#------------------------------------------------------------------------------ #$Date: 2021-11-23 11:29:42 +0200 (Tue, 23 Nov 2021) $ #$Revision: 270824 $ #$URL: file:///home/coder/svn-repositories/cod/cif/1/56/53/1565347.cif $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/ # # All data on this site have been placed in the public domain by the # contributors. # data_1565347 loop_ _publ_author_name 'Berti, Beatrice' 'Bortoluzzi, Marco' 'Cesari, Cristiana' 'Femoni, Cristina' 'Iapalucci, Maria Carmela' 'Zacchini, Stefano' _publ_section_title ; Reactions of [Pt6(CO)6(SnX2)2(SnX3)4]4-- (X = Cl, Br) with Acids: Syntheses and molecular structures of [Pt12(CO)10(SnCl)2(SnCl2)4{Cl2Sn(\m-OH)SnCl2}2]2-- And [Pt7(CO)6(SnBr2)4{Br2Sn(\m-OH)SnBr2}{Br2Sn(\m-Br)SnBr2}]2-- Platinum carbonyl clusters decorated by Sn(II)-Fragments ; _journal_name_full 'Inorganica Chimica Acta' _journal_page_first 119432 _journal_paper_doi 10.1016/j.ica.2020.119432 _journal_volume 503 _journal_year 2020 _chemical_formula_sum 'C58 H42 Cl18 O12 P2 Pt12 Sn10' _chemical_formula_weight 5158.93 _space_group_crystal_system monoclinic _space_group_IT_number 15 _space_group_name_Hall '-C 2yc' _space_group_name_H-M_alt 'C 1 2/c 1' _atom_sites_solution_hydrogens geom _audit_creation_method SHELXL-2014/7 _cell_angle_alpha 90 _cell_angle_beta 95.259(2) _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 17.2741(5) _cell_length_b 20.8585(5) _cell_length_c 27.3924(8) _cell_measurement_reflns_used 9560 _cell_measurement_temperature 100(2) _cell_measurement_theta_max 28.812 _cell_measurement_theta_min 2.2155 _cell_volume 9828.3(5) _computing_cell_refinement 'APEX2 (Bruker AXS, 2006)' _computing_data_collection 'APEX2 (Bruker AXS, 2006)' _computing_data_reduction 'SAINT (Bruker AXS, 2004)' _computing_molecular_graphics 'SCHAKAL99 (Keller, 1999)' _computing_publication_material 'XCIF (Bruker AXS, 2001)' _computing_structure_refinement 'SHELXL-2014/7 (Sheldrick, 2014)' _computing_structure_solution 'SHELXL-2014/7 (Sheldrick, 2014)' _diffrn_ambient_temperature 100(2) _diffrn_measured_fraction_theta_full 0.999 _diffrn_measured_fraction_theta_max 0.999 _diffrn_measurement_device_type 'CCD area detector' _diffrn_measurement_method 'phi and omega scans' _diffrn_radiation_monochromator graphite _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0963 _diffrn_reflns_av_unetI/netI 0.0734 _diffrn_reflns_Laue_measured_fraction_full 0.999 _diffrn_reflns_Laue_measured_fraction_max 0.999 _diffrn_reflns_limit_h_max 22 _diffrn_reflns_limit_h_min -22 _diffrn_reflns_limit_k_max 26 _diffrn_reflns_limit_k_min -26 _diffrn_reflns_limit_l_max 34 _diffrn_reflns_limit_l_min -34 _diffrn_reflns_number 80522 _diffrn_reflns_point_group_measured_fraction_full 0.999 _diffrn_reflns_point_group_measured_fraction_max 0.999 _diffrn_reflns_theta_full 25.242 _diffrn_reflns_theta_max 27.000 _diffrn_reflns_theta_min 1.534 _exptl_absorpt_coefficient_mu 20.057 _exptl_absorpt_correction_T_max 0.1398 _exptl_absorpt_correction_T_min 0.0301 _exptl_absorpt_correction_type empirical _exptl_absorpt_process_details ; Data were corrected for Lorentz polarization and absorption effects (empirical absorption corrections SADABS). R(int) = 0.1797 (selected reflections only, before parameter refinement) R(int) = 0.0775 (selected reflections only, after parameter refinement) ; _exptl_crystal_colour black _exptl_crystal_density_diffrn 3.487 _exptl_crystal_description prism _exptl_crystal_F_000 9032 _exptl_crystal_size_max 0.220 _exptl_crystal_size_mid 0.180 _exptl_crystal_size_min 0.120 _refine_diff_density_max 3.153 _refine_diff_density_min -2.691 _refine_diff_density_rms 0.420 _refine_ls_extinction_coef . _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.036 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 506 _refine_ls_number_reflns 10727 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.036 _refine_ls_R_factor_all 0.0482 _refine_ls_R_factor_gt 0.0398 _refine_ls_shift/su_max 0.001 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.0517P)^2^+132.0481P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.1102 _refine_ls_wR_factor_ref 0.1173 _reflns_Friedel_coverage 0.000 _reflns_Friedel_fraction_full . _reflns_Friedel_fraction_max . _reflns_number_gt 9244 _reflns_number_total 10727 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file ICA-2020-503-119432.cif _cod_data_source_block 1 _cod_original_sg_symbol_H-M 'C 2/c' _cod_database_code 1565347 _shelx_shelxl_version_number 2014/7 _shelx_space_group_comment ; The symmetry employed for this shelxl refinement is uniquely defined by the following loop, which should always be used as a source of symmetry information in preference to the above space-group names. They are only intended as comments. ; _shelx_estimated_absorpt_t_min 0.096 _shelx_estimated_absorpt_t_max 0.197 _shelx_res_file ; c2c.res created by SHELXL-2014/7 TITL c2c in C2/c CELL 0.71073 17.2741 20.8585 27.3924 90.000 95.259 90.000 ZERR 4.00 0.0005 0.0005 0.0008 0.000 0.002 0.000 LATT 7 SYMM -X, Y, 0.5-Z SFAC C H O P Cl Sn Pt UNIT 232 168 48 8 72 40 48 omit 0 0 2 omit 0 0 4 omit 2 4 19 omit 7 9 27 omit -1 1 12 omit 1 1 10 omit 10 4 27 OMIT -3.00 54.00 L.S. 10 ACTA bond $h FMAP 2 PLAN 60 size 0.22 0.18 0.12 htab eqiv $1 -x+1/2, y-1/2, -z+1/2 htab o6 cl5_$1 conf TEMP -173 WGHT 0.051700 132.048096 FVAR 0.01218 PT1 7 0.000000 0.299906 0.250000 10.50000 0.01587 0.01061 = 0.01326 0.00000 0.00051 0.00000 PT2 7 0.072926 0.423459 0.242946 11.00000 0.01380 0.01153 = 0.01433 0.00072 0.00083 0.00029 PT3 7 0.000000 0.548832 0.250000 10.50000 0.02035 0.01023 = 0.01677 0.00000 -0.00066 0.00000 PT4 7 0.226394 0.410013 0.226837 11.00000 0.01488 0.01669 = 0.02197 0.00253 0.00262 0.00019 PT5 7 -0.155629 0.325683 0.212072 11.00000 0.01598 0.01385 = 0.01599 -0.00173 -0.00020 -0.00140 PT6 7 -0.031544 0.471460 0.169313 11.00000 0.01688 0.01199 = 0.01417 0.00090 0.00037 0.00072 PT7 7 0.110667 0.330845 0.180028 11.00000 0.01828 0.01528 = 0.01565 -0.00135 0.00240 0.00104 SN1 6 -0.039972 0.345252 0.156525 11.00000 0.01832 0.01258 = 0.01435 0.00003 0.00058 0.00004 SN2 6 0.125536 0.475681 0.163416 11.00000 0.01706 0.01851 = 0.01865 0.00486 0.00247 -0.00040 SN3 6 0.182217 0.468983 0.307736 11.00000 0.01641 0.02089 = 0.01926 -0.00061 -0.00014 -0.00462 SN4 6 0.276428 0.293280 0.217694 11.00000 0.02094 0.01831 = 0.02962 0.00037 0.00232 0.00348 SN5 6 0.098240 0.211634 0.231509 11.00000 0.02261 0.01294 = 0.02560 -0.00167 0.00389 0.00255 CL1 5 -0.077187 0.314539 0.074686 11.00000 0.03877 0.02886 = 0.01609 -0.00613 -0.00284 0.00044 CL2 5 0.171921 0.582207 0.166885 11.00000 0.02815 0.02111 = 0.03278 0.00674 0.00319 -0.00481 CL3 5 0.145490 0.459162 0.079512 11.00000 0.03958 0.02940 = 0.02395 0.00239 0.01127 0.00029 CL4 5 0.259620 0.443213 0.380763 11.00000 0.03200 0.02953 = 0.02524 -0.00057 -0.00823 0.00079 CL5 5 0.218921 0.578580 0.307469 11.00000 0.05382 0.03090 = 0.03669 0.00767 -0.00928 -0.02432 CL6 5 0.382052 0.256219 0.270383 11.00000 0.02882 0.03452 = 0.04451 -0.00714 -0.00970 0.01068 CL7 5 0.330556 0.270019 0.143850 11.00000 0.04374 0.05007 = 0.04017 0.01099 0.01908 0.01910 CL8 5 0.115570 0.129288 0.288992 11.00000 0.05103 0.02995 = 0.05978 0.02425 0.02116 0.01821 CL9 5 0.061823 0.151097 0.160598 11.00000 0.03904 0.03310 = 0.04558 -0.02308 0.00808 -0.00700 C1 1 0.316744 0.455276 0.217346 11.00000 0.02265 0.02383 = 0.04594 0.00474 0.01192 0.00813 C2 1 0.019146 0.606993 0.303785 11.00000 0.03711 0.01010 = 0.03635 0.00359 0.00428 0.00098 C3 1 -0.058755 0.491672 0.102789 11.00000 0.03321 0.01499 = 0.00955 -0.00280 0.00039 0.00063 C4 1 -0.220181 0.282996 0.163109 11.00000 0.01808 0.02137 = 0.03109 -0.00523 -0.00073 -0.00361 C5 1 0.131182 0.295212 0.119051 11.00000 0.01892 0.01686 = 0.02403 -0.00669 0.00905 0.00471 O1 3 0.371531 0.483687 0.211101 11.00000 0.02278 0.03761 = 0.10824 0.00035 0.02342 -0.00991 O2 3 0.028253 0.646026 0.331982 11.00000 0.05116 0.01856 = 0.04185 -0.00909 0.00287 -0.00849 O3 3 -0.075978 0.504234 0.062769 11.00000 0.03405 0.04225 = 0.02341 0.01640 -0.00915 -0.00796 O4 3 -0.254697 0.257193 0.133078 11.00000 0.03159 0.04031 = 0.03166 -0.00832 -0.00995 -0.00918 O5 3 0.141373 0.275280 0.081767 11.00000 0.04002 0.03067 = 0.02222 -0.00450 0.01005 0.00873 O6 3 0.215701 0.208390 0.221106 11.00000 0.02519 0.01881 = 0.03599 -0.00380 0.00061 0.00605 AFIX 43 H6 2 0.241147 0.168424 0.217961 11.00000 -1.20000 AFIX 0 P1 4 1.001704 0.145703 0.966842 11.00000 0.02361 0.01566 = 0.01749 0.00101 -0.00145 -0.00058 C101 1 1.096056 0.131574 0.997243 11.00000 0.01966 0.01795 = 0.02843 0.00050 0.00132 0.00072 C102 1 1.104537 0.110531 1.046037 11.00000 0.02058 0.02688 = 0.02110 0.00924 0.00184 0.00246 AFIX 43 H102 2 1.059985 0.100794 1.062570 11.00000 -1.20000 AFIX 0 C103 1 1.178570 0.103996 1.070097 11.00000 0.02841 0.03705 = 0.03397 0.00361 -0.00586 0.00810 AFIX 43 H103 2 1.184936 0.090070 1.103242 11.00000 -1.20000 AFIX 0 C104 1 1.242999 0.117956 1.045354 11.00000 0.03005 0.03138 = 0.03349 -0.00547 -0.00448 0.00333 AFIX 43 H104 2 1.293508 0.113323 1.061850 11.00000 -1.20000 AFIX 0 C105 1 1.235391 0.138188 0.997851 11.00000 0.02432 0.03354 = 0.04345 0.00103 0.00510 0.00024 AFIX 43 H105 2 1.280489 0.147769 0.981816 11.00000 -1.20000 AFIX 0 C106 1 1.161131 0.145047 0.972242 11.00000 0.03265 0.02658 = 0.02679 -0.00160 0.00885 -0.00217 AFIX 43 H106 2 1.155559 0.158442 0.938958 11.00000 -1.20000 AFIX 0 C108 1 0.913427 0.148174 1.045950 11.00000 0.02711 0.01792 = 0.03587 -0.00657 0.00834 0.00341 AFIX 43 H108 2 0.944052 0.184435 1.056118 11.00000 -1.20000 AFIX 0 C109 1 0.857061 0.127361 1.073842 11.00000 0.04338 0.02656 = 0.02340 -0.00324 0.01173 0.00387 AFIX 43 H109 2 0.850420 0.147809 1.104165 11.00000 -1.20000 AFIX 0 C110 1 0.809250 0.076424 1.058204 11.00000 0.03656 0.02372 = 0.03153 0.00627 0.01138 0.00670 AFIX 43 H110 2 0.769595 0.062469 1.077586 11.00000 -1.20000 AFIX 0 C111 1 0.819661 0.045486 1.013546 11.00000 0.02746 0.02704 = 0.04023 0.00231 -0.00252 -0.00278 AFIX 43 H111 2 0.786070 0.011517 1.002182 11.00000 -1.20000 AFIX 0 C112 1 0.878512 0.064705 0.986638 11.00000 0.02363 0.02314 = 0.03031 0.00037 0.00140 0.00107 AFIX 43 H112 2 0.887099 0.043017 0.957118 11.00000 -1.20000 AFIX 0 C113 1 0.994644 0.104242 0.909195 11.00000 0.02162 0.01846 = 0.02750 0.00373 0.00260 -0.00345 C114 1 0.960850 0.131222 0.866566 11.00000 0.03064 0.02562 = 0.02281 -0.00225 -0.00151 0.00263 AFIX 43 H114 2 0.944798 0.174801 0.865674 11.00000 -1.20000 AFIX 0 C115 1 0.950646 0.092345 0.824102 11.00000 0.04481 0.04593 = 0.01046 -0.00623 0.00016 0.00942 AFIX 43 H115 2 0.928432 0.110155 0.794108 11.00000 -1.20000 AFIX 0 C117 1 1.008050 0.004139 0.867824 11.00000 0.04652 0.01888 = 0.02982 -0.00968 0.00131 0.00218 AFIX 43 H117 2 1.024691 -0.039272 0.867864 11.00000 -1.20000 AFIX 0 C118 1 1.020484 0.039535 0.909919 11.00000 0.03388 0.01809 = 0.02911 0.00486 0.00343 0.00718 AFIX 43 H118 2 1.045769 0.021278 0.938901 11.00000 -1.20000 AFIX 0 C119 1 0.985823 0.230884 0.958547 11.00000 0.02279 0.01444 = 0.03469 -0.00283 0.00013 0.00390 C120 1 1.044994 0.274206 0.968451 11.00000 0.02925 0.02245 = 0.02126 0.00585 -0.00436 -0.00169 AFIX 43 H120 2 1.096396 0.260146 0.978224 11.00000 -1.20000 AFIX 0 C121 1 0.926402 0.116753 1.002785 11.00000 0.02119 0.02458 = 0.01118 0.00267 -0.00036 0.00431 C122 1 1.027712 0.339710 0.963788 11.00000 0.03919 0.01707 = 0.03284 0.00610 0.00075 -0.00654 AFIX 43 H122 2 1.067663 0.370520 0.970891 11.00000 -1.20000 AFIX 0 C123 1 0.952745 0.359897 0.948889 11.00000 0.03742 0.02157 = 0.03019 0.00539 -0.00003 0.00153 AFIX 43 H123 2 0.941969 0.404352 0.944940 11.00000 -1.20000 AFIX 0 C124 1 0.894492 0.316259 0.939890 11.00000 0.03715 0.02097 = 0.02179 0.00817 -0.00652 0.00449 AFIX 43 H124 2 0.842982 0.330270 0.930381 11.00000 -1.20000 AFIX 0 C125 1 0.910735 0.251003 0.944683 11.00000 0.02310 0.02422 = 0.02595 -0.00126 -0.01056 -0.00088 AFIX 43 H125 2 0.870308 0.220400 0.938439 11.00000 -1.20000 AFIX 0 C126 1 0.972401 0.029752 0.825954 11.00000 0.03334 0.03331 = 0.02051 -0.00682 0.00761 0.00225 AFIX 43 H126 2 0.962611 0.003562 0.797689 11.00000 -1.20000 AFIX 0 HKLF 4 REM c2c in C2/c REM R1 = 0.0398 for 9244 Fo > 4sig(Fo) and 0.0482 for all 10727 data REM 506 parameters refined using 0 restraints END WGHT 0.0517 132.0475 REM Instructions for potential hydrogen bonds HTAB O6 Cl5_$1 EQIV $2 x+1, y, z+1 HTAB C102 Cl9_$2 EQIV $3 -x+3/2, -y+1/2, -z+1 HTAB C106 Cl7_$3 HTAB C108 Cl1_$2 EQIV $4 x+1/2, -y+1/2, z+1/2 HTAB C112 Cl4_$4 REM Highest difference peak 3.153, deepest hole -2.691, 1-sigma level 0.420 Q1 1 -0.0222 0.4439 0.2012 11.00000 0.05 3.15 Q2 1 0.0046 0.4666 0.2069 11.00000 0.05 3.11 Q3 1 -0.0436 0.4867 0.1991 11.00000 0.05 2.98 Q4 1 -0.0520 0.4687 0.2017 11.00000 0.05 2.95 Q5 1 0.1994 0.4172 0.2570 11.00000 0.05 2.62 Q6 1 0.1236 0.3165 0.1512 11.00000 0.05 2.54 Q7 1 -0.0098 0.4718 0.1381 11.00000 0.05 2.41 Q8 1 0.0391 0.5311 0.2897 11.00000 0.05 2.35 Q9 1 -0.1463 0.3400 0.1827 11.00000 0.05 2.29 Q10 1 0.1413 0.4276 0.2400 11.00000 0.05 2.28 Q11 1 0.1087 0.4172 0.2139 11.00000 0.05 2.27 Q12 1 0.1520 0.4725 0.3401 11.00000 0.05 2.26 Q13 1 0.0539 0.4202 0.2710 11.00000 0.05 2.24 Q14 1 0.0000 0.3631 0.2500 10.50000 0.05 2.22 Q15 1 0.2229 0.4706 0.2702 11.00000 0.05 2.20 Q16 1 0.0895 0.4124 0.2172 11.00000 0.05 2.19 Q17 1 0.2466 0.3557 0.2295 11.00000 0.05 2.17 Q18 1 0.0448 0.3763 0.2409 11.00000 0.05 2.14 Q19 1 -0.1694 0.3409 0.2435 11.00000 0.05 2.14 Q20 1 -0.1489 0.3468 0.2508 11.00000 0.05 2.08 Q21 1 0.0885 0.4379 0.2194 11.00000 0.05 2.06 Q22 1 0.0773 0.2585 0.2319 11.00000 0.05 2.06 Q23 1 -0.1359 0.3031 0.2482 11.00000 0.05 2.06 Q24 1 0.0880 0.3221 0.2095 11.00000 0.05 2.05 Q25 1 0.0361 0.4418 0.2032 11.00000 0.05 2.03 Q26 1 0.1409 0.4499 0.1290 11.00000 0.05 1.99 Q27 1 -0.0442 0.5015 0.1336 11.00000 0.05 1.99 Q28 1 -0.0263 0.5441 0.2802 11.00000 0.05 1.98 Q29 1 0.1238 0.3472 0.1514 11.00000 0.05 1.98 Q30 1 0.0003 0.5678 0.2794 11.00000 0.05 1.95 Q31 1 0.1101 0.4333 0.2803 11.00000 0.05 1.95 Q32 1 -0.0213 0.3011 0.2789 11.00000 0.05 1.94 Q33 1 -0.1203 0.2841 0.2084 11.00000 0.05 1.93 Q34 1 -0.1011 0.3085 0.2499 11.00000 0.05 1.92 Q35 1 0.1211 0.2978 0.2172 11.00000 0.05 1.89 Q36 1 0.0375 0.4708 0.2443 11.00000 0.05 1.86 Q37 1 -0.0212 0.2498 0.2506 11.00000 0.05 1.86 Q38 1 -0.1393 0.3124 0.1802 11.00000 0.05 1.85 Q39 1 0.0950 0.3918 0.1784 11.00000 0.05 1.84 Q40 1 0.2675 0.4167 0.1927 11.00000 0.05 1.83 Q41 1 0.1999 0.4868 0.2797 11.00000 0.05 1.79 Q42 1 0.0507 0.4558 0.2074 11.00000 0.05 1.78 Q43 1 -0.0028 0.3946 0.2072 11.00000 0.05 1.77 Q44 1 -0.0443 0.3075 0.1201 11.00000 0.05 1.77 Q45 1 -0.0450 0.3432 0.2570 11.00000 0.05 1.76 Q46 1 -0.0001 0.2507 0.2906 11.00000 0.05 1.75 Q47 1 0.1667 0.2829 0.1740 11.00000 0.05 1.71 Q48 1 0.0000 0.4854 0.2500 10.50000 0.05 1.69 Q49 1 0.0000 0.4215 0.2500 10.50000 0.05 1.68 Q50 1 0.2052 0.4267 0.1867 11.00000 0.05 1.67 Q51 1 -0.0194 0.3551 0.1265 11.00000 0.05 1.63 Q52 1 0.3161 0.2938 0.1783 11.00000 0.05 1.60 Q53 1 0.1044 0.2736 0.1801 11.00000 0.05 1.57 Q54 1 -0.0449 0.3339 0.1810 11.00000 0.05 1.57 Q55 1 0.0397 0.4700 0.1703 11.00000 0.05 1.57 Q56 1 0.0792 0.4266 0.1795 11.00000 0.05 1.54 Q57 1 0.2400 0.3990 0.1972 11.00000 0.05 1.52 Q58 1 0.2246 0.4575 0.3476 11.00000 0.05 1.51 Q59 1 0.1503 0.4424 0.2769 11.00000 0.05 1.48 Q60 1 -0.0621 0.4562 0.1316 11.00000 0.05 1.46 ; loop_ _space_group_symop_operation_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' 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_site_symmetry_order _atom_site_calc_flag _atom_site_refinement_flags_posn _atom_site_refinement_flags_adp _atom_site_refinement_flags_occupancy _atom_site_disorder_assembly _atom_site_disorder_group Pt1 Pt 0.0000 0.29991(2) 0.2500 0.01330(12) Uani 1 2 d S T P . . Pt2 Pt 0.07293(2) 0.42346(2) 0.24295(2) 0.01325(9) Uani 1 1 d . . . . . Pt3 Pt 0.0000 0.54883(2) 0.2500 0.01593(12) Uani 1 2 d S T P . . Pt4 Pt 0.22639(2) 0.41001(2) 0.22684(2) 0.01779(10) Uani 1 1 d . . . . . Pt5 Pt -0.15563(2) 0.32568(2) 0.21207(2) 0.01538(10) Uani 1 1 d . . . . . Pt6 Pt -0.03154(2) 0.47146(2) 0.16931(2) 0.01441(9) Uani 1 1 d . . . . . Pt7 Pt 0.11067(2) 0.33085(2) 0.18003(2) 0.01635(10) Uani 1 1 d . . . . . Sn1 Sn -0.03997(4) 0.34525(3) 0.15653(3) 0.01514(14) Uani 1 1 d . . . . . Sn2 Sn 0.12554(4) 0.47568(3) 0.16342(3) 0.01802(15) Uani 1 1 d . . . . . Sn3 Sn 0.18222(4) 0.46898(3) 0.30774(3) 0.01896(15) Uani 1 1 d . . . . . Sn4 Sn 0.27643(4) 0.29328(3) 0.21769(3) 0.02296(16) Uani 1 1 d . . . . . Sn5 Sn 0.09824(4) 0.21163(3) 0.23151(3) 0.02028(16) Uani 1 1 d . . . . . Cl1 Cl -0.07719(17) 0.31454(13) 0.07469(10) 0.0282(6) Uani 1 1 d . . . . . Cl2 Cl 0.17192(16) 0.58221(12) 0.16688(11) 0.0273(6) Uani 1 1 d . . . . . Cl3 Cl 0.14549(17) 0.45916(14) 0.07951(11) 0.0305(6) Uani 1 1 d . . . . . Cl4 Cl 0.25962(17) 0.44321(13) 0.38076(11) 0.0296(6) Uani 1 1 d . . . . . Cl5 Cl 0.2189(2) 0.57858(15) 0.30747(13) 0.0413(8) Uani 1 1 d . . . . . Cl6 Cl 0.38205(17) 0.25622(15) 0.27038(13) 0.0368(7) Uani 1 1 d . . . . . Cl7 Cl 0.3306(2) 0.27002(17) 0.14385(13) 0.0437(8) Uani 1 1 d . . . . . Cl8 Cl 0.1156(2) 0.12929(15) 0.28899(14) 0.0459(9) Uani 1 1 d . . . . . Cl9 Cl 0.06182(18) 0.15110(15) 0.16060(13) 0.0390(7) Uani 1 1 d . . . . . C1 C 0.3167(7) 0.4553(5) 0.2173(5) 0.030(3) Uani 1 1 d . . . . . C2 C 0.0191(7) 0.6070(5) 0.3038(5) 0.028(3) Uani 1 1 d . . . . . C3 C -0.0588(6) 0.4917(5) 0.1028(4) 0.019(2) Uani 1 1 d . . . . . C4 C -0.2202(6) 0.2830(5) 0.1631(4) 0.024(2) Uani 1 1 d . . . . . C5 C 0.1312(6) 0.2952(5) 0.1191(4) 0.019(2) Uani 1 1 d . . . . . O1 O 0.3715(5) 0.4837(4) 0.2111(5) 0.055(3) Uani 1 1 d . . . . . O2 O 0.0283(5) 0.6460(4) 0.3320(3) 0.037(2) Uani 1 1 d . . . . . O3 O -0.0760(5) 0.5042(4) 0.0628(3) 0.034(2) Uani 1 1 d . . . . . O4 O -0.2547(5) 0.2572(4) 0.1331(3) 0.035(2) Uani 1 1 d . . . . . O5 O 0.1414(5) 0.2753(4) 0.0818(3) 0.0305(18) Uani 1 1 d . . . . . O6 O 0.2157(4) 0.2084(3) 0.2211(3) 0.0268(17) Uani 1 1 d . . . . . H6 H 0.2411 0.1684 0.2180 0.032 Uiso 1 1 calc R U . . . P1 P 1.00170(16) 0.14570(12) 0.96684(10) 0.0191(5) Uani 1 1 d . . . . . C101 C 1.0961(6) 0.1316(5) 0.9972(4) 0.022(2) Uani 1 1 d . . . . . C102 C 1.1045(6) 0.1105(5) 1.0460(4) 0.023(2) Uani 1 1 d . . . . . H102 H 1.0600 0.1008 1.0626 0.027 Uiso 1 1 calc R U . . . C103 C 1.1786(7) 0.1040(6) 1.0701(5) 0.034(3) Uani 1 1 d . . . . . H103 H 1.1849 0.0901 1.1032 0.040 Uiso 1 1 calc R U . . . C104 C 1.2430(7) 0.1180(6) 1.0454(5) 0.032(3) Uani 1 1 d . . . . . H104 H 1.2935 0.1133 1.0619 0.039 Uiso 1 1 calc R U . . . C105 C 1.2354(7) 0.1382(6) 0.9979(5) 0.034(3) Uani 1 1 d . . . . . H105 H 1.2805 0.1478 0.9818 0.040 Uiso 1 1 calc R U . . . C106 C 1.1611(7) 0.1450(5) 0.9722(5) 0.028(2) Uani 1 1 d . . . . . H106 H 1.1556 0.1584 0.9390 0.034 Uiso 1 1 calc R U . . . C108 C 0.9134(6) 0.1482(5) 1.0460(5) 0.027(2) Uani 1 1 d . . . . . H108 H 0.9441 0.1844 1.0561 0.032 Uiso 1 1 calc R U . . . C109 C 0.8571(7) 0.1274(6) 1.0738(5) 0.031(3) Uani 1 1 d . . . . . H109 H 0.8504 0.1478 1.1042 0.037 Uiso 1 1 calc R U . . . C110 C 0.8092(7) 0.0764(5) 1.0582(5) 0.030(3) Uani 1 1 d . . . . . H110 H 0.7696 0.0625 1.0776 0.036 Uiso 1 1 calc R U . . . C111 C 0.8197(7) 0.0455(6) 1.0135(5) 0.032(3) Uani 1 1 d . . . . . H111 H 0.7861 0.0115 1.0022 0.038 Uiso 1 1 calc R U . . . C112 C 0.8785(6) 0.0647(5) 0.9866(5) 0.026(2) Uani 1 1 d . . . . . H112 H 0.8871 0.0430 0.9571 0.031 Uiso 1 1 calc R U . . . C113 C 0.9946(6) 0.1042(5) 0.9092(4) 0.023(2) Uani 1 1 d . . . . . C114 C 0.9609(7) 0.1312(5) 0.8666(4) 0.027(2) Uani 1 1 d . . . . . H114 H 0.9448 0.1748 0.8657 0.032 Uiso 1 1 calc R U . . . C115 C 0.9506(8) 0.0923(6) 0.8241(4) 0.034(3) Uani 1 1 d . . . . . H115 H 0.9284 0.1102 0.7941 0.041 Uiso 1 1 calc R U . . . C117 C 1.0080(7) 0.0041(5) 0.8678(5) 0.032(3) Uani 1 1 d . . . . . H117 H 1.0247 -0.0393 0.8679 0.038 Uiso 1 1 calc R U . . . C118 C 1.0205(7) 0.0395(5) 0.9099(5) 0.027(2) Uani 1 1 d . . . . . H118 H 1.0458 0.0213 0.9389 0.032 Uiso 1 1 calc R U . . . C119 C 0.9858(6) 0.2309(5) 0.9585(4) 0.024(2) Uani 1 1 d . . . . . C120 C 1.0450(7) 0.2742(5) 0.9685(4) 0.025(2) Uani 1 1 d . . . . . H120 H 1.0964 0.2601 0.9782 0.030 Uiso 1 1 calc R U . . . C121 C 0.9264(6) 0.1168(5) 1.0028(4) 0.019(2) Uani 1 1 d . . . . . C122 C 1.0277(7) 0.3397(5) 0.9638(5) 0.030(3) Uani 1 1 d . . . . . H122 H 1.0677 0.3705 0.9709 0.036 Uiso 1 1 calc R U . . . C123 C 0.9527(7) 0.3599(5) 0.9489(5) 0.030(3) Uani 1 1 d . . . . . H123 H 0.9420 0.4044 0.9449 0.036 Uiso 1 1 calc R U . . . C124 C 0.8945(7) 0.3163(5) 0.9399(4) 0.027(2) Uani 1 1 d . . . . . H124 H 0.8430 0.3303 0.9304 0.033 Uiso 1 1 calc R U . . . C125 C 0.9107(6) 0.2510(5) 0.9447(4) 0.025(2) Uani 1 1 d . . . . . H125 H 0.8703 0.2204 0.9384 0.030 Uiso 1 1 calc R U . . . C126 C 0.9724(7) 0.0298(6) 0.8260(4) 0.029(3) Uani 1 1 d . . . . . H126 H 0.9626 0.0036 0.7977 0.034 Uiso 1 1 calc R U . . . 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 0.0159(2) 0.0106(2) 0.0133(3) 0.000 0.00051(19) 0.000 Pt2 0.01380(18) 0.01153(17) 0.0143(2) 0.00072(14) 0.00083(14) 0.00029(13) Pt3 0.0204(3) 0.0102(2) 0.0168(3) 0.000 -0.0007(2) 0.000 Pt4 0.01488(19) 0.01669(18) 0.0220(2) 0.00253(15) 0.00262(15) 0.00019(14) Pt5 0.01598(18) 0.01385(18) 0.0160(2) -0.00173(14) -0.00020(14) -0.00140(13) Pt6 0.01688(19) 0.01199(17) 0.0142(2) 0.00090(14) 0.00037(14) 0.00072(13) Pt7 0.01828(19) 0.01528(18) 0.0157(2) -0.00135(14) 0.00240(15) 0.00104(14) Sn1 0.0183(3) 0.0126(3) 0.0144(3) 0.0000(3) 0.0006(2) 0.0000(2) Sn2 0.0171(3) 0.0185(3) 0.0186(4) 0.0049(3) 0.0025(3) -0.0004(3) Sn3 0.0164(3) 0.0209(3) 0.0193(4) -0.0006(3) -0.0001(3) -0.0046(3) Sn4 0.0209(4) 0.0183(3) 0.0296(4) 0.0004(3) 0.0023(3) 0.0035(3) Sn5 0.0226(3) 0.0129(3) 0.0256(4) -0.0017(3) 0.0039(3) 0.0025(3) Cl1 0.0388(15) 0.0289(13) 0.0161(13) -0.0061(11) -0.0028(11) 0.0004(12) Cl2 0.0282(14) 0.0211(12) 0.0328(16) 0.0067(11) 0.0032(11) -0.0048(10) Cl3 0.0396(16) 0.0294(14) 0.0239(15) 0.0024(11) 0.0113(12) 0.0003(12) Cl4 0.0320(14) 0.0295(13) 0.0252(15) -0.0006(12) -0.0082(11) 0.0008(11) Cl5 0.054(2) 0.0309(15) 0.0367(18) 0.0077(13) -0.0093(15) -0.0243(14) Cl6 0.0288(14) 0.0345(15) 0.0445(19) -0.0071(14) -0.0097(13) 0.0107(12) Cl7 0.0437(18) 0.0501(19) 0.0402(19) 0.0110(15) 0.0191(15) 0.0191(15) Cl8 0.051(2) 0.0299(15) 0.060(2) 0.0242(16) 0.0212(17) 0.0182(14) Cl9 0.0390(16) 0.0331(15) 0.046(2) -0.0231(14) 0.0081(14) -0.0070(13) C1 0.023(6) 0.024(5) 0.046(8) 0.005(5) 0.012(5) 0.008(5) C2 0.037(7) 0.010(5) 0.036(7) 0.004(5) 0.004(5) 0.001(4) C3 0.033(6) 0.015(4) 0.010(5) -0.003(4) 0.000(4) 0.001(4) C4 0.018(5) 0.021(5) 0.031(6) -0.005(5) -0.001(4) -0.004(4) C5 0.019(5) 0.017(5) 0.024(6) -0.007(4) 0.009(4) 0.005(4) O1 0.023(5) 0.038(5) 0.108(10) 0.000(6) 0.023(5) -0.010(4) O2 0.051(6) 0.019(4) 0.042(6) -0.009(4) 0.003(4) -0.008(4) O3 0.034(5) 0.042(5) 0.023(5) 0.016(4) -0.009(4) -0.008(4) O4 0.032(5) 0.040(5) 0.032(5) -0.008(4) -0.010(4) -0.009(4) O5 0.040(5) 0.031(4) 0.022(4) -0.005(4) 0.010(4) 0.009(4) O6 0.025(4) 0.019(4) 0.036(5) -0.004(3) 0.001(3) 0.006(3) P1 0.0236(13) 0.0157(12) 0.0175(14) 0.0010(10) -0.0015(10) -0.0006(10) C101 0.020(5) 0.018(5) 0.028(6) 0.000(4) 0.001(4) 0.001(4) C102 0.021(5) 0.027(5) 0.021(6) 0.009(5) 0.002(4) 0.002(4) C103 0.028(6) 0.037(7) 0.034(7) 0.004(6) -0.006(5) 0.008(5) C104 0.030(6) 0.031(6) 0.033(7) -0.005(5) -0.004(5) 0.003(5) C105 0.024(6) 0.034(6) 0.043(8) 0.001(6) 0.005(5) 0.000(5) C106 0.033(6) 0.027(6) 0.027(6) -0.002(5) 0.009(5) -0.002(5) C108 0.027(6) 0.018(5) 0.036(7) -0.007(5) 0.008(5) 0.003(4) C109 0.043(7) 0.027(6) 0.023(6) -0.003(5) 0.012(5) 0.004(5) C110 0.037(7) 0.024(5) 0.032(7) 0.006(5) 0.011(5) 0.007(5) C111 0.027(6) 0.027(6) 0.040(8) 0.002(5) -0.003(5) -0.003(5) C112 0.024(5) 0.023(5) 0.030(7) 0.000(5) 0.001(5) 0.001(4) C113 0.022(5) 0.018(5) 0.028(6) 0.004(4) 0.003(4) -0.003(4) C114 0.031(6) 0.026(5) 0.023(6) -0.002(5) -0.002(5) 0.003(5) C115 0.045(7) 0.046(7) 0.010(5) -0.006(5) 0.000(5) 0.009(6) C117 0.047(7) 0.019(5) 0.030(7) -0.010(5) 0.001(6) 0.002(5) C118 0.034(6) 0.018(5) 0.029(7) 0.005(5) 0.003(5) 0.007(4) C119 0.023(5) 0.014(5) 0.035(7) -0.003(5) 0.000(5) 0.004(4) C120 0.029(6) 0.022(5) 0.021(6) 0.006(4) -0.004(4) -0.002(4) C121 0.021(5) 0.025(5) 0.011(5) 0.003(4) 0.000(4) 0.004(4) C122 0.039(7) 0.017(5) 0.033(7) 0.006(5) 0.001(5) -0.007(5) C123 0.037(7) 0.022(5) 0.030(7) 0.005(5) 0.000(5) 0.002(5) C124 0.037(6) 0.021(5) 0.022(6) 0.008(5) -0.007(5) 0.004(5) C125 0.023(5) 0.024(5) 0.026(6) -0.001(5) -0.011(4) -0.001(4) C126 0.033(6) 0.033(6) 0.021(6) -0.007(5) 0.008(5) 0.002(5) loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' P P 0.1023 0.0942 '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' Sn Sn -0.6537 1.4246 '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' 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 Sn5 Pt1 Sn5 89.17(3) . 2 Sn5 Pt1 Sn1 100.10(2) . . Sn5 Pt1 Sn1 108.26(2) 2 . Sn5 Pt1 Sn1 108.25(2) . 2 Sn5 Pt1 Sn1 100.10(2) 2 2 Sn1 Pt1 Sn1 139.88(3) . 2 Sn5 Pt1 Pt5 132.74(2) . . Sn5 Pt1 Pt5 65.837(18) 2 . Sn1 Pt1 Pt5 56.490(16) . . Sn1 Pt1 Pt5 114.982(18) 2 . Sn5 Pt1 Pt5 65.834(18) . 2 Sn5 Pt1 Pt5 132.74(2) 2 2 Sn1 Pt1 Pt5 114.982(18) . 2 Sn1 Pt1 Pt5 56.492(16) 2 2 Pt5 Pt1 Pt5 158.20(2) . 2 Sn5 Pt1 Pt2 108.954(18) . . Sn5 Pt1 Pt2 161.53(2) 2 . Sn1 Pt1 Pt2 72.835(18) . . Sn1 Pt1 Pt2 71.447(18) 2 . Pt5 Pt1 Pt2 102.170(16) . . Pt5 Pt1 Pt2 56.706(12) 2 . Sn5 Pt1 Pt2 161.53(2) . 2 Sn5 Pt1 Pt2 108.955(18) 2 2 Sn1 Pt1 Pt2 71.449(18) . 2 Sn1 Pt1 Pt2 72.833(18) 2 2 Pt5 Pt1 Pt2 56.707(12) . 2 Pt5 Pt1 Pt2 102.170(16) 2 2 Pt2 Pt1 Pt2 53.248(16) . 2 Sn5 Pt1 Pt7 140.53(2) . 2 Sn5 Pt1 Pt7 62.926(18) 2 2 Sn1 Pt1 Pt7 114.400(18) . 2 Sn1 Pt1 Pt7 55.548(16) 2 2 Pt5 Pt1 Pt7 62.684(11) . 2 Pt5 Pt1 Pt7 112.012(13) 2 2 Pt2 Pt1 Pt7 99.433(16) . 2 Pt2 Pt1 Pt7 55.832(12) 2 2 Sn5 Pt1 Pt7 62.927(18) . . Sn5 Pt1 Pt7 140.53(2) 2 . Sn1 Pt1 Pt7 55.548(16) . . Sn1 Pt1 Pt7 114.401(18) 2 . Pt5 Pt1 Pt7 112.009(13) . . Pt5 Pt1 Pt7 62.683(11) 2 . Pt2 Pt1 Pt7 55.833(12) . . Pt2 Pt1 Pt7 99.434(16) 2 . Pt7 Pt1 Pt7 154.29(2) 2 . Pt2 Pt2 Sn3 123.04(3) 2 . Pt2 Pt2 Sn2 122.13(2) 2 . Sn3 Pt2 Sn2 97.22(2) . . Pt2 Pt2 Pt7 112.966(17) 2 . Sn3 Pt2 Pt7 118.97(2) . . Sn2 Pt2 Pt7 69.620(19) . . Pt2 Pt2 Pt5 114.281(16) 2 2 Sn3 Pt2 Pt5 69.656(19) . 2 Sn2 Pt2 Pt5 118.16(2) . 2 Pt7 Pt2 Pt5 66.812(14) . 2 Pt2 Pt2 Pt4 174.088(11) 2 . Sn3 Pt2 Pt4 60.241(19) . . Sn2 Pt2 Pt4 60.242(19) . . Pt7 Pt2 Pt4 62.084(14) . . Pt5 Pt2 Pt4 61.354(13) 2 . Pt2 Pt2 Pt6 62.315(16) 2 2 Sn3 Pt2 Pt6 60.734(19) . 2 Sn2 Pt2 Pt6 134.28(2) . 2 Pt7 Pt2 Pt6 155.566(18) . 2 Pt5 Pt2 Pt6 92.566(16) 2 2 Pt4 Pt2 Pt6 120.606(18) . 2 Pt2 Pt2 Pt6 61.927(15) 2 . Sn3 Pt2 Pt6 137.43(2) . . Sn2 Pt2 Pt6 60.363(18) . . Pt7 Pt2 Pt6 88.463(16) . . Pt5 Pt2 Pt6 151.864(18) 2 . Pt4 Pt2 Pt6 119.687(18) . . Pt6 Pt2 Pt6 107.460(17) 2 . Pt2 Pt2 Pt1 63.378(8) 2 . Sn3 Pt2 Pt1 124.41(2) . . Sn2 Pt2 Pt1 127.10(2) . . Pt7 Pt2 Pt1 62.426(12) . . Pt5 Pt2 Pt1 60.913(11) 2 . Pt4 Pt2 Pt1 110.750(15) . . Pt6 Pt2 Pt1 96.683(14) 2 . Pt6 Pt2 Pt1 96.460(13) . . Pt2 Pt2 Pt3 63.709(8) 2 . Sn3 Pt2 Pt3 85.397(18) . . Sn2 Pt2 Pt3 82.506(18) . . Pt7 Pt2 Pt3 144.329(17) . . Pt5 Pt2 Pt3 148.703(17) 2 . Pt4 Pt2 Pt3 122.159(15) . . Pt6 Pt2 Pt3 57.909(10) 2 . Pt6 Pt2 Pt3 57.807(10) . . Pt1 Pt2 Pt3 127.087(14) . . C2 Pt3 C2 101.3(7) . 2 C2 Pt3 Pt6 176.4(3) . . C2 Pt3 Pt6 75.3(3) 2 . C2 Pt3 Pt6 75.3(3) . 2 C2 Pt3 Pt6 176.4(3) 2 2 Pt6 Pt3 Pt6 108.15(2) . 2 C2 Pt3 Pt2 124.2(3) . 2 C2 Pt3 Pt2 125.0(3) 2 2 Pt6 Pt3 Pt2 58.148(14) . 2 Pt6 Pt3 Pt2 58.376(14) 2 2 C2 Pt3 Pt2 125.0(3) . . C2 Pt3 Pt2 124.2(3) 2 . Pt6 Pt3 Pt2 58.377(14) . . Pt6 Pt3 Pt2 58.145(14) 2 . Pt2 Pt3 Pt2 52.581(16) 2 . C1 Pt4 Sn4 99.8(3) . . C1 Pt4 Sn3 100.8(4) . . Sn4 Pt4 Sn3 128.70(3) . . C1 Pt4 Sn2 98.7(4) . . Sn4 Pt4 Sn2 127.54(3) . . Sn3 Pt4 Sn2 94.71(2) . . C1 Pt4 Pt2 143.7(3) . . Sn4 Pt4 Pt2 116.46(2) . . Sn3 Pt4 Pt2 58.131(18) . . Sn2 Pt4 Pt2 58.548(18) . . C1 Pt4 Pt5 145.4(4) . 2 Sn4 Pt4 Pt5 68.60(2) . 2 Sn3 Pt4 Pt5 67.840(19) . 2 Sn2 Pt4 Pt5 114.30(2) . 2 Pt2 Pt4 Pt5 58.935(13) . 2 C1 Pt4 Pt7 143.5(4) . . Sn4 Pt4 Pt7 68.60(2) . . Sn3 Pt4 Pt7 113.50(2) . . Sn2 Pt4 Pt7 67.459(19) . . Pt2 Pt4 Pt7 58.373(13) . . Pt5 Pt4 Pt7 64.543(14) 2 . C4 Pt5 Sn1 95.3(3) . . C4 Pt5 Pt2 158.1(3) . 2 Sn1 Pt5 Pt2 75.667(19) . 2 C4 Pt5 Pt4 117.5(3) . 2 Sn1 Pt5 Pt4 129.98(2) . 2 Pt2 Pt5 Pt4 59.708(13) 2 2 C4 Pt5 Pt1 130.4(3) . . Sn1 Pt5 Pt1 60.123(17) . . Pt2 Pt5 Pt1 62.383(14) 2 . Pt4 Pt5 Pt1 110.616(16) 2 . C4 Pt5 Sn5 98.0(3) . 2 Sn1 Pt5 Sn5 100.93(2) . 2 Pt2 Pt5 Sn5 103.26(2) 2 2 Pt4 Pt5 Sn5 109.78(2) 2 2 Pt1 Pt5 Sn5 52.886(17) . 2 C4 Pt5 Pt7 143.4(3) . 2 Sn1 Pt5 Pt7 114.89(2) . 2 Pt2 Pt5 Pt7 56.408(13) 2 2 Pt4 Pt5 Pt7 58.117(13) 2 2 Pt1 Pt5 Pt7 59.605(11) . 2 Sn5 Pt5 Pt7 57.853(18) 2 2 C4 Pt5 Sn4 87.1(3) . 2 Sn1 Pt5 Sn4 173.74(3) . 2 Pt2 Pt5 Sn4 104.03(2) 2 2 Pt4 Pt5 Sn4 52.852(17) 2 2 Pt1 Pt5 Sn4 114.05(2) . 2 Sn5 Pt5 Sn4 72.98(2) 2 2 Pt7 Pt5 Sn4 60.891(18) 2 2 C4 Pt5 Sn3 105.4(3) . 2 Sn1 Pt5 Sn3 81.77(2) . 2 Pt2 Pt5 Sn3 54.045(17) 2 2 Pt4 Pt5 Sn3 54.818(17) 2 2 Pt1 Pt5 Sn3 111.74(2) . 2 Sn5 Pt5 Sn3 156.12(2) 2 2 Pt7 Pt5 Sn3 99.274(19) 2 2 Sn4 Pt5 Sn3 103.20(2) 2 2 C3 Pt6 Sn1 95.1(3) . . C3 Pt6 Sn3 93.9(3) . 2 Sn1 Pt6 Sn3 88.27(2) . 2 C3 Pt6 Sn2 95.5(3) . . Sn1 Pt6 Sn2 93.83(2) . . Sn3 Pt6 Sn2 170.11(3) 2 . C3 Pt6 Pt3 131.2(3) . . Sn1 Pt6 Pt3 133.74(2) . . Sn3 Pt6 Pt3 87.075(19) 2 . Sn2 Pt6 Pt3 84.492(19) . . C3 Pt6 Pt2 149.4(3) . 2 Sn1 Pt6 Pt2 74.921(19) . 2 Sn3 Pt6 Pt2 57.614(18) 2 2 Sn2 Pt6 Pt2 113.65(2) . 2 Pt3 Pt6 Pt2 63.945(13) . 2 C3 Pt6 Pt2 150.7(3) . . Sn1 Pt6 Pt2 76.227(19) . . Sn3 Pt6 Pt2 113.36(2) 2 . Sn2 Pt6 Pt2 58.023(18) . . Pt3 Pt6 Pt2 63.817(13) . . Pt2 Pt6 Pt2 55.759(15) 2 . C5 Pt7 Sn1 95.1(3) . . C5 Pt7 Pt2 156.6(3) . . Sn1 Pt7 Pt2 77.560(19) . . C5 Pt7 Pt4 116.8(3) . . Sn1 Pt7 Pt4 133.51(2) . . Pt2 Pt7 Pt4 59.543(13) . . C5 Pt7 Sn5 97.0(3) . . Sn1 Pt7 Sn5 95.84(2) . . Pt2 Pt7 Sn5 105.76(2) . . Pt4 Pt7 Sn5 111.48(2) . . C5 Pt7 Pt1 133.2(3) . . Sn1 Pt7 Pt1 59.466(17) . . Pt2 Pt7 Pt1 61.741(14) . . Pt4 Pt7 Pt1 108.272(16) . . Sn5 Pt7 Pt1 53.164(18) . . C5 Pt7 Pt5 143.8(3) . 2 Sn1 Pt7 Pt5 113.98(2) . 2 Pt2 Pt7 Pt5 56.779(13) . 2 Pt4 Pt7 Pt5 57.340(13) . 2 Sn5 Pt7 Pt5 60.544(18) . 2 Pt1 Pt7 Pt5 57.711(10) . 2 C5 Pt7 Sn4 87.2(3) . . Sn1 Pt7 Sn4 169.68(3) . . Pt2 Pt7 Sn4 103.94(2) . . Pt4 Pt7 Sn4 52.496(17) . . Sn5 Pt7 Sn4 73.89(2) . . Pt1 Pt7 Sn4 111.95(2) . . Pt5 Pt7 Sn4 60.408(18) 2 . C5 Pt7 Sn2 103.3(3) . . Sn1 Pt7 Sn2 86.89(2) . . Pt2 Pt7 Sn2 54.586(17) . . Pt4 Pt7 Sn2 54.802(17) . . Sn5 Pt7 Sn2 159.16(2) . . Pt1 Pt7 Sn2 112.71(2) . . Pt5 Pt7 Sn2 99.462(19) 2 . Sn4 Pt7 Sn2 102.35(2) . . Cl1 Sn1 Pt7 112.14(8) . . Cl1 Sn1 Pt5 110.42(8) . . Pt7 Sn1 Pt5 128.33(3) . . Cl1 Sn1 Pt6 113.60(7) . . Pt7 Sn1 Pt6 92.28(2) . . Pt5 Sn1 Pt6 96.42(2) . . Cl1 Sn1 Pt1 144.20(7) . . Pt7 Sn1 Pt1 64.986(18) . . Pt5 Sn1 Pt1 63.388(18) . . Pt6 Sn1 Pt1 102.20(3) . . Cl2 Sn2 Cl3 95.53(10) . . Cl2 Sn2 Pt2 119.41(8) . . Cl3 Sn2 Pt2 145.04(8) . . Cl2 Sn2 Pt4 104.68(7) . . Cl3 Sn2 Pt4 113.80(8) . . Pt2 Sn2 Pt4 61.210(19) . . Cl2 Sn2 Pt6 111.28(7) . . Cl3 Sn2 Pt6 106.54(8) . . Pt2 Sn2 Pt6 61.614(18) . . Pt4 Sn2 Pt6 121.86(3) . . Cl2 Sn2 Pt7 162.37(8) . . Cl3 Sn2 Pt7 91.27(7) . . Pt2 Sn2 Pt7 55.794(17) . . Pt4 Sn2 Pt7 57.739(17) . . Pt6 Sn2 Pt7 82.10(2) . . Cl4 Sn3 Cl5 95.23(11) . . Cl4 Sn3 Pt2 143.08(8) . . Cl5 Sn3 Pt2 121.21(9) . . Cl4 Sn3 Pt4 114.19(8) . . Cl5 Sn3 Pt4 109.88(9) . . Pt2 Sn3 Pt4 61.628(19) . . Cl4 Sn3 Pt6 106.64(8) . 2 Cl5 Sn3 Pt6 104.06(10) . 2 Pt2 Sn3 Pt6 61.654(18) . 2 Pt4 Sn3 Pt6 122.90(3) . 2 Cl4 Sn3 Pt5 89.54(7) . 2 Cl5 Sn3 Pt5 167.13(10) . 2 Pt2 Sn3 Pt5 56.300(17) . 2 Pt4 Sn3 Pt5 57.344(17) . 2 Pt6 Sn3 Pt5 85.92(2) 2 2 O6 Sn4 Cl6 93.4(2) . . O6 Sn4 Cl7 96.1(2) . . Cl6 Sn4 Cl7 96.47(12) . . O6 Sn4 Pt4 128.6(2) . . Cl6 Sn4 Pt4 119.62(8) . . Cl7 Sn4 Pt4 115.89(9) . . O6 Sn4 Pt5 77.4(2) . 2 Cl6 Sn4 Pt5 102.92(9) . 2 Cl7 Sn4 Pt5 159.80(9) . 2 Pt4 Sn4 Pt5 58.546(18) . 2 O6 Sn4 Pt7 76.8(2) . . Cl6 Sn4 Pt7 160.42(9) . . Cl7 Sn4 Pt7 101.32(9) . . Pt4 Sn4 Pt7 58.906(18) . . Pt5 Sn4 Pt7 58.701(17) 2 . O6 Sn5 Cl8 90.1(2) . . O6 Sn5 Cl9 93.4(2) . . Cl8 Sn5 Cl9 99.80(14) . . O6 Sn5 Pt1 135.9(2) . . Cl8 Sn5 Pt1 116.00(9) . . Cl9 Sn5 Pt1 114.41(9) . . O6 Sn5 Pt7 81.0(2) . . Cl8 Sn5 Pt7 163.24(11) . . Cl9 Sn5 Pt7 94.90(9) . . Pt1 Sn5 Pt7 63.909(18) . . O6 Sn5 Pt5 79.2(2) . 2 Cl8 Sn5 Pt5 102.92(11) . 2 Cl9 Sn5 Pt5 156.08(9) . 2 Pt1 Sn5 Pt5 61.280(17) . 2 Pt7 Sn5 Pt5 61.600(17) . 2 O1 C1 Pt4 179.0(13) . . O2 C2 Pt3 172.8(10) . . O3 C3 Pt6 179.2(11) . . O4 C4 Pt5 176.3(10) . . O5 C5 Pt7 177.5(10) . . Sn4 O6 Sn5 119.0(3) . . Sn4 O6 H6 120.5 . . Sn5 O6 H6 120.5 . . C101 P1 C113 108.4(5) . . C101 P1 C121 111.3(5) . . C113 P1 C121 108.9(5) . . C101 P1 C119 110.0(5) . . C113 P1 C119 111.4(5) . . C121 P1 C119 106.8(5) . . C106 C101 C102 120.8(10) . . C106 C101 P1 118.6(9) . . C102 C101 P1 120.5(8) . . C103 C102 C101 119.6(10) . . C103 C102 H102 120.2 . . C101 C102 H102 120.2 . . C104 C103 C102 119.5(12) . . C104 C103 H103 120.3 . . C102 C103 H103 120.3 . . C105 C104 C103 121.4(12) . . C105 C104 H104 119.3 . . C103 C104 H104 119.3 . . C104 C105 C106 120.6(11) . . C104 C105 H105 119.7 . . C106 C105 H105 119.7 . . C101 C106 C105 118.1(12) . . C101 C106 H106 120.9 . . C105 C106 H106 120.9 . . C109 C108 C121 120.4(11) . . C109 C108 H108 119.8 . . C121 C108 H108 119.8 . . C108 C109 C110 120.4(11) . . C108 C109 H109 119.8 . . C110 C109 H109 119.8 . . C109 C110 C111 119.9(11) . . C109 C110 H110 120.1 . . C111 C110 H110 120.1 . . C112 C111 C110 119.6(11) . . C112 C111 H111 120.2 . . C110 C111 H111 120.2 . . C111 C112 C121 120.0(11) . . C111 C112 H112 120.0 . . C121 C112 H112 120.0 . . C114 C113 C118 120.5(11) . . C114 C113 P1 122.6(8) . . C118 C113 P1 116.7(8) . . C113 C114 C115 118.3(11) . . C113 C114 H114 120.9 . . C115 C114 H114 120.9 . . C126 C115 C114 120.4(11) . . C126 C115 H115 119.8 . . C114 C115 H115 119.8 . . C126 C117 C118 121.5(11) . . C126 C117 H117 119.3 . . C118 C117 H117 119.3 . . C117 C118 C113 118.4(11) . . C117 C118 H118 120.8 . . C113 C118 H118 120.8 . . C120 C119 C125 121.1(10) . . C120 C119 P1 121.3(8) . . C125 C119 P1 117.4(8) . . C119 C120 C122 118.4(10) . . C119 C120 H120 120.8 . . C122 C120 H120 120.8 . . C108 C121 C112 119.6(10) . . C108 C121 P1 119.2(8) . . C112 C121 P1 121.1(8) . . C123 C122 C120 120.5(11) . . C123 C122 H122 119.7 . . C120 C122 H122 119.7 . . C124 C123 C122 120.3(11) . . C124 C123 H123 119.8 . . C122 C123 H123 119.8 . . C123 C124 C125 119.8(11) . . C123 C124 H124 120.1 . . C125 C124 H124 120.1 . . C119 C125 C124 119.9(10) . . C119 C125 H125 120.1 . . C124 C125 H125 120.1 . . C115 C126 C117 120.8(11) . . C115 C126 H126 119.6 . . C117 C126 H126 119.6 . . loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 Pt1 Sn5 2.5854(8) . Pt1 Sn5 2.5854(8) 2 Pt1 Sn1 2.7574(7) . Pt1 Sn1 2.7575(7) 2 Pt1 Pt5 2.8432(4) . Pt1 Pt5 2.8432(4) 2 Pt1 Pt2 2.8828(6) . Pt1 Pt2 2.8829(5) 2 Pt1 Pt7 2.9010(4) 2 Pt1 Pt7 2.9011(4) . Pt2 Pt2 2.5838(7) 2 Pt2 Sn3 2.6460(8) . Pt2 Sn2 2.6686(8) . Pt2 Pt7 2.7080(5) . Pt2 Pt5 2.7195(5) 2 Pt2 Pt4 2.7415(5) . Pt2 Pt6 2.7577(5) 2 Pt2 Pt6 2.7677(5) . Pt2 Pt3 2.9168(6) . Pt3 C2 1.914(12) . Pt3 C2 1.914(12) 2 Pt3 Pt6 2.7506(5) . Pt3 Pt6 2.7507(5) 2 Pt3 Pt2 2.9168(6) 2 Pt4 C1 1.863(12) . Pt4 Sn4 2.6035(8) . Pt4 Sn3 2.7048(8) . Pt4 Sn2 2.7156(8) . Pt4 Pt5 2.7863(5) 2 Pt4 Pt7 2.8102(5) . Pt5 C4 1.887(11) . Pt5 Sn1 2.6515(8) . Pt5 Pt2 2.7196(5) 2 Pt5 Pt4 2.7863(5) 2 Pt5 Sn5 2.9581(8) 2 Pt5 Pt7 2.9882(6) 2 Pt5 Sn4 3.0410(8) 2 Pt5 Sn3 3.0650(8) 2 Pt6 C3 1.887(10) . Pt6 Sn1 2.6579(7) . Pt6 Sn3 2.7336(8) 2 Pt6 Sn2 2.7344(8) . Pt6 Pt2 2.7578(5) 2 Pt7 C5 1.891(10) . Pt7 Sn1 2.6399(8) . Pt7 Sn5 2.8763(8) . Pt7 Pt5 2.9882(6) 2 Pt7 Sn4 3.0555(8) . Pt7 Sn2 3.0694(8) . Sn1 Cl1 2.363(3) . Sn2 Cl2 2.361(3) . Sn2 Cl3 2.380(3) . Sn3 Cl4 2.364(3) . Sn3 Cl5 2.372(3) . Sn3 Pt6 2.7335(8) 2 Sn3 Pt5 3.0649(8) 2 Sn4 O6 2.065(8) . Sn4 Cl6 2.351(3) . Sn4 Cl7 2.355(3) . Sn4 Pt5 3.0410(8) 2 Sn5 O6 2.076(8) . Sn5 Cl8 2.331(3) . Sn5 Cl9 2.354(3) . Sn5 Pt5 2.9579(8) 2 C1 O1 1.143(14) . C2 O2 1.123(14) . C3 O3 1.140(13) . C4 O4 1.110(13) . C5 O5 1.131(13) . O6 H6 0.9500 . P1 C101 1.785(11) . P1 C113 1.795(12) . P1 C121 1.806(11) . P1 C119 1.809(10) . C101 C106 1.397(15) . C101 C102 1.402(15) . C102 C103 1.391(15) . C102 H102 0.9500 . C103 C104 1.386(18) . C103 H103 0.9500 . C104 C105 1.363(18) . C104 H104 0.9500 . C105 C106 1.412(17) . C105 H105 0.9500 . C106 H106 0.9500 . C108 C109 1.363(16) . C108 C121 1.388(15) . C108 H108 0.9500 . C109 C110 1.389(17) . C109 H109 0.9500 . C110 C111 1.409(18) . C110 H110 0.9500 . C111 C112 1.369(17) . C111 H111 0.9500 . C112 C121 1.411(15) . C112 H112 0.9500 . C113 C114 1.377(16) . C113 C118 1.421(14) . C114 C115 1.416(16) . C114 H114 0.9500 . C115 C126 1.358(17) . C115 H115 0.9500 . C117 C126 1.360(17) . C117 C118 1.369(16) . C117 H117 0.9500 . C118 H118 0.9500 . C119 C120 1.373(15) . C119 C125 1.383(15) . C120 C122 1.402(15) . C120 H120 0.9500 . C122 C123 1.387(17) . C122 H122 0.9500 . C123 C124 1.362(17) . C123 H123 0.9500 . C124 C125 1.394(15) . C124 H124 0.9500 . C125 H125 0.9500 . C126 H126 0.9500 . loop_ _geom_hbond_atom_site_label_D _geom_hbond_atom_site_label_H _geom_hbond_atom_site_label_A _geom_hbond_distance_DH _geom_hbond_distance_HA _geom_hbond_distance_DA _geom_hbond_angle_DHA _geom_hbond_site_symmetry_A O6 H6 Cl5 0.95 2.14 3.063(8) 164.9 4_545 loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 C113 P1 C101 C106 53.7(10) . . . . C121 P1 C101 C106 173.5(8) . . . . C119 P1 C101 C106 -68.4(10) . . . . C113 P1 C101 C102 -129.5(9) . . . . C121 P1 C101 C102 -9.7(11) . . . . C119 P1 C101 C102 108.4(9) . . . . C106 C101 C102 C103 1.1(17) . . . . P1 C101 C102 C103 -175.6(9) . . . . C101 C102 C103 C104 -0.5(18) . . . . C102 C103 C104 C105 0.2(19) . . . . C103 C104 C105 C106 -0.5(19) . . . . C102 C101 C106 C105 -1.3(16) . . . . P1 C101 C106 C105 175.4(8) . . . . C104 C105 C106 C101 1.1(18) . . . . C121 C108 C109 C110 -3.3(18) . . . . C108 C109 C110 C111 0.8(18) . . . . C109 C110 C111 C112 2.0(18) . . . . C110 C111 C112 C121 -2.4(17) . . . . C101 P1 C113 C114 -137.6(9) . . . . C121 P1 C113 C114 101.1(10) . . . . C119 P1 C113 C114 -16.4(11) . . . . C101 P1 C113 C118 47.0(10) . . . . C121 P1 C113 C118 -74.2(9) . . . . C119 P1 C113 C118 168.3(8) . . . . C118 C113 C114 C115 1.8(17) . . . . P1 C113 C114 C115 -173.4(9) . . . . C113 C114 C115 C126 1.3(18) . . . . C126 C117 C118 C113 0.5(18) . . . . C114 C113 C118 C117 -2.6(17) . . . . P1 C113 C118 C117 172.8(9) . . . . C101 P1 C119 C120 8.9(12) . . . . C113 P1 C119 C120 -111.4(11) . . . . C121 P1 C119 C120 129.8(10) . . . . C101 P1 C119 C125 -167.3(9) . . . . C113 P1 C119 C125 72.4(11) . . . . C121 P1 C119 C125 -46.4(11) . . . . C125 C119 C120 C122 -0.5(18) . . . . P1 C119 C120 C122 -176.6(9) . . . . C109 C108 C121 C112 2.9(17) . . . . C109 C108 C121 P1 -179.9(9) . . . . C111 C112 C121 C108 0.0(16) . . . . C111 C112 C121 P1 -177.2(9) . . . . C101 P1 C121 C108 69.5(10) . . . . C113 P1 C121 C108 -171.0(9) . . . . C119 P1 C121 C108 -50.5(10) . . . . C101 P1 C121 C112 -113.3(9) . . . . C113 P1 C121 C112 6.2(10) . . . . C119 P1 C121 C112 126.7(9) . . . . C119 C120 C122 C123 -0.8(18) . . . . C120 C122 C123 C124 1.8(19) . . . . C122 C123 C124 C125 -1.4(19) . . . . C120 C119 C125 C124 0.9(18) . . . . P1 C119 C125 C124 177.1(9) . . . . C123 C124 C125 C119 0.0(18) . . . . C114 C115 C126 C117 -3.5(19) . . . . C118 C117 C126 C115 3(2) . . . .