#------------------------------------------------------------------------------ #$Date: 2019-05-18 04:10:05 +0300 (Sat, 18 May 2019) $ #$Revision: 215289 $ #$URL: file:///home/coder/svn-repositories/cod/cif/7/12/34/7123497.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_7123497 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 'C26 H54 Ag F6 N O4 P2 Pt S2' _chemical_formula_weight 987.72 _space_group_crystal_system orthorhombic _space_group_IT_number 61 _space_group_name_Hall '-P 2ac 2ab' _space_group_name_H-M_alt 'P b c a' _symmetry_space_group_name_Hall '-P 2ac 2ab' _symmetry_space_group_name_H-M 'P b c a' _atom_sites_solution_hydrogens geom _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 90 _cell_angle_gamma 90 _cell_formula_units_Z 8 _cell_length_a 21.294(2) _cell_length_b 15.9689(16) _cell_length_c 21.9021(19) _cell_measurement_reflns_used 9187 _cell_measurement_temperature 296(2) _cell_measurement_theta_max 27.96 _cell_measurement_theta_min 2.30 _cell_volume 7447.6(12) _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 296(2) _diffrn_measured_fraction_theta_full 1.000 _diffrn_measured_fraction_theta_max 0.999 _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 0.0430 _diffrn_reflns_av_unetI/netI 0.0188 _diffrn_reflns_Laue_measured_fraction_full 1.000 _diffrn_reflns_Laue_measured_fraction_max 0.999 _diffrn_reflns_limit_h_max 30 _diffrn_reflns_limit_h_min -30 _diffrn_reflns_limit_k_max 22 _diffrn_reflns_limit_k_min -22 _diffrn_reflns_limit_l_max 31 _diffrn_reflns_limit_l_min -31 _diffrn_reflns_number 243721 _diffrn_reflns_point_group_measured_fraction_full 1.000 _diffrn_reflns_point_group_measured_fraction_max 0.999 _diffrn_reflns_theta_full 25.242 _diffrn_reflns_theta_max 30.576 _diffrn_reflns_theta_min 1.845 _exptl_absorpt_coefficient_mu 4.537 _exptl_absorpt_correction_T_max 0.7461 _exptl_absorpt_correction_T_min 0.5312 _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 1.762 _exptl_crystal_description prism _exptl_crystal_F_000 3920 _exptl_crystal_size_max 0.23 _exptl_crystal_size_mid 0.19 _exptl_crystal_size_min 0.17 _refine_diff_density_max 1.275 _refine_diff_density_min -2.502 _refine_diff_density_rms 0.130 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.265 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 466 _refine_ls_number_reflns 11422 _refine_ls_number_restraints 39 _refine_ls_restrained_S_all 1.268 _refine_ls_R_factor_all 0.0680 _refine_ls_R_factor_gt 0.0460 _refine_ls_shift/su_max 0.002 _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^+0.8342P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.1580 _refine_ls_wR_factor_ref 0.1741 _reflns_Friedel_coverage 0.000 _reflns_number_gt 8493 _reflns_number_total 11422 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file c9cc03008e2.cif _cod_data_source_block 2 _cod_database_code 7123497 _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 jcm1519a_a.res in Pbca jcm1519a.res created by SHELXL-2018/3 at 16:27:17 on 01-Apr-2019 CELL 0.71073 21.2938 15.9689 21.9021 90.000 90.000 90.000 ZERR 8.000 0.0021 0.0016 0.0019 0.000 0.000 0.000 LATT 1 SYMM 1/2-X, -Y, 1/2+Z SYMM -X, 1/2+Y, 1/2-Z SYMM 1/2+X, 1/2-Y, -Z SFAC C H O P Ag Pt N S F UNIT 208 432 32 16 8 8 8 16 48 L.S. 10 ACTA BOND $H FMAP 2 PLAN 2 HTAB C24A F4 conf htab sadi c22a c23a c23a c24a c24a c22a sadi c22b c23b c23b c24b c24b c22b sadi c18b c19b c19b c20b c20b c18b sadi c14a c15a c15a c16a c16a c14a sadi c13a c14a c13a c15a c13a c16a sadi c14b c15b c15b c16b c16b c14b sadi c13b c14b c13b c15b c13b c16b sadi c18a c19a c19a c20a c20a c18a sadi c17a c18a c17a c19a c17a c20a sadi c17b c18b c17b c19b c17b c20b sadi c21a c22a c21a c23a c21a c24a sadi c21b c22b c21b c23b c21b c24b sadi p2 c21a p2 c21b p2 c17a p2 c17b p2 c13a p2 c13b FREE C16B C19B FREE C17B C16B FREE C22A C15A TEMP 23.000 WGHT 0.100000 0.834160 FVAR 0.09468 0.57439 0.59469 0.65883 PART 1 PT1 6 0.738724 0.616939 0.477873 11.00000 0.02783 0.04160 = 0.03613 0.00064 0.00402 0.00064 AG1 5 0.831296 0.631643 0.397172 11.00000 0.04221 0.14733 = 0.04365 -0.01276 0.00053 0.02709 P1 4 0.658367 0.616356 0.406660 11.00000 0.02395 0.04030 = 0.05450 -0.00226 -0.00193 -0.00175 P2 4 0.803774 0.598811 0.561808 11.00000 0.04842 0.05108 = 0.03494 0.00349 -0.00131 0.00442 C1 1 0.652697 0.507840 0.370081 11.00000 0.05995 0.05923 = 0.05643 -0.01229 -0.00540 0.00775 C2 1 0.610500 0.504004 0.312875 11.00000 0.07090 0.09374 = 0.05718 -0.03794 -0.02141 0.01934 AFIX 137 H2A 2 0.628414 0.537971 0.281180 11.00000 -1.50000 H2B 2 0.569383 0.524549 0.322817 11.00000 -1.50000 H2C 2 0.607448 0.447108 0.299036 11.00000 -1.50000 AFIX 0 C3 1 0.627848 0.444567 0.420566 11.00000 0.13159 0.05667 = 0.08922 0.01351 -0.02322 -0.02385 AFIX 137 H3A 2 0.628941 0.388529 0.404731 11.00000 -1.50000 H3B 2 0.585488 0.458853 0.431366 11.00000 -1.50000 H3C 2 0.654096 0.448080 0.456110 11.00000 -1.50000 AFIX 0 C4 1 0.717764 0.479572 0.352869 11.00000 0.07657 0.09368 = 0.05697 -0.02575 -0.00411 0.04063 AFIX 137 H4A 2 0.716543 0.421921 0.340501 11.00000 -1.50000 H4B 2 0.745199 0.485507 0.387380 11.00000 -1.50000 H4C 2 0.733051 0.513259 0.319747 11.00000 -1.50000 AFIX 0 C5 1 0.581661 0.636781 0.449190 11.00000 0.03323 0.12134 = 0.10526 -0.05860 0.00428 0.00173 C6 1 0.578909 0.594590 0.507358 11.00000 0.05042 0.20567 = 0.08147 -0.07028 0.02706 -0.02191 AFIX 137 H6A 2 0.537277 0.599244 0.523833 11.00000 -1.50000 H6B 2 0.608334 0.619893 0.534972 11.00000 -1.50000 H6C 2 0.589285 0.536553 0.501986 11.00000 -1.50000 AFIX 0 C7 1 0.521335 0.611532 0.412802 11.00000 0.02621 0.15116 = 0.13834 -0.04818 -0.00181 -0.00344 AFIX 137 H7A 2 0.524040 0.553661 0.401228 11.00000 -1.50000 H7B 2 0.517964 0.645599 0.376836 11.00000 -1.50000 H7C 2 0.484987 0.619844 0.438013 11.00000 -1.50000 AFIX 0 C8 1 0.584940 0.738212 0.462960 11.00000 0.09208 0.16450 = 0.31065 -0.17781 -0.04443 0.05535 AFIX 137 H8A 2 0.555125 0.752355 0.494179 11.00000 -1.50000 H8B 2 0.575166 0.768531 0.426323 11.00000 -1.50000 H8C 2 0.626436 0.752798 0.476393 11.00000 -1.50000 AFIX 0 C9 1 0.665387 0.698347 0.343164 11.00000 0.10203 0.08518 = 0.16680 0.07126 -0.08541 -0.03846 C10 1 0.602096 0.721120 0.313113 11.00000 0.09774 0.08977 = 0.16996 0.06090 -0.08632 -0.02679 AFIX 137 H10A 2 0.584066 0.768368 0.333781 11.00000 -1.50000 H10B 2 0.574001 0.674260 0.315908 11.00000 -1.50000 H10C 2 0.608851 0.734897 0.270956 11.00000 -1.50000 AFIX 0 C11 1 0.715098 0.659654 0.293385 11.00000 0.06094 0.23678 = 0.06286 0.06275 -0.01546 -0.04077 AFIX 137 H11A 2 0.703982 0.602699 0.284444 11.00000 -1.50000 H11B 2 0.756786 0.661425 0.310022 11.00000 -1.50000 H11C 2 0.713617 0.692195 0.256559 11.00000 -1.50000 AFIX 0 C12 1 0.692281 0.780570 0.369128 11.00000 0.10005 0.07054 = 0.15356 0.03528 -0.04623 -0.03176 AFIX 137 H12A 2 0.693879 0.822004 0.337409 11.00000 -1.50000 H12B 2 0.733859 0.770780 0.384498 11.00000 -1.50000 H12C 2 0.665859 0.800140 0.401650 11.00000 -1.50000 AFIX 0 S1 8 0.943931 0.540635 0.318730 11.00000 0.08385 0.08965 = 0.09509 0.01377 0.03811 0.03077 S2 8 0.924823 0.710822 0.295716 11.00000 0.06009 0.08370 = 0.08552 0.02393 0.00809 0.01194 F1 9 0.913816 0.532098 0.204705 11.00000 0.21352 0.26220 = 0.10531 -0.00920 0.02591 -0.09235 F2 9 0.920808 0.414415 0.245777 11.00000 0.23888 0.15574 = 0.28838 -0.09929 0.10522 0.02436 F3 9 0.842712 0.491682 0.263770 11.00000 0.11073 0.28520 = 0.19360 -0.13334 0.06596 -0.06709 F4 9 0.968729 0.764938 0.398600 11.00000 0.15977 0.20977 = 0.10471 -0.02274 0.01452 -0.09436 F5 9 0.998607 0.834428 0.324117 11.00000 0.14881 0.14294 = 0.22620 0.04846 -0.00190 -0.06637 F6 9 1.038147 0.716380 0.338399 11.00000 0.06544 0.18424 = 0.21883 -0.01372 -0.01759 0.00841 O1 3 1.007449 0.549750 0.299205 11.00000 0.06142 0.14387 = 0.13122 -0.00218 0.02792 0.03422 O2 3 0.928824 0.486669 0.367970 11.00000 0.19223 0.10286 = 0.12655 0.03784 0.05671 0.05515 O3 3 0.951154 0.698823 0.236998 11.00000 0.11848 0.15351 = 0.06761 0.04258 0.00868 0.00800 O4 3 0.872403 0.765041 0.304018 11.00000 0.08597 0.09427 = 0.17477 0.03691 0.01232 0.02222 N1 7 0.908506 0.625964 0.330217 11.00000 0.04971 0.06721 = 0.05651 -0.00030 0.01462 0.00767 C25 1 0.900961 0.500986 0.256470 11.00000 0.06760 0.47596 = 0.08276 0.04530 0.04569 0.06197 C26 1 0.987086 0.758648 0.344875 11.00000 0.06844 0.14114 = 0.10659 0.03808 0.00059 -0.02695 C13A 1 0.772786 0.660169 0.632914 21.00000 0.08718 0.08003 = 0.04429 -0.00505 0.00310 0.00667 C14A 1 0.701527 0.654833 0.631055 21.00000 0.07167 0.07759 = 0.04229 -0.01258 0.00237 0.02023 AFIX 137 H14A 2 0.688608 0.598449 0.639623 21.00000 -1.50000 H14B 2 0.686896 0.670784 0.591260 21.00000 -1.50000 H14C 2 0.684079 0.691897 0.661108 21.00000 -1.50000 AFIX 0 C15A 1 0.786823 0.753664 0.629741 21.00000 0.12745 0.05714 = 0.09016 -0.03849 -0.02009 0.01213 AFIX 137 H15A 2 0.776495 0.779327 0.668085 21.00000 -1.50000 H15B 2 0.762192 0.778663 0.597874 21.00000 -1.50000 H15C 2 0.830624 0.761888 0.621265 21.00000 -1.50000 AFIX 0 C16A 1 0.792916 0.630822 0.694821 21.00000 0.10676 0.11373 = 0.02937 0.00412 0.01136 0.00008 AFIX 137 H16A 2 0.768094 0.658205 0.725484 21.00000 -1.50000 H16B 2 0.836434 0.644106 0.700927 21.00000 -1.50000 H16C 2 0.787126 0.571338 0.697744 21.00000 -1.50000 PART 2 AFIX 0 C13B 1 0.742496 0.603553 0.625254 -21.00000 0.05301 C14B 1 0.700319 0.687351 0.615694 -21.00000 0.05997 AFIX 137 H14D 2 0.703001 0.705119 0.573902 -21.00000 -1.50000 H14E 2 0.715687 0.731048 0.641826 -21.00000 -1.50000 H14F 2 0.657355 0.675385 0.625707 -21.00000 -1.50000 AFIX 0 C15B 1 0.770106 0.609401 0.693020 -21.00000 0.07146 AFIX 137 H15D 2 0.737792 0.628185 0.720345 -21.00000 -1.50000 H15E 2 0.804451 0.648332 0.693749 -21.00000 -1.50000 H15F 2 0.784649 0.555198 0.705648 -21.00000 -1.50000 AFIX 0 C16B 1 0.696563 0.525492 0.623315 -21.00000 0.07546 AFIX 137 H16D 2 0.716684 0.478094 0.641870 -21.00000 -1.50000 H16E 2 0.686416 0.512574 0.581660 -21.00000 -1.50000 H16F 2 0.658771 0.538529 0.645242 -21.00000 -1.50000 PART 1 AFIX 0 C17A 1 0.806778 0.484742 0.582744 31.00000 0.09114 0.06724 = 0.05347 0.00285 -0.01832 -0.00508 C18A 1 0.860463 0.461708 0.626285 31.00000 0.23356 0.11500 = 0.09121 0.03909 -0.04023 0.10237 AFIX 137 H18A 2 0.869530 0.403024 0.622708 31.00000 -1.50000 H18B 2 0.848267 0.474161 0.667494 31.00000 -1.50000 H18C 2 0.897199 0.493518 0.615910 31.00000 -1.50000 AFIX 0 C19A 1 0.742303 0.460578 0.611289 31.00000 0.11803 0.07230 = 0.08017 0.01906 -0.00117 -0.04630 AFIX 137 H19A 2 0.745018 0.405527 0.628700 31.00000 -1.50000 H19B 2 0.710560 0.461161 0.580167 31.00000 -1.50000 H19C 2 0.731583 0.500149 0.642596 31.00000 -1.50000 AFIX 0 C20A 1 0.813094 0.435200 0.523045 31.00000 0.11679 0.05016 = 0.06137 0.00341 -0.00997 0.03516 AFIX 137 H20A 2 0.856548 0.432198 0.511573 31.00000 -1.50000 H20B 2 0.789736 0.462774 0.491402 31.00000 -1.50000 H20C 2 0.796952 0.379628 0.528804 31.00000 -1.50000 PART 2 AFIX 0 C17B 1 0.832954 0.486588 0.557621 -31.00000 0.04974 C18B 1 0.893864 0.485646 0.514614 -31.00000 0.06826 AFIX 137 H18D 2 0.900438 0.430057 0.499198 -31.00000 -1.50000 H18E 2 0.929900 0.502805 0.537791 -31.00000 -1.50000 H18F 2 0.887730 0.523513 0.481097 -31.00000 -1.50000 AFIX 0 C20B 1 0.780399 0.424821 0.529135 -31.00000 0.07275 AFIX 137 H20D 2 0.764630 0.448229 0.491787 -31.00000 -1.50000 H20E 2 0.746523 0.418456 0.557681 -31.00000 -1.50000 H20F 2 0.798843 0.371105 0.521023 -31.00000 -1.50000 AFIX 0 C19B 1 0.853639 0.449702 0.623831 -31.00000 0.06237 AFIX 137 H19D 2 0.876325 0.398309 0.618294 -31.00000 -1.50000 H19E 2 0.816848 0.439364 0.648016 -31.00000 -1.50000 H19F 2 0.879957 0.489656 0.644274 -31.00000 -1.50000 PART 1 AFIX 0 C21A 1 0.890227 0.637318 0.556554 41.00000 0.07000 0.09479 = 0.05280 -0.00194 -0.00797 -0.01388 C22A 1 0.927239 0.646554 0.613565 41.00000 0.09545 0.19802 = 0.04127 0.00808 -0.02380 -0.05159 AFIX 137 H22A 2 0.968886 0.665241 0.603763 41.00000 -1.50000 H22B 2 0.929467 0.593544 0.634126 41.00000 -1.50000 H22C 2 0.907307 0.686850 0.639690 41.00000 -1.50000 AFIX 0 C24A 1 0.894092 0.716230 0.520799 41.00000 0.06060 0.14473 = 0.09555 0.02528 -0.00720 -0.06022 AFIX 137 H24A 2 0.886523 0.763077 0.547265 41.00000 -1.50000 H24B 2 0.863097 0.715433 0.488974 41.00000 -1.50000 H24C 2 0.935151 0.721164 0.503059 41.00000 -1.50000 AFIX 0 C23A 1 0.925368 0.575715 0.515880 41.00000 0.06397 0.17461 = 0.08604 -0.01887 0.01345 0.02050 AFIX 137 H23A 2 0.960576 0.603381 0.497370 41.00000 -1.50000 H23B 2 0.897683 0.555450 0.484600 41.00000 -1.50000 H23C 2 0.939987 0.529499 0.540040 41.00000 -1.50000 PART 2 AFIX 0 C21B 1 0.866038 0.670338 0.573430 -41.00000 0.03711 C22B 1 0.837823 0.760368 0.588584 -41.00000 0.05540 AFIX 137 H22D 2 0.869074 0.802410 0.580937 -41.00000 -1.50000 H22E 2 0.825532 0.762379 0.630730 -41.00000 -1.50000 H22F 2 0.801861 0.770565 0.563217 -41.00000 -1.50000 AFIX 0 C23B 1 0.904088 0.672444 0.510528 -41.00000 0.08445 AFIX 137 H23D 2 0.875382 0.666104 0.477048 -41.00000 -1.50000 H23E 2 0.934042 0.627523 0.509902 -41.00000 -1.50000 H23F 2 0.925690 0.724971 0.506861 -41.00000 -1.50000 AFIX 0 C24B 1 0.914532 0.644273 0.626725 -41.00000 0.05987 AFIX 137 H24D 2 0.955325 0.634835 0.609377 -41.00000 -1.50000 H24E 2 0.900143 0.593957 0.646209 -41.00000 -1.50000 H24F 2 0.916989 0.688515 0.656305 -41.00000 -1.50000 PART AFIX 0 HKLF 4 REM jcm1519a_a.res in Pbca REM wR2 = 0.1741, GooF = S = 1.265, Restrained GooF = 1.268 for all data REM R1 = 0.0460 for 8493 Fo > 4sig(Fo) and 0.0680 for all 11422 data REM 466 parameters refined using 39 restraints END WGHT 0.0525 32.5896 REM Instructions for potential hydrogen bonds HTAB C24A F4 REM Highest difference peak 1.275, deepest hole -2.502, 1-sigma level 0.130 Q1 1 0.8993 0.5008 0.2405 11.00000 0.05 1.27 Q2 1 0.9048 0.5861 0.2665 11.00000 0.05 1.21 ; _shelx_res_checksum 22448 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x+1/2, -y, z+1/2' '-x, y+1/2, -z+1/2' 'x+1/2, -y+1/2, -z' '-x, -y, -z' 'x-1/2, y, -z-1/2' 'x, -y-1/2, z-1/2' '-x-1/2, y-1/2, 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 0.73872(2) 0.61694(2) 0.47787(2) 0.03518(9) Uani 1 1 d . . . A 1 Ag1 Ag 0.83130(3) 0.63164(4) 0.39717(2) 0.0777(2) Uani 1 1 d . . . A 1 P1 P 0.65837(6) 0.61636(8) 0.40666(7) 0.0396(3) Uani 1 1 d . . . A 1 P2 P 0.80377(8) 0.59881(9) 0.56181(6) 0.0448(3) Uani 1 1 d D . . A 1 C1 C 0.6527(3) 0.5078(4) 0.3701(3) 0.0585(14) Uani 1 1 d . . . A 1 C2 C 0.6105(4) 0.5040(4) 0.3129(3) 0.074(2) Uani 1 1 d . . . A 1 H2A H 0.628414 0.537971 0.281180 0.111 Uiso 1 1 calc R U . A 1 H2B H 0.569383 0.524549 0.322817 0.111 Uiso 1 1 calc R U . A 1 H2C H 0.607448 0.447108 0.299036 0.111 Uiso 1 1 calc R U . A 1 C3 C 0.6278(5) 0.4446(4) 0.4206(4) 0.092(3) Uani 1 1 d . . . A 1 H3A H 0.628941 0.388529 0.404731 0.139 Uiso 1 1 calc R U . A 1 H3B H 0.585488 0.458853 0.431366 0.139 Uiso 1 1 calc R U . A 1 H3C H 0.654096 0.448080 0.456110 0.139 Uiso 1 1 calc R U . A 1 C4 C 0.7178(3) 0.4796(5) 0.3529(3) 0.076(2) Uani 1 1 d . . . A 1 H4A H 0.716543 0.421921 0.340501 0.114 Uiso 1 1 calc R U . A 1 H4B H 0.745199 0.485507 0.387380 0.114 Uiso 1 1 calc R U . A 1 H4C H 0.733051 0.513259 0.319747 0.114 Uiso 1 1 calc R U . A 1 C5 C 0.5817(3) 0.6368(6) 0.4492(4) 0.087(3) Uani 1 1 d . . . A 1 C6 C 0.5789(4) 0.5946(8) 0.5074(4) 0.113(4) Uani 1 1 d . . . A 1 H6A H 0.537277 0.599244 0.523833 0.169 Uiso 1 1 calc R U . A 1 H6B H 0.608334 0.619893 0.534972 0.169 Uiso 1 1 calc R U . A 1 H6C H 0.589285 0.536553 0.501986 0.169 Uiso 1 1 calc R U . A 1 C7 C 0.5213(3) 0.6115(6) 0.4128(5) 0.105(3) Uani 1 1 d . . . A 1 H7A H 0.524040 0.553661 0.401228 0.158 Uiso 1 1 calc R U . A 1 H7B H 0.517964 0.645599 0.376836 0.158 Uiso 1 1 calc R U . A 1 H7C H 0.484987 0.619844 0.438013 0.158 Uiso 1 1 calc R U . A 1 C8 C 0.5849(5) 0.7382(8) 0.4630(7) 0.189(8) Uani 1 1 d . . . A 1 H8A H 0.555125 0.752355 0.494179 0.284 Uiso 1 1 calc R U . A 1 H8B H 0.575166 0.768531 0.426323 0.284 Uiso 1 1 calc R U . A 1 H8C H 0.626436 0.752798 0.476393 0.284 Uiso 1 1 calc R U . A 1 C9 C 0.6654(5) 0.6983(5) 0.3432(5) 0.118(4) Uani 1 1 d . . . A 1 C10 C 0.6021(5) 0.7211(5) 0.3131(5) 0.119(4) Uani 1 1 d . . . A 1 H10A H 0.584066 0.768368 0.333781 0.179 Uiso 1 1 calc R U . A 1 H10B H 0.574001 0.674260 0.315908 0.179 Uiso 1 1 calc R U . A 1 H10C H 0.608851 0.734897 0.270956 0.179 Uiso 1 1 calc R U . A 1 C11 C 0.7151(4) 0.6597(8) 0.2934(4) 0.120(4) Uani 1 1 d . . . A 1 H11A H 0.703982 0.602699 0.284444 0.180 Uiso 1 1 calc R U . A 1 H11B H 0.756786 0.661425 0.310022 0.180 Uiso 1 1 calc R U . A 1 H11C H 0.713617 0.692195 0.256559 0.180 Uiso 1 1 calc R U . A 1 C12 C 0.6923(5) 0.7806(5) 0.3691(5) 0.108(3) Uani 1 1 d . . . A 1 H12A H 0.693879 0.822004 0.337409 0.162 Uiso 1 1 calc R U . A 1 H12B H 0.733859 0.770780 0.384498 0.162 Uiso 1 1 calc R U . A 1 H12C H 0.665859 0.800140 0.401650 0.162 Uiso 1 1 calc R U . A 1 S1 S 0.94393(11) 0.54063(14) 0.31873(10) 0.0895(7) Uani 1 1 d . . . A 1 S2 S 0.92482(9) 0.71082(13) 0.29572(9) 0.0764(5) Uani 1 1 d . . . A 1 F1 F 0.9138(4) 0.5321(6) 0.2047(3) 0.194(4) Uani 1 1 d . . . A 1 F2 F 0.9208(5) 0.4144(5) 0.2458(5) 0.228(5) Uani 1 1 d . . . A 1 F3 F 0.8427(3) 0.4917(6) 0.2638(4) 0.197(4) Uani 1 1 d . . . A 1 F4 F 0.9687(4) 0.7649(5) 0.3986(3) 0.158(3) Uani 1 1 d . . . A 1 F5 F 0.9986(4) 0.8344(5) 0.3241(4) 0.173(3) Uani 1 1 d . . . A 1 F6 F 1.0381(3) 0.7164(5) 0.3384(4) 0.156(3) Uani 1 1 d . . . A 1 O1 O 1.0074(3) 0.5497(4) 0.2992(3) 0.112(2) Uani 1 1 d . . . A 1 O2 O 0.9288(4) 0.4867(4) 0.3680(3) 0.141(3) Uani 1 1 d . . . A 1 O3 O 0.9512(3) 0.6988(4) 0.2370(2) 0.113(2) Uani 1 1 d . . . A 1 O4 O 0.8724(3) 0.7650(4) 0.3040(4) 0.118(2) Uani 1 1 d . . . A 1 N1 N 0.9085(3) 0.6260(3) 0.3302(2) 0.0578(13) Uani 1 1 d . . . A 1 C25 C 0.9010(5) 0.5010(15) 0.2565(5) 0.209(10) Uani 1 1 d . . . A 1 C26 C 0.9871(5) 0.7586(7) 0.3449(5) 0.105(3) Uani 1 1 d . . . A 1 C13A C 0.7728(5) 0.6602(7) 0.6329(4) 0.070(4) Uani 0.574(10) 1 d D . P A 1 C14A C 0.7015(5) 0.6548(9) 0.6311(5) 0.064(3) Uani 0.574(10) 1 d D . P A 1 H14A H 0.688608 0.598449 0.639623 0.096 Uiso 0.574(10) 1 calc R U P A 1 H14B H 0.686896 0.670784 0.591260 0.096 Uiso 0.574(10) 1 calc R U P A 1 H14C H 0.684079 0.691897 0.661108 0.096 Uiso 0.574(10) 1 calc R U P A 1 C15A C 0.7868(8) 0.7537(7) 0.6297(6) 0.092(5) Uani 0.574(10) 1 d D . P A 1 H15A H 0.776495 0.779327 0.668085 0.137 Uiso 0.574(10) 1 calc R U P A 1 H15B H 0.762192 0.778663 0.597874 0.137 Uiso 0.574(10) 1 calc R U P A 1 H15C H 0.830624 0.761888 0.621265 0.137 Uiso 0.574(10) 1 calc R U P A 1 C16A C 0.7929(8) 0.6308(10) 0.6948(5) 0.083(5) Uani 0.574(10) 1 d D . P A 1 H16A H 0.768094 0.658205 0.725484 0.125 Uiso 0.574(10) 1 calc R U P A 1 H16B H 0.836434 0.644106 0.700927 0.125 Uiso 0.574(10) 1 calc R U P A 1 H16C H 0.787126 0.571338 0.697744 0.125 Uiso 0.574(10) 1 calc R U P A 1 C13B C 0.7425(7) 0.6036(8) 0.6253(7) 0.053(4) Uiso 0.426(10) 1 d D . P A 2 C14B C 0.7003(9) 0.6874(9) 0.6157(9) 0.060(5) Uiso 0.426(10) 1 d D . P A 2 H14D H 0.703001 0.705119 0.573902 0.090 Uiso 0.426(10) 1 calc R U P A 2 H14E H 0.715687 0.731048 0.641826 0.090 Uiso 0.426(10) 1 calc R U P A 2 H14F H 0.657355 0.675385 0.625707 0.090 Uiso 0.426(10) 1 calc R U P A 2 C15B C 0.7701(11) 0.6094(12) 0.6930(10) 0.071(7) Uiso 0.426(10) 1 d D . P A 2 H15D H 0.737792 0.628185 0.720345 0.107 Uiso 0.426(10) 1 calc R U P A 2 H15E H 0.804451 0.648332 0.693749 0.107 Uiso 0.426(10) 1 calc R U P A 2 H15F H 0.784649 0.555198 0.705648 0.107 Uiso 0.426(10) 1 calc R U P A 2 C16B C 0.6966(8) 0.5255(10) 0.6233(8) 0.075(5) Uiso 0.426(10) 1 d D . P A 2 H16D H 0.716684 0.478094 0.641870 0.113 Uiso 0.426(10) 1 calc R U P A 2 H16E H 0.686416 0.512574 0.581660 0.113 Uiso 0.426(10) 1 calc R U P A 2 H16F H 0.658771 0.538529 0.645242 0.113 Uiso 0.426(10) 1 calc R U P A 2 C17A C 0.8068(5) 0.4847(6) 0.5827(4) 0.071(4) Uani 0.595(12) 1 d D . P A 1 C18A C 0.8605(9) 0.4617(16) 0.6263(8) 0.147(13) Uani 0.595(12) 1 d D . P A 1 H18A H 0.869530 0.403024 0.622708 0.220 Uiso 0.595(12) 1 calc R U P A 1 H18B H 0.848267 0.474161 0.667494 0.220 Uiso 0.595(12) 1 calc R U P A 1 H18C H 0.897199 0.493518 0.615910 0.220 Uiso 0.595(12) 1 calc R U P A 1 C19A C 0.7423(7) 0.4606(9) 0.6113(6) 0.090(5) Uani 0.595(12) 1 d D . P A 1 H19A H 0.745018 0.405527 0.628700 0.135 Uiso 0.595(12) 1 calc R U P A 1 H19B H 0.710560 0.461161 0.580167 0.135 Uiso 0.595(12) 1 calc R U P A 1 H19C H 0.731583 0.500149 0.642596 0.135 Uiso 0.595(12) 1 calc R U P A 1 C20A C 0.8131(8) 0.4352(8) 0.5230(5) 0.076(5) Uani 0.595(12) 1 d D . P A 1 H20A H 0.856548 0.432198 0.511573 0.114 Uiso 0.595(12) 1 calc R U P A 1 H20B H 0.789736 0.462774 0.491402 0.114 Uiso 0.595(12) 1 calc R U P A 1 H20C H 0.796952 0.379628 0.528804 0.114 Uiso 0.595(12) 1 calc R U P A 1 C17B C 0.8330(6) 0.4866(9) 0.5576(6) 0.050(4) Uiso 0.405(12) 1 d D . P A 2 C18B C 0.8939(8) 0.4856(11) 0.5146(7) 0.068(5) Uiso 0.405(12) 1 d D . P A 2 H18D H 0.900438 0.430057 0.499198 0.102 Uiso 0.405(12) 1 calc R U P A 2 H18E H 0.929900 0.502805 0.537791 0.102 Uiso 0.405(12) 1 calc R U P A 2 H18F H 0.887730 0.523513 0.481097 0.102 Uiso 0.405(12) 1 calc R U P A 2 C20B C 0.7804(9) 0.4248(16) 0.5291(9) 0.073(7) Uiso 0.405(12) 1 d D . P A 2 H20D H 0.764630 0.448229 0.491787 0.109 Uiso 0.405(12) 1 calc R U P A 2 H20E H 0.746523 0.418456 0.557681 0.109 Uiso 0.405(12) 1 calc R U P A 2 H20F H 0.798843 0.371105 0.521023 0.109 Uiso 0.405(12) 1 calc R U P A 2 C19B C 0.8536(9) 0.4497(19) 0.6238(9) 0.062(6) Uiso 0.405(12) 1 d D . P A 2 H19D H 0.876325 0.398309 0.618294 0.094 Uiso 0.405(12) 1 calc R U P A 2 H19E H 0.816848 0.439364 0.648016 0.094 Uiso 0.405(12) 1 calc R U P A 2 H19F H 0.879957 0.489656 0.644274 0.094 Uiso 0.405(12) 1 calc R U P A 2 C21A C 0.8902(5) 0.6373(7) 0.5566(4) 0.073(3) Uani 0.659(12) 1 d D . P A 1 C22A C 0.9272(9) 0.6466(11) 0.6136(6) 0.112(7) Uani 0.659(12) 1 d D . P A 1 H22A H 0.968886 0.665241 0.603763 0.167 Uiso 0.659(12) 1 calc R U P A 1 H22B H 0.929467 0.593544 0.634126 0.167 Uiso 0.659(12) 1 calc R U P A 1 H22C H 0.907307 0.686850 0.639690 0.167 Uiso 0.659(12) 1 calc R U P A 1 C24A C 0.8941(7) 0.7162(9) 0.5208(6) 0.100(6) Uani 0.659(12) 1 d D . P A 1 H24A H 0.886523 0.763077 0.547265 0.150 Uiso 0.659(12) 1 calc R U P A 1 H24B H 0.863097 0.715433 0.488974 0.150 Uiso 0.659(12) 1 calc R U P A 1 H24C H 0.935151 0.721164 0.503059 0.150 Uiso 0.659(12) 1 calc R U P A 1 C23A C 0.9254(7) 0.5757(11) 0.5159(6) 0.108(6) Uani 0.659(12) 1 d D . P A 1 H23A H 0.960576 0.603381 0.497370 0.162 Uiso 0.659(12) 1 calc R U P A 1 H23B H 0.897683 0.555450 0.484600 0.162 Uiso 0.659(12) 1 calc R U P A 1 H23C H 0.939987 0.529499 0.540040 0.162 Uiso 0.659(12) 1 calc R U P A 1 C21B C 0.8660(7) 0.6703(8) 0.5734(6) 0.037(3) Uiso 0.341(12) 1 d D . P A 2 C22B C 0.8378(8) 0.7604(10) 0.5886(7) 0.055(5) Uiso 0.341(12) 1 d D . P A 2 H22D H 0.869074 0.802410 0.580937 0.083 Uiso 0.341(12) 1 calc R U P A 2 H22E H 0.825532 0.762379 0.630730 0.083 Uiso 0.341(12) 1 calc R U P A 2 H22F H 0.801861 0.770565 0.563217 0.083 Uiso 0.341(12) 1 calc R U P A 2 C23B C 0.9041(15) 0.6724(17) 0.5105(10) 0.084(10) Uiso 0.341(12) 1 d D . P A 2 H23D H 0.875382 0.666104 0.477048 0.127 Uiso 0.341(12) 1 calc R U P A 2 H23E H 0.934042 0.627523 0.509902 0.127 Uiso 0.341(12) 1 calc R U P A 2 H23F H 0.925690 0.724971 0.506861 0.127 Uiso 0.341(12) 1 calc R U P A 2 C24B C 0.9145(13) 0.6443(16) 0.6267(10) 0.060(6) Uiso 0.341(12) 1 d D . P A 2 H24D H 0.955325 0.634835 0.609377 0.090 Uiso 0.341(12) 1 calc R U P A 2 H24E H 0.900143 0.593957 0.646209 0.090 Uiso 0.341(12) 1 calc R U P A 2 H24F H 0.916989 0.688515 0.656305 0.090 Uiso 0.341(12) 1 calc R U P A 2 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 0.02783(13) 0.04160(13) 0.03613(13) 0.00064(6) 0.00402(6) 0.00064(6) Ag1 0.0422(3) 0.1473(6) 0.0436(3) -0.0128(2) 0.00053(19) 0.0271(3) P1 0.0239(5) 0.0403(6) 0.0545(8) -0.0023(5) -0.0019(5) -0.0018(4) P2 0.0484(8) 0.0511(7) 0.0349(6) 0.0035(5) -0.0013(5) 0.0044(6) C1 0.060(4) 0.059(3) 0.056(3) -0.012(3) -0.005(3) 0.008(3) C2 0.071(4) 0.094(5) 0.057(4) -0.038(3) -0.021(3) 0.019(4) C3 0.132(8) 0.057(4) 0.089(5) 0.014(4) -0.023(5) -0.024(5) C4 0.077(5) 0.094(5) 0.057(4) -0.026(3) -0.004(3) 0.041(4) C5 0.033(3) 0.121(6) 0.105(6) -0.059(5) 0.004(4) 0.002(4) C6 0.050(5) 0.206(11) 0.081(5) -0.070(7) 0.027(4) -0.022(6) C7 0.026(3) 0.151(9) 0.138(8) -0.048(6) -0.002(4) -0.003(4) C8 0.092(8) 0.164(11) 0.311(18) -0.178(12) -0.044(10) 0.055(8) C9 0.102(7) 0.085(5) 0.167(9) 0.071(6) -0.085(7) -0.038(5) C10 0.098(7) 0.090(5) 0.170(9) 0.061(6) -0.086(7) -0.027(5) C11 0.061(5) 0.237(12) 0.063(5) 0.063(6) -0.015(4) -0.041(7) C12 0.100(7) 0.071(5) 0.154(8) 0.035(5) -0.046(6) -0.032(5) S1 0.0838(14) 0.0897(13) 0.0951(14) 0.0138(11) 0.0381(12) 0.0308(11) S2 0.0601(10) 0.0837(12) 0.0855(12) 0.0239(9) 0.0081(9) 0.0119(9) F1 0.214(9) 0.262(9) 0.105(4) -0.009(5) 0.026(5) -0.092(8) F2 0.239(12) 0.156(6) 0.288(11) -0.099(7) 0.105(10) 0.024(7) F3 0.111(5) 0.285(10) 0.194(7) -0.133(7) 0.066(5) -0.067(6) F4 0.160(6) 0.210(7) 0.105(4) -0.023(4) 0.015(4) -0.094(6) F5 0.149(7) 0.143(5) 0.226(8) 0.048(6) -0.002(6) -0.066(5) F6 0.065(3) 0.184(6) 0.219(7) -0.014(6) -0.018(4) 0.008(4) O1 0.061(3) 0.144(5) 0.131(5) -0.002(4) 0.028(3) 0.034(4) O2 0.192(9) 0.103(4) 0.127(5) 0.038(4) 0.057(6) 0.055(5) O3 0.118(5) 0.154(6) 0.068(3) 0.043(3) 0.009(3) 0.008(5) O4 0.086(4) 0.094(4) 0.175(6) 0.037(4) 0.012(5) 0.022(4) N1 0.050(3) 0.067(3) 0.057(3) 0.000(2) 0.015(2) 0.008(2) C25 0.068(6) 0.48(3) 0.083(7) 0.045(12) 0.046(5) 0.062(11) C26 0.068(6) 0.141(9) 0.107(7) 0.038(6) 0.001(5) -0.027(6) C13A 0.087(10) 0.080(9) 0.044(6) -0.005(6) 0.003(5) 0.007(7) C14A 0.072(8) 0.078(9) 0.042(6) -0.013(6) 0.002(5) 0.020(7) C15A 0.127(13) 0.057(7) 0.090(9) -0.038(7) -0.020(9) 0.012(8) C16A 0.107(14) 0.114(13) 0.029(6) 0.004(6) 0.011(7) 0.000(11) C17A 0.091(10) 0.067(7) 0.053(6) 0.003(5) -0.018(7) -0.005(6) C18A 0.23(3) 0.115(18) 0.091(11) 0.039(10) -0.040(13) 0.102(18) C19A 0.118(12) 0.072(9) 0.080(9) 0.019(7) -0.001(8) -0.046(8) C20A 0.117(15) 0.050(7) 0.061(7) 0.003(5) -0.010(7) 0.035(9) C21A 0.070(8) 0.095(8) 0.053(6) -0.002(5) -0.008(5) -0.014(7) C22A 0.095(12) 0.198(19) 0.041(7) 0.008(8) -0.024(7) -0.052(12) C24A 0.061(8) 0.145(16) 0.096(10) 0.025(9) -0.007(6) -0.060(10) C23A 0.064(9) 0.175(18) 0.086(9) -0.019(10) 0.013(6) 0.021(11) 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' Ag Ag -0.8971 1.1015 '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' N N 0.0061 0.0033 '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' F F 0.0171 0.0103 '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 P1 Pt1 P2 167.05(5) P1 Pt1 Ag1 95.77(4) P2 Pt1 Ag1 95.46(4) N1 Ag1 Pt1 172.57(13) C5 P1 C1 107.8(3) C5 P1 C9 107.7(5) C1 P1 C9 108.7(4) C5 P1 Pt1 107.6(3) C1 P1 Pt1 109.4(2) C9 P1 Pt1 115.4(2) C17A P2 C21A 106.8(5) C17A P2 C13A 107.6(5) C21A P2 C13A 102.0(5) C17A P2 Pt1 109.5(3) C21A P2 Pt1 118.6(3) C13A P2 Pt1 111.5(3) C4 C1 C2 108.7(5) C4 C1 C3 106.9(6) C2 C1 C3 110.2(6) C4 C1 P1 108.6(5) C2 C1 P1 114.4(4) C3 C1 P1 107.8(4) 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 C6 C5 C7 107.2(8) C6 C5 C8 107.4(8) C7 C5 C8 112.4(8) C6 C5 P1 112.7(6) C7 C5 P1 114.2(5) C8 C5 P1 102.8(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 C10 106.3(8) C12 C9 C11 109.0(8) C10 C9 C11 111.6(9) C12 C9 P1 110.1(7) C10 C9 P1 113.7(7) C11 C9 P1 106.0(6) 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 O2 S1 O1 120.4(5) O2 S1 N1 107.2(3) O1 S1 N1 114.4(4) O2 S1 C25 104.6(7) O1 S1 C25 107.3(4) N1 S1 C25 100.7(7) O3 S2 O4 120.6(4) O3 S2 N1 113.8(4) O4 S2 N1 106.6(3) O3 S2 C26 107.3(5) O4 S2 C26 103.5(5) N1 S2 C26 103.3(4) S1 N1 S2 123.8(3) S1 N1 Ag1 119.9(3) S2 N1 Ag1 116.4(3) F3 C25 F1 111.9(12) F3 C25 F2 101.1(17) F1 C25 F2 99.5(11) F3 C25 S1 117.1(8) F1 C25 S1 116.1(14) F2 C25 S1 108.3(9) F4 C26 F6 114.3(10) F4 C26 F5 108.1(11) F6 C26 F5 106.7(8) F4 C26 S2 110.8(7) F6 C26 S2 108.7(8) F5 C26 S2 108.0(7) C16A C13A C14A 107.0(9) C16A C13A C15A 107.0(9) C14A C13A C15A 104.4(9) C16A C13A P2 117.9(9) C14A C13A P2 106.7(7) C15A C13A P2 112.9(8) C13A C14A H14A 109.5 C13A C14A H14B 109.5 H14A C14A H14B 109.5 C13A C14A H14C 109.5 H14A C14A H14C 109.5 H14B C14A H14C 109.5 C13A C15A H15A 109.5 C13A C15A H15B 109.5 H15A C15A H15B 109.5 C13A C15A H15C 109.5 H15A C15A H15C 109.5 H15B C15A H15C 109.5 C13A C16A H16A 109.5 C13A C16A H16B 109.5 H16A C16A H16B 109.5 C13A C16A H16C 109.5 H16A C16A H16C 109.5 H16B C16A H16C 109.5 C16B C13B C15B 107.3(10) C16B C13B C14B 107.6(10) C15B C13B C14B 105.9(11) C13B C14B H14D 109.5 C13B C14B H14E 109.5 H14D C14B H14E 109.5 C13B C14B H14F 109.5 H14D C14B H14F 109.5 H14E C14B H14F 109.5 C13B C15B H15D 109.5 C13B C15B H15E 109.5 H15D C15B H15E 109.5 C13B C15B H15F 109.5 H15D C15B H15F 109.5 H15E C15B H15F 109.5 C13B C16B H16D 109.5 C13B C16B H16E 109.5 H16D C16B H16E 109.5 C13B C16B H16F 109.5 H16D C16B H16F 109.5 H16E C16B H16F 109.5 C18A C17A C20A 109.9(10) C18A C17A C19A 110.4(10) C20A C17A C19A 107.0(9) C18A C17A P2 114.2(11) C20A C17A P2 107.1(7) C19A C17A P2 107.9(8) C17A C18A H18A 109.5 C17A C18A H18B 109.5 H18A C18A H18B 109.5 C17A C18A H18C 109.5 H18A C18A H18C 109.5 H18B C18A H18C 109.5 C17A C19A H19A 109.5 C17A C19A H19B 109.5 H19A C19A H19B 109.5 C17A C19A H19C 109.5 H19A C19A H19C 109.5 H19B C19A H19C 109.5 C17A C20A H20A 109.5 C17A C20A H20B 109.5 H20A C20A H20B 109.5 C17A C20A H20C 109.5 H20A C20A H20C 109.5 H20B C20A H20C 109.5 C18B C17B C20B 109.1(11) C18B C17B C19B 107.5(10) C20B C17B C19B 108.1(11) C17B C18B H18D 109.5 C17B C18B H18E 109.5 H18D C18B H18E 109.5 C17B C18B H18F 109.5 H18D C18B H18F 109.5 H18E C18B H18F 109.5 C17B C20B H20D 109.5 C17B C20B H20E 109.5 H20D C20B H20E 109.5 C17B C20B H20F 109.5 H20D C20B H20F 109.5 H20E C20B H20F 109.5 C17B C19B H19D 109.5 C17B C19B H19E 109.5 H19D C19B H19E 109.5 C17B C19B H19F 109.5 H19D C19B H19F 109.5 H19E C19B H19F 109.5 C22A C21A C24A 109.3(9) C22A C21A C23A 107.2(10) C24A C21A C23A 102.3(9) C22A C21A P2 119.0(10) C24A C21A P2 110.6(8) C23A C21A P2 107.2(8) C21A C22A H22A 109.5 C21A C22A H22B 109.5 H22A C22A H22B 109.5 C21A C22A H22C 109.5 H22A C22A H22C 109.5 H22B C22A H22C 109.5 C21A C24A H24A 109.5 C21A C24A H24B 109.5 H24A C24A H24B 109.5 C21A C24A H24C 109.5 H24A C24A H24C 109.5 H24B C24A H24C 109.5 C21A C23A H23A 109.5 C21A C23A H23B 109.5 H23A C23A H23B 109.5 C21A C23A H23C 109.5 H23A C23A H23C 109.5 H23B C23A H23C 109.5 C22B C21B C23B 110.6(11) C22B C21B C24B 108.9(11) C23B C21B C24B 107.7(12) C21B C22B H22D 109.5 C21B C22B H22E 109.5 H22D C22B H22E 109.5 C21B C22B H22F 109.5 H22D C22B H22F 109.5 H22E C22B H22F 109.5 C21B C23B H23D 109.5 C21B C23B H23E 109.5 H23D C23B H23E 109.5 C21B C23B H23F 109.5 H23D C23B H23F 109.5 H23E C23B H23F 109.5 C21B C24B H24D 109.5 C21B C24B H24E 109.5 H24D C24B H24E 109.5 C21B C24B H24F 109.5 H24D C24B H24F 109.5 H24E C24B H24F 109.5 loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance Pt1 P1 2.3153(14) Pt1 P2 2.3199(14) Pt1 Ag1 2.6580(6) Ag1 N1 2.205(5) P1 C5 1.908(7) P1 C1 1.913(6) P1 C9 1.916(8) P2 C17A 1.879(10) P2 C21A 1.944(11) P2 C13A 1.955(10) C1 C4 1.505(9) C1 C2 1.543(8) C1 C3 1.589(10) 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 C6 1.442(16) C5 C7 1.565(11) C5 C8 1.649(13) 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 1.541(12) C9 C10 1.543(11) C9 C11 1.640(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 S1 O2 1.417(6) S1 O1 1.426(6) S1 N1 1.578(5) S1 C25 1.760(16) S2 O3 1.416(6) S2 O4 1.424(7) S2 N1 1.590(5) S2 C26 1.871(10) F1 C25 1.268(13) F2 C25 1.46(2) F3 C25 1.259(12) F4 C26 1.244(11) F5 C26 1.316(11) F6 C26 1.288(12) C13A C16A 1.497(12) C13A C14A 1.520(13) C13A C15A 1.524(13) C14A H14A 0.9600 C14A H14B 0.9600 C14A H14C 0.9600 C15A H15A 0.9600 C15A H15B 0.9600 C15A H15C 0.9600 C16A H16A 0.9600 C16A H16B 0.9600 C16A H16C 0.9600 C13B C16B 1.585(16) C13B C15B 1.599(17) C13B C14B 1.625(16) C14B H14D 0.9600 C14B H14E 0.9600 C14B H14F 0.9600 C15B H15D 0.9600 C15B H15E 0.9600 C15B H15F 0.9600 C16B H16D 0.9600 C16B H16E 0.9600 C16B H16F 0.9600 C17A C18A 1.533(14) C17A C20A 1.534(12) C17A C19A 1.557(13) C18A H18A 0.9600 C18A H18B 0.9600 C18A H18C 0.9600 C19A H19A 0.9600 C19A H19B 0.9600 C19A H19C 0.9600 C20A H20A 0.9600 C20A H20B 0.9600 C20A H20C 0.9600 C17B C18B 1.603(17) C17B C20B 1.617(18) C17B C19B 1.626(18) C18B H18D 0.9600 C18B H18E 0.9600 C18B H18F 0.9600 C20B H20D 0.9600 C20B H20E 0.9600 C20B H20F 0.9600 C19B H19D 0.9600 C19B H19E 0.9600 C19B H19F 0.9600 C21A C22A 1.484(12) C21A C24A 1.486(13) C21A C23A 1.524(13) C22A H22A 0.9600 C22A H22B 0.9600 C22A H22C 0.9600 C24A H24A 0.9600 C24A H24B 0.9600 C24A H24C 0.9600 C23A H23A 0.9600 C23A H23B 0.9600 C23A H23C 0.9600 C21B C22B 1.593(17) C21B C23B 1.599(19) C21B C24B 1.613(19) C22B H22D 0.9600 C22B H22E 0.9600 C22B H22F 0.9600 C23B H23D 0.9600 C23B H23E 0.9600 C23B H23F 0.9600 C24B H24D 0.9600 C24B H24E 0.9600 C24B H24F 0.9600 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_publ_flag C24A^a H24C^a F4^a 0.96 2.50 3.208(14) 130.9 yes 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 O2 S1 N1 S2 164.5(6) O1 S1 N1 S2 28.3(6) C25 S1 N1 S2 -86.4(6) O2 S1 N1 Ag1 -15.8(6) O1 S1 N1 Ag1 -151.9(4) C25 S1 N1 Ag1 93.4(6) O3 S2 N1 S1 27.5(6) O4 S2 N1 S1 162.8(5) C26 S2 N1 S1 -88.4(6) O3 S2 N1 Ag1 -152.3(4) O4 S2 N1 Ag1 -16.9(5) C26 S2 N1 Ag1 91.8(5) O2 S1 C25 F3 53.9(18) O1 S1 C25 F3 -177.1(15) N1 S1 C25 F3 -57.2(17) O2 S1 C25 F1 -170.3(12) O1 S1 C25 F1 -41.3(15) N1 S1 C25 F1 78.6(13) O2 S1 C25 F2 -59.5(8) O1 S1 C25 F2 69.4(10) N1 S1 C25 F2 -170.6(8) O3 S2 C26 F4 -174.8(8) O4 S2 C26 F4 56.7(9) N1 S2 C26 F4 -54.3(9) O3 S2 C26 F6 -48.4(8) O4 S2 C26 F6 -176.9(7) N1 S2 C26 F6 72.1(7) O3 S2 C26 F5 67.0(9) O4 S2 C26 F5 -61.5(9) N1 S2 C26 F5 -172.6(8) C21A P2 C17A C18A 35.5(10) C13A P2 C17A C18A -73.4(10) Pt1 P2 C17A C18A 165.1(9) C21A P2 C17A C20A -86.5(9) C13A P2 C17A C20A 164.6(9) Pt1 P2 C17A C20A 43.1(9) C21A P2 C17A C19A 158.6(7) C13A P2 C17A C19A 49.7(8) Pt1 P2 C17A C19A -71.8(7)