) 0.0280(10) -0.0021(7) 0.0017(7) -0.0027(7) C6 0.0213(9) 0.0229(9) 0.0402(11) -0.0011(8) 0.0096(8) -0.0040(7) C7 0.0279(9) 0.0252(9) 0.0322(10) 0.0027(8) 0.0166(8) -0.0007(7) C8 0.0250(9) 0.0197(8) 0.0198(8) 0.0013(7) 0.0078(7) 0.0006(7) C9 0.0160(7) 0.0201(8) 0.0153(8) 0.0018(6) 0.0048(6) -0.0017(6) C10 0.0120(7) 0.0224(8) 0.0165(8) 0.0024(6) 0.0052(6) -0.0031(6) C11 0.0194(8) 0.0217(8) 0.0224(9) -0.0014(7) 0.0033(7) -0.0027(6) C12 0.0198(8) 0.0226(9) 0.0367(11) 0.0058(8) 0.0056(7) 0.0021(7) C13 0.0139(8) 0.0385(11) 0.0274(10) 0.0138(8) 0.0020(7) -0.0002(7) C14 0.0149(8) 0.0454(12) 0.0156(8) 0.0003(8) 0.0025(6) -0.0037(7) C15 0.0152(8) 0.0282(9) 0.0184(8) -0.0016(7) 0.0055(6) -0.0009(6) C16 0.0152(7) 0.0238(9) 0.0144(8) 0.0021(6) 0.0011(6) 0.0027(6) C17 0.0122(7) 0.0195(8) 0.0144(8) 0.0018(6) -0.0018(6) 0.0016(6) C18 0.0195(8) 0.0198(8) 0.0206(8) 0.0037(7) -0.0002(6) 0.0002(6) C19 0.0279(9) 0.0228(9) 0.0224(9) -0.0033(7) -0.0018(7) 0.0089(7) C20 0.0203(8) 0.0410(11) 0.0177(9) -0.0003(8) 0.0018(7) 0.0125(8) C21 0.0142(8) 0.0371(10) 0.0192(9) 0.0057(8) 0.0016(6) -0.0004(7) C22 0.0159(8) 0.0194(8) 0.0190(8) 0.0020(7) -0.0009(6) -0.0008(6) _geom_special_details ; All s.u.'s (except the s.u. in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell s.u.'s are taken into account individually in the estimation of s.u.'s in distances, angles and torsion angles; correlations between s.u.'s in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell s.u.'s is used for estimating s.u.'s 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 C2 2.1474(16) . ? Sn1 C16 2.1535(16) . ? Sn1 C9 2.1558(15) . ? Sn1 O2 2.2596(11) . ? Sn1 O1 2.2700(11) . ? O1 C1 1.256(2) . ? O2 C1 1.256(2) 4_566 ? C1 O2 1.256(2) 4_565 ? C2 C3 1.505(2) . ? C3 C8 1.398(2) . ? C3 C4 1.400(2) . ? C4 C5 1.391(2) . ? C5 C6 1.385(3) . ? C6 C7 1.383(3) . ? C7 C8 1.391(2) . ? C9 C10 1.500(2) . ? C10 C15 1.392(2) . ? C10 C11 1.399(2) . ? C11 C12 1.389(2) . ? C12 C13 1.386(3) . ? C13 C14 1.382(3) . ? C14 C15 1.389(2) . ? C16 C17 1.501(2) . ? C17 C22 1.395(2) . ? C17 C18 1.396(2) . ? C18 C19 1.390(2) . ? C19 C20 1.383(3) . ? C20 C21 1.388(3) . ? C21 C22 1.384(2) . ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag C2 Sn1 C16 119.16(6) . . ? C2 Sn1 C9 117.72(6) . . ? C16 Sn1 C9 123.01(6) . . ? C2 Sn1 O2 87.39(5) . . ? C16 Sn1 O2 95.23(5) . . ? C9 Sn1 O2 90.37(5) . . ? C2 Sn1 O1 84.03(5) . . ? C16 Sn1 O1 91.08(5) . . ? C9 Sn1 O1 91.47(5) . . ? O2 Sn1 O1 171.08(4) . . ? C1 O1 Sn1 122.40(11) . . ? C1 O2 Sn1 122.54(10) 4_566 . ? O2 C1 O1 125.30(15) 4_565 . ? C3 C2 Sn1 112.35(11) . . ? C8 C3 C4 117.92(15) . . ? C8 C3 C2 121.07(15) . . ? C4 C3 C2 121.00(15) . . ? C5 C4 C3 120.71(16) . . ? C6 C5 C4 120.51(17) . . ? C7 C6 C5 119.52(17) . . ? C6 C7 C8 120.19(17) . . ? C7 C8 C3 121.15(17) . . ? C10 C9 Sn1 109.84(10) . . ? C15 C10 C11 117.69(15) . . ? C15 C10 C9 121.31(15) . . ? C11 C10 C9 120.95(15) . . ? C12 C11 C10 121.01(17) . . ? C13 C12 C11 120.37(17) . . ? C14 C13 C12 119.30(16) . . ? C13 C14 C15 120.29(17) . . ? C14 C15 C10 121.34(17) . . ? C17 C16 Sn1 115.97(11) . . ? C22 C17 C18 117.89(15) . . ? C22 C17 C16 121.17(15) . . ? C18 C17 C16 120.94(15) . . ? C19 C18 C17 120.97(16) . . ? C20 C19 C18 120.30(17) . . ? C19 C20 C21 119.35(16) . . ? C22 C21 C20 120.30(17) . . ? C21 C22 C17 121.17(16) . . ? _diffrn_measured_fraction_theta_max 0.999 _diffrn_reflns_theta_full 27.50 _diffrn_measured_fraction_theta_full 0.999 _refine_diff_density_max 0.488 _refine_diff_density_min -0.234 _refine_diff_density_rms 0.062 # Attachment '- Bu2Sn(OOCH)2.cif' data_Bu2Sn(OOCH)2 _database_code_depnum_ccdc_archive 'CCDC 783726' #TrackingRef '- Bu2Sn(OOCH)2.cif' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'C60 H120 O24 Sn6' _chemical_formula_sum 'C60 H120 O24 Sn6' _chemical_formula_weight 1937.70 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' 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 11.0023(10) _cell_length_b 15.0429(14) _cell_length_c 25.678(2) _cell_angle_alpha 101.3680(10) _cell_angle_beta 102.0150(10) _cell_angle_gamma 100.9650(10) _cell_volume 3955.0(6) _cell_formula_units_Z 2 _cell_measurement_temperature 90(2) _cell_measurement_reflns_used 9810 _cell_measurement_theta_min 2.31 _cell_measurement_theta_max 27.56 _exptl_crystal_description block _exptl_crystal_colour colourless _exptl_crystal_size_max 0.30 _exptl_crystal_size_mid 0.18 _exptl_crystal_size_min 0.15 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.627 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1944 _exptl_absorpt_coefficient_mu 1.932 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.602 _exptl_absorpt_correction_T_max 0.748 _exptl_absorpt_process_details SADABS-2007/2 _exptl_special_details ; ? ; _diffrn_ambient_temperature 90(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 'CCD area detector' _diffrn_measurement_method 'phi and omega scans' _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 42278 _diffrn_reflns_av_R_equivalents 0.0412 _diffrn_reflns_av_sigmaI/netI 0.0460 _diffrn_reflns_limit_h_min -13 _diffrn_reflns_limit_h_max 13 _diffrn_reflns_limit_k_min -18 _diffrn_reflns_limit_k_max 18 _diffrn_reflns_limit_l_min -30 _diffrn_reflns_limit_l_max 30 _diffrn_reflns_theta_min 0.84 _diffrn_reflns_theta_max 25.25 _reflns_number_total 14315 _reflns_number_gt 10405 _reflns_threshold_expression >2\s(I) _computing_data_collection 'Bruker SMART' _computing_cell_refinement 'Bruker SMART' _computing_data_reduction 'Bruker SAINT' _computing_structure_solution 'Bruker SHELXTL' _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^ > 2\s(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^)+(0.0537P)^2^+18.1279P] 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 14315 _refine_ls_number_parameters 848 _refine_ls_number_restraints 32 _refine_ls_R_factor_all 0.0689 _refine_ls_R_factor_gt 0.0413 _refine_ls_wR_factor_ref 0.1212 _refine_ls_wR_factor_gt 0.1021 _refine_ls_goodness_of_fit_ref 1.080 _refine_ls_restrained_S_all 1.084 _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 0.62839(4) 0.84623(3) 0.372293(18) 0.01233(11) Uani 0.9307(9) 1 d P . 1 Sn2 Sn 1.16436(4) 0.89652(3) 0.412150(17) 0.01187(11) Uani 0.9307(9) 1 d P . 1 Sn3 Sn 1.03920(4) 0.53735(3) 0.252686(17) 0.01139(11) Uani 0.9307(9) 1 d P . 1 Sn4 Sn 0.83195(4) 0.15301(3) 0.128376(18) 0.01249(11) Uani 0.9307(9) 1 d P . 1 Sn5 Sn 0.30362(4) 0.10363(3) 0.087721(17) 0.01195(11) Uani 0.9307(9) 1 d P . 1 Sn6 Sn 0.51981(4) 0.46283(3) 0.249304(17) 0.01100(11) Uani 0.9307(9) 1 d P . 1 O1 O 0.7657(4) 0.7811(3) 0.33179(19) 0.0245(11) Uani 1 1 d . . 1 O2 O 0.9542(4) 0.8522(3) 0.39256(17) 0.0232(10) Uani 1 1 d . . 1 O3 O 1.1431(4) 0.7525(3) 0.34802(18) 0.0214(10) Uani 1 1 d . . 1 O4 O 1.1815(4) 0.6661(3) 0.27470(18) 0.0222(10) Uani 1 1 d . . 1 O5 O 0.9304(4) 0.3748(3) 0.21485(19) 0.0228(10) Uani 1 1 d . . 1 O6 O 0.8008(4) 0.2337(3) 0.20169(18) 0.0215(10) Uani 1 1 d . . 1 O7 O 0.6203(4) 0.1096(3) 0.10771(18) 0.0230(10) Uani 1 1 d . . 1 O8 O 0.4332(4) 0.0167(3) 0.05411(18) 0.0198(10) Uani 1 1 d . . 1 O9 O 0.4191(4) 0.2480(3) 0.15222(18) 0.0209(10) Uani 1 1 d . . 1 O10 O 0.5738(4) 0.3340(3) 0.22576(18) 0.0217(10) Uani 1 1 d . . 1 O11 O 0.5309(4) 0.6233(3) 0.28775(18) 0.0206(10) Uani 1 1 d . . 1 O12 O 0.4842(4) 0.7635(3) 0.29962(18) 0.0215(10) Uani 1 1 d . . 1 O13 O 0.8919(4) 0.6263(3) 0.25490(18) 0.0218(10) Uani 1 1 d . . 1 O14 O 0.7227(4) 0.5121(3) 0.25092(17) 0.0195(10) Uani 1 1 d . . 1 O15 O 0.4586(4) 0.8883(3) 0.39294(17) 0.0206(10) Uani 1 1 d . . 1 O16 O 0.3717(4) 0.9832(3) 0.44547(17) 0.0207(10) Uani 1 1 d . . 1 O17 O 0.7477(4) 0.9592(3) 0.45565(18) 0.0199(10) Uani 1 1 d . . 1 O18 O 0.8846(4) 0.9896(3) 0.53877(17) 0.0202(10) Uani 1 1 d . . 1 O19 O 1.0423(4) 0.2197(3) 0.16742(19) 0.0261(11) Uani 1 1 d . . 1 O20 O 0.8115(4) 0.0410(3) 0.04484(17) 0.0199(10) Uani 1 1 d . . 1 O21 O 0.1486(4) -0.0101(3) 0.03836(17) 0.0194(10) Uani 1 1 d . . 1 O22 O 0.1347(4) 0.1468(3) 0.10690(18) 0.0237(10) Uani 1 1 d . . 1 O23 O 0.3219(4) 0.3750(3) 0.24491(19) 0.0223(10) Uani 1 1 d . . 1 O24 O 0.2168(4) 0.4894(3) 0.25407(17) 0.0188(10) Uani 1 1 d . . 1 C1 C 0.8855(6) 0.8010(5) 0.3462(3) 0.0237(15) Uani 1 1 d . . 1 H1 H 0.9278 0.7765 0.3211 0.028 Uiso 1 1 calc R . 1 C2 C 1.2027(6) 0.7411(5) 0.3130(3) 0.0213(14) Uani 1 1 d . . 1 H2 H 1.2689 0.7907 0.3142 0.026 Uiso 1 1 calc R . 1 C3 C 0.8531(6) 0.3195(5) 0.2282(3) 0.0226(15) Uani 1 1 d . . 1 H3 H 0.8301 0.3412 0.2604 0.027 Uiso 1 1 calc R . 1 C4 C 0.5531(6) 0.0368(4) 0.0700(3) 0.0206(14) Uani 1 1 d . . 1 H4 H 0.5962 -0.0036 0.0536 0.025 Uiso 1 1 calc R . 1 C5 C 0.5187(6) 0.2591(4) 0.1871(3) 0.0196(14) Uani 1 1 d . . 1 H5 H 0.5581 0.2095 0.1856 0.024 Uiso 1 1 calc R . 1 C6 C 0.4669(6) 0.6775(5) 0.2739(3) 0.0229(15) Uani 1 1 d . . 1 H6 H 0.4003 0.6544 0.2422 0.028 Uiso 1 1 calc R . 1 C7 C 0.7774(6) 0.5977(4) 0.2543(3) 0.0201(14) Uani 1 1 d . . 1 H7 H 0.7278 0.6413 0.2564 0.024 Uiso 1 1 calc R . 1 C8 C 0.1254(6) -0.0560(4) -0.0113(3) 0.0185(14) Uani 1 1 d . . 1 H8 H 0.0537 -0.1060 -0.0237 0.022 Uiso 1 1 calc R . 1 C9 C 0.1379(6) 0.2002(5) 0.1529(3) 0.0231(15) Uani 1 1 d . . 1 H9 H 0.2177 0.2266 0.1776 0.028 Uiso 1 1 calc R . 1 C10 C 0.2229(6) 0.4035(5) 0.2475(3) 0.0199(14) Uani 1 1 d . . 1 H10 H 0.1484 0.3593 0.2443 0.024 Uiso 1 1 calc R . 1 C11 C 0.4651(6) 0.9618(4) 0.4302(3) 0.0196(14) Uani 1 1 d . . 1 H11 H 0.5454 1.0018 0.4469 0.024 Uiso 1 1 calc R . 1 C12 C 0.8359(6) 0.9442(4) 0.4884(3) 0.0184(14) Uani 1 1 d . . 1 H12 H 0.8706 0.8952 0.4754 0.022 Uiso 1 1 calc R . 1 C13 C 0.6252(6) 0.7494(5) 0.4226(3) 0.0220(14) Uani 1 1 d . . 1 H13A H 0.5807 0.6878 0.3996 0.026 Uiso 1 1 calc R . 1 H13B H 0.7126 0.7475 0.4381 0.026 Uiso 1 1 calc R . 1 C14 C 0.5610(6) 0.7712(5) 0.4698(3) 0.0231(15) Uani 1 1 d . . 1 H14A H 0.5868 0.8378 0.4864 0.028 Uiso 1 1 calc R . 1 H14B H 0.4689 0.7544 0.4549 0.028 Uiso 1 1 calc R . 1 C15 C 0.5948(7) 0.7196(5) 0.5141(3) 0.0334(18) Uani 1 1 d . . 1 H15A H 0.6866 0.7379 0.5299 0.040 Uiso 1 1 calc R . 1 H15B H 0.5714 0.6529 0.4974 0.040 Uiso 1 1 calc R . 1 C16 C 0.5265(8) 0.7397(6) 0.5599(3) 0.041(2) Uani 1 1 d . . 1 H16A H 0.5510 0.8054 0.5772 0.062 Uiso 1 1 calc R . 1 H16B H 0.5503 0.7056 0.5867 0.062 Uiso 1 1 calc R . 1 H16C H 0.4355 0.7208 0.5446 0.062 Uiso 1 1 calc R . 1 C17 C 0.6789(6) 0.9546(4) 0.3339(3) 0.0225(15) Uani 1 1 d . . 1 H17A H 0.7705 0.9804 0.3480 0.027 Uiso 1 1 calc R . 1 H17B H 0.6635 0.9262 0.2951 0.027 Uiso 1 1 calc R . 1 C18 C 0.6150(7) 1.0358(5) 0.3390(3) 0.0255(15) Uani 1 1 d . . 1 H18A H 0.6337 1.0680 0.3775 0.031 Uiso 1 1 calc R . 1 H18B H 0.5230 1.0118 0.3256 0.031 Uiso 1 1 calc R . 1 C19 C 0.6597(7) 1.1050(5) 0.3070(3) 0.0252(15) Uani 1 1 d . . 1 H19A H 0.6385 1.0732 0.2684 0.030 Uiso 1 1 calc R . 1 H19B H 0.7521 1.1273 0.3195 0.030 Uiso 1 1 calc R . 1 C20 C 0.5993(8) 1.1887(5) 0.3134(3) 0.039(2) Uani 1 1 d . . 1 H20A H 0.5079 1.1673 0.3002 0.059 Uiso 1 1 calc R . 1 H20B H 0.6307 1.2300 0.2925 0.059 Uiso 1 1 calc R . 1 H20C H 0.6214 1.2213 0.3514 0.059 Uiso 1 1 calc R . 1 C21 C 1.1955(6) 0.8172(5) 0.4713(3) 0.0223(15) Uani 1 1 d . A 1 H21A H 1.2020 0.7562 0.4528 0.027 Uiso 1 1 calc R A 1 H21B H 1.2772 0.8476 0.4976 0.027 Uiso 1 1 calc R A 1 C22 C 1.0952(7) 0.8035(5) 0.5024(3) 0.0255(15) Uani 1 1 d . A 1 H22A H 1.0136 0.7707 0.4767 0.031 Uiso 1 1 calc R A 1 H22B H 1.0866 0.8642 0.5206 0.031 Uiso 1 1 calc R A 1 C23 C 1.1266(7) 0.7483(5) 0.5454(3) 0.0299(17) Uani 1 1 d . A 1 H23A H 1.1281 0.6859 0.5270 0.036 Uiso 1 1 calc R A 1 H23B H 1.2113 0.7783 0.5693 0.036 Uiso 1 1 calc R A 1 C24 C 1.0311(8) 0.7414(6) 0.5798(4) 0.044(2) Uani 1 1 d . A 1 H24A H 1.0325 0.8029 0.5997 0.066 Uiso 1 1 calc R A 1 H24B H 1.0533 0.7046 0.6053 0.066 Uiso 1 1 calc R A 1 H24C H 0.9470 0.7123 0.5563 0.066 Uiso 1 1 calc R A 1 C25 C 1.1644(6) 0.9552(4) 0.3427(3) 0.0182(13) Uani 1 1 d . B 1 H25A H 1.2448 0.9545 0.3329 0.022 Uiso 1 1 calc R B 1 H25B H 1.0964 0.9153 0.3119 0.022 Uiso 1 1 calc R B 1 C26 C 1.1469(7) 1.0541(5) 0.3507(3) 0.0269(16) Uani 1 1 d . B 1 H26A H 1.2055 1.0924 0.3848 0.032 Uiso 1 1 calc R B 1 H26B H 1.0604 1.0537 0.3538 0.032 Uiso 1 1 calc R B 1 C27 C 1.1704(8) 1.0970(5) 0.3039(3) 0.0324(18) Uani 1 1 d . B 1 H27A H 1.1140 1.0571 0.2697 0.039 Uiso 1 1 calc R B 1 H27B H 1.2578 1.0992 0.3017 0.039 Uiso 1 1 calc R B 1 C28 C 1.1484(11) 1.1955(6) 0.3100(4) 0.059(3) Uani 1 1 d . B 1 H28A H 1.0595 1.1929 0.3074 0.089 Uiso 1 1 calc R B 1 H28B H 1.1733 1.2213 0.2814 0.089 Uiso 1 1 calc R B 1 H28C H 1.1989 1.2343 0.3451 0.089 Uiso 1 1 calc R B 1 C29 C 1.0206(6) 0.5208(5) 0.3309(3) 0.0224(15) Uani 1 1 d . . 1 H29A H 1.0310 0.5826 0.3540 0.027 Uiso 1 1 calc R . 1 H29B H 0.9333 0.4866 0.3263 0.027 Uiso 1 1 calc R . 1 C30 C 1.1080(7) 0.4730(5) 0.3622(3) 0.0281(16) Uani 1 1 d . . 1 H30A H 1.1113 0.4164 0.3374 0.034 Uiso 1 1 calc R . 1 H30B H 1.0712 0.4547 0.3908 0.034 Uiso 1 1 calc R . 1 C31 C 1.2434(7) 0.5308(5) 0.3884(3) 0.0369(19) Uani 1 1 d . . 1 H31A H 1.2412 0.5880 0.4129 0.044 Uiso 1 1 calc R . 1 H31B H 1.2823 0.5475 0.3600 0.044 Uiso 1 1 calc R . 1 C32 C 1.3254(9) 0.4784(8) 0.4206(4) 0.057(3) Uani 1 1 d . . 1 H32A H 1.2801 0.4521 0.4443 0.085 Uiso 1 1 calc R . 1 H32B H 1.4044 0.5209 0.4423 0.085 Uiso 1 1 calc R . 1 H32C H 1.3432 0.4292 0.3955 0.085 Uiso 1 1 calc R . 1 C33 C 1.0011(6) 0.5373(5) 0.1679(3) 0.0229(15) Uani 1 1 d . . 1 H33A H 0.9144 0.5008 0.1499 0.027 Uiso 1 1 calc R . 1 H33B H 1.0045 0.6010 0.1648 0.027 Uiso 1 1 calc R . 1 C34 C 1.0916(7) 0.4989(5) 0.1369(3) 0.0262(15) Uani 1 1 d . . 1 H34A H 1.1783 0.5358 0.1542 0.031 Uiso 1 1 calc R . 1 H34B H 1.0889 0.4353 0.1399 0.031 Uiso 1 1 calc R . 1 C35 C 1.0604(7) 0.4994(5) 0.0771(3) 0.0313(17) Uani 1 1 d . . 1 H35A H 1.0618 0.5627 0.0739 0.038 Uiso 1 1 calc R . 1 H35B H 0.9745 0.4613 0.0594 0.038 Uiso 1 1 calc R . 1 C36 C 1.1534(8) 0.4626(7) 0.0478(4) 0.049(2) Uani 1 1 d U . 1 H36A H 1.2382 0.5012 0.0645 0.073 Uiso 1 1 calc R . 1 H36B H 1.1292 0.4637 0.0098 0.073 Uiso 1 1 calc R . 1 H36C H 1.1517 0.3996 0.0505 0.073 Uiso 1 1 calc R . 1 C37 C 0.8655(6) 0.0444(4) 0.1664(3) 0.0198(14) Uani 1 1 d . . 1 H37A H 0.9311 0.0198 0.1525 0.024 Uiso 1 1 calc R . 1 H37B H 0.9018 0.0725 0.2053 0.024 Uiso 1 1 calc R . 1 C38 C 0.7567(6) -0.0380(4) 0.1609(3) 0.0240(15) Uani 1 1 d . . 1 H38A H 0.6875 -0.0152 0.1726 0.029 Uiso 1 1 calc R . 1 H38B H 0.7245 -0.0715 0.1225 0.029 Uiso 1 1 calc R . 1 C39 C 0.7962(7) -0.1047(5) 0.1944(3) 0.0289(16) Uani 1 1 d . . 1 H39A H 0.8267 -0.0713 0.2329 0.035 Uiso 1 1 calc R . 1 H39B H 0.8666 -0.1263 0.1833 0.035 Uiso 1 1 calc R . 1 C40 C 0.6873(8) -0.1896(5) 0.1883(3) 0.042(2) Uani 1 1 d . . 1 H40A H 0.6180 -0.1690 0.2002 0.063 Uiso 1 1 calc R . 1 H40B H 0.7180 -0.2294 0.2103 0.063 Uiso 1 1 calc R . 1 H40C H 0.6576 -0.2238 0.1504 0.063 Uiso 1 1 calc R . 1 C41 C 0.8292(6) 0.2500(4) 0.0788(3) 0.0208(14) Uani 1 1 d . . 1 H41A H 0.8405 0.3115 0.1024 0.025 Uiso 1 1 calc R . 1 H41B H 0.9022 0.2519 0.0631 0.025 Uiso 1 1 calc R . 1 C42 C 0.7079(6) 0.2310(5) 0.0318(3) 0.0266(16) Uani 1 1 d . . 1 H42A H 0.6809 0.1644 0.0149 0.032 Uiso 1 1 calc R . 1 H42B H 0.6400 0.2487 0.0471 0.032 Uiso 1 1 calc R . 1 C43 C 0.7253(8) 0.2826(6) -0.0122(4) 0.045(2) Uani 1 1 d . . 1 H43A H 0.7881 0.2612 -0.0298 0.053 Uiso 1 1 calc R . 1 H43B H 0.7584 0.3488 0.0049 0.053 Uiso 1 1 calc R . 1 C44 C 0.5994(9) 0.2678(7) -0.0562(4) 0.054(2) Uani 1 1 d U . 1 H44A H 0.5657 0.2022 -0.0729 0.081 Uiso 1 1 calc R . 1 H44B H 0.6157 0.2999 -0.0837 0.081 Uiso 1 1 calc R . 1 H44C H 0.5384 0.2919 -0.0393 0.081 Uiso 1 1 calc R . 1 C45 C 0.3394(7) 0.0442(4) 0.1572(3) 0.0223(14) Uani 1 1 d . . 1 H45A H 0.4308 0.0497 0.1692 0.027 Uiso 1 1 calc R . 1 H45B H 0.3144 0.0805 0.1870 0.027 Uiso 1 1 calc R . 1 C46 C 0.2710(7) -0.0561(5) 0.1466(3) 0.0341(18) Uani 1 1 d . . 1 H46A H 0.2850 -0.0910 0.1133 0.041 Uiso 1 1 calc R . 1 H46B H 0.1798 -0.0605 0.1405 0.041 Uiso 1 1 calc R . 1 C47 C 0.3135(7) -0.1012(5) 0.1932(3) 0.0292(16) Uani 1 1 d . . 1 H47A H 0.4044 -0.0979 0.1988 0.035 Uiso 1 1 calc R . 1 H47B H 0.3011 -0.0656 0.2267 0.035 Uiso 1 1 calc R . 1 C48 C 0.2433(10) -0.2016(6) 0.1834(4) 0.063(3) Uani 1 1 d . . 1 H48A H 0.1535 -0.2055 0.1792 0.095 Uiso 1 1 calc R . 1 H48B H 0.2755 -0.2256 0.2141 0.095 Uiso 1 1 calc R . 1 H48C H 0.2560 -0.2379 0.1507 0.095 Uiso 1 1 calc R . 1 C49 C 0.3180(6) 0.1829(5) 0.0289(3) 0.0235(15) Uani 1 1 d . . 1 H49A H 0.3717 0.2447 0.0477 0.028 Uiso 1 1 calc R . 1 H49B H 0.3611 0.1538 0.0034 0.028 Uiso 1 1 calc R . 1 C50 C 0.1927(6) 0.1938(5) -0.0037(3) 0.0247(15) Uani 1 1 d . . 1 H50A H 0.1495 0.2234 0.0215 0.030 Uiso 1 1 calc R . 1 H50B H 0.1386 0.1323 -0.0227 0.030 Uiso 1 1 calc R . 1 C51 C 0.2079(7) 0.2509(5) -0.0455(3) 0.0288(16) Uani 1 1 d . . 1 H51A H 0.2569 0.3139 -0.0265 0.035 Uiso 1 1 calc R . 1 H51B H 0.2555 0.2237 -0.0696 0.035 Uiso 1 1 calc R . 1 C52 C 0.0804(8) 0.2551(6) -0.0797(4) 0.047(2) Uani 1 1 d U . 1 H52A H 0.0323 0.1931 -0.0994 0.070 Uiso 1 1 calc R . 1 H52B H 0.0945 0.2921 -0.1054 0.070 Uiso 1 1 calc R . 1 H52C H 0.0334 0.2829 -0.0561 0.070 Uiso 1 1 calc R . 1 C53 C 0.5583(6) 0.4591(5) 0.3332(3) 0.0243(15) Uani 1 1 d . . 1 H53A H 0.5079 0.4958 0.3509 0.029 Uiso 1 1 calc R . 1 H53B H 0.5290 0.3951 0.3350 0.029 Uiso 1 1 calc R . 1 C54 C 0.6972(6) 0.4948(5) 0.3658(3) 0.0229(15) Uani 1 1 d . . 1 H54A H 0.7480 0.4571 0.3491 0.028 Uiso 1 1 calc R . 1 H54B H 0.7278 0.5585 0.3637 0.028 Uiso 1 1 calc R . 1 C55 C 0.7180(7) 0.4925(5) 0.4252(3) 0.0301(17) Uani 1 1 d . . 1 H55A H 0.6709 0.5328 0.4425 0.036 Uiso 1 1 calc R . 1 H55B H 0.6837 0.4294 0.4274 0.036 Uiso 1 1 calc R . 1 C56 C 0.8564(7) 0.5234(6) 0.4565(3) 0.040(2) Uani 1 1 d . . 1 H56A H 0.9035 0.4833 0.4400 0.060 Uiso 1 1 calc R . 1 H56B H 0.8638 0.5202 0.4939 0.060 Uiso 1 1 calc R . 1 H56C H 0.8905 0.5866 0.4554 0.060 Uiso 1 1 calc R . 1 C57 C 0.4406(7) 0.4801(5) 0.1702(3) 0.0319(18) Uani 1 1 d . . 1 H57A H 0.4003 0.4180 0.1468 0.038 Uiso 1 1 calc R . 1 H57B H 0.3724 0.5115 0.1737 0.038 Uiso 1 1 calc R . 1 C58 C 0.5155(10) 0.5276(6) 0.1411(4) 0.066(3) Uani 1 1 d D . 1 H58A H 0.5740 0.5831 0.1664 0.079 Uiso 1 1 calc R . 1 H58B H 0.4595 0.5479 0.1138 0.079 Uiso 1 1 calc R . 1 C59 C 0.5904(9) 0.4710(7) 0.1133(4) 0.066(3) Uani 1 1 d D . 1 H59A H 0.5331 0.4113 0.0929 0.079 Uiso 1 1 calc R . 1 H59B H 0.6545 0.4589 0.1414 0.079 Uiso 1 1 calc R . 1 C60 C 0.6597(10) 0.5122(8) 0.0732(5) 0.072(2) Uani 1 1 d DU . 1 H60A H 0.5988 0.5041 0.0389 0.108 Uiso 1 1 calc R . 1 H60B H 0.7251 0.4802 0.0671 0.108 Uiso 1 1 calc R . 1 H60C H 0.6979 0.5775 0.0889 0.108 Uiso 1 1 calc R . 1 Sn1B Sn 0.6636(5) 0.8962(4) 0.4125(2) 0.0114(14) Uiso 0.0693(9) 1 d P . 2 Sn2B Sn 1.1251(5) 0.8485(4) 0.3714(2) 0.0106(14) Uiso 0.0693(9) 1 d P . 2 Sn3B Sn 1.0165(5) 0.4629(4) 0.2463(2) 0.0080(14) Uiso 0.0693(9) 1 d P . 2 Sn4B Sn 0.8037(5) 0.1041(4) 0.0882(2) 0.0098(14) Uiso 0.0693(9) 1 d P . 2 Sn5B Sn 0.3340(5) 0.1541(4) 0.1277(2) 0.0123(15) Uiso 0.0693(9) 1 d P . 2 Sn6B Sn 0.5404(5) 0.5371(4) 0.2496(2) 0.0082(14) Uiso 0.0693(9) 1 d P . 2 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 0.0134(2) 0.0088(2) 0.0118(2) -0.00264(18) 0.00203(17) 0.00227(17) Sn2 0.0135(2) 0.0084(2) 0.0112(2) -0.00185(18) 0.00195(17) 0.00242(17) Sn3 0.0127(2) 0.0079(2) 0.0117(2) -0.00107(17) 0.00277(17) 0.00218(16) Sn4 0.0133(2) 0.0087(2) 0.0121(2) -0.00294(18) 0.00183(17) 0.00191(16) Sn5 0.0140(2) 0.0090(2) 0.0100(2) -0.00204(18) 0.00157(17) 0.00206(17) Sn6 0.0127(2) 0.0082(2) 0.0104(2) -0.00071(17) 0.00166(17) 0.00294(16) O1 0.016(2) 0.025(3) 0.028(3) -0.005(2) 0.0045(19) 0.0065(19) O2 0.020(2) 0.030(3) 0.012(2) -0.007(2) 0.0020(18) 0.004(2) O3 0.026(2) 0.014(2) 0.022(3) -0.0026(19) 0.008(2) 0.0042(19) O4 0.024(2) 0.014(2) 0.024(3) -0.003(2) 0.0066(19) -0.0001(18) O5 0.025(2) 0.013(2) 0.027(3) 0.000(2) 0.004(2) 0.0029(19) O6 0.022(2) 0.015(2) 0.022(2) -0.0053(19) 0.0053(19) 0.0013(18) O7 0.021(2) 0.023(3) 0.021(3) -0.002(2) 0.0034(19) 0.0048(19) O8 0.019(2) 0.014(2) 0.020(2) -0.0040(18) 0.0026(19) 0.0015(18) O9 0.023(2) 0.015(2) 0.019(2) -0.0032(19) 0.001(2) 0.0028(18) O10 0.024(2) 0.013(2) 0.024(3) -0.0020(19) 0.0031(19) 0.0039(18) O11 0.022(2) 0.014(2) 0.022(2) -0.0010(19) 0.0044(19) 0.0047(19) O12 0.021(2) 0.015(2) 0.023(3) -0.0026(19) 0.0020(19) 0.0049(18) O13 0.022(2) 0.019(2) 0.025(3) 0.001(2) 0.0096(19) 0.0054(19) O14 0.021(2) 0.018(2) 0.018(2) 0.0031(19) 0.0057(18) 0.0038(18) O15 0.021(2) 0.022(2) 0.015(2) -0.0020(19) 0.0045(18) 0.0041(19) O16 0.023(2) 0.021(2) 0.016(2) -0.0025(19) 0.0068(19) 0.0057(19) O17 0.020(2) 0.017(2) 0.018(2) -0.0004(19) -0.0002(19) 0.0048(18) O18 0.024(2) 0.015(2) 0.017(2) -0.0031(19) 0.0024(19) 0.0058(18) O19 0.019(2) 0.022(3) 0.031(3) -0.006(2) 0.007(2) 0.0016(19) O20 0.025(2) 0.017(2) 0.014(2) -0.0021(18) 0.0054(19) 0.0024(18) O21 0.022(2) 0.015(2) 0.017(2) -0.0025(19) 0.0022(18) 0.0021(18) O22 0.021(2) 0.031(3) 0.015(2) -0.003(2) 0.0024(18) 0.007(2) O23 0.020(2) 0.016(2) 0.026(3) -0.001(2) 0.0020(19) 0.0033(18) O24 0.020(2) 0.017(2) 0.014(2) -0.0057(18) 0.0021(18) 0.0041(18) C1 0.018(3) 0.019(3) 0.032(4) -0.001(3) 0.008(3) 0.005(3) C2 0.026(4) 0.022(4) 0.020(4) 0.003(3) 0.009(3) 0.013(3) C3 0.014(3) 0.025(4) 0.024(4) -0.001(3) 0.004(3) 0.002(3) C4 0.023(4) 0.018(3) 0.019(4) 0.002(3) 0.005(3) 0.004(3) C5 0.020(3) 0.013(3) 0.021(4) 0.002(3) 0.003(3) -0.002(3) C6 0.017(3) 0.020(4) 0.028(4) -0.003(3) 0.004(3) 0.006(3) C7 0.016(3) 0.018(3) 0.022(4) -0.004(3) 0.004(3) 0.004(3) C8 0.018(3) 0.017(3) 0.017(3) -0.001(3) 0.001(3) 0.004(3) C9 0.016(3) 0.023(4) 0.023(4) -0.004(3) 0.003(3) 0.003(3) C10 0.017(3) 0.024(4) 0.017(3) 0.000(3) 0.002(3) 0.007(3) C11 0.018(3) 0.021(3) 0.019(3) 0.001(3) 0.005(3) 0.004(3) C12 0.018(3) 0.012(3) 0.022(4) -0.005(3) 0.006(3) 0.004(3) C13 0.023(3) 0.018(3) 0.027(4) 0.004(3) 0.008(3) 0.008(3) C14 0.027(4) 0.015(3) 0.029(4) 0.006(3) 0.012(3) 0.005(3) C15 0.042(4) 0.030(4) 0.037(5) 0.013(4) 0.019(4) 0.013(3) C16 0.052(5) 0.037(5) 0.048(5) 0.020(4) 0.025(4) 0.017(4) C17 0.029(4) 0.016(3) 0.018(4) -0.001(3) 0.005(3) 0.000(3) C18 0.034(4) 0.024(4) 0.024(4) 0.009(3) 0.014(3) 0.010(3) C19 0.041(4) 0.017(3) 0.018(4) 0.005(3) 0.010(3) 0.005(3) C20 0.065(6) 0.031(4) 0.024(4) 0.013(3) 0.007(4) 0.017(4) C21 0.026(4) 0.020(4) 0.021(4) 0.003(3) 0.004(3) 0.010(3) C22 0.033(4) 0.017(3) 0.028(4) 0.009(3) 0.006(3) 0.006(3) C23 0.034(4) 0.022(4) 0.034(4) 0.012(3) 0.006(3) 0.007(3) C24 0.050(5) 0.036(5) 0.046(5) 0.017(4) 0.015(4) 0.002(4) C25 0.020(3) 0.014(3) 0.017(3) 0.002(3) 0.002(3) 0.003(3) C26 0.047(4) 0.022(4) 0.019(4) 0.008(3) 0.014(3) 0.017(3) C27 0.061(5) 0.018(4) 0.021(4) 0.008(3) 0.010(3) 0.011(3) C28 0.126(9) 0.024(5) 0.040(5) 0.019(4) 0.025(6) 0.028(5) C29 0.023(3) 0.021(4) 0.018(4) -0.006(3) 0.006(3) 0.001(3) C30 0.042(4) 0.019(4) 0.025(4) 0.003(3) 0.014(3) 0.009(3) C31 0.031(4) 0.033(4) 0.048(5) 0.007(4) 0.013(4) 0.011(3) C32 0.046(5) 0.094(8) 0.051(6) 0.042(6) 0.022(5) 0.029(5) C33 0.022(3) 0.021(4) 0.027(4) 0.006(3) 0.004(3) 0.010(3) C34 0.028(4) 0.026(4) 0.023(4) 0.008(3) 0.004(3) 0.005(3) C35 0.037(4) 0.027(4) 0.026(4) 0.000(3) 0.005(3) 0.007(3) C36 0.050(4) 0.069(5) 0.041(4) 0.022(4) 0.022(4) 0.028(4) C37 0.023(3) 0.019(3) 0.016(3) 0.002(3) 0.002(3) 0.007(3) C38 0.029(4) 0.016(3) 0.026(4) 0.007(3) 0.005(3) 0.004(3) C39 0.044(4) 0.021(4) 0.020(4) 0.005(3) 0.004(3) 0.008(3) C40 0.071(6) 0.023(4) 0.028(4) 0.009(3) 0.011(4) 0.001(4) C41 0.024(3) 0.010(3) 0.026(4) 0.003(3) 0.002(3) 0.002(3) C42 0.024(4) 0.014(3) 0.037(4) 0.006(3) 0.000(3) 0.003(3) C43 0.041(5) 0.034(5) 0.055(6) 0.019(4) 0.001(4) 0.004(4) C44 0.055(4) 0.053(4) 0.059(5) 0.034(4) 0.009(4) 0.010(4) C45 0.031(4) 0.017(3) 0.019(4) 0.001(3) 0.007(3) 0.010(3) C46 0.037(4) 0.030(4) 0.027(4) 0.018(3) -0.005(3) -0.007(3) C47 0.045(4) 0.026(4) 0.020(4) 0.013(3) 0.006(3) 0.012(3) C48 0.082(7) 0.047(6) 0.048(6) 0.034(5) -0.006(5) -0.013(5) C49 0.027(4) 0.020(4) 0.022(4) 0.003(3) 0.008(3) 0.003(3) C50 0.028(4) 0.017(3) 0.025(4) 0.003(3) 0.001(3) 0.004(3) C51 0.038(4) 0.022(4) 0.028(4) 0.007(3) 0.012(3) 0.007(3) C52 0.047(4) 0.042(4) 0.060(5) 0.023(4) 0.012(4) 0.021(4) C53 0.028(4) 0.020(4) 0.025(4) 0.004(3) 0.009(3) 0.004(3) C54 0.026(4) 0.028(4) 0.013(3) 0.003(3) 0.005(3) 0.006(3) C55 0.032(4) 0.038(4) 0.016(4) 0.002(3) 0.001(3) 0.009(3) C56 0.035(4) 0.062(6) 0.020(4) 0.005(4) 0.000(3) 0.018(4) C57 0.053(5) 0.026(4) 0.011(4) -0.001(3) -0.007(3) 0.017(3) C58 0.080(8) 0.045(6) 0.050(6) 0.020(5) -0.009(5) -0.023(5) C59 0.045(6) 0.041(6) 0.097(9) 0.017(6) -0.003(6) -0.002(4) C60 0.065(5) 0.078(5) 0.088(5) 0.044(4) 0.031(4) 0.016(4) _geom_special_details ; All s.u.'s (except the s.u. in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell s.u.'s are taken into account individually in the estimation of s.u.'s in distances, angles and torsion angles; correlations between s.u.'s in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell s.u.'s is used for estimating s.u.'s 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 C17 2.110(7) . ? Sn1 C13 2.129(7) . ? Sn1 O12 2.156(4) . ? Sn1 O15 2.214(4) . ? Sn1 O1 2.266(4) . ? Sn1 O17 2.396(4) . ? Sn2 C21 2.123(6) . ? Sn2 C25 2.141(6) . ? Sn2 O18 2.143(4) 2_776 ? Sn2 O2 2.201(4) . ? Sn2 O16 2.292(4) 1_655 ? Sn2 O3 2.387(4) . ? Sn3 C29 2.119(7) . ? Sn3 C33 2.131(7) . ? Sn3 O4 2.137(4) . ? Sn3 O24 2.204(4) 1_655 ? Sn3 O13 2.292(4) . ? Sn3 O5 2.413(4) . ? Sn4 C37 2.114(6) . ? Sn4 C41 2.117(6) . ? Sn4 O6 2.159(4) . ? Sn4 O7 2.213(4) . ? Sn4 O19 2.263(4) . ? Sn4 O20 2.392(4) . ? Sn5 C49 2.113(7) . ? Sn5 O21 2.139(4) . ? Sn5 C45 2.146(7) . ? Sn5 O22 2.199(4) . ? Sn5 O8 2.295(4) . ? Sn5 O9 2.394(4) . ? Sn6 C53 2.121(7) . ? Sn6 C57 2.123(7) . ? Sn6 O10 2.144(4) . ? Sn6 O14 2.203(4) . ? Sn6 O23 2.290(4) . ? Sn6 O11 2.391(4) . ? O1 C1 1.252(7) . ? O2 C1 1.274(8) . ? O3 C2 1.222(7) . ? O4 C2 1.290(8) . ? O5 C3 1.224(8) . ? O6 C3 1.292(8) . ? O7 C4 1.289(7) . ? O8 C4 1.254(7) . ? O9 C5 1.221(7) . ? O10 C5 1.294(7) . ? O11 C6 1.231(8) . ? O12 C6 1.290(8) . ? O13 C7 1.247(7) . ? O14 C7 1.292(7) . ? O15 C11 1.292(7) . ? O16 C11 1.248(7) . ? O16 Sn2 2.292(4) 1_455 ? O17 C12 1.232(7) . ? O18 C12 1.284(7) . ? O18 Sn2 2.143(4) 2_776 ? O19 C9 1.252(8) 1_655 ? O20 C8 1.242(7) 2_655 ? O21 C8 1.272(7) . ? O22 C9 1.281(8) . ? O23 C10 1.253(7) . ? O24 C10 1.285(7) . ? O24 Sn3 2.204(4) 1_455 ? C1 H1 0.9300 . ? C2 H2 0.9300 . ? C3 H3 0.9300 . ? C4 H4 0.9300 . ? C5 H5 0.9300 . ? C6 H6 0.9300 . ? C7 H7 0.9300 . ? C8 O20 1.242(7) 2_655 ? C8 H8 0.9300 . ? C9 O19 1.252(7) 1_455 ? C9 H9 0.9300 . ? C10 H10 0.9300 . ? C11 H11 0.9300 . ? C12 H12 0.9300 . ? C13 C14 1.536(9) . ? C13 H13A 0.9700 . ? C13 H13B 0.9700 . ? C14 C15 1.521(10) . ? C14 H14A 0.9700 . ? C14 H14B 0.9700 . ? C15 C16 1.535(10) . ? C15 H15A 0.9700 . ? C15 H15B 0.9700 . ? C16 H16A 0.9600 . ? C16 H16B 0.9600 . ? C16 H16C 0.9600 . ? C17 C18 1.518(9) . ? C17 H17A 0.9700 . ? C17 H17B 0.9700 . ? C18 C19 1.520(9) . ? C18 H18A 0.9700 . ? C18 H18B 0.9700 . ? C19 C20 1.528(10) . ? C19 H19A 0.9700 . ? C19 H19B 0.9700 . ? C20 H20A 0.9600 . ? C20 H20B 0.9600 . ? C20 H20C 0.9600 . ? C21 C22 1.497(9) . ? C21 H21A 0.9700 . ? C21 H21B 0.9700 . ? C22 C23 1.530(9) . ? C22 H22A 0.9700 . ? C22 H22B 0.9700 . ? C23 C24 1.508(10) . ? C23 H23A 0.9700 . ? C23 H23B 0.9700 . ? C24 H24A 0.9600 . ? C24 H24B 0.9600 . ? C24 H24C 0.9600 . ? C25 C26 1.515(9) . ? C25 H25A 0.9700 . ? C25 H25B 0.9700 . ? C26 C27 1.518(9) . ? C26 H26A 0.9700 . ? C26 H26B 0.9700 . ? C27 C28 1.530(10) . ? C27 H27A 0.9700 . ? C27 H27B 0.9700 . ? C28 H28A 0.9600 . ? C28 H28B 0.9600 . ? C28 H28C 0.9600 . ? C29 C30 1.503(10) . ? C29 H29A 0.9700 . ? C29 H29B 0.9700 . ? C30 C31 1.512(10) . ? C30 H30A 0.9700 . ? C30 H30B 0.9700 . ? C31 C32 1.529(11) . ? C31 H31A 0.9700 . ? C31 H31B 0.9700 . ? C32 H32A 0.9600 . ? C32 H32B 0.9600 . ? C32 H32C 0.9600 . ? C33 C34 1.526(9) . ? C33 H33A 0.9700 . ? C33 H33B 0.9700 . ? C34 C35 1.502(10) . ? C34 H34A 0.9700 . ? C34 H34B 0.9700 . ? C35 C36 1.514(10) . ? C35 H35A 0.9700 . ? C35 H35B 0.9700 . ? C36 H36A 0.9600 . ? C36 H36B 0.9600 . ? C36 H36C 0.9600 . ? C37 C38 1.512(9) . ? C37 H37A 0.9700 . ? C37 H37B 0.9700 . ? C38 C39 1.512(9) . ? C38 H38A 0.9700 . ? C38 H38B 0.9700 . ? C39 C40 1.534(10) . ? C39 H39A 0.9700 . ? C39 H39B 0.9700 . ? C40 H40A 0.9600 . ? C40 H40B 0.9600 . ? C40 H40C 0.9600 . ? C41 C42 1.539(9) . ? C41 H41A 0.9700 . ? C41 H41B 0.9700 . ? C42 C43 1.514(11) . ? C42 H42A 0.9700 . ? C42 H42B 0.9700 . ? C43 C44 1.542(11) . ? C43 H43A 0.9700 . ? C43 H43B 0.9700 . ? C44 H44A 0.9600 . ? C44 H44B 0.9600 . ? C44 H44C 0.9600 . ? C45 C46 1.496(9) . ? C45 H45A 0.9700 . ? C45 H45B 0.9700 . ? C46 C47 1.523(9) . ? C46 H46A 0.9700 . ? C46 H46B 0.9700 . ? C47 C48 1.505(11) . ? C47 H47A 0.9700 . ? C47 H47B 0.9700 . ? C48 H48A 0.9600 . ? C48 H48B 0.9600 . ? C48 H48C 0.9600 . ? C49 C50 1.513(9) . ? C49 H49A 0.9700 . ? C49 H49B 0.9700 . ? C50 C51 1.517(9) . ? C50 H50A 0.9700 . ? C50 H50B 0.9700 . ? C51 C52 1.512(10) . ? C51 H51A 0.9700 . ? C51 H51B 0.9700 . ? C52 H52A 0.9600 . ? C52 H52B 0.9600 . ? C52 H52C 0.9600 . ? C53 C54 1.518(9) . ? C53 H53A 0.9700 . ? C53 H53B 0.9700 . ? C54 C55 1.502(9) . ? C54 H54A 0.9700 . ? C54 H54B 0.9700 . ? C55 C56 1.501(10) . ? C55 H55A 0.9700 . ? C55 H55B 0.9700 . ? C56 H56A 0.9600 . ? C56 H56B 0.9600 . ? C56 H56C 0.9600 . ? C57 C58 1.412(12) . ? C57 H57A 0.9700 . ? C57 H57B 0.9700 . ? C58 C59 1.478(8) . ? C58 H58A 0.9700 . ? C58 H58B 0.9700 . ? C59 C60 1.556(8) . ? C59 H59A 0.9700 . ? C59 H59B 0.9700 . ? C60 H60A 0.9600 . ? C60 H60B 0.9600 . ? C60 H60C 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 C17 Sn1 C13 165.8(3) . . ? C17 Sn1 O12 92.5(2) . . ? C13 Sn1 O12 100.0(2) . . ? C17 Sn1 O15 96.2(2) . . ? C13 Sn1 O15 92.3(2) . . ? O12 Sn1 O15 80.98(16) . . ? C17 Sn1 O1 84.3(2) . . ? C13 Sn1 O1 90.3(2) . . ? O12 Sn1 O1 84.68(16) . . ? O15 Sn1 O1 165.67(16) . . ? C17 Sn1 O17 84.7(2) . . ? C13 Sn1 O17 84.8(2) . . ? O12 Sn1 O17 165.50(15) . . ? O15 Sn1 O17 85.17(15) . . ? O1 Sn1 O17 109.11(15) . . ? C21 Sn2 C25 164.5(2) . . ? C21 Sn2 O18 98.6(2) . 2_776 ? C25 Sn2 O18 95.8(2) . 2_776 ? C21 Sn2 O2 94.8(2) . . ? C25 Sn2 O2 93.8(2) . . ? O18 Sn2 O2 77.25(16) 2_776 . ? C21 Sn2 O16 90.2(2) . 1_655 ? C25 Sn2 O16 85.3(2) . 1_655 ? O18 Sn2 O16 85.82(15) 2_776 1_655 ? O2 Sn2 O16 162.87(16) . 1_655 ? C21 Sn2 O3 83.8(2) . . ? C25 Sn2 O3 84.3(2) . . ? O18 Sn2 O3 160.85(16) 2_776 . ? O2 Sn2 O3 83.63(15) . . ? O16 Sn2 O3 113.23(15) 1_655 . ? C29 Sn3 C33 163.7(3) . . ? C29 Sn3 O4 101.3(2) . . ? C33 Sn3 O4 91.8(2) . . ? C29 Sn3 O24 97.6(2) . 1_655 ? C33 Sn3 O24 94.6(2) . 1_655 ? O4 Sn3 O24 77.72(16) . 1_655 ? C29 Sn3 O13 87.1(2) . . ? C33 Sn3 O13 84.0(2) . . ? O4 Sn3 O13 86.66(16) . . ? O24 Sn3 O13 164.27(16) 1_655 . ? C29 Sn3 O5 88.6(2) . . ? C33 Sn3 O5 81.7(2) . . ? O4 Sn3 O5 161.46(16) . . ? O24 Sn3 O5 85.50(15) 1_655 . ? O13 Sn3 O5 109.70(15) . . ? C37 Sn4 C41 165.7(3) . . ? C37 Sn4 O6 92.1(2) . . ? C41 Sn4 O6 100.4(2) . . ? C37 Sn4 O7 96.4(2) . . ? C41 Sn4 O7 92.4(2) . . ? O6 Sn4 O7 81.03(16) . . ? C37 Sn4 O19 84.9(2) . . ? C41 Sn4 O19 89.2(2) . . ? O6 Sn4 O19 85.35(16) . . ? O7 Sn4 O19 166.35(16) . . ? C37 Sn4 O20 84.7(2) . . ? C41 Sn4 O20 84.9(2) . . ? O6 Sn4 O20 165.12(15) . . ? O7 Sn4 O20 84.89(15) . . ? O19 Sn4 O20 108.75(15) . . ? C49 Sn5 O21 98.4(2) . . ? C49 Sn5 C45 165.0(3) . . ? O21 Sn5 C45 95.6(2) . . ? C49 Sn5 O22 94.7(2) . . ? O21 Sn5 O22 77.04(16) . . ? C45 Sn5 O22 93.6(2) . . ? C49 Sn5 O8 90.3(2) . . ? O21 Sn5 O8 85.44(15) . . ? C45 Sn5 O8 85.5(2) . . ? O22 Sn5 O8 162.30(16) . . ? C49 Sn5 O9 83.9(2) . . ? O21 Sn5 O9 160.89(15) . . ? C45 Sn5 O9 84.6(2) . . ? O22 Sn5 O9 83.86(16) . . ? O8 Sn5 O9 113.58(15) . . ? C53 Sn6 C57 165.1(3) . . ? C53 Sn6 O10 92.2(2) . . ? C57 Sn6 O10 99.4(2) . . ? C53 Sn6 O14 94.4(2) . . ? C57 Sn6 O14 97.1(2) . . ? O10 Sn6 O14 78.00(16) . . ? C53 Sn6 O23 83.6(2) . . ? C57 Sn6 O23 87.6(2) . . ? O10 Sn6 O23 87.41(16) . . ? O14 Sn6 O23 165.21(16) . . ? C53 Sn6 O11 82.1(2) . . ? C57 Sn6 O11 89.4(2) . . ? O10 Sn6 O11 161.88(16) . . ? O14 Sn6 O11 85.25(15) . . ? O23 Sn6 O11 108.91(15) . . ? C1 O1 Sn1 128.7(4) . . ? C1 O2 Sn2 123.3(4) . . ? C2 O3 Sn2 125.7(4) . . ? C2 O4 Sn3 131.7(4) . . ? C3 O5 Sn3 134.1(4) . . ? C3 O6 Sn4 129.8(4) . . ? C4 O7 Sn4 123.7(4) . . ? C4 O8 Sn5 125.0(4) . . ? C5 O9 Sn5 125.3(4) . . ? C5 O10 Sn6 132.2(4) . . ? C6 O11 Sn6 132.8(4) . . ? C6 O12 Sn1 129.7(4) . . ? C7 O13 Sn3 125.8(4) . . ? C7 O14 Sn6 124.3(4) . . ? C11 O15 Sn1 123.7(4) . . ? C11 O16 Sn2 124.8(4) . 1_455 ? C12 O17 Sn1 122.5(4) . . ? C12 O18 Sn2 130.9(4) . 2_776 ? C9 O19 Sn4 129.1(4) 1_655 . ? C8 O20 Sn4 123.1(4) 2_655 . ? C8 O21 Sn5 131.5(4) . . ? C9 O22 Sn5 123.2(4) . . ? C10 O23 Sn6 127.1(4) . . ? C10 O24 Sn3 124.4(4) . 1_455 ? O1 C1 O2 125.2(6) . . ? O1 C1 H1 117.4 . . ? O2 C1 H1 117.4 . . ? O3 C2 O4 125.6(6) . . ? O3 C2 H2 117.2 . . ? O4 C2 H2 117.2 . . ? O5 C3 O6 125.8(6) . . ? O5 C3 H3 117.1 . . ? O6 C3 H3 117.1 . . ? O8 C4 O7 124.3(6) . . ? O8 C4 H4 117.9 . . ? O7 C4 H4 117.9 . . ? O9 C5 O10 125.4(6) . . ? O9 C5 H5 117.3 . . ? O10 C5 H5 117.3 . . ? O11 C6 O12 125.7(6) . . ? O11 C6 H6 117.2 . . ? O12 C6 H6 117.2 . . ? O13 C7 O14 124.8(6) . . ? O13 C7 H7 117.6 . . ? O14 C7 H7 117.6 . . ? O20 C8 O21 126.8(6) 2_655 . ? O20 C8 H8 116.6 2_655 . ? O21 C8 H8 116.6 . . ? O19 C9 O22 125.2(6) 1_455 . ? O19 C9 H9 117.4 1_455 . ? O22 C9 H9 117.4 . . ? O23 C10 O24 124.8(6) . . ? O23 C10 H10 117.6 . . ? O24 C10 H10 117.6 . . ? O16 C11 O15 124.9(6) . . ? O16 C11 H11 117.6 . . ? O15 C11 H11 117.6 . . ? O17 C12 O18 126.5(6) . . ? O17 C12 H12 116.8 . . ? O18 C12 H12 116.8 . . ? C14 C13 Sn1 115.1(4) . . ? C14 C13 H13A 108.5 . . ? Sn1 C13 H13A 108.5 . . ? C14 C13 H13B 108.5 . . ? Sn1 C13 H13B 108.5 . . ? H13A C13 H13B 107.5 . . ? C15 C14 C13 113.2(5) . . ? C15 C14 H14A 108.9 . . ? C13 C14 H14A 108.9 . . ? C15 C14 H14B 108.9 . . ? C13 C14 H14B 108.9 . . ? H14A C14 H14B 107.8 . . ? C14 C15 C16 112.4(6) . . ? C14 C15 H15A 109.1 . . ? C16 C15 H15A 109.1 . . ? C14 C15 H15B 109.1 . . ? C16 C15 H15B 109.1 . . ? H15A C15 H15B 107.9 . . ? C18 C17 Sn1 119.9(4) . . ? C18 C17 H17A 107.3 . . ? Sn1 C17 H17A 107.3 . . ? C18 C17 H17B 107.3 . . ? Sn1 C17 H17B 107.3 . . ? H17A C17 H17B 106.9 . . ? C17 C18 C19 112.5(5) . . ? C17 C18 H18A 109.1 . . ? C19 C18 H18A 109.1 . . ? C17 C18 H18B 109.1 . . ? C19 C18 H18B 109.1 . . ? H18A C18 H18B 107.8 . . ? C18 C19 C20 112.9(6) . . ? C18 C19 H19A 109.0 . . ? C20 C19 H19A 109.0 . . ? C18 C19 H19B 109.0 . . ? C20 C19 H19B 109.0 . . ? H19A C19 H19B 107.8 . . ? C22 C21 Sn2 115.8(4) . . ? C22 C21 H21A 108.3 . . ? Sn2 C21 H21A 108.3 . . ? C22 C21 H21B 108.3 . . ? Sn2 C21 H21B 108.3 . . ? H21A C21 H21B 107.4 . . ? C21 C22 C23 112.6(6) . . ? C21 C22 H22A 109.1 . . ? C23 C22 H22A 109.1 . . ? C21 C22 H22B 109.1 . . ? C23 C22 H22B 109.1 . . ? H22A C22 H22B 107.8 . . ? C24 C23 C22 112.5(6) . . ? C24 C23 H23A 109.1 . . ? C22 C23 H23A 109.1 . . ? C24 C23 H23B 109.1 . . ? C22 C23 H23B 109.1 . . ? H23A C23 H23B 107.8 . . ? C26 C25 Sn2 115.4(4) . . ? C26 C25 H25A 108.4 . . ? Sn2 C25 H25A 108.4 . . ? C26 C25 H25B 108.4 . . ? Sn2 C25 H25B 108.4 . . ? H25A C25 H25B 107.5 . . ? C25 C26 C27 112.5(5) . . ? C25 C26 H26A 109.1 . . ? C27 C26 H26A 109.1 . . ? C25 C26 H26B 109.1 . . ? C27 C26 H26B 109.1 . . ? H26A C26 H26B 107.8 . . ? C26 C27 C28 113.5(6) . . ? C26 C27 H27A 108.9 . . ? C28 C27 H27A 108.9 . . ? C26 C27 H27B 108.9 . . ? C28 C27 H27B 108.9 . . ? H27A C27 H27B 107.7 . . ? C30 C29 Sn3 119.5(4) . . ? C30 C29 H29A 107.4 . . ? Sn3 C29 H29A 107.4 . . ? C30 C29 H29B 107.4 . . ? Sn3 C29 H29B 107.4 . . ? H29A C29 H29B 107.0 . . ? C29 C30 C31 115.2(6) . . ? C29 C30 H30A 108.5 . . ? C31 C30 H30A 108.5 . . ? C29 C30 H30B 108.5 . . ? C31 C30 H30B 108.5 . . ? H30A C30 H30B 107.5 . . ? C30 C31 C32 112.1(7) . . ? C30 C31 H31A 109.2 . . ? C32 C31 H31A 109.2 . . ? C30 C31 H31B 109.2 . . ? C32 C31 H31B 109.2 . . ? H31A C31 H31B 107.9 . . ? C34 C33 Sn3 115.6(4) . . ? C34 C33 H33A 108.4 . . ? Sn3 C33 H33A 108.4 . . ? C34 C33 H33B 108.4 . . ? Sn3 C33 H33B 108.4 . . ? H33A C33 H33B 107.4 . . ? C35 C34 C33 113.7(6) . . ? C35 C34 H34A 108.8 . . ? C33 C34 H34A 108.8 . . ? C35 C34 H34B 108.8 . . ? C33 C34 H34B 108.8 . . ? H34A C34 H34B 107.7 . . ? C34 C35 C36 112.5(6) . . ? C34 C35 H35A 109.1 . . ? C36 C35 H35A 109.1 . . ? C34 C35 H35B 109.1 . . ? C36 C35 H35B 109.1 . . ? H35A C35 H35B 107.8 . . ? C38 C37 Sn4 120.2(4) . . ? C38 C37 H37A 107.3 . . ? Sn4 C37 H37A 107.3 . . ? C38 C37 H37B 107.3 . . ? Sn4 C37 H37B 107.3 . . ? H37A C37 H37B 106.9 . . ? C39 C38 C37 112.8(6) . . ? C39 C38 H38A 109.0 . . ? C37 C38 H38A 109.0 . . ? C39 C38 H38B 109.0 . . ? C37 C38 H38B 109.0 . . ? H38A C38 H38B 107.8 . . ? C38 C39 C40 113.3(6) . . ? C38 C39 H39A 108.9 . . ? C40 C39 H39A 108.9 . . ? C38 C39 H39B 108.9 . . ? C40 C39 H39B 108.9 . . ? H39A C39 H39B 107.7 . . ? C42 C41 Sn4 116.3(4) . . ? C42 C41 H41A 108.2 . . ? Sn4 C41 H41A 108.2 . . ? C42 C41 H41B 108.2 . . ? Sn4 C41 H41B 108.2 . . ? H41A C41 H41B 107.4 . . ? C43 C42 C41 114.0(6) . . ? C43 C42 H42A 108.7 . . ? C41 C42 H42A 108.7 . . ? C43 C42 H42B 108.7 . . ? C41 C42 H42B 108.7 . . ? H42A C42 H42B 107.6 . . ? C42 C43 C44 112.5(7) . . ? C42 C43 H43A 109.1 . . ? C44 C43 H43A 109.1 . . ? C42 C43 H43B 109.1 . . ? C44 C43 H43B 109.1 . . ? H43A C43 H43B 107.8 . . ? C46 C45 Sn5 114.7(5) . . ? C46 C45 H45A 108.6 . . ? Sn5 C45 H45A 108.6 . . ? C46 C45 H45B 108.6 . . ? Sn5 C45 H45B 108.6 . . ? H45A C45 H45B 107.6 . . ? C45 C46 C47 113.8(6) . . ? C45 C46 H46A 108.8 . . ? C47 C46 H46A 108.8 . . ? C45 C46 H46B 108.8 . . ? C47 C46 H46B 108.8 . . ? H46A C46 H46B 107.7 . . ? C48 C47 C46 114.1(6) . . ? C48 C47 H47A 108.7 . . ? C46 C47 H47A 108.7 . . ? C48 C47 H47B 108.7 . . ? C46 C47 H47B 108.7 . . ? H47A C47 H47B 107.6 . . ? C50 C49 Sn5 115.8(4) . . ? C50 C49 H49A 108.3 . . ? Sn5 C49 H49A 108.3 . . ? C50 C49 H49B 108.3 . . ? Sn5 C49 H49B 108.3 . . ? H49A C49 H49B 107.4 . . ? C49 C50 C51 113.9(6) . . ? C49 C50 H50A 108.8 . . ? C51 C50 H50A 108.8 . . ? C49 C50 H50B 108.8 . . ? C51 C50 H50B 108.8 . . ? H50A C50 H50B 107.7 . . ? C52 C51 C50 112.3(6) . . ? C52 C51 H51A 109.1 . . ? C50 C51 H51A 109.1 . . ? C52 C51 H51B 109.1 . . ? C50 C51 H51B 109.1 . . ? H51A C51 H51B 107.9 . . ? C54 C53 Sn6 116.2(4) . . ? C54 C53 H53A 108.2 . . ? Sn6 C53 H53A 108.2 . . ? C54 C53 H53B 108.2 . . ? Sn6 C53 H53B 108.2 . . ? H53A C53 H53B 107.4 . . ? C55 C54 C53 113.7(6) . . ? C55 C54 H54A 108.8 . . ? C53 C54 H54A 108.8 . . ? C55 C54 H54B 108.8 . . ? C53 C54 H54B 108.8 . . ? H54A C54 H54B 107.7 . . ? C56 C55 C54 113.2(6) . . ? C56 C55 H55A 108.9 . . ? C54 C55 H55A 108.9 . . ? C56 C55 H55B 108.9 . . ? C54 C55 H55B 108.9 . . ? H55A C55 H55B 107.7 . . ? C58 C57 Sn6 122.3(6) . . ? C58 C57 H57A 106.7 . . ? Sn6 C57 H57A 106.7 . . ? C58 C57 H57B 106.7 . . ? Sn6 C57 H57B 106.7 . . ? H57A C57 H57B 106.6 . . ? C57 C58 C59 114.1(8) . . ? C57 C58 H58A 108.7 . . ? C59 C58 H58A 108.7 . . ? C57 C58 H58B 108.7 . . ? C59 C58 H58B 108.7 . . ? H58A C58 H58B 107.6 . . ? C58 C59 C60 117.6(8) . . ? C58 C59 H59A 107.9 . . ? C60 C59 H59A 107.9 . . ? C58 C59 H59B 107.9 . . ? C60 C59 H59B 107.9 . . ? H59A C59 H59B 107.2 . . ? 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 C17 Sn1 O1 C1 78.3(6) . . . . ? C13 Sn1 O1 C1 -88.6(6) . . . . ? O12 Sn1 O1 C1 171.4(6) . . . . ? O15 Sn1 O1 C1 171.1(6) . . . . ? O17 Sn1 O1 C1 -4.1(6) . . . . ? C21 Sn2 O2 C1 -112.7(5) . . . . ? C25 Sn2 O2 C1 54.4(5) . . . . ? O18 Sn2 O2 C1 149.5(5) 2_776 . . . ? O16 Sn2 O2 C1 140.7(6) 1_655 . . . ? O3 Sn2 O2 C1 -29.5(5) . . . . ? C21 Sn2 O3 C2 -126.3(5) . . . . ? C25 Sn2 O3 C2 43.7(5) . . . . ? O18 Sn2 O3 C2 135.1(6) 2_776 . . . ? O2 Sn2 O3 C2 138.1(5) . . . . ? O16 Sn2 O3 C2 -38.8(6) 1_655 . . . ? C29 Sn3 O4 C2 -36.5(6) . . . . ? C33 Sn3 O4 C2 133.8(6) . . . . ? O24 Sn3 O4 C2 -131.9(6) 1_655 . . . ? O13 Sn3 O4 C2 49.9(6) . . . . ? O5 Sn3 O4 C2 -157.5(5) . . . . ? C29 Sn3 O5 C3 26.3(6) . . . . ? C33 Sn3 O5 C3 -140.7(6) . . . . ? O4 Sn3 O5 C3 149.1(6) . . . . ? O24 Sn3 O5 C3 124.0(6) 1_655 . . . ? O13 Sn3 O5 C3 -60.1(6) . . . . ? C37 Sn4 O6 C3 127.5(6) . . . . ? C41 Sn4 O6 C3 -45.5(6) . . . . ? O7 Sn4 O6 C3 -136.3(6) . . . . ? O19 Sn4 O6 C3 42.8(5) . . . . ? O20 Sn4 O6 C3 -155.4(6) . . . . ? C37 Sn4 O7 C4 -71.5(5) . . . . ? C41 Sn4 O7 C4 97.2(5) . . . . ? O6 Sn4 O7 C4 -162.6(5) . . . . ? O19 Sn4 O7 C4 -166.2(7) . . . . ? O20 Sn4 O7 C4 12.5(5) . . . . ? C49 Sn5 O8 C4 88.8(5) . . . . ? O21 Sn5 O8 C4 -172.8(5) . . . . ? C45 Sn5 O8 C4 -76.8(5) . . . . ? O22 Sn5 O8 C4 -164.5(5) . . . . ? O9 Sn5 O8 C4 5.3(5) . . . . ? C49 Sn5 O9 C5 -126.2(5) . . . . ? O21 Sn5 O9 C5 135.6(6) . . . . ? C45 Sn5 O9 C5 44.1(5) . . . . ? O22 Sn5 O9 C5 138.3(5) . . . . ? O8 Sn5 O9 C5 -38.6(5) . . . . ? C53 Sn6 O10 C5 131.7(6) . . . . ? C57 Sn6 O10 C5 -38.9(6) . . . . ? O14 Sn6 O10 C5 -134.3(6) . . . . ? O23 Sn6 O10 C5 48.1(6) . . . . ? O11 Sn6 O10 C5 -157.1(5) . . . . ? C53 Sn6 O11 C6 -138.9(6) . . . . ? C57 Sn6 O11 C6 28.8(6) . . . . ? O10 Sn6 O11 C6 148.4(6) . . . . ? O14 Sn6 O11 C6 126.0(6) . . . . ? O23 Sn6 O11 C6 -58.4(6) . . . . ? C17 Sn1 O12 C6 128.3(6) . . . . ? C13 Sn1 O12 C6 -45.1(6) . . . . ? O15 Sn1 O12 C6 -135.8(6) . . . . ? O1 Sn1 O12 C6 44.3(5) . . . . ? O17 Sn1 O12 C6 -153.3(6) . . . . ? C29 Sn3 O13 C7 -65.8(5) . . . . ? C33 Sn3 O13 C7 100.5(5) . . . . ? O4 Sn3 O13 C7 -167.3(5) . . . . ? O24 Sn3 O13 C7 -173.8(5) 1_655 . . . ? O5 Sn3 O13 C7 21.6(5) . . . . ? C53 Sn6 O14 C7 -101.0(5) . . . . ? C57 Sn6 O14 C7 69.4(5) . . . . ? O10 Sn6 O14 C7 167.6(5) . . . . ? O23 Sn6 O14 C7 177.1(6) . . . . ? O11 Sn6 O14 C7 -19.3(5) . . . . ? C17 Sn1 O15 C11 -70.9(5) . . . . ? C13 Sn1 O15 C11 97.7(5) . . . . ? O12 Sn1 O15 C11 -162.5(5) . . . . ? O1 Sn1 O15 C11 -162.2(6) . . . . ? O17 Sn1 O15 C11 13.2(5) . . . . ? C17 Sn1 O17 C12 -125.8(5) . . . . ? C13 Sn1 O17 C12 44.8(5) . . . . ? O12 Sn1 O17 C12 154.8(6) . . . . ? O15 Sn1 O17 C12 137.5(5) . . . . ? O1 Sn1 O17 C12 -43.7(5) . . . . ? C37 Sn4 O19 C9 77.2(6) . . . 1_655 ? C41 Sn4 O19 C9 -89.8(6) . . . 1_655 ? O6 Sn4 O19 C9 169.7(6) . . . 1_655 ? O7 Sn4 O19 C9 173.2(7) . . . 1_655 ? O20 Sn4 O19 C9 -5.4(6) . . . 1_655 ? C37 Sn4 O20 C8 -125.8(5) . . . 2_655 ? C41 Sn4 O20 C8 44.4(5) . . . 2_655 ? O6 Sn4 O20 C8 156.2(6) . . . 2_655 ? O7 Sn4 O20 C8 137.2(5) . . . 2_655 ? O19 Sn4 O20 C8 -43.1(5) . . . 2_655 ? C49 Sn5 O21 C8 43.0(6) . . . . ? C45 Sn5 O21 C8 -131.7(5) . . . . ? O22 Sn5 O21 C8 136.0(6) . . . . ? O8 Sn5 O21 C8 -46.6(5) . . . . ? O9 Sn5 O21 C8 138.7(6) . . . . ? C49 Sn5 O22 C9 -110.7(5) . . . . ? O21 Sn5 O22 C9 151.7(5) . . . . ? C45 Sn5 O22 C9 56.8(5) . . . . ? O8 Sn5 O22 C9 143.2(6) . . . . ? O9 Sn5 O22 C9 -27.4(5) . . . . ? C53 Sn6 O23 C10 97.3(5) . . . . ? C57 Sn6 O23 C10 -70.6(5) . . . . ? O10 Sn6 O23 C10 -170.2(5) . . . . ? O14 Sn6 O23 C10 -179(25) . . . . ? O11 Sn6 O23 C10 17.9(5) . . . . ? Sn1 O1 C1 O2 12.8(10) . . . . ? Sn2 O2 C1 O1 -173.3(5) . . . . ? Sn2 O3 C2 O4 -172.0(5) . . . . ? Sn3 O4 C2 O3 2.8(10) . . . . ? Sn3 O5 C3 O6 177.9(4) . . . . ? Sn4 O6 C3 O5 3.2(10) . . . . ? Sn5 O8 C4 O7 -0.1(9) . . . . ? Sn4 O7 C4 O8 -172.4(5) . . . . ? Sn5 O9 C5 O10 -171.9(4) . . . . ? Sn6 O10 C5 O9 3.3(10) . . . . ? Sn6 O11 C6 O12 179.4(4) . . . . ? Sn1 O12 C6 O11 2.2(10) . . . . ? Sn3 O13 C7 O14 -1.8(9) . . . . ? Sn6 O14 C7 O13 -179.5(5) . . . . ? Sn5 O21 C8 O20 -4.0(10) . . . 2_655 ? Sn5 O22 C9 O19 -173.2(5) . . . 1_455 ? Sn6 O23 C10 O24 -1.3(9) . . . . ? Sn3 O24 C10 O23 175.5(5) 1_455 . . . ? Sn2 O16 C11 O15 0.9(9) 1_455 . . . ? Sn1 O15 C11 O16 -174.3(5) . . . . ? Sn1 O17 C12 O18 -162.6(5) . . . . ? Sn2 O18 C12 O17 2.0(10) 2_776 . . . ? C17 Sn1 C13 C14 101.9(10) . . . . ? O12 Sn1 C13 C14 -106.3(5) . . . . ? O15 Sn1 C13 C14 -25.0(5) . . . . ? O1 Sn1 C13 C14 169.1(5) . . . . ? O17 Sn1 C13 C14 59.9(5) . . . . ? Sn1 C13 C14 C15 -162.8(5) . . . . ? C13 C14 C15 C16 -178.2(6) . . . . ? C13 Sn1 C17 C18 -115.2(10) . . . . ? O12 Sn1 C17 C18 92.5(5) . . . . ? O15 Sn1 C17 C18 11.3(5) . . . . ? O1 Sn1 C17 C18 176.9(5) . . . . ? O17 Sn1 C17 C18 -73.3(5) . . . . ? Sn1 C17 C18 C19 -177.8(5) . . . . ? C17 C18 C19 C20 -178.1(6) . . . . ? C25 Sn2 C21 C22 -154.6(8) . . . . ? O18 Sn2 C21 C22 46.7(5) 2_776 . . . ? O2 Sn2 C21 C22 -31.1(5) . . . . ? O16 Sn2 C21 C22 132.5(5) 1_655 . . . ? O3 Sn2 C21 C22 -114.1(5) . . . . ? Sn2 C21 C22 C23 -178.3(5) . . . . ? C21 C22 C23 C24 175.3(6) . . . . ? C21 Sn2 C25 C26 -152.6(8) . . . . ? O18 Sn2 C25 C26 6.2(5) 2_776 . . . ? O2 Sn2 C25 C26 83.7(5) . . . . ? O16 Sn2 C25 C26 -79.1(5) 1_655 . . . ? O3 Sn2 C25 C26 166.9(5) . . . . ? Sn2 C25 C26 C27 170.2(5) . . . . ? C25 C26 C27 C28 177.9(7) . . . . ? C33 Sn3 C29 C30 129.7(8) . . . . ? O4 Sn3 C29 C30 -87.2(5) . . . . ? O24 Sn3 C29 C30 -8.3(5) 1_655 . . . ? O13 Sn3 C29 C30 -173.2(5) . . . . ? O5 Sn3 C29 C30 77.0(5) . . . . ? Sn3 C29 C30 C31 75.2(7) . . . . ? C29 C30 C31 C32 178.6(6) . . . . ? C29 Sn3 C33 C34 -132.9(8) . . . . ? O4 Sn3 C33 C34 83.2(5) . . . . ? O24 Sn3 C33 C34 5.3(5) 1_655 . . . ? O13 Sn3 C33 C34 169.6(5) . . . . ? O5 Sn3 C33 C34 -79.4(5) . . . . ? Sn3 C33 C34 C35 179.4(5) . . . . ? C33 C34 C35 C36 178.9(7) . . . . ? C41 Sn4 C37 C38 -115.7(10) . . . . ? O6 Sn4 C37 C38 93.0(5) . . . . ? O7 Sn4 C37 C38 11.8(5) . . . . ? O19 Sn4 C37 C38 178.2(5) . . . . ? O20 Sn4 C37 C38 -72.4(5) . . . . ? Sn4 C37 C38 C39 -175.4(5) . . . . ? C37 C38 C39 C40 -178.8(6) . . . . ? C37 Sn4 C41 C42 103.9(10) . . . . ? O6 Sn4 C41 C42 -105.4(5) . . . . ? O7 Sn4 C41 C42 -24.1(5) . . . . ? O19 Sn4 C41 C42 169.5(5) . . . . ? O20 Sn4 C41 C42 60.6(5) . . . . ? Sn4 C41 C42 C43 -162.2(5) . . . . ? C41 C42 C43 C44 -175.6(7) . . . . ? C49 Sn5 C45 C46 -148.2(9) . . . . ? O21 Sn5 C45 C46 11.1(5) . . . . ? O22 Sn5 C45 C46 88.4(5) . . . . ? O8 Sn5 C45 C46 -73.9(5) . . . . ? O9 Sn5 C45 C46 171.9(5) . . . . ? Sn5 C45 C46 C47 170.9(5) . . . . ? C45 C46 C47 C48 178.9(8) . . . . ? O21 Sn5 C49 C50 44.9(5) . . . . ? C45 Sn5 C49 C50 -156.0(8) . . . . ? O22 Sn5 C49 C50 -32.7(5) . . . . ? O8 Sn5 C49 C50 130.4(5) . . . . ? O9 Sn5 C49 C50 -116.0(5) . . . . ? Sn5 C49 C50 C51 -179.8(5) . . . . ? C49 C50 C51 C52 176.4(6) . . . . ? C57 Sn6 C53 C54 -136.3(10) . . . . ? O10 Sn6 C53 C54 82.3(5) . . . . ? O14 Sn6 C53 C54 4.1(5) . . . . ? O23 Sn6 C53 C54 169.4(5) . . . . ? O11 Sn6 C53 C54 -80.4(5) . . . . ? Sn6 C53 C54 C55 178.6(5) . . . . ? C53 C54 C55 C56 177.1(6) . . . . ? C53 Sn6 C57 C58 130.0(11) . . . . ? O10 Sn6 C57 C58 -89.1(7) . . . . ? O14 Sn6 C57 C58 -10.1(7) . . . . ? O23 Sn6 C57 C58 -176.0(7) . . . . ? O11 Sn6 C57 C58 75.0(7) . . . . ? Sn6 C57 C58 C59 79.5(9) . . . . ? C57 C58 C59 C60 171.1(8) . . . . ? _diffrn_measured_fraction_theta_max 1.000 _diffrn_reflns_theta_full 25.25 _diffrn_measured_fraction_theta_full 1.000 _refine_diff_density_max 2.302 _refine_diff_density_min -1.466 _refine_diff_density_rms 0.156 # Attachment '- Dmp3SnOOCH.cif' data_Dmp3SnOOCH _database_code_depnum_ccdc_archive 'CCDC 783727' #TrackingRef '- Dmp3SnOOCH.cif' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'C25 H28 O2 Sn' _chemical_formula_sum 'C25 H28 O2 Sn' _chemical_formula_weight 479.16 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' 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 'C 2/c' _symmetry_space_group_name_Hall '-C 2yc' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y, -z+1/2' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y, z-1/2' '-x+1/2, -y+1/2, -z' 'x+1/2, -y+1/2, z-1/2' _cell_length_a 32.550(5) _cell_length_b 7.7354(13) _cell_length_c 23.036(4) _cell_angle_alpha 90.00 _cell_angle_beta 132.147(2) _cell_angle_gamma 90.00 _cell_volume 4300.4(12) _cell_formula_units_Z 8 _cell_measurement_temperature 90(2) _cell_measurement_reflns_used 5742 _cell_measurement_theta_min 2.64 _cell_measurement_theta_max 27.48 _exptl_crystal_description block _exptl_crystal_colour colourless _exptl_crystal_size_max 0.452 _exptl_crystal_size_mid 0.378 _exptl_crystal_size_min 0.310 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.480 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1952 _exptl_absorpt_coefficient_mu 1.205 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.513 _exptl_absorpt_correction_T_max 0.688 _exptl_absorpt_process_details TWINABS-2008/1 _exptl_special_details ; ? ; _diffrn_ambient_temperature 90(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 5657 _diffrn_reflns_av_R_equivalents 0.0000 _diffrn_reflns_av_sigmaI/netI 0.0282 _diffrn_reflns_limit_h_min -42 _diffrn_reflns_limit_h_max 31 _diffrn_reflns_limit_k_min 0 _diffrn_reflns_limit_k_max 10 _diffrn_reflns_limit_l_min 0 _diffrn_reflns_limit_l_max 29 _diffrn_reflns_theta_min 1.69 _diffrn_reflns_theta_max 27.49 _reflns_number_total 5657 _reflns_number_gt 5436 _reflns_threshold_expression >2\s(I) _computing_data_collection 'Bruker APEX2' _computing_cell_refinement 'Bruker SAINT' _computing_data_reduction 'Bruker SAINT' _computing_structure_solution 'SHELXS-97 (Sheldrick, 2008)' _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^ > 2\s(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^)+(0.0153P)^2^+38.3500P] 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 5657 _refine_ls_number_parameters 260 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0398 _refine_ls_R_factor_gt 0.0377 _refine_ls_wR_factor_ref 0.1073 _refine_ls_wR_factor_gt 0.1061 _refine_ls_goodness_of_fit_ref 1.352 _refine_ls_restrained_S_all 1.352 _refine_ls_shift/su_max 0.013 _refine_ls_shift/su_mean 0.001 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 0.13972(18) 1.0470(5) 0.3180(3) 0.0205(9) Uani 1 1 d . . . H1 H 0.1574 1.1564 0.3381 0.025 Uiso 1 1 calc R . . C2 C 0.15598(17) 0.6001(5) 0.3308(2) 0.0142(8) Uani 1 1 d . . . C3 C 0.21363(17) 0.6242(5) 0.3863(2) 0.0154(8) Uani 1 1 d . . . C4 C 0.24515(18) 0.5468(5) 0.4599(2) 0.0196(9) Uani 1 1 d . . . H4 H 0.2841 0.5643 0.4978 0.024 Uiso 1 1 calc R . . C5 C 0.22032(18) 0.4451(5) 0.4784(3) 0.0184(9) Uani 1 1 d . . . H5 H 0.2422 0.3916 0.5283 0.022 Uiso 1 1 calc R . . C6 C 0.16321(18) 0.4217(5) 0.4234(3) 0.0172(8) Uani 1 1 d . . . H6 H 0.1463 0.3516 0.4362 0.021 Uiso 1 1 calc R . . C7 C 0.13030(18) 0.4991(5) 0.3499(2) 0.0154(9) Uani 1 1 d . . . C8 C 0.24415(16) 0.7352(6) 0.3721(2) 0.0206(8) Uani 1 1 d . . . H8A H 0.2598 0.8359 0.4069 0.031 Uiso 1 1 calc R . . H8B H 0.2184 0.7739 0.3175 0.031 Uiso 1 1 calc R . . H8C H 0.2741 0.6679 0.3828 0.031 Uiso 1 1 calc R . . C9 C 0.06867(18) 0.4722(6) 0.2948(3) 0.0227(10) Uani 1 1 d . . . H9A H 0.0597 0.4045 0.3211 0.034 Uiso 1 1 calc R . . H9B H 0.0561 0.4099 0.2482 0.034 Uiso 1 1 calc R . . H9C H 0.0500 0.5846 0.2792 0.034 Uiso 1 1 calc R . . C10 C 0.01980(16) 0.7078(5) 0.1387(2) 0.0144(8) Uani 1 1 d . . . C11 C -0.00104(17) 0.5533(5) 0.0938(2) 0.0157(8) Uani 1 1 d . . . C12 C -0.05760(18) 0.5198(5) 0.0412(3) 0.0197(9) Uani 1 1 d . . . H12 H -0.0716 0.4178 0.0102 0.024 Uiso 1 1 calc R . . C13 C -0.09370(18) 0.6337(6) 0.0335(3) 0.0219(9) Uani 1 1 d . . . H13 H -0.1322 0.6088 -0.0018 0.026 Uiso 1 1 calc R . . C14 C -0.07363(18) 0.7844(6) 0.0775(2) 0.0197(9) Uani 1 1 d . . . H14 H -0.0986 0.8611 0.0725 0.024 Uiso 1 1 calc R . . C15 C -0.01766(18) 0.8251(5) 0.1286(2) 0.0167(8) Uani 1 1 d . . . C16 C 0.03689(18) 0.4226(5) 0.1019(3) 0.0197(9) Uani 1 1 d . . . H16A H 0.0153 0.3212 0.0696 0.030 Uiso 1 1 calc R . . H16B H 0.0654 0.3875 0.1568 0.030 Uiso 1 1 calc R . . H16C H 0.0546 0.4742 0.0845 0.030 Uiso 1 1 calc R . . C17 C 0.0015(2) 0.9952(6) 0.1716(3) 0.0255(10) Uani 1 1 d . . . H17A H -0.0302 1.0566 0.1584 0.038 Uiso 1 1 calc R . . H17B H 0.0179 1.0656 0.1563 0.038 Uiso 1 1 calc R . . H17C H 0.0292 0.9740 0.2281 0.038 Uiso 1 1 calc R . . C18 C 0.13791(15) 0.7343(5) 0.1607(2) 0.0145(7) Uani 1 1 d . . . C19 C 0.12230(17) 0.8736(5) 0.1098(2) 0.0158(8) Uani 1 1 d . . . C20 C 0.14601(19) 0.8896(5) 0.0772(3) 0.0198(9) Uani 1 1 d . . . H20 H 0.1355 0.9832 0.0430 0.024 Uiso 1 1 calc R . . C21 C 0.18453(18) 0.7708(6) 0.0943(3) 0.0226(9) Uani 1 1 d . . . H21 H 0.2016 0.7859 0.0736 0.027 Uiso 1 1 calc R . . C22 C 0.19827(18) 0.6301(6) 0.1414(3) 0.0204(9) Uani 1 1 d . . . H22 H 0.2241 0.5473 0.1519 0.025 Uiso 1 1 calc R . . C23 C 0.17469(17) 0.6085(5) 0.1739(2) 0.0177(9) Uani 1 1 d . . . C24 C 0.08032(18) 1.0077(5) 0.0884(3) 0.0191(9) Uani 1 1 d . . . H24A H 0.0970 1.0849 0.1331 0.029 Uiso 1 1 calc R . . H24B H 0.0480 0.9500 0.0748 0.029 Uiso 1 1 calc R . . H24C H 0.0687 1.0752 0.0435 0.029 Uiso 1 1 calc R . . C25 C 0.18889(19) 0.4445(6) 0.2195(3) 0.0239(10) Uani 1 1 d . . . H25A H 0.1701 0.3465 0.1833 0.036 Uiso 1 1 calc R . . H25B H 0.1767 0.4544 0.2484 0.036 Uiso 1 1 calc R . . H25C H 0.2291 0.4262 0.2564 0.036 Uiso 1 1 calc R . . O1 O 0.13213(13) 0.9881(4) 0.25805(18) 0.0180(6) Uani 1 1 d . . . O2 O 0.12667(15) 0.9771(4) 0.3501(2) 0.0279(8) Uani 1 1 d . . . Sn1 Sn 0.108259(11) 0.73564(3) 0.220950(16) 0.01305(9) Uani 1 1 d . . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 C1 0.020(2) 0.0177(19) 0.012(2) -0.0041(16) 0.0053(18) 0.0005(15) C2 0.019(2) 0.0113(16) 0.013(2) -0.0019(14) 0.0111(17) -0.0006(14) C3 0.0155(19) 0.0145(18) 0.012(2) -0.0031(14) 0.0073(17) -0.0002(14) C4 0.017(2) 0.022(2) 0.010(2) -0.0003(16) 0.0051(17) 0.0030(15) C5 0.023(2) 0.0167(18) 0.012(2) 0.0021(15) 0.0099(18) 0.0050(15) C6 0.026(2) 0.0146(18) 0.016(2) 0.0010(15) 0.0161(19) -0.0002(15) C7 0.019(2) 0.0141(17) 0.011(2) -0.0029(14) 0.0097(18) -0.0016(15) C8 0.0152(18) 0.023(2) 0.017(2) -0.0008(17) 0.0084(16) -0.0030(17) C9 0.022(2) 0.031(2) 0.013(2) 0.0014(17) 0.0106(19) -0.0043(17) C10 0.0152(18) 0.0156(18) 0.0102(18) 0.0023(14) 0.0077(15) 0.0022(14) C11 0.020(2) 0.0158(18) 0.010(2) 0.0022(15) 0.0088(17) 0.0015(15) C12 0.022(2) 0.021(2) 0.013(2) -0.0014(16) 0.0108(19) -0.0044(16) C13 0.015(2) 0.028(2) 0.015(2) 0.0051(17) 0.0072(18) -0.0003(16) C14 0.020(2) 0.024(2) 0.015(2) 0.0074(16) 0.0112(17) 0.0076(16) C15 0.020(2) 0.0201(19) 0.014(2) 0.0018(15) 0.0129(18) 0.0022(15) C16 0.022(2) 0.0148(18) 0.018(2) -0.0041(16) 0.0120(19) -0.0024(15) C17 0.025(2) 0.022(2) 0.030(3) -0.0034(18) 0.019(2) 0.0044(17) C18 0.0150(17) 0.0164(17) 0.0110(17) -0.0024(15) 0.0082(14) 0.0010(16) C19 0.0149(19) 0.0172(18) 0.013(2) -0.0020(15) 0.0088(17) -0.0021(14) C20 0.025(2) 0.021(2) 0.016(2) 0.0002(16) 0.0147(19) -0.0013(16) C21 0.023(2) 0.027(2) 0.021(2) -0.0060(18) 0.0159(18) -0.0062(17) C22 0.017(2) 0.022(2) 0.021(2) -0.0057(16) 0.0119(19) 0.0010(15) C23 0.0141(19) 0.0153(18) 0.014(2) -0.0031(15) 0.0055(17) 0.0007(14) C24 0.019(2) 0.022(2) 0.012(2) 0.0079(16) 0.0080(18) 0.0064(16) C25 0.026(2) 0.020(2) 0.022(2) 0.0029(17) 0.014(2) 0.0085(17) O1 0.0257(16) 0.0152(13) 0.0128(15) -0.0031(11) 0.0128(13) -0.0023(11) O2 0.038(2) 0.0260(16) 0.026(2) 0.0008(14) 0.0239(18) 0.0045(14) Sn1 0.01569(13) 0.01103(13) 0.01127(13) 0.00018(10) 0.00857(10) 0.00071(10) _geom_special_details ; All s.u.'s (except the s.u. in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell s.u.'s are taken into account individually in the estimation of s.u.'s in distances, angles and torsion angles; correlations between s.u.'s in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell s.u.'s is used for estimating s.u.'s 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 O2 1.201(6) . ? C1 O1 1.310(5) . ? C2 C3 1.404(6) . ? C2 C7 1.412(6) . ? C2 Sn1 2.154(4) . ? C3 C4 1.397(6) . ? C3 C8 1.505(6) . ? C4 C5 1.383(7) . ? C5 C6 1.390(6) . ? C6 C7 1.392(6) . ? C7 C9 1.504(6) . ? C10 C15 1.408(6) . ? C10 C11 1.419(5) . ? C10 Sn1 2.146(4) . ? C11 C12 1.390(6) . ? C11 C16 1.508(6) . ? C12 C13 1.382(6) . ? C13 C14 1.386(6) . ? C14 C15 1.388(6) . ? C15 C17 1.507(6) . ? C18 C23 1.409(5) . ? C18 C19 1.413(6) . ? C18 Sn1 2.157(4) . ? C19 C20 1.396(6) . ? C19 C24 1.511(6) . ? C20 C21 1.382(6) . ? C21 C22 1.383(6) . ? C22 C23 1.395(7) . ? C23 C25 1.508(6) . ? O1 Sn1 2.063(3) . ? 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 C1 O1 126.7(4) . . ? C3 C2 C7 119.9(4) . . ? C3 C2 Sn1 118.3(3) . . ? C7 C2 Sn1 121.6(3) . . ? C4 C3 C2 119.5(4) . . ? C4 C3 C8 117.0(4) . . ? C2 C3 C8 123.5(4) . . ? C5 C4 C3 120.8(4) . . ? C4 C5 C6 119.6(4) . . ? C5 C6 C7 121.3(4) . . ? C6 C7 C2 118.9(4) . . ? C6 C7 C9 117.9(4) . . ? C2 C7 C9 123.2(4) . . ? C15 C10 C11 119.0(4) . . ? C15 C10 Sn1 125.5(3) . . ? C11 C10 Sn1 115.4(3) . . ? C12 C11 C10 119.9(4) . . ? C12 C11 C16 118.6(4) . . ? C10 C11 C16 121.5(4) . . ? C13 C12 C11 120.5(4) . . ? C12 C13 C14 120.0(4) . . ? C13 C14 C15 121.2(4) . . ? C14 C15 C10 119.4(4) . . ? C14 C15 C17 119.0(4) . . ? C10 C15 C17 121.6(4) . . ? C23 C18 C19 119.1(4) . . ? C23 C18 Sn1 123.2(3) . . ? C19 C18 Sn1 117.6(3) . . ? C20 C19 C18 119.5(4) . . ? C20 C19 C24 118.0(4) . . ? C18 C19 C24 122.5(4) . . ? C21 C20 C19 120.8(4) . . ? C20 C21 C22 120.0(4) . . ? C21 C22 C23 120.7(4) . . ? C22 C23 C18 119.7(4) . . ? C22 C23 C25 116.9(4) . . ? C18 C23 C25 123.4(4) . . ? C1 O1 Sn1 121.2(3) . . ? O1 Sn1 C10 111.71(14) . . ? O1 Sn1 C2 101.52(13) . . ? C10 Sn1 C2 118.10(16) . . ? O1 Sn1 C18 93.69(14) . . ? C10 Sn1 C18 110.24(15) . . ? C2 Sn1 C18 118.18(15) . . ? _diffrn_measured_fraction_theta_max 0.977 _diffrn_reflns_theta_full 27.49 _diffrn_measured_fraction_theta_full 0.977 _refine_diff_density_max 1.684 _refine_diff_density_min -1.175 _refine_diff_density_rms 0.135 # Attachment '- Mes3SnOOCH.cif' data_Mes3SnOOCH _database_code_depnum_ccdc_archive 'CCDC 783728' #TrackingRef '- Mes3SnOOCH.cif' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety '2(C28 H34 O2 Sn), C6 H6' _chemical_formula_sum 'C62 H74 O4 Sn2' _chemical_formula_weight 1120.59 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' 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 8.6013(7) _cell_length_b 16.5717(13) _cell_length_c 18.8491(15) _cell_angle_alpha 80.2110(10) _cell_angle_beta 84.3680(10) _cell_angle_gamma 89.5200(10) _cell_volume 2634.7(4) _cell_formula_units_Z 2 _cell_measurement_temperature 90(2) _cell_measurement_reflns_used 5562 _cell_measurement_theta_min 2.55 _cell_measurement_theta_max 27.53 _exptl_crystal_description block _exptl_crystal_colour colourless _exptl_crystal_size_max 0.29 _exptl_crystal_size_mid 0.25 _exptl_crystal_size_min 0.25 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.413 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1156 _exptl_absorpt_coefficient_mu 0.995 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.7612 _exptl_absorpt_correction_T_max 0.7890 _exptl_absorpt_process_details SADABS-2007/2 _exptl_special_details ; ? ; _diffrn_ambient_temperature 90(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 0 _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 29528 _diffrn_reflns_av_R_equivalents 0.0451 _diffrn_reflns_av_sigmaI/netI 0.0658 _diffrn_reflns_limit_h_min -11 _diffrn_reflns_limit_h_max 11 _diffrn_reflns_limit_k_min -21 _diffrn_reflns_limit_k_max 21 _diffrn_reflns_limit_l_min -24 _diffrn_reflns_limit_l_max 24 _diffrn_reflns_theta_min 1.10 _diffrn_reflns_theta_max 27.50 _reflns_number_total 12053 _reflns_number_gt 8423 _reflns_threshold_expression >2\s(I) _computing_data_collection 'Bruker APEX2' _computing_cell_refinement 'Bruker SAINT' _computing_data_reduction 'Bruker SAINT' _computing_structure_solution 'SHELXS-97 (Sheldrick, 2008)' _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^ > 2\s(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^)+(0.0685P)^2^+0.5140P] 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 12053 _refine_ls_number_parameters 631 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0811 _refine_ls_R_factor_gt 0.0439 _refine_ls_wR_factor_ref 0.1348 _refine_ls_wR_factor_gt 0.1084 _refine_ls_goodness_of_fit_ref 1.104 _refine_ls_restrained_S_all 1.104 _refine_ls_shift/su_max 0.010 _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 0.60066(3) 0.388667(17) 0.242346(16) 0.01565(9) Uani 1 1 d . . . Sn2 Sn 0.99441(3) 0.110077(16) 0.752582(15) 0.01385(9) Uani 1 1 d . . . O1 O 0.8366(4) 0.36720(19) 0.24762(18) 0.0221(7) Uani 1 1 d . . . O2 O 1.0842(4) 0.4092(3) 0.2352(2) 0.0417(10) Uani 1 1 d . . . O3 O 1.2328(4) 0.13155(19) 0.74324(17) 0.0196(7) Uani 1 1 d . . . O4 O 1.4770(4) 0.0865(2) 0.7538(2) 0.0378(9) Uani 1 1 d . . . C1 C 0.9465(6) 0.4236(3) 0.2421(3) 0.0286(11) Uani 1 1 d . . . H1 H 0.9155 0.4785 0.2435 0.034 Uiso 1 1 calc R . . C2 C 0.6035(5) 0.5153(2) 0.1927(2) 0.0156(9) Uani 1 1 d . . . C3 C 0.5033(5) 0.5725(3) 0.2216(2) 0.0180(9) Uani 1 1 d . . . C4 C 0.5249(5) 0.6552(3) 0.1951(2) 0.0178(9) Uani 1 1 d . . . H4 H 0.4591 0.6934 0.2155 0.021 Uiso 1 1 calc R . . C5 C 0.6404(5) 0.6843(3) 0.1393(2) 0.0191(9) Uani 1 1 d . . . C6 C 0.7292(5) 0.6269(3) 0.1079(2) 0.0188(9) Uani 1 1 d . . . H6 H 0.8039 0.6455 0.0680 0.023 Uiso 1 1 calc R . . C7 C 0.7124(5) 0.5432(3) 0.1329(2) 0.0169(9) Uani 1 1 d . . . C8 C 0.3729(5) 0.5457(3) 0.2806(3) 0.0222(10) Uani 1 1 d . . . H8A H 0.4167 0.5310 0.3271 0.033 Uiso 1 1 calc R . . H8B H 0.3189 0.4980 0.2698 0.033 Uiso 1 1 calc R . . H8C H 0.2988 0.5905 0.2831 0.033 Uiso 1 1 calc R . . C9 C 0.6662(6) 0.7748(3) 0.1145(3) 0.0266(11) Uani 1 1 d . . . H9A H 0.7463 0.7838 0.0731 0.040 Uiso 1 1 calc R . . H9B H 0.7008 0.7993 0.1541 0.040 Uiso 1 1 calc R . . H9C H 0.5683 0.8001 0.1000 0.040 Uiso 1 1 calc R . . C10 C 0.8151(6) 0.4866(3) 0.0936(3) 0.0223(10) Uani 1 1 d . . . H10A H 0.8167 0.5047 0.0413 0.033 Uiso 1 1 calc R . . H10B H 0.7733 0.4306 0.1064 0.033 Uiso 1 1 calc R . . H10C H 0.9215 0.4879 0.1078 0.033 Uiso 1 1 calc R . . C11 C 0.5506(5) 0.2981(3) 0.1782(2) 0.0170(9) Uani 1 1 d . . . C12 C 0.4628(5) 0.3166(3) 0.1186(2) 0.0154(9) Uani 1 1 d . . . C13 C 0.4246(5) 0.2541(3) 0.0824(2) 0.0172(9) Uani 1 1 d . . . H13 H 0.3669 0.2669 0.0415 0.021 Uiso 1 1 calc R . . C14 C 0.4686(5) 0.1732(3) 0.1044(2) 0.0165(9) Uani 1 1 d . . . C15 C 0.5553(5) 0.1562(3) 0.1630(2) 0.0185(9) Uani 1 1 d . . . H15 H 0.5860 0.1014 0.1785 0.022 Uiso 1 1 calc R . . C16 C 0.5991(5) 0.2166(3) 0.2000(2) 0.0169(9) Uani 1 1 d . . . C17 C 0.4018(6) 0.4015(3) 0.0938(3) 0.0231(10) Uani 1 1 d . . . H17A H 0.3400 0.4006 0.0529 0.035 Uiso 1 1 calc R . . H17B H 0.4898 0.4397 0.0788 0.035 Uiso 1 1 calc R . . H17C H 0.3359 0.4191 0.1337 0.035 Uiso 1 1 calc R . . C18 C 0.4147(6) 0.1048(3) 0.0685(3) 0.0229(10) Uani 1 1 d . . . H18A H 0.4662 0.0538 0.0874 0.034 Uiso 1 1 calc R . . H18B H 0.4418 0.1184 0.0161 0.034 Uiso 1 1 calc R . . H18C H 0.3013 0.0978 0.0787 0.034 Uiso 1 1 calc R . . C19 C 0.6912(6) 0.1921(3) 0.2642(3) 0.0232(10) Uani 1 1 d . . . H19A H 0.6999 0.1323 0.2743 0.035 Uiso 1 1 calc R . . H19B H 0.6376 0.2113 0.3065 0.035 Uiso 1 1 calc R . . H19C H 0.7958 0.2168 0.2536 0.035 Uiso 1 1 calc R . . C20 C 0.5122(5) 0.3623(3) 0.3549(2) 0.0185(9) Uani 1 1 d . . . C21 C 0.3891(5) 0.3054(3) 0.3788(3) 0.0219(10) Uani 1 1 d . . . C22 C 0.3422(6) 0.2861(3) 0.4528(3) 0.0277(11) Uani 1 1 d . . . H22 H 0.2609 0.2468 0.4689 0.033 Uiso 1 1 calc R . . C23 C 0.4096(6) 0.3219(3) 0.5036(3) 0.0279(11) Uani 1 1 d . . . C24 C 0.5262(6) 0.3800(3) 0.4791(3) 0.0264(11) Uani 1 1 d . . . H24 H 0.5707 0.4070 0.5130 0.032 Uiso 1 1 calc R . . C25 C 0.5801(5) 0.4001(3) 0.4055(2) 0.0203(10) Uani 1 1 d . . . C26 C 0.3029(6) 0.2660(3) 0.3279(3) 0.0295(12) Uani 1 1 d . . . H26A H 0.2169 0.2323 0.3554 0.044 Uiso 1 1 calc R . . H26B H 0.3747 0.2315 0.3029 0.044 Uiso 1 1 calc R . . H26C H 0.2608 0.3086 0.2924 0.044 Uiso 1 1 calc R . . C27 C 0.3530(7) 0.2993(4) 0.5825(3) 0.0488(17) Uani 1 1 d . . . H27A H 0.3939 0.3389 0.6093 0.073 Uiso 1 1 calc R . . H27B H 0.3898 0.2444 0.6013 0.073 Uiso 1 1 calc R . . H27C H 0.2386 0.2999 0.5885 0.073 Uiso 1 1 calc R . . C28 C 0.7093(6) 0.4635(3) 0.3843(3) 0.0270(11) Uani 1 1 d . . . H28A H 0.7106 0.4977 0.4218 0.040 Uiso 1 1 calc R . . H28B H 0.6910 0.4980 0.3382 0.040 Uiso 1 1 calc R . . H28C H 0.8100 0.4360 0.3790 0.040 Uiso 1 1 calc R . . C29 C 1.3393(6) 0.0741(3) 0.7495(3) 0.0243(10) Uani 1 1 d . . . H29 H 1.3065 0.0192 0.7509 0.029 Uiso 1 1 calc R . . C30 C 0.9152(5) 0.2006(2) 0.8170(2) 0.0142(9) Uani 1 1 d . . . C31 C 0.8029(5) 0.1798(3) 0.8768(2) 0.0148(9) Uani 1 1 d . . . C32 C 0.7517(5) 0.2401(3) 0.9171(2) 0.0189(9) Uani 1 1 d . . . H32 H 0.6785 0.2256 0.9584 0.023 Uiso 1 1 calc R . . C33 C 0.8043(5) 0.3204(3) 0.8989(2) 0.0173(9) Uani 1 1 d . . . C34 C 0.9126(5) 0.3403(3) 0.8391(2) 0.0181(9) Uani 1 1 d . . . H34 H 0.9481 0.3954 0.8252 0.022 Uiso 1 1 calc R . . C35 C 0.9712(5) 0.2814(3) 0.7985(2) 0.0170(9) Uani 1 1 d . . . C36 C 0.7290(6) 0.0960(3) 0.8969(3) 0.0219(10) Uani 1 1 d . . . H36A H 0.6746 0.0839 0.8566 0.033 Uiso 1 1 calc R . . H36B H 0.6541 0.0945 0.9398 0.033 Uiso 1 1 calc R . . H36C H 0.8101 0.0551 0.9075 0.033 Uiso 1 1 calc R . . C37 C 0.7387(6) 0.3854(3) 0.9404(3) 0.0255(11) Uani 1 1 d . . . H37A H 0.6374 0.4034 0.9239 0.038 Uiso 1 1 calc R . . H37B H 0.8110 0.4322 0.9320 0.038 Uiso 1 1 calc R . . H37C H 0.7250 0.3628 0.9922 0.038 Uiso 1 1 calc R . . C38 C 1.0870(5) 0.3088(3) 0.7335(3) 0.0218(10) Uani 1 1 d . . . H38A H 1.1891 0.2847 0.7425 0.033 Uiso 1 1 calc R . . H38B H 1.0962 0.3687 0.7249 0.033 Uiso 1 1 calc R . . H38C H 1.0508 0.2909 0.6909 0.033 Uiso 1 1 calc R . . C39 C 0.9490(5) 0.1368(3) 0.6406(2) 0.0156(9) Uani 1 1 d . . . C40 C 0.8374(5) 0.1949(3) 0.6170(2) 0.0176(9) Uani 1 1 d . . . C41 C 0.8218(6) 0.2150(3) 0.5433(3) 0.0227(10) Uani 1 1 d . . . H41 H 0.7468 0.2549 0.5275 0.027 Uiso 1 1 calc R . . C42 C 0.9108(6) 0.1795(3) 0.4923(3) 0.0254(11) Uani 1 1 d . . . C43 C 1.0177(6) 0.1201(3) 0.5165(3) 0.0245(11) Uani 1 1 d . . . H43 H 1.0775 0.0937 0.4822 0.029 Uiso 1 1 calc R . . C44 C 1.0396(5) 0.0984(3) 0.5893(2) 0.0168(9) Uani 1 1 d . . . C45 C 0.7283(6) 0.2346(3) 0.6688(3) 0.0249(11) Uani 1 1 d . . . H45A H 0.6634 0.2750 0.6413 0.037 Uiso 1 1 calc R . . H45B H 0.7899 0.2620 0.6990 0.037 Uiso 1 1 calc R . . H45C H 0.6612 0.1926 0.6997 0.037 Uiso 1 1 calc R . . C46 C 0.8886(7) 0.2034(4) 0.4129(3) 0.0429(15) Uani 1 1 d . . . H46A H 0.7767 0.2074 0.4070 0.064 Uiso 1 1 calc R . . H46B H 0.9354 0.1619 0.3863 0.064 Uiso 1 1 calc R . . H46C H 0.9393 0.2565 0.3940 0.064 Uiso 1 1 calc R . . C47 C 1.1604(6) 0.0339(3) 0.6104(3) 0.0243(10) Uani 1 1 d . . . H47A H 1.1741 -0.0018 0.5738 0.036 Uiso 1 1 calc R . . H47B H 1.1251 0.0012 0.6575 0.036 Uiso 1 1 calc R . . H47C H 1.2601 0.0607 0.6134 0.036 Uiso 1 1 calc R . . C48 C 0.9820(5) -0.0158(2) 0.8073(2) 0.0153(9) Uani 1 1 d . . . C49 C 0.8992(5) -0.0751(3) 0.7805(2) 0.0172(9) Uani 1 1 d . . . C50 C 0.9080(5) -0.1572(3) 0.8124(3) 0.0199(10) Uani 1 1 d . . . H50 H 0.8563 -0.1975 0.7928 0.024 Uiso 1 1 calc R . . C51 C 0.9913(5) -0.1815(3) 0.8724(3) 0.0197(10) Uani 1 1 d . . . C52 C 1.0629(5) -0.1211(3) 0.9008(2) 0.0199(10) Uani 1 1 d . . . H52 H 1.1147 -0.1364 0.9433 0.024 Uiso 1 1 calc R . . C53 C 1.0612(5) -0.0392(3) 0.8693(2) 0.0174(9) Uani 1 1 d . . . C54 C 0.7979(5) -0.0532(3) 0.7190(3) 0.0209(10) Uani 1 1 d . . . H54A H 0.7281 -0.0993 0.7179 0.031 Uiso 1 1 calc R . . H54B H 0.8644 -0.0412 0.6731 0.031 Uiso 1 1 calc R . . H54C H 0.7357 -0.0050 0.7261 0.031 Uiso 1 1 calc R . . C55 C 1.0050(6) -0.2706(3) 0.9046(3) 0.0269(11) Uani 1 1 d . . . H55A H 1.1101 -0.2898 0.8911 0.040 Uiso 1 1 calc R . . H55B H 0.9275 -0.3027 0.8863 0.040 Uiso 1 1 calc R . . H55C H 0.9864 -0.2773 0.9574 0.040 Uiso 1 1 calc R . . C56 C 1.1433(6) 0.0222(3) 0.9049(3) 0.0233(10) Uani 1 1 d . . . H56A H 1.1346 0.0038 0.9574 0.035 Uiso 1 1 calc R . . H56B H 1.0942 0.0760 0.8942 0.035 Uiso 1 1 calc R . . H56C H 1.2538 0.0265 0.8861 0.035 Uiso 1 1 calc R . . C57 C 0.8943(6) 0.5285(3) 0.5497(3) 0.0252(11) Uani 1 1 d . . . H57 H 0.8210 0.5478 0.5839 0.030 Uiso 1 1 calc R . . C58 C 0.9176(6) 0.4456(3) 0.5535(3) 0.0247(10) Uani 1 1 d . . . H58 H 0.8611 0.4080 0.5906 0.030 Uiso 1 1 calc R . . C59 C 0.9769(5) 0.5834(3) 0.4966(3) 0.0238(10) Uani 1 1 d . . . H59 H 0.9617 0.6406 0.4943 0.029 Uiso 1 1 calc R . . C60 C 0.5840(5) 0.0292(3) 0.5499(3) 0.0243(10) Uani 1 1 d . . . H60 H 0.6417 0.0488 0.5840 0.029 Uiso 1 1 calc R . . C61 C 0.5279(5) 0.0836(3) 0.4942(3) 0.0240(10) Uani 1 1 d . . . H61 H 0.5463 0.1407 0.4901 0.029 Uiso 1 1 calc R . . C62 C 0.5557(6) -0.0541(3) 0.5557(3) 0.0257(11) Uani 1 1 d . . . H62 H 0.5936 -0.0913 0.5941 0.031 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 0.01975(17) 0.01600(16) 0.01080(16) -0.00136(11) -0.00098(12) -0.00106(12) Sn2 0.01760(16) 0.01402(15) 0.00933(16) -0.00124(11) 0.00021(12) 0.00090(11) O1 0.0182(17) 0.0269(17) 0.0210(18) -0.0029(14) -0.0034(14) 0.0078(13) O2 0.027(2) 0.051(2) 0.045(3) -0.005(2) -0.0030(19) -0.0004(18) O3 0.0186(16) 0.0237(17) 0.0156(17) -0.0024(13) 0.0010(13) -0.0029(13) O4 0.027(2) 0.045(2) 0.040(2) -0.0061(18) -0.0015(18) -0.0047(17) C1 0.026(3) 0.040(3) 0.020(3) -0.007(2) -0.002(2) -0.001(2) C2 0.020(2) 0.013(2) 0.014(2) -0.0021(16) -0.0043(18) -0.0008(16) C3 0.019(2) 0.024(2) 0.011(2) -0.0032(17) -0.0027(18) -0.0007(18) C4 0.024(2) 0.020(2) 0.012(2) -0.0043(17) -0.0056(18) 0.0031(18) C5 0.025(2) 0.018(2) 0.015(2) -0.0008(17) -0.0102(19) -0.0028(18) C6 0.021(2) 0.025(2) 0.011(2) -0.0028(18) -0.0021(18) -0.0034(18) C7 0.019(2) 0.020(2) 0.012(2) -0.0032(17) -0.0020(18) -0.0019(17) C8 0.024(2) 0.022(2) 0.020(3) -0.0039(19) 0.003(2) 0.0037(19) C9 0.037(3) 0.020(2) 0.022(3) -0.0003(19) -0.004(2) -0.002(2) C10 0.029(3) 0.025(2) 0.014(2) -0.0060(18) 0.002(2) -0.0009(19) C11 0.020(2) 0.018(2) 0.012(2) -0.0006(17) 0.0006(18) -0.0033(17) C12 0.014(2) 0.017(2) 0.014(2) -0.0005(17) 0.0023(17) -0.0013(16) C13 0.020(2) 0.018(2) 0.012(2) 0.0004(17) -0.0018(18) 0.0003(17) C14 0.015(2) 0.018(2) 0.016(2) -0.0047(17) 0.0038(18) -0.0027(17) C15 0.022(2) 0.018(2) 0.014(2) -0.0004(17) 0.0057(18) 0.0014(17) C16 0.014(2) 0.021(2) 0.014(2) -0.0001(17) 0.0029(18) -0.0004(17) C17 0.032(3) 0.015(2) 0.023(3) -0.0030(18) -0.009(2) 0.0006(19) C18 0.032(3) 0.019(2) 0.017(2) -0.0050(18) 0.003(2) -0.0023(19) C19 0.028(3) 0.023(2) 0.018(2) -0.0013(19) -0.003(2) 0.0057(19) C20 0.024(2) 0.018(2) 0.012(2) 0.0004(17) 0.0018(18) 0.0018(18) C21 0.018(2) 0.018(2) 0.027(3) -0.0009(19) 0.003(2) 0.0061(18) C22 0.023(3) 0.026(3) 0.026(3) 0.011(2) 0.009(2) 0.006(2) C23 0.021(2) 0.040(3) 0.017(3) 0.006(2) 0.005(2) 0.013(2) C24 0.025(3) 0.041(3) 0.012(2) -0.001(2) -0.001(2) 0.009(2) C25 0.026(2) 0.023(2) 0.011(2) -0.0014(18) -0.0002(19) 0.0050(19) C26 0.022(3) 0.029(3) 0.037(3) -0.010(2) 0.007(2) -0.007(2) C27 0.030(3) 0.090(5) 0.018(3) 0.012(3) 0.002(2) 0.015(3) C28 0.026(3) 0.038(3) 0.019(3) -0.009(2) -0.005(2) -0.003(2) C29 0.024(3) 0.029(3) 0.020(3) -0.004(2) 0.000(2) -0.002(2) C30 0.018(2) 0.015(2) 0.009(2) -0.0014(16) -0.0004(17) -0.0014(16) C31 0.016(2) 0.016(2) 0.011(2) 0.0013(16) 0.0004(17) -0.0004(16) C32 0.018(2) 0.025(2) 0.011(2) -0.0003(18) 0.0022(18) 0.0025(18) C33 0.020(2) 0.020(2) 0.013(2) -0.0049(17) -0.0030(18) 0.0036(17) C34 0.017(2) 0.017(2) 0.019(2) -0.0029(17) -0.0019(19) -0.0038(17) C35 0.019(2) 0.019(2) 0.013(2) -0.0026(17) -0.0023(18) -0.0014(17) C36 0.025(2) 0.019(2) 0.019(2) -0.0027(18) 0.006(2) -0.0008(19) C37 0.033(3) 0.022(2) 0.023(3) -0.012(2) 0.002(2) 0.002(2) C38 0.027(3) 0.018(2) 0.018(2) 0.0008(18) 0.004(2) -0.0036(18) C39 0.019(2) 0.018(2) 0.009(2) 0.0017(16) -0.0012(17) -0.0042(17) C40 0.017(2) 0.016(2) 0.019(2) 0.0009(17) -0.0058(18) -0.0023(17) C41 0.023(2) 0.022(2) 0.023(3) 0.0015(19) -0.010(2) -0.0036(19) C42 0.024(3) 0.035(3) 0.015(2) 0.004(2) -0.005(2) -0.012(2) C43 0.023(2) 0.036(3) 0.014(2) -0.005(2) 0.003(2) -0.008(2) C44 0.015(2) 0.021(2) 0.013(2) -0.0029(17) 0.0009(18) -0.0014(17) C45 0.023(2) 0.024(2) 0.029(3) -0.005(2) -0.007(2) 0.0066(19) C46 0.029(3) 0.079(5) 0.016(3) 0.006(3) -0.004(2) -0.008(3) C47 0.025(3) 0.031(3) 0.018(3) -0.008(2) -0.001(2) 0.006(2) C48 0.018(2) 0.015(2) 0.012(2) -0.0019(16) 0.0012(17) 0.0020(16) C49 0.016(2) 0.021(2) 0.013(2) -0.0045(17) 0.0054(18) -0.0003(17) C50 0.018(2) 0.019(2) 0.021(3) -0.0026(18) 0.0051(19) 0.0005(17) C51 0.019(2) 0.017(2) 0.020(2) 0.0016(18) 0.0079(19) 0.0014(17) C52 0.022(2) 0.024(2) 0.011(2) 0.0031(18) -0.0004(19) 0.0041(18) C53 0.017(2) 0.022(2) 0.012(2) -0.0015(17) 0.0015(18) -0.0021(17) C54 0.021(2) 0.023(2) 0.018(2) 0.0010(18) -0.0058(19) -0.0031(18) C55 0.028(3) 0.020(2) 0.029(3) 0.003(2) 0.003(2) 0.005(2) C56 0.029(3) 0.025(2) 0.016(2) -0.0025(19) -0.004(2) -0.001(2) C57 0.021(2) 0.034(3) 0.020(3) -0.003(2) 0.002(2) 0.004(2) C58 0.020(2) 0.031(3) 0.020(3) 0.001(2) 0.002(2) -0.002(2) C59 0.020(2) 0.022(2) 0.030(3) -0.003(2) -0.007(2) -0.0009(18) C60 0.017(2) 0.035(3) 0.020(3) -0.004(2) -0.001(2) 0.000(2) C61 0.022(2) 0.021(2) 0.028(3) -0.001(2) 0.001(2) 0.0015(19) C62 0.025(3) 0.029(3) 0.021(3) 0.003(2) -0.002(2) 0.003(2) _geom_special_details ; All s.u.'s (except the s.u. in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell s.u.'s are taken into account individually in the estimation of s.u.'s in distances, angles and torsion angles; correlations between s.u.'s in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell s.u.'s is used for estimating s.u.'s 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 O1 2.066(3) . ? Sn1 C2 2.146(4) . ? Sn1 C11 2.151(4) . ? Sn1 C20 2.155(4) . ? Sn2 O3 2.070(3) . ? Sn2 C30 2.152(4) . ? Sn2 C39 2.155(4) . ? Sn2 C48 2.162(4) . ? O1 C1 1.319(6) . ? O2 C1 1.204(6) . ? O3 C29 1.314(6) . ? O4 C29 1.216(6) . ? C1 H1 0.9500 . ? C2 C7 1.409(6) . ? C2 C3 1.418(6) . ? C3 C4 1.383(6) . ? C3 C8 1.512(6) . ? C4 C5 1.399(6) . ? C4 H4 0.9500 . ? C5 C6 1.389(6) . ? C5 C9 1.503(6) . ? C6 C7 1.392(6) . ? C6 H6 0.9500 . ? C7 C10 1.517(6) . ? 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 . ? C11 C12 1.405(6) . ? C11 C16 1.415(6) . ? C12 C13 1.392(6) . ? C12 C17 1.511(6) . ? C13 C14 1.395(6) . ? C13 H13 0.9500 . ? C14 C15 1.382(6) . ? C14 C18 1.513(6) . ? C15 C16 1.387(6) . ? C15 H15 0.9500 . ? C16 C19 1.507(6) . ? C17 H17A 0.9800 . ? C17 H17B 0.9800 . ? C17 H17C 0.9800 . ? C18 H18A 0.9800 . ? C18 H18B 0.9800 . ? C18 H18C 0.9800 . ? C19 H19A 0.9800 . ? C19 H19B 0.9800 . ? C19 H19C 0.9800 . ? C20 C25 1.400(6) . ? C20 C21 1.412(6) . ? C21 C22 1.397(7) . ? C21 C26 1.501(7) . ? C22 C23 1.383(7) . ? C22 H22 0.9500 . ? C23 C24 1.386(7) . ? C23 C27 1.504(7) . ? C24 C25 1.404(6) . ? C24 H24 0.9500 . ? C25 C28 1.513(6) . ? C26 H26A 0.9800 . ? C26 H26B 0.9800 . ? C26 H26C 0.9800 . ? C27 H27A 0.9800 . ? C27 H27B 0.9800 . ? C27 H27C 0.9800 . ? C28 H28A 0.9800 . ? C28 H28B 0.9800 . ? C28 H28C 0.9800 . ? C29 H29 0.9500 . ? C30 C35 1.402(6) . ? C30 C31 1.407(6) . ? C31 C32 1.398(6) . ? C31 C36 1.505(6) . ? C32 C33 1.384(6) . ? C32 H32 0.9500 . ? C33 C34 1.386(6) . ? C33 C37 1.510(6) . ? C34 C35 1.401(6) . ? C34 H34 0.9500 . ? C35 C38 1.509(6) . ? C36 H36A 0.9800 . ? C36 H36B 0.9800 . ? C36 H36C 0.9800 . ? C37 H37A 0.9800 . ? C37 H37B 0.9800 . ? C37 H37C 0.9800 . ? C38 H38A 0.9800 . ? C38 H38B 0.9800 . ? C38 H38C 0.9800 . ? C39 C40 1.403(6) . ? C39 C44 1.414(6) . ? C40 C41 1.392(6) . ? C40 C45 1.516(7) . ? C41 C42 1.377(7) . ? C41 H41 0.9500 . ? C42 C43 1.391(7) . ? C42 C46 1.513(7) . ? C43 C44 1.389(6) . ? C43 H43 0.9500 . ? C44 C47 1.516(6) . ? C45 H45A 0.9800 . ? C45 H45B 0.9800 . ? C45 H45C 0.9800 . ? C46 H46A 0.9800 . ? C46 H46B 0.9800 . ? C46 H46C 0.9800 . ? C47 H47A 0.9800 . ? C47 H47B 0.9800 . ? C47 H47C 0.9800 . ? C48 C53 1.406(6) . ? C48 C49 1.408(6) . ? C49 C50 1.394(6) . ? C49 C54 1.511(6) . ? C50 C51 1.399(7) . ? C50 H50 0.9500 . ? C51 C52 1.387(6) . ? C51 C55 1.506(6) . ? C52 C53 1.387(6) . ? C52 H52 0.9500 . ? C53 C56 1.524(6) . ? C54 H54A 0.9800 . ? C54 H54B 0.9800 . ? C54 H54C 0.9800 . ? C55 H55A 0.9800 . ? C55 H55B 0.9800 . ? C55 H55C 0.9800 . ? C56 H56A 0.9800 . ? C56 H56B 0.9800 . ? C56 H56C 0.9800 . ? C57 C58 1.377(7) . ? C57 C59 1.377(6) . ? C57 H57 0.9500 . ? C58 C59 1.387(7) 2_766 ? C58 H58 0.9500 . ? C59 C58 1.387(7) 2_766 ? C59 H59 0.9500 . ? C60 C61 1.385(7) . ? C60 C62 1.387(7) . ? C60 H60 0.9500 . ? C61 C62 1.391(7) 2_656 ? C61 H61 0.9500 . ? C62 C61 1.391(7) 2_656 ? C62 H62 0.9500 . ? 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 O1 Sn1 C2 101.04(15) . . ? O1 Sn1 C11 98.81(15) . . ? C2 Sn1 C11 118.31(16) . . ? O1 Sn1 C20 101.71(15) . . ? C2 Sn1 C20 116.08(16) . . ? C11 Sn1 C20 115.86(16) . . ? O3 Sn2 C30 99.93(14) . . ? O3 Sn2 C39 100.64(14) . . ? C30 Sn2 C39 115.46(16) . . ? O3 Sn2 C48 100.87(14) . . ? C30 Sn2 C48 116.03(16) . . ? C39 Sn2 C48 118.79(16) . . ? C1 O1 Sn1 125.9(3) . . ? C29 O3 Sn2 124.7(3) . . ? O2 C1 O1 123.5(5) . . ? O2 C1 H1 118.2 . . ? O1 C1 H1 118.2 . . ? C7 C2 C3 119.1(4) . . ? C7 C2 Sn1 119.8(3) . . ? C3 C2 Sn1 121.0(3) . . ? C4 C3 C2 119.2(4) . . ? C4 C3 C8 119.1(4) . . ? C2 C3 C8 121.7(4) . . ? C3 C4 C5 122.2(4) . . ? C3 C4 H4 118.9 . . ? C5 C4 H4 118.9 . . ? C6 C5 C4 117.6(4) . . ? C6 C5 C9 121.6(4) . . ? C4 C5 C9 120.8(4) . . ? C5 C6 C7 122.2(4) . . ? C5 C6 H6 118.9 . . ? C7 C6 H6 118.9 . . ? C6 C7 C2 119.2(4) . . ? C6 C7 C10 117.3(4) . . ? C2 C7 C10 123.5(4) . . ? C3 C8 H8A 109.5 . . ? C3 C8 H8B 109.5 . . ? H8A C8 H8B 109.5 . . ? C3 C8 H8C 109.5 . . ? H8A C8 H8C 109.5 . . ? H8B C8 H8C 109.5 . . ? C5 C9 H9A 109.5 . . ? C5 C9 H9B 109.5 . . ? H9A C9 H9B 109.5 . . ? C5 C9 H9C 109.5 . . ? H9A C9 H9C 109.5 . . ? H9B C9 H9C 109.5 . . ? C7 C10 H10A 109.5 . . ? C7 C10 H10B 109.5 . . ? H10A C10 H10B 109.5 . . ? C7 C10 H10C 109.5 . . ? H10A C10 H10C 109.5 . . ? H10B C10 H10C 109.5 . . ? C12 C11 C16 119.5(4) . . ? C12 C11 Sn1 121.8(3) . . ? C16 C11 Sn1 118.6(3) . . ? C13 C12 C11 119.1(4) . . ? C13 C12 C17 118.2(4) . . ? C11 C12 C17 122.6(4) . . ? C12 C13 C14 121.9(4) . . ? C12 C13 H13 119.0 . . ? C14 C13 H13 119.0 . . ? C15 C14 C13 118.1(4) . . ? C15 C14 C18 120.5(4) . . ? C13 C14 C18 121.3(4) . . ? C14 C15 C16 122.3(4) . . ? C14 C15 H15 118.9 . . ? C16 C15 H15 118.9 . . ? C15 C16 C11 119.1(4) . . ? C15 C16 C19 118.5(4) . . ? C11 C16 C19 122.3(4) . . ? C12 C17 H17A 109.5 . . ? C12 C17 H17B 109.5 . . ? H17A C17 H17B 109.5 . . ? C12 C17 H17C 109.5 . . ? H17A C17 H17C 109.5 . . ? H17B C17 H17C 109.5 . . ? C14 C18 H18A 109.5 . . ? C14 C18 H18B 109.5 . . ? H18A C18 H18B 109.5 . . ? C14 C18 H18C 109.5 . . ? H18A C18 H18C 109.5 . . ? H18B C18 H18C 109.5 . . ? C16 C19 H19A 109.5 . . ? C16 C19 H19B 109.5 . . ? H19A C19 H19B 109.5 . . ? C16 C19 H19C 109.5 . . ? H19A C19 H19C 109.5 . . ? H19B C19 H19C 109.5 . . ? C25 C20 C21 119.4(4) . . ? C25 C20 Sn1 119.9(3) . . ? C21 C20 Sn1 120.7(3) . . ? C22 C21 C20 118.8(5) . . ? C22 C21 C26 118.2(4) . . ? C20 C21 C26 123.0(4) . . ? C23 C22 C21 122.5(5) . . ? C23 C22 H22 118.7 . . ? C21 C22 H22 118.7 . . ? C22 C23 C24 118.0(4) . . ? C22 C23 C27 120.1(5) . . ? C24 C23 C27 121.9(5) . . ? C23 C24 C25 121.7(5) . . ? C23 C24 H24 119.2 . . ? C25 C24 H24 119.2 . . ? C20 C25 C24 119.6(4) . . ? C20 C25 C28 122.7(4) . . ? C24 C25 C28 117.7(4) . . ? C21 C26 H26A 109.5 . . ? C21 C26 H26B 109.5 . . ? H26A C26 H26B 109.5 . . ? C21 C26 H26C 109.5 . . ? H26A C26 H26C 109.5 . . ? H26B C26 H26C 109.5 . . ? C23 C27 H27A 109.5 . . ? C23 C27 H27B 109.5 . . ? H27A C27 H27B 109.5 . . ? C23 C27 H27C 109.5 . . ? H27A C27 H27C 109.5 . . ? H27B C27 H27C 109.5 . . ? C25 C28 H28A 109.5 . . ? C25 C28 H28B 109.5 . . ? H28A C28 H28B 109.5 . . ? C25 C28 H28C 109.5 . . ? H28A C28 H28C 109.5 . . ? H28B C28 H28C 109.5 . . ? O4 C29 O3 124.4(4) . . ? O4 C29 H29 117.8 . . ? O3 C29 H29 117.8 . . ? C35 C30 C31 119.4(4) . . ? C35 C30 Sn2 120.3(3) . . ? C31 C30 Sn2 120.3(3) . . ? C32 C31 C30 119.1(4) . . ? C32 C31 C36 118.3(4) . . ? C30 C31 C36 122.5(4) . . ? C33 C32 C31 122.1(4) . . ? C33 C32 H32 118.9 . . ? C31 C32 H32 118.9 . . ? C32 C33 C34 118.1(4) . . ? C32 C33 C37 120.9(4) . . ? C34 C33 C37 120.9(4) . . ? C33 C34 C35 121.8(4) . . ? C33 C34 H34 119.1 . . ? C35 C34 H34 119.1 . . ? C34 C35 C30 119.4(4) . . ? C34 C35 C38 118.2(4) . . ? C30 C35 C38 122.3(4) . . ? C31 C36 H36A 109.5 . . ? C31 C36 H36B 109.5 . . ? H36A C36 H36B 109.5 . . ? C31 C36 H36C 109.5 . . ? H36A C36 H36C 109.5 . . ? H36B C36 H36C 109.5 . . ? C33 C37 H37A 109.5 . . ? C33 C37 H37B 109.5 . . ? H37A C37 H37B 109.5 . . ? C33 C37 H37C 109.5 . . ? H37A C37 H37C 109.5 . . ? H37B C37 H37C 109.5 . . ? C35 C38 H38A 109.5 . . ? C35 C38 H38B 109.5 . . ? H38A C38 H38B 109.5 . . ? C35 C38 H38C 109.5 . . ? H38A C38 H38C 109.5 . . ? H38B C38 H38C 109.5 . . ? C40 C39 C44 119.3(4) . . ? C40 C39 Sn2 121.3(3) . . ? C44 C39 Sn2 119.3(3) . . ? C41 C40 C39 119.1(4) . . ? C41 C40 C45 118.3(4) . . ? C39 C40 C45 122.6(4) . . ? C42 C41 C40 122.5(4) . . ? C42 C41 H41 118.8 . . ? C40 C41 H41 118.8 . . ? C41 C42 C43 117.9(4) . . ? C41 C42 C46 120.3(5) . . ? C43 C42 C46 121.8(5) . . ? C44 C43 C42 122.0(5) . . ? C44 C43 H43 119.0 . . ? C42 C43 H43 119.0 . . ? C43 C44 C39 119.1(4) . . ? C43 C44 C47 118.2(4) . . ? C39 C44 C47 122.7(4) . . ? C40 C45 H45A 109.5 . . ? C40 C45 H45B 109.5 . . ? H45A C45 H45B 109.5 . . ? C40 C45 H45C 109.5 . . ? H45A C45 H45C 109.5 . . ? H45B C45 H45C 109.5 . . ? C42 C46 H46A 109.5 . . ? C42 C46 H46B 109.5 . . ? H46A C46 H46B 109.5 . . ? C42 C46 H46C 109.5 . . ? H46A C46 H46C 109.5 . . ? H46B C46 H46C 109.5 . . ? C44 C47 H47A 109.5 . . ? C44 C47 H47B 109.5 . . ? H47A C47 H47B 109.5 . . ? C44 C47 H47C 109.5 . . ? H47A C47 H47C 109.5 . . ? H47B C47 H47C 109.5 . . ? C53 C48 C49 119.5(4) . . ? C53 C48 Sn2 119.7(3) . . ? C49 C48 Sn2 120.8(3) . . ? C50 C49 C48 119.2(4) . . ? C50 C49 C54 118.3(4) . . ? C48 C49 C54 122.4(4) . . ? C49 C50 C51 121.6(4) . . ? C49 C50 H50 119.2 . . ? C51 C50 H50 119.2 . . ? C52 C51 C50 118.0(4) . . ? C52 C51 C55 121.0(4) . . ? C50 C51 C55 121.1(4) . . ? C53 C52 C51 122.2(4) . . ? C53 C52 H52 118.9 . . ? C51 C52 H52 118.9 . . ? C52 C53 C48 119.3(4) . . ? C52 C53 C56 117.9(4) . . ? C48 C53 C56 122.7(4) . . ? C49 C54 H54A 109.5 . . ? C49 C54 H54B 109.5 . . ? H54A C54 H54B 109.5 . . ? C49 C54 H54C 109.5 . . ? H54A C54 H54C 109.5 . . ? H54B C54 H54C 109.5 . . ? C51 C55 H55A 109.5 . . ? C51 C55 H55B 109.5 . . ? H55A C55 H55B 109.5 . . ? C51 C55 H55C 109.5 . . ? H55A C55 H55C 109.5 . . ? H55B C55 H55C 109.5 . . ? C53 C56 H56A 109.5 . . ? C53 C56 H56B 109.5 . . ? H56A C56 H56B 109.5 . . ? C53 C56 H56C 109.5 . . ? H56A C56 H56C 109.5 . . ? H56B C56 H56C 109.5 . . ? C58 C57 C59 120.3(5) . . ? C58 C57 H57 119.9 . . ? C59 C57 H57 119.9 . . ? C57 C58 C59 120.3(4) . 2_766 ? C57 C58 H58 119.8 . . ? C59 C58 H58 119.8 2_766 . ? C57 C59 C58 119.4(4) . 2_766 ? C57 C59 H59 120.3 . . ? C58 C59 H59 120.3 2_766 . ? C61 C60 C62 119.8(5) . . ? C61 C60 H60 120.1 . . ? C62 C60 H60 120.1 . . ? C60 C61 C62 119.6(4) . 2_656 ? C60 C61 H61 120.2 . . ? C62 C61 H61 120.2 2_656 . ? C60 C62 C61 120.6(5) . 2_656 ? C60 C62 H62 119.7 . . ? C61 C62 H62 119.7 2_656 . ? _diffrn_measured_fraction_theta_max 0.996 _diffrn_reflns_theta_full 27.50 _diffrn_measured_fraction_theta_full 0.996 _refine_diff_density_max 3.664 _refine_diff_density_min -1.022 _refine_diff_density_rms 0.176