# Electronic Supplementary Material (ESI) for Dalton Transactions # This journal is © The Royal Society of Chemistry 2013 ####################################################################### # # Cambridge Crystallographic Data Centre # CCDC # ####################################################################### # # This CIF contains data from an original supplementary publication # deposited with the CCDC, and may include chemical, crystal, # experimental, refinement, atomic coordinates, # anisotropic displacement parameters and molecular geometry data, # as required by the journal to which it was submitted. # # This CIF is provided on the understanding that it is used for bona # fide research purposes only. It may contain copyright material # of the CCDC or of third parties, and may not be copied or further # disseminated in any form, whether machine-readable or not, # except for the purpose of generating routine backup copies # on your local computer system. # # For further information on the CCDC, data deposition and # data retrieval see: # www.ccdc.cam.ac.uk # # Bona fide researchers may freely download Mercury and enCIFer # from this site to visualise CIF-encoded structures and # to carry out CIF format checking respectively. # data_167 _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C14 H24 Ag3 K N8' _chemical_formula_weight 667.12 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' Ag Ag -0.8971 1.1015 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' K K 0.2009 0.2494 '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' _symmetry_cell_setting Trigonal _symmetry_space_group_name_H-M R-3c loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-y, x-y, z' '-x+y, -x, z' 'y, x, -z+1/2' '-x, -x+y, -z+1/2' 'x-y, -y, -z+1/2' 'x+2/3, y+1/3, z+1/3' '-y+2/3, x-y+1/3, z+1/3' '-x+y+2/3, -x+1/3, z+1/3' 'y+2/3, x+1/3, -z+5/6' '-x+2/3, -x+y+1/3, -z+5/6' 'x-y+2/3, -y+1/3, -z+5/6' 'x+1/3, y+2/3, z+2/3' '-y+1/3, x-y+2/3, z+2/3' '-x+y+1/3, -x+2/3, z+2/3' 'y+1/3, x+2/3, -z+7/6' '-x+1/3, -x+y+2/3, -z+7/6' 'x-y+1/3, -y+2/3, -z+7/6' '-x, -y, -z' 'y, -x+y, -z' 'x-y, x, -z' '-y, -x, z-1/2' 'x, x-y, z-1/2' '-x+y, y, z-1/2' '-x+2/3, -y+1/3, -z+1/3' 'y+2/3, -x+y+1/3, -z+1/3' 'x-y+2/3, x+1/3, -z+1/3' '-y+2/3, -x+1/3, z-1/6' 'x+2/3, x-y+1/3, z-1/6' '-x+y+2/3, y+1/3, z-1/6' '-x+1/3, -y+2/3, -z+2/3' 'y+1/3, -x+y+2/3, -z+2/3' 'x-y+1/3, x+2/3, -z+2/3' '-y+1/3, -x+2/3, z+1/6' 'x+1/3, x-y+2/3, z+1/6' '-x+y+1/3, y+2/3, z+1/6' _cell_length_a 9.2899(10) _cell_length_b 9.2899(10) _cell_length_c 49.248(3) _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 120.00 _cell_volume 3680.8(6) _cell_formula_units_Z 6 _cell_measurement_temperature 293(2) _cell_measurement_reflns_used 2135 _cell_measurement_theta_min 3.0222 _cell_measurement_theta_max 27.4835 _exptl_crystal_description Prism _exptl_crystal_colour Colorless _exptl_crystal_size_max 0.2200 _exptl_crystal_size_mid 0.2000 _exptl_crystal_size_min 0.2000 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.806 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1944 _exptl_absorpt_coefficient_mu 2.553 _exptl_absorpt_correction_type Multi-scan _exptl_absorpt_correction_T_min 0.8340 _exptl_absorpt_correction_T_max 1.0000 _exptl_absorpt_process_details 'Sphere (Rigaku CrystalClear)' _exptl_special_details ; ? ; _diffrn_ambient_temperature 293(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'Rigaku Mercury CCD' _diffrn_measurement_method \w _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 8826 _diffrn_reflns_av_R_equivalents 0.0401 _diffrn_reflns_av_sigmaI/netI 0.0407 _diffrn_reflns_limit_h_min -12 _diffrn_reflns_limit_h_max 9 _diffrn_reflns_limit_k_min -10 _diffrn_reflns_limit_k_max 12 _diffrn_reflns_limit_l_min -61 _diffrn_reflns_limit_l_max 63 _diffrn_reflns_theta_min 3.02 _diffrn_reflns_theta_max 27.48 _reflns_number_total 944 _reflns_number_gt 661 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'CrystalClear (Rigaku Corp., 2002)' _computing_cell_refinement 'CrystalClear (Rigaku Corp., 2002)' _computing_data_reduction 'CrystalClear (Rigaku Corp., 2002)' _computing_structure_solution 'Siemens SHELXTL^TM^ 5' _computing_structure_refinement 'Siemens SHELXTL^TM^ 5' _computing_molecular_graphics 'Siemens SHELXTL^TM^ 5' _computing_publication_material 'Siemens SHELXTL^TM^ 5' _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 _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0360P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment constr _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 944 _refine_ls_number_parameters 41 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0665 _refine_ls_R_factor_gt 0.0359 _refine_ls_wR_factor_ref 0.0850 _refine_ls_wR_factor_gt 0.0707 _refine_ls_goodness_of_fit_ref 1.003 _refine_ls_restrained_S_all 1.003 _refine_ls_shift/su_max 0.000 _refine_ls_shift/su_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_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Ag1 Ag -0.13441(5) -0.46774(5) 0.0833 0.0631(2) Uani 1 2 d S . . K1 K 0.0000 0.0000 0.0000 0.0510(5) Uani 1 6 d S . . N1 N -0.2071(5) -0.2898(6) 0.03477(10) 0.0833(13) Uani 1 1 d . . . C1 C -0.1916(5) -0.3593(6) 0.05131(10) 0.0606(11) Uani 1 1 d . . . N11 N -0.3333 0.3333 -0.30060(12) 0.0491(13) Uani 1 3 d S . . C11 C -0.3333 0.3333 -0.2711(2) 0.157(5) Uani 1 3 d S . . H11A H -0.3401 0.4272 -0.2646 0.235 Uiso 0.33 1 calc PR . . H11B H -0.2327 0.3401 -0.2646 0.235 Uiso 0.33 1 calc PR . . H11C H -0.4272 0.2327 -0.2646 0.235 Uiso 0.33 1 calc PR . . C12 C -0.3217(7) 0.1896(8) -0.30959(19) 0.129(3) Uani 1 1 d . . . H12A H -0.3215 0.1864 -0.3291 0.194 Uiso 1 1 calc R . . H12D H -0.4152 0.0897 -0.3028 0.194 Uiso 1 1 calc R . . H12B H -0.2208 0.1982 -0.3028 0.194 Uiso 1 1 calc R . . 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 0.0635(3) 0.0635(3) 0.0577(4) 0.00393(12) -0.00393(12) 0.0282(3) K1 0.0527(8) 0.0527(8) 0.0476(13) 0.000 0.000 0.0264(4) N1 0.082(3) 0.090(3) 0.076(3) 0.017(3) 0.004(2) 0.041(2) C1 0.052(3) 0.065(3) 0.059(3) 0.006(2) 0.005(2) 0.025(2) N11 0.0465(19) 0.0465(19) 0.054(4) 0.000 0.000 0.0232(10) C11 0.205(9) 0.205(9) 0.060(8) 0.000 0.000 0.103(4) C12 0.114(5) 0.084(4) 0.200(9) -0.056(5) -0.001(5) 0.057(4) _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 Ag1 C1 2.078(5) 16_544 ? Ag1 C1 2.078(5) . ? Ag1 Ag1 3.2008(9) 2_445 ? Ag1 Ag1 3.2008(9) 3_545 ? K1 N1 2.950(5) 20 ? K1 N1 2.950(5) 2 ? K1 N1 2.950(5) 21 ? K1 N1 2.950(5) 19 ? K1 N1 2.950(5) . ? K1 N1 2.950(5) 3 ? N1 C1 1.093(5) . ? N11 C11 1.453(11) . ? N11 C12 1.461(6) . ? N11 C12 1.461(6) 2_565 ? N11 C12 1.461(6) 3_455 ? C11 H11A 0.9600 . ? C11 H11B 0.9600 . ? C11 H11C 0.9600 . ? C12 H12A 0.9600 . ? C12 H12D 0.9600 . ? C12 H12B 0.9600 . ? 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 C1 Ag1 C1 166.8(2) 16_544 . ? C1 Ag1 Ag1 114.82(12) 16_544 2_445 ? C1 Ag1 Ag1 77.22(12) . 2_445 ? C1 Ag1 Ag1 77.22(12) 16_544 3_545 ? C1 Ag1 Ag1 114.82(12) . 3_545 ? Ag1 Ag1 Ag1 60.0 2_445 3_545 ? N1 K1 N1 180.0(3) 20 2 ? N1 K1 N1 89.68(14) 20 21 ? N1 K1 N1 90.32(14) 2 21 ? N1 K1 N1 89.68(14) 20 19 ? N1 K1 N1 90.32(14) 2 19 ? N1 K1 N1 89.68(14) 21 19 ? N1 K1 N1 90.32(14) 20 . ? N1 K1 N1 89.68(14) 2 . ? N1 K1 N1 90.32(14) 21 . ? N1 K1 N1 180.0(2) 19 . ? N1 K1 N1 90.32(14) 20 3 ? N1 K1 N1 89.68(14) 2 3 ? N1 K1 N1 180.0(2) 21 3 ? N1 K1 N1 90.32(14) 19 3 ? N1 K1 N1 89.68(14) . 3 ? C1 N1 K1 138.9(4) . . ? N1 C1 Ag1 173.3(4) . . ? C11 N11 C12 107.6(4) . . ? C11 N11 C12 107.6(4) . 2_565 ? C12 N11 C12 111.2(4) . 2_565 ? C11 N11 C12 107.6(4) . 3_455 ? C12 N11 C12 111.2(4) . 3_455 ? C12 N11 C12 111.2(4) 2_565 3_455 ? N11 C11 H11A 109.5 . . ? N11 C11 H11B 109.5 . . ? H11A C11 H11B 109.5 . . ? N11 C11 H11C 109.5 . . ? H11A C11 H11C 109.5 . . ? H11B C11 H11C 109.5 . . ? N11 C12 H12A 109.5 . . ? N11 C12 H12D 109.5 . . ? H12A C12 H12D 109.5 . . ? N11 C12 H12B 109.5 . . ? H12A C12 H12B 109.5 . . ? H12D C12 H12B 109.5 . . ? 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 N1 K1 N1 C1 169.9(7) 20 . . . ? N1 K1 N1 C1 -10.1(7) 2 . . . ? N1 K1 N1 C1 80.3(6) 21 . . . ? N1 K1 N1 C1 -92.6(7) 19 . . . ? N1 K1 N1 C1 -99.7(6) 3 . . . ? K1 N1 C1 Ag1 16(5) . . . . ? C1 Ag1 C1 N1 1(4) 16_544 . . . ? Ag1 Ag1 C1 N1 158(4) 2_445 . . . ? Ag1 Ag1 C1 N1 -154(4) 3_545 . . . ? _diffrn_measured_fraction_theta_max 0.998 _diffrn_reflns_theta_full 27.48 _diffrn_measured_fraction_theta_full 0.998 _refine_diff_density_max 0.461 _refine_diff_density_min -0.659 _refine_diff_density_rms 0.094 _database_code_depnum_ccdc_archive 'CCDC 940582' ####################################################################### # # Cambridge Crystallographic Data Centre # CCDC # ####################################################################### # # This CIF contains data from an original supplementary publication # deposited with the CCDC, and may include chemical, crystal, # experimental, refinement, atomic coordinates, # anisotropic displacement parameters and molecular geometry data, # as required by the journal to which it was submitted. # # This CIF is provided on the understanding that it is used for bona # fide research purposes only. It may contain copyright material # of the CCDC or of third parties, and may not be copied or further # disseminated in any form, whether machine-readable or not, # except for the purpose of generating routine backup copies # on your local computer system. # # For further information on the CCDC, data deposition and # data retrieval see: # www.ccdc.cam.ac.uk # # Bona fide researchers may freely download Mercury and enCIFer # from this site to visualise CIF-encoded structures and # to carry out CIF format checking respectively. # data_163 _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C2 H2 Ag Br0 K N2 O' _chemical_formula_weight 217.03 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' K K 0.2009 0.2494 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Ag Ag -0.8971 1.1015 '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' _symmetry_cell_setting Trigonal _symmetry_space_group_name_H-M P-31c loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-y, x-y, z' '-x+y, -x, z' '-y, -x, -z+1/2' '-x+y, y, -z+1/2' 'x, x-y, -z+1/2' '-x, -y, -z' 'y, -x+y, -z' 'x-y, x, -z' 'y, x, z-1/2' 'x-y, -y, z-1/2' '-x, -x+y, z-1/2' _cell_length_a 7.3932(8) _cell_length_b 7.3932(8) _cell_length_c 17.641(3) _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 120.00 _cell_volume 835.06(18) _cell_formula_units_Z 6 _cell_measurement_temperature 293(2) _cell_measurement_reflns_used 1284 _cell_measurement_theta_min 3.1829 _cell_measurement_theta_max 27.4835 _exptl_crystal_description Prism _exptl_crystal_colour Orange _exptl_crystal_size_max 0.5000 _exptl_crystal_size_mid 0.3000 _exptl_crystal_size_min 0.2200 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 2.589 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 612 _exptl_absorpt_coefficient_mu 4.244 _exptl_absorpt_correction_type Multi-scan _exptl_absorpt_correction_T_min 0.4511 _exptl_absorpt_correction_T_max 1.0000 _exptl_absorpt_process_details 'Sphere (Rigaku CrystalClear)' _exptl_special_details ; ? ; _diffrn_ambient_temperature 293(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'Rigaku Mercury CCD' _diffrn_measurement_method \w _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 4852 _diffrn_reflns_av_R_equivalents 0.0356 _diffrn_reflns_av_sigmaI/netI 0.0256 _diffrn_reflns_limit_h_min -8 _diffrn_reflns_limit_h_max 8 _diffrn_reflns_limit_k_min -8 _diffrn_reflns_limit_k_max 7 _diffrn_reflns_limit_l_min -20 _diffrn_reflns_limit_l_max 21 _diffrn_reflns_theta_min 3.18 _diffrn_reflns_theta_max 25.29 _reflns_number_total 506 _reflns_number_gt 385 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'CrystalClear (Rigaku Corp., 2002)' _computing_cell_refinement 'CrystalClear (Rigaku Corp., 2002)' _computing_data_reduction 'CrystalClear (Rigaku Corp., 2002)' _computing_structure_solution 'Siemens SHELXTL^TM^ 5' _computing_structure_refinement 'Siemens SHELXTL^TM^ 5' _computing_molecular_graphics 'Siemens SHELXTL^TM^ 5' _computing_publication_material 'Siemens SHELXTL^TM^ 5' _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 _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0945P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment mixed _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 506 _refine_ls_number_parameters 34 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0585 _refine_ls_R_factor_gt 0.0465 _refine_ls_wR_factor_ref 0.1359 _refine_ls_wR_factor_gt 0.1268 _refine_ls_goodness_of_fit_ref 1.002 _refine_ls_restrained_S_all 1.002 _refine_ls_shift/su_max 0.000 _refine_ls_shift/su_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_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group K1 K 1.0000 1.0000 0.5000 0.0457(7) Uani 1 6 d S . . K2 K 0.3333 0.6667 0.49496(12) 0.0412(5) Uani 1 3 d S . . Ag1 Ag 0.66334(10) 0.83167(5) 0.7500 0.0740(5) Uani 1 2 d S . . O1 O 0.4937(5) 0.9875(11) 0.7500 0.093(3) Uani 1 2 d S . . H1A H 0.5341 1.0682 0.7114 0.112 Uiso 0.50 1 d P . . N1 N 0.6659(6) 0.9992(8) 0.5824(3) 0.0511(13) Uani 1 1 d . . . C1 C 0.6626(8) 0.9465(10) 0.6441(3) 0.0561(14) Uani 1 1 d . . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 K1 0.0400(9) 0.0400(9) 0.0573(16) 0.000 0.000 0.0200(4) K2 0.0371(7) 0.0371(7) 0.0493(12) 0.000 0.000 0.0186(3) Ag1 0.0887(7) 0.0901(6) 0.0427(6) 0.0177(3) 0.000 0.0444(4) O1 0.123(5) 0.120(6) 0.036(4) 0.000 0.026(3) 0.060(3) N1 0.051(3) 0.053(3) 0.049(3) 0.003(2) -0.0012(18) 0.026(2) C1 0.059(4) 0.065(4) 0.034(3) 0.010(3) -0.002(2) 0.023(3) _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 K1 N1 2.863(4) 9_656 ? K1 N1 2.863(4) 3_675 ? K1 N1 2.863(4) 7_776 ? K1 N1 2.863(4) . ? K1 N1 2.863(4) 8_566 ? K1 N1 2.863(4) 2_765 ? K1 C1 3.443(6) 9_656 ? K1 C1 3.443(6) 3_675 ? K1 C1 3.443(6) 7_776 ? K1 C1 3.443(6) 8_566 ? K1 C1 3.443(6) 2_765 ? K1 C1 3.443(6) . ? K2 N1 2.820(5) 7_676 ? K2 N1 2.820(5) 8_456 ? K2 N1 2.820(5) 9_656 ? K2 N1 2.903(5) 2_665 ? K2 N1 2.903(5) . ? K2 N1 2.903(5) 3_565 ? K2 C1 3.477(6) 2_665 ? K2 C1 3.477(6) . ? K2 C1 3.477(6) 3_565 ? Ag1 C1 2.053(6) . ? Ag1 C1 2.053(6) 6_566 ? Ag1 O1 2.084(3) 3_565 ? Ag1 O1 2.084(3) . ? O1 Ag1 2.084(3) 2_665 ? O1 H1A 0.8555 . ? N1 C1 1.151(7) . ? N1 K2 2.820(5) 7_676 ? 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 N1 K1 N1 180.000(1) 9_656 3_675 ? N1 K1 N1 96.49(12) 9_656 7_776 ? N1 K1 N1 83.51(12) 3_675 7_776 ? N1 K1 N1 83.51(12) 9_656 . ? N1 K1 N1 96.49(12) 3_675 . ? N1 K1 N1 180.000(1) 7_776 . ? N1 K1 N1 96.49(12) 9_656 8_566 ? N1 K1 N1 83.51(12) 3_675 8_566 ? N1 K1 N1 96.49(12) 7_776 8_566 ? N1 K1 N1 83.51(12) . 8_566 ? N1 K1 N1 83.51(12) 9_656 2_765 ? N1 K1 N1 96.49(12) 3_675 2_765 ? N1 K1 N1 83.51(12) 7_776 2_765 ? N1 K1 N1 96.49(12) . 2_765 ? N1 K1 N1 180.000(1) 8_566 2_765 ? N1 K1 C1 18.23(13) 9_656 9_656 ? N1 K1 C1 161.77(13) 3_675 9_656 ? N1 K1 C1 80.76(15) 7_776 9_656 ? N1 K1 C1 99.24(15) . 9_656 ? N1 K1 C1 89.17(14) 8_566 9_656 ? N1 K1 C1 90.83(14) 2_765 9_656 ? N1 K1 C1 161.77(13) 9_656 3_675 ? N1 K1 C1 18.23(13) 3_675 3_675 ? N1 K1 C1 99.24(15) 7_776 3_675 ? N1 K1 C1 80.76(15) . 3_675 ? N1 K1 C1 90.83(14) 8_566 3_675 ? N1 K1 C1 89.17(14) 2_765 3_675 ? C1 K1 C1 180.000(1) 9_656 3_675 ? N1 K1 C1 89.17(14) 9_656 7_776 ? N1 K1 C1 90.83(14) 3_675 7_776 ? N1 K1 C1 18.23(13) 7_776 7_776 ? N1 K1 C1 161.77(13) . 7_776 ? N1 K1 C1 80.76(15) 8_566 7_776 ? N1 K1 C1 99.24(15) 2_765 7_776 ? C1 K1 C1 71.48(14) 9_656 7_776 ? C1 K1 C1 108.52(14) 3_675 7_776 ? N1 K1 C1 80.76(15) 9_656 8_566 ? N1 K1 C1 99.24(15) 3_675 8_566 ? N1 K1 C1 89.17(14) 7_776 8_566 ? N1 K1 C1 90.83(14) . 8_566 ? N1 K1 C1 18.23(13) 8_566 8_566 ? N1 K1 C1 161.77(13) 2_765 8_566 ? C1 K1 C1 71.48(14) 9_656 8_566 ? C1 K1 C1 108.52(14) 3_675 8_566 ? C1 K1 C1 71.48(14) 7_776 8_566 ? N1 K1 C1 99.24(15) 9_656 2_765 ? N1 K1 C1 80.76(15) 3_675 2_765 ? N1 K1 C1 90.83(14) 7_776 2_765 ? N1 K1 C1 89.17(14) . 2_765 ? N1 K1 C1 161.77(13) 8_566 2_765 ? N1 K1 C1 18.23(13) 2_765 2_765 ? C1 K1 C1 108.52(14) 9_656 2_765 ? C1 K1 C1 71.48(14) 3_675 2_765 ? C1 K1 C1 108.52(14) 7_776 2_765 ? C1 K1 C1 180.000(2) 8_566 2_765 ? N1 K1 C1 90.83(14) 9_656 . ? N1 K1 C1 89.17(14) 3_675 . ? N1 K1 C1 161.77(13) 7_776 . ? N1 K1 C1 18.23(13) . . ? N1 K1 C1 99.24(15) 8_566 . ? N1 K1 C1 80.76(15) 2_765 . ? C1 K1 C1 108.52(14) 9_656 . ? C1 K1 C1 71.48(14) 3_675 . ? C1 K1 C1 180.000(1) 7_776 . ? C1 K1 C1 108.52(14) 8_566 . ? C1 K1 C1 71.48(14) 2_765 . ? N1 K2 N1 98.54(14) 7_676 8_456 ? N1 K2 N1 98.54(14) 7_676 9_656 ? N1 K2 N1 98.54(14) 8_456 9_656 ? N1 K2 N1 83.56(16) 7_676 2_665 ? N1 K2 N1 83.44(13) 8_456 2_665 ? N1 K2 N1 176.83(11) 9_656 2_665 ? N1 K2 N1 83.44(13) 7_676 . ? N1 K2 N1 176.83(11) 8_456 . ? N1 K2 N1 83.56(17) 9_656 . ? N1 K2 N1 94.36(14) 2_665 . ? N1 K2 N1 176.83(11) 7_676 3_565 ? N1 K2 N1 83.56(17) 8_456 3_565 ? N1 K2 N1 83.44(13) 9_656 3_565 ? N1 K2 N1 94.36(14) 2_665 3_565 ? N1 K2 N1 94.36(14) . 3_565 ? N1 K2 C1 90.85(14) 7_676 2_665 ? N1 K2 C1 98.68(15) 8_456 2_665 ? N1 K2 C1 158.91(14) 9_656 2_665 ? N1 K2 C1 18.06(13) 2_665 2_665 ? N1 K2 C1 78.78(14) . 2_665 ? N1 K2 C1 86.48(15) 3_565 2_665 ? N1 K2 C1 98.68(15) 7_676 . ? N1 K2 C1 158.91(14) 8_456 . ? N1 K2 C1 90.85(14) 9_656 . ? N1 K2 C1 86.48(15) 2_665 . ? N1 K2 C1 18.06(13) . . ? N1 K2 C1 78.78(14) 3_565 . ? C1 K2 C1 68.99(15) 2_665 . ? N1 K2 C1 158.91(14) 7_676 3_565 ? N1 K2 C1 90.85(14) 8_456 3_565 ? N1 K2 C1 98.68(15) 9_656 3_565 ? N1 K2 C1 78.78(14) 2_665 3_565 ? N1 K2 C1 86.48(15) . 3_565 ? N1 K2 C1 18.06(13) 3_565 3_565 ? C1 K2 C1 68.99(15) 2_665 3_565 ? C1 K2 C1 68.99(14) . 3_565 ? N1 K2 K1 41.69(8) 7_676 1_455 ? N1 K2 K1 90.48(8) 8_456 1_455 ? N1 K2 K1 140.22(10) 9_656 1_455 ? N1 K2 K1 41.88(8) 2_665 1_455 ? N1 K2 K1 89.38(8) . 1_455 ? N1 K2 K1 136.23(10) 3_565 1_455 ? C1 K2 K1 51.54(9) 2_665 1_455 ? C1 K2 K1 94.31(12) . 1_455 ? C1 K2 K1 119.96(11) 3_565 1_455 ? N1 K2 K1 140.22(10) 7_676 1_445 ? N1 K2 K1 41.69(8) 8_456 1_445 ? N1 K2 K1 90.48(8) 9_656 1_445 ? N1 K2 K1 89.38(8) 2_665 1_445 ? N1 K2 K1 136.23(10) . 1_445 ? N1 K2 K1 41.88(8) 3_565 1_445 ? C1 K2 K1 94.31(12) 2_665 1_445 ? C1 K2 K1 119.96(11) . 1_445 ? C1 K2 K1 51.54(9) 3_565 1_445 ? K1 K2 K1 119.957(2) 1_455 1_445 ? N1 K2 K2 42.46(10) 7_676 7_676 ? N1 K2 K2 140.94(10) 8_456 7_676 ? N1 K2 K2 91.25(8) 9_656 7_676 ? N1 K2 K2 88.72(8) 2_665 7_676 ? N1 K2 K2 40.99(10) . 7_676 ? N1 K2 K2 135.30(11) 3_565 7_676 ? C1 K2 K2 82.97(12) 2_665 7_676 ? C1 K2 K2 56.88(11) . 7_676 ? C1 K2 K2 125.05(12) 3_565 7_676 ? K1 K2 K2 59.978(1) 1_455 7_676 ? K1 K2 K2 176.42(8) 1_445 7_676 ? C1 Ag1 C1 179.7(3) . 6_566 ? C1 Ag1 O1 110.67(19) . 3_565 ? C1 Ag1 O1 69.2(2) 6_566 3_565 ? C1 Ag1 O1 69.19(19) . . ? C1 Ag1 O1 110.67(19) 6_566 . ? O1 Ag1 O1 117.2(3) 3_565 . ? Ag1 O1 Ag1 122.8(3) 2_665 . ? Ag1 O1 H1A 106.8 2_665 . ? Ag1 O1 H1A 106.8 . . ? C1 N1 K2 138.1(5) . 7_676 ? C1 N1 K1 110.7(4) . . ? K2 N1 K1 97.38(15) 7_676 . ? C1 N1 K2 110.5(4) . . ? K2 N1 K2 96.56(13) 7_676 . ? K1 N1 K2 95.53(14) . . ? N1 C1 Ag1 174.5(6) . . ? N1 C1 K1 51.1(3) . . ? Ag1 C1 K1 124.6(3) . . ? N1 C1 K2 51.4(3) . . ? Ag1 C1 K2 126.0(2) . . ? K1 C1 K2 76.19(12) . . ? _diffrn_measured_fraction_theta_max 0.977 _diffrn_reflns_theta_full 25.29 _diffrn_measured_fraction_theta_full 0.977 _refine_diff_density_max 1.016 _refine_diff_density_min -0.905 _refine_diff_density_rms 0.168 _database_code_depnum_ccdc_archive 'CCDC 940583'