Supplementary Material (ESI) for Dalton Transactions This journal is © The Royal Society of Chemistry 2006 data_global _journal_name_full Dalton Trans. _journal_coden_Cambridge 0182 _publ_contact_author_name 'Guo-Cong Guo' _publ_contact_author_address ; Fujian Institute of Research on the Structure of Matter, Chinese Academy of Scie Fuzhou CHINA ; _publ_contact_author_email GCGUO@MS.FJIRSM.AC.CN _publ_section_title ; Two Novel Halogeno(cyano)argentates with Efficient Luminescence ; loop_ _publ_author_name 'Guo-Cong Guo' 'Wen-Tong Chen' 'Ming-Lai Fu' 'Jin-Shun Huang' 'Xi Liu' ; Zhang-Jing Zhang ; data_14 _database_code_depnum_ccdc_archive 'CCDC 276315' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C33 H72 Ag5 Br6 N3' _chemical_formula_weight 1529.75 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' 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' _symmetry_cell_setting Monoclinic _symmetry_space_group_name_H-M P2(1)/c loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y-1/2, z-1/2' _cell_length_a 13.205(3) _cell_length_b 25.641(7) _cell_length_c 14.546(4) _cell_angle_alpha 90.00 _cell_angle_beta 93.610(4) _cell_angle_gamma 90.00 _cell_volume 4916(2) _cell_formula_units_Z 4 _cell_measurement_temperature 293(2) _cell_measurement_reflns_used 8307 _cell_measurement_theta_min 3.0910 _cell_measurement_theta_max 27.4835 _exptl_crystal_description Prism _exptl_crystal_colour Colorless _exptl_crystal_size_max 0.32 _exptl_crystal_size_mid 0.25 _exptl_crystal_size_min 0.20 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 2.067 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 2944 _exptl_absorpt_coefficient_mu 6.858 _exptl_absorpt_correction_type Multi-scan _exptl_absorpt_correction_T_min 0.5727 _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 'rotating-anode generator' _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 30982 _diffrn_reflns_av_R_equivalents 0.0580 _diffrn_reflns_av_sigmaI/netI 0.0762 _diffrn_reflns_limit_h_min -15 _diffrn_reflns_limit_h_max 15 _diffrn_reflns_limit_k_min -30 _diffrn_reflns_limit_k_max 29 _diffrn_reflns_limit_l_min -17 _diffrn_reflns_limit_l_max 17 _diffrn_reflns_theta_min 3.09 _diffrn_reflns_theta_max 25.03 _reflns_number_total 8655 _reflns_number_gt 5342 _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^)+(0.0010P)^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 8655 _refine_ls_number_parameters 424 _refine_ls_number_restraints 41 _refine_ls_R_factor_all 0.0835 _refine_ls_R_factor_gt 0.0450 _refine_ls_wR_factor_ref 0.0961 _refine_ls_wR_factor_gt 0.0841 _refine_ls_goodness_of_fit_ref 1.000 _refine_ls_restrained_S_all 1.017 _refine_ls_shift/su_max 0.007 _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 0.112797(18) 0.419506(9) 0.190359(17) 0.07496(8) Uani 1 1 d . . . Ag2 Ag -0.128820(17) 0.419662(8) 0.163398(16) 0.06530(7) Uani 1 1 d . . . Ag3 Ag 0.002358(18) 0.314683(9) 0.058730(17) 0.07066(8) Uani 1 1 d . . . Ag4 Ag -0.026373(19) 0.323492(9) 0.280249(18) 0.07613(9) Uani 1 1 d . . . Ag5 Ag 0.155101(17) 0.498985(9) 0.003717(16) 0.06720(8) Uani 1 1 d . . . Br1 Br -0.01669(2) 0.426529(10) 0.327872(18) 0.05606(9) Uani 1 1 d . . . Br2 Br -0.000831(18) 0.422617(9) 0.010416(16) 0.04296(7) Uani 1 1 d . . . Br3 Br 0.15659(2) 0.316726(11) 0.18771(2) 0.05995(9) Uani 1 1 d . . . Br4 Br -0.179621(19) 0.318584(10) 0.145375(19) 0.05446(8) Uani 1 1 d . . . Br5 Br 0.23235(2) 0.499020(10) 0.17407(2) 0.06038(9) Uani 1 1 d . . . Br6 Br -0.246805(19) 0.501082(10) 0.15037(2) 0.05575(9) Uani 1 1 d . . . N1 N -0.02014(14) 0.25714(2) -0.05206(3) 0.0706(7) Uani 1 1 d D . . N2 N 0.00836(12) 0.37214(6) 0.68171(12) 0.0341(5) Uani 1 1 d . . . N3 N 0.51402(13) 0.37690(7) 0.22395(13) 0.0418(6) Uani 1 1 d . . . C1 C -0.02725(17) 0.23017(2) -0.11328(4) 0.0515(8) Uani 1 1 d D . . C2 C -0.07303(16) 0.33522(8) 0.70971(16) 0.0423(7) Uani 1 1 d . . . H2A H -0.0412 0.3024 0.7281 0.051 Uiso 1 1 calc R . . H2B H -0.1186 0.3283 0.6562 0.051 Uiso 1 1 calc R . . C3 C -0.13594(18) 0.35397(9) 0.78776(18) 0.0597(9) Uani 1 1 d . . . H3A H -0.1581 0.3896 0.7767 0.072 Uiso 1 1 calc R . . H3B H -0.0959 0.3527 0.8460 0.072 Uiso 1 1 calc R . . C4 C -0.2322(2) 0.31591(12) 0.79063(16) 0.1107(11) Uani 1 1 d DU . . H4A H -0.2762 0.3207 0.7353 0.133 Uiso 1 1 calc R . . H4B H -0.2095 0.2799 0.7926 0.133 Uiso 1 1 calc R . . C5 C -0.2856(3) 0.32664(18) 0.8677(2) 0.197(3) Uani 1 1 d DU . . H5A H -0.3368 0.3005 0.8738 0.295 Uiso 1 1 calc R . . H5B H -0.3171 0.3603 0.8608 0.295 Uiso 1 1 calc R . . H5C H -0.2398 0.3265 0.9216 0.295 Uiso 1 1 calc R . . C6 C -0.03630(16) 0.42498(7) 0.65274(14) 0.0357(7) Uani 1 1 d . . . H6A H -0.0621 0.4417 0.7063 0.043 Uiso 1 1 calc R . . H6B H 0.0176 0.4467 0.6316 0.043 Uiso 1 1 calc R . . C7 C -0.12092(17) 0.42225(8) 0.57754(17) 0.0468(8) Uani 1 1 d . . . H7A H -0.1774 0.4029 0.6001 0.056 Uiso 1 1 calc R . . H7B H -0.0970 0.4035 0.5252 0.056 Uiso 1 1 calc R . . C8 C -0.15832(16) 0.47676(9) 0.54572(15) 0.0526(9) Uani 1 1 d D . . H8A H -0.1807 0.4955 0.5987 0.063 Uiso 1 1 calc R . . H8B H -0.1016 0.4958 0.5229 0.063 Uiso 1 1 calc R . . C9 C -0.24031(17) 0.47627(10) 0.47464(16) 0.0684(10) Uani 1 1 d D . . H9A H -0.2591 0.5115 0.4588 0.103 Uiso 1 1 calc R . . H9B H -0.2977 0.4583 0.4969 0.103 Uiso 1 1 calc R . . H9C H -0.2184 0.4587 0.4211 0.103 Uiso 1 1 calc R . . C10 C 0.08495(16) 0.38269(8) 0.76221(15) 0.0362(7) Uani 1 1 d . . . H10A H 0.1325 0.4089 0.7437 0.043 Uiso 1 1 calc R . . H10B H 0.0493 0.3970 0.8127 0.043 Uiso 1 1 calc R . . C11 C 0.14449(18) 0.33506(9) 0.79678(17) 0.0504(8) Uani 1 1 d . . . H11A H 0.0973 0.3080 0.8125 0.060 Uiso 1 1 calc R . . H11B H 0.1839 0.3219 0.7477 0.060 Uiso 1 1 calc R . . C12 C 0.2147(2) 0.34679(9) 0.87950(18) 0.0581(9) Uani 1 1 d . . . H12A H 0.2638 0.3726 0.8625 0.070 Uiso 1 1 calc R . . H12B H 0.1755 0.3620 0.9270 0.070 Uiso 1 1 calc R . . C13 C 0.2703(2) 0.30041(10) 0.9186(2) 0.0733(11) Uani 1 1 d . . . H13A H 0.3102 0.3104 0.9732 0.110 Uiso 1 1 calc R . . H13B H 0.3140 0.2869 0.8740 0.110 Uiso 1 1 calc R . . H13C H 0.2225 0.2741 0.9338 0.110 Uiso 1 1 calc R . . C14 C 0.05863(17) 0.34625(8) 0.60163(15) 0.0429(7) Uani 1 1 d . . . H14A H 0.0862 0.3130 0.6228 0.051 Uiso 1 1 calc R . . H14B H 0.0065 0.3391 0.5533 0.051 Uiso 1 1 calc R . . C15 C 0.14259(17) 0.37683(8) 0.56002(16) 0.0468(8) Uani 1 1 d . . . H15A H 0.1149 0.4081 0.5304 0.056 Uiso 1 1 calc R . . H15B H 0.1929 0.3872 0.6080 0.056 Uiso 1 1 calc R . . C16 C 0.19131(17) 0.34297(9) 0.49014(16) 0.0521(8) Uani 1 1 d . . . H16A H 0.1393 0.3300 0.4459 0.063 Uiso 1 1 calc R . . H16B H 0.2233 0.3132 0.5212 0.063 Uiso 1 1 calc R . . C17 C 0.2708(2) 0.37312(11) 0.43923(19) 0.0749(10) Uani 1 1 d . . . H17A H 0.2998 0.3506 0.3952 0.112 Uiso 1 1 calc R . . H17B H 0.3232 0.3853 0.4827 0.112 Uiso 1 1 calc R . . H17C H 0.2391 0.4024 0.4079 0.112 Uiso 1 1 calc R . . C18 C 0.45586(16) 0.41802(8) 0.27418(17) 0.0455(8) Uani 1 1 d . . . H18A H 0.3917 0.4242 0.2397 0.055 Uiso 1 1 calc R . . H18B H 0.4408 0.4042 0.3339 0.055 Uiso 1 1 calc R . . C19 C 0.50941(19) 0.46954(9) 0.28852(18) 0.0532(8) Uani 1 1 d . . . H19A H 0.5105 0.4880 0.2304 0.064 Uiso 1 1 calc R . . H19B H 0.5789 0.4637 0.3119 0.064 Uiso 1 1 calc R . . C20 C 0.4535(2) 0.50200(10) 0.35726(19) 0.0694(10) Uani 1 1 d . . . H20A H 0.4584 0.4848 0.4167 0.083 Uiso 1 1 calc R . . H20B H 0.3823 0.5041 0.3368 0.083 Uiso 1 1 calc R . . C21 C 0.4969(2) 0.55730(11) 0.3678(2) 0.0947(13) Uani 1 1 d . . . H21A H 0.4584 0.5767 0.4101 0.142 Uiso 1 1 calc R . . H21B H 0.4929 0.5744 0.3090 0.142 Uiso 1 1 calc R . . H21C H 0.5665 0.5555 0.3911 0.142 Uiso 1 1 calc R . . C22 C 0.61242(16) 0.36379(9) 0.27732(18) 0.0515(8) Uani 1 1 d . . . H22A H 0.6481 0.3383 0.2422 0.062 Uiso 1 1 calc R . . H22B H 0.6538 0.3951 0.2811 0.062 Uiso 1 1 calc R . . C23 C 0.60541(19) 0.34302(10) 0.37258(19) 0.0661(10) Uani 1 1 d . . . H23A H 0.5567 0.3147 0.3716 0.079 Uiso 1 1 calc R . . H23B H 0.5816 0.3703 0.4120 0.079 Uiso 1 1 calc R . . C24 C 0.7080(2) 0.32346(10) 0.41138(15) 0.0762(11) Uani 1 1 d D . . H24A H 0.7333 0.2982 0.3687 0.091 Uiso 1 1 calc R . . H24B H 0.7550 0.3526 0.4148 0.091 Uiso 1 1 calc R . . C25 C 0.7077(3) 0.29996(12) 0.50004(16) 0.1034(14) Uani 1 1 d D . . H25A H 0.7752 0.2888 0.5192 0.155 Uiso 1 1 calc R . . H25B H 0.6631 0.2704 0.4973 0.155 Uiso 1 1 calc R . . H25C H 0.6846 0.3248 0.5434 0.155 Uiso 1 1 calc R . . C26 C 0.54375(18) 0.39697(10) 0.13030(17) 0.0557(9) Uani 1 1 d . . . H26A H 0.5870 0.4272 0.1406 0.067 Uiso 1 1 calc R . . H26B H 0.5838 0.3703 0.1024 0.067 Uiso 1 1 calc R . . C27 C 0.4578(2) 0.41174(12) 0.06273(19) 0.0762(11) Uani 1 1 d . . . H27A H 0.4171 0.4390 0.0883 0.091 Uiso 1 1 calc R . . H27B H 0.4147 0.3818 0.0490 0.091 Uiso 1 1 calc R . . C28 C 0.5067(3) 0.43215(11) -0.0298(2) 0.1432(16) Uani 1 1 d DU . . H28A H 0.4594 0.4556 -0.0626 0.172 Uiso 1 1 calc R . . H28B H 0.5682 0.4516 -0.0132 0.172 Uiso 1 1 calc R . . C29 C 0.5294(4) 0.39117(14) -0.0872(3) 0.279(4) Uani 1 1 d D . . H29A H 0.5583 0.4046 -0.1413 0.419 Uiso 1 1 calc R . . H29B H 0.4684 0.3723 -0.1047 0.419 Uiso 1 1 calc R . . H29C H 0.5771 0.3682 -0.0553 0.419 Uiso 1 1 calc R . . C30 C 0.44531(17) 0.33038(9) 0.21289(19) 0.0519(8) Uani 1 1 d . . . H30A H 0.3825 0.3414 0.1805 0.062 Uiso 1 1 calc R . . H30B H 0.4289 0.3189 0.2737 0.062 Uiso 1 1 calc R . . C31 C 0.4859(2) 0.28441(10) 0.1626(2) 0.0795(12) Uani 1 1 d . . . H31A H 0.5526 0.2752 0.1896 0.095 Uiso 1 1 calc R . . H31B H 0.4926 0.2935 0.0985 0.095 Uiso 1 1 calc R . . C32 C 0.4138(2) 0.23787(8) 0.1688(2) 0.0986(12) Uani 1 1 d DU . . H32A H 0.4043 0.2315 0.2335 0.118 Uiso 1 1 calc R . . H32B H 0.3484 0.2480 0.1403 0.118 Uiso 1 1 calc R . . C33 C 0.4415(3) 0.19087(10) 0.1295(3) 0.167(2) Uani 1 1 d DU . . H33A H 0.3888 0.1656 0.1360 0.250 Uiso 1 1 calc R . . H33B H 0.5034 0.1785 0.1601 0.250 Uiso 1 1 calc R . . H33C H 0.4514 0.1961 0.0654 0.250 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 0.07688(15) 0.07878(15) 0.06907(16) 0.00500(13) 0.00324(12) -0.00548(13) Ag2 0.07000(13) 0.06157(13) 0.06462(14) 0.00140(12) 0.00636(11) 0.00725(11) Ag3 0.08326(15) 0.06431(13) 0.06540(15) -0.00579(12) 0.01240(12) -0.00176(12) Ag4 0.09013(16) 0.06122(14) 0.07674(16) 0.00766(13) 0.00285(13) -0.00448(13) Ag5 0.06912(13) 0.07279(14) 0.05981(14) 0.01131(12) 0.00505(11) 0.00186(12) Br1 0.07448(17) 0.04973(15) 0.04389(15) -0.00788(13) 0.00302(13) -0.00190(14) Br2 0.04996(13) 0.03845(12) 0.04099(13) 0.00276(11) 0.00697(11) 0.00222(11) Br3 0.04888(15) 0.06410(17) 0.06679(18) 0.00263(15) 0.00297(13) 0.01056(13) Br4 0.04894(14) 0.05512(15) 0.06037(16) -0.00968(13) 0.01174(12) -0.00629(13) Br5 0.05630(16) 0.06248(17) 0.06088(17) 0.00601(15) -0.00798(14) 0.00679(14) Br6 0.05137(14) 0.04754(14) 0.06965(18) 0.00117(14) 0.01399(13) -0.00301(13) N1 0.0714(11) 0.0821(12) 0.0622(12) 0.0549(10) 0.0364(9) 0.0663(10) N2 0.0380(10) 0.0298(9) 0.0341(10) -0.0035(8) 0.0001(8) -0.0038(8) N3 0.0331(10) 0.0391(10) 0.0533(12) -0.0025(10) 0.0047(9) 0.0016(9) C1 0.0451(14) 0.0295(12) 0.0770(18) 0.0260(12) -0.0190(13) -0.0094(11) C2 0.0426(13) 0.0316(12) 0.0519(15) 0.0135(11) -0.0033(11) -0.0029(11) C3 0.0680(16) 0.0520(15) 0.0612(17) 0.0120(14) 0.0211(13) 0.0116(14) C4 0.133(2) 0.088(2) 0.121(2) 0.0247(17) 0.0862(15) 0.0105(17) C5 0.220(5) 0.171(4) 0.202(5) 0.029(4) 0.042(4) 0.020(4) C6 0.0517(13) 0.0230(11) 0.0326(12) 0.0036(10) 0.0048(10) 0.0034(10) C7 0.0481(14) 0.0448(14) 0.0465(14) -0.0005(12) -0.0059(12) 0.0022(12) C8 0.0533(15) 0.0478(14) 0.0560(17) -0.0005(13) -0.0015(13) 0.0045(13) C9 0.0719(18) 0.0661(17) 0.0650(19) 0.0095(16) -0.0123(16) 0.0125(15) C10 0.0418(12) 0.0368(12) 0.0297(12) -0.0011(10) -0.0001(10) -0.0025(11) C11 0.0515(15) 0.0431(14) 0.0555(16) -0.0016(13) -0.0039(13) 0.0047(12) C12 0.0658(17) 0.0475(14) 0.0588(17) -0.0003(14) -0.0134(14) 0.0123(13) C13 0.0765(19) 0.0677(18) 0.073(2) 0.0108(16) -0.0174(17) 0.0104(16) C14 0.0506(14) 0.0379(13) 0.0399(14) -0.0086(11) 0.0010(11) 0.0036(12) C15 0.0505(14) 0.0410(13) 0.0493(15) 0.0064(12) 0.0063(12) -0.0032(12) C16 0.0475(14) 0.0606(15) 0.0489(15) -0.0176(13) 0.0075(12) -0.0035(13) C17 0.0755(18) 0.093(2) 0.0585(17) -0.0204(16) 0.0255(14) -0.0060(17) C18 0.0339(12) 0.0546(14) 0.0486(14) -0.0015(13) 0.0083(11) 0.0118(11) C19 0.0633(16) 0.0438(14) 0.0531(16) -0.0049(13) 0.0083(13) 0.0043(13) C20 0.0733(18) 0.0734(18) 0.0593(18) -0.0269(15) -0.0118(15) 0.0116(16) C21 0.121(3) 0.0633(19) 0.096(3) -0.0230(18) -0.016(2) 0.0175(19) C22 0.0302(12) 0.0465(14) 0.0769(18) -0.0043(14) -0.0051(12) 0.0122(11) C23 0.0496(15) 0.0703(17) 0.077(2) 0.0259(16) -0.0056(15) 0.0073(14) C24 0.0696(19) 0.0613(17) 0.093(2) -0.0034(17) -0.0296(17) 0.0150(15) C25 0.122(3) 0.107(2) 0.078(2) 0.032(2) -0.017(2) 0.018(2) C26 0.0642(15) 0.0534(15) 0.0516(16) 0.0007(13) 0.0207(12) 0.0030(13) C27 0.089(2) 0.085(2) 0.0528(18) 0.0030(17) -0.0074(16) -0.0060(17) C28 0.160(3) 0.149(3) 0.120(3) -0.008(2) 0.007(2) 0.039(2) C29 0.378(8) 0.353(9) 0.118(4) -0.021(5) 0.100(4) -0.007(7) C30 0.0329(13) 0.0567(15) 0.0657(17) 0.0017(14) 0.0001(12) -0.0038(12) C31 0.0634(18) 0.0602(18) 0.115(3) -0.0198(18) 0.0042(18) 0.0034(15) C32 0.081(2) 0.0769(18) 0.136(2) -0.0307(18) -0.0086(18) -0.0010(16) C33 0.125(3) 0.127(3) 0.246(5) -0.062(3) -0.002(3) 0.009(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 Ag1 Br5 2.5985(6) . ? Ag1 Br3 2.6989(8) . ? Ag1 Br1 2.7181(6) . ? Ag1 Br2 2.9351(7) . ? Ag1 Ag2 3.1901(9) . ? Ag2 Br6 2.6048(6) . ? Ag2 Br4 2.6859(7) . ? Ag2 Br1 2.7389(7) . ? Ag2 Br2 2.8789(7) . ? Ag2 Ag5 3.2054(7) 3_565 ? Ag2 Ag4 3.2420(6) . ? Ag3 N1 2.1914(7) . ? Ag3 Br3 2.6814(6) . ? Ag3 Br4 2.7847(7) . ? Ag3 Br2 2.8551(8) . ? Ag3 Ag4 3.2759(9) . ? Ag4 C1 2.0722(7) 4_566 ? Ag4 Br4 2.7314(6) . ? Ag4 Br1 2.7323(7) . ? Ag4 Br3 2.8442(7) . ? Ag5 Br6 2.6138(7) 3_565 ? Ag5 Br5 2.6197(7) . ? Ag5 Br2 2.8477(6) . ? Ag5 Br2 2.8602(6) 3_565 ? Ag5 Ag2 3.2054(7) 3_565 ? Br2 Ag5 2.8602(6) 3_565 ? Br6 Ag5 2.6138(7) 3_565 ? N1 C1 1.1268(7) . ? N2 C2 1.507(3) . ? N2 C10 1.523(3) . ? N2 C6 1.526(3) . ? N2 C14 1.528(3) . ? N3 C30 1.501(3) . ? N3 C22 1.509(3) . ? N3 C18 1.519(3) . ? N3 C26 1.530(3) . ? C1 Ag4 2.0722(7) 4_565 ? C2 C3 1.526(3) . ? C2 H2A 0.9700 . ? C2 H2B 0.9700 . ? C3 C4 1.605(4) . ? C3 H3A 0.9700 . ? C3 H3B 0.9700 . ? C4 C5 1.389(4) . ? C4 H4A 0.9700 . ? C4 H4B 0.9700 . ? C5 H5A 0.9600 . ? C5 H5B 0.9600 . ? C5 H5C 0.9600 . ? C6 C7 1.515(3) . ? C6 H6A 0.9700 . ? C6 H6B 0.9700 . ? C7 C8 1.544(3) . ? C7 H7A 0.9700 . ? C7 H7B 0.9700 . ? C8 C9 1.449(3) . ? C8 H8A 0.9700 . ? C8 H8B 0.9700 . ? C9 H9A 0.9600 . ? C9 H9B 0.9600 . ? C9 H9C 0.9600 . ? C10 C11 1.521(3) . ? C10 H10A 0.9700 . ? C10 H10B 0.9700 . ? C11 C12 1.502(3) . ? C11 H11A 0.9700 . ? C11 H11B 0.9700 . ? C12 C13 1.492(4) . ? C12 H12A 0.9700 . ? C12 H12B 0.9700 . ? C13 H13A 0.9600 . ? C13 H13B 0.9600 . ? C13 H13C 0.9600 . ? C14 C15 1.515(3) . ? C14 H14A 0.9700 . ? C14 H14B 0.9700 . ? C15 C16 1.511(3) . ? C15 H15A 0.9700 . ? C15 H15B 0.9700 . ? C16 C17 1.532(4) . ? C16 H16A 0.9700 . ? C16 H16B 0.9700 . ? C17 H17A 0.9600 . ? C17 H17B 0.9600 . ? C17 H17C 0.9600 . ? C18 C19 1.507(3) . ? C18 H18A 0.9700 . ? C18 H18B 0.9700 . ? C19 C20 1.526(4) . ? C19 H19A 0.9700 . ? C19 H19B 0.9700 . ? C20 C21 1.533(4) . ? C20 H20A 0.9700 . ? C20 H20B 0.9700 . ? C21 H21A 0.9600 . ? C21 H21B 0.9600 . ? C21 H21C 0.9600 . ? C22 C23 1.493(4) . ? C22 H22A 0.9700 . ? C22 H22B 0.9700 . ? C23 C24 1.520(4) . ? C23 H23A 0.9700 . ? C23 H23B 0.9700 . ? C24 C25 1.424(3) . ? C24 H24A 0.9700 . ? C24 H24B 0.9700 . ? C25 H25A 0.9600 . ? C25 H25B 0.9600 . ? C25 H25C 0.9600 . ? C26 C27 1.502(4) . ? C26 H26A 0.9700 . ? C26 H26B 0.9700 . ? C27 C28 1.616(4) . ? C27 H27A 0.9700 . ? C27 H27B 0.9700 . ? C28 C29 1.386(4) . ? C28 H28A 0.9700 . ? C28 H28B 0.9700 . ? C29 H29A 0.9600 . ? C29 H29B 0.9600 . ? C29 H29C 0.9600 . ? C30 C31 1.504(4) . ? C30 H30A 0.9700 . ? C30 H30B 0.9700 . ? C31 C32 1.534(4) . ? C31 H31A 0.9700 . ? C31 H31B 0.9700 . ? C32 C33 1.393(4) . ? C32 H32A 0.9700 . ? C32 H32B 0.9700 . ? C33 H33A 0.9600 . ? C33 H33B 0.9600 . ? C33 H33C 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 Br5 Ag1 Br3 129.263(19) . . ? Br5 Ag1 Br1 115.408(16) . . ? Br3 Ag1 Br1 102.739(12) . . ? Br5 Ag1 Br2 100.182(14) . . ? Br3 Ag1 Br2 96.418(11) . . ? Br1 Ag1 Br2 110.15(2) . . ? Br5 Ag1 Ag2 126.619(15) . . ? Br3 Ag1 Ag2 102.301(11) . . ? Br1 Ag1 Ag2 54.530(15) . . ? Br2 Ag1 Ag2 55.883(11) . . ? Br6 Ag2 Br4 128.443(19) . . ? Br6 Ag2 Br1 107.460(14) . . ? Br4 Ag2 Br1 105.383(11) . . ? Br6 Ag2 Br2 107.472(15) . . ? Br4 Ag2 Br2 96.035(11) . . ? Br1 Ag2 Br2 111.23(2) . . ? Br6 Ag2 Ag1 126.798(14) . . ? Br4 Ag2 Ag1 104.627(11) . . ? Br1 Ag2 Ag1 53.924(11) . . ? Br2 Ag2 Ag1 57.570(15) . . ? Br6 Ag2 Ag5 52.231(13) . 3_565 ? Br4 Ag2 Ag5 122.649(16) . 3_565 ? Br1 Ag2 Ag5 130.344(15) . 3_565 ? Br2 Ag2 Ag5 55.769(14) . 3_565 ? Ag1 Ag2 Ag5 98.844(9) . 3_565 ? Br6 Ag2 Ag4 151.132(14) . . ? Br4 Ag2 Ag4 53.887(15) . . ? Br1 Ag2 Ag4 53.567(13) . . ? Br2 Ag2 Ag4 100.333(16) . . ? Ag1 Ag2 Ag4 63.479(10) . . ? Ag5 Ag2 Ag4 156.102(11) 3_565 . ? N1 Ag3 Br3 126.13(4) . . ? N1 Ag3 Br4 106.03(5) . . ? Br3 Ag3 Br4 108.77(2) . . ? N1 Ag3 Br2 118.19(2) . . ? Br3 Ag3 Br2 98.747(11) . . ? Br4 Ag3 Br2 94.406(11) . . ? N1 Ag3 Ag4 138.68(3) . . ? Br3 Ag3 Ag4 55.968(16) . . ? Br4 Ag3 Ag4 52.819(10) . . ? Br2 Ag3 Ag4 100.047(11) . . ? C1 Ag4 Br4 117.87(5) 4_566 . ? C1 Ag4 Br1 117.06(3) 4_566 . ? Br4 Ag4 Br1 104.324(12) . . ? C1 Ag4 Br3 110.99(6) 4_566 . ? Br4 Ag4 Br3 105.68(2) . . ? Br1 Ag4 Br3 98.707(12) . . ? C1 Ag4 Ag2 151.06(6) 4_566 . ? Br4 Ag4 Ag2 52.599(13) . . ? Br1 Ag4 Ag2 53.755(16) . . ? Br3 Ag4 Ag2 97.882(16) . . ? C1 Ag4 Ag3 134.09(3) 4_566 . ? Br4 Ag4 Ag3 54.322(16) . . ? Br1 Ag4 Ag3 108.034(11) . . ? Br3 Ag4 Ag3 51.378(11) . . ? Ag2 Ag4 Ag3 66.865(13) . . ? Br6 Ag5 Br5 129.59(2) 3_565 . ? Br6 Ag5 Br2 113.825(13) 3_565 . ? Br5 Ag5 Br2 101.958(13) . . ? Br6 Ag5 Br2 107.769(14) 3_565 3_565 ? Br5 Ag5 Br2 107.512(13) . 3_565 ? Br2 Ag5 Br2 88.42(2) . 3_565 ? Br6 Ag5 Ag2 51.976(14) 3_565 3_565 ? Br5 Ag5 Ag2 137.244(15) . 3_565 ? Br2 Ag5 Ag2 115.432(14) . 3_565 ? Br2 Ag5 Ag2 56.323(12) 3_565 3_565 ? Ag1 Br1 Ag4 76.757(11) . . ? Ag1 Br1 Ag2 71.55(2) . . ? Ag4 Br1 Ag2 72.678(10) . . ? Ag5 Br2 Ag3 132.493(15) . . ? Ag5 Br2 Ag5 91.58(2) . 3_565 ? Ag3 Br2 Ag5 134.297(15) . 3_565 ? Ag5 Br2 Ag2 120.366(14) . . ? Ag3 Br2 Ag2 77.554(10) . . ? Ag5 Br2 Ag2 67.907(14) 3_565 . ? Ag5 Br2 Ag1 73.682(13) . . ? Ag3 Br2 Ag1 75.838(10) . . ? Ag5 Br2 Ag1 113.893(13) 3_565 . ? Ag2 Br2 Ag1 66.55(2) . . ? Ag3 Br3 Ag1 82.822(11) . . ? Ag3 Br3 Ag4 72.65(2) . . ? Ag1 Br3 Ag4 75.196(10) . . ? Ag2 Br4 Ag4 73.514(10) . . ? Ag2 Br4 Ag3 82.038(11) . . ? Ag4 Br4 Ag3 72.86(2) . . ? Ag1 Br5 Ag5 83.302(13) . . ? Ag2 Br6 Ag5 75.793(13) . 3_565 ? C1 N1 Ag3 174.37(12) . . ? C2 N2 C10 110.74(16) . . ? C2 N2 C6 111.24(15) . . ? C10 N2 C6 106.31(15) . . ? C2 N2 C14 106.54(15) . . ? C10 N2 C14 111.35(15) . . ? C6 N2 C14 110.73(16) . . ? C30 N3 C22 111.91(17) . . ? C30 N3 C18 106.42(16) . . ? C22 N3 C18 110.63(17) . . ? C30 N3 C26 111.04(18) . . ? C22 N3 C26 105.78(17) . . ? C18 N3 C26 111.14(17) . . ? N1 C1 Ag4 173.77(17) . 4_565 ? N2 C2 C3 115.73(18) . . ? N2 C2 H2A 108.3 . . ? C3 C2 H2A 108.3 . . ? N2 C2 H2B 108.3 . . ? C3 C2 H2B 108.3 . . ? H2A C2 H2B 107.4 . . ? C2 C3 C4 107.26(19) . . ? C2 C3 H3A 110.3 . . ? C4 C3 H3A 110.3 . . ? C2 C3 H3B 110.3 . . ? C4 C3 H3B 110.3 . . ? H3A C3 H3B 108.5 . . ? C5 C4 C3 110.1(3) . . ? C5 C4 H4A 109.6 . . ? C3 C4 H4A 109.6 . . ? C5 C4 H4B 109.6 . . ? C3 C4 H4B 109.6 . . ? H4A C4 H4B 108.2 . . ? C4 C5 H5A 109.5 . . ? C4 C5 H5B 109.5 . . ? H5A C5 H5B 109.5 . . ? C4 C5 H5C 109.5 . . ? H5A C5 H5C 109.5 . . ? H5B C5 H5C 109.5 . . ? C7 C6 N2 114.39(16) . . ? C7 C6 H6A 108.7 . . ? N2 C6 H6A 108.7 . . ? C7 C6 H6B 108.7 . . ? N2 C6 H6B 108.7 . . ? H6A C6 H6B 107.6 . . ? C6 C7 C8 112.47(17) . . ? C6 C7 H7A 109.1 . . ? C8 C7 H7A 109.1 . . ? C6 C7 H7B 109.1 . . ? C8 C7 H7B 109.1 . . ? H7A C7 H7B 107.8 . . ? C9 C8 C7 114.6(2) . . ? C9 C8 H8A 108.6 . . ? C7 C8 H8A 108.6 . . ? C9 C8 H8B 108.6 . . ? C7 C8 H8B 108.6 . . ? H8A C8 H8B 107.6 . . ? C8 C9 H9A 109.5 . . ? C8 C9 H9B 109.5 . . ? H9A C9 H9B 109.5 . . ? C8 C9 H9C 109.5 . . ? H9A C9 H9C 109.5 . . ? H9B C9 H9C 109.5 . . ? C11 C10 N2 114.58(17) . . ? C11 C10 H10A 108.6 . . ? N2 C10 H10A 108.6 . . ? C11 C10 H10B 108.6 . . ? N2 C10 H10B 108.6 . . ? H10A C10 H10B 107.6 . . ? C12 C11 C10 112.58(19) . . ? C12 C11 H11A 109.1 . . ? C10 C11 H11A 109.1 . . ? C12 C11 H11B 109.1 . . ? C10 C11 H11B 109.1 . . ? H11A C11 H11B 107.8 . . ? C13 C12 C11 114.2(2) . . ? C13 C12 H12A 108.7 . . ? C11 C12 H12A 108.7 . . ? C13 C12 H12B 108.7 . . ? C11 C12 H12B 108.7 . . ? H12A C12 H12B 107.6 . . ? C12 C13 H13A 109.5 . . ? C12 C13 H13B 109.5 . . ? H13A C13 H13B 109.5 . . ? C12 C13 H13C 109.5 . . ? H13A C13 H13C 109.5 . . ? H13B C13 H13C 109.5 . . ? C15 C14 N2 116.34(17) . . ? C15 C14 H14A 108.2 . . ? N2 C14 H14A 108.2 . . ? C15 C14 H14B 108.2 . . ? N2 C14 H14B 108.2 . . ? H14A C14 H14B 107.4 . . ? C16 C15 C14 108.95(18) . . ? C16 C15 H15A 109.9 . . ? C14 C15 H15A 109.9 . . ? C16 C15 H15B 109.9 . . ? C14 C15 H15B 109.9 . . ? H15A C15 H15B 108.3 . . ? C15 C16 C17 111.7(2) . . ? C15 C16 H16A 109.3 . . ? C17 C16 H16A 109.3 . . ? C15 C16 H16B 109.3 . . ? C17 C16 H16B 109.3 . . ? H16A C16 H16B 107.9 . . ? C16 C17 H17A 109.5 . . ? C16 C17 H17B 109.5 . . ? H17A C17 H17B 109.5 . . ? C16 C17 H17C 109.5 . . ? H17A C17 H17C 109.5 . . ? H17B C17 H17C 109.5 . . ? C19 C18 N3 115.35(18) . . ? C19 C18 H18A 108.4 . . ? N3 C18 H18A 108.4 . . ? C19 C18 H18B 108.4 . . ? N3 C18 H18B 108.4 . . ? H18A C18 H18B 107.5 . . ? C18 C19 C20 109.1(2) . . ? C18 C19 H19A 109.9 . . ? C20 C19 H19A 109.9 . . ? C18 C19 H19B 109.9 . . ? C20 C19 H19B 109.9 . . ? H19A C19 H19B 108.3 . . ? C19 C20 C21 112.2(2) . . ? C19 C20 H20A 109.2 . . ? C21 C20 H20A 109.2 . . ? C19 C20 H20B 109.2 . . ? C21 C20 H20B 109.2 . . ? H20A C20 H20B 107.9 . . ? C20 C21 H21A 109.5 . . ? C20 C21 H21B 109.5 . . ? H21A C21 H21B 109.5 . . ? C20 C21 H21C 109.5 . . ? H21A C21 H21C 109.5 . . ? H21B C21 H21C 109.5 . . ? C23 C22 N3 117.09(19) . . ? C23 C22 H22A 108.0 . . ? N3 C22 H22A 108.0 . . ? C23 C22 H22B 108.0 . . ? N3 C22 H22B 108.0 . . ? H22A C22 H22B 107.3 . . ? C22 C23 C24 110.9(2) . . ? C22 C23 H23A 109.5 . . ? C24 C23 H23A 109.5 . . ? C22 C23 H23B 109.5 . . ? C24 C23 H23B 109.5 . . ? H23A C23 H23B 108.1 . . ? C25 C24 C23 115.0(2) . . ? C25 C24 H24A 108.5 . . ? C23 C24 H24A 108.5 . . ? C25 C24 H24B 108.5 . . ? C23 C24 H24B 108.5 . . ? H24A C24 H24B 107.5 . . ? C24 C25 H25A 109.5 . . ? C24 C25 H25B 109.5 . . ? H25A C25 H25B 109.5 . . ? C24 C25 H25C 109.5 . . ? H25A C25 H25C 109.5 . . ? H25B C25 H25C 109.5 . . ? C27 C26 N3 116.2(2) . . ? C27 C26 H26A 108.2 . . ? N3 C26 H26A 108.2 . . ? C27 C26 H26B 108.2 . . ? N3 C26 H26B 108.2 . . ? H26A C26 H26B 107.4 . . ? C26 C27 C28 107.6(2) . . ? C26 C27 H27A 110.2 . . ? C28 C27 H27A 110.2 . . ? C26 C27 H27B 110.2 . . ? C28 C27 H27B 110.2 . . ? H27A C27 H27B 108.5 . . ? C29 C28 C27 111.6(3) . . ? C29 C28 H28A 109.3 . . ? C27 C28 H28A 109.3 . . ? C29 C28 H28B 109.3 . . ? C27 C28 H28B 109.3 . . ? H28A C28 H28B 108.0 . . ? C28 C29 H29A 109.5 . . ? C28 C29 H29B 109.5 . . ? H29A C29 H29B 109.5 . . ? C28 C29 H29C 109.5 . . ? H29A C29 H29C 109.5 . . ? H29B C29 H29C 109.5 . . ? N3 C30 C31 116.3(2) . . ? N3 C30 H30A 108.2 . . ? C31 C30 H30A 108.2 . . ? N3 C30 H30B 108.2 . . ? C31 C30 H30B 108.2 . . ? H30A C30 H30B 107.4 . . ? C30 C31 C32 109.8(2) . . ? C30 C31 H31A 109.7 . . ? C32 C31 H31A 109.7 . . ? C30 C31 H31B 109.7 . . ? C32 C31 H31B 109.7 . . ? H31A C31 H31B 108.2 . . ? C33 C32 C31 118.0(3) . . ? C33 C32 H32A 107.8 . . ? C31 C32 H32A 107.8 . . ? C33 C32 H32B 107.8 . . ? C31 C32 H32B 107.8 . . ? H32A C32 H32B 107.2 . . ? C32 C33 H33A 109.5 . . ? C32 C33 H33B 109.5 . . ? H33A C33 H33B 109.5 . . ? C32 C33 H33C 109.5 . . ? H33A C33 H33C 109.5 . . ? H33B C33 H33C 109.5 . . ? _diffrn_measured_fraction_theta_max 0.997 _diffrn_reflns_theta_full 25.03 _diffrn_measured_fraction_theta_full 0.997 _refine_diff_density_max 1.553 _refine_diff_density_min -0.919 _refine_diff_density_rms 0.114 data_33 _database_code_depnum_ccdc_archive 'CCDC 276316' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C6 H12 Ag2 Cl N3' _chemical_formula_weight 377.38 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' Ag Ag -0.8971 1.1015 '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' _symmetry_cell_setting Orthorhombic _symmetry_space_group_name_H-M Pna2(1) 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' _cell_length_a 8.967(9) _cell_length_b 9.031(8) _cell_length_c 13.328(13) _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 90.00 _cell_volume 1079.3(18) _cell_formula_units_Z 4 _cell_measurement_temperature 293(2) _cell_measurement_reflns_used 1415 _cell_measurement_theta_min 3.0585 _cell_measurement_theta_max 27.4835 _exptl_crystal_description Prism _exptl_crystal_colour Orange _exptl_crystal_size_max 0.12 _exptl_crystal_size_mid 0.12 _exptl_crystal_size_min 0.08 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 2.322 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 720 _exptl_absorpt_coefficient_mu 3.829 _exptl_absorpt_correction_type Multi-scan _exptl_absorpt_correction_T_min 0.8152 _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 'rotating-anode generator' _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 6661 _diffrn_reflns_av_R_equivalents 0.0604 _diffrn_reflns_av_sigmaI/netI 0.0596 _diffrn_reflns_limit_h_min -10 _diffrn_reflns_limit_h_max 10 _diffrn_reflns_limit_k_min -9 _diffrn_reflns_limit_k_max 10 _diffrn_reflns_limit_l_min -14 _diffrn_reflns_limit_l_max 15 _diffrn_reflns_theta_min 3.06 _diffrn_reflns_theta_max 25.02 _reflns_number_total 1806 _reflns_number_gt 1445 _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^)+(0.1480P)^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_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881' _refine_ls_abs_structure_Flack 0.0(5) _refine_ls_number_reflns 1806 _refine_ls_number_parameters 110 _refine_ls_number_restraints 1 _refine_ls_R_factor_all 0.0880 _refine_ls_R_factor_gt 0.0679 _refine_ls_wR_factor_ref 0.2199 _refine_ls_wR_factor_gt 0.2009 _refine_ls_goodness_of_fit_ref 1.001 _refine_ls_restrained_S_all 1.001 _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 0.58827(5) 0.57546(5) 0.75684(2) 0.05411(14) Uani 1 1 d . . . Ag2 Ag 0.37587(7) 0.43080(5) 0.64046(5) 0.06432(15) Uani 1 1 d . . . Cl1 Cl 0.59242(16) 0.49633(13) 0.95503(14) 0.0468(4) Uani 1 1 d . . . N1 N 0.7671(5) 0.7556(4) 0.7401(3) 0.0387(12) Uani 1 1 d . . . N2 N 0.2343(7) 0.2350(5) 0.6725(4) 0.0598(16) Uani 1 1 d . . . N11 N 0.9532(4) 0.5414(4) 0.4558(4) 0.0306(10) Uani 1 1 d . . . C1 C 0.8478(6) 0.8440(5) 0.7282(4) 0.0370(15) Uani 1 1 d . . . C2 C 0.1673(6) 0.1359(5) 0.6885(4) 0.0472(16) Uani 1 1 d . . . C11 C 0.7877(7) 0.5702(6) 0.4568(7) 0.068(2) Uani 1 1 d . . . H11A H 0.7699 0.6749 0.4531 0.102 Uiso 1 1 calc R . . H11B H 0.7455 0.5319 0.5177 0.102 Uiso 1 1 calc R . . H11C H 0.7422 0.5222 0.4003 0.102 Uiso 1 1 calc R . . C13 C 1.0207(7) 0.6014(6) 0.3610(4) 0.0431(16) Uani 1 1 d . . . H13A H 1.0013 0.7058 0.3565 0.065 Uiso 1 1 calc R . . H13B H 0.9774 0.5522 0.3042 0.065 Uiso 1 1 calc R . . H13C H 1.1264 0.5847 0.3616 0.065 Uiso 1 1 calc R . . C14 C 0.9852(9) 0.3802(6) 0.4579(6) 0.065(2) Uani 1 1 d . . . H14A H 0.9425 0.3374 0.5172 0.098 Uiso 1 1 calc R . . H14B H 1.0911 0.3648 0.4582 0.098 Uiso 1 1 calc R . . H14C H 0.9427 0.3341 0.3996 0.098 Uiso 1 1 calc R . . C15 C 1.0175(6) 0.6152(7) 0.5417(6) 0.059(2) Uani 1 1 d . . . H15A H 0.9972 0.7194 0.5377 0.088 Uiso 1 1 calc R . . H15B H 1.1233 0.5994 0.5423 0.088 Uiso 1 1 calc R . . H15C H 0.9746 0.5759 0.6020 0.088 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 0.04509(19) 0.0481(2) 0.0692(3) 0.0025(2) 0.0004(3) -0.00239(19) Ag2 0.0790(3) 0.0523(2) 0.0617(3) 0.0065(3) -0.0003(3) -0.0225(2) Cl1 0.0493(7) 0.0446(6) 0.0465(7) 0.0018(8) -0.0049(7) -0.0059(6) N1 0.040(2) 0.0378(19) 0.038(2) 0.0127(18) 0.011(2) -0.0130(18) N2 0.085(4) 0.053(2) 0.042(2) -0.010(2) -0.022(3) 0.002(3) N11 0.0195(17) 0.0260(15) 0.046(2) -0.004(2) -0.004(2) -0.0007(15) C1 0.039(2) 0.016(2) 0.056(3) 0.005(2) -0.010(2) 0.006(2) C2 0.049(3) 0.036(2) 0.056(3) -0.026(2) 0.027(3) -0.024(2) C11 0.022(3) 0.069(4) 0.113(6) -0.011(4) 0.002(3) 0.011(2) C13 0.064(3) 0.038(3) 0.028(3) 0.009(2) 0.015(3) 0.005(3) C14 0.090(5) 0.032(2) 0.074(4) 0.009(3) -0.020(4) 0.011(3) C15 0.022(2) 0.082(4) 0.072(4) -0.004(4) 0.001(3) 0.005(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 Ag1 C2 2.230(5) 3 ? Ag1 N1 2.295(4) . ? Ag1 C1 2.307(6) 3_465 ? Ag1 Cl1 2.737(3) . ? Ag1 Ag2 2.7821(18) . ? Ag2 N2 2.218(5) . ? Ag2 C1 2.360(5) 3_465 ? Ag2 Cl1 2.573(3) 2_664 ? Cl1 Ag2 2.573(3) 2_665 ? N1 C1 1.089(6) . ? N2 C2 1.100(7) . ? N11 C15 1.444(8) . ? N11 C14 1.484(6) . ? N11 C13 1.503(7) . ? N11 C11 1.506(7) . ? C1 Ag1 2.307(5) 3_565 ? C1 Ag2 2.360(5) 3_565 ? C2 Ag1 2.230(5) 3_455 ? C11 H11A 0.9600 . ? C11 H11B 0.9600 . ? C11 H11C 0.9600 . ? C13 H13A 0.9600 . ? C13 H13B 0.9600 . ? C13 H13C 0.9600 . ? C14 H14A 0.9600 . ? C14 H14B 0.9600 . ? C14 H14C 0.9600 . ? C15 H15A 0.9600 . ? C15 H15B 0.9600 . ? C15 H15C 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 C2 Ag1 N1 110.19(18) 3 . ? C2 Ag1 C1 119.95(19) 3 3_465 ? N1 Ag1 C1 114.41(16) . 3_465 ? C2 Ag1 Cl1 99.57(15) 3 . ? N1 Ag1 Cl1 105.62(11) . . ? C1 Ag1 Cl1 104.75(14) 3_465 . ? C2 Ag1 Ag2 65.66(15) 3 . ? N1 Ag1 Ag2 139.20(11) . . ? C1 Ag1 Ag2 54.29(13) 3_465 . ? Cl1 Ag1 Ag2 115.14(5) . . ? N2 Ag2 C1 122.1(2) . 3_465 ? N2 Ag2 Cl1 116.86(14) . 2_664 ? C1 Ag2 Cl1 105.51(14) 3_465 2_664 ? N2 Ag2 Ag1 131.22(15) . . ? C1 Ag2 Ag1 52.54(13) 3_465 . ? Cl1 Ag2 Ag1 109.86(6) 2_664 . ? Ag2 Cl1 Ag1 149.51(6) 2_665 . ? C1 N1 Ag1 176.3(4) . . ? C2 N2 Ag2 178.2(5) . . ? C15 N11 C14 111.2(5) . . ? C15 N11 C13 109.8(4) . . ? C14 N11 C13 107.0(5) . . ? C15 N11 C11 107.8(5) . . ? C14 N11 C11 111.1(4) . . ? C13 N11 C11 110.0(5) . . ? N1 C1 Ag1 145.9(4) . 3_565 ? N1 C1 Ag2 140.8(4) . 3_565 ? Ag1 C1 Ag2 73.17(14) 3_565 3_565 ? N2 C2 Ag1 161.8(5) . 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 C13 H13A 109.5 . . ? N11 C13 H13B 109.5 . . ? H13A C13 H13B 109.5 . . ? N11 C13 H13C 109.5 . . ? H13A C13 H13C 109.5 . . ? H13B C13 H13C 109.5 . . ? N11 C14 H14A 109.5 . . ? N11 C14 H14B 109.5 . . ? H14A C14 H14B 109.5 . . ? N11 C14 H14C 109.5 . . ? H14A C14 H14C 109.5 . . ? H14B C14 H14C 109.5 . . ? N11 C15 H15A 109.5 . . ? N11 C15 H15B 109.5 . . ? H15A C15 H15B 109.5 . . ? N11 C15 H15C 109.5 . . ? H15A C15 H15C 109.5 . . ? H15B C15 H15C 109.5 . . ? _diffrn_measured_fraction_theta_max 0.999 _diffrn_reflns_theta_full 25.02 _diffrn_measured_fraction_theta_full 0.999 _refine_diff_density_max 1.114 _refine_diff_density_min -0.835 _refine_diff_density_rms 0.151