#------------------------------------------------------------------------------ #$Date: 2021-11-23 11:29:42 +0200 (Tue, 23 Nov 2021) $ #$Revision: 270824 $ #$URL: file:///home/coder/svn-repositories/cod/cif/1/56/53/1565350.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_1565350 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 'C25 H20 Br7 O P Pt Sn2' _chemical_formula_weight 1359.22 _space_group_crystal_system triclinic _space_group_IT_number 2 _space_group_name_Hall '-P 1' _space_group_name_H-M_alt 'P -1' _atom_sites_solution_hydrogens geom _audit_creation_method SHELXL-2014/7 _cell_angle_alpha 64.707(2) _cell_angle_beta 71.374(2) _cell_angle_gamma 71.958(2) _cell_formula_units_Z 2 _cell_length_a 11.7995(6) _cell_length_b 12.4409(6) _cell_length_c 13.5990(7) _cell_measurement_reflns_used 9983 _cell_measurement_temperature 100(2) _cell_measurement_theta_max 34.5085 _cell_measurement_theta_min 2.2285 _cell_volume 1675.04(15) _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 0.997 _diffrn_measurement_device_type 'PHOTON100 area detector' _diffrn_measurement_method 'phi and omega scans' _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0655 _diffrn_reflns_av_unetI/netI 0.0672 _diffrn_reflns_Laue_measured_fraction_full 0.999 _diffrn_reflns_Laue_measured_fraction_max 0.997 _diffrn_reflns_limit_h_max 15 _diffrn_reflns_limit_h_min -15 _diffrn_reflns_limit_k_max 15 _diffrn_reflns_limit_k_min -15 _diffrn_reflns_limit_l_max 17 _diffrn_reflns_limit_l_min -17 _diffrn_reflns_number 23334 _diffrn_reflns_point_group_measured_fraction_full 0.999 _diffrn_reflns_point_group_measured_fraction_max 0.997 _diffrn_reflns_theta_full 25.242 _diffrn_reflns_theta_max 26.997 _diffrn_reflns_theta_min 1.849 _diffrn_source 'fine-focus sealed tube' _exptl_absorpt_coefficient_mu 14.061 _exptl_absorpt_correction_T_max 0.1259 _exptl_absorpt_correction_T_min 0.0318 _exptl_absorpt_correction_type empirical _exptl_absorpt_process_details ; Data were corrected for Lorentz polarization and absorption effects (empirical absorption corrections SADABS). R(int) = 0.1684 (selected reflections only, before parameter refinement) R(int) = 0.0756 (selected reflections only, after parameter refinement) ; _exptl_crystal_colour yellow _exptl_crystal_density_diffrn 2.695 _exptl_crystal_description prism _exptl_crystal_F_000 1232 _exptl_crystal_size_max 0.220 _exptl_crystal_size_mid 0.150 _exptl_crystal_size_min 0.120 _refine_diff_density_max 1.625 _refine_diff_density_min -1.941 _refine_diff_density_rms 0.272 _refine_ls_extinction_coef . _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.074 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 334 _refine_ls_number_reflns 7284 _refine_ls_number_restraints 150 _refine_ls_restrained_S_all 1.064 _refine_ls_R_factor_all 0.0543 _refine_ls_R_factor_gt 0.0417 _refine_ls_shift/su_max 0.000 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.0409P)^2^+1.6463P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0951 _refine_ls_wR_factor_ref 0.0997 _reflns_Friedel_coverage 0.000 _reflns_Friedel_fraction_full . _reflns_Friedel_fraction_max . _reflns_number_gt 6121 _reflns_number_total 7284 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file ICA-2020-503-119432.cif _cod_data_source_block 4 _cod_database_code 1565350 _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 0.148 _shelx_estimated_absorpt_t_max 0.283 _shelx_res_file ; p-1.res created by SHELXL-2014/7 TITL p-1_a.res in P-1 CELL 0.71073 11.7995 12.4409 13.5990 64.707 71.374 71.958 ZERR 2.000 0.0006 0.0006 0.0007 0.002 0.002 0.002 LATT 1 SFAC C H O P Br Sn Pt UNIT 50 40 2 2 14 4 2 OMIT -3 54 omit 0 -1 1 omit 0 0 1 L.S. 10 BOND $H acta htab FMAP 2 PLAN 20 size 0.22 0.15 0.12 simu .01 $c isor .005 c8 TEMP -173 WGHT 0.040900 1.646300 FVAR 0.06851 PT1 7 0.221859 0.376497 0.597338 11.00000 0.01312 0.01128 = 0.00667 -0.00310 0.00071 -0.00369 SN1 6 0.242205 0.147692 0.713608 11.00000 0.01542 0.01220 = 0.01099 -0.00272 -0.00194 -0.00401 SN2 6 0.196749 0.609163 0.501893 11.00000 0.01470 0.01136 = 0.00787 -0.00309 -0.00031 -0.00269 BR1 5 0.445008 0.047391 0.761045 11.00000 0.02186 0.01640 = 0.04257 -0.00874 -0.01604 -0.00070 BR2 5 0.096312 0.099051 0.897459 11.00000 0.02947 0.03170 = 0.01563 0.00197 0.00527 -0.00686 BR3 5 0.221107 0.001343 0.642193 11.00000 0.03871 0.02448 = 0.04701 -0.01974 -0.02043 -0.00334 BR4 5 0.089512 0.694641 0.342543 11.00000 0.01669 0.02210 = 0.01209 -0.00427 -0.00280 -0.00417 BR5 5 0.381322 0.700950 0.411137 11.00000 0.01809 0.02034 = 0.01333 -0.00698 -0.00017 -0.00864 BR6 5 0.077707 0.735051 0.616461 11.00000 0.02490 0.01875 = 0.01484 -0.00952 0.00251 -0.00130 BR7 5 0.271182 0.392208 0.750207 11.00000 0.02845 0.02068 = 0.01639 -0.00833 -0.00879 -0.00440 C1 1 0.183871 0.361893 0.483270 11.00000 0.01906 0.01387 = 0.01895 -0.00930 -0.00124 -0.00229 O1 3 0.159097 0.352374 0.412941 11.00000 0.02855 0.03633 = 0.00969 -0.01042 0.00634 -0.01939 P1 4 0.346591 0.298021 0.127468 11.00000 0.01303 0.01151 = 0.01051 -0.00461 -0.00223 -0.00207 C2 1 0.255471 0.182624 0.203568 11.00000 0.01211 0.01274 = 0.01529 -0.00682 -0.00191 -0.00176 C3 1 0.189112 0.166152 0.144944 11.00000 0.01305 0.01992 = 0.01752 -0.00992 -0.00123 -0.00182 AFIX 43 H3 2 0.191039 0.215570 0.068697 11.00000 -1.20000 AFIX 0 C4 1 0.120335 0.077173 0.198715 11.00000 0.01319 0.01761 = 0.02912 -0.01574 -0.00262 0.00199 AFIX 43 H4 2 0.075136 0.064706 0.159213 11.00000 -1.20000 AFIX 0 C5 1 0.117034 0.005999 0.310127 11.00000 0.01571 0.01354 = 0.03095 -0.00881 -0.00054 -0.00372 AFIX 43 H5 2 0.069950 -0.055466 0.346415 11.00000 -1.20000 AFIX 0 C6 1 0.181143 0.023395 0.368661 11.00000 0.01820 0.01723 = 0.02292 -0.00256 -0.00397 -0.00061 AFIX 43 H6 2 0.178194 -0.025344 0.445181 11.00000 -1.20000 AFIX 0 C7 1 0.249984 0.112513 0.315125 11.00000 0.01476 0.01205 = 0.01647 -0.00366 -0.00658 -0.00039 AFIX 43 H7 2 0.293835 0.125650 0.355315 11.00000 -1.20000 AFIX 0 C8 1 0.394105 0.340312 0.217233 11.00000 0.01261 0.01390 = 0.00410 -0.00325 -0.00299 0.00003 C9 1 0.364660 0.461404 0.206255 11.00000 0.01359 0.01471 = 0.00960 -0.00080 -0.00133 -0.00180 AFIX 43 H9 2 0.315475 0.519594 0.155724 11.00000 -1.20000 AFIX 0 C10 1 0.406872 0.496802 0.268689 11.00000 0.01341 0.01766 = 0.00717 -0.00827 0.00452 -0.00524 AFIX 43 H10 2 0.388592 0.579972 0.259684 11.00000 -1.20000 AFIX 0 C11 1 0.476017 0.411824 0.344785 11.00000 0.01873 0.02318 = 0.01207 -0.01049 0.00303 -0.00861 AFIX 43 H11 2 0.504425 0.436374 0.388393 11.00000 -1.20000 AFIX 0 C12 1 0.503536 0.289877 0.356776 11.00000 0.01578 0.02171 = 0.01333 -0.00535 0.00004 -0.00339 AFIX 43 H12 2 0.550271 0.231335 0.409265 11.00000 -1.20000 AFIX 0 C13 1 0.464040 0.254177 0.293998 11.00000 0.01589 0.01529 = 0.02046 -0.00539 -0.00561 -0.00362 AFIX 43 H13 2 0.483765 0.171183 0.302131 11.00000 -1.20000 AFIX 0 C14 1 0.482331 0.248188 0.039791 11.00000 0.01911 0.01692 = 0.01109 -0.00795 0.00220 -0.00023 C15 1 0.594003 0.264465 0.038765 11.00000 0.01908 0.01395 = 0.01263 -0.00776 -0.00011 -0.00061 AFIX 43 H15 2 0.597477 0.305659 0.082295 11.00000 -1.20000 AFIX 0 C16 1 0.701281 0.220363 -0.026178 11.00000 0.01703 0.01580 = 0.01541 -0.00499 -0.00066 -0.00187 AFIX 43 H16 2 0.777518 0.231831 -0.026879 11.00000 -1.20000 AFIX 0 C17 1 0.696676 0.160426 -0.089037 11.00000 0.02434 0.01378 = 0.01186 -0.00395 0.00336 -0.00180 AFIX 43 H17 2 0.770091 0.129386 -0.131948 11.00000 -1.20000 AFIX 0 C18 1 0.585963 0.144849 -0.090406 11.00000 0.02817 0.02043 = 0.01014 -0.01176 -0.00020 -0.00044 AFIX 43 H18 2 0.583147 0.104797 -0.135178 11.00000 -1.20000 AFIX 0 C19 1 0.479565 0.188093 -0.026049 11.00000 0.01988 0.02063 = 0.01059 -0.00807 -0.00288 -0.00012 AFIX 43 H19 2 0.403644 0.176946 -0.026449 11.00000 -1.20000 AFIX 0 C20 1 0.253193 0.430202 0.048339 11.00000 0.01043 0.01517 = 0.01648 -0.00786 -0.00139 -0.00107 C21 1 0.135274 0.470872 0.101722 11.00000 0.01421 0.01715 = 0.02246 -0.00929 0.00103 -0.00339 AFIX 43 H21 2 0.103163 0.425457 0.177063 11.00000 -1.20000 AFIX 0 C22 1 0.065903 0.578108 0.043453 11.00000 0.01492 0.02152 = 0.02206 -0.00936 -0.00337 0.00089 AFIX 43 H22 2 -0.013732 0.606916 0.079874 11.00000 -1.20000 AFIX 0 C23 1 0.110428 0.644262 -0.067038 11.00000 0.02126 0.02060 = 0.02480 -0.00657 -0.01124 0.00035 AFIX 43 H23 2 0.061165 0.717403 -0.105862 11.00000 -1.20000 AFIX 0 C24 1 0.226812 0.603847 -0.121028 11.00000 0.01783 0.02059 = 0.01337 -0.00311 -0.00781 -0.00178 AFIX 43 H24 2 0.257737 0.648614 -0.196912 11.00000 -1.20000 AFIX 0 C25 1 0.298506 0.495600 -0.061879 11.00000 0.00970 0.01770 = 0.01342 -0.00515 -0.00514 -0.00149 AFIX 43 H25 2 0.378568 0.467287 -0.097934 11.00000 -1.20000 AFIX 0 HKLF 4 REM p-1_a.res in P-1 REM R1 = 0.0417 for 6121 Fo > 4sig(Fo) and 0.0543 for all 7284 data REM 334 parameters refined using 150 restraints END WGHT 0.0409 1.6461 REM Instructions for potential hydrogen bonds EQIV $1 -x+1, -y, -z+1 HTAB C13 Br1_$1 REM Highest difference peak 1.625, deepest hole -1.941, 1-sigma level 0.272 Q1 1 0.2231 0.3429 0.6678 11.00000 0.05 1.62 Q2 1 0.3037 0.3808 0.5973 11.00000 0.05 1.60 Q3 1 0.1527 0.3530 0.6029 11.00000 0.05 1.51 Q4 1 0.2660 0.3977 0.5023 11.00000 0.05 1.39 Q5 1 0.2257 0.4086 0.5281 11.00000 0.05 1.32 Q6 1 0.1682 0.4419 0.5161 11.00000 0.05 1.32 Q7 1 0.2988 0.1492 0.6080 11.00000 0.05 1.31 Q8 1 0.1381 0.5797 0.4977 11.00000 0.05 1.29 Q9 1 0.1365 0.5875 0.6071 11.00000 0.05 1.26 Q10 1 0.1934 0.6434 0.4370 11.00000 0.05 1.11 Q11 1 0.2688 0.6401 0.4981 11.00000 0.05 1.09 Q12 1 0.1552 0.3555 0.8381 11.00000 0.05 1.08 Q13 1 0.2181 0.3638 0.8475 11.00000 0.05 1.07 Q14 1 0.3167 0.1189 0.7076 11.00000 0.05 1.06 Q15 1 0.1018 0.6754 0.4148 11.00000 0.05 1.04 Q16 1 0.1446 0.2492 0.6340 11.00000 0.05 1.04 Q17 1 0.2040 0.3618 0.7533 11.00000 0.05 1.02 Q18 1 0.2922 0.0169 0.6088 11.00000 0.05 1.02 Q19 1 0.1651 0.1186 0.8058 11.00000 0.05 1.02 Q20 1 0.1602 0.1060 0.9006 11.00000 0.05 0.97 ; loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, -y, -z' 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 0.22186(2) 0.37650(2) 0.59734(2) 0.01085(8) Uani 1 1 d . . . . . Sn1 Sn 0.24220(4) 0.14769(4) 0.71361(4) 0.01336(12) Uani 1 1 d . . . . . Sn2 Sn 0.19675(4) 0.60916(4) 0.50189(4) 0.01201(12) Uani 1 1 d . . . . . Br1 Br 0.44501(7) 0.04739(7) 0.76105(8) 0.0261(2) Uani 1 1 d . . . . . Br2 Br 0.09631(8) 0.09905(8) 0.89746(7) 0.0319(2) Uani 1 1 d . . . . . Br3 Br 0.22111(8) 0.00134(7) 0.64219(9) 0.0322(2) Uani 1 1 d . . . . . Br4 Br 0.08951(7) 0.69464(7) 0.34254(6) 0.01770(17) Uani 1 1 d . . . . . Br5 Br 0.38132(7) 0.70095(6) 0.41114(6) 0.01659(16) Uani 1 1 d . . . . . Br6 Br 0.07771(7) 0.73505(7) 0.61646(7) 0.02082(18) Uani 1 1 d . . . . . Br7 Br 0.27118(7) 0.39221(7) 0.75021(7) 0.02039(17) Uani 1 1 d . . . . . C1 C 0.1839(7) 0.3619(6) 0.4833(7) 0.0171(16) Uani 1 1 d . . . . . O1 O 0.1591(5) 0.3524(5) 0.4129(5) 0.0236(13) Uani 1 1 d . . . . . P1 P 0.34659(17) 0.29802(16) 0.12747(16) 0.0117(4) Uani 1 1 d . . . . . C2 C 0.2555(6) 0.1826(6) 0.2036(6) 0.0132(14) Uani 1 1 d . U . . . C3 C 0.1891(6) 0.1662(7) 0.1449(7) 0.0166(15) Uani 1 1 d . U . . . H3 H 0.1910 0.2156 0.0687 0.020 Uiso 1 1 calc R U . . . C4 C 0.1203(7) 0.0772(7) 0.1987(7) 0.0191(15) Uani 1 1 d . U . . . H4 H 0.0751 0.0647 0.1592 0.023 Uiso 1 1 calc R U . . . C5 C 0.1170(7) 0.0060(7) 0.3101(7) 0.0208(16) Uani 1 1 d . U . . . H5 H 0.0700 -0.0555 0.3464 0.025 Uiso 1 1 calc R U . . . C6 C 0.1811(7) 0.0234(7) 0.3687(7) 0.0221(16) Uani 1 1 d . U . . . H6 H 0.1782 -0.0253 0.4452 0.026 Uiso 1 1 calc R U . . . C7 C 0.2500(6) 0.1125(6) 0.3151(6) 0.0147(14) Uani 1 1 d . U . . . H7 H 0.2938 0.1257 0.3553 0.018 Uiso 1 1 calc R U . . . C8 C 0.3941(6) 0.3403(6) 0.2172(6) 0.0106(13) Uani 1 1 d . U . . . C9 C 0.3647(6) 0.4614(6) 0.2063(6) 0.0145(14) Uani 1 1 d . U . . . H9 H 0.3155 0.5196 0.1557 0.017 Uiso 1 1 calc R U . . . C10 C 0.4069(6) 0.4968(6) 0.2687(6) 0.0126(14) Uani 1 1 d . U . . . H10 H 0.3886 0.5800 0.2597 0.015 Uiso 1 1 calc R U . . . C11 C 0.4760(7) 0.4118(7) 0.3448(6) 0.0171(15) Uani 1 1 d . U . . . H11 H 0.5044 0.4364 0.3884 0.020 Uiso 1 1 calc R U . . . C12 C 0.5035(7) 0.2899(7) 0.3568(7) 0.0183(15) Uani 1 1 d . U . . . H12 H 0.5503 0.2313 0.4093 0.022 Uiso 1 1 calc R U . . . C13 C 0.4640(7) 0.2542(7) 0.2940(7) 0.0171(15) Uani 1 1 d . U . . . H13 H 0.4838 0.1712 0.3021 0.020 Uiso 1 1 calc R U . . . C14 C 0.4823(7) 0.2482(6) 0.0398(6) 0.0170(15) Uani 1 1 d . U . . . C15 C 0.5940(7) 0.2645(6) 0.0388(6) 0.0157(14) Uani 1 1 d . U . . . H15 H 0.5975 0.3057 0.0823 0.019 Uiso 1 1 calc R U . . . C16 C 0.7013(7) 0.2204(6) -0.0262(7) 0.0175(15) Uani 1 1 d . U . . . H16 H 0.7775 0.2318 -0.0269 0.021 Uiso 1 1 calc R U . . . C17 C 0.6967(7) 0.1604(6) -0.0890(7) 0.0193(16) Uani 1 1 d . U . . . H17 H 0.7701 0.1294 -0.1319 0.023 Uiso 1 1 calc R U . . . C18 C 0.5860(7) 0.1448(7) -0.0904(6) 0.0195(16) Uani 1 1 d . U . . . H18 H 0.5831 0.1048 -0.1352 0.023 Uiso 1 1 calc R U . . . C19 C 0.4796(7) 0.1881(7) -0.0260(6) 0.0173(15) Uani 1 1 d . U . . . H19 H 0.4036 0.1769 -0.0264 0.021 Uiso 1 1 calc R U . . . C20 C 0.2532(6) 0.4302(6) 0.0483(7) 0.0140(14) Uani 1 1 d . U . . . C21 C 0.1353(7) 0.4709(7) 0.1017(7) 0.0184(15) Uani 1 1 d . U . . . H21 H 0.1032 0.4255 0.1771 0.022 Uiso 1 1 calc R U . . . C22 C 0.0659(7) 0.5781(7) 0.0435(7) 0.0203(16) Uani 1 1 d . U . . . H22 H -0.0137 0.6069 0.0799 0.024 Uiso 1 1 calc R U . . . C23 C 0.1104(7) 0.6443(7) -0.0670(7) 0.0224(16) Uani 1 1 d . U . . . H23 H 0.0612 0.7174 -0.1059 0.027 Uiso 1 1 calc R U . . . C24 C 0.2268(7) 0.6038(7) -0.1210(7) 0.0178(15) Uani 1 1 d . U . . . H24 H 0.2577 0.6486 -0.1969 0.021 Uiso 1 1 calc R U . . . C25 C 0.2985(6) 0.4956(6) -0.0619(6) 0.0134(14) Uani 1 1 d . U . . . H25 H 0.3786 0.4673 -0.0979 0.016 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 0.01312(14) 0.01128(13) 0.00667(15) -0.00310(11) 0.00071(11) -0.00369(10) Sn1 0.0154(3) 0.0122(2) 0.0110(3) -0.0027(2) -0.0019(2) -0.00401(19) Sn2 0.0147(2) 0.0114(2) 0.0079(3) -0.00309(19) -0.0003(2) -0.00269(19) Br1 0.0219(4) 0.0164(4) 0.0426(6) -0.0087(4) -0.0160(4) -0.0007(3) Br2 0.0295(5) 0.0317(5) 0.0156(5) 0.0020(4) 0.0053(4) -0.0069(4) Br3 0.0387(5) 0.0245(4) 0.0470(6) -0.0197(4) -0.0204(5) -0.0033(4) Br4 0.0167(4) 0.0221(4) 0.0121(4) -0.0043(3) -0.0028(3) -0.0042(3) Br5 0.0181(4) 0.0203(4) 0.0133(4) -0.0070(3) -0.0002(3) -0.0086(3) Br6 0.0249(4) 0.0187(4) 0.0148(4) -0.0095(3) 0.0025(3) -0.0013(3) Br7 0.0284(4) 0.0207(4) 0.0164(4) -0.0083(3) -0.0088(3) -0.0044(3) C1 0.019(4) 0.014(4) 0.019(4) -0.009(3) -0.001(3) -0.002(3) O1 0.029(3) 0.036(3) 0.010(3) -0.010(3) 0.006(2) -0.019(3) P1 0.0130(9) 0.0115(8) 0.0105(10) -0.0046(7) -0.0022(8) -0.0021(7) C2 0.012(3) 0.013(3) 0.015(4) -0.007(3) -0.002(3) -0.002(3) C3 0.013(3) 0.020(3) 0.018(4) -0.010(3) -0.001(3) -0.002(3) C4 0.013(3) 0.018(3) 0.029(4) -0.016(3) -0.003(3) 0.002(3) C5 0.016(3) 0.014(3) 0.031(4) -0.009(3) -0.001(3) -0.004(3) C6 0.018(3) 0.017(3) 0.023(4) -0.003(3) -0.004(3) -0.001(3) C7 0.015(3) 0.012(3) 0.016(4) -0.004(3) -0.007(3) 0.000(3) C8 0.013(3) 0.014(3) 0.004(3) -0.003(2) -0.003(2) 0.000(2) C9 0.014(3) 0.015(3) 0.010(3) -0.001(3) -0.001(3) -0.002(3) C10 0.013(3) 0.018(3) 0.007(3) -0.008(3) 0.005(3) -0.005(3) C11 0.019(3) 0.023(3) 0.012(4) -0.010(3) 0.003(3) -0.009(3) C12 0.016(3) 0.022(3) 0.013(4) -0.005(3) 0.000(3) -0.003(3) C13 0.016(3) 0.015(3) 0.020(4) -0.005(3) -0.006(3) -0.004(3) C14 0.019(3) 0.017(3) 0.011(4) -0.008(3) 0.002(3) 0.000(3) C15 0.019(3) 0.014(3) 0.013(4) -0.008(3) 0.000(3) -0.001(3) C16 0.017(3) 0.016(3) 0.015(4) -0.005(3) -0.001(3) -0.002(3) C17 0.024(4) 0.014(3) 0.012(4) -0.004(3) 0.003(3) -0.002(3) C18 0.028(4) 0.020(3) 0.010(4) -0.012(3) 0.000(3) 0.000(3) C19 0.020(3) 0.021(3) 0.011(3) -0.008(3) -0.003(3) 0.000(3) C20 0.010(3) 0.015(3) 0.016(4) -0.008(3) -0.001(3) -0.001(3) C21 0.014(3) 0.017(3) 0.022(4) -0.009(3) 0.001(3) -0.003(3) C22 0.015(3) 0.022(3) 0.022(4) -0.009(3) -0.003(3) 0.001(3) C23 0.021(4) 0.021(3) 0.025(4) -0.007(3) -0.011(3) 0.000(3) C24 0.018(3) 0.021(3) 0.013(4) -0.003(3) -0.008(3) -0.002(3) C25 0.010(3) 0.018(3) 0.013(4) -0.005(3) -0.005(3) -0.001(3) 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' Br Br -0.2901 2.4595 '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 C1 Pt1 Br7 179.0(2) . . C1 Pt1 Sn1 92.9(2) . . Br7 Pt1 Sn1 86.07(2) . . C1 Pt1 Sn2 93.0(2) . . Br7 Pt1 Sn2 87.95(2) . . Sn1 Pt1 Sn2 173.500(19) . . Br1 Sn1 Br2 103.87(4) . . Br1 Sn1 Br3 99.09(3) . . Br2 Sn1 Br3 101.48(4) . . Br1 Sn1 Pt1 113.77(3) . . Br2 Sn1 Pt1 114.03(3) . . Br3 Sn1 Pt1 122.06(3) . . Br6 Sn2 Br5 99.89(3) . . Br6 Sn2 Br4 102.98(3) . . Br5 Sn2 Br4 101.23(3) . . Br6 Sn2 Pt1 118.07(3) . . Br5 Sn2 Pt1 119.54(3) . . Br4 Sn2 Pt1 112.51(2) . . O1 C1 Pt1 179.3(7) . . C14 P1 C20 111.3(4) . . C14 P1 C8 106.5(3) . . C20 P1 C8 107.4(3) . . C14 P1 C2 111.4(3) . . C20 P1 C2 107.2(3) . . C8 P1 C2 112.9(3) . . C7 C2 C3 120.1(7) . . C7 C2 P1 122.8(5) . . C3 C2 P1 117.0(6) . . C4 C3 C2 119.2(8) . . C4 C3 H3 120.4 . . C2 C3 H3 120.4 . . C3 C4 C5 120.2(7) . . C3 C4 H4 119.9 . . C5 C4 H4 119.9 . . C6 C5 C4 120.7(7) . . C6 C5 H5 119.7 . . C4 C5 H5 119.7 . . C5 C6 C7 119.3(8) . . C5 C6 H6 120.3 . . C7 C6 H6 120.3 . . C2 C7 C6 120.4(7) . . C2 C7 H7 119.8 . . C6 C7 H7 119.8 . . C9 C8 C13 119.9(6) . . C9 C8 P1 118.9(5) . . C13 C8 P1 121.1(5) . . C10 C9 C8 119.8(7) . . C10 C9 H9 120.1 . . C8 C9 H9 120.1 . . C9 C10 C11 120.4(6) . . C9 C10 H10 119.8 . . C11 C10 H10 119.8 . . C10 C11 C12 119.5(7) . . C10 C11 H11 120.3 . . C12 C11 H11 120.3 . . C13 C12 C11 120.6(7) . . C13 C12 H12 119.7 . . C11 C12 H12 119.7 . . C12 C13 C8 119.8(7) . . C12 C13 H13 120.1 . . C8 C13 H13 120.1 . . C15 C14 C19 118.8(7) . . C15 C14 P1 120.1(6) . . C19 C14 P1 121.0(6) . . C14 C15 C16 120.1(7) . . C14 C15 H15 119.9 . . C16 C15 H15 119.9 . . C17 C16 C15 120.1(7) . . C17 C16 H16 119.9 . . C15 C16 H16 119.9 . . C16 C17 C18 120.6(7) . . C16 C17 H17 119.7 . . C18 C17 H17 119.7 . . C19 C18 C17 119.5(7) . . C19 C18 H18 120.3 . . C17 C18 H18 120.3 . . C18 C19 C14 120.9(7) . . C18 C19 H19 119.6 . . C14 C19 H19 119.6 . . C25 C20 C21 120.1(7) . . C25 C20 P1 121.0(5) . . C21 C20 P1 118.8(6) . . C22 C21 C20 119.1(8) . . C22 C21 H21 120.4 . . C20 C21 H21 120.4 . . C21 C22 C23 121.2(7) . . C21 C22 H22 119.4 . . C23 C22 H22 119.4 . . C22 C23 C24 120.1(7) . . C22 C23 H23 120.0 . . C24 C23 H23 120.0 . . C23 C24 C25 119.1(7) . . C23 C24 H24 120.5 . . C25 C24 H24 120.5 . . C20 C25 C24 120.4(7) . . C20 C25 H25 119.8 . . C24 C25 H25 119.8 . . loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 Pt1 C1 1.837(8) . Pt1 Br7 2.4268(8) . Pt1 Sn1 2.5756(5) . Pt1 Sn2 2.5798(5) . Sn1 Br1 2.4796(9) . Sn1 Br2 2.4867(10) . Sn1 Br3 2.5033(9) . Sn2 Br6 2.4855(9) . Sn2 Br5 2.4879(9) . Sn2 Br4 2.5252(9) . C1 O1 1.145(9) . P1 C14 1.780(7) . P1 C20 1.789(7) . P1 C8 1.803(7) . P1 C2 1.807(7) . C2 C7 1.381(10) . C2 C3 1.389(10) . C3 C4 1.380(10) . C3 H3 0.9500 . C4 C5 1.385(12) . C4 H4 0.9500 . C5 C6 1.373(11) . C5 H5 0.9500 . C6 C7 1.382(10) . C6 H6 0.9500 . C7 H7 0.9500 . C8 C9 1.389(9) . C8 C13 1.402(10) . C9 C10 1.374(10) . C9 H9 0.9500 . C10 C11 1.387(10) . C10 H10 0.9500 . C11 C12 1.397(10) . C11 H11 0.9500 . C12 C13 1.360(10) . C12 H12 0.9500 . C13 H13 0.9500 . C14 C15 1.389(10) . C14 C19 1.403(10) . C15 C16 1.398(10) . C15 H15 0.9500 . C16 C17 1.374(10) . C16 H16 0.9500 . C17 C18 1.386(11) . C17 H17 0.9500 . C18 C19 1.383(10) . C18 H18 0.9500 . C19 H19 0.9500 . C20 C25 1.382(10) . C20 C21 1.397(10) . C21 C22 1.383(11) . C21 H21 0.9500 . C22 C23 1.385(11) . C22 H22 0.9500 . C23 C24 1.386(11) . C23 H23 0.9500 . C24 C25 1.407(10) . C24 H24 0.9500 . C25 H25 0.9500 .