# Electronic Supplementary Material (ESI) for Dalton Transactions # This journal is © The Royal Society of Chemistry 2012 data_global _journal_name_full 'Dalton Trans.' _journal_coden_cambridge 0222 _journal_year ? _journal_volume ? _journal_page_first ? loop_ _publ_author_name 'Martin Hornung' 'Jorg-Alexander Dimmer' 'Klaus Eichele' 'Lars Wesemann' _publ_contact_author_name 'Lars Wesemann' _publ_contact_author_email lars.wesemann@uni-tuebingen.de data_hornung130 _database_code_depnum_ccdc_archive 'CCDC 868969' #TrackingRef 'hornung130.cif' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'C27 H48 B22 P2 Pt Se2 Sn2, 2(C8 H20 N), 3(C2 H3 N)' _chemical_formula_sum 'C49 H97 B22 N5 P2 Pt Se2 Sn2' _chemical_formula_weight 1646.50 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' B B 0.0013 0.0007 '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' Pt Pt -1.7033 8.3905 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Se Se -0.0929 2.2259 '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' P P 0.1023 0.0942 '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/n' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, -y-1/2, z-1/2' _cell_length_a 12.2305(5) _cell_length_b 22.4498(8) _cell_length_c 26.3787(9) _cell_angle_alpha 90.00 _cell_angle_beta 101.093(3) _cell_angle_gamma 90.00 _cell_volume 7107.5(5) _cell_formula_units_Z 4 _cell_measurement_temperature 173(2) _cell_measurement_reflns_used 47915 _cell_measurement_theta_min 2.98 _cell_measurement_theta_max 54.55 _exptl_crystal_description block _exptl_crystal_colour yellow _exptl_crystal_size_max 0.1982 _exptl_crystal_size_mid 0.1524 _exptl_crystal_size_min 0.1225 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.539 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 3248 _exptl_absorpt_coefficient_mu 3.767 _exptl_absorpt_correction_type numerical _exptl_absorpt_correction_T_min 0.4877 _exptl_absorpt_correction_T_max 0.7233 _exptl_absorpt_process_details 'x-red, x-shape' _exptl_special_details ; ? ; _diffrn_ambient_temperature 173(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 'Stoe IPDS II 2T' _diffrn_measurement_method 'omega scans' _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 83066 _diffrn_reflns_av_R_equivalents 0.1583 _diffrn_reflns_av_sigmaI/netI 0.0688 _diffrn_reflns_limit_h_min -14 _diffrn_reflns_limit_h_max 14 _diffrn_reflns_limit_k_min -27 _diffrn_reflns_limit_k_max 27 _diffrn_reflns_limit_l_min -31 _diffrn_reflns_limit_l_max 31 _diffrn_reflns_theta_min 5.67 _diffrn_reflns_theta_max 25.35 _reflns_number_total 12843 _reflns_number_gt 11100 _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 'ortep3 for windows' _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^)+(0.0574P)^2^+16.8596P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens calculated _refine_ls_hydrogen_treatment constr _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 12843 _refine_ls_number_parameters 751 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0570 _refine_ls_R_factor_gt 0.0473 _refine_ls_wR_factor_ref 0.1208 _refine_ls_wR_factor_gt 0.1152 _refine_ls_goodness_of_fit_ref 1.054 _refine_ls_restrained_S_all 1.054 _refine_ls_shift/su_max 0.002 _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 P2 P 0.94342(13) 0.13755(7) 0.27290(6) 0.0238(3) Uani 1 1 d . . . P1 P 1.14782(12) 0.16585(7) 0.20809(6) 0.0241(3) Uani 1 1 d . . . C231 C 1.0205(5) 0.0677(3) 0.2780(3) 0.0328(14) Uani 1 1 d . . . H23A H 1.0794 0.0696 0.3084 0.039 Uiso 1 1 calc R . . H23B H 0.9705 0.0358 0.2835 0.039 Uiso 1 1 calc R . . C132 C 1.0719(5) 0.0518(3) 0.2319(2) 0.0301(13) Uani 1 1 d . . . H13A H 1.0174 0.0580 0.2004 0.036 Uiso 1 1 calc R . . H13B H 1.0923 0.0100 0.2337 0.036 Uiso 1 1 calc R . . B101 B 1.0819(6) 0.4241(3) 0.3491(3) 0.0312(15) Uani 1 1 d . . . H101 H 0.9951 0.4382 0.3352 0.037 Uiso 1 1 calc R . . C131 C 1.1755(5) 0.0895(3) 0.2300(2) 0.0288(13) Uani 1 1 d . . . H13C H 1.2180 0.0700 0.2072 0.035 Uiso 1 1 calc R . . H13D H 1.2216 0.0903 0.2643 0.035 Uiso 1 1 calc R . . B201 B 0.8722(6) 0.4175(3) 0.1437(3) 0.0354(17) Uani 1 1 d . . . H201 H 0.9562 0.4361 0.1567 0.042 Uiso 1 1 calc R . . C111 C 1.0981(5) 0.1583(3) 0.1393(2) 0.0276(13) Uani 1 1 d . . . C116 C 1.1488(6) 0.1200(3) 0.1096(3) 0.0401(16) Uani 1 1 d . . . H116 H 1.2129 0.0995 0.1248 0.048 Uiso 1 1 calc R . . C113 C 0.9589(6) 0.1815(3) 0.0632(3) 0.0405(16) Uani 1 1 d . . . H113 H 0.8948 0.2018 0.0477 0.049 Uiso 1 1 calc R . . C112 C 1.0025(5) 0.1895(3) 0.1147(3) 0.0318(14) Uani 1 1 d . . . H112 H 0.9682 0.2160 0.1338 0.038 Uiso 1 1 calc R . . B204 B 0.6545(6) 0.3646(3) 0.1653(3) 0.0328(16) Uani 1 1 d . . . H204 H 0.6008 0.3498 0.1919 0.039 Uiso 1 1 calc R . . B107 B 1.3180(6) 0.4561(3) 0.3668(3) 0.0308(15) Uani 1 1 d . . . H107 H 1.3806 0.4904 0.3636 0.037 Uiso 1 1 calc R . . B109 B 1.2475(6) 0.3620(3) 0.4268(3) 0.0313(15) Uani 1 1 d . . . H109 H 1.2647 0.3354 0.4625 0.038 Uiso 1 1 calc R . . B208 B 0.6066(6) 0.3649(3) 0.0973(3) 0.0323(16) Uani 1 1 d . . . H208 H 0.5218 0.3491 0.0813 0.039 Uiso 1 1 calc R . . B111 B 1.2811(6) 0.4386(3) 0.4273(3) 0.0321(16) Uani 1 1 d . . . H111 H 1.3196 0.4617 0.4631 0.039 Uiso 1 1 calc R . . B110 B 1.1394(6) 0.4162(4) 0.4162(3) 0.0317(16) Uani 1 1 d . . . H110 H 1.0862 0.4244 0.4447 0.038 Uiso 1 1 calc R . . C221 C 0.8091(5) 0.1189(3) 0.2336(2) 0.0274(13) Uani 1 1 d . . . C211 C 0.9256(5) 0.1481(3) 0.3390(2) 0.0271(13) Uani 1 1 d . . . C114 C 1.0110(7) 0.1432(4) 0.0347(3) 0.0475(19) Uani 1 1 d . . . H114 H 0.9826 0.1383 -0.0004 0.057 Uiso 1 1 calc R . . B106 B 1.1826(6) 0.4750(3) 0.3785(3) 0.0353(17) Uani 1 1 d . . . H106 H 1.1573 0.5215 0.3827 0.042 Uiso 1 1 calc R . . B105 B 1.1232(6) 0.3485(3) 0.3816(3) 0.0298(15) Uani 1 1 d . . . H105 H 1.0622 0.3149 0.3884 0.036 Uiso 1 1 calc R . . B108 B 1.3563(6) 0.3862(4) 0.3962(3) 0.0319(16) Uani 1 1 d . . . H108 H 1.4439 0.3751 0.4118 0.038 Uiso 1 1 calc R . . C225 C 0.6631(6) 0.1352(3) 0.1599(3) 0.0421(17) Uani 1 1 d . . . H225 H 0.6331 0.1577 0.1309 0.050 Uiso 1 1 calc R . . C226 C 0.7651(5) 0.1515(3) 0.1897(3) 0.0340(14) Uani 1 1 d . . . H226 H 0.8037 0.1842 0.1804 0.041 Uiso 1 1 calc R . . B203 B 0.7118(6) 0.3127(3) 0.1206(3) 0.0307(15) Uani 1 1 d . . . H203 H 0.6942 0.2647 0.1193 0.037 Uiso 1 1 calc R . . B202 B 0.8462(6) 0.3443(3) 0.1072(3) 0.0338(16) Uani 1 1 d . . . H202 H 0.9131 0.3166 0.0972 0.041 Uiso 1 1 calc R . . C223 C 0.6503(6) 0.0539(3) 0.2158(3) 0.0416(17) Uani 1 1 d . . . H223 H 0.6116 0.0209 0.2245 0.050 Uiso 1 1 calc R . . C222 C 0.7501(6) 0.0690(3) 0.2463(3) 0.0381(16) Uani 1 1 d . . . H222 H 0.7789 0.0464 0.2753 0.046 Uiso 1 1 calc R . . C121 C 1.2874(5) 0.1978(3) 0.2189(3) 0.0311(14) Uani 1 1 d . . . C122 C 1.3368(5) 0.2108(3) 0.2699(3) 0.0353(15) Uani 1 1 d . . . H122 H 1.2978 0.2040 0.2963 0.042 Uiso 1 1 calc R . . C126 C 1.3451(6) 0.2090(3) 0.1798(3) 0.0355(15) Uani 1 1 d . . . H126 H 1.3121 0.2007 0.1457 0.043 Uiso 1 1 calc R . . C212 C 0.8226(7) 0.1506(4) 0.3536(3) 0.0477(19) Uani 1 1 d . . . H212 H 0.7576 0.1480 0.3287 0.057 Uiso 1 1 calc R . . C123 C 1.4437(6) 0.2337(4) 0.2811(3) 0.0450(18) Uani 1 1 d . . . H123 H 1.4770 0.2423 0.3150 0.054 Uiso 1 1 calc R . . C216 C 1.0196(7) 0.1534(4) 0.3769(3) 0.050(2) Uani 1 1 d . . . H216 H 1.0890 0.1529 0.3675 0.060 Uiso 1 1 calc R . . C213 C 0.8167(8) 0.1570(4) 0.4055(4) 0.064(3) Uani 1 1 d . . . H213 H 0.7477 0.1592 0.4153 0.077 Uiso 1 1 calc R . . C214 C 0.9135(9) 0.1602(4) 0.4424(3) 0.060(2) Uani 1 1 d . . . H214 H 0.9097 0.1628 0.4772 0.072 Uiso 1 1 calc R . . C224 C 0.6061(6) 0.0866(3) 0.1725(3) 0.0473(18) Uani 1 1 d . . . H224 H 0.5384 0.0758 0.1520 0.057 Uiso 1 1 calc R . . C124 C 1.5004(6) 0.2436(4) 0.2418(3) 0.0490(19) Uani 1 1 d . . . H124 H 1.5729 0.2582 0.2494 0.059 Uiso 1 1 calc R . . B210 B 0.7590(6) 0.4639(3) 0.1204(3) 0.0379(18) Uani 1 1 d . . . H210 H 0.7727 0.5123 0.1198 0.046 Uiso 1 1 calc R . . B209 B 0.6313(6) 0.4331(3) 0.1320(3) 0.0327(16) Uani 1 1 d . . . H209 H 0.5624 0.4617 0.1385 0.039 Uiso 1 1 calc R . . B104 B 1.2672(6) 0.3291(3) 0.3691(3) 0.0315(16) Uani 1 1 d . . . H104 H 1.2972 0.2830 0.3680 0.038 Uiso 1 1 calc R . . B207 B 0.7173(6) 0.3530(4) 0.0643(3) 0.0353(17) Uani 1 1 d . . . H207 H 0.7042 0.3294 0.0271 0.042 Uiso 1 1 calc R . . C115 C 1.1053(7) 0.1120(4) 0.0577(3) 0.0481(19) Uani 1 1 d . . . H115 H 1.1392 0.0857 0.0383 0.058 Uiso 1 1 calc R . . C125 C 1.4515(6) 0.2323(3) 0.1909(4) 0.0485(19) Uani 1 1 d . . . H125 H 1.4898 0.2404 0.1644 0.058 Uiso 1 1 calc R . . B103 B 1.3124(6) 0.3914(3) 0.3286(3) 0.0308(15) Uani 1 1 d . . . H103 H 1.3699 0.3848 0.3018 0.037 Uiso 1 1 calc R . . C215 C 1.0142(8) 0.1595(5) 0.4279(3) 0.064(2) Uani 1 1 d . . . H215 H 1.0793 0.1632 0.4526 0.076 Uiso 1 1 calc R . . B211 B 0.6650(6) 0.4263(3) 0.0698(3) 0.0355(17) Uani 1 1 d . . . H211 H 0.6181 0.4504 0.0363 0.043 Uiso 1 1 calc R . . B102 B 1.1990(6) 0.4489(3) 0.3175(3) 0.0309(15) Uani 1 1 d . . . H102 H 1.1858 0.4784 0.2835 0.037 Uiso 1 1 calc R . . B206 B 0.8117(6) 0.4150(4) 0.0779(3) 0.0405(19) Uani 1 1 d . . . H206 H 0.8593 0.4317 0.0494 0.049 Uiso 1 1 calc R . . N1 N 0.2340(4) 0.4126(2) 0.0733(2) 0.0321(12) Uani 1 1 d . . . C12 C 0.1618(6) 0.3052(3) 0.0711(3) 0.0441(17) Uani 1 1 d . . . H12A H 0.1780 0.2658 0.0604 0.066 Uiso 1 1 calc R . . H12B H 0.0894 0.3171 0.0529 0.066 Uiso 1 1 calc R . . H12C H 0.1630 0.3053 0.1076 0.066 Uiso 1 1 calc R . . C13 C 0.2336(6) 0.4191(3) 0.1302(3) 0.0382(16) Uani 1 1 d . . . H13E H 0.1691 0.3982 0.1376 0.046 Uiso 1 1 calc R . . H13F H 0.2246 0.4610 0.1375 0.046 Uiso 1 1 calc R . . C14 C 0.3362(7) 0.3962(4) 0.1665(3) 0.055(2) Uani 1 1 d . . . H14A H 0.3278 0.4022 0.2016 0.083 Uiso 1 1 calc R . . H14B H 0.4007 0.4174 0.1605 0.083 Uiso 1 1 calc R . . H14C H 0.3451 0.3545 0.1605 0.083 Uiso 1 1 calc R . . C11 C 0.2483(6) 0.3480(3) 0.0590(3) 0.0359(15) Uani 1 1 d . . . H11A H 0.2479 0.3461 0.0223 0.043 Uiso 1 1 calc R . . H11B H 0.3209 0.3346 0.0769 0.043 Uiso 1 1 calc R . . C15 C 0.1234(6) 0.4367(4) 0.0450(3) 0.0471(18) Uani 1 1 d . . . H15A H 0.0643 0.4147 0.0565 0.057 Uiso 1 1 calc R . . H15B H 0.1173 0.4779 0.0552 0.057 Uiso 1 1 calc R . . C17 C 0.3306(6) 0.4466(3) 0.0578(3) 0.0384(16) Uani 1 1 d . . . H17A H 0.3997 0.4283 0.0750 0.046 Uiso 1 1 calc R . . H17B H 0.3260 0.4416 0.0209 0.046 Uiso 1 1 calc R . . C18 C 0.3363(8) 0.5117(4) 0.0696(3) 0.054(2) Uani 1 1 d . . . H18A H 0.3995 0.5288 0.0582 0.080 Uiso 1 1 calc R . . H18B H 0.3438 0.5175 0.1062 0.080 Uiso 1 1 calc R . . H18C H 0.2695 0.5308 0.0520 0.080 Uiso 1 1 calc R . . C16 C 0.1039(7) 0.4340(4) -0.0129(3) 0.056(2) Uani 1 1 d . . . H16A H 0.0321 0.4504 -0.0270 0.084 Uiso 1 1 calc R . . H16B H 0.1068 0.3932 -0.0237 0.084 Uiso 1 1 calc R . . H16C H 0.1605 0.4565 -0.0250 0.084 Uiso 1 1 calc R . . N2 N 0.7299(4) 0.4227(2) 0.4016(2) 0.0328(12) Uani 1 1 d . . . C23 C 0.6995(6) 0.3615(3) 0.4190(3) 0.0446(18) Uani 1 1 d . . . H23C H 0.7042 0.3625 0.4561 0.054 Uiso 1 1 calc R . . H23D H 0.6224 0.3535 0.4033 0.054 Uiso 1 1 calc R . . C25 C 0.8473(6) 0.4390(4) 0.4292(3) 0.0459(18) Uani 1 1 d . . . H25A H 0.8986 0.4095 0.4205 0.055 Uiso 1 1 calc R . . H25B H 0.8671 0.4770 0.4160 0.055 Uiso 1 1 calc R . . C21 C 0.7317(6) 0.4230(4) 0.3444(3) 0.0470(18) Uani 1 1 d . . . H21A H 0.7532 0.4624 0.3349 0.056 Uiso 1 1 calc R . . H21B H 0.7884 0.3953 0.3380 0.056 Uiso 1 1 calc R . . C27 C 0.6442(6) 0.4660(3) 0.4149(3) 0.0440(18) Uani 1 1 d . . . H27A H 0.5714 0.4547 0.3957 0.053 Uiso 1 1 calc R . . H27B H 0.6424 0.4619 0.4514 0.053 Uiso 1 1 calc R . . C26 C 0.8634(7) 0.4430(4) 0.4870(3) 0.056(2) Uani 1 1 d . . . H26A H 0.9393 0.4535 0.5010 0.084 Uiso 1 1 calc R . . H26B H 0.8464 0.4053 0.5007 0.084 Uiso 1 1 calc R . . H26C H 0.8147 0.4730 0.4962 0.084 Uiso 1 1 calc R . . N4 N 0.1496(9) 0.5778(4) 0.1348(3) 0.081(3) Uani 1 1 d . . . C52 C 0.8649(8) 0.3049(4) 0.9567(4) 0.062(2) Uani 1 1 d . . . H52A H 0.8237 0.3343 0.9344 0.093 Uiso 1 1 calc R . . H52B H 0.8815 0.3198 0.9914 0.093 Uiso 1 1 calc R . . H52C H 0.8213 0.2692 0.9556 0.093 Uiso 1 1 calc R . . N3 N 0.3884(9) 0.2117(4) 0.0505(4) 0.084(3) Uani 1 1 d . . . N5 N 1.0473(8) 0.2824(5) 0.9257(5) 0.098(3) Uani 1 1 d . . . C41 C 0.0787(8) 0.5786(4) 0.1548(4) 0.068(3) Uani 1 1 d . . . B205 B 0.7547(7) 0.4290(3) 0.1799(3) 0.0366(17) Uani 1 1 d . . . H205 H 0.7642 0.4546 0.2160 0.044 Uiso 1 1 calc R . . C22 C 0.6232(7) 0.4068(5) 0.3103(4) 0.071(3) Uani 1 1 d . . . H22A H 0.6312 0.4082 0.2748 0.106 Uiso 1 1 calc R . . H22B H 0.5667 0.4345 0.3156 0.106 Uiso 1 1 calc R . . H22C H 0.6022 0.3673 0.3185 0.106 Uiso 1 1 calc R . . C32 C 0.5671(8) 0.2032(5) 0.0143(4) 0.064(2) Uani 1 1 d . . . H32A H 0.5994 0.1645 0.0221 0.095 Uiso 1 1 calc R . . H32B H 0.6190 0.2332 0.0296 0.095 Uiso 1 1 calc R . . H32C H 0.5500 0.2087 -0.0225 0.095 Uiso 1 1 calc R . . C24 C 0.7700(8) 0.3103(4) 0.4064(4) 0.066(3) Uani 1 1 d . . . H24A H 0.7444 0.2738 0.4191 0.099 Uiso 1 1 calc R . . H24B H 0.8464 0.3169 0.4224 0.099 Uiso 1 1 calc R . . H24C H 0.7640 0.3077 0.3696 0.099 Uiso 1 1 calc R . . C28 C 0.6640(8) 0.5307(4) 0.4039(4) 0.066(3) Uani 1 1 d . . . H28A H 0.6062 0.5546 0.4136 0.099 Uiso 1 1 calc R . . H28B H 0.6633 0.5357 0.3677 0.099 Uiso 1 1 calc R . . H28C H 0.7349 0.5429 0.4234 0.099 Uiso 1 1 calc R . . C31 C 0.4674(8) 0.2080(4) 0.0345(3) 0.055(2) Uani 1 1 d . . . C51 C 0.9675(8) 0.2919(4) 0.9395(4) 0.057(2) Uani 1 1 d . . . C44 C -0.0134(11) 0.5789(7) 0.1819(8) 0.158(9) Uani 1 1 d . . . H44A H 0.0135 0.5693 0.2176 0.237 Uiso 1 1 calc R . . H44B H -0.0677 0.5499 0.1668 0.237 Uiso 1 1 calc R . . H44C H -0.0470 0.6177 0.1794 0.237 Uiso 1 1 calc R . . Pt1 Pt 1.022979(17) 0.217668(9) 0.243603(8) 0.02052(8) Uani 1 1 d . . . Sn2 Sn 0.83886(4) 0.337796(18) 0.193609(16) 0.02784(11) Uani 1 1 d . . . Sn1 Sn 1.13814(4) 0.353502(19) 0.297017(16) 0.02820(11) Uani 1 1 d . . . Se2 Se 0.87928(5) 0.27900(3) 0.27465(2) 0.02646(14) Uani 1 1 d . . . Se1 Se 1.09781(5) 0.30958(3) 0.21039(2) 0.02562(14) 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 P2 0.0278(8) 0.0190(7) 0.0248(7) 0.0002(6) 0.0055(6) -0.0002(6) P1 0.0238(7) 0.0222(7) 0.0261(8) -0.0031(6) 0.0040(6) 0.0022(6) C231 0.035(3) 0.023(3) 0.040(4) 0.008(3) 0.007(3) 0.007(3) C132 0.036(3) 0.018(3) 0.034(3) 0.001(3) 0.000(3) 0.003(2) B101 0.025(3) 0.028(4) 0.037(4) 0.005(3) -0.003(3) 0.002(3) C131 0.032(3) 0.022(3) 0.033(3) -0.005(3) 0.008(3) 0.006(2) B201 0.026(4) 0.033(4) 0.043(4) 0.002(3) -0.004(3) -0.003(3) C111 0.030(3) 0.030(3) 0.022(3) 0.000(2) 0.003(2) 0.000(2) C116 0.047(4) 0.036(4) 0.040(4) -0.006(3) 0.015(3) 0.004(3) C113 0.044(4) 0.042(4) 0.032(4) 0.006(3) -0.001(3) -0.004(3) C112 0.033(3) 0.027(3) 0.033(3) -0.002(3) 0.003(3) 0.001(3) B204 0.028(4) 0.039(4) 0.032(4) 0.003(3) 0.009(3) 0.001(3) B107 0.020(3) 0.040(4) 0.032(4) 0.002(3) 0.003(3) -0.003(3) B109 0.026(4) 0.038(4) 0.028(4) 0.003(3) 0.002(3) -0.003(3) B208 0.028(4) 0.028(4) 0.038(4) -0.006(3) -0.001(3) -0.003(3) B111 0.031(4) 0.037(4) 0.027(4) -0.006(3) 0.002(3) -0.004(3) B110 0.023(3) 0.040(4) 0.031(4) -0.010(3) 0.003(3) -0.007(3) C221 0.023(3) 0.020(3) 0.039(3) -0.003(3) 0.006(3) -0.001(2) C211 0.037(3) 0.020(3) 0.024(3) -0.001(2) 0.008(3) 0.000(2) C114 0.060(5) 0.056(5) 0.026(4) -0.006(3) 0.007(3) -0.013(4) B106 0.031(4) 0.026(4) 0.045(4) -0.005(3) -0.002(3) 0.000(3) B105 0.026(3) 0.030(4) 0.031(4) 0.006(3) 0.000(3) 0.001(3) B108 0.022(3) 0.041(4) 0.033(4) 0.002(3) 0.004(3) -0.002(3) C225 0.042(4) 0.036(4) 0.042(4) 0.002(3) -0.008(3) -0.001(3) C226 0.032(3) 0.025(3) 0.044(4) 0.003(3) 0.005(3) -0.004(3) B203 0.029(4) 0.030(4) 0.029(4) -0.004(3) -0.004(3) -0.001(3) B202 0.028(4) 0.033(4) 0.039(4) 0.009(3) 0.003(3) 0.007(3) C223 0.037(4) 0.027(3) 0.058(5) -0.002(3) 0.004(3) -0.014(3) C222 0.047(4) 0.025(3) 0.039(4) 0.003(3) 0.001(3) -0.008(3) C121 0.024(3) 0.026(3) 0.045(4) 0.000(3) 0.009(3) 0.006(2) C122 0.026(3) 0.038(4) 0.040(4) 0.001(3) 0.003(3) -0.002(3) C126 0.036(4) 0.034(4) 0.036(4) -0.001(3) 0.009(3) 0.004(3) C212 0.047(4) 0.049(5) 0.052(5) -0.011(4) 0.022(4) -0.009(3) C123 0.043(4) 0.049(4) 0.038(4) 0.003(3) -0.006(3) -0.007(3) C216 0.042(4) 0.077(6) 0.030(4) -0.007(4) 0.001(3) 0.010(4) C213 0.073(6) 0.063(6) 0.069(6) -0.015(5) 0.045(5) -0.024(5) C214 0.109(8) 0.040(4) 0.033(4) -0.004(3) 0.023(5) -0.013(5) C224 0.032(4) 0.042(4) 0.064(5) -0.010(4) 0.000(3) -0.006(3) C124 0.032(4) 0.042(4) 0.071(6) 0.000(4) 0.004(4) -0.004(3) B210 0.029(4) 0.027(4) 0.055(5) 0.006(4) 0.002(3) -0.004(3) B209 0.035(4) 0.028(4) 0.035(4) 0.001(3) 0.005(3) 0.010(3) B104 0.029(4) 0.033(4) 0.031(4) 0.009(3) 0.002(3) 0.011(3) B207 0.033(4) 0.041(4) 0.029(4) 0.004(3) -0.002(3) 0.008(3) C115 0.060(5) 0.050(5) 0.037(4) -0.015(4) 0.014(4) -0.005(4) C125 0.032(4) 0.045(4) 0.074(6) 0.005(4) 0.023(4) 0.000(3) B103 0.025(3) 0.035(4) 0.032(4) 0.010(3) 0.004(3) 0.003(3) C215 0.069(6) 0.079(7) 0.037(4) -0.008(4) -0.002(4) 0.014(5) B211 0.030(4) 0.034(4) 0.041(4) 0.011(3) 0.002(3) 0.003(3) B102 0.025(3) 0.024(4) 0.039(4) 0.000(3) -0.005(3) -0.007(3) B206 0.025(4) 0.044(5) 0.052(5) 0.019(4) 0.007(3) 0.003(3) N1 0.027(3) 0.033(3) 0.038(3) 0.000(2) 0.010(2) 0.004(2) C12 0.048(4) 0.044(4) 0.045(4) -0.004(3) 0.019(3) -0.004(3) C13 0.034(4) 0.048(4) 0.036(4) -0.001(3) 0.013(3) 0.000(3) C14 0.049(5) 0.076(6) 0.037(4) 0.010(4) 0.000(3) -0.011(4) C11 0.036(4) 0.030(3) 0.043(4) -0.004(3) 0.012(3) 0.008(3) C15 0.031(4) 0.046(4) 0.061(5) 0.000(4) 0.001(3) 0.014(3) C17 0.033(4) 0.047(4) 0.037(4) 0.004(3) 0.010(3) -0.006(3) C18 0.066(5) 0.044(5) 0.052(5) -0.002(4) 0.014(4) -0.015(4) C16 0.051(5) 0.056(5) 0.052(5) 0.004(4) -0.010(4) 0.004(4) N2 0.023(3) 0.035(3) 0.042(3) -0.001(2) 0.012(2) -0.002(2) C23 0.045(4) 0.037(4) 0.056(5) 0.002(3) 0.021(4) -0.001(3) C25 0.031(4) 0.052(5) 0.055(5) -0.006(4) 0.010(3) -0.005(3) C21 0.037(4) 0.059(5) 0.047(4) 0.002(4) 0.013(3) -0.002(3) C27 0.031(4) 0.041(4) 0.064(5) -0.003(4) 0.019(3) 0.006(3) C26 0.050(5) 0.071(6) 0.046(5) -0.015(4) 0.005(4) 0.003(4) N4 0.098(7) 0.083(6) 0.067(5) -0.007(5) 0.030(5) 0.021(5) C52 0.064(6) 0.062(6) 0.066(6) -0.018(5) 0.027(5) -0.008(4) N3 0.089(7) 0.087(7) 0.083(6) -0.006(5) 0.036(6) 0.007(5) N5 0.067(6) 0.116(9) 0.117(9) -0.039(7) 0.035(6) -0.012(5) C41 0.055(5) 0.062(6) 0.080(7) -0.026(5) -0.001(5) 0.005(4) B205 0.045(4) 0.021(4) 0.042(4) 0.001(3) 0.003(4) 0.006(3) C22 0.047(5) 0.104(8) 0.059(6) -0.014(6) 0.005(4) -0.001(5) C32 0.069(6) 0.073(6) 0.052(5) -0.020(5) 0.020(5) -0.016(5) C24 0.072(6) 0.039(5) 0.094(7) 0.003(5) 0.034(6) 0.010(4) C28 0.061(5) 0.040(5) 0.098(7) 0.011(5) 0.016(5) 0.008(4) C31 0.071(6) 0.045(5) 0.051(5) -0.011(4) 0.016(5) -0.002(4) C51 0.063(6) 0.051(5) 0.056(5) -0.023(4) 0.010(4) -0.015(4) C44 0.084(9) 0.138(13) 0.28(2) -0.130(15) 0.103(12) -0.056(9) Pt1 0.02201(12) 0.01773(12) 0.02169(13) -0.00020(8) 0.00386(9) 0.00083(8) Sn2 0.0325(2) 0.0209(2) 0.0282(2) 0.00027(16) 0.00113(17) 0.00284(16) Sn1 0.0312(2) 0.0262(2) 0.0255(2) 0.00127(17) 0.00102(17) -0.00294(17) Se2 0.0287(3) 0.0238(3) 0.0283(3) 0.0013(2) 0.0090(2) 0.0041(2) Se1 0.0281(3) 0.0222(3) 0.0275(3) 0.0015(2) 0.0075(2) -0.0011(2) _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 P2 C211 1.814(6) . ? P2 C221 1.815(6) . ? P2 C231 1.822(6) . ? P2 Pt1 2.2514(15) . ? P1 C111 1.808(6) . ? P1 C131 1.820(6) . ? P1 C121 1.823(6) . ? P1 Pt1 2.2611(15) . ? C231 C132 1.517(9) . ? C132 C131 1.531(9) . ? B101 B106 1.748(10) . ? B101 B110 1.783(10) . ? B101 B102 1.876(10) . ? B101 B105 1.924(10) . ? B101 Sn1 2.288(8) . ? B201 B210 1.747(11) . ? B201 B206 1.754(12) . ? B201 B205 1.889(11) . ? B201 B202 1.900(11) . ? B201 Sn2 2.304(8) . ? C111 C116 1.387(9) . ? C111 C112 1.408(9) . ? C116 C115 1.382(10) . ? C113 C112 1.373(9) . ? C113 C114 1.376(11) . ? B204 B209 1.768(11) . ? B204 B208 1.778(11) . ? B204 B203 1.886(10) . ? B204 B205 1.887(11) . ? B204 Sn2 2.314(7) . ? B107 B103 1.762(11) . ? B107 B102 1.763(10) . ? B107 B108 1.774(11) . ? B107 B111 1.784(10) . ? B107 B106 1.793(10) . ? B109 B104 1.751(11) . ? B109 B111 1.767(11) . ? B109 B105 1.769(10) . ? B109 B108 1.769(10) . ? B109 B110 1.779(11) . ? B208 B203 1.761(10) . ? B208 B207 1.765(11) . ? B208 B211 1.771(11) . ? B208 B209 1.781(10) . ? B111 B110 1.774(10) . ? B111 B106 1.783(11) . ? B111 B108 1.787(11) . ? B110 B105 1.763(10) . ? B110 B106 1.791(11) . ? C221 C226 1.387(9) . ? C221 C222 1.407(9) . ? C211 C216 1.376(10) . ? C211 C212 1.386(9) . ? C114 C115 1.386(12) . ? B106 B102 1.762(11) . ? B105 B104 1.905(10) . ? B105 Sn1 2.277(7) . ? B108 B104 1.744(11) . ? B108 B103 1.764(10) . ? C225 C224 1.370(10) . ? C225 C226 1.390(9) . ? B203 B207 1.752(11) . ? B203 B202 1.885(11) . ? B203 Sn2 2.299(7) . ? B202 B207 1.766(10) . ? B202 B206 1.780(11) . ? B202 Sn2 2.302(8) . ? C223 C222 1.369(10) . ? C223 C224 1.379(11) . ? C121 C126 1.380(9) . ? C121 C122 1.394(10) . ? C122 C123 1.384(10) . ? C126 C125 1.381(10) . ? C212 C213 1.393(12) . ? C123 C124 1.372(11) . ? C216 C215 1.365(11) . ? C213 C214 1.382(14) . ? C214 C215 1.359(13) . ? C124 C125 1.384(12) . ? B210 B205 1.763(12) . ? B210 B206 1.778(12) . ? B210 B209 1.786(11) . ? B210 B211 1.796(11) . ? B209 B211 1.772(11) . ? B209 B205 1.775(11) . ? B104 B103 1.905(10) . ? B104 Sn1 2.292(7) . ? B207 B211 1.782(11) . ? B207 B206 1.799(12) . ? B103 B102 1.876(10) . ? B103 Sn1 2.297(7) . ? B211 B206 1.783(10) . ? B102 Sn1 2.297(7) . ? N1 C13 1.507(9) . ? N1 C15 1.513(8) . ? N1 C11 1.517(8) . ? N1 C17 1.527(8) . ? C12 C11 1.508(10) . ? C13 C14 1.516(10) . ? C15 C16 1.502(11) . ? C17 C18 1.495(11) . ? N2 C21 1.514(9) . ? N2 C23 1.518(9) . ? N2 C27 1.519(8) . ? N2 C25 1.524(9) . ? C23 C24 1.512(11) . ? C25 C26 1.502(11) . ? C21 C22 1.499(11) . ? C27 C28 1.510(11) . ? N4 C41 1.098(12) . ? C52 C51 1.443(13) . ? N3 C31 1.129(12) . ? N5 C51 1.126(12) . ? C41 C44 1.447(16) . ? B205 Sn2 2.289(7) . ? C32 C31 1.427(13) . ? Pt1 Se1 2.4841(6) . ? Pt1 Se2 2.4917(6) . ? Sn2 Se2 2.4799(7) . ? Sn1 Se1 2.4501(7) . ? 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 C211 P2 C221 108.5(3) . . ? C211 P2 C231 101.4(3) . . ? C221 P2 C231 104.0(3) . . ? C211 P2 Pt1 111.5(2) . . ? C221 P2 Pt1 113.0(2) . . ? C231 P2 Pt1 117.5(2) . . ? C111 P1 C131 103.7(3) . . ? C111 P1 C121 108.5(3) . . ? C131 P1 C121 102.1(3) . . ? C111 P1 Pt1 109.9(2) . . ? C131 P1 Pt1 116.9(2) . . ? C121 P1 Pt1 114.8(2) . . ? C132 C231 P2 115.5(4) . . ? C231 C132 C131 111.7(5) . . ? B106 B101 B110 60.9(4) . . ? B106 B101 B102 58.0(4) . . ? B110 B101 B102 106.4(5) . . ? B106 B101 B105 106.0(5) . . ? B110 B101 B105 56.6(4) . . ? B102 B101 B105 107.6(5) . . ? B106 B101 Sn1 116.9(4) . . ? B110 B101 Sn1 114.8(4) . . ? B102 B101 Sn1 66.1(3) . . ? B105 B101 Sn1 64.8(3) . . ? C132 C131 P1 115.3(4) . . ? B210 B201 B206 61.1(5) . . ? B210 B201 B205 57.9(4) . . ? B206 B201 B205 106.7(5) . . ? B210 B201 B202 107.1(5) . . ? B206 B201 B202 58.1(4) . . ? B205 B201 B202 107.7(5) . . ? B210 B201 Sn2 116.6(5) . . ? B206 B201 Sn2 116.9(5) . . ? B205 B201 Sn2 65.3(3) . . ? B202 B201 Sn2 65.6(3) . . ? C116 C111 C112 118.1(6) . . ? C116 C111 P1 121.6(5) . . ? C112 C111 P1 120.3(5) . . ? C115 C116 C111 120.7(7) . . ? C112 C113 C114 119.3(7) . . ? C113 C112 C111 121.4(6) . . ? B209 B204 B208 60.3(4) . . ? B209 B204 B203 105.6(5) . . ? B208 B204 B203 57.4(4) . . ? B209 B204 B205 58.0(4) . . ? B208 B204 B205 106.1(5) . . ? B203 B204 B205 107.2(5) . . ? B209 B204 Sn2 116.1(4) . . ? B208 B204 Sn2 115.9(4) . . ? B203 B204 Sn2 65.4(3) . . ? B205 B204 Sn2 65.1(3) . . ? B103 B107 B102 64.3(4) . . ? B103 B107 B108 59.9(4) . . ? B102 B107 B108 110.6(5) . . ? B103 B107 B111 109.9(5) . . ? B102 B107 B111 109.0(5) . . ? B108 B107 B111 60.3(4) . . ? B103 B107 B106 111.0(5) . . ? B102 B107 B106 59.4(4) . . ? B108 B107 B106 107.9(5) . . ? B111 B107 B106 59.8(4) . . ? B104 B109 B111 110.2(5) . . ? B104 B109 B105 65.5(4) . . ? B111 B109 B105 109.9(5) . . ? B104 B109 B108 59.4(4) . . ? B111 B109 B108 60.7(4) . . ? B105 B109 B108 111.6(5) . . ? B104 B109 B110 111.9(5) . . ? B111 B109 B110 60.0(4) . . ? B105 B109 B110 59.6(4) . . ? B108 B109 B110 108.6(5) . . ? B203 B208 B207 59.6(4) . . ? B203 B208 B211 109.6(5) . . ? B207 B208 B211 60.5(4) . . ? B203 B208 B204 64.4(4) . . ? B207 B208 B204 111.2(5) . . ? B211 B208 B204 109.6(5) . . ? B203 B208 B209 110.6(5) . . ? B207 B208 B209 108.2(5) . . ? B211 B208 B209 59.8(4) . . ? B204 B208 B209 59.6(4) . . ? B109 B111 B110 60.3(4) . . ? B109 B111 B107 107.9(5) . . ? B110 B111 B107 108.7(5) . . ? B109 B111 B106 108.5(5) . . ? B110 B111 B106 60.5(4) . . ? B107 B111 B106 60.4(4) . . ? B109 B111 B108 59.7(4) . . ? B110 B111 B108 108.1(5) . . ? B107 B111 B108 59.6(4) . . ? B106 B111 B108 107.8(5) . . ? B105 B110 B111 109.8(5) . . ? B105 B110 B109 59.9(4) . . ? B111 B110 B109 59.6(4) . . ? B105 B110 B101 65.7(4) . . ? B111 B110 B101 108.8(5) . . ? B109 B110 B101 111.4(5) . . ? B105 B110 B106 111.3(5) . . ? B111 B110 B106 60.0(4) . . ? B109 B110 B106 107.6(5) . . ? B101 B110 B106 58.6(4) . . ? C226 C221 C222 119.0(6) . . ? C226 C221 P2 121.2(5) . . ? C222 C221 P2 119.8(5) . . ? C216 C211 C212 118.1(6) . . ? C216 C211 P2 118.1(5) . . ? C212 C211 P2 123.7(6) . . ? C113 C114 C115 120.8(7) . . ? B101 B106 B102 64.6(4) . . ? B101 B106 B111 110.0(5) . . ? B102 B106 B111 109.1(5) . . ? B101 B106 B110 60.5(4) . . ? B102 B106 B110 111.1(5) . . ? B111 B106 B110 59.5(4) . . ? B101 B106 B107 111.4(5) . . ? B102 B106 B107 59.5(4) . . ? B111 B106 B107 59.9(4) . . ? B110 B106 B107 107.6(5) . . ? B110 B105 B109 60.5(4) . . ? B110 B105 B104 105.8(5) . . ? B109 B105 B104 56.8(4) . . ? B110 B105 B101 57.6(4) . . ? B109 B105 B101 105.5(5) . . ? B104 B105 B101 107.3(5) . . ? B110 B105 Sn1 116.3(4) . . ? B109 B105 Sn1 115.6(4) . . ? B104 B105 Sn1 65.8(3) . . ? B101 B105 Sn1 65.4(3) . . ? B104 B108 B103 65.8(4) . . ? B104 B108 B109 59.8(4) . . ? B103 B108 B109 111.9(5) . . ? B104 B108 B107 112.3(5) . . ? B103 B108 B107 59.7(4) . . ? B109 B108 B107 108.2(5) . . ? B104 B108 B111 109.7(5) . . ? B103 B108 B111 109.7(5) . . ? B109 B108 B111 59.6(4) . . ? B107 B108 B111 60.1(4) . . ? C224 C225 C226 121.1(7) . . ? C221 C226 C225 119.7(6) . . ? B207 B203 B208 60.3(4) . . ? B207 B203 B202 58.0(4) . . ? B208 B203 B202 106.8(5) . . ? B207 B203 B204 107.0(5) . . ? B208 B203 B204 58.3(4) . . ? B202 B203 B204 109.1(5) . . ? B207 B203 Sn2 117.0(5) . . ? B208 B203 Sn2 117.5(4) . . ? B202 B203 Sn2 65.9(3) . . ? B204 B203 Sn2 66.3(3) . . ? B207 B202 B206 61.0(4) . . ? B207 B202 B203 57.2(4) . . ? B206 B202 B203 105.9(5) . . ? B207 B202 B201 105.7(5) . . ? B206 B202 B201 56.8(4) . . ? B203 B202 B201 107.3(5) . . ? B207 B202 Sn2 116.2(4) . . ? B206 B202 Sn2 115.9(5) . . ? B203 B202 Sn2 65.7(3) . . ? B201 B202 Sn2 65.7(3) . . ? C222 C223 C224 121.1(6) . . ? C223 C222 C221 119.9(6) . . ? C126 C121 C122 119.6(6) . . ? C126 C121 P1 123.5(5) . . ? C122 C121 P1 116.9(5) . . ? C123 C122 C121 120.0(7) . . ? C121 C126 C125 120.5(7) . . ? C211 C212 C213 119.9(8) . . ? C124 C123 C122 119.6(7) . . ? C215 C216 C211 122.2(8) . . ? C214 C213 C212 119.8(8) . . ? C215 C214 C213 120.1(8) . . ? C225 C224 C223 119.3(7) . . ? C123 C124 C125 121.1(7) . . ? B201 B210 B205 65.1(5) . . ? B201 B210 B206 59.7(5) . . ? B205 B210 B206 111.3(6) . . ? B201 B210 B209 111.7(5) . . ? B205 B210 B209 60.0(4) . . ? B206 B210 B209 107.7(5) . . ? B201 B210 B211 109.4(6) . . ? B205 B210 B211 109.1(5) . . ? B206 B210 B211 59.9(4) . . ? B209 B210 B211 59.3(4) . . ? B204 B209 B211 110.0(5) . . ? B204 B209 B205 64.4(4) . . ? B211 B209 B205 109.7(5) . . ? B204 B209 B208 60.1(4) . . ? B211 B209 B208 59.8(4) . . ? B205 B209 B208 111.0(5) . . ? B204 B209 B210 111.1(5) . . ? B211 B209 B210 60.6(4) . . ? B205 B209 B210 59.4(4) . . ? B208 B209 B210 108.2(5) . . ? B108 B104 B109 60.8(4) . . ? B108 B104 B105 106.6(5) . . ? B109 B104 B105 57.7(4) . . ? B108 B104 B103 57.6(4) . . ? B109 B104 B103 106.3(5) . . ? B105 B104 B103 107.9(5) . . ? B108 B104 Sn1 116.1(4) . . ? B109 B104 Sn1 115.6(4) . . ? B105 B104 Sn1 65.0(3) . . ? B103 B104 Sn1 65.6(3) . . ? B203 B207 B208 60.1(4) . . ? B203 B207 B202 64.8(4) . . ? B208 B207 B202 112.1(5) . . ? B203 B207 B211 109.5(5) . . ? B208 B207 B211 59.9(4) . . ? B202 B207 B211 109.8(6) . . ? B203 B207 B206 111.0(6) . . ? B208 B207 B206 108.0(6) . . ? B202 B207 B206 59.9(4) . . ? B211 B207 B206 59.7(4) . . ? C116 C115 C114 119.8(7) . . ? C126 C125 C124 119.3(7) . . ? B108 B103 B107 60.4(4) . . ? B108 B103 B102 106.0(5) . . ? B107 B103 B102 57.9(4) . . ? B108 B103 B104 56.6(4) . . ? B107 B103 B104 105.6(5) . . ? B102 B103 B104 107.9(5) . . ? B108 B103 Sn1 115.0(4) . . ? B107 B103 Sn1 116.4(4) . . ? B102 B103 Sn1 65.9(3) . . ? B104 B103 Sn1 65.3(3) . . ? C214 C215 C216 119.8(9) . . ? B208 B211 B209 60.4(4) . . ? B208 B211 B206 108.4(5) . . ? B209 B211 B206 108.1(6) . . ? B208 B211 B207 59.6(4) . . ? B209 B211 B207 107.9(5) . . ? B206 B211 B207 60.6(5) . . ? B208 B211 B210 108.3(5) . . ? B209 B211 B210 60.1(5) . . ? B206 B211 B210 59.6(5) . . ? B207 B211 B210 107.9(5) . . ? B106 B102 B107 61.2(4) . . ? B106 B102 B101 57.4(4) . . ? B107 B102 B101 107.0(5) . . ? B106 B102 B103 107.2(5) . . ? B107 B102 B103 57.8(4) . . ? B101 B102 B103 109.3(5) . . ? B106 B102 Sn1 115.8(4) . . ? B107 B102 Sn1 116.3(4) . . ? B101 B102 Sn1 65.6(3) . . ? B103 B102 Sn1 65.9(3) . . ? B201 B206 B210 59.3(5) . . ? B201 B206 B202 65.0(5) . . ? B210 B206 B202 111.1(6) . . ? B201 B206 B211 109.6(6) . . ? B210 B206 B211 60.6(4) . . ? B202 B206 B211 109.1(5) . . ? B201 B206 B207 110.8(6) . . ? B210 B206 B207 107.9(5) . . ? B202 B206 B207 59.1(4) . . ? B211 B206 B207 59.6(4) . . ? C13 N1 C15 106.4(5) . . ? C13 N1 C11 111.2(5) . . ? C15 N1 C11 110.7(5) . . ? C13 N1 C17 111.7(5) . . ? C15 N1 C17 110.7(5) . . ? C11 N1 C17 106.1(5) . . ? N1 C13 C14 115.9(6) . . ? C12 C11 N1 116.0(5) . . ? C16 C15 N1 116.0(6) . . ? C18 C17 N1 116.1(6) . . ? C21 N2 C23 110.9(6) . . ? C21 N2 C27 111.8(6) . . ? C23 N2 C27 106.8(5) . . ? C21 N2 C25 106.3(5) . . ? C23 N2 C25 109.6(6) . . ? C27 N2 C25 111.5(5) . . ? C24 C23 N2 116.0(6) . . ? C26 C25 N2 115.2(6) . . ? C22 C21 N2 114.6(6) . . ? C28 C27 N2 115.3(6) . . ? N4 C41 C44 178.8(16) . . ? B210 B205 B209 60.6(4) . . ? B210 B205 B204 106.8(5) . . ? B209 B205 B204 57.6(4) . . ? B210 B205 B201 57.0(4) . . ? B209 B205 B201 105.8(5) . . ? B204 B205 B201 108.7(5) . . ? B210 B205 Sn2 116.7(5) . . ? B209 B205 Sn2 117.0(4) . . ? B204 B205 Sn2 66.5(3) . . ? B201 B205 Sn2 66.1(3) . . ? N3 C31 C32 179.9(12) . . ? N5 C51 C52 179.1(13) . . ? P2 Pt1 P1 95.86(5) . . ? P2 Pt1 Se1 175.98(4) . . ? P1 Pt1 Se1 87.55(4) . . ? P2 Pt1 Se2 87.13(4) . . ? P1 Pt1 Se2 174.65(4) . . ? Se1 Pt1 Se2 89.31(2) . . ? B205 Sn2 B203 82.9(3) . . ? B205 Sn2 B202 83.6(3) . . ? B203 Sn2 B202 48.4(3) . . ? B205 Sn2 B201 48.6(3) . . ? B203 Sn2 B201 82.9(3) . . ? B202 Sn2 B201 48.7(3) . . ? B205 Sn2 B204 48.4(3) . . ? B203 Sn2 B204 48.2(3) . . ? B202 Sn2 B204 83.4(3) . . ? B201 Sn2 B204 83.3(3) . . ? B205 Sn2 Se2 128.4(2) . . ? B203 Sn2 Se2 125.60(19) . . ? B202 Sn2 Se2 147.97(19) . . ? B201 Sn2 Se2 151.40(19) . . ? B204 Sn2 Se2 115.87(18) . . ? B105 Sn1 B101 49.9(3) . . ? B105 Sn1 B104 49.3(3) . . ? B101 Sn1 B104 84.6(3) . . ? B105 Sn1 B102 84.2(3) . . ? B101 Sn1 B102 48.3(3) . . ? B104 Sn1 B102 83.6(3) . . ? B105 Sn1 B103 84.6(3) . . ? B101 Sn1 B103 83.7(3) . . ? B104 Sn1 B103 49.1(3) . . ? B102 Sn1 B103 48.2(3) . . ? B105 Sn1 Se1 148.73(19) . . ? B101 Sn1 Se1 143.97(18) . . ? B104 Sn1 Se1 131.32(19) . . ? B102 Sn1 Se1 126.3(2) . . ? B103 Sn1 Se1 119.58(19) . . ? Sn2 Se2 Pt1 92.70(2) . . ? Sn1 Se1 Pt1 91.56(2) . . ? _diffrn_measured_fraction_theta_max 0.988 _diffrn_reflns_theta_full 25.35 _diffrn_measured_fraction_theta_full 0.988 _refine_diff_density_max 2.601 _refine_diff_density_min -1.354 _refine_diff_density_rms 0.157 # Attachment 'hornung131.cif' data_hornung131 _database_code_depnum_ccdc_archive 'CCDC 868970' #TrackingRef 'hornung131.cif' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'C54 H63 B11 P4 Pt2 Se2 Sn, 3(C H2 Cl2)' _chemical_formula_sum 'C57 H69 B11 Cl6 P4 Pt2 Se2 Sn' _chemical_formula_weight 1876.40 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' B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Pt Pt -1.7033 8.3905 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Se Se -0.0929 2.2259 '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' Cl Cl 0.1484 0.1585 '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' 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 15.8287(7) _cell_length_b 20.8615(7) _cell_length_c 21.9498(8) _cell_angle_alpha 90.00 _cell_angle_beta 108.170(3) _cell_angle_gamma 90.00 _cell_volume 6886.6(5) _cell_formula_units_Z 4 _cell_measurement_temperature 173(2) _cell_measurement_reflns_used 64838 _cell_measurement_theta_min 4.56 _cell_measurement_theta_max 59.29 _exptl_crystal_description block _exptl_crystal_colour red _exptl_crystal_size_max 0.2018 _exptl_crystal_size_mid 0.1293 _exptl_crystal_size_min 0.1061 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.810 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 3608 _exptl_absorpt_coefficient_mu 5.832 _exptl_absorpt_correction_type numerical _exptl_absorpt_correction_T_min 0.3587 _exptl_absorpt_correction_T_max 0.6124 _exptl_absorpt_process_details 'x-red, x-shape' _exptl_special_details ; ? ; _diffrn_ambient_temperature 173(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 'Stoe IPDS II 2T' _diffrn_measurement_method 'omega scans' _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 88407 _diffrn_reflns_av_R_equivalents 0.0968 _diffrn_reflns_av_sigmaI/netI 0.0408 _diffrn_reflns_limit_h_min -19 _diffrn_reflns_limit_h_max 19 _diffrn_reflns_limit_k_min -25 _diffrn_reflns_limit_k_max 25 _diffrn_reflns_limit_l_min -26 _diffrn_reflns_limit_l_max 26 _diffrn_reflns_theta_min 5.68 _diffrn_reflns_theta_max 25.35 _reflns_number_total 12469 _reflns_number_gt 11991 _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 'ortep3 for windows' _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^)+(0.0216P)^2^+24.6833P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens calculated _refine_ls_hydrogen_treatment constr _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 12469 _refine_ls_number_parameters 748 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0458 _refine_ls_R_factor_gt 0.0435 _refine_ls_wR_factor_ref 0.0910 _refine_ls_wR_factor_gt 0.0901 _refine_ls_goodness_of_fit_ref 1.314 _refine_ls_restrained_S_all 1.314 _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 C332 C 0.4679(5) 0.1379(3) 0.4224(3) 0.0335(14) Uani 1 1 d . . . H33A H 0.5076 0.1351 0.4661 0.040 Uiso 1 1 calc R . . H33B H 0.4913 0.1100 0.3961 0.040 Uiso 1 1 calc R . . C431 C 0.4686(5) 0.2063(3) 0.3991(3) 0.0321(14) Uani 1 1 d . . . H43A H 0.4242 0.2104 0.3573 0.039 Uiso 1 1 calc R . . H43B H 0.5262 0.2150 0.3939 0.039 Uiso 1 1 calc R . . C331 C 0.3760(4) 0.1132(3) 0.4208(3) 0.0319(14) Uani 1 1 d . . . H33C H 0.3803 0.0673 0.4283 0.038 Uiso 1 1 calc R . . H33D H 0.3353 0.1199 0.3779 0.038 Uiso 1 1 calc R . . C411 C 0.4624(4) 0.3424(3) 0.4179(3) 0.0291(14) Uani 1 1 d . . . C311 C 0.2224(4) 0.1065(3) 0.4607(3) 0.0326(14) Uani 1 1 d . . . C421 C 0.5375(4) 0.2601(3) 0.5273(3) 0.0301(14) Uani 1 1 d . . . C321 C 0.3937(4) 0.1234(3) 0.5562(3) 0.0286(13) Uani 1 1 d . . . C422 C 0.6192(5) 0.2358(3) 0.5296(4) 0.0396(16) Uani 1 1 d . . . H422 H 0.6292 0.2220 0.4921 0.048 Uiso 1 1 calc R . . C322 C 0.4483(5) 0.0693(3) 0.5668(4) 0.0384(16) Uani 1 1 d . . . H322 H 0.4519 0.0449 0.5322 0.046 Uiso 1 1 calc R . . B1 B 0.3155(5) 0.3268(3) 0.6812(3) 0.0271(14) Uani 1 1 d . . . H1 H 0.3374 0.2765 0.6840 0.033 Uiso 1 1 calc R . . B2 B 0.1953(5) 0.3501(4) 0.6610(3) 0.0295(15) Uani 1 1 d . . . H2 H 0.1413 0.3146 0.6512 0.035 Uiso 1 1 calc R . . C326 C 0.3904(5) 0.1594(3) 0.6088(3) 0.0417(17) Uani 1 1 d . . . H326 H 0.3555 0.1962 0.6027 0.050 Uiso 1 1 calc R . . C312 C 0.2003(5) 0.0727(4) 0.5071(4) 0.0468(19) Uani 1 1 d . . . H312 H 0.2404 0.0701 0.5483 0.056 Uiso 1 1 calc R . . C426 C 0.5226(5) 0.2804(4) 0.5832(3) 0.0401(16) Uani 1 1 d . . . H426 H 0.4673 0.2965 0.5821 0.048 Uiso 1 1 calc R . . C231 C -0.0947(4) 0.3609(4) 0.3576(3) 0.0387(16) Uani 1 1 d . . . H23A H -0.1521 0.3397 0.3439 0.046 Uiso 1 1 calc R . . H23B H -0.0954 0.3916 0.3906 0.046 Uiso 1 1 calc R . . C132 C -0.0814(5) 0.3968(4) 0.3006(3) 0.0423(18) Uani 1 1 d . . . H13A H -0.0651 0.3664 0.2729 0.051 Uiso 1 1 calc R . . H13B H -0.1373 0.4165 0.2762 0.051 Uiso 1 1 calc R . . C425 C 0.5918(6) 0.2764(4) 0.6417(4) 0.053(2) Uani 1 1 d . . . H425 H 0.5825 0.2897 0.6795 0.063 Uiso 1 1 calc R . . C131 C -0.0103(5) 0.4485(4) 0.3206(3) 0.0404(17) Uani 1 1 d . . . H13C H -0.0199 0.4732 0.3552 0.048 Uiso 1 1 calc R . . H13D H -0.0172 0.4773 0.2846 0.048 Uiso 1 1 calc R . . C111 C 0.1245(4) 0.3929(3) 0.2736(3) 0.0277(13) Uani 1 1 d . . . C221 C -0.0379(4) 0.2706(3) 0.4592(3) 0.0311(14) Uani 1 1 d . . . C211 C -0.0325(4) 0.2400(3) 0.3301(3) 0.0305(14) Uani 1 1 d . . . C216 C -0.1156(5) 0.2094(4) 0.3094(4) 0.0428(17) Uani 1 1 d . . . H216 H -0.1586 0.2187 0.3288 0.051 Uiso 1 1 calc R . . C212 C 0.0287(5) 0.2269(4) 0.2991(3) 0.0394(16) Uani 1 1 d . . . H212 H 0.0835 0.2476 0.3120 0.047 Uiso 1 1 calc R . . C112 C 0.1825(5) 0.3432(3) 0.2759(3) 0.0370(16) Uani 1 1 d . . . H112 H 0.2119 0.3240 0.3150 0.044 Uiso 1 1 calc R . . C215 C -0.1329(5) 0.1657(4) 0.2603(4) 0.0474(19) Uani 1 1 d . . . H215 H -0.1873 0.1444 0.2476 0.057 Uiso 1 1 calc R . . C116 C 0.0826(5) 0.4220(4) 0.2145(3) 0.0453(18) Uani 1 1 d . . . H116 H 0.0438 0.4561 0.2118 0.054 Uiso 1 1 calc R . . C121 C 0.1677(5) 0.4893(3) 0.3742(3) 0.0341(15) Uani 1 1 d . . . C412 C 0.4173(5) 0.3537(4) 0.3528(4) 0.0398(16) Uani 1 1 d . . . H412 H 0.3849 0.3211 0.3270 0.048 Uiso 1 1 calc R . . C416 C 0.5104(4) 0.3920(3) 0.4551(4) 0.0373(16) Uani 1 1 d . . . H416 H 0.5401 0.3851 0.4983 0.045 Uiso 1 1 calc R . . C213 C 0.0101(5) 0.1832(4) 0.2488(4) 0.0458(18) Uani 1 1 d . . . H213 H 0.0522 0.1746 0.2283 0.055 Uiso 1 1 calc R . . C122 C 0.2280(5) 0.5131(3) 0.3464(4) 0.0409(16) Uani 1 1 d . . . H122 H 0.2354 0.4930 0.3106 0.049 Uiso 1 1 calc R . . C113 C 0.1976(5) 0.3213(4) 0.2207(4) 0.0419(17) Uani 1 1 d . . . H113 H 0.2363 0.2871 0.2231 0.050 Uiso 1 1 calc R . . C214 C -0.0714(6) 0.1528(4) 0.2295(4) 0.0489(19) Uani 1 1 d . . . H214 H -0.0846 0.1237 0.1958 0.059 Uiso 1 1 calc R . . C415 C 0.5145(5) 0.4510(4) 0.4287(5) 0.049(2) Uani 1 1 d . . . H415 H 0.5475 0.4837 0.4540 0.059 Uiso 1 1 calc R . . B5 B 0.3775(5) 0.3953(4) 0.6553(4) 0.0303(16) Uani 1 1 d . . . H5 H 0.4382 0.3884 0.6417 0.036 Uiso 1 1 calc R . . C114 C 0.1565(6) 0.3492(4) 0.1628(4) 0.051(2) Uani 1 1 d . . . H114 H 0.1670 0.3343 0.1259 0.062 Uiso 1 1 calc R . . C413 C 0.4217(5) 0.4141(4) 0.3273(4) 0.050(2) Uani 1 1 d . . . H413 H 0.3915 0.4220 0.2843 0.060 Uiso 1 1 calc R . . B6 B 0.2704(5) 0.3591(4) 0.7386(3) 0.0316(16) Uani 1 1 d . . . H6 H 0.2632 0.3283 0.7774 0.038 Uiso 1 1 calc R . . B4 B 0.2949(5) 0.4602(4) 0.6198(4) 0.0328(16) Uani 1 1 d . . . H4 H 0.3037 0.4944 0.5840 0.039 Uiso 1 1 calc R . . C226 C -0.0349(5) 0.3130(4) 0.5089(4) 0.0455(18) Uani 1 1 d . . . H226 H -0.0212 0.3558 0.5048 0.055 Uiso 1 1 calc R . . B10 B 0.3775(5) 0.3848(4) 0.7358(4) 0.0331(16) Uani 1 1 d . . . H10 H 0.4395 0.3702 0.7724 0.040 Uiso 1 1 calc R . . C222 C -0.0566(5) 0.2070(4) 0.4665(4) 0.0490(19) Uani 1 1 d . . . H222 H -0.0580 0.1775 0.4345 0.059 Uiso 1 1 calc R . . C323 C 0.4970(5) 0.0517(4) 0.6285(4) 0.0461(19) Uani 1 1 d . . . H323 H 0.5332 0.0156 0.6353 0.055 Uiso 1 1 calc R . . C126 C 0.1567(6) 0.5203(4) 0.4280(4) 0.050(2) Uani 1 1 d . . . H126 H 0.1161 0.5047 0.4472 0.059 Uiso 1 1 calc R . . B11 B 0.3023(6) 0.4406(4) 0.7519(4) 0.0373(18) Uani 1 1 d . . . H11 H 0.3157 0.4625 0.7995 0.045 Uiso 1 1 calc R . . C316 C 0.1620(5) 0.1104(4) 0.3996(4) 0.052(2) Uani 1 1 d . . . H316 H 0.1763 0.1331 0.3676 0.062 Uiso 1 1 calc R . . C423 C 0.6869(5) 0.2316(4) 0.5878(5) 0.054(2) Uani 1 1 d . . . H423 H 0.7417 0.2145 0.5891 0.064 Uiso 1 1 calc R . . C123 C 0.2781(6) 0.5671(4) 0.3720(5) 0.060(2) Uani 1 1 d . . . H123 H 0.3197 0.5824 0.3536 0.072 Uiso 1 1 calc R . . B9 B 0.3640(6) 0.4625(4) 0.7000(4) 0.0387(19) Uani 1 1 d . . . H9 H 0.4173 0.4985 0.7144 0.046 Uiso 1 1 calc R . . C115 C 0.0992(6) 0.3998(5) 0.1599(4) 0.057(2) Uani 1 1 d . . . H115 H 0.0713 0.4192 0.1206 0.069 Uiso 1 1 calc R . . C325 C 0.4389(7) 0.1404(4) 0.6701(4) 0.057(2) Uani 1 1 d . . . H325 H 0.4353 0.1640 0.7052 0.068 Uiso 1 1 calc R . . C424 C 0.6734(6) 0.2526(4) 0.6428(5) 0.058(2) Uani 1 1 d . . . H424 H 0.7195 0.2508 0.6813 0.070 Uiso 1 1 calc R . . B7 B 0.1926(5) 0.4207(4) 0.7041(4) 0.0320(16) Uani 1 1 d . . . H7 H 0.1347 0.4299 0.7205 0.038 Uiso 1 1 calc R . . C414 C 0.4703(6) 0.4620(4) 0.3650(5) 0.053(2) Uani 1 1 d . . . H414 H 0.4733 0.5022 0.3474 0.063 Uiso 1 1 calc R . . C324 C 0.4918(6) 0.0875(4) 0.6796(4) 0.056(2) Uani 1 1 d . . . H324 H 0.5247 0.0756 0.7211 0.067 Uiso 1 1 calc R . . B3 B 0.1816(6) 0.4327(4) 0.6219(4) 0.0375(18) Uani 1 1 d . . . H3 H 0.1189 0.4494 0.5874 0.045 Uiso 1 1 calc R . . C225 C -0.0515(5) 0.2933(5) 0.5635(4) 0.051(2) Uani 1 1 d . . . H225 H -0.0496 0.3225 0.5959 0.061 Uiso 1 1 calc R . . B8 B 0.2510(7) 0.4841(4) 0.6803(4) 0.044(2) Uani 1 1 d . . . H8 H 0.2309 0.5344 0.6814 0.053 Uiso 1 1 calc R . . C224 C -0.0709(6) 0.2300(5) 0.5700(4) 0.060(2) Uani 1 1 d . . . H224 H -0.0825 0.2162 0.6069 0.072 Uiso 1 1 calc R . . C124 C 0.2668(6) 0.5978(4) 0.4235(5) 0.062(3) Uani 1 1 d . . . H124 H 0.2992 0.6346 0.4396 0.075 Uiso 1 1 calc R . . C125 C 0.2061(7) 0.5737(4) 0.4520(4) 0.065(3) Uani 1 1 d . . . H125 H 0.1991 0.5941 0.4877 0.078 Uiso 1 1 calc R . . C223 C -0.0732(6) 0.1874(5) 0.5225(4) 0.062(2) Uani 1 1 d . . . H223 H -0.0861 0.1446 0.5274 0.075 Uiso 1 1 calc R . . C313 C 0.1182(7) 0.0424(5) 0.4930(5) 0.067(3) Uani 1 1 d . . . H313 H 0.1034 0.0193 0.5244 0.081 Uiso 1 1 calc R . . C315 C 0.0803(6) 0.0803(5) 0.3865(5) 0.065(3) Uani 1 1 d . . . H315 H 0.0396 0.0832 0.3455 0.078 Uiso 1 1 calc R . . C314 C 0.0586(6) 0.0471(5) 0.4315(6) 0.068(3) Uani 1 1 d . . . H314 H 0.0035 0.0271 0.4216 0.081 Uiso 1 1 calc R . . Cl1 Cl 0.72051(17) 0.30405(12) 0.42104(11) 0.0641(6) Uani 1 1 d . . . Cl3 Cl 0.84708(17) 0.41040(13) 0.13361(12) 0.0695(6) Uani 1 1 d . . . Cl4 Cl 0.67943(19) 0.43777(13) 0.03811(17) 0.0916(10) Uani 1 1 d . . . Cl2 Cl 0.6557(2) 0.32038(16) 0.28419(13) 0.0902(9) Uani 1 1 d . . . C1 C 0.6610(6) 0.3537(4) 0.3577(4) 0.055(2) Uani 1 1 d . . . H1A H 0.6013 0.3599 0.3598 0.066 Uiso 1 1 calc R . . H1B H 0.6897 0.3953 0.3620 0.066 Uiso 1 1 calc R . . C2 C 0.7390(8) 0.4379(6) 0.1163(6) 0.091(4) Uani 1 1 d . . . H2A H 0.7084 0.4115 0.1392 0.110 Uiso 1 1 calc R . . H2B H 0.7406 0.4813 0.1325 0.110 Uiso 1 1 calc R . . Cl5 Cl 0.2824(3) 0.51836(17) 0.18437(19) 0.1045(11) Uani 1 1 d . . . Cl6 Cl 0.3319(3) 0.6442(2) 0.1550(4) 0.178(3) Uani 1 1 d . . . C3 C 0.3676(10) 0.5702(6) 0.1817(10) 0.134(7) Uani 1 1 d . . . H3A H 0.4100 0.5737 0.2243 0.161 Uiso 1 1 calc R . . H3B H 0.3985 0.5518 0.1539 0.161 Uiso 1 1 calc R . . Pt1 Pt 0.131248(14) 0.339823(11) 0.421163(10) 0.02169(7) Uani 1 1 d . . . Pt2 Pt 0.315377(14) 0.256921(10) 0.472122(10) 0.01984(7) Uani 1 1 d . . . Sn1 Sn 0.25200(3) 0.35923(2) 0.575218(19) 0.02459(10) Uani 1 1 d . . . Se2 Se 0.17984(4) 0.25601(3) 0.50541(3) 0.02373(13) Uani 1 1 d . . . Se1 Se 0.28913(4) 0.37385(3) 0.46575(3) 0.02293(13) Uani 1 1 d . . . P4 P 0.44673(10) 0.26641(7) 0.45266(7) 0.0236(3) Uani 1 1 d . . . P3 P 0.32763(10) 0.14913(7) 0.47747(7) 0.0241(3) Uani 1 1 d . . . P1 P 0.10284(11) 0.41812(8) 0.34648(7) 0.0263(3) Uani 1 1 d . . . P2 P -0.00905(10) 0.30159(9) 0.39146(8) 0.0279(3) 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 C332 0.039(4) 0.029(3) 0.036(4) -0.003(3) 0.015(3) 0.000(3) C431 0.038(4) 0.032(3) 0.031(3) -0.003(3) 0.017(3) 0.000(3) C331 0.037(4) 0.026(3) 0.030(3) -0.001(3) 0.007(3) 0.002(3) C411 0.023(3) 0.028(3) 0.041(4) 0.004(3) 0.017(3) 0.004(2) C311 0.032(3) 0.021(3) 0.046(4) -0.003(3) 0.013(3) -0.007(3) C421 0.021(3) 0.027(3) 0.039(4) 0.005(3) 0.002(3) -0.001(2) C321 0.034(3) 0.023(3) 0.027(3) 0.007(2) 0.007(3) 0.003(3) C422 0.028(3) 0.034(4) 0.054(5) 0.000(3) 0.008(3) -0.003(3) C322 0.040(4) 0.029(4) 0.045(4) 0.006(3) 0.012(3) 0.006(3) B1 0.028(4) 0.025(3) 0.026(3) 0.002(3) 0.005(3) 0.003(3) B2 0.034(4) 0.036(4) 0.024(3) -0.004(3) 0.016(3) -0.003(3) C326 0.056(5) 0.034(4) 0.027(3) 0.004(3) 0.003(3) 0.011(3) C312 0.053(5) 0.050(5) 0.045(4) -0.009(4) 0.027(4) -0.019(4) C426 0.030(3) 0.051(4) 0.035(4) -0.002(3) 0.005(3) -0.001(3) C231 0.023(3) 0.059(5) 0.035(4) 0.004(3) 0.010(3) 0.011(3) C132 0.029(4) 0.061(5) 0.038(4) 0.010(3) 0.012(3) 0.017(3) C425 0.052(5) 0.064(5) 0.033(4) -0.002(4) -0.001(4) -0.012(4) C131 0.039(4) 0.048(4) 0.038(4) 0.009(3) 0.016(3) 0.021(3) C111 0.029(3) 0.027(3) 0.029(3) -0.002(2) 0.011(3) 0.000(3) C221 0.018(3) 0.044(4) 0.035(4) -0.001(3) 0.012(3) 0.002(3) C211 0.020(3) 0.041(4) 0.028(3) 0.002(3) 0.004(3) 0.000(3) C216 0.025(3) 0.061(5) 0.043(4) -0.005(4) 0.012(3) -0.003(3) C212 0.031(4) 0.051(4) 0.035(4) -0.006(3) 0.009(3) -0.009(3) C112 0.039(4) 0.040(4) 0.035(4) 0.005(3) 0.015(3) 0.007(3) C215 0.034(4) 0.060(5) 0.041(4) -0.013(4) 0.000(3) -0.013(4) C116 0.050(4) 0.052(5) 0.035(4) 0.011(3) 0.014(3) 0.019(4) C121 0.044(4) 0.020(3) 0.034(3) 0.001(3) 0.007(3) 0.010(3) C412 0.039(4) 0.043(4) 0.040(4) 0.010(3) 0.016(3) 0.008(3) C416 0.030(3) 0.035(4) 0.048(4) -0.001(3) 0.013(3) -0.001(3) C213 0.046(4) 0.055(5) 0.044(4) -0.013(4) 0.024(4) -0.006(4) C122 0.035(4) 0.036(4) 0.048(4) -0.001(3) 0.008(3) 0.002(3) C113 0.047(4) 0.040(4) 0.045(4) -0.005(3) 0.023(4) 0.007(3) C214 0.057(5) 0.051(5) 0.036(4) -0.012(3) 0.010(4) -0.009(4) C415 0.044(4) 0.038(4) 0.075(6) 0.003(4) 0.031(4) -0.002(3) B5 0.030(4) 0.030(4) 0.032(4) -0.009(3) 0.011(3) -0.012(3) C114 0.068(5) 0.059(5) 0.034(4) -0.008(4) 0.025(4) -0.002(4) C413 0.049(5) 0.053(5) 0.053(5) 0.026(4) 0.024(4) 0.019(4) B6 0.044(4) 0.028(4) 0.024(4) 0.001(3) 0.012(3) -0.004(3) B4 0.047(4) 0.025(4) 0.034(4) -0.001(3) 0.025(4) -0.004(3) C226 0.040(4) 0.060(5) 0.036(4) -0.003(3) 0.012(3) 0.000(4) B10 0.035(4) 0.033(4) 0.032(4) -0.005(3) 0.012(3) -0.008(3) C222 0.053(5) 0.055(5) 0.044(4) 0.008(4) 0.022(4) 0.000(4) C323 0.039(4) 0.035(4) 0.057(5) 0.013(4) 0.004(4) 0.013(3) C126 0.076(6) 0.033(4) 0.038(4) -0.005(3) 0.016(4) 0.000(4) B11 0.058(5) 0.027(4) 0.033(4) -0.001(3) 0.023(4) -0.002(4) C316 0.038(4) 0.044(4) 0.063(5) 0.010(4) 0.000(4) -0.014(3) C423 0.023(4) 0.046(5) 0.079(6) 0.008(4) -0.003(4) 0.003(3) C123 0.045(5) 0.040(5) 0.081(7) 0.014(5) 0.000(4) -0.006(4) B9 0.054(5) 0.032(4) 0.035(4) -0.006(3) 0.021(4) -0.019(4) C115 0.076(6) 0.071(6) 0.024(4) 0.013(4) 0.013(4) 0.023(5) C325 0.088(7) 0.044(5) 0.028(4) 0.002(3) 0.001(4) 0.011(4) C424 0.035(4) 0.060(5) 0.062(6) 0.016(4) -0.011(4) -0.008(4) B7 0.033(4) 0.035(4) 0.031(4) 0.005(3) 0.015(3) 0.010(3) C414 0.061(5) 0.035(4) 0.080(6) 0.017(4) 0.050(5) 0.008(4) C324 0.072(6) 0.049(5) 0.031(4) 0.013(3) -0.006(4) 0.010(4) B3 0.038(4) 0.038(4) 0.043(4) 0.005(3) 0.022(4) 0.013(3) C225 0.045(4) 0.082(6) 0.031(4) 0.005(4) 0.018(3) 0.007(4) B8 0.079(6) 0.025(4) 0.042(5) -0.002(3) 0.041(5) 0.002(4) C224 0.052(5) 0.097(8) 0.038(5) 0.015(5) 0.024(4) 0.002(5) C124 0.062(6) 0.033(4) 0.067(6) -0.003(4) -0.018(5) -0.002(4) C125 0.098(8) 0.035(4) 0.046(5) -0.010(4) -0.001(5) 0.008(5) C223 0.067(6) 0.070(6) 0.054(5) 0.019(5) 0.023(5) -0.011(5) C313 0.076(7) 0.063(6) 0.080(7) -0.015(5) 0.051(6) -0.032(5) C315 0.036(4) 0.065(6) 0.080(7) -0.001(5) -0.005(4) -0.019(4) C314 0.047(5) 0.055(6) 0.110(8) -0.022(5) 0.036(6) -0.030(4) Cl1 0.0709(15) 0.0673(15) 0.0568(13) -0.0060(11) 0.0239(11) -0.0109(12) Cl3 0.0633(14) 0.0794(17) 0.0571(13) -0.0007(12) 0.0064(11) 0.0124(12) Cl4 0.0686(16) 0.0590(16) 0.117(2) 0.0163(15) -0.0151(16) -0.0092(13) Cl2 0.0812(18) 0.101(2) 0.0633(16) -0.0226(15) -0.0131(14) 0.0213(16) C1 0.047(5) 0.049(5) 0.075(6) -0.009(4) 0.028(4) 0.002(4) C2 0.095(9) 0.067(7) 0.115(10) -0.006(7) 0.037(8) 0.032(6) Cl5 0.113(3) 0.094(2) 0.122(3) 0.034(2) 0.059(2) -0.0021(19) Cl6 0.123(3) 0.089(3) 0.373(9) 0.082(4) 0.151(5) 0.038(2) C3 0.098(10) 0.081(9) 0.26(2) 0.049(11) 0.104(13) 0.016(8) Pt1 0.01863(11) 0.02487(12) 0.02162(12) 0.00126(9) 0.00635(9) 0.00274(8) Pt2 0.01772(11) 0.02051(12) 0.02000(12) 0.00143(8) 0.00401(8) 0.00017(8) Sn1 0.0253(2) 0.0264(2) 0.0227(2) -0.00076(16) 0.00851(17) 0.00063(16) Se2 0.0209(3) 0.0254(3) 0.0249(3) 0.0026(2) 0.0071(2) -0.0018(2) Se1 0.0217(3) 0.0223(3) 0.0250(3) 0.0018(2) 0.0075(2) -0.0005(2) P4 0.0198(7) 0.0255(8) 0.0261(8) 0.0010(6) 0.0080(6) 0.0008(6) P3 0.0232(7) 0.0217(7) 0.0255(8) 0.0005(6) 0.0047(6) 0.0006(6) P1 0.0294(8) 0.0259(8) 0.0248(8) 0.0037(6) 0.0100(6) 0.0068(6) P2 0.0162(7) 0.0410(9) 0.0266(8) -0.0010(7) 0.0065(6) 0.0019(6) _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 C332 C431 1.517(9) . ? C332 C331 1.534(9) . ? C431 P4 1.825(6) . ? C331 P3 1.814(7) . ? C411 C416 1.388(10) . ? C411 C412 1.404(10) . ? C411 P4 1.810(6) . ? C311 C312 1.371(10) . ? C311 C316 1.387(10) . ? C311 P3 1.822(6) . ? C421 C422 1.376(10) . ? C421 C426 1.386(10) . ? C421 P4 1.816(6) . ? C321 C326 1.393(10) . ? C321 C322 1.396(9) . ? C321 P3 1.800(6) . ? C422 C423 1.389(11) . ? C322 C323 1.383(10) . ? B1 B6 1.765(10) . ? B1 B10 1.769(10) . ? B1 B2 1.877(10) . ? B1 B5 1.918(10) . ? B1 Sn1 2.328(7) . ? B2 B6 1.757(10) . ? B2 B7 1.759(10) . ? B2 B3 1.907(11) . ? B2 Sn1 2.332(7) . ? C326 C325 1.384(10) . ? C312 C313 1.390(12) . ? C426 C425 1.407(10) . ? C231 C132 1.527(10) . ? C231 P2 1.815(7) . ? C132 C131 1.520(11) . ? C425 C424 1.376(13) . ? C131 P1 1.816(7) . ? C111 C112 1.376(9) . ? C111 C116 1.399(9) . ? C111 P1 1.815(6) . ? C221 C222 1.379(11) . ? C221 C226 1.392(10) . ? C221 P2 1.806(7) . ? C211 C212 1.374(10) . ? C211 C216 1.404(9) . ? C211 P2 1.813(7) . ? C216 C215 1.373(11) . ? C212 C213 1.391(10) . ? C112 C113 1.383(10) . ? C215 C214 1.374(11) . ? C116 C115 1.384(11) . ? C121 C122 1.375(10) . ? C121 C126 1.404(10) . ? C121 P1 1.800(7) . ? C412 C413 1.388(10) . ? C416 C415 1.370(10) . ? C213 C214 1.380(11) . ? C122 C123 1.392(11) . ? C113 C114 1.364(11) . ? C415 C414 1.374(12) . ? B5 B9 1.763(11) . ? B5 B10 1.781(11) . ? B5 B4 1.874(11) . ? B5 Sn1 2.328(7) . ? C114 C115 1.381(12) . ? C413 C414 1.370(12) . ? B6 B11 1.773(11) . ? B6 B7 1.778(11) . ? B6 B10 1.797(11) . ? B4 B8 1.752(10) . ? B4 B9 1.761(12) . ? B4 B3 1.898(11) . ? B4 Sn1 2.333(7) . ? C226 C225 1.369(11) . ? B10 B11 1.778(11) . ? B10 B9 1.784(11) . ? C222 C223 1.396(11) . ? C323 C324 1.371(12) . ? C126 C125 1.369(12) . ? B11 B9 1.774(11) . ? B11 B8 1.776(12) . ? B11 B7 1.776(12) . ? C316 C315 1.386(11) . ? C423 C424 1.362(14) . ? C123 C124 1.359(14) . ? B9 B8 1.762(14) . ? C325 C324 1.362(12) . ? B7 B3 1.776(11) . ? B7 B8 1.783(11) . ? B3 B8 1.767(13) . ? B3 Sn1 2.313(8) . ? C225 C224 1.373(13) . ? C224 C223 1.363(14) . ? C124 C125 1.392(15) . ? C313 C314 1.388(15) . ? C315 C314 1.336(14) . ? Cl1 C1 1.753(10) . ? Cl3 C2 1.731(12) . ? Cl4 C2 1.681(13) . ? Cl2 C1 1.735(9) . ? Cl5 C3 1.744(13) . ? Cl6 C3 1.686(14) . ? Pt1 P2 2.2561(16) . ? Pt1 P1 2.2577(16) . ? Pt1 Se2 2.4862(6) . ? Pt1 Se1 2.4863(6) . ? Pt2 P3 2.2569(15) . ? Pt2 P4 2.2579(15) . ? Pt2 Se1 2.4710(6) . ? Pt2 Se2 2.4727(6) . ? Sn1 Se1 2.6633(7) . ? Sn1 Se2 2.6830(7) . ? 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 C431 C332 C331 114.5(6) . . ? C332 C431 P4 114.0(4) . . ? C332 C331 P3 116.5(5) . . ? C416 C411 C412 119.0(6) . . ? C416 C411 P4 121.8(5) . . ? C412 C411 P4 118.9(5) . . ? C312 C311 C316 119.4(7) . . ? C312 C311 P3 122.0(6) . . ? C316 C311 P3 118.5(5) . . ? C422 C421 C426 119.9(6) . . ? C422 C421 P4 122.0(6) . . ? C426 C421 P4 118.1(5) . . ? C326 C321 C322 118.6(6) . . ? C326 C321 P3 118.3(5) . . ? C322 C321 P3 123.1(5) . . ? C421 C422 C423 120.2(8) . . ? C323 C322 C321 120.3(7) . . ? B6 B1 B10 61.1(4) . . ? B6 B1 B2 57.6(4) . . ? B10 B1 B2 106.9(5) . . ? B6 B1 B5 106.6(5) . . ? B10 B1 B5 57.6(4) . . ? B2 B1 B5 108.2(5) . . ? B6 B1 Sn1 117.3(4) . . ? B10 B1 Sn1 117.0(4) . . ? B2 B1 Sn1 66.4(3) . . ? B5 B1 Sn1 65.7(3) . . ? B6 B2 B7 60.8(4) . . ? B6 B2 B1 58.0(4) . . ? B7 B2 B1 106.5(5) . . ? B6 B2 B3 106.7(5) . . ? B7 B2 B3 57.8(4) . . ? B1 B2 B3 107.8(5) . . ? B6 B2 Sn1 117.4(4) . . ? B7 B2 Sn1 116.5(4) . . ? B1 B2 Sn1 66.1(3) . . ? B3 B2 Sn1 65.2(3) . . ? C325 C326 C321 120.0(7) . . ? C311 C312 C313 120.3(8) . . ? C421 C426 C425 119.3(7) . . ? C132 C231 P2 113.2(5) . . ? C131 C132 C231 113.0(6) . . ? C424 C425 C426 119.8(8) . . ? C132 C131 P1 114.4(5) . . ? C112 C111 C116 118.6(6) . . ? C112 C111 P1 119.6(5) . . ? C116 C111 P1 121.8(5) . . ? C222 C221 C226 118.5(7) . . ? C222 C221 P2 123.9(5) . . ? C226 C221 P2 117.5(6) . . ? C212 C211 C216 118.9(6) . . ? C212 C211 P2 119.8(5) . . ? C216 C211 P2 121.1(5) . . ? C215 C216 C211 119.6(7) . . ? C211 C212 C213 121.1(7) . . ? C111 C112 C113 120.8(7) . . ? C216 C215 C214 121.1(7) . . ? C115 C116 C111 119.7(7) . . ? C122 C121 C126 119.4(7) . . ? C122 C121 P1 123.4(5) . . ? C126 C121 P1 117.2(6) . . ? C413 C412 C411 119.3(8) . . ? C415 C416 C411 120.7(7) . . ? C214 C213 C212 119.4(7) . . ? C121 C122 C123 120.0(8) . . ? C114 C113 C112 120.9(7) . . ? C215 C214 C213 119.9(7) . . ? C416 C415 C414 120.3(8) . . ? B9 B5 B10 60.5(4) . . ? B9 B5 B4 57.8(4) . . ? B10 B5 B4 106.6(5) . . ? B9 B5 B1 105.4(5) . . ? B10 B5 B1 57.0(4) . . ? B4 B5 B1 107.9(5) . . ? B9 B5 Sn1 117.0(5) . . ? B10 B5 Sn1 116.4(4) . . ? B4 B5 Sn1 66.4(3) . . ? B1 B5 Sn1 65.7(3) . . ? C113 C114 C115 119.0(7) . . ? C414 C413 C412 120.5(8) . . ? B2 B6 B1 64.4(4) . . ? B2 B6 B11 109.5(5) . . ? B1 B6 B11 109.0(5) . . ? B2 B6 B7 59.7(4) . . ? B1 B6 B7 110.6(5) . . ? B11 B6 B7 60.0(5) . . ? B2 B6 B10 111.0(5) . . ? B1 B6 B10 59.5(4) . . ? B11 B6 B10 59.7(4) . . ? B7 B6 B10 107.8(5) . . ? B8 B4 B9 60.2(5) . . ? B8 B4 B5 106.3(5) . . ? B9 B4 B5 57.9(4) . . ? B8 B4 B3 57.7(5) . . ? B9 B4 B3 106.2(5) . . ? B5 B4 B3 108.2(5) . . ? B8 B4 Sn1 116.2(5) . . ? B9 B4 Sn1 116.9(5) . . ? B5 B4 Sn1 66.2(3) . . ? B3 B4 Sn1 65.3(3) . . ? C225 C226 C221 121.7(8) . . ? B1 B10 B11 108.6(6) . . ? B1 B10 B5 65.4(4) . . ? B11 B10 B5 108.9(6) . . ? B1 B10 B9 111.0(6) . . ? B11 B10 B9 59.7(5) . . ? B5 B10 B9 59.3(4) . . ? B1 B10 B6 59.3(4) . . ? B11 B10 B6 59.5(4) . . ? B5 B10 B6 111.3(5) . . ? B9 B10 B6 107.5(6) . . ? C221 C222 C223 119.4(8) . . ? C324 C323 C322 120.0(7) . . ? C125 C126 C121 119.5(9) . . ? B6 B11 B9 109.1(5) . . ? B6 B11 B8 108.4(6) . . ? B9 B11 B8 59.5(5) . . ? B6 B11 B7 60.1(4) . . ? B9 B11 B7 108.3(6) . . ? B8 B11 B7 60.3(5) . . ? B6 B11 B10 60.8(4) . . ? B9 B11 B10 60.3(5) . . ? B8 B11 B10 107.9(5) . . ? B7 B11 B10 108.7(5) . . ? C315 C316 C311 119.4(8) . . ? C424 C423 C422 120.3(8) . . ? C124 C123 C122 120.7(9) . . ? B4 B9 B8 59.7(5) . . ? B4 B9 B5 64.3(4) . . ? B8 B9 B5 110.9(6) . . ? B4 B9 B11 109.9(6) . . ? B8 B9 B11 60.3(5) . . ? B5 B9 B11 109.9(5) . . ? B4 B9 B10 111.5(5) . . ? B8 B9 B10 108.3(6) . . ? B5 B9 B10 60.3(4) . . ? B11 B9 B10 60.0(4) . . ? C114 C115 C116 121.0(7) . . ? C324 C325 C326 120.6(8) . . ? C423 C424 C425 120.4(8) . . ? B2 B7 B3 65.3(4) . . ? B2 B7 B11 109.3(5) . . ? B3 B7 B11 109.5(5) . . ? B2 B7 B6 59.6(4) . . ? B3 B7 B6 111.7(5) . . ? B11 B7 B6 59.8(4) . . ? B2 B7 B8 111.1(5) . . ? B3 B7 B8 59.5(5) . . ? B11 B7 B8 59.9(5) . . ? B6 B7 B8 107.9(6) . . ? C413 C414 C415 120.2(7) . . ? C325 C324 C323 120.4(7) . . ? B8 B3 B7 60.4(5) . . ? B8 B3 B4 57.0(4) . . ? B7 B3 B4 105.9(6) . . ? B8 B3 B2 105.3(6) . . ? B7 B3 B2 56.9(4) . . ? B4 B3 B2 108.0(5) . . ? B8 B3 Sn1 116.5(5) . . ? B7 B3 Sn1 116.7(5) . . ? B4 B3 Sn1 66.4(3) . . ? B2 B3 Sn1 66.3(3) . . ? C226 C225 C224 119.3(8) . . ? B4 B8 B9 60.1(5) . . ? B4 B8 B3 65.3(5) . . ? B9 B8 B3 112.2(6) . . ? B4 B8 B11 110.2(6) . . ? B9 B8 B11 60.2(5) . . ? B3 B8 B11 110.0(6) . . ? B4 B8 B7 112.1(6) . . ? B9 B8 B7 108.5(6) . . ? B3 B8 B7 60.0(5) . . ? B11 B8 B7 59.9(4) . . ? C223 C224 C225 120.1(8) . . ? C123 C124 C125 119.4(8) . . ? C126 C125 C124 120.9(9) . . ? C224 C223 C222 121.0(9) . . ? C314 C313 C312 119.3(8) . . ? C314 C315 C316 121.3(9) . . ? C315 C314 C313 120.1(8) . . ? Cl2 C1 Cl1 111.1(5) . . ? Cl4 C2 Cl3 115.1(7) . . ? Cl6 C3 Cl5 113.6(8) . . ? P2 Pt1 P1 95.20(6) . . ? P2 Pt1 Se2 90.84(5) . . ? P1 Pt1 Se2 173.82(4) . . ? P2 Pt1 Se1 173.06(5) . . ? P1 Pt1 Se1 91.57(4) . . ? Se2 Pt1 Se1 82.43(2) . . ? P3 Pt2 P4 91.60(6) . . ? P3 Pt2 Se1 175.33(4) . . ? P4 Pt2 Se1 92.94(4) . . ? P3 Pt2 Se2 92.60(4) . . ? P4 Pt2 Se2 172.53(4) . . ? Se1 Pt2 Se2 83.01(2) . . ? B3 Sn1 B1 82.4(3) . . ? B3 Sn1 B5 82.4(3) . . ? B1 Sn1 B5 48.6(3) . . ? B3 Sn1 B2 48.5(3) . . ? B1 Sn1 B2 47.5(3) . . ? B5 Sn1 B2 82.5(3) . . ? B3 Sn1 B4 48.2(3) . . ? B1 Sn1 B4 82.3(3) . . ? B5 Sn1 B4 47.4(3) . . ? B2 Sn1 B4 82.6(3) . . ? B3 Sn1 Se1 126.6(2) . . ? B1 Sn1 Se1 141.87(18) . . ? B5 Sn1 Se1 105.51(18) . . ? B2 Sn1 Se1 170.54(19) . . ? B4 Sn1 Se1 99.05(18) . . ? B3 Sn1 Se2 127.3(2) . . ? B1 Sn1 Se2 108.14(18) . . ? B5 Sn1 Se2 143.25(19) . . ? B2 Sn1 Se2 101.12(19) . . ? B4 Sn1 Se2 168.7(2) . . ? Se1 Sn1 Se2 75.58(2) . . ? Pt2 Se2 Pt1 82.560(19) . . ? Pt2 Se2 Sn1 84.75(2) . . ? Pt1 Se2 Sn1 80.69(2) . . ? Pt2 Se1 Pt1 82.592(19) . . ? Pt2 Se1 Sn1 85.20(2) . . ? Pt1 Se1 Sn1 81.075(19) . . ? C411 P4 C421 105.7(3) . . ? C411 P4 C431 104.6(3) . . ? C421 P4 C431 106.0(3) . . ? C411 P4 Pt2 114.3(2) . . ? C421 P4 Pt2 109.8(2) . . ? C431 P4 Pt2 115.6(2) . . ? C321 P3 C331 107.0(3) . . ? C321 P3 C311 105.6(3) . . ? C331 P3 C311 102.4(3) . . ? C321 P3 Pt2 111.2(2) . . ? C331 P3 Pt2 115.1(2) . . ? C311 P3 Pt2 114.7(2) . . ? C121 P1 C111 106.9(3) . . ? C121 P1 C131 102.8(3) . . ? C111 P1 C131 105.3(3) . . ? C121 P1 Pt1 112.8(2) . . ? C111 P1 Pt1 112.4(2) . . ? C131 P1 Pt1 115.7(3) . . ? C221 P2 C211 108.2(3) . . ? C221 P2 C231 103.5(3) . . ? C211 P2 C231 103.0(3) . . ? C221 P2 Pt1 111.6(2) . . ? C211 P2 Pt1 114.8(2) . . ? C231 P2 Pt1 114.8(3) . . ? _diffrn_measured_fraction_theta_max 0.987 _diffrn_reflns_theta_full 25.35 _diffrn_measured_fraction_theta_full 0.987 _refine_diff_density_max 1.125 _refine_diff_density_min -1.394 _refine_diff_density_rms 0.129 # Attachment 'jd103.cif' data_jd103 _database_code_depnum_ccdc_archive 'CCDC 868971' #TrackingRef 'jd103.cif' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'C27 H48 B22 Ge2 P2 Pt Se2, 2(C13 H30 N), 3(C H2 Cl2)' _chemical_formula_sum 'C56 H114 B22 Cl6 Ge2 N2 P2 Pt1 Se2' _chemical_formula_weight 1826.26 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' B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Ge Ge 0.1547 1.8001 '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' P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Pt Pt -1.7033 8.3905 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Se Se -0.0929 2.2259 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Cl Cl 0.1484 0.1585 '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' 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 12.8228(6) _cell_length_b 31.0793(15) _cell_length_c 21.1656(11) _cell_angle_alpha 90.00 _cell_angle_beta 90.404(4) _cell_angle_gamma 90.00 _cell_volume 8434.8(7) _cell_formula_units_Z 4 _cell_measurement_temperature 173(2) _cell_measurement_reflns_used 30401 _cell_measurement_theta_min 4.39 _cell_measurement_theta_max 59.21 _exptl_crystal_description block _exptl_crystal_colour yellow _exptl_crystal_size_max 0.23 _exptl_crystal_size_mid 0.20 _exptl_crystal_size_min 0.13 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.438 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 3664 _exptl_absorpt_coefficient_mu 3.489 _exptl_absorpt_correction_type numerical _exptl_absorpt_correction_T_min 0.4971 _exptl_absorpt_correction_T_max 0.7082 _exptl_absorpt_process_details 'x-red, x-shape' _exptl_special_details ; ? ; _diffrn_ambient_temperature 173(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 'Stoe IPDS 2T' _diffrn_measurement_method 'omega scans' _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 54848 _diffrn_reflns_av_R_equivalents 0.0760 _diffrn_reflns_av_sigmaI/netI 0.0322 _diffrn_reflns_limit_h_min -15 _diffrn_reflns_limit_h_max 15 _diffrn_reflns_limit_k_min -37 _diffrn_reflns_limit_k_max 37 _diffrn_reflns_limit_l_min -25 _diffrn_reflns_limit_l_max 25 _diffrn_reflns_theta_min 5.78 _diffrn_reflns_theta_max 25.35 _reflns_number_total 7625 _reflns_number_gt 7189 _reflns_threshold_expression >2sigma(I) _computing_data_collection x-Area _computing_cell_refinement x-Area _computing_data_reduction x-Area _computing_structure_solution 'SHELXS-97 (Sheldrick, 1997)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'ortep for windows' _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. In order to attempt more appropriate values for the thermal ellipsoids and the geometry of the cation, the restraint DFIX was applied for C131-C132 and the restraints SIMU/ISOR/DELU were applied for C132 and C133 ; _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^)+(0.0322P)^2^+89.2776P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens calculated _refine_ls_hydrogen_treatment constr _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 7625 _refine_ls_number_parameters 421 _refine_ls_number_restraints 20 _refine_ls_R_factor_all 0.0452 _refine_ls_R_factor_gt 0.0419 _refine_ls_wR_factor_ref 0.0930 _refine_ls_wR_factor_gt 0.0911 _refine_ls_goodness_of_fit_ref 0.951 _refine_ls_restrained_S_all 0.952 _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 Pt1 Pt 0.0000 0.308440(8) 0.2500 0.02516(8) Uani 1 2 d S . . Se1 Se -0.06471(4) 0.364787(15) 0.32348(2) 0.03177(12) Uani 1 1 d . . . Ge1 Ge 0.09496(4) 0.390962(16) 0.35205(2) 0.03042(12) Uani 1 1 d . . . P1 P 0.07889(9) 0.25781(4) 0.19082(6) 0.0296(3) Uani 1 1 d . . . C2 C 0.0000 0.1826(2) 0.2500 0.0398(17) Uani 1 2 d S . . H2A H 0.0151 0.1641 0.2858 0.048 Uiso 0.50 1 calc PR . . H2B H -0.0151 0.1641 0.2142 0.048 Uiso 0.50 1 calc PR . . C1 C 0.0984(4) 0.20841(16) 0.2352(2) 0.0366(11) Uani 1 1 d . . . H1A H 0.1453 0.1901 0.2116 0.044 Uiso 1 1 calc R . . H1B H 0.1328 0.2155 0.2748 0.044 Uiso 1 1 calc R . . C101 C 0.0167(4) 0.24162(15) 0.1173(2) 0.0307(10) Uani 1 1 d . . . C105 C -0.0155(4) 0.18967(19) 0.0353(3) 0.0469(13) Uani 1 1 d . . . H105 H -0.0044 0.1625 0.0182 0.056 Uiso 1 1 calc R . . C104 C -0.0796(4) 0.21854(19) 0.0045(2) 0.0437(13) Uani 1 1 d . . . H104 H -0.1123 0.2107 -0.0331 0.052 Uiso 1 1 calc R . . C102 C -0.0473(4) 0.27010(18) 0.0858(2) 0.0423(12) Uani 1 1 d . . . H102 H -0.0585 0.2974 0.1026 0.051 Uiso 1 1 calc R . . C106 C 0.0324(4) 0.20106(17) 0.0916(3) 0.0411(12) Uani 1 1 d . . . H106 H 0.0753 0.1814 0.1124 0.049 Uiso 1 1 calc R . . B101 B 0.2436(4) 0.3993(2) 0.3119(3) 0.0396(13) Uani 1 1 d . . . H101 H 0.2513 0.3894 0.2622 0.048 Uiso 1 1 calc R . . B103 B 0.1195(5) 0.4405(2) 0.4181(3) 0.0440(14) Uani 1 1 d . . . H103 H 0.0488 0.4566 0.4355 0.053 Uiso 1 1 calc R . . C103 C -0.0953(5) 0.25862(19) 0.0293(3) 0.0484(14) Uani 1 1 d . . . H10A H -0.1381 0.2782 0.0083 0.058 Uiso 1 1 calc R . . B102 B 0.1727(5) 0.44951(19) 0.3363(3) 0.0391(13) Uani 1 1 d . . . H10B H 0.1357 0.4714 0.3020 0.047 Uiso 1 1 calc R . . C201 C 0.2110(4) 0.27323(16) 0.1709(2) 0.0350(11) Uani 1 1 d . . . C205 C 0.3708(4) 0.3079(2) 0.2020(3) 0.0555(16) Uani 1 1 d . . . H205 H 0.4093 0.3237 0.2314 0.067 Uiso 1 1 calc R . . C206 C 0.2692(4) 0.29606(18) 0.2154(3) 0.0448(13) Uani 1 1 d . . . H206 H 0.2400 0.3033 0.2541 0.054 Uiso 1 1 calc R . . B110 B 0.3448(5) 0.3920(2) 0.3672(4) 0.0487(16) Uani 1 1 d . . . H110 H 0.4178 0.3768 0.3517 0.058 Uiso 1 1 calc R . . B105 B 0.2346(5) 0.3596(2) 0.3791(3) 0.0448(15) Uani 1 1 d . . . H10C H 0.2366 0.3245 0.3719 0.054 Uiso 1 1 calc R . . C202 C 0.2557(5) 0.2627(2) 0.1137(3) 0.0509(14) Uani 1 1 d . . . H202 H 0.2170 0.2478 0.0834 0.061 Uiso 1 1 calc R . . B104 B 0.1589(6) 0.3852(2) 0.4441(3) 0.0468(15) Uani 1 1 d . . . H10D H 0.1129 0.3664 0.4778 0.056 Uiso 1 1 calc R . . B107 B 0.2371(5) 0.4691(2) 0.4048(3) 0.0446(15) Uani 1 1 d . . . H107 H 0.2399 0.5039 0.4137 0.053 Uiso 1 1 calc R . . B108 B 0.2288(6) 0.4308(2) 0.4672(3) 0.0517(17) Uani 1 1 d . . . H108 H 0.2264 0.4410 0.5170 0.062 Uiso 1 1 calc R . . B106 B 0.3090(5) 0.4445(2) 0.3427(3) 0.0430(14) Uani 1 1 d . . . H10E H 0.3588 0.4636 0.3112 0.052 Uiso 1 1 calc R . . B109 B 0.2948(6) 0.3841(2) 0.4446(4) 0.0541(18) Uani 1 1 d . . . H109 H 0.3356 0.3639 0.4796 0.065 Uiso 1 1 calc R . . C203 C 0.3579(5) 0.2741(3) 0.1014(4) 0.069(2) Uani 1 1 d . . . H203 H 0.3881 0.2664 0.0632 0.082 Uiso 1 1 calc R . . C204 C 0.4149(5) 0.2966(2) 0.1456(4) 0.0642(19) Uani 1 1 d . . . H204 H 0.4835 0.3042 0.1371 0.077 Uiso 1 1 calc R . . Cl1 Cl 0.70414(19) 0.21002(9) 0.12851(10) 0.0923(7) Uani 1 1 d . . . Cl2 Cl 0.7772(2) 0.12529(8) 0.16522(15) 0.1125(9) Uani 1 1 d . . . N1 N 0.6979(5) 0.45728(17) 0.3874(2) 0.0607(15) Uani 1 1 d . . . C111 C 0.7790(5) 0.47455(19) 0.3437(3) 0.0504(14) Uani 1 1 d . . . H11A H 0.7443 0.4863 0.3066 0.060 Uiso 1 1 calc R . . H11B H 0.8225 0.4509 0.3298 0.060 Uiso 1 1 calc R . . C112 C 0.8484(5) 0.5089(2) 0.3717(3) 0.0558(16) Uani 1 1 d . . . H11C H 0.8058 0.5326 0.3866 0.067 Uiso 1 1 calc R . . H11D H 0.8861 0.4972 0.4077 0.067 Uiso 1 1 calc R . . C113 C 0.9248(5) 0.5253(2) 0.3241(4) 0.073(2) Uani 1 1 d . . . H11E H 0.8873 0.5400 0.2905 0.087 Uiso 1 1 calc R . . H11F H 0.9617 0.5012 0.3057 0.087 Uiso 1 1 calc R . . C122 C 0.5703(6) 0.5161(2) 0.3608(5) 0.082(3) Uani 1 1 d . . . H12A H 0.5322 0.4964 0.3337 0.099 Uiso 1 1 calc R . . H12B H 0.6202 0.5315 0.3351 0.099 Uiso 1 1 calc R . . C121 C 0.6268(6) 0.4914(3) 0.4108(4) 0.077(3) Uani 1 1 d . . . H12C H 0.5758 0.4782 0.4382 0.093 Uiso 1 1 calc R . . H12D H 0.6672 0.5114 0.4361 0.093 Uiso 1 1 calc R . . B111 B 0.3436(5) 0.4350(2) 0.4224(3) 0.0499(16) Uani 1 1 d . . . H111 H 0.4163 0.4480 0.4427 0.060 Uiso 1 1 calc R . . C114 C 1.0032(6) 0.5561(3) 0.3538(5) 0.096(3) Uani 1 1 d . . . H11G H 1.0506 0.5661 0.3221 0.144 Uiso 1 1 calc R . . H11H H 1.0415 0.5415 0.3865 0.144 Uiso 1 1 calc R . . H11I H 0.9669 0.5802 0.3716 0.144 Uiso 1 1 calc R . . C10 C 0.7047(8) 0.1565(4) 0.1126(4) 0.106(3) Uani 1 1 d . . . H10F H 0.7321 0.1523 0.0704 0.128 Uiso 1 1 calc R . . H10G H 0.6333 0.1463 0.1124 0.128 Uiso 1 1 calc R . . C123 C 0.4940(8) 0.5483(3) 0.3903(7) 0.127(5) Uani 1 1 d . . . H12E H 0.4473 0.5329 0.4182 0.153 Uiso 1 1 calc R . . H12F H 0.5330 0.5688 0.4156 0.153 Uiso 1 1 calc R . . C141 C 0.6357(6) 0.4238(2) 0.3512(3) 0.0669(19) Uani 1 1 d . . . H14A H 0.6819 0.4019 0.3359 0.100 Uiso 1 1 calc R . . H14B H 0.6008 0.4372 0.3161 0.100 Uiso 1 1 calc R . . H14C H 0.5850 0.4111 0.3786 0.100 Uiso 1 1 calc R . . C131 C 0.7629(8) 0.4318(4) 0.4431(4) 0.109(4) Uani 1 1 d D . . H13A H 0.8175 0.4152 0.4231 0.130 Uiso 1 1 calc R . . H13B H 0.7966 0.4531 0.4697 0.130 Uiso 1 1 calc R . . C133 C 0.7768(8) 0.3857(3) 0.5309(5) 0.097(3) Uani 1 1 d U . . H13C H 0.8140 0.4097 0.5498 0.116 Uiso 1 1 calc R . . H13D H 0.7323 0.3740 0.5636 0.116 Uiso 1 1 calc R . . C132 C 0.7062(11) 0.4042(4) 0.4820(6) 0.132(4) Uani 1 1 d DU . . H13E H 0.6756 0.3813 0.4569 0.158 Uiso 1 1 calc R . . H13F H 0.6501 0.4200 0.5020 0.158 Uiso 1 1 calc R . . C124 C 0.4320(9) 0.5716(3) 0.3429(8) 0.148(6) Uani 1 1 d . . . H12G H 0.3860 0.5913 0.3637 0.223 Uiso 1 1 calc R . . H12H H 0.3918 0.5516 0.3184 0.223 Uiso 1 1 calc R . . H12I H 0.4778 0.5874 0.3155 0.223 Uiso 1 1 calc R . . C134 C 0.8535(10) 0.3533(4) 0.5175(5) 0.124(4) Uani 1 1 d . . . H13G H 0.8882 0.3450 0.5560 0.186 Uiso 1 1 calc R . . H13H H 0.9037 0.3645 0.4884 0.186 Uiso 1 1 calc R . . H13I H 0.8199 0.3286 0.4992 0.186 Uiso 1 1 calc R . . Cl3 Cl 0.4216(4) 0.17465(15) 0.2028(2) 0.1728(15) Uani 1 1 d . . . C30 C 0.5000 0.2049(5) 0.2500 0.122(6) Uani 1 2 d S . . H30A H 0.4571 0.2232 0.2762 0.146 Uiso 0.50 1 calc PR . . H30B H 0.5429 0.2232 0.2238 0.146 Uiso 0.50 1 calc PR . . 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 Pt1 0.02505(13) 0.02489(13) 0.02551(13) 0.000 -0.00181(9) 0.000 Se1 0.0270(2) 0.0333(3) 0.0350(3) -0.00667(19) 0.00083(19) 0.00031(18) Ge1 0.0296(3) 0.0291(3) 0.0325(3) -0.0028(2) -0.0024(2) -0.00096(19) P1 0.0308(6) 0.0288(6) 0.0292(6) -0.0032(5) -0.0030(5) 0.0018(5) C2 0.054(5) 0.026(3) 0.039(4) 0.000 -0.001(3) 0.000 C1 0.040(3) 0.034(3) 0.035(3) -0.002(2) -0.005(2) 0.005(2) C101 0.030(2) 0.032(2) 0.030(2) -0.0009(19) 0.0010(19) -0.0018(19) C105 0.049(3) 0.047(3) 0.045(3) -0.014(3) -0.003(2) -0.001(3) C104 0.047(3) 0.051(3) 0.033(3) -0.007(2) -0.007(2) -0.007(3) C102 0.053(3) 0.037(3) 0.037(3) -0.004(2) -0.006(2) 0.003(2) C106 0.042(3) 0.040(3) 0.041(3) -0.007(2) -0.006(2) 0.004(2) B101 0.030(3) 0.044(3) 0.045(3) -0.008(3) 0.001(2) -0.003(2) B103 0.045(3) 0.038(3) 0.049(4) -0.014(3) 0.002(3) -0.006(3) C103 0.058(4) 0.046(3) 0.041(3) -0.003(2) -0.015(3) 0.006(3) B102 0.034(3) 0.033(3) 0.050(3) 0.001(3) 0.000(3) 0.001(2) C201 0.031(2) 0.033(3) 0.042(3) -0.002(2) -0.003(2) 0.004(2) C205 0.031(3) 0.051(3) 0.084(5) -0.019(3) -0.012(3) 0.004(3) C206 0.031(3) 0.049(3) 0.054(3) -0.014(3) -0.004(2) 0.008(2) B110 0.032(3) 0.042(4) 0.072(5) -0.012(3) -0.011(3) 0.006(3) B105 0.040(3) 0.032(3) 0.061(4) -0.002(3) -0.017(3) 0.002(3) C202 0.043(3) 0.058(4) 0.051(3) -0.013(3) 0.005(3) -0.008(3) B104 0.057(4) 0.051(4) 0.033(3) 0.002(3) -0.007(3) -0.007(3) B107 0.039(3) 0.035(3) 0.060(4) -0.016(3) 0.001(3) -0.010(3) B108 0.057(4) 0.061(4) 0.038(3) -0.014(3) -0.009(3) -0.012(3) B106 0.035(3) 0.038(3) 0.056(4) -0.004(3) 0.002(3) -0.004(3) B109 0.053(4) 0.050(4) 0.059(4) 0.002(3) -0.027(3) -0.005(3) C203 0.048(4) 0.087(5) 0.072(5) -0.017(4) 0.024(3) -0.015(4) C204 0.032(3) 0.060(4) 0.101(6) -0.010(4) 0.012(3) -0.004(3) Cl1 0.0992(16) 0.1125(17) 0.0651(12) 0.0177(12) -0.0212(11) -0.0120(13) Cl2 0.1110(19) 0.0812(15) 0.145(2) -0.0362(15) -0.0505(17) 0.0023(13) N1 0.079(4) 0.054(3) 0.050(3) -0.022(2) 0.008(3) -0.024(3) C111 0.050(3) 0.047(3) 0.055(3) -0.014(3) 0.006(3) -0.001(3) C112 0.049(3) 0.048(3) 0.070(4) -0.017(3) -0.002(3) -0.001(3) C113 0.044(4) 0.069(5) 0.106(6) -0.031(4) 0.018(4) -0.005(3) C122 0.059(4) 0.057(4) 0.130(8) -0.049(5) 0.050(5) -0.020(4) C121 0.077(5) 0.081(5) 0.074(5) -0.039(4) 0.039(4) -0.038(4) B111 0.040(3) 0.050(4) 0.059(4) -0.012(3) -0.013(3) -0.007(3) C114 0.053(4) 0.076(5) 0.158(9) -0.035(6) 0.011(5) -0.009(4) C10 0.111(7) 0.134(9) 0.074(6) -0.029(6) -0.022(5) -0.021(7) C123 0.093(7) 0.052(5) 0.238(14) -0.053(7) 0.100(8) -0.018(5) C141 0.085(5) 0.054(4) 0.062(4) -0.022(3) 0.004(4) -0.028(4) C131 0.125(8) 0.153(9) 0.048(4) -0.022(5) -0.005(5) -0.074(7) C133 0.114(7) 0.086(6) 0.090(6) -0.002(5) -0.003(5) -0.002(6) C132 0.168(11) 0.110(8) 0.117(9) 0.010(7) -0.030(8) -0.019(8) C124 0.109(8) 0.049(5) 0.289(18) 0.002(8) 0.110(10) 0.006(5) C134 0.151(10) 0.128(9) 0.094(7) 0.017(7) 0.024(7) 0.036(8) Cl3 0.180(4) 0.153(3) 0.186(4) -0.022(3) 0.014(3) 0.006(3) C30 0.160(15) 0.073(9) 0.132(13) 0.000 0.050(12) 0.000 _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 Pt1 P1 2.2552(12) . ? Pt1 P1 2.2552(12) 2 ? Pt1 Se1 2.4885(5) . ? Pt1 Se1 2.4885(5) 2 ? Se1 Ge1 2.2807(7) . ? Ge1 B103 2.102(6) . ? Ge1 B102 2.103(6) . ? Ge1 B101 2.108(6) . ? Ge1 B104 2.115(6) . ? Ge1 B105 2.115(6) . ? P1 C201 1.813(5) . ? P1 C101 1.815(5) . ? P1 C1 1.816(5) . ? C2 C1 1.529(6) . ? C2 C1 1.529(6) 2 ? C101 C102 1.376(7) . ? C101 C106 1.388(7) . ? C105 C104 1.378(8) . ? C105 C106 1.383(7) . ? C104 C103 1.367(8) . ? C102 C103 1.388(7) . ? B101 B110 1.757(9) . ? B101 B106 1.759(8) . ? B101 B102 1.879(9) . ? B101 B105 1.889(9) . ? B103 B108 1.765(10) . ? B103 B107 1.774(9) . ? B103 B104 1.872(10) . ? B103 B102 1.886(9) . ? B102 B106 1.758(8) . ? B102 B107 1.769(9) . ? C201 C206 1.393(7) . ? C201 C202 1.383(8) . ? C205 C204 1.371(10) . ? C205 C206 1.385(8) . ? B110 B105 1.755(9) . ? B110 B106 1.774(9) . ? B110 B109 1.781(11) . ? B110 B111 1.776(9) . ? B105 B109 1.756(9) . ? B105 B104 1.866(10) . ? C202 C203 1.384(8) . ? B104 B108 1.744(9) . ? B104 B109 1.743(10) . ? B107 B111 1.766(10) . ? B107 B106 1.782(9) . ? B107 B108 1.782(10) . ? B108 B109 1.749(11) . ? B108 B111 1.762(10) . ? B106 B111 1.767(10) . ? B109 B111 1.768(10) . ? C203 C204 1.374(10) . ? Cl1 C10 1.696(11) . ? Cl2 C10 1.742(11) . ? N1 C121 1.484(10) . ? N1 C111 1.497(8) . ? N1 C141 1.516(7) . ? N1 C131 1.641(12) . ? C111 C112 1.510(8) . ? C112 C113 1.500(10) . ? C113 C114 1.520(10) . ? C122 C121 1.492(12) . ? C122 C123 1.532(10) . ? C123 C124 1.468(18) . ? C131 C132 1.396(12) . ? C133 C134 1.439(13) . ? C133 C132 1.487(14) . ? Cl3 C30 1.696(9) . ? C30 Cl3 1.696(9) 2_655 ? 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 P1 Pt1 P1 91.51(6) . 2 ? P1 Pt1 Se1 172.30(3) . . ? P1 Pt1 Se1 89.49(3) 2 . ? P1 Pt1 Se1 89.49(3) . 2 ? P1 Pt1 Se1 172.30(3) 2 2 ? Se1 Pt1 Se1 90.54(2) . 2 ? Ge1 Se1 Pt1 96.55(2) . . ? B103 Ge1 B102 53.3(3) . . ? B103 Ge1 B101 92.6(2) . . ? B102 Ge1 B101 53.0(2) . . ? B103 Ge1 B104 52.7(3) . . ? B102 Ge1 B104 92.1(3) . . ? B101 Ge1 B104 92.0(3) . . ? B103 Ge1 B105 92.0(3) . . ? B102 Ge1 B105 92.3(2) . . ? B101 Ge1 B105 53.1(3) . . ? B104 Ge1 B105 52.4(3) . . ? B103 Ge1 Se1 124.58(18) . . ? B102 Ge1 Se1 133.85(17) . . ? B101 Ge1 Se1 138.54(17) . . ? B104 Ge1 Se1 123.8(2) . . ? B105 Ge1 Se1 131.60(17) . . ? C201 P1 C101 106.2(2) . . ? C201 P1 C1 102.6(2) . . ? C101 P1 C1 105.5(2) . . ? C201 P1 Pt1 111.62(17) . . ? C101 P1 Pt1 118.28(16) . . ? C1 P1 Pt1 111.30(17) . . ? C1 C2 C1 116.7(6) . 2 ? C2 C1 P1 116.0(3) . . ? C102 C101 C106 118.8(5) . . ? C102 C101 P1 119.6(4) . . ? C106 C101 P1 121.6(4) . . ? C104 C105 C106 120.1(5) . . ? C103 C104 C105 120.1(5) . . ? C101 C102 C103 120.8(5) . . ? C105 C106 C101 120.3(5) . . ? B110 B101 B106 60.6(4) . . ? B110 B101 B102 106.3(4) . . ? B106 B101 B102 57.7(3) . . ? B110 B101 B105 57.4(4) . . ? B106 B101 B105 106.0(4) . . ? B102 B101 B105 107.7(4) . . ? B110 B101 Ge1 112.4(4) . . ? B106 B101 Ge1 112.3(4) . . ? B102 B101 Ge1 63.3(3) . . ? B105 B101 Ge1 63.6(3) . . ? B108 B103 B107 60.5(4) . . ? B108 B103 B104 57.2(4) . . ? B107 B103 B104 106.1(5) . . ? B108 B103 B102 105.9(4) . . ? B107 B103 B102 57.7(3) . . ? B104 B103 B102 107.9(4) . . ? B108 B103 Ge1 112.4(4) . . ? B107 B103 Ge1 112.6(4) . . ? B104 B103 Ge1 64.0(3) . . ? B102 B103 Ge1 63.4(3) . . ? C104 C103 C102 119.9(5) . . ? B106 B102 B107 60.7(4) . . ? B106 B102 B103 106.4(4) . . ? B107 B102 B103 58.0(3) . . ? B106 B102 B101 57.7(3) . . ? B107 B102 B101 106.7(4) . . ? B103 B102 B101 108.0(4) . . ? B106 B102 Ge1 112.6(4) . . ? B107 B102 Ge1 112.8(4) . . ? B103 B102 Ge1 63.4(3) . . ? B101 B102 Ge1 63.6(3) . . ? C206 C201 C202 119.3(5) . . ? C206 C201 P1 118.3(4) . . ? C202 C201 P1 122.3(4) . . ? C204 C205 C206 120.3(6) . . ? C201 C206 C205 119.8(6) . . ? B105 B110 B101 65.1(4) . . ? B105 B110 B106 111.3(4) . . ? B101 B110 B106 59.8(4) . . ? B105 B110 B109 59.5(4) . . ? B101 B110 B109 111.2(5) . . ? B106 B110 B109 107.6(5) . . ? B105 B110 B111 109.1(5) . . ? B101 B110 B111 109.3(5) . . ? B106 B110 B111 59.7(4) . . ? B109 B110 B111 59.6(4) . . ? B109 B105 B110 60.9(4) . . ? B109 B105 B104 57.4(4) . . ? B110 B105 B104 106.5(5) . . ? B109 B105 B101 106.4(4) . . ? B110 B105 B101 57.5(4) . . ? B104 B105 B101 108.0(4) . . ? B109 B105 Ge1 112.4(4) . . ? B110 B105 Ge1 112.2(4) . . ? B104 B105 Ge1 63.8(3) . . ? B101 B105 Ge1 63.2(3) . . ? C203 C202 C201 120.2(6) . . ? B108 B104 B109 60.2(4) . . ? B108 B104 B105 106.6(5) . . ? B109 B104 B105 58.1(4) . . ? B108 B104 B103 58.3(4) . . ? B109 B104 B103 106.8(5) . . ? B105 B104 B103 108.5(4) . . ? B108 B104 Ge1 112.7(4) . . ? B109 B104 Ge1 112.9(4) . . ? B105 B104 Ge1 63.8(3) . . ? B103 B104 Ge1 63.3(3) . . ? B102 B107 B111 108.8(4) . . ? B102 B107 B103 64.3(4) . . ? B111 B107 B103 108.8(5) . . ? B102 B107 B106 59.3(3) . . ? B111 B107 B106 59.7(4) . . ? B103 B107 B106 110.3(4) . . ? B102 B107 B108 110.3(4) . . ? B111 B107 B108 59.5(4) . . ? B103 B107 B108 59.5(4) . . ? B106 B107 B108 107.2(5) . . ? B104 B108 B109 59.8(4) . . ? B104 B108 B111 109.8(5) . . ? B109 B108 B111 60.5(4) . . ? B104 B108 B103 64.5(4) . . ? B109 B108 B103 111.4(4) . . ? B111 B108 B103 109.5(5) . . ? B104 B108 B107 111.5(4) . . ? B109 B108 B107 108.7(5) . . ? B111 B108 B107 59.8(4) . . ? B103 B108 B107 60.0(4) . . ? B101 B106 B102 64.6(3) . . ? B101 B106 B111 109.6(5) . . ? B102 B106 B111 109.3(5) . . ? B101 B106 B110 59.6(4) . . ? B102 B106 B110 111.0(4) . . ? B111 B106 B110 60.2(4) . . ? B101 B106 B107 111.5(4) . . ? B102 B106 B107 60.0(4) . . ? B111 B106 B107 59.7(4) . . ? B110 B106 B107 108.2(5) . . ? B104 B109 B108 59.9(4) . . ? B104 B109 B105 64.5(4) . . ? B108 B109 B105 111.4(5) . . ? B104 B109 B111 109.6(5) . . ? B108 B109 B111 60.1(4) . . ? B105 B109 B111 109.4(5) . . ? B104 B109 B110 110.9(5) . . ? B108 B109 B110 108.3(5) . . ? B105 B109 B110 59.5(4) . . ? B111 B109 B110 60.0(4) . . ? C204 C203 C202 120.2(6) . . ? C203 C204 C205 120.2(6) . . ? C121 N1 C111 112.4(5) . . ? C121 N1 C141 109.6(6) . . ? C111 N1 C141 107.4(5) . . ? C121 N1 C131 114.5(6) . . ? C111 N1 C131 105.4(5) . . ? C141 N1 C131 107.1(5) . . ? N1 C111 C112 114.9(5) . . ? C113 C112 C111 111.2(5) . . ? C112 C113 C114 111.6(7) . . ? C121 C122 C123 110.9(9) . . ? C122 C121 N1 115.4(6) . . ? B108 B111 B109 59.4(4) . . ? B108 B111 B106 108.7(5) . . ? B109 B111 B106 108.5(5) . . ? B108 B111 B107 60.7(4) . . ? B109 B111 B107 108.6(5) . . ? B106 B111 B107 60.6(4) . . ? B108 B111 B110 108.0(5) . . ? B109 B111 B110 60.3(4) . . ? B106 B111 B110 60.1(4) . . ? B107 B111 B110 108.8(4) . . ? Cl1 C10 Cl2 115.0(5) . . ? C124 C123 C122 112.9(11) . . ? C132 C131 N1 117.1(9) . . ? C134 C133 C132 123.2(10) . . ? C131 C132 C133 109.4(11) . . ? Cl3 C30 Cl3 112.8(9) . 2_655 ? _diffrn_measured_fraction_theta_max 0.987 _diffrn_reflns_theta_full 25.35 _diffrn_measured_fraction_theta_full 0.987 _refine_diff_density_max 1.134 _refine_diff_density_min -0.643 _refine_diff_density_rms 0.079