#------------------------------------------------------------------------------ #$Date: 2019-05-18 04:10:05 +0300 (Sat, 18 May 2019) $ #$Revision: 215289 $ #$URL: file:///home/coder/svn-repositories/cod/cif/7/12/34/7123494.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_7123494 loop_ _publ_author_name 'Hidalgo, Nereida' 'Maya, Celia' 'Campos, Jes\'us' _publ_section_title ; Cooperative Activation of X-H (X = H, C, O, N) Bonds by a Pt(0)/Ag(I) Metal-Only Lewis Pair ; _journal_name_full 'Chemical Communications' _journal_paper_doi 10.1039/C9CC03008E _journal_year 2019 _chemical_formula_sum 'C39 H83 F9 N1.5 O6 P3 Pt1.5 S3' _chemical_formula_weight 1321.79 _space_group_crystal_system monoclinic _space_group_IT_number 14 _space_group_name_Hall '-P 2yn' _space_group_name_H-M_alt 'P 1 21/n 1' _symmetry_space_group_name_Hall '-P 2yn' _symmetry_space_group_name_H-M 'P 1 21/n 1' _atom_sites_solution_hydrogens mixed _audit_creation_method SHELXL-2018/3 _audit_update_record ; 2019-04-10 deposited with the CCDC. 2019-05-17 downloaded from the CCDC. ; _cell_angle_alpha 90 _cell_angle_beta 92.538(9) _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 8.5584(12) _cell_length_b 13.122(2) _cell_length_c 48.577(7) _cell_measurement_reflns_used 2519 _cell_measurement_temperature 173(2) _cell_measurement_theta_max 24.75 _cell_measurement_theta_min 2.64 _cell_volume 5450.0(14) _computing_cell_refinement 'Bruker SAINT' _computing_data_collection 'Bruker APEX2' _computing_data_reduction 'Bruker SAINT' _computing_molecular_graphics 'Bruker SHELXTL' _computing_publication_material 'Bruker SHELXTL' _computing_structure_refinement 'SHELXL-2018/3 (Sheldrick, 2018)' _computing_structure_solution 'SHELXT 2014/5 (Sheldrick, 2014)' _diffrn_ambient_temperature 173(2) _diffrn_measured_fraction_theta_full 0.635 _diffrn_measured_fraction_theta_max 0.453 _diffrn_measurement_device_type 'Bruker APEX-II CCD' _diffrn_measurement_method '\f and \w scans' _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0301 _diffrn_reflns_av_unetI/netI 0.0723 _diffrn_reflns_Laue_measured_fraction_full 0.635 _diffrn_reflns_Laue_measured_fraction_max 0.453 _diffrn_reflns_limit_h_max 12 _diffrn_reflns_limit_h_min -7 _diffrn_reflns_limit_k_max 17 _diffrn_reflns_limit_k_min -18 _diffrn_reflns_limit_l_max 64 _diffrn_reflns_limit_l_min -36 _diffrn_reflns_number 11882 _diffrn_reflns_point_group_measured_fraction_full 0.635 _diffrn_reflns_point_group_measured_fraction_max 0.453 _diffrn_reflns_theta_full 25.242 _diffrn_reflns_theta_max 30.493 _diffrn_reflns_theta_min 1.608 _exptl_absorpt_coefficient_mu 4.126 _exptl_absorpt_correction_T_max 0.7461 _exptl_absorpt_correction_T_min 0.5335 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; SADABS, Bruker (2006). APEX 2. Version 2.1. Bruker Analytical X-ray Solutions, Madison, Wisconsin, USA. ; _exptl_crystal_colour orange _exptl_crystal_density_diffrn 1.611 _exptl_crystal_description prism _exptl_crystal_F_000 2666 _exptl_crystal_size_max 0.28 _exptl_crystal_size_mid 0.23 _exptl_crystal_size_min 0.14 _refine_diff_density_max 1.109 _refine_diff_density_min -1.555 _refine_diff_density_rms 0.150 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 0.982 _refine_ls_hydrogen_treatment mixed _refine_ls_matrix_type full _refine_ls_number_parameters 621 _refine_ls_number_reflns 7550 _refine_ls_number_restraints 25 _refine_ls_restrained_S_all 1.015 _refine_ls_R_factor_all 0.0857 _refine_ls_R_factor_gt 0.0567 _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^)+(0.1000P)^2^+0.3187P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.1431 _refine_ls_wR_factor_ref 0.1660 _reflns_Friedel_coverage 0.000 _reflns_number_gt 5509 _reflns_number_total 7550 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file c9cc03008e2.cif _cod_data_source_block 7 _cod_original_cell_volume 5450.1(14) _cod_original_formula_sum 'C39 H83 F9 N1.50 O6 P3 Pt1.50 S3' _cod_database_code 7123494 _shelx_shelxl_version_number 2018/3 _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_res_file ; TITL jcm1019a_a.res in P2(1)/n jcm1019a_a.res created by SHELXL-2018/3 at 13:57:18 on 10-Apr-2019 CELL 0.71073 8.5584 13.1223 48.5769 90.000 92.538 90.000 ZERR 4.000 0.0012 0.0022 0.0071 0.000 0.009 0.000 LATT 1 SYMM 1/2-X, 1/2+Y, 1/2-Z SFAC C H N O F P S Pt UNIT 156 332 6 24 36 12 12 6 omit -5 1 2 ! 31.00 3154.67 omit -6 0 4 ! 116.26 1023.85 omit 2 0 2 ! 64652.29 134999.41 L.S. 10 ACTA BOND $H FMAP 2 PLAN 10 sadi S3 o6a s3 o6b s3 o5 sadi o6a o5 o6b o5 sadi o6b n2 o5 n2 sadi s1 n1 s2 n1 s3 n2 sadi h24a h24b h24b h24c h24c h24a sadi c21 h24a c21 h24b c21 h24c sadi p1 h1 p2 h1 p3 h2 FREE O6A O6B FREE N2 O6A DFIX 0.959 0.001 C24 H24A C24 H24B C24 H24C DFIX 1.7 0.1 PT1 H1 DFIX 1.7 0.1 PT2 H2 DELU S3 O6A N2 TEMP 100.000 WGHT 0.100000 0.318670 FVAR 0.11377 PT1 8 0.318830 0.480005 0.667408 11.00000 0.02960 0.02572 = 0.02268 -0.00029 0.00053 0.00184 P1 6 0.211262 0.524484 0.624456 11.00000 0.02420 0.02666 = 0.01987 0.00302 0.00094 0.00036 P2 6 0.429311 0.436280 0.710237 11.00000 0.02191 0.02961 = 0.01557 0.00038 0.00063 0.00022 C1 1 0.084647 0.640380 0.630360 11.00000 0.02735 0.03668 = 0.04094 0.00641 0.00052 0.00771 C2 1 0.046875 0.704377 0.605496 11.00000 0.06484 0.05637 = 0.08125 0.02673 0.00529 0.02003 AFIX 137 H2A 2 -0.008053 0.663907 0.591742 11.00000 -1.50000 H2B 2 0.142000 0.729645 0.598261 11.00000 -1.50000 H2C 2 -0.017583 0.760682 0.610516 11.00000 -1.50000 AFIX 0 C3 1 0.171880 0.707717 0.652987 11.00000 0.07671 0.06325 = 0.09886 -0.02725 -0.00805 -0.01189 AFIX 137 H3A 2 0.280176 0.713717 0.648872 11.00000 -1.50000 H3B 2 0.163472 0.676306 0.670708 11.00000 -1.50000 H3C 2 0.125239 0.774231 0.653193 11.00000 -1.50000 AFIX 0 C4 1 -0.067236 0.609170 0.644233 11.00000 0.05550 0.05187 = 0.03942 -0.00402 0.00800 0.01535 AFIX 137 H4A 2 -0.128462 0.668846 0.647570 11.00000 -1.50000 H4B 2 -0.041279 0.575714 0.661407 11.00000 -1.50000 H4C 2 -0.126300 0.563565 0.632340 11.00000 -1.50000 AFIX 0 C5 1 0.373674 0.558856 0.601284 11.00000 0.02993 0.06017 = 0.03340 0.00110 0.00859 0.00270 C6 1 0.455791 0.656121 0.611831 11.00000 0.04862 0.07186 = 0.06282 0.01401 0.01954 -0.02548 AFIX 137 H6A 2 0.552456 0.664462 0.602787 11.00000 -1.50000 H6B 2 0.476737 0.650898 0.631359 11.00000 -1.50000 H6C 2 0.389565 0.713869 0.607947 11.00000 -1.50000 AFIX 0 C7 1 0.320766 0.575463 0.570805 11.00000 0.04473 0.12140 = 0.02181 0.01331 0.01103 -0.00540 AFIX 137 H7A 2 0.249490 0.631912 0.569444 11.00000 -1.50000 H7B 2 0.269567 0.515122 0.563798 11.00000 -1.50000 H7C 2 0.410354 0.589678 0.560227 11.00000 -1.50000 AFIX 0 C8 1 0.499391 0.475972 0.604083 11.00000 0.02917 0.10586 = 0.10032 0.01513 0.03793 0.00686 AFIX 137 H8A 2 0.470063 0.419320 0.592466 11.00000 -1.50000 H8B 2 0.509317 0.453656 0.622900 11.00000 -1.50000 H8C 2 0.597585 0.502992 0.598639 11.00000 -1.50000 AFIX 0 C9 1 0.082897 0.419095 0.609096 11.00000 0.07112 0.02956 = 0.01692 -0.00310 0.00416 -0.00914 C10 1 -0.026998 0.454780 0.585051 11.00000 0.04808 0.06961 = 0.04468 -0.00085 -0.01392 -0.01357 AFIX 137 H10A 2 0.033164 0.487307 0.571335 11.00000 -1.50000 H10B 2 -0.101737 0.502226 0.591764 11.00000 -1.50000 H10C 2 -0.080936 0.397057 0.577062 11.00000 -1.50000 AFIX 0 C11 1 0.186008 0.336385 0.597375 11.00000 0.08167 0.05731 = 0.07163 -0.03941 0.01722 -0.02226 AFIX 137 H11A 2 0.262863 0.315325 0.611211 11.00000 -1.50000 H11B 2 0.237560 0.362716 0.581726 11.00000 -1.50000 H11C 2 0.122514 0.279043 0.591808 11.00000 -1.50000 AFIX 0 C12 1 -0.008814 0.369130 0.631462 11.00000 0.05546 0.04291 = 0.04450 0.00209 0.00343 -0.01137 AFIX 137 H12A 2 -0.080068 0.320094 0.623303 11.00000 -1.50000 H12B 2 -0.066534 0.420150 0.640880 11.00000 -1.50000 H12C 2 0.062130 0.335530 0.644355 11.00000 -1.50000 AFIX 0 C13 1 0.572670 0.540237 0.720891 11.00000 0.05477 0.08180 = 0.03692 0.00021 -0.00543 -0.04258 C14 1 0.701241 0.544195 0.700782 11.00000 0.05960 0.23145 = 0.11734 0.06902 0.00584 -0.08930 AFIX 137 H14A 2 0.763640 0.604042 0.704197 11.00000 -1.50000 H14B 2 0.656339 0.546401 0.682328 11.00000 -1.50000 H14C 2 0.765794 0.484670 0.702987 11.00000 -1.50000 AFIX 0 C15 1 0.491976 0.643699 0.717851 11.00000 0.16637 0.04461 = 0.27564 -0.01118 0.05528 -0.04747 AFIX 137 H15A 2 0.422469 0.653008 0.732624 11.00000 -1.50000 H15B 2 0.433439 0.646372 0.700545 11.00000 -1.50000 H15C 2 0.569301 0.696743 0.718472 11.00000 -1.50000 AFIX 0 C16 1 0.646530 0.524741 0.748970 11.00000 0.23779 0.23341 = 0.05535 0.06029 -0.07927 -0.20347 AFIX 137 H16A 2 0.643337 0.453713 0.753646 11.00000 -1.50000 H16B 2 0.590490 0.563262 0.762134 11.00000 -1.50000 H16C 2 0.753297 0.547276 0.749203 11.00000 -1.50000 AFIX 0 C17 1 0.269980 0.423155 0.735689 11.00000 0.03063 0.09383 = 0.02803 -0.00036 0.00928 -0.02344 C18 1 0.206710 0.528178 0.741630 11.00000 0.18588 0.09388 = 0.31292 -0.06045 0.21463 -0.00724 AFIX 137 H18A 2 0.156290 0.555523 0.725198 11.00000 -1.50000 H18B 2 0.291231 0.572080 0.747637 11.00000 -1.50000 H18C 2 0.132468 0.523561 0.755824 11.00000 -1.50000 AFIX 0 C19 1 0.333354 0.370576 0.763187 11.00000 0.06479 0.17188 = 0.04059 0.03199 0.01504 -0.03613 AFIX 137 H19A 2 0.248070 0.358830 0.774978 11.00000 -1.50000 H19B 2 0.409091 0.414170 0.772391 11.00000 -1.50000 H19C 2 0.381453 0.306743 0.758921 11.00000 -1.50000 AFIX 0 C20 1 0.140318 0.360312 0.725307 11.00000 0.04133 0.17188 = 0.11234 0.04043 0.00340 -0.05252 AFIX 137 H20A 2 0.061225 0.357942 0.738703 11.00000 -1.50000 H20B 2 0.177150 0.292563 0.721908 11.00000 -1.50000 H20C 2 0.097013 0.388960 0.708460 11.00000 -1.50000 AFIX 0 C21 1 0.539037 0.314699 0.706125 11.00000 0.10084 0.05951 = 0.06283 -0.00733 -0.00658 0.05156 C22 1 0.636754 0.321730 0.680790 11.00000 0.30390 0.15848 = 0.16865 0.03584 0.14060 0.16045 AFIX 137 H22A 2 0.698046 0.383008 0.681678 11.00000 -1.50000 H22B 2 0.568940 0.322858 0.664513 11.00000 -1.50000 H22C 2 0.704947 0.263763 0.680188 11.00000 -1.50000 AFIX 0 C23 1 0.424893 0.227373 0.702499 11.00000 0.40252 0.02839 = 0.13184 -0.04007 0.03496 -0.00027 AFIX 137 H23A 2 0.379391 0.212896 0.719783 11.00000 -1.50000 H23B 2 0.478893 0.168091 0.696305 11.00000 -1.50000 H23C 2 0.343876 0.245651 0.689106 11.00000 -1.50000 AFIX 0 C24 1 0.642976 0.285578 0.730272 11.00000 0.29733 0.17767 = 0.18496 0.07020 -0.07725 0.15007 H24A 2 0.721239 0.235833 0.726477 11.00000 -1.50000 H24B 2 0.589963 0.256592 0.745395 11.00000 -1.50000 H24C 2 0.701733 0.340716 0.738537 11.00000 -1.50000 PT2 8 0.500000 1.000000 0.500000 10.50000 0.02852 0.03163 = 0.02667 0.00568 -0.00246 -0.00198 P3 6 0.402627 0.971318 0.455410 11.00000 0.02196 0.03204 = 0.02568 0.00629 -0.00150 -0.00175 C25 1 0.226349 1.058218 0.447901 11.00000 0.03384 0.08447 = 0.02145 0.01057 0.00317 0.02158 C26 1 0.128628 1.027781 0.422209 11.00000 0.03624 0.09621 = 0.04991 0.03077 -0.00465 0.01395 AFIX 137 H26A 2 0.089360 0.959884 0.424428 11.00000 -1.50000 H26B 2 0.192435 1.030110 0.406458 11.00000 -1.50000 H26C 2 0.042551 1.074184 0.419564 11.00000 -1.50000 AFIX 0 C27 1 0.126711 1.059034 0.473425 11.00000 0.04536 0.21098 = 0.05128 -0.00652 0.01450 0.05809 AFIX 137 H27A 2 0.047939 1.110892 0.471365 11.00000 -1.50000 H27B 2 0.192347 1.072910 0.489526 11.00000 -1.50000 H27C 2 0.077557 0.993811 0.475338 11.00000 -1.50000 AFIX 0 C28 1 0.285258 1.168267 0.444118 11.00000 0.08385 0.05811 = 0.08275 -0.00280 -0.01241 0.04966 AFIX 137 H28A 2 0.353475 1.170538 0.428965 11.00000 -1.50000 H28B 2 0.341286 1.190091 0.460634 11.00000 -1.50000 H28C 2 0.197659 1.212632 0.440400 11.00000 -1.50000 AFIX 0 C29 1 0.562360 1.001972 0.430663 11.00000 0.02115 0.07467 = 0.03764 0.00000 0.00999 0.00904 C30 1 0.509077 1.017626 0.401279 11.00000 0.04499 0.20966 = 0.03246 0.02871 0.01785 0.02686 AFIX 137 H30A 2 0.596030 1.038880 0.390850 11.00000 -1.50000 H30B 2 0.429372 1.069130 0.400239 11.00000 -1.50000 H30C 2 0.467577 0.954933 0.393857 11.00000 -1.50000 AFIX 0 C31 1 0.690617 0.918818 0.433619 11.00000 0.03906 0.10790 = 0.08603 -0.00415 0.01881 0.02442 AFIX 137 H31A 2 0.649292 0.855057 0.426895 11.00000 -1.50000 H31B 2 0.723630 0.911855 0.452672 11.00000 -1.50000 H31C 2 0.778370 0.938038 0.423122 11.00000 -1.50000 AFIX 0 C32 1 0.649373 1.101764 0.441006 11.00000 0.07679 0.08195 = 0.09868 0.01976 0.00680 -0.04172 AFIX 137 H32A 2 0.729187 1.118981 0.428530 11.00000 -1.50000 H32B 2 0.696250 1.090313 0.459061 11.00000 -1.50000 H32C 2 0.575633 1.156725 0.441721 11.00000 -1.50000 AFIX 0 C33 1 0.342070 0.834433 0.453165 11.00000 0.08598 0.03008 = 0.14020 0.01698 -0.05282 -0.02370 C34 1 0.468523 0.766529 0.466924 11.00000 0.14692 0.05302 = 0.18771 0.06929 -0.06692 -0.00743 AFIX 137 H34A 2 0.469042 0.775555 0.486539 11.00000 -1.50000 H34B 2 0.568847 0.784988 0.460366 11.00000 -1.50000 H34C 2 0.446904 0.696501 0.462487 11.00000 -1.50000 AFIX 0 C35 1 0.319349 0.796773 0.421612 11.00000 0.19223 0.05205 = 0.16739 -0.04774 -0.08743 0.00763 AFIX 137 H35A 2 0.310130 0.723876 0.421156 11.00000 -1.50000 H35B 2 0.408119 0.817258 0.411543 11.00000 -1.50000 H35C 2 0.226282 0.826785 0.413369 11.00000 -1.50000 AFIX 0 C36 1 0.190737 0.814801 0.467073 11.00000 0.11750 0.15953 = 0.14517 0.10161 -0.03431 -0.07559 AFIX 137 H36A 2 0.166308 0.743458 0.466082 11.00000 -1.50000 H36B 2 0.108097 0.853123 0.457953 11.00000 -1.50000 H36C 2 0.201545 0.835336 0.486030 11.00000 -1.50000 AFIX 0 S1 7 0.935217 1.081874 0.665666 11.00000 0.02979 0.03202 = 0.03651 -0.00428 0.00278 0.00115 O1 4 0.844994 1.101644 0.640879 11.00000 0.04858 0.04789 = 0.04546 0.01759 -0.01109 0.00290 O2 4 0.970779 1.163872 0.684031 11.00000 0.03826 0.04114 = 0.06650 -0.01264 0.00644 -0.00931 S2 7 0.788841 0.892434 0.672083 11.00000 0.03062 0.03446 = 0.02569 -0.00235 0.00479 -0.00017 O3 4 0.789347 0.874105 0.643213 11.00000 0.04641 0.03814 = 0.03099 -0.01160 -0.00154 0.00658 O4 4 0.818303 0.809548 0.690392 11.00000 0.07409 0.03703 = 0.05086 0.01348 0.00558 0.00141 N1 3 0.881990 0.986985 0.683160 11.00000 0.01676 0.04414 = 0.02562 0.00105 -0.00354 -0.00436 C37 1 1.131543 1.043269 0.654658 11.00000 0.05675 0.04844 = 0.06341 -0.01199 0.02390 0.00323 F1 5 1.115783 0.966835 0.637169 11.00000 0.07812 0.06196 = 0.11224 -0.03073 0.05926 -0.00019 F2 5 1.194372 1.119163 0.641823 11.00000 0.07715 0.05370 = 0.10313 0.00530 0.05077 -0.01734 F3 5 1.217212 1.014387 0.675355 11.00000 0.02983 0.10758 = 0.10608 0.04135 0.00727 0.01589 C38 1 0.588097 0.925660 0.678688 11.00000 0.03724 0.04522 = 0.05335 -0.00525 0.00550 -0.00807 F4 5 0.544985 1.011602 0.664692 11.00000 0.03025 0.05441 = 0.06452 0.00056 0.00372 0.01584 F5 5 0.564056 0.943497 0.704674 11.00000 0.04741 0.10775 = 0.05727 -0.01909 0.03210 -0.00645 F6 5 0.491407 0.854780 0.669580 11.00000 0.04475 0.06070 = 0.10841 -0.01156 0.00707 -0.02260 S3 7 0.078410 0.405037 0.495480 11.00000 0.06003 0.12320 = 0.05460 -0.03595 0.02833 -0.04271 O5 4 0.013985 0.364595 0.472448 11.00000 0.07030 0.09334 = 0.05289 -0.02218 -0.01396 -0.00218 O6A 4 0.054936 0.406232 0.521612 10.50000 0.08960 0.08482 = 0.02745 0.01297 0.02927 0.00983 O6B 4 0.132222 0.307520 0.513515 10.50000 0.05803 N2 3 0.027827 0.484211 0.515737 10.50000 0.03732 0.10179 = 0.01506 0.00603 -0.01590 0.02271 C39 1 0.268615 0.448841 0.487018 11.00000 0.03894 0.11696 = 0.02680 -0.00644 0.00531 -0.00727 F7 5 0.338087 0.498450 0.506128 11.00000 0.18712 0.51608 = 0.12588 -0.15831 0.08475 -0.25671 F8 5 0.277417 0.503472 0.467803 11.00000 0.05260 0.16854 = 0.25220 0.14951 0.01239 -0.00081 F9 5 0.358074 0.379957 0.483848 11.00000 0.03968 0.09444 = 0.46245 0.09586 0.00442 0.02366 H1 2 0.173134 0.549552 0.683368 11.00000 0.33641 H2 2 0.581717 1.111520 0.491056 11.00000 0.56583 HKLF 4 REM jcm1019a_a.res in P2(1)/n REM wR2 = 0.1660, GooF = S = 0.982, Restrained GooF = 1.015 for all data REM R1 = 0.0567 for 5509 Fo > 4sig(Fo) and 0.0857 for all 7550 data REM 621 parameters refined using 25 restraints END WGHT 0.0631 10.0466 REM Highest difference peak 1.109, deepest hole -1.555, 1-sigma level 0.150 Q1 1 0.0425 0.4398 0.4910 11.00000 0.05 1.11 Q2 1 0.3679 0.4388 0.5122 11.00000 0.05 0.98 Q3 1 0.3409 0.5550 0.5009 11.00000 0.05 0.87 Q4 1 0.2806 0.5427 0.4961 11.00000 0.05 0.83 Q5 1 0.2294 0.5436 0.6718 11.00000 0.05 0.78 Q6 1 0.2369 0.4856 0.6466 11.00000 0.05 0.78 Q7 1 0.4244 1.0010 0.4804 11.00000 0.05 0.75 Q8 1 0.2518 0.4339 0.4604 11.00000 0.05 0.75 Q9 1 0.3985 0.3608 0.4772 11.00000 0.05 0.75 Q10 1 0.3015 0.3853 0.4616 11.00000 0.05 0.71 ; _shelx_res_checksum 79506 loop_ _space_group_symop_operation_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' 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 Pt1 Pt 0.31883(4) 0.48000(3) 0.66741(2) 0.02602(16) Uani 1 1 d D . . P1 P 0.2113(3) 0.52448(18) 0.62446(6) 0.0236(6) Uani 1 1 d D . . P2 P 0.4293(3) 0.43628(19) 0.71024(5) 0.0224(6) Uani 1 1 d D . . C1 C 0.0846(12) 0.6404(8) 0.6304(2) 0.035(3) Uani 1 1 d . . . C2 C 0.0469(14) 0.7044(9) 0.6055(3) 0.067(4) Uani 1 1 d . . . H2A H -0.008053 0.663907 0.591742 0.101 Uiso 1 1 calc R U . H2B H 0.142000 0.729645 0.598261 0.101 Uiso 1 1 calc R U . H2C H -0.017583 0.760682 0.610516 0.101 Uiso 1 1 calc R U . C3 C 0.1719(15) 0.7077(10) 0.6530(3) 0.080(5) Uani 1 1 d . . . H3A H 0.280176 0.713717 0.648872 0.120 Uiso 1 1 calc R U . H3B H 0.163472 0.676306 0.670708 0.120 Uiso 1 1 calc R U . H3C H 0.125239 0.774231 0.653193 0.120 Uiso 1 1 calc R U . C4 C -0.0672(13) 0.6092(9) 0.6442(2) 0.049(3) Uani 1 1 d . . . H4A H -0.128462 0.668846 0.647570 0.073 Uiso 1 1 calc R U . H4B H -0.041279 0.575714 0.661407 0.073 Uiso 1 1 calc R U . H4C H -0.126300 0.563565 0.632340 0.073 Uiso 1 1 calc R U . C5 C 0.3737(12) 0.5589(9) 0.6013(2) 0.041(3) Uani 1 1 d . . . C6 C 0.4558(13) 0.6561(9) 0.6118(3) 0.061(4) Uani 1 1 d . . . H6A H 0.552456 0.664462 0.602787 0.091 Uiso 1 1 calc R U . H6B H 0.476737 0.650898 0.631359 0.091 Uiso 1 1 calc R U . H6C H 0.389565 0.713869 0.607947 0.091 Uiso 1 1 calc R U . C7 C 0.3208(13) 0.5755(11) 0.5708(2) 0.062(4) Uani 1 1 d . . . H7A H 0.249490 0.631912 0.569444 0.094 Uiso 1 1 calc R U . H7B H 0.269567 0.515122 0.563798 0.094 Uiso 1 1 calc R U . H7C H 0.410354 0.589678 0.560227 0.094 Uiso 1 1 calc R U . C8 C 0.4994(14) 0.4760(11) 0.6041(3) 0.077(5) Uani 1 1 d . . . H8A H 0.470063 0.419320 0.592466 0.116 Uiso 1 1 calc R U . H8B H 0.509317 0.453656 0.622900 0.116 Uiso 1 1 calc R U . H8C H 0.597585 0.502992 0.598639 0.116 Uiso 1 1 calc R U . C9 C 0.0829(14) 0.4191(8) 0.6091(2) 0.039(3) Uani 1 1 d . . . C10 C -0.0270(14) 0.4548(10) 0.5851(3) 0.055(3) Uani 1 1 d . . . H10A H 0.033164 0.487307 0.571335 0.082 Uiso 1 1 calc R U . H10B H -0.101737 0.502226 0.591764 0.082 Uiso 1 1 calc R U . H10C H -0.080936 0.397057 0.577062 0.082 Uiso 1 1 calc R U . C11 C 0.1860(15) 0.3364(9) 0.5974(3) 0.070(4) Uani 1 1 d . . . H11A H 0.262863 0.315325 0.611211 0.105 Uiso 1 1 calc R U . H11B H 0.237560 0.362716 0.581726 0.105 Uiso 1 1 calc R U . H11C H 0.122514 0.279043 0.591808 0.105 Uiso 1 1 calc R U . C12 C -0.0088(13) 0.3691(8) 0.6315(2) 0.048(3) Uani 1 1 d . . . H12A H -0.080068 0.320094 0.623303 0.071 Uiso 1 1 calc R U . H12B H -0.066534 0.420150 0.640880 0.071 Uiso 1 1 calc R U . H12C H 0.062130 0.335530 0.644355 0.071 Uiso 1 1 calc R U . C13 C 0.5727(15) 0.5402(11) 0.7209(3) 0.058(4) Uani 1 1 d . . . C14 C 0.7012(17) 0.5442(15) 0.7008(3) 0.136(9) Uani 1 1 d . . . H14A H 0.763640 0.604042 0.704197 0.204 Uiso 1 1 calc R U . H14B H 0.656339 0.546401 0.682328 0.204 Uiso 1 1 calc R U . H14C H 0.765794 0.484670 0.702987 0.204 Uiso 1 1 calc R U . C15 C 0.492(2) 0.6437(11) 0.7179(5) 0.161(10) Uani 1 1 d . . . H15A H 0.422469 0.653008 0.732624 0.241 Uiso 1 1 calc R U . H15B H 0.433439 0.646372 0.700545 0.241 Uiso 1 1 calc R U . H15C H 0.569301 0.696743 0.718472 0.241 Uiso 1 1 calc R U . C16 C 0.647(2) 0.5247(15) 0.7490(4) 0.178(13) Uani 1 1 d . . . H16A H 0.643337 0.453713 0.753646 0.267 Uiso 1 1 calc R U . H16B H 0.590490 0.563262 0.762134 0.267 Uiso 1 1 calc R U . H16C H 0.753297 0.547276 0.749203 0.267 Uiso 1 1 calc R U . C17 C 0.2700(13) 0.4232(10) 0.7357(2) 0.051(4) Uani 1 1 d . . . C18 C 0.207(2) 0.5282(14) 0.7416(5) 0.192(15) Uani 1 1 d . . . H18A H 0.156290 0.555523 0.725198 0.287 Uiso 1 1 calc R U . H18B H 0.291231 0.572080 0.747637 0.287 Uiso 1 1 calc R U . H18C H 0.132468 0.523561 0.755824 0.287 Uiso 1 1 calc R U . C19 C 0.3334(15) 0.3706(13) 0.7632(3) 0.092(6) Uani 1 1 d . . . H19A H 0.248070 0.358830 0.774978 0.138 Uiso 1 1 calc R U . H19B H 0.409091 0.414170 0.772391 0.138 Uiso 1 1 calc R U . H19C H 0.381453 0.306743 0.758921 0.138 Uiso 1 1 calc R U . C20 C 0.1403(14) 0.3603(14) 0.7253(3) 0.109(7) Uani 1 1 d . . . H20A H 0.061225 0.357942 0.738703 0.163 Uiso 1 1 calc R U . H20B H 0.177150 0.292563 0.721908 0.163 Uiso 1 1 calc R U . H20C H 0.097013 0.388960 0.708460 0.163 Uiso 1 1 calc R U . C21 C 0.5390(18) 0.3147(10) 0.7061(3) 0.075(5) Uani 1 1 d D . . C22 C 0.637(3) 0.3217(16) 0.6808(4) 0.206(14) Uani 1 1 d . . . H22A H 0.698046 0.383008 0.681678 0.310 Uiso 1 1 calc R U . H22B H 0.568940 0.322858 0.664513 0.310 Uiso 1 1 calc R U . H22C H 0.704947 0.263763 0.680188 0.310 Uiso 1 1 calc R U . C23 C 0.425(3) 0.2274(11) 0.7025(4) 0.187(12) Uani 1 1 d . . . H23A H 0.379391 0.212896 0.719783 0.280 Uiso 1 1 calc R U . H23B H 0.478893 0.168091 0.696305 0.280 Uiso 1 1 calc R U . H23C H 0.343876 0.245651 0.689106 0.280 Uiso 1 1 calc R U . C24 C 0.643(2) 0.2856(12) 0.7303(4) 0.223(14) Uani 1 1 d D . . H24A H 0.721(4) 0.236(3) 0.7265(11) 0.334 Uiso 1 1 d D U . H24B H 0.590(5) 0.257(4) 0.7454(6) 0.334 Uiso 1 1 d D U . H24C H 0.702(5) 0.341(3) 0.7385(10) 0.334 Uiso 1 1 d D U . Pt2 Pt 0.500000 1.000000 0.500000 0.02905(18) Uani 1 2 d DS . P P3 P 0.4026(3) 0.9713(2) 0.45541(6) 0.0266(6) Uani 1 1 d D . . C25 C 0.2263(13) 1.0582(10) 0.4479(2) 0.047(3) Uani 1 1 d . . . C26 C 0.1286(14) 1.0278(10) 0.4222(3) 0.061(4) Uani 1 1 d . . . H26A H 0.089360 0.959884 0.424428 0.091 Uiso 1 1 calc R U . H26B H 0.192435 1.030110 0.406458 0.091 Uiso 1 1 calc R U . H26C H 0.042551 1.074184 0.419564 0.091 Uiso 1 1 calc R U . C27 C 0.1267(15) 1.0590(14) 0.4734(3) 0.102(7) Uani 1 1 d . . . H27A H 0.047939 1.110892 0.471365 0.153 Uiso 1 1 calc R U . H27B H 0.192347 1.072910 0.489526 0.153 Uiso 1 1 calc R U . H27C H 0.077557 0.993811 0.475338 0.153 Uiso 1 1 calc R U . C28 C 0.2853(16) 1.1683(9) 0.4441(3) 0.075(5) Uani 1 1 d . . . H28A H 0.353475 1.170538 0.428965 0.113 Uiso 1 1 calc R U . H28B H 0.341286 1.190091 0.460634 0.113 Uiso 1 1 calc R U . H28C H 0.197659 1.212632 0.440400 0.113 Uiso 1 1 calc R U . C29 C 0.5624(13) 1.0020(9) 0.4307(3) 0.044(3) Uani 1 1 d . . . C30 C 0.5091(15) 1.0176(13) 0.4013(3) 0.095(6) Uani 1 1 d . . . H30A H 0.596030 1.038880 0.390850 0.143 Uiso 1 1 calc R U . H30B H 0.429372 1.069130 0.400239 0.143 Uiso 1 1 calc R U . H30C H 0.467577 0.954933 0.393857 0.143 Uiso 1 1 calc R U . C31 C 0.6906(14) 0.9188(11) 0.4336(3) 0.077(5) Uani 1 1 d . . . H31A H 0.649292 0.855057 0.426895 0.116 Uiso 1 1 calc R U . H31B H 0.723630 0.911855 0.452672 0.116 Uiso 1 1 calc R U . H31C H 0.778370 0.938038 0.423122 0.116 Uiso 1 1 calc R U . C32 C 0.6494(16) 1.1018(10) 0.4410(3) 0.086(5) Uani 1 1 d . . . H32A H 0.729187 1.118981 0.428530 0.129 Uiso 1 1 calc R U . H32B H 0.696250 1.090313 0.459061 0.129 Uiso 1 1 calc R U . H32C H 0.575633 1.156725 0.441721 0.129 Uiso 1 1 calc R U . C33 C 0.3421(18) 0.8344(9) 0.4532(4) 0.087(6) Uani 1 1 d . . . C34 C 0.4685(19) 0.7665(10) 0.4669(4) 0.131(8) Uani 1 1 d . . . H34A H 0.469042 0.775555 0.486539 0.197 Uiso 1 1 calc R U . H34B H 0.568847 0.784988 0.460366 0.197 Uiso 1 1 calc R U . H34C H 0.446904 0.696501 0.462487 0.197 Uiso 1 1 calc R U . C35 C 0.319(2) 0.7968(11) 0.4216(4) 0.140(9) Uani 1 1 d . . . H35A H 0.310130 0.723876 0.421156 0.210 Uiso 1 1 calc R U . H35B H 0.408119 0.817258 0.411543 0.210 Uiso 1 1 calc R U . H35C H 0.226282 0.826785 0.413369 0.210 Uiso 1 1 calc R U . C36 C 0.191(2) 0.8148(14) 0.4671(4) 0.142(9) Uani 1 1 d . . . H36A H 0.166308 0.743458 0.466082 0.213 Uiso 1 1 calc R U . H36B H 0.108097 0.853123 0.457953 0.213 Uiso 1 1 calc R U . H36C H 0.201545 0.835336 0.486030 0.213 Uiso 1 1 calc R U . S1 S 0.9352(3) 1.08187(19) 0.66567(6) 0.0327(7) Uani 1 1 d D . . O1 O 0.8450(9) 1.1016(6) 0.64088(16) 0.048(2) Uani 1 1 d . . . O2 O 0.9708(8) 1.1639(5) 0.68403(16) 0.049(2) Uani 1 1 d . . . S2 S 0.7888(3) 0.8924(2) 0.67208(6) 0.0302(6) Uani 1 1 d D . . O3 O 0.7893(8) 0.8741(5) 0.64321(15) 0.0386(19) Uani 1 1 d . . . O4 O 0.8183(9) 0.8095(5) 0.69039(16) 0.054(2) Uani 1 1 d . . . N1 N 0.8820(9) 0.9870(5) 0.68316(18) 0.029(2) Uani 1 1 d D . . C37 C 1.1315(16) 1.0433(10) 0.6547(3) 0.056(4) Uani 1 1 d . . . F1 F 1.1158(9) 0.9668(6) 0.63717(19) 0.082(3) Uani 1 1 d . . . F2 F 1.1944(8) 1.1192(5) 0.64182(16) 0.077(2) Uani 1 1 d . . . F3 F 1.2172(8) 1.0144(6) 0.6754(2) 0.081(3) Uani 1 1 d . . . C38 C 0.5881(13) 0.9257(9) 0.6787(3) 0.045(3) Uani 1 1 d . . . F4 F 0.5450(8) 1.0116(5) 0.66469(16) 0.050(2) Uani 1 1 d . . . F5 F 0.5641(8) 0.9435(6) 0.70467(15) 0.070(2) Uani 1 1 d . . . F6 F 0.4914(8) 0.8548(5) 0.66958(16) 0.071(2) Uani 1 1 d . . . S3 S 0.0784(4) 0.4050(3) 0.49548(8) 0.0785(14) Uani 1 1 d D U . O5 O 0.0140(10) 0.3646(7) 0.47245(18) 0.073(3) Uani 1 1 d D . . O6A O 0.055(2) 0.4062(15) 0.5216(2) 0.066(6) Uani 0.5 1 d D U P O6B O 0.1322(18) 0.3075(10) 0.5135(3) 0.058(5) Uiso 0.5 1 d D . P N2 N 0.028(2) 0.4842(15) 0.5157(3) 0.052(6) Uani 0.5 1 d D U P C39 C 0.2686(16) 0.4488(14) 0.4870(3) 0.061(4) Uani 1 1 d . . . F7 F 0.3381(17) 0.4984(17) 0.5061(3) 0.274(13) Uani 1 1 d . . . F8 F 0.2774(11) 0.5035(9) 0.4678(3) 0.158(7) Uani 1 1 d . . . F9 F 0.3581(10) 0.3800(8) 0.4838(4) 0.199(8) Uani 1 1 d . . . H1 H 0.173(19) 0.550(16) 0.6834(9) 0.34(13) Uiso 1 1 d D . . H2 H 0.58(4) 1.112(14) 0.491(3) 0.6(2) Uiso 1 1 d 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 Pt1 0.0296(3) 0.0257(2) 0.0227(3) -0.00029(17) 0.0005(2) 0.00184(16) P1 0.0242(14) 0.0267(14) 0.0199(16) 0.0030(12) 0.0009(12) 0.0004(10) P2 0.0219(14) 0.0296(14) 0.0156(14) 0.0004(11) 0.0006(12) 0.0002(10) C1 0.027(6) 0.037(6) 0.041(7) 0.006(6) 0.001(5) 0.008(5) C2 0.065(9) 0.056(8) 0.081(11) 0.027(8) 0.005(8) 0.020(7) C3 0.077(10) 0.063(9) 0.099(13) -0.027(9) -0.008(9) -0.012(8) C4 0.056(8) 0.052(7) 0.039(8) -0.004(6) 0.008(6) 0.015(6) C5 0.030(7) 0.060(8) 0.033(7) 0.001(6) 0.009(6) 0.003(5) C6 0.049(8) 0.072(9) 0.063(10) 0.014(7) 0.020(7) -0.025(7) C7 0.045(8) 0.121(13) 0.022(8) 0.013(7) 0.011(6) -0.005(8) C8 0.029(8) 0.106(13) 0.100(13) 0.015(10) 0.038(8) 0.007(7) C9 0.071(9) 0.030(6) 0.017(6) -0.003(5) 0.004(6) -0.009(6) C10 0.048(8) 0.070(9) 0.045(9) -0.001(7) -0.014(7) -0.014(7) C11 0.082(10) 0.057(8) 0.072(11) -0.039(8) 0.017(8) -0.022(7) C12 0.055(8) 0.043(7) 0.045(8) 0.002(6) 0.003(6) -0.011(6) C13 0.055(9) 0.082(10) 0.037(9) 0.000(7) -0.005(7) -0.043(7) C14 0.060(11) 0.23(2) 0.117(16) 0.069(15) 0.006(11) -0.089(13) C15 0.17(2) 0.045(10) 0.28(3) -0.011(15) 0.055(19) -0.047(12) C16 0.24(3) 0.23(2) 0.055(13) 0.060(14) -0.079(15) -0.20(2) C17 0.031(7) 0.094(11) 0.028(7) 0.000(7) 0.009(6) -0.023(6) C18 0.19(2) 0.094(15) 0.31(3) -0.060(18) 0.21(2) -0.007(15) C19 0.065(10) 0.172(18) 0.041(9) 0.032(10) 0.015(8) -0.036(10) C20 0.041(9) 0.172(19) 0.112(15) 0.040(13) 0.003(9) -0.053(10) C21 0.101(12) 0.060(9) 0.063(11) -0.007(8) -0.007(9) 0.052(9) C22 0.30(3) 0.16(2) 0.17(2) 0.036(17) 0.14(2) 0.16(2) C23 0.40(4) 0.028(9) 0.132(19) -0.040(11) 0.03(2) 0.000(15) C24 0.30(3) 0.18(2) 0.18(3) 0.07(2) -0.08(2) 0.15(2) Pt2 0.0285(3) 0.0316(3) 0.0267(4) 0.0057(3) -0.0025(3) -0.0020(2) P3 0.0220(14) 0.0320(15) 0.0257(17) 0.0063(13) -0.0015(12) -0.0018(11) C25 0.034(7) 0.084(10) 0.021(7) 0.011(6) 0.003(6) 0.022(6) C26 0.036(7) 0.096(11) 0.050(10) 0.031(8) -0.005(7) 0.014(7) C27 0.045(9) 0.21(2) 0.051(11) -0.007(11) 0.015(8) 0.058(11) C28 0.084(11) 0.058(9) 0.083(12) -0.003(8) -0.012(9) 0.050(8) C29 0.021(6) 0.075(9) 0.038(9) 0.000(6) 0.010(6) 0.009(5) C30 0.045(9) 0.21(2) 0.032(10) 0.029(10) 0.018(7) 0.027(10) C31 0.039(8) 0.108(13) 0.086(12) -0.004(10) 0.019(8) 0.024(8) C32 0.077(11) 0.082(11) 0.099(13) 0.020(10) 0.007(9) -0.042(9) C33 0.086(12) 0.030(7) 0.140(16) 0.017(9) -0.053(11) -0.024(7) C34 0.147(16) 0.053(10) 0.19(2) 0.069(12) -0.067(15) -0.007(10) C35 0.19(2) 0.052(10) 0.17(2) -0.048(12) -0.087(18) 0.008(11) C36 0.118(16) 0.160(19) 0.145(19) 0.102(16) -0.034(14) -0.076(14) S1 0.0298(15) 0.0320(14) 0.0365(18) -0.0043(13) 0.0028(14) 0.0011(11) O1 0.049(5) 0.048(5) 0.045(5) 0.018(4) -0.011(4) 0.003(4) O2 0.038(5) 0.041(5) 0.067(6) -0.013(4) 0.006(4) -0.009(4) S2 0.0306(15) 0.0345(15) 0.0257(17) -0.0024(13) 0.0048(13) -0.0002(11) O3 0.046(5) 0.038(4) 0.031(5) -0.012(4) -0.002(4) 0.007(3) O4 0.074(6) 0.037(4) 0.051(6) 0.013(4) 0.006(5) 0.001(4) N1 0.017(4) 0.044(5) 0.026(6) 0.001(4) -0.004(4) -0.004(4) C37 0.057(9) 0.048(8) 0.063(11) -0.012(8) 0.024(9) 0.003(7) F1 0.078(6) 0.062(5) 0.112(8) -0.031(5) 0.059(6) 0.000(4) F2 0.077(5) 0.054(5) 0.103(7) 0.005(4) 0.051(5) -0.017(4) F3 0.030(5) 0.108(7) 0.106(8) 0.041(6) 0.007(5) 0.016(4) C38 0.037(7) 0.045(7) 0.053(9) -0.005(7) 0.006(7) -0.008(6) F4 0.030(4) 0.054(4) 0.065(6) 0.001(4) 0.004(4) 0.016(3) F5 0.047(5) 0.108(7) 0.057(5) -0.019(5) 0.032(4) -0.006(4) F6 0.045(4) 0.061(5) 0.108(7) -0.012(5) 0.007(4) -0.023(4) S3 0.060(3) 0.123(4) 0.055(3) -0.036(3) 0.028(2) -0.043(2) O5 0.070(6) 0.093(7) 0.053(6) -0.022(6) -0.014(5) -0.002(5) O6A 0.090(15) 0.085(13) 0.027(8) 0.013(10) 0.029(10) 0.010(12) N2 0.037(12) 0.102(14) 0.015(11) 0.006(9) -0.016(10) 0.023(12) C39 0.039(9) 0.117(14) 0.027(8) -0.006(9) 0.005(7) -0.007(9) F7 0.187(14) 0.52(3) 0.126(13) -0.158(16) 0.085(11) -0.257(18) F8 0.053(6) 0.169(11) 0.252(17) 0.150(12) 0.012(8) -0.001(6) F9 0.040(6) 0.094(8) 0.46(3) 0.096(11) 0.004(9) 0.024(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' N N 0.0061 0.0033 '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' F F 0.0171 0.0103 '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' S S 0.1246 0.1234 '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 P1 Pt1 P2 179.32(9) . . P1 Pt1 H1 90.3(4) . . P2 Pt1 H1 90.1(4) . . C5 P1 C1 109.9(5) . . C5 P1 C9 111.7(5) . . C1 P1 C9 108.6(5) . . C5 P1 Pt1 108.9(4) . . C1 P1 Pt1 105.8(4) . . C9 P1 Pt1 111.7(4) . . C21 P2 C17 111.9(7) . . C21 P2 C13 108.8(7) . . C17 P2 C13 111.4(6) . . C21 P2 Pt1 107.6(5) . . C17 P2 Pt1 109.4(4) . . C13 P2 Pt1 107.5(4) . . C2 C1 C4 110.2(9) . . C2 C1 C3 109.2(10) . . C4 C1 C3 103.1(9) . . C2 C1 P1 115.7(8) . . C4 C1 P1 110.5(7) . . C3 C1 P1 107.4(7) . . C1 C2 H2A 109.5 . . C1 C2 H2B 109.5 . . H2A C2 H2B 109.5 . . C1 C2 H2C 109.5 . . H2A C2 H2C 109.5 . . H2B C2 H2C 109.5 . . C1 C3 H3A 109.5 . . C1 C3 H3B 109.5 . . H3A C3 H3B 109.5 . . C1 C3 H3C 109.5 . . H3A C3 H3C 109.5 . . H3B C3 H3C 109.5 . . C1 C4 H4A 109.5 . . C1 C4 H4B 109.5 . . H4A C4 H4B 109.5 . . C1 C4 H4C 109.5 . . H4A C4 H4C 109.5 . . H4B C4 H4C 109.5 . . C8 C5 C6 104.6(10) . . C8 C5 C7 111.1(10) . . C6 C5 C7 108.3(10) . . C8 C5 P1 108.1(8) . . C6 C5 P1 109.8(8) . . C7 C5 P1 114.5(7) . . C5 C6 H6A 109.5 . . C5 C6 H6B 109.5 . . H6A C6 H6B 109.5 . . C5 C6 H6C 109.5 . . H6A C6 H6C 109.5 . . H6B C6 H6C 109.5 . . C5 C7 H7A 109.5 . . C5 C7 H7B 109.5 . . H7A C7 H7B 109.5 . . C5 C7 H7C 109.5 . . H7A C7 H7C 109.5 . . H7B C7 H7C 109.5 . . C5 C8 H8A 109.5 . . C5 C8 H8B 109.5 . . H8A C8 H8B 109.5 . . C5 C8 H8C 109.5 . . H8A C8 H8C 109.5 . . H8B C8 H8C 109.5 . . C12 C9 C11 106.6(9) . . C12 C9 C10 110.9(10) . . C11 C9 C10 106.1(9) . . C12 C9 P1 110.0(7) . . C11 C9 P1 109.3(8) . . C10 C9 P1 113.6(7) . . C9 C10 H10A 109.5 . . C9 C10 H10B 109.5 . . H10A C10 H10B 109.5 . . C9 C10 H10C 109.5 . . H10A C10 H10C 109.5 . . H10B C10 H10C 109.5 . . C9 C11 H11A 109.5 . . C9 C11 H11B 109.5 . . H11A C11 H11B 109.5 . . C9 C11 H11C 109.5 . . H11A C11 H11C 109.5 . . H11B C11 H11C 109.5 . . C9 C12 H12A 109.5 . . C9 C12 H12B 109.5 . . H12A C12 H12B 109.5 . . C9 C12 H12C 109.5 . . H12A C12 H12C 109.5 . . H12B C12 H12C 109.5 . . C16 C13 C14 107.8(13) . . C16 C13 C15 112.4(15) . . C14 C13 C15 104.3(13) . . C16 C13 P2 113.3(9) . . C14 C13 P2 109.4(10) . . C15 C13 P2 109.2(10) . . C13 C14 H14A 109.5 . . C13 C14 H14B 109.5 . . H14A C14 H14B 109.5 . . C13 C14 H14C 109.5 . . H14A C14 H14C 109.5 . . H14B C14 H14C 109.5 . . C13 C15 H15A 109.5 . . C13 C15 H15B 109.5 . . H15A C15 H15B 109.5 . . C13 C15 H15C 109.5 . . H15A C15 H15C 109.5 . . H15B C15 H15C 109.5 . . C13 C16 H16A 109.5 . . C13 C16 H16B 109.5 . . H16A C16 H16B 109.5 . . C13 C16 H16C 109.5 . . H16A C16 H16C 109.5 . . H16B C16 H16C 109.5 . . C20 C17 C18 108.0(14) . . C20 C17 C19 105.9(11) . . C18 C17 C19 110.4(13) . . C20 C17 P2 112.7(9) . . C18 C17 P2 108.5(9) . . C19 C17 P2 111.3(8) . . C17 C18 H18A 109.5 . . C17 C18 H18B 109.5 . . H18A C18 H18B 109.5 . . C17 C18 H18C 109.5 . . H18A C18 H18C 109.5 . . H18B C18 H18C 109.5 . . C17 C19 H19A 109.5 . . C17 C19 H19B 109.5 . . H19A C19 H19B 109.5 . . C17 C19 H19C 109.5 . . H19A C19 H19C 109.5 . . H19B C19 H19C 109.5 . . C17 C20 H20A 109.5 . . C17 C20 H20B 109.5 . . H20A C20 H20B 109.5 . . C17 C20 H20C 109.5 . . H20A C20 H20C 109.5 . . H20B C20 H20C 109.5 . . C24 C21 C23 104.9(14) . . C24 C21 C22 108.8(15) . . C23 C21 C22 109.1(16) . . C24 C21 P2 114.9(10) . . C23 C21 P2 109.6(12) . . C22 C21 P2 109.4(11) . . C21 C22 H22A 109.5 . . C21 C22 H22B 109.5 . . H22A C22 H22B 109.5 . . C21 C22 H22C 109.5 . . H22A C22 H22C 109.5 . . H22B C22 H22C 109.5 . . C21 C23 H23A 109.5 . . C21 C23 H23B 109.5 . . H23A C23 H23B 109.5 . . C21 C23 H23C 109.5 . . H23A C23 H23C 109.5 . . H23B C23 H23C 109.5 . . C21 C24 H24A 115(3) . . C21 C24 H24B 115(3) . . H24A C24 H24B 104(4) . . C21 C24 H24C 115(3) . . H24A C24 H24C 104(4) . . H24B C24 H24C 104(4) . . P3 Pt2 P3 180.0 3_676 . P3 Pt2 H2 88(3) 3_676 . P3 Pt2 H2 92(3) . . C33 P3 C29 111.8(7) . . C33 P3 C25 110.3(6) . . C29 P3 C25 109.6(5) . . C33 P3 Pt2 107.3(5) . . C29 P3 Pt2 108.5(4) . . C25 P3 Pt2 109.2(4) . . C26 C25 C27 111.0(11) . . C26 C25 C28 108.5(10) . . C27 C25 C28 106.6(12) . . C26 C25 P3 113.5(9) . . C27 C25 P3 108.2(8) . . C28 C25 P3 108.7(8) . . C25 C26 H26A 109.5 . . C25 C26 H26B 109.5 . . H26A C26 H26B 109.5 . . C25 C26 H26C 109.5 . . H26A C26 H26C 109.5 . . H26B C26 H26C 109.5 . . C25 C27 H27A 109.5 . . C25 C27 H27B 109.5 . . H27A C27 H27B 109.5 . . C25 C27 H27C 109.5 . . H27A C27 H27C 109.5 . . H27B C27 H27C 109.5 . . C25 C28 H28A 109.5 . . C25 C28 H28B 109.5 . . H28A C28 H28B 109.5 . . C25 C28 H28C 109.5 . . H28A C28 H28C 109.5 . . H28B C28 H28C 109.5 . . C30 C29 C31 111.7(11) . . C30 C29 C32 108.1(12) . . C31 C29 C32 103.4(11) . . C30 C29 P3 115.8(8) . . C31 C29 P3 108.6(9) . . C32 C29 P3 108.4(8) . . C29 C30 H30A 109.5 . . C29 C30 H30B 109.5 . . H30A C30 H30B 109.5 . . C29 C30 H30C 109.5 . . H30A C30 H30C 109.5 . . H30B C30 H30C 109.5 . . C29 C31 H31A 109.5 . . C29 C31 H31B 109.5 . . H31A C31 H31B 109.5 . . C29 C31 H31C 109.5 . . H31A C31 H31C 109.5 . . H31B C31 H31C 109.5 . . C29 C32 H32A 109.5 . . C29 C32 H32B 109.5 . . H32A C32 H32B 109.5 . . C29 C32 H32C 109.5 . . H32A C32 H32C 109.5 . . H32B C32 H32C 109.5 . . C36 C33 C34 108.0(14) . . C36 C33 C35 107.6(12) . . C34 C33 C35 106.8(15) . . C36 C33 P3 112.3(13) . . C34 C33 P3 110.1(9) . . C35 C33 P3 111.8(11) . . C33 C34 H34A 109.5 . . C33 C34 H34B 109.5 . . H34A C34 H34B 109.5 . . C33 C34 H34C 109.5 . . H34A C34 H34C 109.5 . . H34B C34 H34C 109.5 . . C33 C35 H35A 109.5 . . C33 C35 H35B 109.5 . . H35A C35 H35B 109.5 . . C33 C35 H35C 109.5 . . H35A C35 H35C 109.5 . . H35B C35 H35C 109.5 . . C33 C36 H36A 109.5 . . C33 C36 H36B 109.5 . . H36A C36 H36B 109.5 . . C33 C36 H36C 109.5 . . H36A C36 H36C 109.5 . . H36B C36 H36C 109.5 . . O2 S1 O1 119.0(5) . . O2 S1 N1 108.5(5) . . O1 S1 N1 116.0(5) . . O2 S1 C37 102.5(6) . . O1 S1 C37 105.7(6) . . N1 S1 C37 103.0(5) . . O4 S2 O3 118.6(5) . . O4 S2 N1 108.6(5) . . O3 S2 N1 116.8(5) . . O4 S2 C38 102.5(5) . . O3 S2 C38 105.0(5) . . N1 S2 C38 102.8(5) . . S2 N1 S1 126.5(6) . . F3 C37 F2 111.7(13) . . F3 C37 F1 108.7(12) . . F2 C37 F1 107.8(11) . . F3 C37 S1 110.5(9) . . F2 C37 S1 109.1(9) . . F1 C37 S1 109.0(10) . . F6 C38 F5 109.2(10) . . F6 C38 F4 105.5(11) . . F5 C38 F4 106.4(10) . . F6 C38 S2 111.0(8) . . F5 C38 S2 113.8(9) . . F4 C38 S2 110.4(8) . . O6A S3 O5 138.6(10) . . O6A S3 N2 44.8(9) . . O5 S3 N2 134.5(8) . . O6A S3 O6B 61.8(9) . . O5 S3 O6B 103.8(7) . . N2 S3 O6B 106.1(8) . . O6A S3 N2 101.0(11) . 3_566 O5 S3 N2 83.2(7) . 3_566 N2 S3 N2 58.8(10) . 3_566 O6B S3 N2 160.7(9) . 3_566 O6A S3 C39 113.8(10) . . O5 S3 C39 106.3(6) . . N2 S3 C39 102.6(10) . . O6B S3 C39 98.0(9) . . N2 S3 C39 97.1(10) 3_566 . S3 N2 N2 69.2(10) . 3_566 S3 N2 S3 121.2(10) . 3_566 N2 N2 S3 52.1(9) 3_566 3_566 F8 C39 F9 107.0(14) . . F8 C39 F7 102.9(18) . . F9 C39 F7 101.6(17) . . F8 C39 S3 117.8(12) . . F9 C39 S3 112.3(14) . . F7 C39 S3 113.6(10) . . loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 Pt1 P1 2.318(3) . Pt1 P2 2.319(3) . Pt1 H1 1.75(9) . P1 C5 1.882(10) . P1 C1 1.897(10) . P1 C9 1.898(11) . P2 C21 1.866(12) . P2 C17 1.889(10) . P2 C13 1.892(12) . C1 C2 1.495(15) . C1 C4 1.546(14) . C1 C3 1.573(16) . C2 H2A 0.9600 . C2 H2B 0.9600 . C2 H2C 0.9600 . C3 H3A 0.9600 . C3 H3B 0.9600 . C3 H3C 0.9600 . C4 H4A 0.9600 . C4 H4B 0.9600 . C4 H4C 0.9600 . C5 C8 1.532(16) . C5 C6 1.534(15) . C5 C7 1.544(15) . C6 H6A 0.9600 . C6 H6B 0.9600 . C6 H6C 0.9600 . C7 H7A 0.9600 . C7 H7B 0.9600 . C7 H7C 0.9600 . C8 H8A 0.9600 . C8 H8B 0.9600 . C8 H8C 0.9600 . C9 C12 1.517(13) . C9 C11 1.525(15) . C9 C10 1.540(16) . C10 H10A 0.9600 . C10 H10B 0.9600 . C10 H10C 0.9600 . C11 H11A 0.9600 . C11 H11B 0.9600 . C11 H11C 0.9600 . C12 H12A 0.9600 . C12 H12B 0.9600 . C12 H12C 0.9600 . C13 C16 1.49(2) . C13 C14 1.504(18) . C13 C15 1.53(2) . C14 H14A 0.9600 . C14 H14B 0.9600 . C14 H14C 0.9600 . C15 H15A 0.9600 . C15 H15B 0.9600 . C15 H15C 0.9600 . C16 H16A 0.9600 . C16 H16B 0.9600 . C16 H16C 0.9600 . C17 C20 1.455(16) . C17 C18 1.51(2) . C17 C19 1.578(17) . C18 H18A 0.9600 . C18 H18B 0.9600 . C18 H18C 0.9600 . C19 H19A 0.9600 . C19 H19B 0.9600 . C19 H19C 0.9600 . C20 H20A 0.9600 . C20 H20B 0.9600 . C20 H20C 0.9600 . C21 C24 1.49(2) . C21 C23 1.51(2) . C21 C22 1.52(2) . C22 H22A 0.9600 . C22 H22B 0.9600 . C22 H22C 0.9600 . C23 H23A 0.9600 . C23 H23B 0.9600 . C23 H23C 0.9600 . C24 H24A 0.9590(11) . C24 H24B 0.9590(12) . C24 H24C 0.9590(12) . Pt2 P3 2.317(3) 3_676 Pt2 P3 2.317(3) . Pt2 H2 1.69(10) . P3 C33 1.871(12) . P3 C29 1.903(11) . P3 C25 1.913(11) . C25 C26 1.524(17) . C25 C27 1.536(15) . C25 C28 1.543(17) . C26 H26A 0.9600 . C26 H26B 0.9600 . C26 H26C 0.9600 . C27 H27A 0.9600 . C27 H27B 0.9600 . C27 H27C 0.9600 . C28 H28A 0.9600 . C28 H28B 0.9600 . C28 H28C 0.9600 . C29 C30 1.493(16) . C29 C31 1.550(16) . C29 C32 1.578(17) . C30 H30A 0.9600 . C30 H30B 0.9600 . C30 H30C 0.9600 . C31 H31A 0.9600 . C31 H31B 0.9600 . C31 H31C 0.9600 . C32 H32A 0.9600 . C32 H32B 0.9600 . C32 H32C 0.9600 . C33 C36 1.51(2) . C33 C34 1.532(18) . C33 C35 1.61(2) . C34 H34A 0.9600 . C34 H34B 0.9600 . C34 H34C 0.9600 . C35 H35A 0.9600 . C35 H35B 0.9600 . C35 H35C 0.9600 . C36 H36A 0.9600 . C36 H36B 0.9600 . C36 H36C 0.9600 . S1 O2 1.422(7) . S1 O1 1.425(8) . S1 N1 1.586(7) . S1 C37 1.856(13) . S2 O4 1.420(8) . S2 O3 1.423(7) . S2 N1 1.558(7) . S2 C38 1.815(12) . C37 F3 1.275(16) . C37 F2 1.304(14) . C37 F1 1.317(15) . C38 F6 1.309(12) . C38 F5 1.309(13) . C38 F4 1.359(13) . S3 O6A 1.294(11) . S3 O5 1.335(8) . S3 N2 1.508(15) . S3 O6B 1.607(12) . S3 N2 1.787(17) 3_566 S3 C39 1.791(14) . N2 N2 1.63(3) 3_566 C39 F8 1.182(17) . C39 F9 1.199(17) . C39 F7 1.261(17) .