#------------------------------------------------------------------------------ #$Date: 2019-05-18 04:10:05 +0300 (Sat, 18 May 2019) $ #$Revision: 215289 $ #$URL: file:///home/coder/svn-repositories/cod/cif/7/12/34/7123493.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_7123493 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 'C27 H56 Ag0.5 F3 N O2 P2 Pt S' _chemical_formula_weight 826.75 _space_group_crystal_system triclinic _space_group_IT_number 2 _space_group_name_Hall '-P 1' _space_group_name_H-M_alt 'P -1' _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -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 86.336(4) _cell_angle_beta 65.642(2) _cell_angle_gamma 60.390(2) _cell_formula_units_Z 2 _cell_length_a 12.0486(7) _cell_length_b 12.1884(10) _cell_length_c 14.5657(11) _cell_measurement_reflns_used 5893 _cell_measurement_temperature 173(2) _cell_measurement_theta_max 18.69 _cell_measurement_theta_min 2.30 _cell_volume 1667.5(2) _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 0.996 _diffrn_measured_fraction_theta_max 0.987 _diffrn_measurement_device_type 'Bruker APEX-II CCD' _diffrn_measurement_method '\f and \w scans' _diffrn_radiation_type AgK\a _diffrn_radiation_wavelength 0.56086 _diffrn_reflns_av_R_equivalents 0.0575 _diffrn_reflns_av_unetI/netI 0.0653 _diffrn_reflns_Laue_measured_fraction_full 0.996 _diffrn_reflns_Laue_measured_fraction_max 0.987 _diffrn_reflns_limit_h_max 16 _diffrn_reflns_limit_h_min -14 _diffrn_reflns_limit_k_max 16 _diffrn_reflns_limit_k_min -15 _diffrn_reflns_limit_l_max 19 _diffrn_reflns_limit_l_min -19 _diffrn_reflns_number 27272 _diffrn_reflns_point_group_measured_fraction_full 0.996 _diffrn_reflns_point_group_measured_fraction_max 0.987 _diffrn_reflns_theta_full 19.665 _diffrn_reflns_theta_max 22.031 _diffrn_reflns_theta_min 1.541 _exptl_absorpt_coefficient_mu 2.543 _exptl_absorpt_correction_T_max 0.7447 _exptl_absorpt_correction_T_min 0.6065 _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 yellow _exptl_crystal_density_diffrn 1.647 _exptl_crystal_description prism _exptl_crystal_F_000 831 _exptl_crystal_size_max 0.260 _exptl_crystal_size_mid 0.210 _exptl_crystal_size_min 0.140 _refine_diff_density_max 1.652 _refine_diff_density_min -1.589 _refine_diff_density_rms 0.184 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 0.896 _refine_ls_hydrogen_treatment mixed _refine_ls_matrix_type full _refine_ls_number_parameters 480 _refine_ls_number_reflns 8249 _refine_ls_number_restraints 89 _refine_ls_restrained_S_all 0.904 _refine_ls_R_factor_all 0.0623 _refine_ls_R_factor_gt 0.0454 _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^)+(0.1000P)^2^+0.5972P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.1190 _refine_ls_wR_factor_ref 0.1352 _reflns_Friedel_coverage 0.000 _reflns_number_gt 6611 _reflns_number_total 8249 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file c9cc03008e2.cif _cod_data_source_block 5 _cod_original_formula_sum 'C27 H56 Ag0.50 F3 N O2 P2 Pt S' _cod_database_code 7123493 _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_estimated_absorpt_t_min 0.558 _shelx_estimated_absorpt_t_max 0.717 _shelx_res_file ; TITL ner1018_a.res in P-1 ag_ner1018a_0m.res created by SHELXL-2018/3 at 14:15:42 on 03-Apr-2019 CELL 0.56086 12.0486 12.1884 14.5657 86.336 65.642 60.390 ZERR 2.000 0.0007 0.0010 0.0011 0.004 0.002 0.002 LATT 1 SFAC C H O F P S Ag Pt N UNIT 54 112 4 6 4 2 1 2 2 omit 0 0 1 ! -1.01 4236.33 16.67 0.206 13.06 L.S. 50 ACTA BOND $H FMAP 2 PLAN 10 eadp pt1a pt1b exyz pt1a pt1b sadi H1a P1a H1a P2 sadi H1b P1a H1b P2 sadi h8a1 h8a2 h8a2 h8a3 h8a3 h8a1 sadi h10a h10b h10b h10c h10c h10a sadi C21 H1a C1A H1a C13A H1a C9A H1a sadi C21 H1b C1A H1b C13A H1b C9A H1b SADI P1a C1a P1a C1b P1a C5a P1b C5b P1a c9a P1b C9b SADI P2 C13a P2 C17A P2 c21 sadi c29b f1b c29b f2b c29b f3b sadi f1b f2b f2b f3b f3b f1b sadi c18a c19a c19a c20A c20A c18A sadi c17a c18a c17a c19a c17a c20A sadi c10b c11b c11b c12b c12b c10b sadi c9b c10b c9b c11b c9b c12b sadi c10a c11a c11a c12A c12A c10A sadi c9a c10a c9a c11a c9a c12A sadi c6a c7a c7a c8A c8A c6A sadi c5a c6a c5a c7a c5a c8A sadi c6b c7b c7b c8b c8b c6b sadi c5b c6b c5b c7b c5b c8b sadi c2a c3a c3a c4A c4A c2A sadi c1a c2a c1a c3a c1a c4A sadi c2b c3b c3b c4b c4b c2b sadi c1b c2b c1b c3b c1b c4b sadi n1a o3a n1a o4a exyz p1a p1b eadp p1a p1b SIZE 0.14 0.21 0.26 BIND C17A C20A FREE C6A C10B FREE C6A C6B FREE C7A C6B FREE C7A C7B FREE C5A C5B FREE C5A C6B FREE C8A C8B FREE C7A C8B FREE C7A C5B FREE C5A C8B FREE H6A1 C10B FREE C6A C11B FREE H6A3 C6B FREE H6A1 C11B FREE H7A3 C6B FREE H7A3 C5B FREE H7A3 C7B FREE H7A2 C7B FREE H7A2 C5B FREE H7A1 C6B FREE C6A H6B3 FREE H6A3 H6B3 FREE C5A H8B1 FREE C8A H8B2 FREE C8A H8B1 FREE C7A H7B1 FREE H8A3 H8B1 FREE H8A2 H8B2 FREE H8A2 C8B FREE H8A3 C8B DFIX 0.959 0.001 C8A H8A1 C8A H8A2 C8A H8A3 DFIX 0.959 0.001 C10A H10A C10A H10B C10A H10C DFIX 1.8 0.1 PT1A H1A DFIX 1.8 0.1 PT1B H1B DELU S1B N1A DELU C9A C10A TEMP 0.000 WGHT 0.100000 0.597240 FVAR 0.31519 0.68905 0.48794 0.63945 0.41128 0.63736 PART 1 AG1 7 0.500000 0.500000 0.500000 10.50000 0.02398 0.02231 = 0.03041 0.00178 -0.01182 -0.01012 PART 0 P1A 5 0.531985 0.212008 0.723823 21.00000 0.03164 0.01602 = 0.02026 0.00343 -0.00899 -0.00825 PART 2 P1B 5 0.531985 0.212008 0.723823 -21.00000 0.03164 0.01602 = 0.02026 0.00343 -0.00899 -0.00825 PART 1 C1A 1 0.510291 0.140112 0.844955 61.00000 0.04058 0.02088 = 0.03053 0.01636 -0.01665 -0.01682 C2A 1 0.360442 0.212432 0.929572 61.00000 0.07110 0.17757 = 0.10875 0.11578 0.01785 -0.01199 AFIX 137 H2A1 2 0.297664 0.205355 0.909139 61.00000 -1.50000 H2A2 2 0.330925 0.301109 0.942665 61.00000 -1.50000 H2A3 2 0.357602 0.176745 0.990636 61.00000 -1.50000 AFIX 0 C3A 1 0.602689 0.153672 0.884866 61.00000 0.14199 0.11050 = 0.09526 0.06631 -0.10563 -0.08882 AFIX 137 H3A1 2 0.599840 0.113549 0.944043 61.00000 -1.50000 H3A2 2 0.567448 0.242917 0.903116 61.00000 -1.50000 H3A3 2 0.698857 0.113073 0.832527 61.00000 -1.50000 AFIX 0 C4A 1 0.558471 -0.001374 0.832713 61.00000 0.15529 0.05890 = 0.04927 0.03491 -0.05917 -0.06794 AFIX 137 H4A1 2 0.532812 -0.025538 0.898985 61.00000 -1.50000 H4A2 2 0.659709 -0.051126 0.793141 61.00000 -1.50000 H4A3 2 0.513340 -0.016876 0.798276 61.00000 -1.50000 PART 2 AFIX 0 C1B 1 0.494934 0.145675 0.847820 -61.00000 0.05422 C2B 1 0.462122 0.229560 0.940194 -61.00000 0.05564 AFIX 137 H2B1 2 0.386940 0.315310 0.947807 -61.00000 -1.50000 H2B2 2 0.545583 0.230709 0.929699 -61.00000 -1.50000 H2B3 2 0.433294 0.195197 1.000929 -61.00000 -1.50000 AFIX 0 C4B 1 0.357962 0.145451 0.874059 -61.00000 0.05173 AFIX 137 H4B1 2 0.371553 0.094350 0.818604 -61.00000 -1.50000 H4B2 2 0.281758 0.231700 0.884737 -61.00000 -1.50000 H4B3 2 0.334866 0.110163 0.935254 -61.00000 -1.50000 AFIX 0 C3B 1 0.610276 0.008932 0.839541 -61.00000 0.04010 AFIX 137 H3B1 2 0.573627 -0.026362 0.897233 -61.00000 -1.50000 H3B2 2 0.690173 0.009356 0.838661 -61.00000 -1.50000 H3B3 2 0.639690 -0.042341 0.777514 -61.00000 -1.50000 PART 0 AFIX 0 C5A 1 0.725066 0.132004 0.631947 21.00000 0.05533 0.05654 = 0.06951 0.02600 0.02778 0.01574 C6A 1 0.741898 0.168845 0.528657 21.00000 0.14368 0.17483 = 0.06017 0.06529 0.04917 0.02856 AFIX 137 H6A1 2 0.650532 0.215361 0.528242 21.00000 -1.50000 H6A2 2 0.802805 0.092881 0.477167 21.00000 -1.50000 H6A3 2 0.783110 0.221829 0.514576 21.00000 -1.50000 AFIX 0 C7A 1 0.790808 0.183060 0.671991 21.00000 0.05794 0.11167 = 0.27282 0.05748 -0.06872 -0.04345 AFIX 137 H7A1 2 0.877006 0.171343 0.617076 21.00000 -1.50000 H7A2 2 0.811696 0.137656 0.724500 21.00000 -1.50000 H7A3 2 0.725617 0.272715 0.699915 21.00000 -1.50000 AFIX 0 C8A 1 0.807159 -0.012227 0.617902 21.00000 0.09934 0.03260 = 0.30743 0.01312 0.07596 0.03736 H8A1 2 0.752168 -0.029768 0.595429 21.00000 -1.50000 H8A2 2 0.812920 -0.063325 0.670493 21.00000 -1.50000 H8A3 2 0.900626 -0.062805 0.563200 21.00000 -1.50000 PART 1 C9A 1 0.439497 0.165724 0.664305 41.00000 0.11610 0.05675 = 0.09133 0.03035 -0.07713 -0.05830 C10A 1 0.509952 0.022886 0.624671 41.00000 0.39882 0.07015 = 0.19541 0.02981 -0.22439 -0.12468 H10A 2 0.437705 0.040076 0.604025 41.00000 -1.50000 H10B 2 0.504327 -0.016322 0.684383 41.00000 -1.50000 H10C 2 0.603884 -0.012369 0.569971 41.00000 -1.50000 C11A 1 0.283024 0.214166 0.744350 41.00000 0.09152 0.09409 = 0.35934 0.02692 -0.14618 -0.05602 AFIX 137 H11A 2 0.250173 0.286631 0.791815 41.00000 -1.50000 H11B 2 0.278959 0.146751 0.780770 41.00000 -1.50000 H11C 2 0.223720 0.238907 0.709688 41.00000 -1.50000 AFIX 0 C12A 1 0.430580 0.242089 0.576546 41.00000 0.36276 0.15639 = 0.18541 0.11886 -0.24009 -0.19240 AFIX 137 H12A 2 0.522640 0.229345 0.532489 41.00000 -1.50000 H12B 2 0.364437 0.331621 0.604529 41.00000 -1.50000 H12C 2 0.399106 0.212877 0.537944 41.00000 -1.50000 PART 2 AFIX 0 C5B 1 0.722458 0.180775 0.678253 -21.00000 0.02293 C6B 1 0.747841 0.265087 0.597250 -21.00000 0.03989 AFIX 137 H6B1 2 0.847580 0.234925 0.561923 -21.00000 -1.50000 H6B2 2 0.697257 0.352443 0.630587 -21.00000 -1.50000 H6B3 2 0.714415 0.260144 0.549039 -21.00000 -1.50000 AFIX 0 C7B 1 0.747231 0.218958 0.765414 -21.00000 0.03626 AFIX 137 H7B1 2 0.833710 0.220657 0.735952 -21.00000 -1.50000 H7B2 2 0.754157 0.157357 0.810467 -21.00000 -1.50000 H7B3 2 0.669043 0.302311 0.803359 -21.00000 -1.50000 AFIX 0 C8B 1 0.847272 0.040994 0.628584 -21.00000 0.04274 AFIX 137 H8B1 2 0.853980 0.019230 0.563564 -21.00000 -1.50000 H8B2 2 0.830471 -0.016621 0.672637 -21.00000 -1.50000 H8B3 2 0.934457 0.034039 0.618872 -21.00000 -1.50000 AFIX 0 C9B 1 0.534874 0.119848 0.623075 -41.00000 0.03667 C10B 1 0.596263 0.147734 0.520755 -41.00000 0.05334 AFIX 137 H10D 2 0.696740 0.109723 0.497262 -41.00000 -1.50000 H10E 2 0.552951 0.238849 0.523976 -41.00000 -1.50000 H10F 2 0.579216 0.112855 0.474164 -41.00000 -1.50000 AFIX 0 C11B 1 0.609362 -0.021440 0.619674 -41.00000 0.07059 AFIX 137 H11D 2 0.627704 -0.063827 0.557345 -41.00000 -1.50000 H11E 2 0.550725 -0.041855 0.677181 -41.00000 -1.50000 H11F 2 0.697644 -0.049661 0.622306 -41.00000 -1.50000 AFIX 0 C12B 1 0.381205 0.170539 0.656200 -41.00000 0.05208 AFIX 137 H12D 2 0.327871 0.260255 0.684226 -41.00000 -1.50000 H12E 2 0.349796 0.125428 0.707368 -41.00000 -1.50000 H12F 2 0.366791 0.158644 0.598380 -41.00000 -1.50000 PART 1 AFIX 0 P2 5 0.253342 0.645796 0.847850 11.00000 0.02379 0.02071 = 0.02441 -0.00272 -0.00794 -0.00762 C13A 1 0.095072 0.731762 0.817587 11.00000 0.04236 0.06847 = 0.04866 -0.01045 -0.02549 0.01969 C14A 1 0.016038 0.664999 0.837634 11.00000 0.05104 0.22526 = 0.10507 0.01946 -0.04676 -0.06995 AFIX 137 H14A 2 -0.008107 0.647876 0.906290 11.00000 -1.50000 H14B 2 0.073874 0.585614 0.790168 11.00000 -1.50000 H14C 2 -0.069276 0.717900 0.829536 11.00000 -1.50000 AFIX 0 C15A 1 -0.010243 0.871935 0.872285 11.00000 0.21204 0.11932 = 0.36188 -0.10932 -0.23863 0.11955 AFIX 137 H15A 2 -0.096447 0.903025 0.865601 11.00000 -1.50000 H15B 2 0.030815 0.923262 0.841932 11.00000 -1.50000 H15C 2 -0.030886 0.877085 0.943490 11.00000 -1.50000 AFIX 0 C16A 1 0.146790 0.738035 0.700279 11.00000 0.13807 0.35956 = 0.10210 0.12366 -0.09744 -0.14723 AFIX 137 H16A 2 0.066854 0.776568 0.684569 11.00000 -1.50000 H16B 2 0.213966 0.652885 0.661201 11.00000 -1.50000 H16C 2 0.191167 0.788487 0.683351 11.00000 -1.50000 PART 0 AFIX 0 C17A 1 0.352434 0.735122 0.817127 11.00000 0.11203 0.07483 = 0.05380 -0.00605 -0.00845 -0.07751 C18A 1 0.408225 0.744675 0.703372 11.00000 0.27577 0.38120 = 0.10244 0.11722 -0.08257 -0.29874 AFIX 137 H18A 2 0.442779 0.802773 0.691962 11.00000 -1.50000 H18B 2 0.332760 0.775745 0.683240 11.00000 -1.50000 H18C 2 0.484114 0.661496 0.663595 11.00000 -1.50000 AFIX 0 C19A 1 0.482807 0.664111 0.836968 11.00000 0.12228 0.20640 = 0.11911 0.02822 -0.05237 -0.14397 AFIX 137 H19A 2 0.526519 0.714629 0.826379 11.00000 -1.50000 H19B 2 0.549092 0.583478 0.790813 11.00000 -1.50000 H19C 2 0.455354 0.649267 0.906275 11.00000 -1.50000 PART 4 AFIX 0 C20A 1 0.264850 0.870671 0.876640 11.00000 0.22521 0.09685 = 0.31810 -0.08974 0.05213 -0.12605 AFIX 137 H20A 2 0.244333 0.867901 0.947527 11.00000 -1.50000 H20B 2 0.177507 0.916342 0.870229 11.00000 -1.50000 H20C 2 0.317273 0.913569 0.849835 11.00000 -1.50000 PART 0 AFIX 0 C21 1 0.179240 0.650823 0.992297 11.00000 0.03818 0.02704 = 0.02559 -0.00473 -0.00670 -0.00738 C22 1 0.081010 0.779476 1.058556 11.00000 0.22768 0.05500 = 0.03257 -0.02448 -0.01717 -0.01696 AFIX 137 H22A 2 0.046658 0.769916 1.129074 11.00000 -1.50000 H22B 2 0.002267 0.826946 1.041993 11.00000 -1.50000 H22C 2 0.130648 0.824676 1.047405 11.00000 -1.50000 AFIX 0 C23 1 0.096160 0.584524 1.023217 11.00000 0.10138 0.15590 = 0.04229 0.03255 -0.01954 -0.09411 AFIX 137 H23A 2 0.086832 0.561605 1.089186 11.00000 -1.50000 H23B 2 0.144798 0.508503 0.973749 11.00000 -1.50000 H23C 2 0.003546 0.640928 1.026555 11.00000 -1.50000 AFIX 0 C24 1 0.295618 0.584889 1.023636 11.00000 0.08287 0.13724 = 0.04313 0.02519 -0.03191 -0.05244 AFIX 137 H24A 2 0.327441 0.641592 1.028675 11.00000 -1.50000 H24B 2 0.373143 0.509653 0.973634 11.00000 -1.50000 H24C 2 0.261802 0.560630 1.088939 11.00000 -1.50000 PART 1 AFIX 0 PT1A 8 0.402818 0.434601 0.759801 31.00000 0.02737 0.01736 = 0.01911 0.00109 -0.00747 -0.00798 H1A 2 0.273440 0.422238 0.826594 31.00000 0.12210 C25 1 0.556944 0.461497 0.638433 31.00000 0.02401 C26 1 0.647121 0.476807 0.567551 31.00000 0.03332 AFIX 163 H26 2 0.714884 0.488311 0.514287 31.00000 -1.20000 PART 2 AFIX 0 PT1B 8 0.402818 0.434601 0.759801 -31.00000 0.02737 0.01736 = 0.01911 0.00109 -0.00747 -0.00798 H1B 2 0.447511 0.403946 0.859411 -31.00000 0.01777 C27 1 0.343487 0.462184 0.639184 -31.00000 0.03177 0.02924 = 0.02402 0.00438 -0.01488 -0.01422 C28 1 0.309260 0.475947 0.569423 -31.00000 0.03799 0.04163 = 0.02635 0.00471 -0.01747 -0.02137 AFIX 163 H28 2 0.283149 0.486447 0.516206 -31.00000 -1.20000 PART 1 AFIX 0 F1A 4 0.068181 0.232054 0.638299 51.00000 0.10508 F2A 4 0.048867 0.397444 0.682227 51.00000 0.09783 F3A 4 -0.129337 0.400803 0.682658 51.00000 0.10288 PART 2 F1B 4 -0.197083 0.617952 0.774770 -51.00000 0.13808 0.13845 = 0.04588 -0.00243 -0.01321 -0.06909 F2B 4 0.001648 0.465617 0.697619 -51.00000 0.06777 0.10476 = 0.12292 0.07649 -0.06014 -0.03912 F3B 4 -0.166075 0.465631 0.697884 -51.00000 0.15487 0.10967 = 0.10673 0.06793 -0.09106 -0.10907 N1A 9 0.073719 0.500472 0.499598 11.00000 0.06092 0.09562 = 0.13450 -0.00252 -0.03635 -0.03706 PART 1 S1 6 0.068411 0.367184 0.495625 51.00000 0.04601 O3A 3 -0.005970 0.361418 0.451452 51.00000 0.03742 O4A 3 0.249896 0.286234 0.391002 51.00000 0.07021 PART 2 S1B 6 -0.093835 0.607806 0.578983 -51.00000 0.04524 0.03436 = 0.05038 -0.00148 -0.01647 -0.01422 O3B 3 -0.199345 0.655501 0.547781 -51.00000 0.03366 0.18219 = 0.07330 -0.01111 -0.02088 -0.05162 O4B 3 -0.063877 0.719531 0.586618 -51.00000 0.06612 0.07604 = 0.37876 -0.07279 -0.09844 -0.01611 PART 1 C29A 1 0.005034 0.357624 0.633375 51.00000 0.06150 PART 2 C29B 1 -0.113699 0.531684 0.695127 -51.00000 0.04362 0.07633 = 0.05488 -0.01225 -0.01604 -0.02696 PART HKLF 4 REM ner1018_a.res in P-1 REM wR2 = 0.1352, GooF = S = 0.896, Restrained GooF = 0.904 for all data REM R1 = 0.0454 for 6611 Fo > 4sig(Fo) and 0.0623 for all 8249 data REM 480 parameters refined using 89 restraints END WGHT 0.0568 0.0000 REM Highest difference peak 1.652, deepest hole -1.589, 1-sigma level 0.184 Q1 1 -0.2046 0.6947 0.7193 11.00000 0.05 1.65 Q2 1 0.3122 0.3681 1.0177 11.00000 0.05 1.23 Q3 1 0.3967 0.7783 0.7216 11.00000 0.05 1.15 Q4 1 0.3970 0.4258 0.8224 11.00000 0.05 1.10 Q5 1 -0.2398 0.7425 0.5462 11.00000 0.05 1.08 Q6 1 0.3934 0.5002 0.6968 11.00000 0.05 0.99 Q7 1 0.4178 0.2176 0.9342 11.00000 0.05 0.98 Q8 1 0.3399 0.7782 0.7177 11.00000 0.05 0.95 Q9 1 0.3632 0.2798 0.6061 11.00000 0.05 0.94 Q10 1 0.1750 0.7810 0.7065 11.00000 0.05 0.93 ; _shelx_res_checksum 44399 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 Ag1 Ag 0.500000 0.500000 0.500000 0.02633(15) Uani 1 2 d S . P A 1 P1A P 0.53199(18) 0.21201(14) 0.72382(12) 0.0256(3) Uani 0.689(17) 1 d D . P . . P1B P 0.53199(18) 0.21201(14) 0.72382(12) 0.0256(3) Uani 0.311(17) 1 d D . P B 2 C1A C 0.5103(14) 0.1401(10) 0.8450(8) 0.030(5) Uani 0.64(2) 1 d D . P B 1 C2A C 0.3604(18) 0.212(2) 0.9296(15) 0.17(2) Uani 0.64(2) 1 d D . P B 1 H2A1 H 0.297664 0.205355 0.909139 0.258 Uiso 0.64(2) 1 calc R U P B 1 H2A2 H 0.330925 0.301109 0.942665 0.258 Uiso 0.64(2) 1 calc R U P B 1 H2A3 H 0.357602 0.176745 0.990636 0.258 Uiso 0.64(2) 1 calc R U P B 1 C3A C 0.603(2) 0.1537(18) 0.8849(15) 0.086(8) Uani 0.64(2) 1 d D . P B 1 H3A1 H 0.599840 0.113549 0.944043 0.129 Uiso 0.64(2) 1 calc R U P B 1 H3A2 H 0.567448 0.242917 0.903116 0.129 Uiso 0.64(2) 1 calc R U P B 1 H3A3 H 0.698857 0.113073 0.832527 0.129 Uiso 0.64(2) 1 calc R U P B 1 C4A C 0.558(2) -0.0014(13) 0.8327(12) 0.077(7) Uani 0.64(2) 1 d D . P B 1 H4A1 H 0.532812 -0.025538 0.898985 0.116 Uiso 0.64(2) 1 calc R U P B 1 H4A2 H 0.659709 -0.051126 0.793141 0.116 Uiso 0.64(2) 1 calc R U P B 1 H4A3 H 0.513340 -0.016876 0.798276 0.116 Uiso 0.64(2) 1 calc R U P B 1 C1B C 0.495(2) 0.1457(19) 0.8478(13) 0.054(16) Uiso 0.36(2) 1 d D . P B 2 C2B C 0.462(3) 0.230(2) 0.940(2) 0.056(7) Uiso 0.36(2) 1 d D . P B 2 H2B1 H 0.386940 0.315310 0.947807 0.083 Uiso 0.36(2) 1 calc R U P B 2 H2B2 H 0.545583 0.230709 0.929699 0.083 Uiso 0.36(2) 1 calc R U P B 2 H2B3 H 0.433294 0.195197 1.000929 0.083 Uiso 0.36(2) 1 calc R U P B 2 C4B C 0.358(2) 0.145(2) 0.874(2) 0.052(7) Uiso 0.36(2) 1 d D . P B 2 H4B1 H 0.371553 0.094350 0.818604 0.078 Uiso 0.36(2) 1 calc R U P B 2 H4B2 H 0.281758 0.231700 0.884737 0.078 Uiso 0.36(2) 1 calc R U P B 2 H4B3 H 0.334866 0.110163 0.935254 0.078 Uiso 0.36(2) 1 calc R U P B 2 C3B C 0.610(2) 0.009(2) 0.8395(19) 0.040(6) Uiso 0.36(2) 1 d D . P B 2 H3B1 H 0.573627 -0.026362 0.897233 0.060 Uiso 0.36(2) 1 calc R U P B 2 H3B2 H 0.690173 0.009356 0.838661 0.060 Uiso 0.36(2) 1 calc R U P B 2 H3B3 H 0.639690 -0.042341 0.777514 0.060 Uiso 0.36(2) 1 calc R U P B 2 C5A C 0.7251(13) 0.1320(13) 0.6319(11) 0.105(10) Uani 0.689(17) 1 d D . P B . C6A C 0.742(3) 0.169(2) 0.5287(13) 0.22(2) Uani 0.689(17) 1 d D . P . . H6A1 H 0.650532 0.215361 0.528242 0.330 Uiso 0.689(17) 1 calc R U P B . H6A2 H 0.802805 0.092881 0.477167 0.330 Uiso 0.689(17) 1 calc R U P . . H6A3 H 0.783110 0.221829 0.514576 0.330 Uiso 0.689(17) 1 calc R U P . . C7A C 0.791(2) 0.183(2) 0.672(2) 0.150(15) Uani 0.689(17) 1 d D . P . . H7A1 H 0.877006 0.171343 0.617076 0.226 Uiso 0.689(17) 1 calc R U P B . H7A2 H 0.811696 0.137656 0.724500 0.226 Uiso 0.689(17) 1 calc R U P . . H7A3 H 0.725617 0.272715 0.699915 0.226 Uiso 0.689(17) 1 calc R U P . . C8A C 0.8072(18) -0.0122(14) 0.6179(15) 0.25(3) Uani 0.689(17) 1 d D . P . . H8A1 H 0.752(3) -0.030(5) 0.595(3) 0.368 Uiso 0.689(17) 1 d D U P . . H8A2 H 0.813(10) -0.063(4) 0.670(3) 0.368 Uiso 0.689(17) 1 d D U P . . H8A3 H 0.901(2) -0.063(18) 0.563(4) 0.368 Uiso 0.689(17) 1 d D U P . . C9A C 0.4395(17) 0.1657(12) 0.6643(11) 0.070(6) Uani 0.639(18) 1 d D U P B 1 C10A C 0.510(2) 0.0229(15) 0.6247(12) 0.183(19) Uani 0.639(18) 1 d D U P B 1 H10A H 0.438(3) 0.040(10) 0.604(3) 0.274 Uiso 0.639(18) 1 d D U P B 1 H10B H 0.504(9) -0.016(5) 0.684(2) 0.274 Uiso 0.639(18) 1 d D U P B 1 H10C H 0.604(3) -0.01(2) 0.570(3) 0.274 Uiso 0.639(18) 1 d D U P B 1 C11A C 0.2830(18) 0.2142(19) 0.744(2) 0.158(17) Uani 0.639(18) 1 d D . P B 1 H11A H 0.250173 0.286631 0.791815 0.237 Uiso 0.639(18) 1 calc R U P B 1 H11B H 0.278959 0.146751 0.780770 0.237 Uiso 0.639(18) 1 calc R U P B 1 H11C H 0.223720 0.238907 0.709688 0.237 Uiso 0.639(18) 1 calc R U P B 1 C12A C 0.431(3) 0.242(2) 0.5765(17) 0.164(18) Uani 0.639(18) 1 d D . P B 1 H12A H 0.522640 0.229345 0.532489 0.246 Uiso 0.639(18) 1 calc R U P B 1 H12B H 0.364437 0.331621 0.604529 0.246 Uiso 0.639(18) 1 calc R U P B 1 H12C H 0.399106 0.212877 0.537944 0.246 Uiso 0.639(18) 1 calc R U P B 1 C5B C 0.7225(15) 0.1808(15) 0.6783(12) 0.023(5) Uiso 0.311(17) 1 d D . P B 2 C6B C 0.748(3) 0.265(2) 0.5972(17) 0.040(6) Uiso 0.311(17) 1 d D . P B 2 H6B1 H 0.847580 0.234925 0.561923 0.060 Uiso 0.311(17) 1 calc R U P B 2 H6B2 H 0.697257 0.352443 0.630587 0.060 Uiso 0.311(17) 1 calc R U P B 2 H6B3 H 0.714415 0.260144 0.549039 0.060 Uiso 0.311(17) 1 calc R U P B 2 C7B C 0.747(3) 0.219(2) 0.7654(16) 0.036(6) Uiso 0.311(17) 1 d D . P B 2 H7B1 H 0.833710 0.220657 0.735952 0.054 Uiso 0.311(17) 1 calc R U P B 2 H7B2 H 0.754157 0.157357 0.810467 0.054 Uiso 0.311(17) 1 calc R U P B 2 H7B3 H 0.669043 0.302311 0.803359 0.054 Uiso 0.311(17) 1 calc R U P B 2 C8B C 0.847(3) 0.041(2) 0.6286(17) 0.043(7) Uiso 0.311(17) 1 d D . P B 2 H8B1 H 0.853980 0.019230 0.563564 0.064 Uiso 0.311(17) 1 calc R U P B 2 H8B2 H 0.830471 -0.016621 0.672637 0.064 Uiso 0.311(17) 1 calc R U P B 2 H8B3 H 0.934457 0.034039 0.618872 0.064 Uiso 0.311(17) 1 calc R U P B 2 C9B C 0.5349(19) 0.1198(15) 0.6231(11) 0.037(5) Uiso 0.361(18) 1 d D . P B 2 C10B C 0.596(2) 0.148(2) 0.5208(17) 0.053(7) Uiso 0.361(18) 1 d D . P B 2 H10D H 0.696740 0.109723 0.497262 0.080 Uiso 0.361(18) 1 calc R U P B 2 H10E H 0.552951 0.238849 0.523976 0.080 Uiso 0.361(18) 1 calc R U P B 2 H10F H 0.579216 0.112855 0.474164 0.080 Uiso 0.361(18) 1 calc R U P B 2 C11B C 0.609(3) -0.021(2) 0.620(2) 0.071(9) Uiso 0.361(18) 1 d D . P B 2 H11D H 0.627704 -0.063827 0.557345 0.106 Uiso 0.361(18) 1 calc R U P B 2 H11E H 0.550725 -0.041855 0.677181 0.106 Uiso 0.361(18) 1 calc R U P B 2 H11F H 0.697644 -0.049661 0.622306 0.106 Uiso 0.361(18) 1 calc R U P B 2 C12B C 0.381(3) 0.171(2) 0.656(2) 0.052(7) Uiso 0.361(18) 1 d D . P B 2 H12D H 0.327871 0.260255 0.684226 0.078 Uiso 0.361(18) 1 calc R U P B 2 H12E H 0.349796 0.125428 0.707368 0.078 Uiso 0.361(18) 1 calc R U P B 2 H12F H 0.366791 0.158644 0.598380 0.078 Uiso 0.361(18) 1 calc R U P B 2 P2 P 0.25334(17) 0.64580(15) 0.84785(12) 0.0255(3) Uani 1 1 d D . . A 1 C13A C 0.0951(9) 0.7318(10) 0.8176(7) 0.074(3) Uani 1 1 d D . . A 1 C14A C 0.0160(12) 0.6650(18) 0.8376(11) 0.122(6) Uani 1 1 d . . . A 1 H14A H -0.008107 0.647876 0.906290 0.183 Uiso 1 1 calc R U . A 1 H14B H 0.073874 0.585614 0.790168 0.183 Uiso 1 1 calc R U . A 1 H14C H -0.069276 0.717900 0.829536 0.183 Uiso 1 1 calc R U . A 1 C15A C -0.010(2) 0.8719(18) 0.872(2) 0.28(2) Uani 1 1 d . . . A 1 H15A H -0.096447 0.903025 0.865601 0.419 Uiso 1 1 calc R U . A 1 H15B H 0.030815 0.923262 0.841932 0.419 Uiso 1 1 calc R U . A 1 H15C H -0.030886 0.877085 0.943490 0.419 Uiso 1 1 calc R U . A 1 C16A C 0.1468(19) 0.738(2) 0.7003(12) 0.177(11) Uani 1 1 d . . . A 1 H16A H 0.066854 0.776568 0.684569 0.266 Uiso 1 1 calc R U . A 1 H16B H 0.213966 0.652885 0.661201 0.266 Uiso 1 1 calc R U . A 1 H16C H 0.191167 0.788487 0.683351 0.266 Uiso 1 1 calc R U . A 1 C17A C 0.3524(11) 0.7351(9) 0.8171(7) 0.076(4) Uani 1 1 d D . . . . C18A C 0.408(2) 0.745(2) 0.7034(10) 0.194(12) Uani 1 1 d D . . . . H18A H 0.442779 0.802773 0.691962 0.290 Uiso 1 1 calc R U . . . H18B H 0.332760 0.775745 0.683240 0.290 Uiso 1 1 calc R U . . . H18C H 0.484114 0.661496 0.663595 0.290 Uiso 1 1 calc R U . . . C19A C 0.4828(14) 0.6641(15) 0.8370(11) 0.120(6) Uani 1 1 d D . . . . H19A H 0.526519 0.714629 0.826379 0.180 Uiso 1 1 calc R U . . . H19B H 0.549092 0.583478 0.790813 0.180 Uiso 1 1 calc R U . . . H19C H 0.455354 0.649267 0.906275 0.180 Uiso 1 1 calc R U . . . C20A C 0.265(2) 0.8707(12) 0.8766(16) 0.252(17) Uani 1 1 d D . . C 4 H20A H 0.244333 0.867901 0.947527 0.379 Uiso 1 1 calc R U . C 4 H20B H 0.177507 0.916342 0.870229 0.379 Uiso 1 1 calc R U . C 4 H20C H 0.317273 0.913569 0.849835 0.379 Uiso 1 1 calc R U . C 4 C21 C 0.1792(8) 0.6508(7) 0.9923(5) 0.0372(16) Uani 1 1 d D . . . . C22 C 0.081(2) 0.7795(12) 1.0586(8) 0.146(9) Uani 1 1 d . . . . . H22A H 0.046658 0.769916 1.129074 0.220 Uiso 1 1 calc R U . . . H22B H 0.002267 0.826946 1.041993 0.220 Uiso 1 1 calc R U . . . H22C H 0.130648 0.824676 1.047405 0.220 Uiso 1 1 calc R U . . . C23 C 0.0962(14) 0.5845(15) 1.0232(8) 0.092(4) Uani 1 1 d . . . . . H23A H 0.086832 0.561605 1.089186 0.137 Uiso 1 1 calc R U . . . H23B H 0.144798 0.508503 0.973749 0.137 Uiso 1 1 calc R U . . . H23C H 0.003546 0.640928 1.026555 0.137 Uiso 1 1 calc R U . . . C24 C 0.2956(13) 0.5849(14) 1.0236(8) 0.089(4) Uani 1 1 d . . . . . H24A H 0.327441 0.641592 1.028675 0.133 Uiso 1 1 calc R U . . . H24B H 0.373143 0.509653 0.973634 0.133 Uiso 1 1 calc R U . . . H24C H 0.261802 0.560630 1.088939 0.133 Uiso 1 1 calc R U . . . Pt1A Pt 0.40282(2) 0.43460(2) 0.75980(2) 0.02397(9) Uani 0.488(11) 1 d D . P A 1 H1A H 0.273(8) 0.4222(11) 0.827(4) 0.12(10) Uiso 0.488(11) 1 d D . P A 1 C25 C 0.5569(13) 0.4615(12) 0.6384(9) 0.024(3) Uiso 0.488(11) 1 d . . P A 1 C26 C 0.6471(15) 0.4768(13) 0.5676(11) 0.033(3) Uiso 0.488(11) 1 d . . P A 1 H26 H 0.714884 0.488311 0.514287 0.040 Uiso 0.488(11) 1 calc R U P A 1 Pt1B Pt 0.40282(2) 0.43460(2) 0.75980(2) 0.02397(9) Uani 0.512(11) 1 d D . P B 2 H1B H 0.448(13) 0.404(12) 0.859(8) 0.02(3) Uiso 0.512(11) 1 d D . P A 2 C27 C 0.3435(14) 0.4622(12) 0.6392(9) 0.028(3) Uani 0.512(11) 1 d . . P B 2 C28 C 0.3093(14) 0.4759(13) 0.5694(10) 0.034(3) Uani 0.512(11) 1 d . . P B 2 H28 H 0.283149 0.486447 0.516206 0.040 Uiso 0.512(11) 1 calc R U P A 2 F1A F 0.068(2) 0.232(2) 0.6383(16) 0.105(6) Uiso 0.411(5) 1 d . . P D 1 F2A F 0.049(3) 0.397(2) 0.6822(19) 0.098(7) Uiso 0.411(5) 1 d . . P D 1 F3A F -0.129(3) 0.401(2) 0.683(2) 0.103(8) Uiso 0.411(5) 1 d . . P D 1 F1B F -0.1971(14) 0.6180(13) 0.7748(8) 0.118(5) Uani 0.589(5) 1 d D . P D 2 F2B F 0.0016(13) 0.4656(13) 0.6976(11) 0.097(5) Uani 0.589(5) 1 d D . P D 2 F3B F -0.1661(16) 0.4656(14) 0.6979(11) 0.093(5) Uani 0.589(5) 1 d D . P D 2 N1A N 0.0737(11) 0.5005(12) 0.4996(11) 0.100(4) Uani 1 1 d . U . D 2 S1 S 0.0684(6) 0.3672(5) 0.4956(4) 0.0460(14) Uiso 0.411(5) 1 d . . P D 1 O3A O -0.0060(14) 0.3614(13) 0.4515(10) 0.037(3) Uiso 0.411(5) 1 d . . P D 1 O4A O 0.250(2) 0.2862(19) 0.3910(16) 0.070(5) Uiso 0.411(5) 1 d . . P D 1 S1B S -0.0938(4) 0.6078(3) 0.5790(3) 0.0477(10) Uani 0.589(5) 1 d . U P D 2 O3B O -0.1993(12) 0.6555(19) 0.5478(11) 0.097(6) Uani 0.589(5) 1 d . . P D 2 O4B O -0.0639(17) 0.7195(16) 0.587(2) 0.177(13) Uani 0.589(5) 1 d . . P D 2 C29A C 0.005(3) 0.358(2) 0.6334(19) 0.062(6) Uiso 0.411(5) 1 d . . P D 1 C29B C -0.1137(12) 0.5317(14) 0.6951(12) 0.061(4) Uani 0.589(5) 1 d D . P D 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 Ag1 0.0240(3) 0.0223(3) 0.0304(3) 0.0018(3) -0.0118(3) -0.0101(3) P1A 0.0316(8) 0.0160(7) 0.0203(7) 0.0034(6) -0.0090(6) -0.0083(6) P1B 0.0316(8) 0.0160(7) 0.0203(7) 0.0034(6) -0.0090(6) -0.0083(6) C1A 0.041(8) 0.021(6) 0.031(7) 0.016(4) -0.017(5) -0.017(5) C2A 0.071(14) 0.18(3) 0.11(2) 0.12(2) 0.018(13) -0.012(16) C3A 0.142(19) 0.110(16) 0.095(14) 0.066(13) -0.106(15) -0.089(16) C4A 0.16(2) 0.059(10) 0.049(9) 0.035(8) -0.059(12) -0.068(12) C5A 0.055(9) 0.057(10) 0.070(12) 0.026(9) 0.028(8) 0.016(8) C6A 0.14(2) 0.17(3) 0.060(13) 0.065(17) 0.049(14) 0.03(2) C7A 0.058(12) 0.112(19) 0.27(4) 0.06(2) -0.069(19) -0.043(13) C8A 0.099(19) 0.033(10) 0.31(5) 0.013(17) 0.08(2) 0.037(11) C9A 0.116(18) 0.057(9) 0.091(14) 0.030(9) -0.077(14) -0.058(11) C10A 0.40(5) 0.070(13) 0.20(3) 0.030(16) -0.22(4) -0.12(2) C11A 0.092(17) 0.094(16) 0.36(5) 0.03(2) -0.15(3) -0.056(14) C12A 0.36(5) 0.16(3) 0.19(3) 0.12(2) -0.24(4) -0.19(3) P2 0.0238(7) 0.0207(7) 0.0244(7) -0.0027(6) -0.0079(6) -0.0076(6) C13A 0.042(5) 0.068(6) 0.049(5) -0.010(5) -0.025(4) 0.020(5) C14A 0.051(7) 0.225(19) 0.105(11) 0.019(12) -0.047(7) -0.070(10) C15A 0.21(2) 0.119(15) 0.36(4) -0.109(19) -0.24(3) 0.120(15) C16A 0.138(15) 0.36(3) 0.102(12) 0.124(18) -0.097(12) -0.15(2) C17A 0.112(9) 0.075(7) 0.054(6) -0.006(5) -0.008(6) -0.078(7) C18A 0.28(3) 0.38(4) 0.102(13) 0.117(18) -0.083(15) -0.30(3) C19A 0.122(11) 0.206(17) 0.119(12) 0.028(12) -0.052(10) -0.144(13) C20A 0.23(2) 0.097(13) 0.32(3) -0.090(16) 0.05(2) -0.126(16) C21 0.038(4) 0.027(3) 0.026(3) -0.005(3) -0.007(3) -0.007(3) C22 0.23(2) 0.055(7) 0.033(5) -0.024(5) -0.017(9) -0.017(10) C23 0.101(9) 0.156(13) 0.042(6) 0.033(7) -0.020(6) -0.094(10) C24 0.083(8) 0.137(12) 0.043(6) 0.025(7) -0.032(6) -0.052(9) Pt1A 0.02737(14) 0.01736(13) 0.01911(13) 0.00109(8) -0.00747(9) -0.00798(10) Pt1B 0.02737(14) 0.01736(13) 0.01911(13) 0.00109(8) -0.00747(9) -0.00798(10) C27 0.032(6) 0.029(6) 0.024(6) 0.004(5) -0.015(5) -0.014(5) C28 0.038(7) 0.042(8) 0.026(6) 0.005(5) -0.017(6) -0.021(6) F1B 0.138(12) 0.138(12) 0.046(6) -0.002(7) -0.013(7) -0.069(11) F2B 0.068(8) 0.105(11) 0.123(11) 0.076(10) -0.060(8) -0.039(8) F3B 0.155(14) 0.110(11) 0.107(10) 0.068(9) -0.091(10) -0.109(12) N1A 0.061(6) 0.096(8) 0.135(10) -0.003(7) -0.036(6) -0.037(6) S1B 0.0452(19) 0.0344(17) 0.050(2) -0.0015(14) -0.0165(16) -0.0142(15) O3B 0.034(6) 0.182(17) 0.073(9) -0.011(10) -0.021(6) -0.052(9) O4B 0.066(10) 0.076(10) 0.38(4) -0.073(16) -0.098(16) -0.016(9) C29B 0.044(8) 0.076(11) 0.055(9) -0.012(8) -0.016(7) -0.027(8) loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0015 0.0009 '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 0.0056 0.0036 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' F F 0.0096 0.0061 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' P P 0.0667 0.0580 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' S S 0.0826 0.0763 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Ag Ag -1.6473 0.7167 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Pt Pt -0.6812 5.7081 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0030 0.0019 '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 C26 Ag1 C26 180.0 2_666 . C26 Ag1 C25 148.8(5) 2_666 . C26 Ag1 C25 31.2(5) . . C26 Ag1 C25 31.2(5) 2_666 2_666 C26 Ag1 C25 148.8(5) . 2_666 C25 Ag1 C25 180.0 . 2_666 C5A P1A C9B 80.3(8) . . C5A P1A C1A 109.6(6) . . C5A P1A C1B 113.9(7) . . C9B P1A C1B 111.0(8) . . C5A P1A C5B 27.5(7) . . C9B P1A C5B 107.7(7) . . C1B P1A C5B 104.5(8) . . C5A P1A C9A 107.7(8) . . C1A P1A C9A 104.4(6) . . C5A P1A Pt1B 117.4(5) . . C9B P1A Pt1B 121.8(5) . . C1B P1A Pt1B 109.8(6) . . C5B P1A Pt1B 100.1(5) . . C5A P1A Pt1A 117.4(5) . . C1A P1A Pt1A 111.8(3) . . C9A P1A Pt1A 104.9(4) . . C2A C1A C4A 108.1(10) . . C2A C1A C3A 105.9(10) . . C4A C1A C3A 106.3(9) . . C2A C1A P1A 113.1(9) . . C4A C1A P1A 116.2(8) . . C3A C1A P1A 106.4(8) . . C1A C2A H2A1 109.5 . . C1A C2A H2A2 109.5 . . H2A1 C2A H2A2 109.5 . . C1A C2A H2A3 109.5 . . H2A1 C2A H2A3 109.5 . . H2A2 C2A H2A3 109.5 . . C1A C3A H3A1 109.5 . . C1A C3A H3A2 109.5 . . H3A1 C3A H3A2 109.5 . . C1A C3A H3A3 109.5 . . H3A1 C3A H3A3 109.5 . . H3A2 C3A H3A3 109.5 . . C1A C4A H4A1 109.5 . . C1A C4A H4A2 109.5 . . H4A1 C4A H4A2 109.5 . . C1A C4A H4A3 109.5 . . H4A1 C4A H4A3 109.5 . . H4A2 C4A H4A3 109.5 . . C3B C1B C2B 108.7(12) . . C3B C1B C4B 107.9(13) . . C2B C1B C4B 105.4(12) . . C3B C1B P1A 114.3(15) . . C2B C1B P1A 114.7(15) . . C4B C1B P1A 105.3(15) . . C1B C2B H2B1 109.5 . . C1B C2B H2B2 109.5 . . H2B1 C2B H2B2 109.5 . . C1B C2B H2B3 109.5 . . H2B1 C2B H2B3 109.5 . . H2B2 C2B H2B3 109.5 . . C1B C4B H4B1 109.5 . . C1B C4B H4B2 109.5 . . H4B1 C4B H4B2 109.5 . . C1B C4B H4B3 109.5 . . H4B1 C4B H4B3 109.5 . . H4B2 C4B H4B3 109.5 . . C1B C3B H3B1 109.5 . . C1B C3B H3B2 109.5 . . H3B1 C3B H3B2 109.5 . . C1B C3B H3B3 109.5 . . H3B1 C3B H3B3 109.5 . . H3B2 C3B H3B3 109.5 . . C6A C5A C7A 107.6(12) . . C6A C5A C8A 108.1(10) . . C7A C5A C8A 108.4(11) . . C6A C5A P1A 110.1(12) . . C7A C5A P1A 106.9(12) . . C8A C5A P1A 115.4(10) . . C5A C6A H6A1 109.5 . . C5A C6A H6A2 109.5 . . H6A1 C6A H6A2 109.5 . . C5A C6A H6A3 109.5 . . H6A1 C6A H6A3 109.5 . . H6A2 C6A H6A3 109.5 . . C5A C7A H7A1 109.5 . . C5A C7A H7A2 109.5 . . H7A1 C7A H7A2 109.5 . . C5A C7A H7A3 109.5 . . H7A1 C7A H7A3 109.5 . . H7A2 C7A H7A3 109.5 . . C5A C8A H8A1 99(3) . . C5A C8A H8A2 127(3) . . H8A1 C8A H8A2 101(7) . . C5A C8A H8A3 122(10) . . H8A1 C8A H8A3 101(7) . . H8A2 C8A H8A3 101(7) . . C10A C9A C12A 109.9(10) . . C10A C9A C11A 107.7(10) . . C12A C9A C11A 106.3(11) . . C10A C9A P1A 116.6(11) . . C12A C9A P1A 106.3(10) . . C11A C9A P1A 109.6(9) . . C9A C10A H10A 91(6) . . C9A C10A H10B 105(4) . . H10A C10A H10B 115(5) . . C9A C10A H10C 113(10) . . H10A C10A H10C 115(5) . . H10B C10A H10C 115(5) . . C9A C11A H11A 109.5 . . C9A C11A H11B 109.5 . . H11A C11A H11B 109.5 . . C9A C11A H11C 109.5 . . H11A C11A H11C 109.5 . . H11B C11A H11C 109.5 . . C9A C12A H12A 109.5 . . C9A C12A H12B 109.5 . . H12A C12A H12B 109.5 . . C9A C12A H12C 109.5 . . H12A C12A H12C 109.5 . . H12B C12A H12C 109.5 . . C6B C5B C8B 106.2(11) . . C6B C5B C7B 105.4(11) . . C8B C5B C7B 105.0(11) . . C6B C5B P1A 109.2(12) . . C8B C5B P1A 116.8(13) . . C7B C5B P1A 113.4(12) . . C5B C6B H6B1 109.5 . . C5B C6B H6B2 109.5 . . H6B1 C6B H6B2 109.5 . . C5B C6B H6B3 109.5 . . H6B1 C6B H6B3 109.5 . . H6B2 C6B H6B3 109.5 . . C5B C7B H7B1 109.5 . . C5B C7B H7B2 109.5 . . H7B1 C7B H7B2 109.5 . . C5B C7B H7B3 109.5 . . H7B1 C7B H7B3 109.5 . . H7B2 C7B H7B3 109.5 . . C5B C8B H8A2 115(3) . . C5B C8B H8A3 146(3) . . H8A2 C8B H8A3 62(8) . . C5B C8B H8B1 109.5 . . H8A2 C8B H8B1 90.9 . . H8A3 C8B H8B1 40.9 . . C5B C8B H8B2 109.5 . . H8A2 C8B H8B2 18.9 . . H8A3 C8B H8B2 76.8 . . H8B1 C8B H8B2 109.5 . . C5B C8B H8B3 109.5 . . H8A2 C8B H8B3 120.9 . . H8A3 C8B H8B3 99.0 . . H8B1 C8B H8B3 109.5 . . H8B2 C8B H8B3 109.5 . . C10B C9B C12B 109.4(12) . . C10B C9B C11B 109.5(12) . . C12B C9B C11B 109.5(12) . . C10B C9B P1A 111.9(14) . . C12B C9B P1A 102.5(14) . . C11B C9B P1A 113.8(16) . . C9B C10B H10D 109.5 . . C9B C10B H10E 109.5 . . H10D C10B H10E 109.5 . . C9B C10B H10F 109.5 . . H10D C10B H10F 109.5 . . H10E C10B H10F 109.5 . . C9B C11B H8A1 92(2) . . C9B C11B H11D 109.5 . . H8A1 C11B H11D 103.8 . . C9B C11B H11E 109.5 . . H8A1 C11B H11E 130.2 . . H11D C11B H11E 109.5 . . C9B C11B H11F 109.5 . . H8A1 C11B H11F 22.1 . . H11D C11B H11F 109.5 . . H11E C11B H11F 109.5 . . C9B C12B H12D 109.5 . . C9B C12B H12E 109.5 . . H12D C12B H12E 109.5 . . C9B C12B H12F 109.5 . . H12D C12B H12F 109.5 . . H12E C12B H12F 109.5 . . C13A P2 C17A 110.8(5) . . C13A P2 C21 106.6(4) . . C17A P2 C21 106.7(4) . . C13A P2 Pt1A 110.4(3) . . C17A P2 Pt1A 111.3(3) . . C21 P2 Pt1A 110.9(2) . . C14A C13A C15A 108.5(15) . . C14A C13A C16A 105.2(12) . . C15A C13A C16A 105.1(15) . . C14A C13A P2 113.1(8) . . C15A C13A P2 114.4(10) . . C16A C13A P2 109.8(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 . . C19A C17A C20A 107.3(9) . . C19A C17A C18A 105.5(9) . . C20A C17A C18A 106.8(9) . . C19A C17A P2 111.1(7) . . C18A C17A P2 111.1(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 . . C24 C21 C22 105.6(10) . . C24 C21 C23 108.0(9) . . C22 C21 C23 105.0(10) . . C24 C21 P2 110.7(6) . . C22 C21 P2 117.0(7) . . C23 C21 P2 110.0(6) . . 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 109.5 . . C21 C24 H24B 109.5 . . H24A C24 H24B 109.5 . . C21 C24 H24C 109.5 . . H24A C24 H24C 109.5 . . H24B C24 H24C 109.5 . . C25 Pt1A P1A 96.4(3) . . C25 Pt1A P2 97.7(3) . . P1A Pt1A P2 162.16(6) . . C25 Pt1A H1A 164.1(8) . . P1A Pt1A H1A 86.1(3) . . P2 Pt1A H1A 83.3(3) . . C26 C25 Pt1A 179.8(16) . . C26 C25 Ag1 70.9(8) . . Pt1A C25 Ag1 109.1(5) . . C25 C26 Ag1 77.9(8) . . C25 C26 H26 180.0 . . Ag1 C26 H26 102.1 . . C27 Pt1B P1A 96.7(3) . . C27 Pt1B H1B 176(4) . . P1A Pt1B H1B 80(4) . . C28 C27 Pt1B 178.8(11) . . C27 C28 H28 180.0 . . S1B N1A S1B 115.5(6) 2_566 . S1B N1A O3B 48.3(5) 2_566 2_566 S1B N1A O3B 147.3(9) . 2_566 O3A S1 O4A 102.2(9) . . O3A S1 C29A 115.7(10) . . O4A S1 C29A 130.1(10) . . O3B S1B O4B 106.8(11) . . O3B S1B N1A 121.0(8) . . O4B S1B N1A 95.3(8) . . N1A S1B N1A 64.5(6) 2_566 . O3B S1B C29B 119.2(8) . . O4B S1B C29B 111.9(12) . . N1A S1B C29B 99.6(6) 2_566 . N1A S1B C29B 100.1(6) . . F2A C29A F3A 112(3) . . F2A C29A F1A 101(2) . . F3A C29A F1A 105(2) . . F2A C29A S1 116(2) . . F3A C29A S1 115(2) . . F1A C29A S1 106.0(18) . . F2B C29B F3B 110.0(14) . . F2B C29B F1B 108.2(13) . . F3B C29B F1B 107.4(13) . . F2B C29B S1B 110.7(11) . . F3B C29B S1B 110.8(11) . . F1B C29B S1B 109.6(12) . . loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 Ag1 C26 2.258(13) 2_666 Ag1 C26 2.258(13) . Ag1 C25 2.336(12) . Ag1 C25 2.336(12) 2_666 P1A C5A 1.874(11) . P1A C9B 1.883(13) . P1A C1A 1.897(8) . P1A C1B 1.903(15) . P1A C5B 1.940(13) . P1A C9A 1.947(12) . P1A Pt1B 2.3225(15) . P1A Pt1A 2.3225(15) . C1A C2A 1.512(15) . C1A C4A 1.519(13) . C1A C3A 1.527(14) . C2A H2A1 0.9600 . C2A H2A2 0.9600 . C2A H2A3 0.9600 . C3A H3A1 0.9600 . C3A H3A2 0.9600 . C3A H3A3 0.9600 . C4A H4A1 0.9600 . C4A H4A2 0.9600 . C4A H4A3 0.9600 . C1B C3B 1.524(19) . C1B C2B 1.533(19) . C1B C4B 1.53(2) . C2B H2B1 0.9600 . C2B H2B2 0.9600 . C2B H2B3 0.9600 . C4B H4B1 0.9600 . C4B H4B2 0.9600 . C4B H4B3 0.9600 . C3B H3B1 0.9600 . C3B H3B2 0.9600 . C3B H3B3 0.9600 . C5A C6A 1.503(15) . C5A C7A 1.506(16) . C5A C8A 1.507(15) . C6A H6A1 0.9600 . C6A H6A2 0.9600 . C6A H6A3 0.9600 . C7A H7A1 0.9600 . C7A H7A2 0.9600 . C7A H7A3 0.9600 . C8A H8A1 0.9590(10) . C8A H8A2 0.9590(10) . C8A H8A3 0.9590(11) . C9A C10A 1.533(15) . C9A C12A 1.541(16) . C9A C11A 1.561(17) . C10A H10A 0.9590(10) . C10A H10B 0.9590(10) . C10A H10C 0.9590(12) . C11A H11A 0.9600 . C11A H11B 0.9600 . C11A H11C 0.9600 . C12A H12A 0.9600 . C12A H12B 0.9600 . C12A H12C 0.9600 . C5B C6B 1.549(18) . C5B C8B 1.554(19) . C5B C7B 1.563(18) . C6B H6B1 0.9600 . C6B H6B2 0.9600 . C6B H6B3 0.9600 . C7B H7B1 0.9600 . C7B H7B2 0.9600 . C7B H7B3 0.9600 . C8B H8A2 1.54(7) . C8B H8A3 1.33(15) . C8B H8B1 0.9600 . C8B H8B2 0.9600 . C8B H8B3 0.9600 . C9B C10B 1.47(2) . C9B C12B 1.49(2) . C9B C11B 1.49(2) . C10B H10D 0.9600 . C10B H10E 0.9600 . C10B H10F 0.9600 . C11B H8A1 1.56(4) . C11B H11D 0.9600 . C11B H11E 0.9600 . C11B H11F 0.9600 . C12B H12D 0.9600 . C12B H12E 0.9600 . C12B H12F 0.9600 . P2 C13A 1.894(8) . P2 C17A 1.895(8) . P2 C21 1.908(7) . P2 Pt1A 2.3345(15) . C13A C14A 1.470(19) . C13A C15A 1.537(18) . C13A C16A 1.570(17) . 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 . C17A C19A 1.516(13) . C17A C20A 1.517(12) . C17A C18A 1.531(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 . C21 C24 1.479(13) . C21 C22 1.486(12) . C21 C23 1.496(14) . 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 0.9600 . C24 H24B 0.9600 . C24 H24C 0.9600 . Pt1A C25 2.121(12) . Pt1A H1A 1.54(9) . C25 C26 1.238(19) . C26 H26 0.9300 . Pt1B C27 2.106(12) . Pt1B H1B 1.71(8) . C27 C28 1.219(17) . C28 H28 0.9300 . F1A C29A 1.34(3) . F2A C29A 1.28(3) . F3A C29A 1.29(3) . F1B C29B 1.269(13) . F2B C29B 1.230(13) . F3B C29B 1.235(14) . N1A S1B 1.661(13) 2_566 N1A S1B 1.668(12) . N1A O3B 1.69(2) 2_566 N1A N1A 1.78(2) 2_566 S1 O3A 1.329(13) . S1 O4A 1.84(2) . S1 C29A 1.85(3) . S1B O3B 1.369(12) . S1B O4B 1.592(15) . S1B C29B 1.861(19) .