data_sad _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety '2(C33 H43 Cl N3 Sn), 3(C7 H8), 2(Cl3 Sn)' _chemical_formula_sum 'C43.50 H55 Cl4 N3 Sn2' _chemical_formula_weight 999.09 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source 'C' 'C' 0.0015 0.0009 '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' 'N' 'N' 0.0030 0.0019 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'Cl' 'Cl' 0.0998 0.0984 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'Sn' 'Sn' -1.1587 0.9299 '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 10.438(2) _cell_length_b 13.174(2) _cell_length_c 16.908(4) _cell_angle_alpha 92.68(2) _cell_angle_beta 99.08(2) _cell_angle_gamma 103.21(2) _cell_volume 2226.8(8) _cell_formula_units_Z 2 _cell_measurement_temperature 100(2) _cell_measurement_reflns_used 9861 _cell_measurement_theta_min 2.213 _cell_measurement_theta_max 20.535 _exptl_crystal_description needle _exptl_crystal_colour orange _exptl_crystal_size_max 0.1 _exptl_crystal_size_mid 0.05 _exptl_crystal_size_min 0.05 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.490 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1010 _exptl_absorpt_coefficient_mu 0.738 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.5907 _exptl_absorpt_correction_T_max 0.7445 _exptl_absorpt_process_details 'SADABS-2008/2' _exptl_special_details ; ? ; _diffrn_ambient_temperature 100(2) _diffrn_radiation_wavelength 0.56085 _diffrn_radiation_type AgK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator mirror _diffrn_measurement_device_type 'Smart APEX II Ultra' _diffrn_measurement_method 'omega scans' _diffrn_detector_area_resol_mean ? _diffrn_reflns_number 53144 _diffrn_reflns_av_R_equivalents 0.0628 _diffrn_reflns_av_sigmaI/netI 0.0442 _diffrn_reflns_limit_h_min -13 _diffrn_reflns_limit_h_max 13 _diffrn_reflns_limit_k_min -16 _diffrn_reflns_limit_k_max 16 _diffrn_reflns_limit_l_min -21 _diffrn_reflns_limit_l_max 21 _diffrn_reflns_theta_min 0.97 _diffrn_reflns_theta_max 20.60 _reflns_number_total 9044 _reflns_number_gt 7376 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'APEX2 v2011.2' _computing_cell_refinement 'SAINT V7.68A' _computing_data_reduction 'SAINT V7.68A' _computing_structure_solution 'SHELXS-97 (Sheldrick, 2008)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 2008)' _computing_molecular_graphics 'shelXle v0.477' _computing_publication_material ? _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. Comment for Alert C: The alert is caused by a disordered toluene molecule. ; _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^)+(0.0313P)^2^+0.6545P] 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 9044 _refine_ls_number_parameters 517 _refine_ls_number_restraints 88 _refine_ls_R_factor_all 0.0458 _refine_ls_R_factor_gt 0.0306 _refine_ls_wR_factor_ref 0.0686 _refine_ls_wR_factor_gt 0.0640 _refine_ls_goodness_of_fit_ref 1.028 _refine_ls_restrained_S_all 1.024 _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 0.064170(19) 0.407085(13) 0.179487(11) 0.01169(6) Uani 1 1 d . . . Sn2 Sn 0.59636(2) 0.446511(16) 0.262547(12) 0.01878(6) Uani 1 1 d . . . Cl1 Cl 0.28015(7) 0.40103(5) 0.14461(4) 0.01951(15) Uani 1 1 d . . . Cl2 Cl 0.50157(8) 0.32039(6) 0.35480(5) 0.02495(17) Uani 1 1 d . . . Cl3 Cl 0.83356(7) 0.45619(5) 0.32788(4) 0.02128(16) Uani 1 1 d . . . Cl4 Cl 0.57222(8) 0.60227(6) 0.34247(5) 0.02374(16) Uani 1 1 d . . . N1 N 0.1676(2) 0.44785(16) 0.31043(12) 0.0104(5) Uani 1 1 d . . . N2 N 0.0765(2) 0.25202(16) 0.24682(13) 0.0122(5) Uani 1 1 d . . . N3 N 0.1567(2) 0.59286(16) 0.20733(13) 0.0114(5) Uani 1 1 d . . . C1 C 0.2153(3) 0.54925(19) 0.33936(15) 0.0111(5) Uani 1 1 d . . . C2 C 0.2781(3) 0.5765(2) 0.41855(16) 0.0132(6) Uani 1 1 d . . . H2 H 0.3101 0.6480 0.4382 0.016 Uiso 1 1 calc R . . C3 C 0.2936(3) 0.4988(2) 0.46856(16) 0.0154(6) Uani 1 1 d . . . H3 H 0.3369 0.5161 0.5229 0.018 Uiso 1 1 calc R . . C4 C 0.2451(3) 0.3947(2) 0.43831(16) 0.0139(6) Uani 1 1 d . . . H4 H 0.2557 0.3401 0.4716 0.017 Uiso 1 1 calc R . . C5 C 0.1808(3) 0.37160(19) 0.35886(15) 0.0112(5) Uani 1 1 d . . . C6 C 0.1238(3) 0.26237(19) 0.32173(15) 0.0112(5) Uani 1 1 d . . . C7 C 0.1258(3) 0.1737(2) 0.37364(17) 0.0185(6) Uani 1 1 d . . . H7A H 0.0824 0.1074 0.3416 0.028 Uiso 1 1 calc R . . H7B H 0.0779 0.1821 0.4180 0.028 Uiso 1 1 calc R . . H7C H 0.2185 0.1736 0.3954 0.028 Uiso 1 1 calc R . . C8 C 0.2004(3) 0.62839(19) 0.28079(15) 0.0116(5) Uani 1 1 d . . . C9 C 0.2379(3) 0.7418(2) 0.31100(17) 0.0216(7) Uani 1 1 d . . . H9A H 0.2118 0.7836 0.2675 0.032 Uiso 1 1 calc R . . H9B H 0.3347 0.7640 0.3295 0.032 Uiso 1 1 calc R . . H9C H 0.1917 0.7521 0.3558 0.032 Uiso 1 1 calc R . . C10 C 0.0134(3) 0.15156(19) 0.20244(15) 0.0130(6) Uani 1 1 d . . . C11 C 0.0917(3) 0.0929(2) 0.16933(16) 0.0151(6) Uani 1 1 d . . . C12 C 0.0257(3) 0.0008(2) 0.12139(17) 0.0203(6) Uani 1 1 d . . . H12 H 0.0766 -0.0402 0.0983 0.024 Uiso 1 1 calc R . . C13 C -0.1114(3) -0.0318(2) 0.10697(17) 0.0204(7) Uani 1 1 d . . . H13 H -0.1543 -0.0944 0.0740 0.024 Uiso 1 1 calc R . . C14 C -0.1867(3) 0.0269(2) 0.14062(16) 0.0176(6) Uani 1 1 d . . . H14 H -0.2813 0.0036 0.1306 0.021 Uiso 1 1 calc R . . C15 C -0.1264(3) 0.1199(2) 0.18900(16) 0.0153(6) Uani 1 1 d . . . C16 C -0.2138(3) 0.1809(2) 0.22458(17) 0.0181(6) Uani 1 1 d . . . H16 H -0.1541 0.2446 0.2569 0.022 Uiso 1 1 calc R . . C17 C -0.2938(3) 0.1153(3) 0.28118(19) 0.0282(7) Uani 1 1 d . . . H17A H -0.3567 0.0544 0.2502 0.042 Uiso 1 1 calc R . . H17B H -0.3433 0.1580 0.3073 0.042 Uiso 1 1 calc R . . H17C H -0.2324 0.0917 0.3222 0.042 Uiso 1 1 calc R . . C18 C -0.3074(3) 0.2169(2) 0.15899(18) 0.0245(7) Uani 1 1 d . . . H18A H -0.2546 0.2644 0.1268 0.037 Uiso 1 1 calc R . . H18B H -0.3649 0.2534 0.1838 0.037 Uiso 1 1 calc R . . H18C H -0.3628 0.1560 0.1243 0.037 Uiso 1 1 calc R . . C19 C 0.2435(3) 0.1231(2) 0.18398(18) 0.0223(7) Uani 1 1 d . . . H19 H 0.2740 0.1913 0.2178 0.027 Uiso 1 1 calc R . . C20 C 0.2981(3) 0.1371(3) 0.10536(19) 0.0285(7) Uani 1 1 d . . . H20A H 0.2761 0.0695 0.0734 0.043 Uiso 1 1 calc R . . H20B H 0.3953 0.1638 0.1174 0.043 Uiso 1 1 calc R . . H20C H 0.2578 0.1869 0.0750 0.043 Uiso 1 1 calc R . . C21 C 0.2995(4) 0.0409(3) 0.2302(2) 0.0327(8) Uani 1 1 d . . . H21A H 0.2764 -0.0254 0.1964 0.049 Uiso 1 1 calc R . . H21B H 0.2610 0.0305 0.2793 0.049 Uiso 1 1 calc R . . H21C H 0.3969 0.0650 0.2444 0.049 Uiso 1 1 calc R . . C22 C 0.1424(3) 0.65943(19) 0.14292(15) 0.0113(5) Uani 1 1 d . . . C23 C 0.0128(3) 0.66384(19) 0.10859(16) 0.0120(5) Uani 1 1 d . . . C24 C -0.0012(3) 0.7246(2) 0.04376(16) 0.0140(6) Uani 1 1 d . . . H24 H -0.0880 0.7288 0.0193 0.017 Uiso 1 1 calc R . . C25 C 0.1091(3) 0.7791(2) 0.01437(16) 0.0166(6) Uani 1 1 d . . . H25 H 0.0977 0.8206 -0.0294 0.020 Uiso 1 1 calc R . . C26 C 0.2349(3) 0.7725(2) 0.04895(16) 0.0163(6) Uani 1 1 d . . . H26 H 0.3098 0.8104 0.0285 0.020 Uiso 1 1 calc R . . C27 C 0.2562(3) 0.7120(2) 0.11311(16) 0.0139(6) Uani 1 1 d . . . C28 C -0.1098(3) 0.6115(2) 0.14244(16) 0.0129(6) Uani 1 1 d . . . H28 H -0.0813 0.5657 0.1839 0.015 Uiso 1 1 calc R . . C29 C -0.1638(3) 0.6940(2) 0.18467(18) 0.0211(6) Uani 1 1 d . . . H29A H -0.1960 0.7385 0.1451 0.032 Uiso 1 1 calc R . . H29B H -0.0923 0.7372 0.2254 0.032 Uiso 1 1 calc R . . H29C H -0.2376 0.6592 0.2106 0.032 Uiso 1 1 calc R . . C30 C -0.2163(3) 0.5416(2) 0.07735(17) 0.0206(6) Uani 1 1 d . . . H30A H -0.2494 0.5849 0.0371 0.031 Uiso 1 1 calc R . . H30B H -0.2905 0.5043 0.1019 0.031 Uiso 1 1 calc R . . H30C H -0.1771 0.4908 0.0515 0.031 Uiso 1 1 calc R . . C31 C 0.3978(3) 0.7036(2) 0.14597(17) 0.0163(6) Uani 1 1 d . . . H31 H 0.3934 0.6573 0.1912 0.020 Uiso 1 1 calc R . . C32 C 0.4891(3) 0.8110(2) 0.17903(19) 0.0255(7) Uani 1 1 d . . . H32A H 0.4958 0.8574 0.1355 0.038 Uiso 1 1 calc R . . H32B H 0.5782 0.8025 0.2014 0.038 Uiso 1 1 calc R . . H32C H 0.4514 0.8414 0.2213 0.038 Uiso 1 1 calc R . . C33 C 0.4559(3) 0.6533(2) 0.08106(19) 0.0263(7) Uani 1 1 d . . . H33A H 0.3964 0.5852 0.0605 0.039 Uiso 1 1 calc R . . H33B H 0.5441 0.6437 0.1041 0.039 Uiso 1 1 calc R . . H33C H 0.4644 0.6988 0.0370 0.039 Uiso 1 1 calc R . . C34 C 0.0352(3) 0.1616(2) 0.59078(17) 0.0192(6) Uani 1 1 d . . . C35 C -0.0834(3) 0.0991(2) 0.54651(17) 0.0211(7) Uani 1 1 d . . . H35 H -0.1053 0.0260 0.5522 0.025 Uiso 1 1 calc R . . C36 C -0.1693(3) 0.1412(2) 0.49481(17) 0.0204(6) Uani 1 1 d . . . H36 H -0.2497 0.0973 0.4657 0.025 Uiso 1 1 calc R . . C37 C -0.1384(3) 0.2477(2) 0.48522(17) 0.0213(6) Uani 1 1 d . . . H37 H -0.1962 0.2767 0.4486 0.026 Uiso 1 1 calc R . . C38 C -0.0228(3) 0.3111(2) 0.52957(18) 0.0216(7) Uani 1 1 d . . . H38 H -0.0018 0.3843 0.5241 0.026 Uiso 1 1 calc R . . C39 C 0.0629(3) 0.2682(2) 0.58208(17) 0.0205(6) Uani 1 1 d . . . H39 H 0.1417 0.3127 0.6125 0.025 Uiso 1 1 calc R . . C40 C 0.1291(4) 0.1139(2) 0.64620(19) 0.0307(8) Uani 1 1 d . . . H40A H 0.1480 0.0545 0.6170 0.046 Uiso 1 1 calc R . . H40B H 0.0876 0.0898 0.6922 0.046 Uiso 1 1 calc R . . H40C H 0.2127 0.1666 0.6653 0.046 Uiso 1 1 calc R . . C41 C 0.4228(7) 0.1706(5) 0.5438(4) 0.0256(13) Uani 0.50 1 d PDU A -1 H41A H 0.3251 0.1561 0.5329 0.038 Uiso 0.50 1 calc PR A -1 H41B H 0.4598 0.2288 0.5137 0.038 Uiso 0.50 1 calc PR A -1 H41C H 0.4551 0.1893 0.6014 0.038 Uiso 0.50 1 calc PR A -1 C42 C 0.4668(13) 0.0746(7) 0.5181(6) 0.0195(15) Uani 0.50 1 d PDU A -1 C43 C 0.5069(12) 0.0089(7) 0.5747(6) 0.0203(16) Uani 0.50 1 d PDU A -1 H43 H 0.5096 0.0262 0.6302 0.024 Uiso 0.50 1 calc PR A -1 C44 C 0.5425(13) -0.0804(7) 0.5507(6) 0.0217(16) Uani 0.50 1 d PDU A -1 H44 H 0.5686 -0.1246 0.5898 0.026 Uiso 0.50 1 calc PR A -1 C45 C 0.5409(13) -0.1067(7) 0.4704(6) 0.0215(16) Uani 0.50 1 d PDU A -1 H45 H 0.5656 -0.1684 0.4540 0.026 Uiso 0.50 1 calc PR A -1 C46 C 0.5023(14) -0.0412(7) 0.4144(6) 0.0211(16) Uani 0.50 1 d PDU A -1 H46 H 0.5007 -0.0582 0.3590 0.025 Uiso 0.50 1 calc PR A -1 C47 C 0.4664(12) 0.0480(7) 0.4378(6) 0.0197(16) Uani 0.50 1 d PDU A -1 H47 H 0.4409 0.0921 0.3984 0.024 Uiso 0.50 1 calc PR A -1 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 0.01105(11) 0.01020(9) 0.01118(10) -0.00015(7) -0.00334(7) 0.00096(7) Sn2 0.01319(12) 0.02579(11) 0.01532(11) 0.00202(8) 0.00096(8) 0.00153(9) Cl1 0.0181(4) 0.0215(3) 0.0201(4) 0.0021(3) 0.0050(3) 0.0059(3) Cl2 0.0203(4) 0.0230(4) 0.0289(4) 0.0028(3) 0.0063(3) -0.0019(3) Cl3 0.0134(4) 0.0210(3) 0.0275(4) 0.0007(3) 0.0001(3) 0.0029(3) Cl4 0.0167(4) 0.0272(4) 0.0291(4) 0.0060(3) 0.0046(3) 0.0076(3) N1 0.0074(12) 0.0135(11) 0.0104(11) 0.0012(9) 0.0010(9) 0.0028(9) N2 0.0101(12) 0.0109(11) 0.0142(12) -0.0006(9) 0.0000(9) 0.0016(9) N3 0.0072(12) 0.0129(11) 0.0129(11) 0.0032(9) -0.0001(9) 0.0008(9) C1 0.0057(14) 0.0127(12) 0.0143(13) -0.0011(10) 0.0028(10) 0.0006(10) C2 0.0089(14) 0.0151(13) 0.0141(13) -0.0015(11) 0.0017(11) 0.0009(11) C3 0.0127(15) 0.0214(14) 0.0112(13) -0.0016(11) 0.0006(11) 0.0040(12) C4 0.0118(15) 0.0171(13) 0.0131(13) 0.0041(11) 0.0020(11) 0.0038(11) C5 0.0059(14) 0.0132(13) 0.0150(13) 0.0011(10) 0.0024(11) 0.0027(10) C6 0.0061(14) 0.0132(13) 0.0140(13) 0.0003(10) 0.0017(11) 0.0015(11) C7 0.0235(17) 0.0137(13) 0.0169(14) 0.0011(11) 0.0001(12) 0.0039(12) C8 0.0072(14) 0.0121(13) 0.0142(14) -0.0011(10) 0.0019(11) 0.0004(11) C9 0.0292(19) 0.0134(14) 0.0168(15) -0.0016(11) -0.0011(13) -0.0019(12) C10 0.0160(15) 0.0102(12) 0.0103(13) 0.0005(10) -0.0012(11) 0.0003(11) C11 0.0158(16) 0.0123(13) 0.0154(14) -0.0002(11) -0.0047(11) 0.0051(11) C12 0.0251(18) 0.0150(14) 0.0196(15) -0.0032(11) -0.0025(13) 0.0073(13) C13 0.0263(18) 0.0110(13) 0.0185(15) -0.0027(11) -0.0035(13) -0.0003(12) C14 0.0168(16) 0.0146(13) 0.0165(14) 0.0021(11) -0.0010(12) -0.0036(12) C15 0.0192(16) 0.0116(13) 0.0121(13) 0.0017(10) -0.0006(11) -0.0005(11) C16 0.0117(15) 0.0211(14) 0.0189(15) -0.0024(12) 0.0027(12) -0.0007(12) C17 0.0256(19) 0.0325(17) 0.0252(17) 0.0002(14) 0.0125(14) -0.0007(14) C18 0.0200(18) 0.0296(17) 0.0253(17) -0.0026(13) 0.0024(13) 0.0110(14) C19 0.0164(17) 0.0236(15) 0.0247(16) -0.0084(13) -0.0061(13) 0.0093(13) C20 0.0190(18) 0.0323(17) 0.0316(18) -0.0077(14) -0.0002(14) 0.0063(14) C21 0.029(2) 0.0391(19) 0.0316(18) -0.0034(15) -0.0097(15) 0.0225(16) C22 0.0114(14) 0.0099(12) 0.0118(13) 0.0012(10) 0.0014(11) 0.0016(11) C23 0.0120(15) 0.0091(12) 0.0146(13) -0.0013(10) 0.0023(11) 0.0027(11) C24 0.0133(15) 0.0149(13) 0.0142(13) 0.0000(11) 0.0010(11) 0.0054(11) C25 0.0225(17) 0.0146(13) 0.0129(14) 0.0044(11) 0.0032(12) 0.0040(12) C26 0.0157(16) 0.0146(13) 0.0165(14) 0.0014(11) 0.0043(12) -0.0017(11) C27 0.0114(15) 0.0126(13) 0.0159(14) -0.0020(11) 0.0020(11) -0.0001(11) C28 0.0094(14) 0.0145(13) 0.0148(14) 0.0023(11) 0.0020(11) 0.0028(11) C29 0.0172(17) 0.0217(15) 0.0259(16) 0.0008(12) 0.0082(13) 0.0049(13) C30 0.0139(16) 0.0247(15) 0.0195(15) 0.0013(12) 0.0015(12) -0.0018(12) C31 0.0092(15) 0.0181(14) 0.0197(15) 0.0035(11) 0.0001(11) 0.0006(11) C32 0.0160(17) 0.0243(16) 0.0298(17) -0.0031(13) -0.0020(13) -0.0036(13) C33 0.0139(17) 0.0312(17) 0.0328(18) 0.0005(14) 0.0049(14) 0.0036(14) C34 0.0202(17) 0.0210(15) 0.0167(15) -0.0023(12) 0.0027(12) 0.0066(13) C35 0.0267(18) 0.0150(14) 0.0196(15) 0.0010(12) 0.0059(13) -0.0006(13) C36 0.0154(16) 0.0238(15) 0.0177(15) -0.0040(12) 0.0032(12) -0.0032(12) C37 0.0218(17) 0.0276(16) 0.0174(15) 0.0049(12) 0.0061(13) 0.0091(13) C38 0.0247(18) 0.0139(14) 0.0275(17) 0.0038(12) 0.0106(14) 0.0025(13) C39 0.0144(16) 0.0202(15) 0.0232(16) -0.0068(12) 0.0037(12) -0.0020(12) C40 0.039(2) 0.0292(17) 0.0249(17) -0.0051(14) -0.0042(15) 0.0172(16) C41 0.026(4) 0.022(3) 0.026(3) -0.003(3) 0.000(3) 0.004(3) C42 0.015(3) 0.014(4) 0.023(3) -0.003(3) 0.001(2) -0.005(3) C43 0.018(3) 0.016(5) 0.020(3) 0.000(3) -0.002(3) -0.006(4) C44 0.019(3) 0.013(4) 0.025(3) 0.002(3) -0.003(3) -0.007(3) C45 0.019(3) 0.012(4) 0.026(3) -0.003(3) -0.003(3) -0.008(4) C46 0.020(3) 0.013(4) 0.022(3) -0.005(3) -0.002(3) -0.008(3) C47 0.020(3) 0.013(5) 0.019(3) -0.005(3) -0.003(3) -0.005(4) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Sn1 N1 2.286(2) . ? Sn1 N2 2.404(2) . ? Sn1 N3 2.411(2) . ? Sn1 Cl1 2.4359(9) . ? Sn2 Cl2 2.4801(9) . ? Sn2 Cl4 2.4870(9) . ? Sn2 Cl3 2.5190(9) . ? N1 C5 1.343(3) . ? N1 C1 1.353(3) . ? N2 C6 1.274(3) . ? N2 C10 1.449(3) . ? N3 C8 1.280(3) . ? N3 C22 1.440(3) . ? C1 C2 1.386(4) . ? C1 C8 1.488(4) . ? C2 C3 1.379(4) . ? C3 C4 1.390(4) . ? C4 C5 1.389(4) . ? C5 C6 1.492(4) . ? C6 C7 1.495(4) . ? C8 C9 1.498(4) . ? C10 C15 1.401(4) . ? C10 C11 1.404(4) . ? C11 C12 1.398(4) . ? C11 C19 1.519(4) . ? C12 C13 1.374(4) . ? C13 C14 1.385(4) . ? C14 C15 1.398(4) . ? C15 C16 1.518(4) . ? C16 C18 1.526(4) . ? C16 C17 1.536(4) . ? C19 C20 1.530(4) . ? C19 C21 1.533(4) . ? C22 C23 1.401(4) . ? C22 C27 1.410(4) . ? C23 C24 1.396(4) . ? C23 C28 1.518(4) . ? C24 C25 1.386(4) . ? C25 C26 1.374(4) . ? C26 C27 1.396(4) . ? C27 C31 1.526(4) . ? C28 C29 1.531(4) . ? C28 C30 1.532(4) . ? C31 C33 1.528(4) . ? C31 C32 1.537(4) . ? C34 C39 1.388(4) . ? C34 C35 1.398(4) . ? C34 C40 1.510(4) . ? C35 C36 1.378(4) . ? C36 C37 1.390(4) . ? C37 C38 1.383(4) . ? C38 C39 1.391(4) . ? C41 C42 1.508(9) . ? C42 C47 1.386(8) . ? C42 C43 1.398(8) . ? C43 C44 1.375(8) . ? C44 C45 1.381(8) . ? C45 C46 1.385(8) . ? C46 C47 1.371(8) . ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag N1 Sn1 N2 68.71(8) . . ? N1 Sn1 N3 68.79(7) . . ? N2 Sn1 N3 136.87(7) . . ? N1 Sn1 Cl1 88.31(6) . . ? N2 Sn1 Cl1 86.18(6) . . ? N3 Sn1 Cl1 85.59(6) . . ? Cl2 Sn2 Cl4 94.24(3) . . ? Cl2 Sn2 Cl3 93.03(3) . . ? Cl4 Sn2 Cl3 95.69(3) . . ? C5 N1 C1 119.8(2) . . ? C5 N1 Sn1 120.31(17) . . ? C1 N1 Sn1 119.86(16) . . ? C6 N2 C10 123.3(2) . . ? C6 N2 Sn1 118.33(17) . . ? C10 N2 Sn1 117.87(16) . . ? C8 N3 C22 123.0(2) . . ? C8 N3 Sn1 117.74(17) . . ? C22 N3 Sn1 118.59(16) . . ? N1 C1 C2 121.2(2) . . ? N1 C1 C8 116.2(2) . . ? C2 C1 C8 122.6(2) . . ? C3 C2 C1 119.4(2) . . ? C2 C3 C4 119.0(3) . . ? C5 C4 C3 119.3(2) . . ? N1 C5 C4 121.2(2) . . ? N1 C5 C6 115.9(2) . . ? C4 C5 C6 122.9(2) . . ? N2 C6 C5 116.5(2) . . ? N2 C6 C7 124.7(2) . . ? C5 C6 C7 118.8(2) . . ? N3 C8 C1 116.2(2) . . ? N3 C8 C9 125.1(2) . . ? C1 C8 C9 118.7(2) . . ? C15 C10 C11 122.0(2) . . ? C15 C10 N2 118.0(2) . . ? C11 C10 N2 119.8(2) . . ? C12 C11 C10 117.8(3) . . ? C12 C11 C19 118.5(2) . . ? C10 C11 C19 123.6(2) . . ? C13 C12 C11 121.4(3) . . ? C12 C13 C14 119.9(3) . . ? C13 C14 C15 121.4(3) . . ? C14 C15 C10 117.6(3) . . ? C14 C15 C16 119.2(3) . . ? C10 C15 C16 123.2(2) . . ? C15 C16 C18 111.4(2) . . ? C15 C16 C17 110.6(2) . . ? C18 C16 C17 110.5(2) . . ? C11 C19 C20 111.8(2) . . ? C11 C19 C21 110.3(3) . . ? C20 C19 C21 110.2(3) . . ? C23 C22 C27 122.3(2) . . ? C23 C22 N3 117.7(2) . . ? C27 C22 N3 119.9(2) . . ? C24 C23 C22 117.6(2) . . ? C24 C23 C28 119.6(2) . . ? C22 C23 C28 122.7(2) . . ? C25 C24 C23 121.4(3) . . ? C26 C25 C24 119.6(3) . . ? C25 C26 C27 122.1(3) . . ? C26 C27 C22 117.0(3) . . ? C26 C27 C31 119.5(2) . . ? C22 C27 C31 123.5(2) . . ? C23 C28 C29 110.1(2) . . ? C23 C28 C30 111.4(2) . . ? C29 C28 C30 112.3(2) . . ? C27 C31 C33 110.4(2) . . ? C27 C31 C32 111.5(2) . . ? C33 C31 C32 110.5(2) . . ? C39 C34 C35 117.8(3) . . ? C39 C34 C40 121.5(3) . . ? C35 C34 C40 120.7(3) . . ? C36 C35 C34 121.4(3) . . ? C35 C36 C37 120.1(3) . . ? C38 C37 C36 119.3(3) . . ? C37 C38 C39 120.2(3) . . ? C34 C39 C38 121.1(3) . . ? C47 C42 C43 118.1(6) . . ? C47 C42 C41 121.0(7) . . ? C43 C42 C41 120.9(7) . . ? C44 C43 C42 120.6(6) . . ? C43 C44 C45 120.8(7) . . ? C44 C45 C46 118.6(6) . . ? C47 C46 C45 121.0(7) . . ? C46 C47 C42 120.9(7) . . ? 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 N2 Sn1 N1 C5 -1.87(18) . . . . ? N3 Sn1 N1 C5 -174.3(2) . . . . ? Cl1 Sn1 N1 C5 -88.42(19) . . . . ? N2 Sn1 N1 C1 178.3(2) . . . . ? N3 Sn1 N1 C1 5.86(18) . . . . ? Cl1 Sn1 N1 C1 91.78(18) . . . . ? N1 Sn1 N2 C6 4.53(19) . . . . ? N3 Sn1 N2 C6 14.8(3) . . . . ? Cl1 Sn1 N2 C6 94.2(2) . . . . ? N1 Sn1 N2 C10 176.5(2) . . . . ? N3 Sn1 N2 C10 -173.24(16) . . . . ? Cl1 Sn1 N2 C10 -93.85(18) . . . . ? N1 Sn1 N3 C8 -9.84(19) . . . . ? N2 Sn1 N3 C8 -20.1(2) . . . . ? Cl1 Sn1 N3 C8 -99.74(19) . . . . ? N1 Sn1 N3 C22 179.0(2) . . . . ? N2 Sn1 N3 C22 168.73(16) . . . . ? Cl1 Sn1 N3 C22 89.11(18) . . . . ? C5 N1 C1 C2 0.0(4) . . . . ? Sn1 N1 C1 C2 179.79(19) . . . . ? C5 N1 C1 C8 178.0(2) . . . . ? Sn1 N1 C1 C8 -2.2(3) . . . . ? N1 C1 C2 C3 0.8(4) . . . . ? C8 C1 C2 C3 -177.1(2) . . . . ? C1 C2 C3 C4 -0.4(4) . . . . ? C2 C3 C4 C5 -0.7(4) . . . . ? C1 N1 C5 C4 -1.1(4) . . . . ? Sn1 N1 C5 C4 179.07(19) . . . . ? C1 N1 C5 C6 179.4(2) . . . . ? Sn1 N1 C5 C6 -0.4(3) . . . . ? C3 C4 C5 N1 1.5(4) . . . . ? C3 C4 C5 C6 -179.0(2) . . . . ? C10 N2 C6 C5 -177.8(2) . . . . ? Sn1 N2 C6 C5 -6.3(3) . . . . ? C10 N2 C6 C7 2.3(4) . . . . ? Sn1 N2 C6 C7 173.8(2) . . . . ? N1 C5 C6 N2 4.6(4) . . . . ? C4 C5 C6 N2 -174.9(3) . . . . ? N1 C5 C6 C7 -175.5(2) . . . . ? C4 C5 C6 C7 5.0(4) . . . . ? C22 N3 C8 C1 -177.1(2) . . . . ? Sn1 N3 C8 C1 12.2(3) . . . . ? C22 N3 C8 C9 2.4(4) . . . . ? Sn1 N3 C8 C9 -168.3(2) . . . . ? N1 C1 C8 N3 -6.9(3) . . . . ? C2 C1 C8 N3 171.1(3) . . . . ? N1 C1 C8 C9 173.6(2) . . . . ? C2 C1 C8 C9 -8.5(4) . . . . ? C6 N2 C10 C15 97.7(3) . . . . ? Sn1 N2 C10 C15 -73.8(3) . . . . ? C6 N2 C10 C11 -87.0(3) . . . . ? Sn1 N2 C10 C11 101.5(2) . . . . ? C15 C10 C11 C12 0.4(4) . . . . ? N2 C10 C11 C12 -174.8(2) . . . . ? C15 C10 C11 C19 -178.5(2) . . . . ? N2 C10 C11 C19 6.4(4) . . . . ? C10 C11 C12 C13 0.0(4) . . . . ? C19 C11 C12 C13 178.9(3) . . . . ? C11 C12 C13 C14 -0.3(4) . . . . ? C12 C13 C14 C15 0.4(4) . . . . ? C13 C14 C15 C10 -0.1(4) . . . . ? C13 C14 C15 C16 -179.8(2) . . . . ? C11 C10 C15 C14 -0.3(4) . . . . ? N2 C10 C15 C14 174.9(2) . . . . ? C11 C10 C15 C16 179.4(2) . . . . ? N2 C10 C15 C16 -5.4(4) . . . . ? C14 C15 C16 C18 -61.2(3) . . . . ? C10 C15 C16 C18 119.1(3) . . . . ? C14 C15 C16 C17 62.1(3) . . . . ? C10 C15 C16 C17 -117.5(3) . . . . ? C12 C11 C19 C20 59.5(3) . . . . ? C10 C11 C19 C20 -121.7(3) . . . . ? C12 C11 C19 C21 -63.5(3) . . . . ? C10 C11 C19 C21 115.4(3) . . . . ? C8 N3 C22 C23 -107.6(3) . . . . ? Sn1 N3 C22 C23 63.0(3) . . . . ? C8 N3 C22 C27 76.5(3) . . . . ? Sn1 N3 C22 C27 -112.9(2) . . . . ? C27 C22 C23 C24 -1.3(4) . . . . ? N3 C22 C23 C24 -177.1(2) . . . . ? C27 C22 C23 C28 -177.2(2) . . . . ? N3 C22 C23 C28 6.9(4) . . . . ? C22 C23 C24 C25 -0.2(4) . . . . ? C28 C23 C24 C25 175.9(2) . . . . ? C23 C24 C25 C26 0.7(4) . . . . ? C24 C25 C26 C27 0.3(4) . . . . ? C25 C26 C27 C22 -1.7(4) . . . . ? C25 C26 C27 C31 176.9(2) . . . . ? C23 C22 C27 C26 2.2(4) . . . . ? N3 C22 C27 C26 178.0(2) . . . . ? C23 C22 C27 C31 -176.3(2) . . . . ? N3 C22 C27 C31 -0.6(4) . . . . ? C24 C23 C28 C29 -69.2(3) . . . . ? C22 C23 C28 C29 106.6(3) . . . . ? C24 C23 C28 C30 56.1(3) . . . . ? C22 C23 C28 C30 -128.1(3) . . . . ? C26 C27 C31 C33 -61.8(3) . . . . ? C22 C27 C31 C33 116.7(3) . . . . ? C26 C27 C31 C32 61.5(3) . . . . ? C22 C27 C31 C32 -120.0(3) . . . . ? C39 C34 C35 C36 1.1(4) . . . . ? C40 C34 C35 C36 -179.1(3) . . . . ? C34 C35 C36 C37 0.5(4) . . . . ? C35 C36 C37 C38 -1.7(4) . . . . ? C36 C37 C38 C39 1.2(4) . . . . ? C35 C34 C39 C38 -1.6(4) . . . . ? C40 C34 C39 C38 178.6(3) . . . . ? C37 C38 C39 C34 0.5(4) . . . . ? C47 C42 C43 C44 -1.2(12) . . . . ? C41 C42 C43 C44 177.8(8) . . . . ? C42 C43 C44 C45 0.7(12) . . . . ? C43 C44 C45 C46 -0.1(12) . . . . ? C44 C45 C46 C47 0.0(12) . . . . ? C45 C46 C47 C42 -0.5(12) . . . . ? C43 C42 C47 C46 1.1(12) . . . . ? C41 C42 C47 C46 -177.9(8) . . . . ? _diffrn_measured_fraction_theta_max 0.981 _diffrn_reflns_theta_full 20.60 _diffrn_measured_fraction_theta_full 0.981 _refine_diff_density_max 0.941 _refine_diff_density_min -1.124 _refine_diff_density_rms 0.092