data_r1190 _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C48 H59 Al N2 S2 Sn incl. toluene' _chemical_formula_weight 873.76 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source 'C' 'C' 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'H' 'H' 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'N' 'N' 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'Al' 'Al' 0.0645 0.0514 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'S' 'S' 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'Sn' 'Sn' -0.6537 1.4246 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M P2(1)/c 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 9.5426(3) _cell_length_b 23.3976(10) _cell_length_c 20.4094(6) _cell_angle_alpha 90.00 _cell_angle_beta 95.740(2) _cell_angle_gamma 90.00 _cell_volume 4534.0(3) _cell_formula_units_Z 4 _cell_measurement_temperature 133(2) _cell_measurement_reflns_used ? _cell_measurement_theta_min ? _cell_measurement_theta_max ? _exptl_crystal_description ? _exptl_crystal_colour ? _exptl_crystal_size_max 0.30 _exptl_crystal_size_mid 0.20 _exptl_crystal_size_min 0.20 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.280 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1824 _exptl_absorpt_coefficient_mu 0.709 _exptl_absorpt_correction_type ? _exptl_absorpt_correction_T_min 0.8156 _exptl_absorpt_correction_T_max 0.8713 _exptl_absorpt_process_details ? _exptl_special_details ; ? ; _diffrn_ambient_temperature 133(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 IPDS2 _diffrn_measurement_method ? _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 64304 _diffrn_reflns_av_R_equivalents 0.0546 _diffrn_reflns_av_sigmaI/netI 0.0310 _diffrn_reflns_limit_h_min -11 _diffrn_reflns_limit_h_max 9 _diffrn_reflns_limit_k_min -27 _diffrn_reflns_limit_k_max 27 _diffrn_reflns_limit_l_min -24 _diffrn_reflns_limit_l_max 24 _diffrn_reflns_theta_min 1.74 _diffrn_reflns_theta_max 24.84 _reflns_number_total 7812 _reflns_number_gt 6205 _reflns_threshold_expression >2sigma(I) _computing_data_collection ? _computing_cell_refinement ? _computing_data_reduction ? _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics ? _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. ; _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^)+(0.0530P)^2^+0.0000P] 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 mixed _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 7812 _refine_ls_number_parameters 486 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0443 _refine_ls_R_factor_gt 0.0312 _refine_ls_wR_factor_ref 0.0795 _refine_ls_wR_factor_gt 0.0760 _refine_ls_goodness_of_fit_ref 0.988 _refine_ls_restrained_S_all 0.988 _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 0.132319(19) 0.478572(8) 0.635341(8) 0.02361(7) Uani 1 1 d . . . Al1 Al 0.39522(8) 0.41756(3) 0.69377(4) 0.02175(17) Uani 1 1 d . . . S1 S 0.34573(7) 0.45001(3) 0.59117(3) 0.02553(15) Uani 1 1 d . . . S2 S 0.19838(7) 0.43512(3) 0.74055(3) 0.02725(16) Uani 1 1 d . . . N1 N 0.5563(2) 0.44924(10) 0.74099(10) 0.0244(5) Uani 1 1 d . . . N2 N 0.4532(2) 0.34033(9) 0.69458(10) 0.0234(5) Uani 1 1 d . . . C1 C 0.6811(3) 0.42300(13) 0.74340(13) 0.0291(6) Uani 1 1 d . . . C2 C 0.6963(3) 0.36671(13) 0.72161(13) 0.0308(6) Uani 1 1 d . . . H2A H 0.7902 0.3541 0.7192 0.037 Uiso 1 1 calc R . . C3 C 0.5909(3) 0.32701(12) 0.70305(12) 0.0267(6) Uani 1 1 d . . . C4 C 0.8128(3) 0.45348(16) 0.77067(17) 0.0434(8) Uani 1 1 d . . . H4A H 0.7929 0.4764 0.8088 0.065 Uiso 1 1 calc R . . H4B H 0.8452 0.4785 0.7368 0.065 Uiso 1 1 calc R . . H4C H 0.8862 0.4254 0.7842 0.065 Uiso 1 1 calc R . . C5 C 0.6391(4) 0.26634(13) 0.69330(16) 0.0406(8) Uani 1 1 d . . . H5A H 0.5623 0.2399 0.7001 0.061 Uiso 1 1 calc R . . H5B H 0.7204 0.2579 0.7250 0.061 Uiso 1 1 calc R . . H5C H 0.6658 0.2619 0.6484 0.061 Uiso 1 1 calc R . . C11 C 0.5461(3) 0.50368(12) 0.77503(14) 0.0281(6) Uani 1 1 d . . . C12 C 0.5708(3) 0.55532(13) 0.74317(14) 0.0308(6) Uani 1 1 d . . . C13 C 0.5599(4) 0.60604(14) 0.77880(16) 0.0392(7) Uani 1 1 d . . . H13A H 0.5761 0.6416 0.7584 0.047 Uiso 1 1 calc R . . C14 C 0.5261(4) 0.60539(15) 0.84285(17) 0.0484(9) Uani 1 1 d . . . H14A H 0.5206 0.6403 0.8663 0.058 Uiso 1 1 calc R . . C15 C 0.5002(4) 0.55432(15) 0.87297(16) 0.0439(8) Uani 1 1 d . . . H15A H 0.4759 0.5544 0.9170 0.053 Uiso 1 1 calc R . . C16 C 0.5090(3) 0.50236(14) 0.83993(14) 0.0339(7) Uani 1 1 d . . . C121 C 0.6130(3) 0.55928(13) 0.67346(15) 0.0341(7) Uani 1 1 d . . . H12A H 0.6216 0.5196 0.6562 0.041 Uiso 1 1 calc R . . C122 C 0.7552(4) 0.58900(16) 0.67197(18) 0.0465(8) Uani 1 1 d . . . H12B H 0.8272 0.5680 0.6999 0.070 Uiso 1 1 calc R . . H12C H 0.7488 0.6282 0.6884 0.070 Uiso 1 1 calc R . . H12D H 0.7807 0.5898 0.6267 0.070 Uiso 1 1 calc R . . C123 C 0.5027(4) 0.59096(14) 0.62771(16) 0.0424(8) Uani 1 1 d . . . H12E H 0.4126 0.5706 0.6261 0.064 Uiso 1 1 calc R . . H12F H 0.5335 0.5928 0.5834 0.064 Uiso 1 1 calc R . . H12G H 0.4912 0.6298 0.6443 0.064 Uiso 1 1 calc R . . C161 C 0.4836(4) 0.44674(14) 0.87544(14) 0.0402(8) Uani 1 1 d . . . H16A H 0.4639 0.4166 0.8411 0.048 Uiso 1 1 calc R . . C162 C 0.6149(5) 0.42809(19) 0.9196(2) 0.0631(11) Uani 1 1 d . . . H16B H 0.6948 0.4250 0.8932 0.095 Uiso 1 1 calc R . . H16C H 0.5975 0.3909 0.9394 0.095 Uiso 1 1 calc R . . H16D H 0.6362 0.4565 0.9545 0.095 Uiso 1 1 calc R . . C163 C 0.3563(4) 0.44923(18) 0.91559(17) 0.0543(10) Uani 1 1 d . . . H16E H 0.2735 0.4624 0.8874 0.081 Uiso 1 1 calc R . . H16F H 0.3759 0.4758 0.9525 0.081 Uiso 1 1 calc R . . H16G H 0.3380 0.4111 0.9326 0.081 Uiso 1 1 calc R . . C21 C 0.3476(3) 0.29571(11) 0.68387(13) 0.0261(6) Uani 1 1 d . . . C22 C 0.2816(3) 0.27669(12) 0.73882(13) 0.0307(7) Uani 1 1 d . . . C23 C 0.1785(4) 0.23494(13) 0.72879(15) 0.0385(7) Uani 1 1 d . . . H23A H 0.1335 0.2214 0.7653 0.046 Uiso 1 1 calc R . . C24 C 0.1398(4) 0.21249(14) 0.66692(17) 0.0417(8) Uani 1 1 d . . . H24A H 0.0696 0.1836 0.6611 0.050 Uiso 1 1 calc R . . C25 C 0.2038(4) 0.23228(13) 0.61382(15) 0.0368(7) Uani 1 1 d . . . H25A H 0.1763 0.2169 0.5714 0.044 Uiso 1 1 calc R . . C26 C 0.3078(3) 0.27432(12) 0.62044(13) 0.0280(6) Uani 1 1 d . . . C221 C 0.3247(4) 0.30019(13) 0.80753(14) 0.0378(8) Uani 1 1 d . . . H22A H 0.3556 0.3406 0.8021 0.045 Uiso 1 1 calc R . . C222 C 0.2031(5) 0.30151(17) 0.85098(17) 0.0563(10) Uani 1 1 d . . . H22B H 0.1230 0.3220 0.8280 0.084 Uiso 1 1 calc R . . H22C H 0.2335 0.3211 0.8924 0.084 Uiso 1 1 calc R . . H22D H 0.1748 0.2623 0.8603 0.084 Uiso 1 1 calc R . . C223 C 0.4502(5) 0.26771(18) 0.84200(16) 0.0599(11) Uani 1 1 d . . . H22E H 0.5282 0.2682 0.8142 0.090 Uiso 1 1 calc R . . H22F H 0.4227 0.2281 0.8495 0.090 Uiso 1 1 calc R . . H22G H 0.4800 0.2860 0.8843 0.090 Uiso 1 1 calc R . . C261 C 0.3733(3) 0.29390(12) 0.55922(13) 0.0308(7) Uani 1 1 d . . . H26A H 0.4397 0.3260 0.5721 0.037 Uiso 1 1 calc R . . C262 C 0.4573(4) 0.24544(15) 0.53069(15) 0.0446(8) Uani 1 1 d . . . H26B H 0.5288 0.2313 0.5647 0.067 Uiso 1 1 calc R . . H26C H 0.5035 0.2599 0.4932 0.067 Uiso 1 1 calc R . . H26D H 0.3933 0.2142 0.5160 0.067 Uiso 1 1 calc R . . C263 C 0.2620(4) 0.31580(14) 0.50596(14) 0.0412(8) Uani 1 1 d . . . H26E H 0.2099 0.3474 0.5236 0.062 Uiso 1 1 calc R . . H26F H 0.1966 0.2848 0.4921 0.062 Uiso 1 1 calc R . . H26G H 0.3081 0.3292 0.4680 0.062 Uiso 1 1 calc R . . C31 C -0.0505(3) 0.43638(12) 0.58985(12) 0.0265(6) Uani 1 1 d . . . C32 C -0.0524(3) 0.37666(13) 0.59144(14) 0.0330(7) Uani 1 1 d . . . H32A H 0.0267 0.3563 0.6115 0.040 Uiso 1 1 calc R . . C33 C -0.1697(4) 0.34724(14) 0.56375(15) 0.0423(8) Uani 1 1 d . . . H33A H -0.1705 0.3066 0.5644 0.051 Uiso 1 1 calc R . . C34 C -0.2861(4) 0.37684(16) 0.53516(15) 0.0431(8) Uani 1 1 d . . . H34A H -0.3663 0.3565 0.5162 0.052 Uiso 1 1 calc R . . C35 C -0.2852(3) 0.43577(15) 0.53418(14) 0.0390(8) Uani 1 1 d . . . H35A H -0.3653 0.4561 0.5151 0.047 Uiso 1 1 calc R . . C36 C -0.1670(3) 0.46538(13) 0.56112(14) 0.0313(7) Uani 1 1 d . . . H36A H -0.1663 0.5060 0.5598 0.038 Uiso 1 1 calc R . . C41 C 0.1183(3) 0.56893(12) 0.64883(14) 0.0275(6) Uani 1 1 d . . . C42 C 0.0795(3) 0.60683(12) 0.59718(14) 0.0297(6) Uani 1 1 d . . . H42A H 0.0532 0.5924 0.5542 0.036 Uiso 1 1 calc R . . C43 C 0.0792(3) 0.66504(13) 0.60824(15) 0.0358(7) Uani 1 1 d . . . H43A H 0.0520 0.6905 0.5729 0.043 Uiso 1 1 calc R . . C44 C 0.1185(4) 0.68650(13) 0.67077(16) 0.0404(8) Uani 1 1 d . . . H44A H 0.1186 0.7266 0.6783 0.048 Uiso 1 1 calc R . . C45 C 0.1573(4) 0.64939(14) 0.72201(16) 0.0413(8) Uani 1 1 d . . . H45A H 0.1833 0.6640 0.7649 0.050 Uiso 1 1 calc R . . C46 C 0.1585(3) 0.59104(13) 0.71116(14) 0.0341(7) Uani 1 1 d . . . H46A H 0.1869 0.5659 0.7465 0.041 Uiso 1 1 calc R . . C53 C -0.0690(4) 0.33328(16) 0.96785(17) 0.0897(16) Uani 1 1 d G . . H53A H -0.0511 0.3124 0.9290 0.108 Uiso 1 1 d G . . C55 C -0.1794(4) 0.31719(14) 1.0034(2) 0.122(3) Uani 1 1 d G . . H55A H -0.2378 0.2852 0.9891 0.146 Uiso 1 1 d G . . C56 C -0.2053(3) 0.34736(17) 1.05960(18) 0.112(3) Uani 1 1 d G . . H56A H -0.2816 0.3362 1.0842 0.134 Uiso 1 1 d G . . C54 C -0.1208(4) 0.39362(16) 1.08027(14) 0.147(4) Uani 1 1 d G . . H54A H -0.1387 0.4145 1.1191 0.176 Uiso 1 1 d G . . C52 C -0.0103(3) 0.40971(13) 1.04472(18) 0.116(3) Uani 1 1 d G . . C51 C 0.0156(3) 0.37955(16) 0.98851(19) 0.119(3) Uani 1 1 d G . . H51A H 0.0919 0.3907 0.9640 0.143 Uiso 1 1 d G . . C50 C 0.0731(5) 0.45200(17) 1.0731(3) 0.149(3) Uani 1 1 d G . . H50A H 0.1465 0.4606 1.0457 0.223 Uiso 1 1 d G . . H50B H 0.0174 0.4856 1.0781 0.223 Uiso 1 1 d G . . H50C H 0.1143 0.4396 1.1156 0.223 Uiso 1 1 d G . . Q1 C -0.0737(3) 0.36053(12) 1.01611(14) 0.013(4) Uiso 0.212(12) 1 d PG . . Q2 C -0.0312(6) 0.44273(19) 1.1160(2) 0.061(5) Uiso 0.358(16) 1 d PG . . 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 0.02083(10) 0.02501(10) 0.02461(10) -0.00269(8) 0.00048(7) -0.00042(8) Al1 0.0202(4) 0.0230(4) 0.0221(4) -0.0020(3) 0.0020(3) -0.0008(3) S1 0.0253(4) 0.0282(4) 0.0236(3) 0.0008(3) 0.0052(3) 0.0008(3) S2 0.0226(4) 0.0355(4) 0.0243(3) 0.0011(3) 0.0053(3) 0.0011(3) N1 0.0230(12) 0.0246(12) 0.0258(11) -0.0075(9) 0.0032(9) -0.0005(10) N2 0.0282(13) 0.0248(11) 0.0170(10) -0.0017(9) 0.0010(9) -0.0008(10) C1 0.0232(15) 0.0398(17) 0.0244(14) -0.0068(12) 0.0031(11) -0.0001(13) C2 0.0230(15) 0.0394(17) 0.0303(14) -0.0067(12) 0.0037(12) 0.0086(13) C3 0.0303(16) 0.0307(15) 0.0188(12) -0.0022(11) 0.0005(11) 0.0080(12) C4 0.0243(17) 0.052(2) 0.0525(19) -0.0148(16) -0.0042(14) -0.0002(15) C5 0.044(2) 0.0350(17) 0.0414(17) -0.0066(14) -0.0038(15) 0.0117(15) C11 0.0228(15) 0.0297(14) 0.0319(15) -0.0118(12) 0.0031(12) -0.0007(12) C12 0.0217(15) 0.0322(16) 0.0393(16) -0.0103(13) 0.0075(12) -0.0043(12) C13 0.0397(19) 0.0332(17) 0.0462(18) -0.0119(14) 0.0118(15) -0.0037(14) C14 0.060(2) 0.0358(18) 0.052(2) -0.0211(15) 0.0198(18) -0.0069(17) C15 0.054(2) 0.044(2) 0.0354(17) -0.0158(14) 0.0114(15) -0.0056(17) C16 0.0322(17) 0.0371(16) 0.0320(15) -0.0098(13) 0.0019(13) -0.0023(13) C121 0.0320(17) 0.0319(16) 0.0399(16) -0.0084(13) 0.0115(13) -0.0083(13) C122 0.0342(19) 0.053(2) 0.054(2) -0.0069(16) 0.0157(16) -0.0125(16) C123 0.044(2) 0.0364(18) 0.0473(19) 0.0015(14) 0.0067(15) -0.0103(15) C161 0.053(2) 0.0434(19) 0.0247(15) -0.0079(13) 0.0045(14) -0.0054(16) C162 0.069(3) 0.065(3) 0.054(2) 0.0116(19) 0.001(2) 0.009(2) C163 0.062(3) 0.064(2) 0.0390(18) -0.0006(17) 0.0116(17) -0.013(2) C21 0.0323(16) 0.0211(13) 0.0246(13) 0.0008(10) 0.0017(12) 0.0002(12) C22 0.0429(18) 0.0249(15) 0.0250(14) 0.0033(11) 0.0073(13) 0.0025(13) C23 0.049(2) 0.0295(16) 0.0397(17) 0.0034(13) 0.0183(15) -0.0054(15) C24 0.043(2) 0.0336(17) 0.0491(19) -0.0017(14) 0.0095(15) -0.0147(15) C25 0.046(2) 0.0320(16) 0.0318(16) -0.0060(12) 0.0004(14) -0.0073(14) C26 0.0346(17) 0.0240(14) 0.0252(14) -0.0011(11) 0.0024(12) -0.0016(12) C221 0.063(2) 0.0281(15) 0.0244(14) 0.0007(12) 0.0127(14) -0.0030(15) C222 0.083(3) 0.054(2) 0.0364(18) -0.0039(16) 0.0279(19) -0.006(2) C223 0.087(3) 0.066(3) 0.0255(17) 0.0014(16) -0.0029(18) 0.008(2) C261 0.0417(18) 0.0303(15) 0.0207(13) -0.0028(11) 0.0039(12) -0.0069(13) C262 0.061(2) 0.0455(19) 0.0286(16) -0.0068(14) 0.0124(15) 0.0032(17) C263 0.057(2) 0.0384(17) 0.0268(15) -0.0026(13) -0.0033(14) -0.0040(16) C31 0.0270(15) 0.0314(15) 0.0216(13) -0.0044(11) 0.0054(11) -0.0058(12) C32 0.0360(18) 0.0332(16) 0.0298(15) 0.0018(12) 0.0039(13) -0.0061(13) C33 0.054(2) 0.0390(18) 0.0350(16) -0.0021(14) 0.0098(15) -0.0215(16) C34 0.039(2) 0.059(2) 0.0320(16) -0.0056(15) 0.0050(14) -0.0249(17) C35 0.0255(17) 0.061(2) 0.0299(15) -0.0033(14) 0.0024(12) -0.0042(15) C36 0.0270(16) 0.0379(17) 0.0292(14) -0.0058(12) 0.0041(12) -0.0028(13) C41 0.0200(14) 0.0307(15) 0.0321(15) -0.0037(11) 0.0049(12) -0.0004(12) C42 0.0264(15) 0.0323(16) 0.0306(14) -0.0037(12) 0.0035(12) 0.0013(12) C43 0.0338(18) 0.0326(16) 0.0409(17) 0.0025(13) 0.0033(14) 0.0035(13) C44 0.045(2) 0.0261(15) 0.0505(19) -0.0047(14) 0.0056(15) 0.0006(14) C45 0.051(2) 0.0368(18) 0.0352(16) -0.0109(13) 0.0019(15) -0.0035(15) C46 0.0391(18) 0.0310(16) 0.0313(15) -0.0027(12) -0.0003(13) 0.0006(14) C53 0.073(4) 0.097(4) 0.102(4) 0.006(3) 0.024(3) 0.019(3) C55 0.093(5) 0.096(5) 0.168(7) 0.051(5) -0.031(5) -0.023(4) C56 0.104(5) 0.179(7) 0.057(3) 0.029(4) 0.032(3) 0.066(5) C54 0.088(5) 0.164(7) 0.178(7) 0.135(6) -0.036(5) -0.014(5) C52 0.125(6) 0.080(4) 0.131(6) 0.024(4) -0.047(5) -0.027(4) C51 0.073(4) 0.082(4) 0.213(8) 0.019(5) 0.058(5) -0.001(3) C50 0.082(5) 0.185(8) 0.173(8) -0.024(7) -0.015(5) -0.006(5) _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 C31 2.134(3) . ? Sn1 C41 2.138(3) . ? Sn1 S2 2.4023(7) . ? Sn1 S1 2.4029(7) . ? Sn1 Al1 3.0258(8) . ? Al1 N1 1.882(2) . ? Al1 N2 1.889(2) . ? Al1 S2 2.2287(11) . ? Al1 S1 2.2331(10) . ? N1 C1 1.337(4) . ? N1 C11 1.459(3) . ? N2 C3 1.345(4) . ? N2 C21 1.453(4) . ? C1 C2 1.402(4) . ? C1 C4 1.502(4) . ? C2 C3 1.393(4) . ? C3 C5 1.511(4) . ? C11 C12 1.403(4) . ? C11 C16 1.405(4) . ? C12 C13 1.401(4) . ? C12 C121 1.520(4) . ? C13 C14 1.377(5) . ? C14 C15 1.377(5) . ? C15 C16 1.397(4) . ? C16 C161 1.521(5) . ? C121 C122 1.528(4) . ? C121 C123 1.527(5) . ? C161 C162 1.532(5) . ? C161 C163 1.533(5) . ? C21 C26 1.404(4) . ? C21 C22 1.412(4) . ? C22 C23 1.387(4) . ? C22 C221 1.524(4) . ? C23 C24 1.383(5) . ? C24 C25 1.376(5) . ? C25 C26 1.394(4) . ? C26 C261 1.522(4) . ? C221 C223 1.529(5) . ? C221 C222 1.530(5) . ? C261 C263 1.530(4) . ? C261 C262 1.537(4) . ? C31 C36 1.382(4) . ? C31 C32 1.398(4) . ? C32 C33 1.386(4) . ? C33 C34 1.387(5) . ? C34 C35 1.379(5) . ? C35 C36 1.389(4) . ? C41 C46 1.391(4) . ? C41 C42 1.399(4) . ? C42 C43 1.381(4) . ? C43 C44 1.388(5) . ? C44 C45 1.381(5) . ? C45 C46 1.383(4) . ? C53 Q1 1.1779 . ? C53 C55 1.3900 . ? C53 C51 1.3901 . ? C55 C56 1.3898 . ? C55 Q1 1.4354 . ? C56 C54 1.3901 . ? C56 Q1 1.6380 . ? C54 C52 1.3900 . ? C54 Q2 1.5681 . ? C54 Q1 1.6228 . ? C52 C50 1.3628 . ? C52 C51 1.3898 . ? C52 Q1 1.4001 . ? C52 Q2 1.6772 . ? C51 Q1 1.1564 . ? C50 Q2 1.4072 . ? 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 C31 Sn1 C41 117.02(11) . . ? C31 Sn1 S2 108.85(7) . . ? C41 Sn1 S2 108.52(8) . . ? C31 Sn1 S1 113.24(8) . . ? C41 Sn1 S1 112.94(8) . . ? S2 Sn1 S1 93.51(2) . . ? C31 Sn1 Al1 124.23(8) . . ? C41 Sn1 Al1 118.43(8) . . ? S2 Sn1 Al1 46.76(2) . . ? S1 Sn1 Al1 46.86(2) . . ? N1 Al1 N2 98.56(10) . . ? N1 Al1 S2 112.83(8) . . ? N2 Al1 S2 115.54(8) . . ? N1 Al1 S1 115.56(8) . . ? N2 Al1 S1 111.57(7) . . ? S2 Al1 S1 103.34(4) . . ? N1 Al1 Sn1 128.18(8) . . ? N2 Al1 Sn1 133.25(8) . . ? S2 Al1 Sn1 51.74(2) . . ? S1 Al1 Sn1 51.74(2) . . ? Al1 S1 Sn1 81.40(3) . . ? Al1 S2 Sn1 81.50(3) . . ? C1 N1 C11 119.0(2) . . ? C1 N1 Al1 121.12(19) . . ? C11 N1 Al1 119.86(18) . . ? C3 N2 C21 120.5(2) . . ? C3 N2 Al1 120.28(19) . . ? C21 N2 Al1 119.19(18) . . ? N1 C1 C2 122.6(3) . . ? N1 C1 C4 120.3(3) . . ? C2 C1 C4 117.0(3) . . ? C3 C2 C1 128.2(3) . . ? N2 C3 C2 123.3(3) . . ? N2 C3 C5 120.5(3) . . ? C2 C3 C5 116.2(3) . . ? C12 C11 C16 121.7(3) . . ? C12 C11 N1 120.6(2) . . ? C16 C11 N1 117.7(3) . . ? C13 C12 C11 117.6(3) . . ? C13 C12 C121 118.3(3) . . ? C11 C12 C121 124.0(3) . . ? C14 C13 C12 121.3(3) . . ? C15 C14 C13 120.2(3) . . ? C14 C15 C16 121.2(3) . . ? C15 C16 C11 118.0(3) . . ? C15 C16 C161 119.6(3) . . ? C11 C16 C161 122.3(3) . . ? C12 C121 C122 111.4(3) . . ? C12 C121 C123 111.8(3) . . ? C122 C121 C123 109.0(3) . . ? C16 C161 C162 111.4(3) . . ? C16 C161 C163 113.2(3) . . ? C162 C161 C163 109.9(3) . . ? C26 C21 C22 121.3(3) . . ? C26 C21 N2 120.9(2) . . ? C22 C21 N2 117.7(2) . . ? C23 C22 C21 118.1(3) . . ? C23 C22 C221 120.8(3) . . ? C21 C22 C221 121.1(3) . . ? C24 C23 C22 121.5(3) . . ? C25 C24 C23 119.5(3) . . ? C24 C25 C26 121.9(3) . . ? C25 C26 C21 117.7(3) . . ? C25 C26 C261 118.7(2) . . ? C21 C26 C261 123.7(3) . . ? C22 C221 C223 111.8(3) . . ? C22 C221 C222 113.0(3) . . ? C223 C221 C222 110.4(3) . . ? C26 C261 C263 111.8(3) . . ? C26 C261 C262 111.2(2) . . ? C263 C261 C262 109.2(2) . . ? C36 C31 C32 119.3(3) . . ? C36 C31 Sn1 123.1(2) . . ? C32 C31 Sn1 117.7(2) . . ? C33 C32 C31 119.9(3) . . ? C32 C33 C34 120.2(3) . . ? C35 C34 C33 120.0(3) . . ? C34 C35 C36 119.9(3) . . ? C31 C36 C35 120.7(3) . . ? C46 C41 C42 118.8(3) . . ? C46 C41 Sn1 118.1(2) . . ? C42 C41 Sn1 123.0(2) . . ? C43 C42 C41 120.5(3) . . ? C42 C43 C44 120.2(3) . . ? C45 C44 C43 119.8(3) . . ? C44 C45 C46 120.3(3) . . ? C45 C46 C41 120.5(3) . . ? Q1 C53 C55 67.4 . . ? Q1 C53 C51 52.7 . . ? C55 C53 C51 120.0 . . ? C56 C55 C53 120.0 . . ? C56 C55 Q1 70.9 . . ? C53 C55 Q1 49.2 . . ? C55 C56 C54 120.0 . . ? C55 C56 Q1 55.9 . . ? C54 C56 Q1 64.2 . . ? C52 C54 C56 120.0 . . ? C52 C54 Q2 68.8 . . ? C56 C54 Q2 169.9 . . ? C52 C54 Q1 54.7 . . ? C56 C54 Q1 65.3 . . ? Q2 C54 Q1 122.9 . . ? C50 C52 C51 125.1 . . ? C50 C52 C54 114.6 . . ? C51 C52 C54 120.0 . . ? C50 C52 Q1 169.7 . . ? C51 C52 Q1 49.0 . . ? C54 C52 Q1 71.1 . . ? C50 C52 Q2 54.0 . . ? C51 C52 Q2 175.2 . . ? C54 C52 Q2 60.6 . . ? Q1 C52 Q2 131.0 . . ? Q1 C51 C52 66.0 . . ? Q1 C51 C53 54.2 . . ? C52 C51 C53 120.0 . . ? C52 C50 Q2 74.5 . . ? C51 Q1 C53 73.1 . . ? C51 Q1 C52 65.1 . . ? C53 Q1 C52 137.9 . . ? C51 Q1 C55 136.3 . . ? C53 Q1 C55 63.4 . . ? C52 Q1 C55 157.3 . . ? C51 Q1 C54 119.1 . . ? C53 Q1 C54 165.9 . . ? C52 Q1 C54 54.1 . . ? C55 Q1 C54 103.7 . . ? C51 Q1 C56 168.1 . . ? C53 Q1 C56 116.6 . . ? C52 Q1 C56 104.6 . . ? C55 Q1 C56 53.3 . . ? C54 Q1 C56 50.5 . . ? C50 Q2 C54 102.1 . . ? C50 Q2 C52 51.5 . . ? C54 Q2 C52 50.6 . . ? _diffrn_measured_fraction_theta_max 0.994 _diffrn_reflns_theta_full 24.84 _diffrn_measured_fraction_theta_full 0.994 _refine_diff_density_max 0.881 _refine_diff_density_min -0.933 _refine_diff_density_rms 0.064