# Copyright The Royal Society of Chemistry, 1999 # CCDC Number: 186/1442 data_95kcm8 _audit_creation_method SHELXL _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_formula_moiety ? _chemical_formula_structural ? _chemical_formula_analytical ? _chemical_formula_sum 'C34 H66 N16 O2 Sn4' _chemical_formula_weight 1205.79 _chemical_melting_point ? _chemical_compound_source ? 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' 'Sn' 'Sn' -0.6537 1.4246 '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' _symmetry_cell_setting ? _symmetry_space_group_name_H-M ? 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 30.070(3) _cell_length_b 14.241(2) _cell_length_c 25.259(2) _cell_angle_alpha 90.00 _cell_angle_beta 105.280(10) _cell_angle_gamma 90.00 _cell_volume 10434.2(20) _cell_formula_units_Z 8 _cell_measurement_temperature 293(2) _cell_measurement_reflns_used ? _cell_measurement_theta_min ? _cell_measurement_theta_max ? _exptl_crystal_description ? _exptl_crystal_colour ? _exptl_crystal_size_max ? _exptl_crystal_size_mid ? _exptl_crystal_size_min ? _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.535 _exptl_crystal_density_method ? _exptl_crystal_F_000 4784 _exptl_absorpt_coefficient_mu 1.936 _exptl_absorpt_correction_type ? _exptl_absorpt_correction_T_min ? _exptl_absorpt_correction_T_max ? _exptl_special_details ; ? ; _diffrn_ambient_temperature 293(2) _diffrn_radiation_wavelength 0.71069 _diffrn_radiation_type ? _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device ? _diffrn_measurement_method ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 8368 _diffrn_reflns_av_R_equivalents 0.0431 _diffrn_reflns_av_sigmaI/netI 0.0812 _diffrn_reflns_limit_h_min -33 _diffrn_reflns_limit_h_max 34 _diffrn_reflns_limit_k_min 0 _diffrn_reflns_limit_k_max 16 _diffrn_reflns_limit_l_min -28 _diffrn_reflns_limit_l_max 0 _diffrn_reflns_theta_min 2.17 _diffrn_reflns_theta_max 23.92 _reflns_number_total 8152 _reflns_number_observed 4251 _reflns_observed_criterion >2sigma(I) _computing_data_collection ? _computing_cell_refinement ? _computing_data_reduction ? _computing_structure_solution 'SHELXS-86 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-93 (Sheldrick, 1993)' _computing_molecular_graphics ? _computing_publication_material ? _refine_special_details ; Refinement on F^2^ for ALL reflections except for 36 with very negative F^2^ or flagged by the user for potential systematic errors. Weighted R-factors wR and all goodnesses 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 observed criterion of F^2^ > 2sigma(F^2^) is used only for calculating _R_factor_obs 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 w=1/[\s^2^(Fo^2^)+(0.0801P)^2^+247.5413P] 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 ? _refine_ls_extinction_method SHELXL _refine_ls_extinction_coef 0.00009(2) _refine_ls_extinction_expression 'Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^' _refine_ls_number_reflns 8116 _refine_ls_number_parameters 407 _refine_ls_number_restraints 2 _refine_ls_R_factor_all 0.1642 _refine_ls_R_factor_obs 0.0629 _refine_ls_wR_factor_all 0.2295 _refine_ls_wR_factor_obs 0.1451 _refine_ls_goodness_of_fit_all 1.043 _refine_ls_goodness_of_fit_obs 1.000 _refine_ls_restrained_S_all 1.130 _refine_ls_restrained_S_obs 1.000 _refine_ls_shift/esd_max 0.434 _refine_ls_shift/esd_mean 0.008 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_thermal_displace_type _atom_site_occupancy _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_group Sn1 Sn 0.2500 0.2500 1.0000 0.0736(6) Uani 1 d S . Sn2 Sn 0.33157(3) 0.61510(8) 0.86939(4) 0.0589(3) Uani 1 d . . Sn3 Sn 0.0000 0.5000 0.5000 0.0767(6) Uani 1 d S . Sn4 Sn 0.12292(3) 0.51376(8) 0.75434(4) 0.0601(3) Uani 1 d D . Sn5 Sn 0.54296(4) 0.50444(9) 0.87765(5) 0.0721(4) Uani 1 d . . N1 N 0.2745(5) 0.4082(8) 1.0053(6) 0.072(4) Uani 1 d . . N2 N 0.3145(5) 0.4326(9) 1.0358(6) 0.089(5) Uani 1 d . . N3 N 0.3164(4) 0.5264(7) 1.0385(5) 0.064(4) Uani 1 d . . N4 N 0.2483(4) 0.4839(8) 0.9880(5) 0.068(4) Uani 1 d . . N5 N 0.1801(3) 0.6238(8) 0.8736(5) 0.050(3) Uani 1 d . . N6 N 0.1838(4) 0.5726(8) 0.8297(4) 0.053(3) Uani 1 d . . N7 N 0.2272(4) 0.5569(9) 0.8317(5) 0.063(3) Uani 1 d . . N8 N 0.2530(3) 0.5992(8) 0.8774(4) 0.050(3) Uani 1 d . . N9 N 0.4062(4) 0.6320(10) 0.8554(6) 0.068(4) Uani 1 d . . N10 N 0.4401(5) 0.5722(11) 0.8692(6) 0.078(4) Uani 1 d . . N11 N 0.4749(4) 0.6017(9) 0.8480(5) 0.063(3) Uani 1 d . . N12 N 0.4171(4) 0.7016(9) 0.8259(5) 0.055(3) Uani 1 d . . N13 N 0.0299(5) 0.4500(10) 0.5933(5) 0.077(4) Uani 1 d . . N14 N 0.0618(5) 0.4953(10) 0.6297(5) 0.084(5) Uani 1 d . . N15 N 0.0630(5) 0.4568(9) 0.6789(4) 0.070(4) Uani 1 d . . N16 N 0.0099(4) 0.3834(9) 0.6161(4) 0.064(3) Uani 1 d . . O1 O 0.6032(4) 0.4037(9) 0.9057(7) 0.125(6) Uani 1 d . . O2 O 0.6070(6) 0.2128(12) 0.9062(8) 0.150(7) Uani 1 d . . C1 C 0.2619(4) 0.6555(7) 1.0033(5) 0.037(3) Uani 1 d . . C2 C 0.2755(4) 0.7126(8) 1.0491(5) 0.036(3) Uani 1 d . . C3 C 0.2367(4) 0.6938(8) 0.9531(5) 0.034(3) Uani 1 d . . C4 C 0.2755(4) 0.5559(9) 1.0092(5) 0.044(3) Uani 1 d . . C5 C 0.2238(4) 0.6377(8) 0.9019(4) 0.035(3) Uani 1 d . . C6 C 0.4589(4) 0.6832(10) 0.8222(5) 0.046(3) Uani 1 d . . C7 C 0.5000 0.6862(14) 0.7500 0.046(5) Uani 1 d S . C8 C 0.4824(4) 0.7362(9) 0.7873(5) 0.038(3) Uani 1 d . . C9 C 0.4834(4) 0.8346(9) 0.7883(5) 0.045(3) Uani 1 d . . C10 C 0.5000 0.8840(14) 0.7500 0.055(5) Uani 1 d S . C11 C 0.0313(5) 0.3890(10) 0.6691(5) 0.050(3) Uani 1 d . . C101 C 0.2888(16) 0.2215(33) 1.0812(20) 0.117(15) Uiso 0.50 d P . C102 C 0.2652(22) 0.2652(44) 1.1235(27) 0.165(22) Uiso 0.50 d P . C103 C 0.2727(22) 0.2250(44) 0.9283(26) 0.165(22) Uiso 0.50 d P . C105 C 0.1748(20) 0.2955(44) 0.9795(26) 0.160(21) Uiso 0.50 d P . C106 C 0.1638(29) 0.2858(59) 1.0388(35) 0.228(33) Uiso 0.50 d P . C201 C 0.3546(8) 0.7044(15) 0.9400(9) 0.109(7) Uiso 1 d . . H20A H 0.3375(8) 0.6895(15) 0.9666(9) 0.131 Uiso 1 calc R . H20B H 0.3870(8) 0.6928(15) 0.9570(9) 0.131 Uiso 1 calc R . C202 C 0.3482(13) 0.8009(28) 0.9254(15) 0.230(17) Uiso 1 d . . H20C H 0.3242(82) 0.8265(67) 0.9396(121) 0.345 Uiso 1 calc R . H20D H 0.3397(117) 0.8067(33) 0.8861(15) 0.345 Uiso 1 calc R . H20E H 0.3763(36) 0.8345(52) 0.9404(120) 0.345 Uiso 1 calc R . C203 C 0.3421(8) 0.4674(16) 0.8846(10) 0.120(8) Uiso 1 d . . H20F H 0.3737(8) 0.4552(16) 0.9047(10) 0.144 Uiso 1 calc R . H20G H 0.3219(8) 0.4443(16) 0.9060(10) 0.144 Uiso 1 calc R . C204 C 0.3318(14) 0.4220(33) 0.8323(18) 0.267(21) Uiso 1 d . . H20H H 0.3289(150) 0.4683(41) 0.8040(22) 0.400 Uiso 1 calc R . H20I H 0.3034(80) 0.3880(257) 0.8267(80) 0.400 Uiso 1 calc R . H20J H 0.3562(75) 0.3792(230) 0.8312(67) 0.400 Uiso 1 calc R . C205 C 0.3052(8) 0.6719(16) 0.7887(9) 0.113(7) Uiso 1 d . . H20K H 0.3307(8) 0.6919(16) 0.7745(9) 0.135 Uiso 1 calc R . H20L H 0.2883(8) 0.6236(16) 0.7645(9) 0.135 Uiso 1 calc R . C206 C 0.2727(12) 0.7575(25) 0.7893(15) 0.221(16) Uiso 1 d . . H20M H 0.2801(79) 0.8076(92) 0.7676(115) 0.331 Uiso 1 calc R . H20N H 0.2768(87) 0.7786(153) 0.8263(21) 0.331 Uiso 1 calc R . H20O H 0.2412(14) 0.7388(69) 0.7742(131) 0.331 Uiso 1 calc R . C301 C 0.0120(20) 0.6519(44) 0.5249(24) 0.162(21) Uiso 0.50 d P . C303 C -0.0768(23) 0.4402(52) 0.4967(28) 0.183(25) Uiso 0.50 d P . C305 C 0.0711(26) 0.4675(56) 0.4786(31) 0.203(29) Uiso 0.50 d P . C401 C 0.0805(10) 0.6264(21) 0.7609(13) 0.169(11) Uiso 1 d . . H40A H 0.0508(10) 0.6201(21) 0.7343(13) 0.203 Uiso 1 calc R . H40B H 0.0756(10) 0.6282(21) 0.7973(13) 0.203 Uiso 1 calc R . C402 C 0.1052(18) 0.7190(38) 0.7497(21) 0.330(28) Uiso 1 d . . H40C H 0.1296(137) 0.7343(237) 0.7815(93) 0.495 Uiso 1 calc R . H40D H 0.0833(51) 0.7695(104) 0.7419(246) 0.495 Uiso 1 calc R . H40E H 0.1177(182) 0.7096(143) 0.7188(157) 0.495 Uiso 1 calc R . C403 C 0.1290(10) 0.3836(19) 0.7974(11) 0.145(9) Uiso 1 d . . H40F H 0.1111(10) 0.3353(19) 0.7742(11) 0.173 Uiso 1 calc R . H40G H 0.1609(10) 0.3636(19) 0.8087(11) 0.173 Uiso 1 calc R . C404 C 0.1115(12) 0.3998(27) 0.8454(15) 0.221(16) Uiso 1 d . . H40H H 0.1369(13) 0.4045(245) 0.8775(25) 0.332 Uiso 1 calc R . H40I H 0.0920(97) 0.3485(122) 0.8495(84) 0.332 Uiso 1 calc R . H40J H 0.0941(102) 0.4571(130) 0.8405(65) 0.332 Uiso 1 calc R . C405 C 0.1743(12) 0.4958(23) 0.7047(14) 0.196(14) Uiso 1 d D . H40K H 0.2045(12) 0.4778(23) 0.7273(14) 0.235 Uiso 1 calc R . H40L H 0.1640(12) 0.4505(23) 0.6753(14) 0.235 Uiso 1 calc R . C406 C 0.1743(14) 0.5929(28) 0.6834(16) 0.290(23) Uiso 1 d D . H40M H 0.1667(171) 0.5915(42) 0.6440(18) 0.435 Uiso 1 calc R . H40N H 0.2043(50) 0.6202(127) 0.6973(166) 0.435 Uiso 1 calc R . H40O H 0.1518(123) 0.6298(98) 0.6950(174) 0.435 Uiso 1 calc R . C501 C 0.5433(11) 0.5261(22) 0.9599(12) 0.162(11) Uiso 1 d . . H50A H 0.5131(11) 0.5112(22) 0.9645(12) 0.195 Uiso 1 calc R . H50B H 0.5654(11) 0.4836(22) 0.9829(12) 0.195 Uiso 1 calc R . C502 C 0.5548(15) 0.6194(31) 0.9776(18) 0.262(20) Uiso 1 d . . H50C H 0.5753(120) 0.6187(33) 1.0139(72) 0.393 Uiso 1 calc R . H50D H 0.5272(22) 0.6530(93) 0.9781(173) 0.393 Uiso 1 calc R . H50E H 0.5696(136) 0.6498(101) 0.9529(101) 0.393 Uiso 1 calc R . C503 C 0.5883(7) 0.5955(15) 0.8494(9) 0.106(6) Uiso 1 d . . H50F H 0.5725(7) 0.6533(15) 0.8354(9) 0.127 Uiso 1 calc R . H50G H 0.6148(7) 0.6111(15) 0.8795(9) 0.127 Uiso 1 calc R . C504 C 0.6041(12) 0.5446(26) 0.8038(14) 0.215(15) Uiso 1 d . . H50H H 0.6206(98) 0.4887(122) 0.8184(35) 0.322 Uiso 1 calc R . H50I H 0.6238(90) 0.5852(86) 0.7898(92) 0.322 Uiso 1 calc R . H50J H 0.5776(14) 0.5282(204) 0.7746(62) 0.322 Uiso 1 calc R . C505 C 0.5042(10) 0.3968(21) 0.8265(12) 0.169(11) Uiso 1 d . . H50K H 0.4784(10) 0.4230(21) 0.7989(12) 0.203 Uiso 1 calc R . H50L H 0.5234(10) 0.3609(21) 0.8086(12) 0.203 Uiso 1 calc R . C506 C 0.4883(15) 0.3392(31) 0.8657(17) 0.263(20) Uiso 1 d . . H50M H 0.4857(148) 0.2750(61) 0.8536(96) 0.394 Uiso 1 calc R . H50N H 0.4588(73) 0.3614(199) 0.8682(138) 0.394 Uiso 1 calc R . H50O H 0.5101(80) 0.3433(251) 0.9011(45) 0.394 Uiso 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 0.0916(12) 0.0293(7) 0.0787(11) -0.0005(8) -0.0151(9) 0.0047(8) Sn2 0.0434(5) 0.0772(8) 0.0573(6) 0.0037(6) 0.0154(4) -0.0004(5) Sn3 0.0995(12) 0.0892(12) 0.0309(7) 0.0100(8) -0.0013(7) -0.0392(10) Sn4 0.0608(7) 0.0694(7) 0.0422(6) -0.0028(5) -0.0006(4) -0.0188(6) Sn5 0.0537(6) 0.0756(8) 0.0781(8) 0.0134(7) 0.0017(5) 0.0065(6) N1 0.080(9) 0.030(6) 0.090(10) -0.006(7) -0.007(8) 0.012(6) N2 0.086(10) 0.039(8) 0.109(12) -0.008(7) -0.031(9) 0.011(7) N3 0.061(8) 0.027(6) 0.089(9) 0.008(6) -0.009(7) 0.016(5) N4 0.071(8) 0.035(7) 0.081(9) 0.002(6) -0.008(7) 0.000(6) N5 0.034(6) 0.053(7) 0.060(7) -0.020(6) 0.005(5) 0.001(5) N6 0.041(7) 0.064(8) 0.049(7) -0.017(6) 0.002(5) -0.002(6) N7 0.059(8) 0.070(8) 0.060(8) -0.031(7) 0.013(6) -0.019(7) N8 0.035(6) 0.067(8) 0.050(7) -0.025(6) 0.014(5) -0.007(6) N9 0.043(7) 0.083(10) 0.085(9) 0.014(8) 0.026(7) 0.013(7) N10 0.066(9) 0.098(11) 0.083(10) 0.036(8) 0.043(8) 0.009(8) N11 0.046(7) 0.080(9) 0.065(8) 0.030(7) 0.021(6) 0.010(7) N12 0.050(7) 0.068(8) 0.052(7) 0.016(6) 0.023(6) 0.003(6) N13 0.098(10) 0.089(10) 0.035(7) 0.010(7) 0.001(7) -0.040(9) N14 0.097(10) 0.100(11) 0.042(7) 0.009(8) -0.004(7) -0.053(9) N15 0.090(10) 0.081(9) 0.030(7) 0.009(6) -0.004(6) -0.038(8) N16 0.070(8) 0.078(9) 0.036(6) 0.009(6) -0.003(6) -0.022(7) O1 0.052(7) 0.098(10) 0.187(15) -0.008(10) -0.032(8) 0.022(7) O2 0.118(12) 0.125(13) 0.220(20) -0.023(13) 0.068(13) 0.006(10) C1 0.037(7) 0.021(6) 0.044(7) 0.002(6) -0.001(6) -0.006(5) C2 0.039(7) 0.035(7) 0.032(7) -0.008(6) 0.005(5) -0.007(6) C3 0.021(6) 0.032(7) 0.047(7) -0.012(6) 0.006(5) -0.005(5) C4 0.049(8) 0.033(7) 0.043(8) -0.002(6) -0.002(6) 0.003(6) C5 0.041(7) 0.036(7) 0.027(6) -0.002(5) 0.007(5) 0.000(6) C6 0.022(7) 0.065(9) 0.052(8) 0.003(7) 0.012(6) 0.010(6) C7 0.038(10) 0.066(13) 0.035(10) 0.000 0.014(8) 0.000 C8 0.029(6) 0.050(8) 0.033(7) 0.007(6) 0.006(5) -0.001(6) C9 0.048(8) 0.051(8) 0.028(7) 0.004(6) -0.004(6) 0.010(6) C10 0.064(13) 0.062(13) 0.026(10) 0.000 -0.008(9) 0.000 C11 0.054(8) 0.064(9) 0.027(7) 0.004(7) 0.003(6) -0.006(7) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Sn1 C101 2.11(5) . ? Sn1 C101 2.11(5) 7_557 ? Sn1 C103 2.13(6) 7_557 ? Sn1 C103 2.13(6) . ? Sn1 C105 2.28(6) . ? Sn1 C105 2.28(6) 7_557 ? Sn1 N1 2.363(12) . ? Sn1 N1 2.363(12) 7_557 ? Sn2 C205 2.14(2) . ? Sn2 C203 2.15(2) . ? Sn2 C201 2.15(2) . ? Sn2 N9 2.373(12) . ? Sn2 N8 2.434(10) . ? Sn3 C301 2.25(6) . ? Sn3 C301 2.25(6) 5_566 ? Sn3 C305 2.39(8) 5_566 ? Sn3 C305 2.39(8) . ? Sn3 N13 2.398(12) . ? Sn3 N13 2.398(12) 5_566 ? Sn3 C303 2.44(7) . ? Sn3 C303 2.44(7) 5_566 ? Sn4 C401 2.08(3) . ? Sn4 C403 2.13(3) . ? Sn4 C405 2.25(3) . ? Sn4 N15 2.393(11) . ? Sn4 N6 2.418(10) . ? Sn5 C501 2.10(3) . ? Sn5 C503 2.14(2) . ? Sn5 C505 2.14(3) . ? Sn5 O1 2.273(11) 1 ? Sn5 O1 2.273(11) . ? Sn5 N11 2.421(11) . ? N1 N2 1.29(2) . ? N1 N4 1.339(15) . ? N2 N3 1.34(2) . ? N3 C4 1.33(2) . ? N4 C4 1.33(2) . ? N5 C5 1.335(14) . ? N5 N6 1.355(14) . ? N6 N7 1.310(15) . ? N7 N8 1.352(14) . ? N8 C5 1.320(15) . ? N9 N10 1.30(2) . ? N9 N12 1.33(2) . ? N10 N11 1.36(2) . ? N11 C6 1.36(2) . ? N12 C6 1.310(15) . ? N13 N14 1.31(2) . ? N13 N16 1.33(2) . ? N14 N15 1.35(2) . ? N15 C11 1.33(2) . ? N16 C11 1.33(2) . ? O1 O1 0.00(5) 1 ? C1 C2 1.38(2) . ? C1 C3 1.40(2) . ? C1 C4 1.47(2) . ? C2 C3 1.38(2) 7_567 ? C3 C2 1.38(2) 7_567 ? C3 C5 1.48(2) . ? C6 C8 1.48(2) . ? C7 C8 1.39(2) . ? C7 C8 1.39(2) 2_656 ? C8 C9 1.40(2) . ? C9 C10 1.39(2) . ? C9 C11 1.48(2) 4_556 ? C10 C9 1.39(2) 2_656 ? C11 C9 1.48(2) 4_546 ? C101 C102 1.56(7) . ? C101 C103 1.96(8) 7_557 ? C102 C103 1.50(8) 7_557 ? C103 C102 1.50(8) 7_557 ? C103 C106 1.88(9) 7_557 ? C103 C101 1.96(8) 7_557 ? C105 C106 1.62(9) . ? C106 C103 1.88(9) 7_557 ? C201 C202 1.42(4) . ? C203 C204 1.43(4) . ? C205 C206 1.56(4) . ? C303 C305 1.44(9) 5_566 ? C305 C303 1.44(9) 5_566 ? C401 C402 1.57(5) . ? C403 C404 1.46(4) . ? C405 C406 1.48(3) . ? C501 C502 1.41(4) . ? C503 C504 1.54(3) . ? C505 C506 1.46(4) . ? 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 C101 Sn1 C101 180.000(12) . 7_557 ? C101 Sn1 C103 54.9(21) . 7_557 ? C101 Sn1 C103 125.1(21) 7_557 7_557 ? C101 Sn1 C103 125.1(21) . . ? C101 Sn1 C103 54.9(21) 7_557 . ? C103 Sn1 C103 180.00(2) 7_557 . ? C101 Sn1 C105 122.4(20) . . ? C101 Sn1 C105 57.6(20) 7_557 . ? C103 Sn1 C105 67.9(23) 7_557 . ? C103 Sn1 C105 112.1(23) . . ? C101 Sn1 C105 57.6(20) . 7_557 ? C101 Sn1 C105 122.4(20) 7_557 7_557 ? C103 Sn1 C105 112.1(23) 7_557 7_557 ? C103 Sn1 C105 67.9(23) . 7_557 ? C105 Sn1 C105 180.00(2) . 7_557 ? C101 Sn1 N1 92.5(13) . . ? C101 Sn1 N1 87.5(13) 7_557 . ? C103 Sn1 N1 87.6(18) 7_557 . ? C103 Sn1 N1 92.4(17) . . ? C105 Sn1 N1 91.0(16) . . ? C105 Sn1 N1 89.0(16) 7_557 . ? C101 Sn1 N1 87.5(13) . 7_557 ? C101 Sn1 N1 92.5(13) 7_557 7_557 ? C103 Sn1 N1 92.4(18) 7_557 7_557 ? C103 Sn1 N1 87.6(18) . 7_557 ? C105 Sn1 N1 89.0(16) . 7_557 ? C105 Sn1 N1 91.0(16) 7_557 7_557 ? N1 Sn1 N1 180.000(2) . 7_557 ? C205 Sn2 C203 122.7(9) . . ? C205 Sn2 C201 121.5(9) . . ? C203 Sn2 C201 115.6(9) . . ? C205 Sn2 N9 87.0(7) . . ? C203 Sn2 N9 91.5(7) . . ? C201 Sn2 N9 87.3(7) . . ? C205 Sn2 N8 89.5(7) . . ? C203 Sn2 N8 89.7(7) . . ? C201 Sn2 N8 95.3(6) . . ? N9 Sn2 N8 176.3(4) . . ? C301 Sn3 C301 180.000(4) . 5_566 ? C301 Sn3 C305 80.7(24) . 5_566 ? C301 Sn3 C305 99.3(24) 5_566 5_566 ? C301 Sn3 C305 99.3(24) . . ? C301 Sn3 C305 80.7(24) 5_566 . ? C305 Sn3 C305 180.000(12) 5_566 . ? C301 Sn3 N13 91.2(15) . . ? C301 Sn3 N13 88.8(15) 5_566 . ? C305 Sn3 N13 87.8(19) 5_566 . ? C305 Sn3 N13 92.2(19) . . ? C301 Sn3 N13 88.8(15) . 5_566 ? C301 Sn3 N13 91.2(15) 5_566 5_566 ? C305 Sn3 N13 92.2(19) 5_566 5_566 ? C305 Sn3 N13 87.8(19) . 5_566 ? N13 Sn3 N13 180.000(1) . 5_566 ? C301 Sn3 C303 115.1(22) . . ? C301 Sn3 C303 64.9(22) 5_566 . ? C305 Sn3 C303 34.8(21) 5_566 . ? C305 Sn3 C303 145.2(21) . . ? N13 Sn3 C303 92.1(16) . . ? N13 Sn3 C303 87.9(16) 5_566 . ? C301 Sn3 C303 64.9(22) . 5_566 ? C301 Sn3 C303 115.1(22) 5_566 5_566 ? C305 Sn3 C303 145.2(21) 5_566 5_566 ? C305 Sn3 C303 34.8(21) . 5_566 ? N13 Sn3 C303 87.9(16) . 5_566 ? N13 Sn3 C303 92.1(16) 5_566 5_566 ? C303 Sn3 C303 180.000(5) . 5_566 ? C401 Sn4 C403 126.9(11) . . ? C401 Sn4 C405 131.1(12) . . ? C403 Sn4 C405 102.0(11) . . ? C401 Sn4 N15 88.6(9) . . ? C403 Sn4 N15 93.3(8) . . ? C405 Sn4 N15 90.1(10) . . ? C401 Sn4 N6 91.3(9) . . ? C403 Sn4 N6 87.4(8) . . ? C405 Sn4 N6 89.4(10) . . ? N15 Sn4 N6 179.2(4) . . ? C501 Sn5 C503 113.8(10) . . ? C501 Sn5 C505 124.3(12) . . ? C503 Sn5 C505 121.9(10) . . ? C501 Sn5 O1 89.4(9) . 1 ? C503 Sn5 O1 87.7(7) . 1 ? C505 Sn5 O1 89.9(9) . 1 ? C501 Sn5 O1 89.4(9) . . ? C503 Sn5 O1 87.7(7) . . ? C505 Sn5 O1 89.9(9) . . ? O1 Sn5 O1 0.0(11) 1 . ? C501 Sn5 N11 90.3(9) . . ? C503 Sn5 N11 96.4(6) . . ? C505 Sn5 N11 86.6(9) . . ? O1 Sn5 N11 175.6(5) 1 . ? O1 Sn5 N11 175.6(5) . . ? N2 N1 N4 110.7(11) . . ? N2 N1 Sn1 121.1(9) . . ? N4 N1 Sn1 127.0(10) . . ? N1 N2 N3 108.5(11) . . ? C4 N3 N2 105.5(11) . . ? C4 N4 N1 104.0(11) . . ? C5 N5 N6 103.6(10) . . ? N7 N6 N5 110.9(10) . . ? N7 N6 Sn4 120.7(8) . . ? N5 N6 Sn4 128.4(8) . . ? N6 N7 N8 107.4(10) . . ? C5 N8 N7 106.3(10) . . ? C5 N8 Sn2 141.4(8) . . ? N7 N8 Sn2 108.8(8) . . ? N10 N9 N12 110.2(11) . . ? N10 N9 Sn2 126.8(10) . . ? N12 N9 Sn2 122.7(9) . . ? N9 N10 N11 108.8(12) . . ? C6 N11 N10 103.9(11) . . ? C6 N11 Sn5 143.4(9) . . ? N10 N11 Sn5 112.1(9) . . ? C6 N12 N9 105.8(11) . . ? N14 N13 N16 112.1(11) . . ? N14 N13 Sn3 124.0(10) . . ? N16 N13 Sn3 122.8(9) . . ? N13 N14 N15 106.4(11) . . ? C11 N15 N14 106.2(10) . . ? C11 N15 Sn4 138.1(9) . . ? N14 N15 Sn4 115.3(9) . . ? C11 N16 N13 103.9(11) . . ? O1 O1 Sn5 0.0(100) 1 . ? C2 C1 C3 119.7(10) . . ? C2 C1 C4 117.9(11) . . ? C3 C1 C4 122.4(11) . . ? C3 C2 C1 121.2(11) 7_567 . ? C2 C3 C1 119.1(10) 7_567 . ? C2 C3 C5 118.7(10) 7_567 . ? C1 C3 C5 122.2(10) . . ? N3 C4 N4 111.2(11) . . ? N3 C4 C1 123.6(11) . . ? N4 C4 C1 125.1(11) . . ? N8 C5 N5 111.7(10) . . ? N8 C5 C3 125.3(10) . . ? N5 C5 C3 122.9(11) . . ? N12 C6 N11 111.3(12) . . ? N12 C6 C8 124.0(12) . . ? N11 C6 C8 124.0(11) . . ? C8 C7 C8 118.5(17) . 2_656 ? C7 C8 C9 120.8(13) . . ? C7 C8 C6 118.1(12) . . ? C9 C8 C6 120.8(12) . . ? C10 C9 C8 120.3(13) . . ? C10 C9 C11 118.0(13) . 4_556 ? C8 C9 C11 121.7(12) . 4_556 ? C9 C10 C9 119.2(19) . 2_656 ? N16 C11 N15 111.3(12) . . ? N16 C11 C9 122.8(12) . 4_546 ? N15 C11 C9 125.4(11) . 4_546 ? C102 C101 C103 48.9(30) . 7_557 ? C102 C101 Sn1 110.8(36) . . ? C103 C101 Sn1 62.9(23) 7_557 . ? C103 C102 C101 79.5(44) 7_557 . ? C102 C103 C106 147.7(57) 7_557 7_557 ? C102 C103 C101 51.6(33) 7_557 7_557 ? C106 C103 C101 154.8(48) 7_557 7_557 ? C102 C103 Sn1 112.7(44) 7_557 . ? C106 C103 Sn1 98.9(40) 7_557 . ? C101 C103 Sn1 62.2(23) 7_557 . ? C106 C105 Sn1 101.4(43) . . ? C105 C106 C103 89.0(51) . 7_557 ? C202 C201 Sn2 111.3(20) . . ? C204 C203 Sn2 107.0(24) . . ? C206 C205 Sn2 111.2(18) . . ? C305 C303 Sn3 70.4(42) 5_566 . ? C303 C305 Sn3 74.8(43) 5_566 . ? C402 C401 Sn4 107.6(26) . . ? C404 C403 Sn4 106.5(22) . . ? C406 C405 Sn4 99.3(20) . . ? C502 C501 Sn5 112.9(26) . . ? C504 C503 Sn5 108.3(18) . . ? C506 C505 Sn5 102.5(24) . . ? _refine_diff_density_max 0.932 _refine_diff_density_min -1.086 _refine_diff_density_rms 0.143