# Copyright The Royal Society of Chemistry, 1999 # CCDC Number: 186/1251 data_4 _publ_contact_author_name 'Prof. Bernhard Lippert' _publ_contact_author_address ; Fachbereich Chemie Universitaet Dortmund Otto-Hahn-Str. 6 D-44221 Dortmund Germany ; _publ_contact_author_email 'lippert@popserver.uni-dortmund.de' _publ_contact_author_fax 'Int. code + (231) 755-3797' _publ_contact_author_phone '231 755-3840' _publ_contact_letter ? _publ_requested_journal 'J. Chem. Soc., Dalton Trans.' _publ_title ; Protonation of and heterometal binding to trans-Pt(NH3)2(mura)2: X-ray crystal structures of a protonated form and of a complex containing three different metal ions, Pt2+, Ag+, and Na+ (mura = 1-methyluracilate). Major difference in packing between heteronuclear pyrimidine nucleobase complexes of cis- and trans-(NH3)2PtII. ; loop_ _publ_author_name _publ_author_address 'Felix Zamora' ; Universidad Autonoma de Madrid Departamento de Quimica Inorganica Cantoblanco E-28049 Madrid Spain ; ; Felix Zamora, Holger Witkowski, Eva Freisinger, Birgit Thormann, Bernhard Lippert ; ; Fachbereich Chemie Universitaet Dortmund Otto-Hahn-Str. 6 D-44221 Dortmund Germany ; 'Alberto Albinati' ; Istituto Chimico Farmaceutico della Universita di Milano I-20131 Milano Italy ; _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_formula_moiety ? _chemical_formula_sum 'C10 H26.50 Ag0.50 Cl N6 Na0.50 O13.25 Pt' _chemical_formula_weight 738.84 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' 'Pt' 'Pt' -1.7033 8.3905 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'Cl' 'Cl' 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'Ag' 'Ag' -0.8971 1.1015 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'Na' 'Na' 0.0362 0.0249 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M C2/c loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y, -z+1/2' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y, z-1/2' '-x+1/2, -y+1/2, -z' 'x+1/2, -y+1/2, z-1/2' _cell_length_a 17.379(3) _cell_length_b 20.590(4) _cell_length_c 14.925(3) _cell_angle_alpha 90.00 _cell_angle_beta 108.52(3) _cell_angle_gamma 90.00 _cell_volume 5064.1(17) _cell_formula_units_Z 8 _cell_measurement_temperature 293(2) _cell_measurement_reflns_used 55374 _cell_measurement_theta_min 3.14 _cell_measurement_theta_max 23.21 _exptl_crystal_description sticks _exptl_crystal_colour colourless _exptl_crystal_size_max 0.63 _exptl_crystal_size_mid 0.10 _exptl_crystal_size_min 0.06 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.938 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 2868 _exptl_absorpt_coefficient_mu 6.097 _exptl_absorpt_correction_type SCALEPACK _exptl_absorpt_correction_T_min 0.1150 _exptl_absorpt_correction_T_max 0.7000 _exptl_special_details ; ? ; _diffrn_ambient_temperature 293(2) _diffrn_radiation_wavelength 0.71069 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device 'Enraf-Nonius-KappaCCD' _diffrn_measurement_method 'profile fitted' _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 55374 _diffrn_reflns_av_R_equivalents 0.085 _diffrn_reflns_av_sigmaI/netI 0.1267 _diffrn_reflns_limit_h_min -13 _diffrn_reflns_limit_h_max 19 _diffrn_reflns_limit_k_min -22 _diffrn_reflns_limit_k_max 14 _diffrn_reflns_limit_l_min -16 _diffrn_reflns_limit_l_max 15 _diffrn_reflns_theta_min 3.14 _diffrn_reflns_theta_max 23.21 _reflns_number_total 3416 _reflns_number_gt 1760 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'KappaCCD (Nonius BV, Netherlands)' _computing_cell_refinement 'DENZO, SCALEPACK (Otwinowski, Minor, 1997)' _computing_data_reduction 'DENZO, SCALEPACK (Otwinowski, Minor, 1997)' _computing_structure_solution 'SHELXS-86 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-93 (Sheldrick, 1993)' _computing_molecular_graphics 'Siemens SHELXTL-PLUS(VMS)' _computing_publication_material 'SHELXL-97' _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme 'calc w=1/[\s^2^(Fo^2^)+(0.0442P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary patterson _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment 'refU, except H10A to H10F and H1A to H1C noref' _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 3416 _refine_ls_number_parameters 246 _refine_ls_number_restraints 6 _refine_ls_R_factor_all 0.1112 _refine_ls_R_factor_obs 0.0440 _refine_ls_wR_factor_all 0.1404 _refine_ls_wR_factor_obs 0.0922 _refine_ls_goodness_of_fit_all 0.868 _refine_ls_goodness_of_fit_obs 1.092 _refine_ls_restrained_S_all 1.164 _refine_ls_restrained_S_obs 1.094 _refine_ls_shift/esd_max -0.002 _refine_ls_shift/esd_mean 0.000 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_thermal_displace_type _atom_site_occupancy _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_group Pt1 Pt 0.65604(3) 0.26501(2) 0.86886(4) 0.0651(2) Uani 1 d . . Ag1 Ag 0.5000 0.22548(8) 0.7500 0.0797(5) Uani 1 d S . N10 N 0.6510(5) 0.1962(5) 0.9656(6) 0.067(3) Uani 1 d . . H10A H 0.6610(44) 0.2147(8) 1.0220(12) 0.101 Uiso 1 calc R . H10B H 0.6880(30) 0.1657(19) 0.9686(37) 0.101 Uiso 1 calc R . H10C H 0.6019(15) 0.1783(26) 0.9482(28) 0.101 Uiso 1 calc R . N10' N 0.6607(6) 0.3328(5) 0.7714(7) 0.080(3) Uani 1 d . . H10D H 0.6232(33) 0.3631(21) 0.7674(41) 0.120 Uiso 1 calc R . H10E H 0.6514(48) 0.3138(8) 0.7153(14) 0.120 Uiso 1 calc R . H10F H 0.7096(17) 0.3512(28) 0.7888(30) 0.120 Uiso 1 calc R . N1 N 0.6117(9) 0.4252(6) 1.0250(8) 0.088(4) Uani 1 d . . C1 C 0.6555(11) 0.4835(9) 1.0637(13) 0.156(8) Uani 1 d . . H1A H 0.7124(14) 0.4740(18) 1.0886(94) 0.234 Uiso 1 calc R . H1B H 0.6367(62) 0.4997(39) 1.1134(69) 0.234 Uiso 1 calc R . H1C H 0.6465(72) 0.5157(26) 1.0149(25) 0.234 Uiso 1 calc R . C2 C 0.6470(9) 0.3840(7) 0.9784(10) 0.079(4) Uiso 1 d . . O2 O 0.7158(6) 0.3945(4) 0.9716(7) 0.093(3) Uani 1 d . . N3 N 0.6018(5) 0.3302(4) 0.9334(7) 0.062(3) Uiso 1 d . . C4 C 0.5251(8) 0.3198(7) 0.9349(10) 0.078(4) Uiso 1 d . . O4 O 0.4858(5) 0.2741(5) 0.8909(6) 0.090(3) Uani 1 d . . C5 C 0.4933(10) 0.3634(7) 0.9902(11) 0.090(5) Uiso 1 d . . H5 H 0.4423(10) 0.3570(7) 0.9966(11) 0.085(16) Uiso 1 calc R . C6 C 0.5377(11) 0.4107(9) 1.0298(10) 0.103(6) Uani 1 d . . H6 H 0.5170(11) 0.4382(9) 1.0659(10) 0.085(16) Uiso 1 calc R . N1' N 0.8160(7) 0.1656(7) 0.7531(8) 0.086(3) Uani 1 d . . C1' C 0.8973(9) 0.1816(8) 0.7432(11) 0.115(6) Uani 1 d . . H1'1 H 0.9347(14) 0.1925(31) 0.8040(13) 0.085(16) Uiso 1 calc R . H1'2 H 0.8918(11) 0.2179(23) 0.7011(38) 0.085(16) Uiso 1 calc R . H1'3 H 0.9173(20) 0.1447(14) 0.7181(45) 0.085(16) Uiso 1 calc R . C2' C 0.7840(8) 0.2108(7) 0.8020(10) 0.067(4) Uiso 1 d . . O2' O 0.8224(5) 0.2583(5) 0.8394(6) 0.084(3) Uani 1 d . . N3' N 0.7076(5) 0.2004(5) 0.8058(6) 0.063(3) Uiso 1 d . . C4' C 0.6659(10) 0.1436(8) 0.7658(10) 0.086(4) Uiso 1 d . . O4' O 0.5952(6) 0.1341(4) 0.7684(7) 0.102(3) Uani 1 d . . C5' C 0.7038(10) 0.0983(8) 0.7233(12) 0.114(6) Uani 1 d . . H5' H 0.6775(10) 0.0597(8) 0.6993(12) 0.085(16) Uiso 1 calc R . C6' C 0.7763(11) 0.1104(9) 0.7172(11) 0.103(5) Uani 1 d . . H6' H 0.8006(11) 0.0805(9) 0.6878(11) 0.085(16) Uiso 1 calc R . Cl3 Cl 0.7607(5) 0.3422(4) 0.5851(7) 0.099(2) Uiso 0.50 d PD . O31 O 0.8367(16) 0.3280(14) 0.6113(21) 0.192(12) Uiso 0.50 d PD . O32 O 0.7655(12) 0.3914(10) 0.6461(15) 0.121(7) Uiso 0.50 d PD . O33 O 0.7213(13) 0.2907(11) 0.6035(16) 0.136(8) Uiso 0.50 d PD . O34 O 0.7318(15) 0.3634(13) 0.5045(19) 0.170(10) Uiso 0.50 d PD . Cl2 Cl 0.5000 0.4804(3) 0.7500 0.094(2) Uani 1 d S . O21A O 0.4446(15) 0.4588(13) 0.7970(19) 0.189(10) Uiso 0.62 d P 1 O22A O 0.5316(16) 0.5307(13) 0.8103(19) 0.193(11) Uiso 0.62 d P 1 O21 O 0.4879(18) 0.4174(13) 0.7792(19) 0.107(7) Uiso 0.38 d P 2 O22 O 0.5696(18) 0.5011(16) 0.8235(22) 0.107(7) Uiso 0.38 d P 2 Na1 Na 0.5000 0.0522(6) 0.7500 0.163(4) Uiso 1 d S . O1W O 0.0734(9) 0.3178(8) 0.0159(11) 0.209(7) Uani 1 d . . O2W O 0.0197(24) 0.3095(23) 0.6521(23) 0.167(7) Uiso 0.45(3) d P . O2WA O 0.0557(20) 0.3464(18) 0.6539(19) 0.167(7) Uiso 0.55(3) d P . O3W O 0.0000 0.3881(20) 0.7500 0.190(16) Uiso 0.50 d SP . O4W O 0.0130(12) 0.4177(11) 0.4238(15) 0.291(10) Uiso 1 d . . O5W O 0.1775(15) 0.4913(14) 0.5217(20) 0.207(10) Uiso 0.66(2) d P . O5WA O 0.1585(28) 0.4539(26) 0.5832(40) 0.207(10) Uiso 0.34(2) d P . O6W O 0.5812(30) -0.0194(28) 0.8780(42) 0.349(29) Uiso 0.50 d P . O6WA O -0.1029(22) 0.5319(17) 0.1930(29) 0.225(15) Uiso 0.50 d P . 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 0.0531(3) 0.0698(4) 0.0687(3) -0.0020(3) 0.0142(2) 0.0042(3) Ag1 0.0560(8) 0.0947(12) 0.0790(10) 0.000 0.0083(7) 0.000 N10 0.065(6) 0.064(7) 0.065(7) 0.002(6) 0.009(5) 0.004(5) N10' 0.090(8) 0.080(8) 0.070(7) -0.004(6) 0.026(6) -0.003(6) N1 0.107(10) 0.081(10) 0.068(8) -0.016(7) 0.016(8) 0.027(8) C1 0.174(19) 0.123(17) 0.129(16) -0.033(14) -0.011(14) -0.002(14) O2 0.080(6) 0.073(7) 0.118(8) -0.009(6) 0.017(6) 0.002(5) O4 0.069(5) 0.108(8) 0.103(7) -0.018(6) 0.040(5) -0.002(5) C6 0.098(13) 0.144(17) 0.073(11) 0.024(11) 0.035(10) 0.058(12) N1' 0.080(9) 0.105(11) 0.076(8) 0.008(8) 0.029(7) 0.027(8) C1' 0.092(12) 0.138(15) 0.129(15) 0.019(11) 0.055(10) 0.043(10) O2' 0.066(5) 0.103(7) 0.088(6) -0.007(6) 0.030(5) -0.008(5) O4' 0.075(6) 0.082(7) 0.137(9) -0.021(6) 0.019(6) -0.011(5) C5' 0.085(11) 0.110(14) 0.155(17) -0.058(12) 0.048(11) -0.014(10) C6' 0.116(15) 0.091(14) 0.100(13) -0.030(11) 0.031(11) 0.016(11) Cl2 0.121(5) 0.068(4) 0.091(4) 0.000 0.031(4) 0.000 O1W 0.215(14) 0.250(17) 0.179(13) 0.005(13) 0.090(12) -0.083(13) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Pt1 N3' 1.998(10) . ? Pt1 N10' 2.037(9) . ? Pt1 N10 2.044(9) . ? Pt1 N3 2.049(9) . ? Pt1 Ag1 2.8474(11) . ? Pt1 Pt1 4.272(2) 7_657 ? Ag1 O4 2.411(9) . ? Ag1 O4 2.411(9) 2_656 ? Ag1 O4' 2.462(9) 2_656 ? Ag1 O4' 2.462(9) . ? Ag1 Pt1 2.8474(11) 2_656 ? Ag1 Na1 3.568(12) . ? N10 H10A 0.89 . ? N10 H10B 0.89 . ? N10 H10C 0.89 . ? N10' H10D 0.89 . ? N10' H10E 0.89 . ? N10' H10F 0.89 . ? N1 C6 1.34(2) . ? N1 C2 1.36(2) . ? N1 C1 1.44(2) . ? C1 H1A 0.96 . ? C1 H1B 0.96 . ? C1 H1C 0.96 . ? C2 O2 1.251(15) . ? C2 N3 1.40(2) . ? N3 C4 1.357(14) . ? C4 O4 1.224(14) . ? C4 C5 1.44(2) . ? C5 C6 1.27(2) . ? C5 H5 0.93 . ? C6 H6 0.93 . ? N1' C6' 1.35(2) . ? N1' C2' 1.40(2) . ? N1' C1' 1.50(2) . ? C1' H1'1 0.96 . ? C1' H1'2 0.96 . ? C1' H1'3 0.96 . ? C2' O2' 1.214(14) . ? C2' N3' 1.364(14) . ? N3' C4' 1.40(2) . ? C4' O4' 1.26(2) . ? C4' C5' 1.40(2) . ? O4' Na1 2.318(13) . ? C5' C6' 1.32(2) . ? C5' H5' 0.93 . ? C6' H6' 0.93 . ? Cl3 O34 1.23(2) . ? Cl3 O31 1.29(2) . ? Cl3 O33 1.34(2) . ? Cl3 O32 1.35(2) . ? Cl2 O22A 1.37(3) . ? Cl2 O22A 1.37(3) 2_656 ? Cl2 O21 1.41(3) . ? Cl2 O21 1.41(3) 2_656 ? Cl2 O22 1.42(3) . ? Cl2 O22 1.42(3) 2_656 ? Cl2 O21A 1.43(3) 2_656 ? Cl2 O21A 1.43(3) . ? O22A O22A 1.79(5) 2_656 ? O21 O21 1.08(5) 2_656 ? Na1 O4' 2.318(13) 2_656 ? Na1 O6WA 2.44(4) 8_556 ? Na1 O6WA 2.44(4) 7_556 ? Na1 O6W 2.47(6) 2_656 ? Na1 O6W 2.47(5) . ? Na1 O4W 2.61(2) 8_556 ? Na1 O4W 2.61(2) 7_556 ? O2W O2WA 0.98(4) . ? O4W Na1 2.61(2) 7_556 ? O5W O5WA 1.32(5) . ? O6W O6WA 1.26(6) 7_556 ? O6WA O6W 1.26(6) 7_556 ? O6WA Na1 2.44(4) 7_556 ? 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 _geom_angle_publ_flag N3' Pt1 N10' 89.7(4) . . ? N3' Pt1 N10 89.8(4) . . ? N10' Pt1 N10 179.4(4) . . ? N3' Pt1 N3 179.1(4) . . ? N10' Pt1 N3 90.9(4) . . ? N10 Pt1 N3 89.6(4) . . ? N3' Pt1 Ag1 89.8(3) . . ? N10' Pt1 Ag1 89.8(3) . . ? N10 Pt1 Ag1 89.8(2) . . ? N3 Pt1 Ag1 89.5(3) . . ? N3' Pt1 Pt1 90.5(3) . 7_657 ? N10' Pt1 Pt1 124.2(3) . 7_657 ? N10 Pt1 Pt1 56.2(2) . 7_657 ? N3 Pt1 Pt1 89.8(2) . 7_657 ? Ag1 Pt1 Pt1 146.01(4) . 7_657 ? O4 Ag1 O4 130.9(5) . 2_656 ? O4 Ag1 O4' 99.4(3) . 2_656 ? O4 Ag1 O4' 118.1(3) 2_656 2_656 ? O4 Ag1 O4' 118.1(3) . . ? O4 Ag1 O4' 99.4(3) 2_656 . ? O4' Ag1 O4' 80.4(4) 2_656 . ? O4 Ag1 Pt1 71.3(2) . . ? O4 Ag1 Pt1 94.8(2) 2_656 . ? O4' Ag1 Pt1 139.6(2) 2_656 . ? O4' Ag1 Pt1 71.1(2) . . ? O4 Ag1 Pt1 94.8(2) . 2_656 ? O4 Ag1 Pt1 71.3(2) 2_656 2_656 ? O4' Ag1 Pt1 71.1(2) 2_656 2_656 ? O4' Ag1 Pt1 139.6(2) . 2_656 ? Pt1 Ag1 Pt1 146.78(7) . 2_656 ? O4 Ag1 Na1 114.5(2) . . ? O4 Ag1 Na1 114.5(2) 2_656 . ? O4' Ag1 Na1 40.2(2) 2_656 . ? O4' Ag1 Na1 40.2(2) . . ? Pt1 Ag1 Na1 106.61(3) . . ? Pt1 Ag1 Na1 106.61(3) 2_656 . ? Pt1 N10 H10A 109.5(3) . . ? Pt1 N10 H10B 109.5(3) . . ? H10A N10 H10B 109.5 . . ? Pt1 N10 H10C 109.5(2) . . ? H10A N10 H10C 109.5 . . ? H10B N10 H10C 109.5 . . ? Pt1 N10' H10D 109.5(3) . . ? Pt1 N10' H10E 109.5(3) . . ? H10D N10' H10E 109.5 . . ? Pt1 N10' H10F 109.5(3) . . ? H10D N10' H10F 109.5 . . ? H10E N10' H10F 109.47(6) . . ? C6 N1 C2 118.9(14) . . ? C6 N1 C1 123.7(15) . . ? C2 N1 C1 117.3(15) . . ? N1 C1 H1A 109.5(9) . . ? N1 C1 H1B 109.5(10) . . ? H1A C1 H1B 109.47(6) . . ? N1 C1 H1C 109.5(9) . . ? H1A C1 H1C 109.47(7) . . ? H1B C1 H1C 109.5 . . ? O2 C2 N1 122.1(14) . . ? O2 C2 N3 120.2(15) . . ? N1 C2 N3 117.6(14) . . ? C4 N3 C2 121.4(12) . . ? C4 N3 Pt1 120.4(9) . . ? C2 N3 Pt1 118.2(9) . . ? O4 C4 N3 119.7(13) . . ? O4 C4 C5 122.4(14) . . ? N3 C4 C5 117.9(14) . . ? C4 O4 Ag1 126.4(9) . . ? C6 C5 C4 117.2(16) . . ? C6 C5 H5 121.4(11) . . ? C4 C5 H5 121.4(9) . . ? C5 C6 N1 126.7(17) . . ? C5 C6 H6 116.7(11) . . ? N1 C6 H6 116.7(9) . . ? C6' N1' C2' 122.0(13) . . ? C6' N1' C1' 121.5(14) . . ? C2' N1' C1' 116.5(13) . . ? N1' C1' H1'1 109.5(8) . . ? N1' C1' H1'2 109.5(7) . . ? H1'1 C1' H1'2 109.47(5) . . ? N1' C1' H1'3 109.5(8) . . ? H1'1 C1' H1'3 109.5 . . ? H1'2 C1' H1'3 109.5 . . ? O2' C2' N3' 120.5(14) . . ? O2' C2' N1' 121.5(13) . . ? N3' C2' N1' 118.0(13) . . ? C2' N3' C4' 119.4(12) . . ? C2' N3' Pt1 120.2(9) . . ? C4' N3' Pt1 120.4(10) . . ? O4' C4' C5' 120.9(15) . . ? O4' C4' N3' 119.6(15) . . ? C5' C4' N3' 119.5(15) . . ? C4' O4' Na1 141.1(10) . . ? C4' O4' Ag1 120.4(9) . . ? Na1 O4' Ag1 96.5(4) . . ? C6' C5' C4' 120.2(16) . . ? C6' C5' H5' 119.9(10) . . ? C4' C5' H5' 119.9(10) . . ? C5' C6' N1' 120.7(15) . . ? C5' C6' H6' 119.7(10) . . ? N1' C6' H6' 119.7(9) . . ? O34 Cl3 O31 116.0(20) . . ? O34 Cl3 O33 114.0(17) . . ? O31 Cl3 O33 107.5(18) . . ? O34 Cl3 O32 108.3(17) . . ? O31 Cl3 O32 97.3(17) . . ? O33 Cl3 O32 112.5(16) . . ? O22A Cl2 O22A 81.5(21) . 2_656 ? O21 Cl2 O21 45.3(20) . 2_656 ? O21 Cl2 O22 102.3(17) . . ? O21 Cl2 O22 110.1(18) 2_656 . ? O21 Cl2 O22 110.1(19) . 2_656 ? O21 Cl2 O22 102.3(17) 2_656 2_656 ? O22 Cl2 O22 144.9(27) . 2_656 ? O22A Cl2 O21A 111.5(15) . 2_656 ? O22A Cl2 O21A 96.0(15) 2_656 2_656 ? O22A Cl2 O21A 96.0(15) . . ? O22A Cl2 O21A 111.5(15) 2_656 . ? O21A Cl2 O21A 143.8(22) 2_656 . ? Cl2 O22A O22A 49.2(11) . 2_656 ? O21 O21 Cl2 67.4(10) 2_656 . ? O4' Na1 O4' 86.6(6) . 2_656 ? O4' Na1 O6WA 167.0(10) . 8_556 ? O4' Na1 O6WA 93.4(9) 2_656 8_556 ? O4' Na1 O6WA 93.4(9) . 7_556 ? O4' Na1 O6WA 167.0(10) 2_656 7_556 ? O6WA Na1 O6WA 89.6(17) 8_556 7_556 ? O4' Na1 O6W 137.5(15) . 2_656 ? O4' Na1 O6W 97.6(13) 2_656 2_656 ? O6WA Na1 O6W 29.7(13) 8_556 2_656 ? O6WA Na1 O6W 91.2(13) 7_556 2_656 ? O4' Na1 O6W 97.6(13) . . ? O4' Na1 O6W 137.5(15) 2_656 . ? O6WA Na1 O6W 91.2(13) 8_556 . ? O6WA Na1 O6W 29.7(13) 7_556 . ? O6W Na1 O6W 106.7(27) 2_656 . ? O4' Na1 O4W 82.9(6) . 8_556 ? O4' Na1 O4W 77.1(6) 2_656 8_556 ? O6WA Na1 O4W 109.7(12) 8_556 8_556 ? O6WA Na1 O4W 90.0(11) 7_556 8_556 ? O6W Na1 O4W 139.4(15) 2_656 8_556 ? O6W Na1 O4W 61.6(15) . 8_556 ? O4' Na1 O4W 77.1(6) . 7_556 ? O4' Na1 O4W 82.9(6) 2_656 7_556 ? O6WA Na1 O4W 90.0(11) 8_556 7_556 ? O6WA Na1 O4W 109.7(12) 7_556 7_556 ? O6W Na1 O4W 61.6(15) 2_656 7_556 ? O6W Na1 O4W 139.4(15) . 7_556 ? O4W Na1 O4W 152.5(11) 8_556 7_556 ? O4' Na1 Ag1 43.3(3) . . ? O4' Na1 Ag1 43.3(3) 2_656 . ? O6WA Na1 Ag1 135.2(9) 8_556 . ? O6WA Na1 Ag1 135.2(9) 7_556 . ? O6W Na1 Ag1 126.6(13) 2_656 . ? O6W Na1 Ag1 126.6(13) . . ? O4W Na1 Ag1 76.2(6) 8_556 . ? O4W Na1 Ag1 76.2(6) 7_556 . ? O6WA O6W Na1 73.8(34) 7_556 . ? O6W O6WA Na1 76.5(35) 7_556 7_556 ? loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag N3' Pt1 Ag1 O4 157.0(4) . . . . ? N10' Pt1 Ag1 O4 -113.4(4) . . . . ? N10 Pt1 Ag1 O4 67.1(4) . . . . ? N3 Pt1 Ag1 O4 -22.5(4) . . . . ? Pt1 Pt1 Ag1 O4 66.3(3) 7_657 . . . ? N3' Pt1 Ag1 O4 -71.3(4) . . . 2_656 ? N10' Pt1 Ag1 O4 18.4(4) . . . 2_656 ? N10 Pt1 Ag1 O4 -161.2(4) . . . 2_656 ? N3 Pt1 Ag1 O4 109.2(4) . . . 2_656 ? Pt1 Pt1 Ag1 O4 -162.0(2) 7_657 . . 2_656 ? N3' Pt1 Ag1 O4' 74.6(5) . . . 2_656 ? N10' Pt1 Ag1 O4' 164.2(5) . . . 2_656 ? N10 Pt1 Ag1 O4' -15.3(5) . . . 2_656 ? N3 Pt1 Ag1 O4' -104.9(5) . . . 2_656 ? Pt1 Pt1 Ag1 O4' -16.1(4) 7_657 . . 2_656 ? N3' Pt1 Ag1 O4' 27.0(4) . . . . ? N10' Pt1 Ag1 O4' 116.6(4) . . . . ? N10 Pt1 Ag1 O4' -62.9(4) . . . . ? N3 Pt1 Ag1 O4' -152.5(4) . . . . ? Pt1 Pt1 Ag1 O4' -63.7(3) 7_657 . . . ? N3' Pt1 Ag1 Pt1 -133.9(3) . . . 2_656 ? N10' Pt1 Ag1 Pt1 -44.3(3) . . . 2_656 ? N10 Pt1 Ag1 Pt1 136.2(3) . . . 2_656 ? N3 Pt1 Ag1 Pt1 46.6(3) . . . 2_656 ? Pt1 Pt1 Ag1 Pt1 135.44(5) 7_657 . . 2_656 ? N3' Pt1 Ag1 Na1 46.1(3) . . . . ? N10' Pt1 Ag1 Na1 135.7(3) . . . . ? N10 Pt1 Ag1 Na1 -43.8(3) . . . . ? N3 Pt1 Ag1 Na1 -133.4(3) . . . . ? Pt1 Pt1 Ag1 Na1 -44.56(5) 7_657 . . . ? C6 N1 C2 O2 -179.7(13) . . . . ? C1 N1 C2 O2 2.4(20) . . . . ? C6 N1 C2 N3 3.4(18) . . . . ? C1 N1 C2 N3 -174.4(12) . . . . ? O2 C2 N3 C4 -176.1(12) . . . . ? N1 C2 N3 C4 0.9(18) . . . . ? O2 C2 N3 Pt1 6.3(16) . . . . ? N1 C2 N3 Pt1 -176.8(9) . . . . ? N3' Pt1 N3 C4 -12.6(231) . . . . ? N10' Pt1 N3 C4 115.7(10) . . . . ? N10 Pt1 N3 C4 -63.9(9) . . . . ? Ag1 Pt1 N3 C4 25.9(9) . . . . ? Pt1 Pt1 N3 C4 -120.1(9) 7_657 . . . ? N3' Pt1 N3 C2 165.1(223) . . . . ? N10' Pt1 N3 C2 -66.6(9) . . . . ? N10 Pt1 N3 C2 113.8(9) . . . . ? Ag1 Pt1 N3 C2 -156.4(9) . . . . ? Pt1 Pt1 N3 C2 57.6(9) 7_657 . . . ? C2 N3 C4 O4 176.4(12) . . . . ? Pt1 N3 C4 O4 -6.0(17) . . . . ? C2 N3 C4 C5 -4.4(18) . . . . ? Pt1 N3 C4 C5 173.2(9) . . . . ? N3 C4 O4 Ag1 -28.2(17) . . . . ? C5 C4 O4 Ag1 152.6(10) . . . . ? O4 Ag1 O4 C4 -44.5(10) 2_656 . . . ? O4' Ag1 O4 C4 174.7(10) 2_656 . . . ? O4' Ag1 O4 C4 90.6(11) . . . . ? Pt1 Ag1 O4 C4 35.3(10) . . . . ? Pt1 Ag1 O4 C4 -113.8(10) 2_656 . . . ? Na1 Ag1 O4 C4 135.5(10) . . . . ? O4 C4 C5 C6 -177.1(14) . . . . ? N3 C4 C5 C6 3.7(20) . . . . ? C4 C5 C6 N1 0.7(23) . . . . ? C2 N1 C6 C5 -4.4(22) . . . . ? C1 N1 C6 C5 173.3(15) . . . . ? C6' N1' C2' O2' 175.1(13) . . . . ? C1' N1' C2' O2' -4.6(17) . . . . ? C6' N1' C2' N3' -5.4(18) . . . . ? C1' N1' C2' N3' 174.9(11) . . . . ? O2' C2' N3' C4' -177.0(12) . . . . ? N1' C2' N3' C4' 3.4(17) . . . . ? O2' C2' N3' Pt1 2.5(16) . . . . ? N1' C2' N3' Pt1 -177.1(8) . . . . ? N10' Pt1 N3' C2' 62.7(9) . . . . ? N10 Pt1 N3' C2' -117.6(9) . . . . ? N3 Pt1 N3' C2' -168.9(223) . . . . ? Ag1 Pt1 N3' C2' 152.6(9) . . . . ? Pt1 Pt1 N3' C2' -61.4(9) 7_657 . . . ? N10' Pt1 N3' C4' -117.8(9) . . . . ? N10 Pt1 N3' C4' 61.8(9) . . . . ? N3 Pt1 N3' C4' 10.5(231) . . . . ? Ag1 Pt1 N3' C4' -28.0(9) . . . . ? Pt1 Pt1 N3' C4' 118.1(9) 7_657 . . . ? C2' N3' C4' O4' -179.3(12) . . . . ? Pt1 N3' C4' O4' 1.3(18) . . . . ? C2' N3' C4' C5' 0.5(19) . . . . ? Pt1 N3' C4' C5' -178.9(11) . . . . ? C5' C4' O4' Na1 16.5(26) . . . . ? N3' C4' O4' Na1 -163.7(9) . . . . ? C5' C4' O4' Ag1 -143.1(12) . . . . ? N3' C4' O4' Ag1 36.7(17) . . . . ? O4 Ag1 O4' C4' -97.1(11) . . . . ? O4 Ag1 O4' C4' 50.1(11) 2_656 . . . ? O4' Ag1 O4' C4' 167.3(13) 2_656 . . . ? Pt1 Ag1 O4' C4' -41.8(10) . . . . ? Pt1 Ag1 O4' C4' 122.2(10) 2_656 . . . ? Na1 Ag1 O4' C4' 167.3(13) . . . . ? O4 Ag1 O4' Na1 95.6(4) . . . . ? O4 Ag1 O4' Na1 -117.2(4) 2_656 . . . ? O4' Ag1 O4' Na1 0.0 2_656 . . . ? Pt1 Ag1 O4' Na1 150.9(4) . . . . ? Pt1 Ag1 O4' Na1 -45.1(6) 2_656 . . . ? Na1 Ag1 O4' Na1 0.0 . . . . ? O4' C4' C5' C6' 176.8(16) . . . . ? N3' C4' C5' C6' -3.0(25) . . . . ? C4' C5' C6' N1' 1.3(27) . . . . ? C2' N1' C6' C5' 3.0(23) . . . . ? C1' N1' C6' C5' -177.3(15) . . . . ? O22A Cl2 O22A O22A 0.000(8) 2_656 . . 2_656 ? O21 Cl2 O22A O22A -156.9(16) . . . 2_656 ? O21 Cl2 O22A O22A 143.9(21) 2_656 . . 2_656 ? O22 Cl2 O22A O22A 142.3(41) . . . 2_656 ? O22 Cl2 O22A O22A -22.9(24) 2_656 . . 2_656 ? O21A Cl2 O22A O22A 93.2(18) 2_656 . . 2_656 ? O21A Cl2 O22A O22A -110.9(16) . . . 2_656 ? O22A Cl2 O21 O21 -138.3(27) . . . 2_656 ? O22A Cl2 O21 O21 86.5(41) 2_656 . . 2_656 ? O21 Cl2 O21 O21 0.000(9) 2_656 . . 2_656 ? O22 Cl2 O21 O21 -106.2(32) . . . 2_656 ? O22 Cl2 O21 O21 87.5(33) 2_656 . . 2_656 ? O21A Cl2 O21 O21 -19.5(33) 2_656 . . 2_656 ? O21A Cl2 O21 O21 154.6(43) . . . 2_656 ? C4' O4' Na1 O4' -162.5(18) . . . 2_656 ? Ag1 O4' Na1 O4' 0.0 . . . 2_656 ? C4' O4' Na1 O6WA -72.3(47) . . . 8_556 ? Ag1 O4' Na1 O6WA 90.2(44) . . . 8_556 ? C4' O4' Na1 O6WA 30.5(19) . . . 7_556 ? Ag1 O4' Na1 O6WA -167.0(11) . . . 7_556 ? C4' O4' Na1 O6W -65.0(26) . . . 2_656 ? Ag1 O4' Na1 O6W 97.5(19) . . . 2_656 ? C4' O4' Na1 O6W 60.1(22) . . . . ? Ag1 O4' Na1 O6W -137.5(15) . . . . ? C4' O4' Na1 O4W 120.1(16) . . . 8_556 ? Ag1 O4' Na1 O4W -77.4(6) . . . 8_556 ? C4' O4' Na1 O4W -79.0(16) . . . 7_556 ? Ag1 O4' Na1 O4W 83.5(6) . . . 7_556 ? C4' O4' Na1 Ag1 -162.5(18) . . . . ? Ag1 O4' Na1 Ag1 0.0 . . . . ? O4 Ag1 Na1 O4' -105.2(4) . . . . ? O4 Ag1 Na1 O4' 74.8(4) 2_656 . . . ? O4' Ag1 Na1 O4' 180.0 2_656 . . . ? O4' Ag1 Na1 O4' 0.0 . . . . ? Pt1 Ag1 Na1 O4' -28.7(4) . . . . ? Pt1 Ag1 Na1 O4' 151.3(4) 2_656 . . . ? O4 Ag1 Na1 O4' 74.8(4) . . . 2_656 ? O4 Ag1 Na1 O4' -105.2(4) 2_656 . . 2_656 ? O4' Ag1 Na1 O4' 0.0 2_656 . . 2_656 ? O4' Ag1 Na1 O4' 180.0 . . . 2_656 ? Pt1 Ag1 Na1 O4' 151.3(4) . . . 2_656 ? Pt1 Ag1 Na1 O4' -28.7(4) 2_656 . . 2_656 ? O4 Ag1 Na1 O6WA 93.4(15) . . . 8_556 ? O4 Ag1 Na1 O6WA -86.6(15) 2_656 . . 8_556 ? O4' Ag1 Na1 O6WA 18.6(15) 2_656 . . 8_556 ? O4' Ag1 Na1 O6WA -161.4(15) . . . 8_556 ? Pt1 Ag1 Na1 O6WA 169.9(14) . . . 8_556 ? Pt1 Ag1 Na1 O6WA -10.1(14) 2_656 . . 8_556 ? O4 Ag1 Na1 O6WA -86.6(15) . . . 7_556 ? O4 Ag1 Na1 O6WA 93.4(15) 2_656 . . 7_556 ? O4' Ag1 Na1 O6WA -161.4(15) 2_656 . . 7_556 ? O4' Ag1 Na1 O6WA 18.6(15) . . . 7_556 ? Pt1 Ag1 Na1 O6WA -10.1(14) . . . 7_556 ? Pt1 Ag1 Na1 O6WA 169.9(14) 2_656 . . 7_556 ? O4 Ag1 Na1 O6W 131.4(17) . . . 2_656 ? O4 Ag1 Na1 O6W -48.6(17) 2_656 . . 2_656 ? O4' Ag1 Na1 O6W 56.6(18) 2_656 . . 2_656 ? O4' Ag1 Na1 O6W -123.4(18) . . . 2_656 ? Pt1 Ag1 Na1 O6W -152.0(17) . . . 2_656 ? Pt1 Ag1 Na1 O6W 28.0(17) 2_656 . . 2_656 ? O4 Ag1 Na1 O6W -48.6(17) . . . . ? O4 Ag1 Na1 O6W 131.4(17) 2_656 . . . ? O4' Ag1 Na1 O6W -123.4(18) 2_656 . . . ? O4' Ag1 Na1 O6W 56.6(18) . . . . ? Pt1 Ag1 Na1 O6W 28.0(17) . . . . ? Pt1 Ag1 Na1 O6W -152.0(17) 2_656 . . . ? O4 Ag1 Na1 O4W -10.9(5) . . . 8_556 ? O4 Ag1 Na1 O4W 169.1(5) 2_656 . . 8_556 ? O4' Ag1 Na1 O4W -85.7(6) 2_656 . . 8_556 ? O4' Ag1 Na1 O4W 94.3(6) . . . 8_556 ? Pt1 Ag1 Na1 O4W 65.6(5) . . . 8_556 ? Pt1 Ag1 Na1 O4W -114.4(5) 2_656 . . 8_556 ? O4 Ag1 Na1 O4W 169.1(5) . . . 7_556 ? O4 Ag1 Na1 O4W -10.9(5) 2_656 . . 7_556 ? O4' Ag1 Na1 O4W 94.3(6) 2_656 . . 7_556 ? O4' Ag1 Na1 O4W -85.7(6) . . . 7_556 ? Pt1 Ag1 Na1 O4W -114.4(5) . . . 7_556 ? Pt1 Ag1 Na1 O4W 65.6(5) 2_656 . . 7_556 ? O4' Na1 O6W O6WA -83.5(33) . . . 7_556 ? O4' Na1 O6W O6WA -176.7(23) 2_656 . . 7_556 ? O6WA Na1 O6W O6WA 87.0(38) 8_556 . . 7_556 ? O6WA Na1 O6W O6WA 0.00(2) 7_556 . . 7_556 ? O6W Na1 O6W O6WA 61.2(31) 2_656 . . 7_556 ? O4W Na1 O6W O6WA -161.2(40) 8_556 . . 7_556 ? O4W Na1 O6W O6WA -4.5(48) 7_556 . . 7_556 ? Ag1 Na1 O6W O6WA -118.8(31) . . . 7_556 ? _refine_diff_density_max 0.932 _refine_diff_density_min -0.678 _refine_diff_density_rms 0.120