Supplementary Material (ESI) for Dalton Transactions This journal is © The Royal Society of Chemistry 2005 data_global _journal_name_full 'Dalton Trans.' _journal_coden_Cambridge 0222 _publ_contact_author_name 'Peter G. Jones' _publ_contact_author_address ; Peter G. Jones Institut fur Anorganische und Analytische Chemie Technische Universitat Braunschweig Postfach 3329 38023 Braunschweig Germany ; _publ_contact_author_phone '049 531 391-5382' _publ_contact_author_fax '049 531 391-5387' _publ_contact_author_email p.jones@tu-bs.de #============================================================================== # 3. TITLE AND AUTHOR LIST _publ_section_title ; New stoichiometries from an old system: amine complexes of silver chloride ; loop_ _publ_author_name _publ_author_address P.G.Jones ; Institut fur Anorganische und Analytische Chemie Technische Universitat Braunschweig Postfach 3329 38023 Braunschweig Germany ; C.Wolper ; Institut fur Anorganische und Analytische Chemie Technische Universitat Braunschweig Postfach 3329 38023 Braunschweig Germany ; #============================================================================= # cif data for "bonham" (compound 1) #============================================================================= data_bonham5 _database_code_depnum_ccdc_archive 'CCDC 265958' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C24 H52 Ag3 Cl3 N4' _chemical_formula_weight 826.66 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' 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' _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 10.2950(12) _cell_length_b 11.6318(14) _cell_length_c 26.616(3) _cell_angle_alpha 93.265(4) _cell_angle_beta 91.424(4) _cell_angle_gamma 99.097(4) _cell_volume 3140.2(6) _cell_formula_units_Z 4 _cell_measurement_temperature 133(2) _cell_measurement_reflns_used 6646 _cell_measurement_theta_min 2.5 _cell_measurement_theta_max 30.4 _exptl_crystal_description needle _exptl_crystal_colour colourless _exptl_crystal_size_max 0.46 _exptl_crystal_size_mid 0.20 _exptl_crystal_size_min 0.09 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.749 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1664 _exptl_absorpt_coefficient_mu 2.127 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.5722 _exptl_absorpt_correction_T_max 0.8316 _exptl_absorpt_process_details TWINABS _exptl_special_details ; The crystal was twinnned by 180 degree rotation about b. Because of different handling of overlapped and non-overlapped reflections, reflection numbers should be interpreted with caution. During the TWINABS procedure, equivalent reflections (including Friedel opposites) were merged. ; _diffrn_ambient_temperature 133(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 'Bruker SMART 1000 CCD' _diffrn_measurement_method '\w & \f scans' _diffrn_detector_area_resol_mean 8.192 _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 22152 _diffrn_reflns_av_R_equivalents 0.0000 _diffrn_reflns_av_sigmaI/netI 0.0657 _diffrn_reflns_limit_h_min -14 _diffrn_reflns_limit_h_max 14 _diffrn_reflns_limit_k_min -16 _diffrn_reflns_limit_k_max 16 _diffrn_reflns_limit_l_min 0 _diffrn_reflns_limit_l_max 37 _diffrn_reflns_theta_min 0.77 _diffrn_reflns_theta_max 30.63 _reflns_number_total 22152 _reflns_number_gt 15083 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'BRUKER SMART' _computing_cell_refinement 'BRUKER SAINT' _computing_data_reduction 'BRUKER SAINT' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'SIEMENS XP' _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. The structure was refined as a twin (HKLF 5) with scale factor 0.242(1) ; _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^)+(0.0481P)^2^+4.3760P] 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 riding _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 22152 _refine_ls_number_parameters 614 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0786 _refine_ls_R_factor_gt 0.0454 _refine_ls_wR_factor_ref 0.1211 _refine_ls_wR_factor_gt 0.1123 _refine_ls_goodness_of_fit_ref 1.059 _refine_ls_restrained_S_all 1.059 _refine_ls_shift/su_max 0.001 _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 Ag14 Ag 0.14274(4) 0.66047(4) 0.245452(14) 0.02579(10) Uani 1 1 d . . . Cl11 Cl 0.46495(11) -0.03874(11) 0.25492(5) 0.0237(3) Uani 1 1 d . . . Ag13 Ag 0.27138(4) 0.42777(4) 0.213144(15) 0.02732(10) Uani 1 1 d . . . Cl13 Cl 0.48191(11) 0.47207(11) 0.25782(5) 0.0237(3) Uani 1 1 d . . . Ag12 Ag 0.15170(4) 0.16326(4) 0.243061(14) 0.02613(10) Uani 1 1 d . . . Cl14 Cl -0.02183(11) 0.62695(10) 0.17938(4) 0.0206(2) Uani 1 1 d . . . Ag11 Ag 0.26072(4) -0.07012(4) 0.208274(15) 0.02540(10) Uani 1 1 d . . . Cl12 Cl -0.02645(11) 0.13839(10) 0.18175(4) 0.0208(2) Uani 1 1 d . . . Ag22 Ag -0.12622(4) 0.74022(4) 0.274064(14) 0.02493(10) Uani 1 1 d . . . Cl22 Cl 0.04649(11) 0.91489(11) 0.27803(4) 0.0231(3) Uani 1 1 d . . . Ag21 Ag -0.12388(4) 0.26528(3) 0.264137(14) 0.02422(9) Uani 1 1 d . . . Cl21 Cl 0.08967(11) 0.41245(11) 0.28911(5) 0.0248(3) Uani 1 1 d . . . N10 N -0.1572(4) 0.5704(3) 0.31574(14) 0.0219(9) Uani 1 1 d . . . H10A H -0.2441 0.5376 0.3102 0.026 Uiso 1 1 calc R . . H10B H -0.1081 0.5207 0.2997 0.026 Uiso 1 1 calc R . . C11 C -0.1281(5) 0.5679(4) 0.37057(19) 0.0239(11) Uani 1 1 d . . . H11 H -0.0302 0.5813 0.3758 0.029 Uiso 1 1 calc R . . C12 C -0.1807(7) 0.4515(5) 0.3915(2) 0.0458(17) Uani 1 1 d . . . H12A H -0.1398 0.3895 0.3740 0.055 Uiso 1 1 calc R . . H12B H -0.2769 0.4334 0.3846 0.055 Uiso 1 1 calc R . . C13 C -0.1530(8) 0.4511(6) 0.4479(2) 0.056(2) Uani 1 1 d . . . H13A H -0.1922 0.3748 0.4600 0.067 Uiso 1 1 calc R . . H13B H -0.0567 0.4617 0.4547 0.067 Uiso 1 1 calc R . . C14 C -0.2093(6) 0.5473(6) 0.4761(2) 0.0428(16) Uani 1 1 d . . . H14A H -0.1857 0.5481 0.5124 0.051 Uiso 1 1 calc R . . H14B H -0.3065 0.5323 0.4722 0.051 Uiso 1 1 calc R . . C15 C -0.1571(5) 0.6647(5) 0.45651(19) 0.0322(13) Uani 1 1 d . . . H15A H -0.0616 0.6843 0.4648 0.039 Uiso 1 1 calc R . . H15B H -0.2011 0.7252 0.4735 0.039 Uiso 1 1 calc R . . C16 C -0.1800(5) 0.6657(5) 0.39962(18) 0.0276(12) Uani 1 1 d . . . H16A H -0.2756 0.6592 0.3920 0.033 Uiso 1 1 calc R . . H16B H -0.1365 0.7413 0.3881 0.033 Uiso 1 1 calc R . . N20 N 0.3199(4) 0.6935(3) 0.29273(14) 0.0199(9) Uani 1 1 d . . . H20A H 0.3770 0.6463 0.2804 0.024 Uiso 1 1 calc R . . H20B H 0.3588 0.7695 0.2895 0.024 Uiso 1 1 calc R . . C21 C 0.3055(5) 0.6755(4) 0.34756(17) 0.0206(11) Uani 1 1 d . . . H21 H 0.2551 0.5957 0.3511 0.025 Uiso 1 1 calc R . . C22 C 0.4393(5) 0.6831(5) 0.3744(2) 0.0298(13) Uani 1 1 d . . . H22A H 0.4937 0.7590 0.3686 0.036 Uiso 1 1 calc R . . H22B H 0.4848 0.6205 0.3602 0.036 Uiso 1 1 calc R . . C23 C 0.4260(5) 0.6711(5) 0.4309(2) 0.0378(15) Uani 1 1 d . . . H23A H 0.3796 0.5921 0.4369 0.045 Uiso 1 1 calc R . . H23B H 0.5148 0.6804 0.4473 0.045 Uiso 1 1 calc R . . C24 C 0.3512(5) 0.7611(6) 0.4543(2) 0.0411(16) Uani 1 1 d . . . H24A H 0.4010 0.8402 0.4511 0.049 Uiso 1 1 calc R . . H24B H 0.3404 0.7488 0.4906 0.049 Uiso 1 1 calc R . . C25 C 0.2158(5) 0.7506(6) 0.4277(2) 0.0438(16) Uani 1 1 d . . . H25A H 0.1638 0.6735 0.4334 0.053 Uiso 1 1 calc R . . H25B H 0.1683 0.8114 0.4424 0.053 Uiso 1 1 calc R . . C26 C 0.2276(5) 0.7640(5) 0.3710(2) 0.0309(13) Uani 1 1 d . . . H26A H 0.1386 0.7529 0.3548 0.037 Uiso 1 1 calc R . . H26B H 0.2719 0.8437 0.3652 0.037 Uiso 1 1 calc R . . N30 N 0.1250(4) 0.3942(4) 0.15096(14) 0.0207(9) Uani 1 1 d . . . H30A H 0.0639 0.3320 0.1591 0.025 Uiso 1 1 calc R . . H30B H 0.0822 0.4578 0.1509 0.025 Uiso 1 1 calc R . . C31 C 0.1615(4) 0.3692(4) 0.09785(17) 0.0172(10) Uani 1 1 d . . . H31 H 0.1913 0.2914 0.0954 0.021 Uiso 1 1 calc R . . C32 C 0.2748(4) 0.4614(4) 0.08405(17) 0.0199(10) Uani 1 1 d . . . H32A H 0.2490 0.5396 0.0889 0.024 Uiso 1 1 calc R . . H32B H 0.3521 0.4590 0.1066 0.024 Uiso 1 1 calc R . . C33 C 0.3119(4) 0.4415(5) 0.02977(18) 0.0241(11) Uani 1 1 d . . . H33A H 0.3455 0.3664 0.0257 0.029 Uiso 1 1 calc R . . H33B H 0.3833 0.5044 0.0215 0.029 Uiso 1 1 calc R . . C34 C 0.1936(5) 0.4394(4) -0.00676(18) 0.0240(11) Uani 1 1 d . . . H34A H 0.1658 0.5172 -0.0054 0.029 Uiso 1 1 calc R . . H34B H 0.2193 0.4214 -0.0416 0.029 Uiso 1 1 calc R . . C35 C 0.0800(5) 0.3486(4) 0.00695(18) 0.0248(11) Uani 1 1 d . . . H35A H 0.1042 0.2700 0.0011 0.030 Uiso 1 1 calc R . . H35B H 0.0025 0.3531 -0.0152 0.030 Uiso 1 1 calc R . . C36 C 0.0435(4) 0.3654(4) 0.06174(18) 0.0229(11) Uani 1 1 d . . . H36A H 0.0073 0.4391 0.0665 0.027 Uiso 1 1 calc R . . H36B H -0.0260 0.3006 0.0697 0.027 Uiso 1 1 calc R . . N40 N 0.1021(4) -0.1013(3) 0.15106(14) 0.0183(8) Uani 1 1 d . . . H40A H 0.0535 -0.1729 0.1562 0.022 Uiso 1 1 calc R . . H40B H 0.0483 -0.0466 0.1577 0.022 Uiso 1 1 calc R . . C41 C 0.1292(4) -0.1003(4) 0.09648(17) 0.0194(10) Uani 1 1 d . . . H41 H 0.0460 -0.1331 0.0770 0.023 Uiso 1 1 calc R . . C42 C 0.2320(5) -0.1770(4) 0.08402(18) 0.0229(11) Uani 1 1 d . . . H42A H 0.1981 -0.2582 0.0919 0.028 Uiso 1 1 calc R . . H42B H 0.3124 -0.1497 0.1053 0.028 Uiso 1 1 calc R . . C43 C 0.2671(5) -0.1747(4) 0.02889(19) 0.0275(12) Uani 1 1 d . . . H43A H 0.1897 -0.2113 0.0076 0.033 Uiso 1 1 calc R . . H43B H 0.3391 -0.2205 0.0228 0.033 Uiso 1 1 calc R . . C44 C 0.3104(5) -0.0495(5) 0.0143(2) 0.0292(12) Uani 1 1 d . . . H44A H 0.3939 -0.0162 0.0326 0.035 Uiso 1 1 calc R . . H44B H 0.3262 -0.0496 -0.0223 0.035 Uiso 1 1 calc R . . C45 C 0.2068(5) 0.0253(5) 0.0267(2) 0.0344(14) Uani 1 1 d . . . H45A H 0.1264 -0.0030 0.0055 0.041 Uiso 1 1 calc R . . H45B H 0.2393 0.1067 0.0187 0.041 Uiso 1 1 calc R . . C46 C 0.1724(5) 0.0229(5) 0.08201(19) 0.0272(12) Uani 1 1 d . . . H46A H 0.2502 0.0591 0.1032 0.033 Uiso 1 1 calc R . . H46B H 0.1008 0.0690 0.0883 0.033 Uiso 1 1 calc R . . N50 N 0.3353(4) 0.2038(4) 0.28690(16) 0.0284(10) Uani 1 1 d . . . H50A H 0.3849 0.1461 0.2795 0.034 Uiso 1 1 calc R . . H50B H 0.3810 0.2725 0.2767 0.034 Uiso 1 1 calc R . . C51 C 0.3233(6) 0.2157(6) 0.3431(2) 0.0421(16) Uani 1 1 d . . . H51 H 0.2488 0.2588 0.3508 0.051 Uiso 1 1 calc R . . C52 C 0.4490(8) 0.2830(7) 0.3686(3) 0.074(3) Uani 1 1 d . . . H52A H 0.4667 0.3620 0.3558 0.089 Uiso 1 1 calc R . . H52B H 0.5240 0.2426 0.3601 0.089 Uiso 1 1 calc R . . C53 C 0.4375(9) 0.2933(7) 0.4257(3) 0.079(3) Uani 1 1 d . . . H53A H 0.5220 0.3331 0.4415 0.094 Uiso 1 1 calc R . . H53B H 0.3685 0.3406 0.4345 0.094 Uiso 1 1 calc R . . C54 C 0.4034(6) 0.1746(6) 0.4454(2) 0.0512(18) Uani 1 1 d . . . H54A H 0.3903 0.1830 0.4820 0.061 Uiso 1 1 calc R . . H54B H 0.4780 0.1314 0.4402 0.061 Uiso 1 1 calc R . . C55 C 0.2816(8) 0.1053(8) 0.4202(2) 0.077(3) Uani 1 1 d . . . H55A H 0.2043 0.1422 0.4292 0.093 Uiso 1 1 calc R . . H55B H 0.2678 0.0254 0.4322 0.093 Uiso 1 1 calc R . . C56 C 0.2943(7) 0.0992(6) 0.3626(2) 0.059(2) Uani 1 1 d . . . H56A H 0.3655 0.0545 0.3536 0.071 Uiso 1 1 calc R . . H56B H 0.2111 0.0572 0.3466 0.071 Uiso 1 1 calc R . . N60 N -0.3349(4) 0.7420(4) 0.23809(15) 0.0219(9) Uani 1 1 d . . . H60A H -0.3919 0.6787 0.2479 0.026 Uiso 1 1 calc R . . H60B H -0.3654 0.8084 0.2498 0.026 Uiso 1 1 calc R . . C61 C -0.3335(4) 0.7383(4) 0.18184(18) 0.0201(10) Uani 1 1 d . . . H61 H -0.2812 0.6767 0.1705 0.024 Uiso 1 1 calc R . . C62 C -0.2627(4) 0.8550(4) 0.16530(17) 0.0191(10) Uani 1 1 d . . . H62A H -0.3127 0.9179 0.1757 0.023 Uiso 1 1 calc R . . H62B H -0.1741 0.8730 0.1819 0.023 Uiso 1 1 calc R . . C63 C -0.2500(5) 0.8501(5) 0.1083(2) 0.0285(12) Uani 1 1 d . . . H63A H -0.1939 0.7916 0.0982 0.034 Uiso 1 1 calc R . . H63B H -0.2071 0.9270 0.0979 0.034 Uiso 1 1 calc R . . C64 C -0.3852(5) 0.8177(4) 0.08153(19) 0.0250(11) Uani 1 1 d . . . H64A H -0.3741 0.8101 0.0447 0.030 Uiso 1 1 calc R . . H64B H -0.4377 0.8808 0.0886 0.030 Uiso 1 1 calc R . . C65 C -0.4591(4) 0.7027(4) 0.09903(18) 0.0220(11) Uani 1 1 d . . . H65A H -0.5483 0.6868 0.0829 0.026 Uiso 1 1 calc R . . H65B H -0.4119 0.6380 0.0884 0.026 Uiso 1 1 calc R . . C66 C -0.4701(4) 0.7081(4) 0.15617(17) 0.0187(10) Uani 1 1 d . . . H66A H -0.5141 0.6319 0.1668 0.022 Uiso 1 1 calc R . . H66B H -0.5242 0.7680 0.1666 0.022 Uiso 1 1 calc R . . N70 N -0.2312(4) 0.3807(3) 0.21587(13) 0.0170(8) Uani 1 1 d . . . H70A H -0.3010 0.4015 0.2332 0.020 Uiso 1 1 calc R . . H70B H -0.1746 0.4480 0.2103 0.020 Uiso 1 1 calc R . . C71 C -0.2805(4) 0.3215(4) 0.16670(16) 0.0162(10) Uani 1 1 d . . . H71 H -0.2044 0.2944 0.1496 0.019 Uiso 1 1 calc R . . C72 C -0.3818(5) 0.2143(4) 0.17509(18) 0.0227(11) Uani 1 1 d . . . H72A H -0.3412 0.1615 0.1963 0.027 Uiso 1 1 calc R . . H72B H -0.4564 0.2388 0.1934 0.027 Uiso 1 1 calc R . . C73 C -0.4326(5) 0.1495(4) 0.1266(2) 0.0284(12) Uani 1 1 d . . . H73A H -0.5031 0.0847 0.1336 0.034 Uiso 1 1 calc R . . H73B H -0.3605 0.1154 0.1105 0.034 Uiso 1 1 calc R . . C74 C -0.4875(5) 0.2302(4) 0.08986(19) 0.0265(12) Uani 1 1 d . . . H74A H -0.5118 0.1865 0.0571 0.032 Uiso 1 1 calc R . . H74B H -0.5680 0.2548 0.1036 0.032 Uiso 1 1 calc R . . C75 C -0.3867(5) 0.3374(4) 0.08197(18) 0.0232(11) Uani 1 1 d . . . H75A H -0.4268 0.3904 0.0607 0.028 Uiso 1 1 calc R . . H75B H -0.3112 0.3135 0.0640 0.028 Uiso 1 1 calc R . . C76 C -0.3374(4) 0.4023(4) 0.13226(17) 0.0179(10) Uani 1 1 d . . . H76A H -0.2690 0.4695 0.1261 0.021 Uiso 1 1 calc R . . H76B H -0.4113 0.4326 0.1488 0.021 Uiso 1 1 calc R . . N80 N -0.1993(4) 0.0949(3) 0.29715(15) 0.0228(9) Uani 1 1 d . . . H80A H -0.2804 0.0673 0.2820 0.027 Uiso 1 1 calc R . . H80B H -0.1442 0.0433 0.2874 0.027 Uiso 1 1 calc R . . C81 C -0.2143(5) 0.0883(4) 0.35232(18) 0.0229(11) Uani 1 1 d . . . H81 H -0.2762 0.1424 0.3632 0.028 Uiso 1 1 calc R . . C82 C -0.2740(5) -0.0348(5) 0.3655(2) 0.0295(13) Uani 1 1 d . . . H82A H -0.3628 -0.0560 0.3493 0.035 Uiso 1 1 calc R . . H82B H -0.2186 -0.0911 0.3522 0.035 Uiso 1 1 calc R . . C83 C -0.2838(6) -0.0429(5) 0.4225(2) 0.0366(14) Uani 1 1 d . . . H83A H -0.3486 0.0054 0.4350 0.044 Uiso 1 1 calc R . . H83B H -0.3159 -0.1248 0.4299 0.044 Uiso 1 1 calc R . . C84 C -0.1517(6) -0.0018(5) 0.4497(2) 0.0397(15) Uani 1 1 d . . . H84A H -0.0892 -0.0550 0.4399 0.048 Uiso 1 1 calc R . . H84B H -0.1626 -0.0039 0.4865 0.048 Uiso 1 1 calc R . . C85 C -0.0957(6) 0.1227(5) 0.4367(2) 0.0384(15) Uani 1 1 d . . . H85A H -0.1546 0.1769 0.4491 0.046 Uiso 1 1 calc R . . H85B H -0.0083 0.1469 0.4538 0.046 Uiso 1 1 calc R . . C86 C -0.0825(5) 0.1299(5) 0.37978(19) 0.0295(12) Uani 1 1 d . . . H86A H -0.0500 0.2116 0.3721 0.035 Uiso 1 1 calc R . . H86B H -0.0175 0.0812 0.3679 0.035 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 Ag14 0.0208(2) 0.0350(2) 0.02146(19) 0.00023(17) -0.00327(15) 0.00504(17) Cl11 0.0199(6) 0.0249(7) 0.0265(6) -0.0006(5) -0.0006(5) 0.0055(5) Ag13 0.0318(2) 0.0257(2) 0.0238(2) 0.00180(17) -0.00541(17) 0.00353(17) Cl13 0.0197(6) 0.0241(7) 0.0274(6) 0.0013(5) 0.0037(5) 0.0035(5) Ag12 0.0252(2) 0.0289(2) 0.0247(2) -0.00172(17) -0.00487(16) 0.00758(17) Cl14 0.0191(6) 0.0193(6) 0.0234(6) 0.0018(5) -0.0023(5) 0.0036(5) Ag11 0.0270(2) 0.0253(2) 0.0243(2) -0.00135(17) -0.00416(16) 0.00696(17) Cl12 0.0222(6) 0.0188(6) 0.0220(6) -0.0001(5) -0.0015(5) 0.0063(5) Ag22 0.0242(2) 0.0281(2) 0.02232(19) 0.00233(16) 0.00095(16) 0.00349(16) Cl22 0.0220(6) 0.0250(7) 0.0221(6) 0.0028(5) 0.0033(5) 0.0028(5) Ag21 0.0329(2) 0.0223(2) 0.01802(18) 0.00381(16) 0.00109(16) 0.00512(17) Cl21 0.0207(6) 0.0238(7) 0.0289(6) 0.0000(5) 0.0052(5) 0.0007(5) N10 0.023(2) 0.024(2) 0.019(2) -0.0035(17) 0.0039(17) 0.0038(17) C11 0.025(3) 0.023(3) 0.025(3) 0.008(2) 0.004(2) 0.004(2) C12 0.074(5) 0.026(3) 0.040(4) 0.001(3) 0.021(3) 0.014(3) C13 0.104(6) 0.037(4) 0.036(4) 0.021(3) 0.026(4) 0.033(4) C14 0.050(4) 0.053(4) 0.029(3) 0.012(3) 0.014(3) 0.014(3) C15 0.037(3) 0.039(4) 0.022(3) 0.000(2) 0.001(2) 0.010(3) C16 0.034(3) 0.028(3) 0.022(3) 0.004(2) 0.001(2) 0.007(2) N20 0.017(2) 0.015(2) 0.028(2) 0.0021(18) 0.0001(17) 0.0024(16) C21 0.022(3) 0.025(3) 0.015(2) 0.005(2) -0.0019(19) 0.003(2) C22 0.021(3) 0.027(3) 0.042(3) -0.002(2) -0.008(2) 0.007(2) C23 0.031(3) 0.052(4) 0.028(3) 0.013(3) -0.008(3) 0.000(3) C24 0.027(3) 0.069(5) 0.026(3) 0.003(3) -0.002(2) 0.004(3) C25 0.027(3) 0.079(5) 0.028(3) 0.004(3) 0.005(3) 0.013(3) C26 0.023(3) 0.038(4) 0.033(3) -0.001(3) 0.000(2) 0.011(2) N30 0.023(2) 0.019(2) 0.021(2) 0.0049(17) 0.0027(17) 0.0037(17) C31 0.020(2) 0.012(2) 0.019(2) 0.0017(18) -0.0013(19) 0.0005(18) C32 0.018(2) 0.019(3) 0.023(2) 0.002(2) 0.000(2) 0.0011(19) C33 0.019(3) 0.027(3) 0.026(3) 0.007(2) 0.002(2) 0.001(2) C34 0.025(3) 0.029(3) 0.019(2) 0.003(2) 0.002(2) 0.006(2) C35 0.025(3) 0.029(3) 0.019(2) -0.002(2) -0.003(2) 0.003(2) C36 0.015(2) 0.026(3) 0.025(3) 0.000(2) -0.003(2) -0.003(2) N40 0.020(2) 0.017(2) 0.0180(19) 0.0032(17) 0.0065(16) 0.0032(16) C41 0.017(2) 0.022(3) 0.021(2) 0.002(2) 0.0014(19) 0.0051(19) C42 0.029(3) 0.022(3) 0.020(2) 0.002(2) 0.004(2) 0.011(2) C43 0.029(3) 0.028(3) 0.026(3) -0.002(2) 0.004(2) 0.007(2) C44 0.032(3) 0.032(3) 0.024(3) 0.001(2) 0.011(2) 0.003(2) C45 0.040(3) 0.036(4) 0.032(3) 0.015(3) 0.016(3) 0.015(3) C46 0.031(3) 0.026(3) 0.028(3) 0.009(2) 0.014(2) 0.007(2) N50 0.023(2) 0.019(2) 0.041(3) 0.003(2) -0.005(2) 0.0000(18) C51 0.045(4) 0.052(4) 0.031(3) -0.007(3) -0.016(3) 0.019(3) C52 0.085(6) 0.073(6) 0.049(4) 0.027(4) -0.032(4) -0.039(4) C53 0.111(7) 0.062(5) 0.048(5) 0.003(4) -0.048(5) -0.024(5) C54 0.049(4) 0.065(5) 0.036(4) 0.008(3) -0.003(3) -0.002(3) C55 0.076(5) 0.109(7) 0.030(4) -0.007(4) 0.007(4) -0.031(5) C56 0.064(5) 0.071(5) 0.030(3) -0.008(3) -0.002(3) -0.025(4) N60 0.018(2) 0.019(2) 0.030(2) 0.0063(19) 0.0029(17) 0.0027(17) C61 0.015(2) 0.017(3) 0.028(3) 0.005(2) 0.000(2) 0.0034(19) C62 0.018(2) 0.017(3) 0.021(2) 0.004(2) 0.0015(19) 0.0021(19) C63 0.020(3) 0.029(3) 0.035(3) 0.010(2) 0.007(2) -0.001(2) C64 0.025(3) 0.026(3) 0.024(3) 0.005(2) 0.005(2) 0.000(2) C65 0.017(2) 0.020(3) 0.029(3) 0.003(2) 0.001(2) 0.0013(19) C66 0.013(2) 0.021(3) 0.023(2) 0.004(2) 0.0022(18) 0.0010(19) N70 0.019(2) 0.018(2) 0.0132(18) 0.0003(16) 0.0037(15) 0.0010(16) C71 0.021(2) 0.017(3) 0.012(2) -0.0009(18) 0.0024(18) 0.0048(18) C72 0.026(3) 0.019(3) 0.024(2) 0.002(2) -0.002(2) 0.004(2) C73 0.035(3) 0.017(3) 0.031(3) 0.001(2) -0.006(2) 0.000(2) C74 0.027(3) 0.027(3) 0.024(3) -0.002(2) -0.007(2) 0.001(2) C75 0.027(3) 0.021(3) 0.021(2) 0.000(2) -0.004(2) 0.005(2) C76 0.017(2) 0.016(3) 0.020(2) 0.0037(19) -0.0001(19) 0.0011(18) N80 0.023(2) 0.023(2) 0.022(2) 0.0043(18) 0.0013(18) 0.0033(17) C81 0.027(3) 0.025(3) 0.018(2) 0.007(2) 0.005(2) 0.005(2) C82 0.033(3) 0.028(3) 0.028(3) 0.012(2) 0.003(2) 0.004(2) C83 0.043(3) 0.037(4) 0.032(3) 0.012(3) 0.010(3) 0.008(3) C84 0.056(4) 0.039(4) 0.026(3) 0.005(3) 0.006(3) 0.014(3) C85 0.051(4) 0.039(4) 0.025(3) -0.001(3) -0.003(3) 0.008(3) C86 0.032(3) 0.027(3) 0.029(3) 0.004(2) -0.002(2) 0.003(2) _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 Ag14 N20 2.160(4) . ? Ag14 Cl14 2.3833(11) . ? Ag14 Ag22 3.1534(6) . ? Ag14 Ag13 3.2779(7) . ? Cl11 Ag11 2.3815(12) . ? Ag13 N30 2.186(4) . ? Ag13 Cl13 2.4136(12) . ? Ag13 Cl21 2.7826(13) . ? Ag13 Ag12 3.2784(7) . ? Ag12 N50 2.169(4) . ? Ag12 Cl12 2.3958(11) . ? Ag12 Ag11 3.1961(7) . ? Ag12 Ag21 3.2923(6) . ? Ag11 N40 2.178(4) . ? Ag11 Cl22 2.9086(13) 1_545 ? Cl12 Ag21 2.8639(13) . ? Ag22 N10 2.302(4) . ? Ag22 N60 2.334(4) . ? Ag22 Cl22 2.4748(13) . ? Cl22 Ag11 2.9087(13) 1_565 ? Ag21 N80 2.247(4) . ? Ag21 N70 2.296(4) . ? Ag21 Cl21 2.6102(13) . ? N10 C11 1.486(6) . ? C11 C16 1.513(7) . ? C11 C12 1.518(7) . ? C12 C13 1.522(8) . ? C13 C14 1.512(8) . ? C14 C15 1.513(8) . ? C15 C16 1.528(7) . ? N20 C21 1.494(6) . ? C21 C26 1.518(7) . ? C21 C22 1.523(6) . ? C22 C23 1.526(7) . ? C23 C24 1.510(8) . ? C24 C25 1.532(7) . ? C25 C26 1.531(7) . ? N30 C31 1.496(6) . ? C31 C32 1.521(6) . ? C31 C36 1.524(6) . ? C32 C33 1.518(6) . ? C33 C34 1.536(6) . ? C34 C35 1.513(7) . ? C35 C36 1.525(7) . ? N40 C41 1.486(6) . ? C41 C46 1.507(6) . ? C41 C42 1.519(6) . ? C42 C43 1.521(6) . ? C43 C44 1.530(7) . ? C44 C45 1.511(7) . ? C45 C46 1.523(7) . ? N50 C51 1.505(7) . ? C51 C56 1.468(9) . ? C51 C52 1.524(8) . ? C52 C53 1.527(10) . ? C53 C54 1.497(9) . ? C54 C55 1.499(9) . ? C55 C56 1.540(8) . ? N60 C61 1.496(6) . ? C61 C66 1.528(6) . ? C61 C62 1.530(6) . ? C62 C63 1.525(7) . ? C63 C64 1.530(6) . ? C64 C65 1.534(6) . ? C65 C66 1.526(6) . ? N70 C71 1.483(5) . ? C71 C76 1.521(6) . ? C71 C72 1.525(6) . ? C72 C73 1.496(7) . ? C73 C74 1.550(7) . ? C74 C75 1.519(7) . ? C75 C76 1.533(6) . ? N80 C81 1.486(6) . ? C81 C86 1.521(7) . ? C81 C82 1.530(7) . ? C82 C83 1.529(7) . ? C83 C84 1.521(8) . ? C84 C85 1.534(8) . ? C85 C86 1.531(7) . ? 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 N20 Ag14 Cl14 168.13(11) . . ? N20 Ag14 Ag22 124.56(11) . . ? Cl14 Ag14 Ag22 65.73(3) . . ? N20 Ag14 Ag13 80.22(11) . . ? Cl14 Ag14 Ag13 94.32(3) . . ? Ag22 Ag14 Ag13 141.892(17) . . ? N30 Ag13 Cl13 160.38(11) . . ? N30 Ag13 Cl21 95.55(10) . . ? Cl13 Ag13 Cl21 104.04(4) . . ? N30 Ag13 Ag14 87.36(11) . . ? Cl13 Ag13 Ag14 100.85(3) . . ? Cl21 Ag13 Ag14 61.87(3) . . ? N30 Ag13 Ag12 84.89(10) . . ? Cl13 Ag13 Ag12 104.46(3) . . ? Cl21 Ag13 Ag12 64.13(3) . . ? Ag14 Ag13 Ag12 124.249(18) . . ? N50 Ag12 Cl12 168.49(12) . . ? N50 Ag12 Ag11 84.16(12) . . ? Cl12 Ag12 Ag11 95.71(3) . . ? N50 Ag12 Ag13 76.52(11) . . ? Cl12 Ag12 Ag13 94.49(3) . . ? Ag11 Ag12 Ag13 126.005(18) . . ? N50 Ag12 Ag21 127.34(12) . . ? Cl12 Ag12 Ag21 57.92(3) . . ? Ag11 Ag12 Ag21 141.938(16) . . ? Ag13 Ag12 Ag21 86.069(15) . . ? N40 Ag11 Cl11 167.02(10) . . ? N40 Ag11 Cl22 83.84(10) . 1_545 ? Cl11 Ag11 Cl22 109.10(4) . 1_545 ? N40 Ag11 Ag12 87.34(11) . . ? Cl11 Ag11 Ag12 99.70(3) . . ? Cl22 Ag11 Ag12 61.32(3) 1_545 . ? Ag12 Cl12 Ag21 76.93(3) . . ? N10 Ag22 N60 102.30(14) . . ? N10 Ag22 Cl22 134.17(10) . . ? N60 Ag22 Cl22 121.72(10) . . ? N10 Ag22 Ag14 83.57(10) . . ? N60 Ag22 Ag14 139.39(10) . . ? Cl22 Ag22 Ag14 71.71(3) . . ? Ag22 Cl22 Ag11 120.12(5) . 1_565 ? N80 Ag21 N70 130.17(14) . . ? N80 Ag21 Cl21 128.65(10) . . ? N70 Ag21 Cl21 99.49(10) . . ? N80 Ag21 Cl12 88.98(11) . . ? N70 Ag21 Cl12 96.22(10) . . ? Cl21 Ag21 Cl12 98.96(4) . . ? N80 Ag21 Ag12 87.50(11) . . ? N70 Ag21 Ag12 129.29(9) . . ? Cl21 Ag21 Ag12 65.52(3) . . ? Cl12 Ag21 Ag12 45.14(2) . . ? Ag21 Cl21 Ag13 112.47(5) . . ? C11 N10 Ag22 122.6(3) . . ? N10 C11 C16 110.8(4) . . ? N10 C11 C12 113.0(4) . . ? C16 C11 C12 110.3(4) . . ? C11 C12 C13 112.4(5) . . ? C14 C13 C12 111.1(5) . . ? C13 C14 C15 110.8(5) . . ? C14 C15 C16 112.0(5) . . ? C11 C16 C15 113.1(4) . . ? C21 N20 Ag14 117.2(3) . . ? N20 C21 C26 109.7(4) . . ? N20 C21 C22 111.2(4) . . ? C26 C21 C22 111.1(4) . . ? C21 C22 C23 111.6(4) . . ? C24 C23 C22 111.6(5) . . ? C23 C24 C25 109.6(5) . . ? C26 C25 C24 111.6(5) . . ? C21 C26 C25 110.9(4) . . ? C31 N30 Ag13 122.2(3) . . ? N30 C31 C32 109.5(4) . . ? N30 C31 C36 110.8(4) . . ? C32 C31 C36 110.8(4) . . ? C33 C32 C31 111.2(4) . . ? C32 C33 C34 111.4(4) . . ? C35 C34 C33 110.4(4) . . ? C34 C35 C36 112.1(4) . . ? C31 C36 C35 111.9(4) . . ? C41 N40 Ag11 121.6(3) . . ? N40 C41 C46 110.2(4) . . ? N40 C41 C42 110.0(4) . . ? C46 C41 C42 111.4(4) . . ? C41 C42 C43 111.9(4) . . ? C42 C43 C44 110.8(4) . . ? C45 C44 C43 110.9(4) . . ? C44 C45 C46 111.8(4) . . ? C41 C46 C45 111.0(5) . . ? C51 N50 Ag12 116.0(3) . . ? C56 C51 N50 109.3(5) . . ? C56 C51 C52 110.0(5) . . ? N50 C51 C52 111.3(5) . . ? C51 C52 C53 111.2(6) . . ? C54 C53 C52 110.1(6) . . ? C53 C54 C55 112.7(6) . . ? C54 C55 C56 110.4(6) . . ? C51 C56 C55 111.9(6) . . ? C61 N60 Ag22 112.0(3) . . ? N60 C61 C66 113.9(4) . . ? N60 C61 C62 109.3(4) . . ? C66 C61 C62 110.4(4) . . ? C63 C62 C61 110.3(4) . . ? C62 C63 C64 110.9(4) . . ? C63 C64 C65 111.2(4) . . ? C66 C65 C64 111.0(4) . . ? C65 C66 C61 110.3(4) . . ? C71 N70 Ag21 112.5(3) . . ? N70 C71 C76 112.5(4) . . ? N70 C71 C72 109.9(4) . . ? C76 C71 C72 110.8(4) . . ? C73 C72 C71 112.1(4) . . ? C72 C73 C74 111.7(4) . . ? C75 C74 C73 111.1(4) . . ? C74 C75 C76 111.3(4) . . ? C71 C76 C75 110.6(4) . . ? C81 N80 Ag21 120.7(3) . . ? N80 C81 C86 109.9(4) . . ? N80 C81 C82 111.2(4) . . ? C86 C81 C82 111.8(4) . . ? C83 C82 C81 111.2(5) . . ? C84 C83 C82 111.7(5) . . ? C83 C84 C85 110.6(5) . . ? C86 C85 C84 110.8(5) . . ? C81 C86 C85 110.7(4) . . ? 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 N20 Ag14 Ag13 N30 -168.38(14) . . . . ? Cl14 Ag14 Ag13 N30 0.99(10) . . . . ? Ag22 Ag14 Ag13 N30 56.12(10) . . . . ? N20 Ag14 Ag13 Cl13 -6.35(11) . . . . ? Cl14 Ag14 Ag13 Cl13 163.02(4) . . . . ? Ag22 Ag14 Ag13 Cl13 -141.85(4) . . . . ? N20 Ag14 Ag13 Cl21 93.89(11) . . . . ? Cl14 Ag14 Ag13 Cl21 -96.74(4) . . . . ? Ag22 Ag14 Ag13 Cl21 -41.61(4) . . . . ? N20 Ag14 Ag13 Ag12 109.63(10) . . . . ? Cl14 Ag14 Ag13 Ag12 -81.00(3) . . . . ? Ag22 Ag14 Ag13 Ag12 -25.87(3) . . . . ? N30 Ag13 Ag12 N50 165.45(16) . . . . ? Cl13 Ag13 Ag12 N50 2.98(13) . . . . ? Cl21 Ag13 Ag12 N50 -95.85(13) . . . . ? Ag14 Ag13 Ag12 N50 -111.27(13) . . . . ? N30 Ag13 Ag12 Cl12 -7.28(11) . . . . ? Cl13 Ag13 Ag12 Cl12 -169.74(4) . . . . ? Cl21 Ag13 Ag12 Cl12 91.43(4) . . . . ? Ag14 Ag13 Ag12 Cl12 76.01(3) . . . . ? N30 Ag13 Ag12 Ag11 93.13(11) . . . . ? Cl13 Ag13 Ag12 Ag11 -69.34(4) . . . . ? Cl21 Ag13 Ag12 Ag11 -168.17(3) . . . . ? Ag14 Ag13 Ag12 Ag11 176.412(16) . . . . ? N30 Ag13 Ag12 Ag21 -64.64(11) . . . . ? Cl13 Ag13 Ag12 Ag21 132.89(3) . . . . ? Cl21 Ag13 Ag12 Ag21 34.07(3) . . . . ? Ag14 Ag13 Ag12 Ag21 18.649(18) . . . . ? N50 Ag12 Ag11 N40 -168.43(15) . . . . ? Cl12 Ag12 Ag11 N40 0.00(10) . . . . ? Ag13 Ag12 Ag11 N40 -99.78(10) . . . . ? Ag21 Ag12 Ag11 N40 42.45(10) . . . . ? N50 Ag12 Ag11 Cl11 0.59(12) . . . . ? Cl12 Ag12 Ag11 Cl11 169.03(4) . . . . ? Ag13 Ag12 Ag11 Cl11 69.24(4) . . . . ? Ag21 Ag12 Ag11 Cl11 -148.53(4) . . . . ? N50 Ag12 Ag11 Cl22 107.14(12) . . . 1_545 ? Cl12 Ag12 Ag11 Cl22 -84.43(4) . . . 1_545 ? Ag13 Ag12 Ag11 Cl22 175.79(3) . . . 1_545 ? Ag21 Ag12 Ag11 Cl22 -41.98(3) . . . 1_545 ? N50 Ag12 Cl12 Ag21 -120.6(6) . . . . ? Ag11 Ag12 Cl12 Ag21 150.59(2) . . . . ? Ag13 Ag12 Cl12 Ag21 -82.51(2) . . . . ? N20 Ag14 Ag22 N10 -84.30(16) . . . . ? Cl14 Ag14 Ag22 N10 102.51(10) . . . . ? Ag13 Ag14 Ag22 N10 38.68(10) . . . . ? N20 Ag14 Ag22 N60 174.29(19) . . . . ? Cl14 Ag14 Ag22 N60 1.10(15) . . . . ? Ag13 Ag14 Ag22 N60 -62.73(15) . . . . ? N20 Ag14 Ag22 Cl22 56.57(13) . . . . ? Cl14 Ag14 Ag22 Cl22 -116.62(4) . . . . ? Ag13 Ag14 Ag22 Cl22 179.55(4) . . . . ? N10 Ag22 Cl22 Ag11 95.01(15) . . . 1_565 ? N60 Ag22 Cl22 Ag11 -103.30(13) . . . 1_565 ? Ag14 Ag22 Cl22 Ag11 34.06(4) . . . 1_565 ? Ag12 Cl12 Ag21 N80 -87.49(10) . . . . ? Ag12 Cl12 Ag21 N70 142.20(10) . . . . ? Ag12 Cl12 Ag21 Cl21 41.53(4) . . . . ? N50 Ag12 Ag21 N80 -101.42(17) . . . . ? Cl12 Ag12 Ag21 N80 91.05(11) . . . . ? Ag11 Ag12 Ag21 N80 38.62(10) . . . . ? Ag13 Ag12 Ag21 N80 -171.15(10) . . . . ? N50 Ag12 Ag21 N70 115.60(19) . . . . ? Cl12 Ag12 Ag21 N70 -51.93(13) . . . . ? Ag11 Ag12 Ag21 N70 -104.36(12) . . . . ? Ag13 Ag12 Ag21 N70 45.87(12) . . . . ? N50 Ag12 Ag21 Cl21 33.55(14) . . . . ? Cl12 Ag12 Ag21 Cl21 -133.98(5) . . . . ? Ag11 Ag12 Ag21 Cl21 173.59(4) . . . . ? Ag13 Ag12 Ag21 Cl21 -36.18(3) . . . . ? N50 Ag12 Ag21 Cl12 167.53(15) . . . . ? Ag11 Ag12 Ag21 Cl12 -52.43(4) . . . . ? Ag13 Ag12 Ag21 Cl12 97.80(4) . . . . ? N80 Ag21 Cl21 Ag13 113.49(14) . . . . ? N70 Ag21 Cl21 Ag13 -80.32(10) . . . . ? Cl12 Ag21 Cl21 Ag13 17.59(5) . . . . ? Ag12 Ag21 Cl21 Ag13 48.67(4) . . . . ? N30 Ag13 Cl21 Ag21 31.86(12) . . . . ? Cl13 Ag13 Cl21 Ag21 -149.19(5) . . . . ? Ag14 Ag13 Cl21 Ag21 115.86(5) . . . . ? Ag12 Ag13 Cl21 Ag21 -49.71(4) . . . . ? N60 Ag22 N10 C11 -123.5(4) . . . . ? Cl22 Ag22 N10 C11 40.7(4) . . . . ? Ag14 Ag22 N10 C11 97.3(3) . . . . ? Ag22 N10 C11 C16 44.4(5) . . . . ? Ag22 N10 C11 C12 168.7(4) . . . . ? N10 C11 C12 C13 -178.6(5) . . . . ? C16 C11 C12 C13 -54.0(7) . . . . ? C11 C12 C13 C14 56.8(8) . . . . ? C12 C13 C14 C15 -55.9(8) . . . . ? C13 C14 C15 C16 54.1(7) . . . . ? N10 C11 C16 C15 177.9(4) . . . . ? C12 C11 C16 C15 52.1(6) . . . . ? C14 C15 C16 C11 -53.1(6) . . . . ? Cl14 Ag14 N20 C21 -168.5(4) . . . . ? Ag22 Ag14 N20 C21 43.2(4) . . . . ? Ag13 Ag14 N20 C21 -105.1(3) . . . . ? Ag14 N20 C21 C26 -65.8(5) . . . . ? Ag14 N20 C21 C22 170.9(3) . . . . ? N20 C21 C22 C23 177.0(4) . . . . ? C26 C21 C22 C23 54.5(6) . . . . ? C21 C22 C23 C24 -56.2(6) . . . . ? C22 C23 C24 C25 56.7(6) . . . . ? C23 C24 C25 C26 -57.1(7) . . . . ? N20 C21 C26 C25 -177.8(4) . . . . ? C22 C21 C26 C25 -54.5(6) . . . . ? C24 C25 C26 C21 56.4(7) . . . . ? Cl13 Ag13 N30 C31 14.4(6) . . . . ? Cl21 Ag13 N30 C31 -168.6(3) . . . . ? Ag14 Ag13 N30 C31 130.0(3) . . . . ? Ag12 Ag13 N30 C31 -105.3(3) . . . . ? Ag13 N30 C31 C32 -49.9(5) . . . . ? Ag13 N30 C31 C36 -172.4(3) . . . . ? N30 C31 C32 C33 -178.1(4) . . . . ? C36 C31 C32 C33 -55.6(5) . . . . ? C31 C32 C33 C34 56.8(5) . . . . ? C32 C33 C34 C35 -55.7(6) . . . . ? C33 C34 C35 C36 54.3(6) . . . . ? N30 C31 C36 C35 176.0(4) . . . . ? C32 C31 C36 C35 54.2(5) . . . . ? C34 C35 C36 C31 -54.3(6) . . . . ? Cl11 Ag11 N40 C41 -8.7(7) . . . . ? Cl22 Ag11 N40 C41 176.0(3) 1_545 . . . ? Ag12 Ag11 N40 C41 114.6(3) . . . . ? Ag11 N40 C41 C46 -73.7(4) . . . . ? Ag11 N40 C41 C42 49.5(5) . . . . ? N40 C41 C42 C43 -177.7(4) . . . . ? C46 C41 C42 C43 -55.2(5) . . . . ? C41 C42 C43 C44 54.7(6) . . . . ? C42 C43 C44 C45 -54.8(6) . . . . ? C43 C44 C45 C46 55.7(6) . . . . ? N40 C41 C46 C45 177.4(4) . . . . ? C42 C41 C46 C45 55.0(5) . . . . ? C44 C45 C46 C41 -55.9(6) . . . . ? Cl12 Ag12 N50 C51 152.4(5) . . . . ? Ag11 Ag12 N50 C51 -117.7(4) . . . . ? Ag13 Ag12 N50 C51 113.1(4) . . . . ? Ag21 Ag12 N50 C51 38.9(4) . . . . ? Ag12 N50 C51 C56 77.8(5) . . . . ? Ag12 N50 C51 C52 -160.6(5) . . . . ? C56 C51 C52 C53 -57.8(9) . . . . ? N50 C51 C52 C53 -179.1(6) . . . . ? C51 C52 C53 C54 55.9(9) . . . . ? C52 C53 C54 C55 -54.9(9) . . . . ? C53 C54 C55 C56 54.1(10) . . . . ? N50 C51 C56 C55 179.6(6) . . . . ? C52 C51 C56 C55 57.2(8) . . . . ? C54 C55 C56 C51 -55.6(9) . . . . ? N10 Ag22 N60 C61 -118.3(3) . . . . ? Cl22 Ag22 N60 C61 75.0(3) . . . . ? Ag14 Ag22 N60 C61 -23.9(4) . . . . ? Ag22 N60 C61 C66 165.2(3) . . . . ? Ag22 N60 C61 C62 -70.8(4) . . . . ? N60 C61 C62 C63 175.4(4) . . . . ? C66 C61 C62 C63 -58.6(5) . . . . ? C61 C62 C63 C64 57.1(5) . . . . ? C62 C63 C64 C65 -55.5(6) . . . . ? C63 C64 C65 C66 55.2(6) . . . . ? C64 C65 C66 C61 -56.5(5) . . . . ? N60 C61 C66 C65 -178.3(4) . . . . ? C62 C61 C66 C65 58.3(5) . . . . ? N80 Ag21 N70 C71 -63.2(3) . . . . ? Cl21 Ag21 N70 C71 130.9(3) . . . . ? Cl12 Ag21 N70 C71 30.7(3) . . . . ? Ag12 Ag21 N70 C71 64.9(3) . . . . ? Ag21 N70 C71 C76 -173.4(3) . . . . ? Ag21 N70 C71 C72 62.7(4) . . . . ? N70 C71 C72 C73 -178.7(4) . . . . ? C76 C71 C72 C73 56.4(6) . . . . ? C71 C72 C73 C74 -54.3(6) . . . . ? C72 C73 C74 C75 53.4(6) . . . . ? C73 C74 C75 C76 -54.3(6) . . . . ? N70 C71 C76 C75 179.9(4) . . . . ? C72 C71 C76 C75 -56.7(5) . . . . ? C74 C75 C76 C71 56.6(5) . . . . ? N70 Ag21 N80 C81 -109.8(3) . . . . ? Cl21 Ag21 N80 C81 52.3(4) . . . . ? Cl12 Ag21 N80 C81 153.0(3) . . . . ? Ag12 Ag21 N80 C81 107.8(3) . . . . ? Ag21 N80 C81 C86 -58.6(5) . . . . ? Ag21 N80 C81 C82 177.0(3) . . . . ? N80 C81 C82 C83 177.5(4) . . . . ? C86 C81 C82 C83 54.1(6) . . . . ? C81 C82 C83 C84 -54.4(6) . . . . ? C82 C83 C84 C85 56.0(7) . . . . ? C83 C84 C85 C86 -57.0(6) . . . . ? N80 C81 C86 C85 -179.5(4) . . . . ? C82 C81 C86 C85 -55.4(6) . . . . ? C84 C85 C86 C81 56.7(6) . . . . ? loop_ _geom_hbond_atom_site_label_D _geom_hbond_atom_site_label_H _geom_hbond_atom_site_label_A _geom_hbond_distance_DH _geom_hbond_distance_HA _geom_hbond_distance_DA _geom_hbond_angle_DHA _geom_hbond_site_symmetry_A N40 H40A Cl14 0.92 2.45 3.351(4) 165.2 1_545 N40 H40B Cl12 0.92 2.45 3.340(4) 161.5 . N20 H20A Cl13 0.92 2.49 3.383(4) 162.5 . N20 H20B Cl11 0.92 2.56 3.450(4) 164.1 1_565 N30 H30A Cl12 0.92 2.41 3.291(4) 159.6 . N30 H30B Cl14 0.92 2.48 3.362(4) 162.0 . N50 H50A Cl11 0.92 2.48 3.382(5) 165.9 . N50 H50B Cl13 0.92 2.47 3.385(4) 171.2 . N10 H10B Cl21 0.92 2.57 3.429(4) 155.3 . N60 H60A Cl13 0.92 2.58 3.472(4) 164.6 1_455 N60 H60B Cl11 0.92 2.68 3.540(4) 155.4 1_465 N70 H70A Cl13 0.92 2.59 3.481(4) 164.4 1_455 N70 H70B Cl14 0.92 2.59 3.501(4) 170.7 . N80 H80A Cl11 0.92 2.77 3.679(4) 168.0 1_455 N80 H80B Cl22 0.92 2.66 3.559(4) 166.9 1_545 C46 H46B Cl12 0.99 2.97 3.711(5) 132.5 . C21 H21 Cl21 1.00 2.91 3.723(5) 138.8 . C52 H52A Cl13 0.99 2.97 3.768(7) 138.8 . C56 H56B Cl22 0.99 2.75 3.689(6) 158.7 1_545 C61 H61 Cl14 1.00 2.83 3.645(5) 139.5 . C71 H71 Cl12 1.00 2.92 3.653(5) 130.8 . _diffrn_measured_fraction_theta_max 0.874 _diffrn_reflns_theta_full 30.00 _diffrn_measured_fraction_theta_full 0.884 _refine_diff_density_max 0.990 _refine_diff_density_min -0.775 _refine_diff_density_rms 0.149 #============================================================================= # end of cif data for "bonham" (compound 1) #============================================================================= #============================================================================= # cif data for "flea" (compound 2) #============================================================================= data_flea _database_code_depnum_ccdc_archive 'CCDC 265959' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C24 H52 Ag5 Cl5 N4' _chemical_formula_weight 1113.30 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' 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' _symmetry_cell_setting tetragonal _symmetry_space_group_name_H-M 'P 4/n' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, -y+1/2, z' '-y+1/2, x, z' 'y, -x+1/2, z' '-x, -y, -z' 'x-1/2, y-1/2, -z' 'y-1/2, -x, -z' '-y, x-1/2, -z' _cell_length_a 17.2444(8) _cell_length_b 17.2444(8) _cell_length_c 6.0965(4) _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 90.00 _cell_volume 1812.91(17) _cell_formula_units_Z 2 _cell_measurement_temperature 133(2) _cell_measurement_reflns_used 8792 _cell_measurement_theta_min 2.4 _cell_measurement_theta_max 60.4 _exptl_crystal_description prism _exptl_crystal_colour colourless _exptl_crystal_size_max 0.37 _exptl_crystal_size_mid 0.15 _exptl_crystal_size_min 0.12 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 2.039 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1088 _exptl_absorpt_coefficient_mu 3.042 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.3990 _exptl_absorpt_correction_T_max 0.7116 _exptl_absorpt_process_details SADABS _exptl_special_details ; ? ; _diffrn_ambient_temperature 133(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 'Bruker SMART 1000 CCD' _diffrn_measurement_method '\w & \f scans' _diffrn_detector_area_resol_mean 8.192 _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 33360 _diffrn_reflns_av_R_equivalents 0.0248 _diffrn_reflns_av_sigmaI/netI 0.0103 _diffrn_reflns_limit_h_min -24 _diffrn_reflns_limit_h_max 24 _diffrn_reflns_limit_k_min -24 _diffrn_reflns_limit_k_max 24 _diffrn_reflns_limit_l_min -8 _diffrn_reflns_limit_l_max 8 _diffrn_reflns_theta_min 2.36 _diffrn_reflns_theta_max 30.54 _reflns_number_total 2765 _reflns_number_gt 2503 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'BRUKER SMART' _computing_cell_refinement 'BRUKER SAINT' _computing_data_reduction 'BRUKER SAINT' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'SIEMENS XP' _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 _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0195P)^2^+1.3749P] 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 'NH free, rigid methyl, others riding' _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 2765 _refine_ls_number_parameters 93 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0215 _refine_ls_R_factor_gt 0.0180 _refine_ls_wR_factor_ref 0.0443 _refine_ls_wR_factor_gt 0.0427 _refine_ls_goodness_of_fit_ref 1.047 _refine_ls_restrained_S_all 1.047 _refine_ls_shift/su_max 0.001 _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 0.2500 0.2500 0.27994(4) 0.02807(6) Uani 1 4 d S . . Ag2 Ag 0.237204(8) 0.395826(8) 0.63176(2) 0.03151(5) Uani 1 1 d . . . Cl1 Cl 0.2500 0.2500 -0.14901(12) 0.02174(13) Uani 1 4 d S . . Cl2 Cl 0.33685(2) 0.38371(2) 0.35277(6) 0.02792(8) Uani 1 1 d . . . N11 N 0.17441(9) 0.44210(8) 0.9201(2) 0.0272(3) Uani 1 1 d . . . H11 H 0.1761(13) 0.4086(13) 1.006(4) 0.036(6) Uiso 1 1 d . . . C12 C 0.20926(11) 0.51126(10) 1.0223(3) 0.0311(3) Uani 1 1 d . . . H12A H 0.2640 0.5006 1.0604 0.037 Uiso 1 1 calc R . . H12B H 0.1811 0.5243 1.1589 0.037 Uiso 1 1 calc R . . C13 C 0.20495(11) 0.57896(10) 0.8634(3) 0.0337(4) Uani 1 1 d . . . H13A H 0.2367 0.5671 0.7323 0.040 Uiso 1 1 calc R . . H13B H 0.2269 0.6257 0.9341 0.040 Uiso 1 1 calc R . . C14 C 0.12182(11) 0.59574(10) 0.7922(3) 0.0328(4) Uani 1 1 d . . . H14 H 0.0924 0.6140 0.9238 0.039 Uiso 1 1 calc R . . C15 C 0.08361(10) 0.52184(11) 0.7097(3) 0.0335(4) Uani 1 1 d . . . H15A H 0.0279 0.5319 0.6826 0.040 Uiso 1 1 calc R . . H15B H 0.1076 0.5066 0.5687 0.040 Uiso 1 1 calc R . . C16 C 0.09162(10) 0.45567(11) 0.8724(3) 0.0340(4) Uani 1 1 d . . . H16A H 0.0638 0.4687 1.0096 0.041 Uiso 1 1 calc R . . H16B H 0.0682 0.4080 0.8105 0.041 Uiso 1 1 calc R . . C17 C 0.11817(15) 0.65940(13) 0.6188(4) 0.0504(6) Uani 1 1 d . . . H17A H 0.1436 0.7062 0.6748 0.061 Uiso 1 1 calc R . . H17B H 0.0639 0.6710 0.5846 0.061 Uiso 1 1 calc R . . H17C H 0.1448 0.6419 0.4857 0.061 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 0.02889(8) 0.02889(8) 0.02642(12) 0.000 0.000 0.000 Ag2 0.03520(7) 0.03184(7) 0.02750(7) 0.00021(5) 0.00898(5) 0.00950(5) Cl1 0.02133(18) 0.02133(18) 0.0226(3) 0.000 0.000 0.000 Cl2 0.02869(18) 0.03076(18) 0.02432(17) -0.00158(14) 0.00650(14) 0.00418(14) N11 0.0326(7) 0.0243(6) 0.0248(7) 0.0060(5) 0.0089(6) 0.0055(5) C12 0.0370(9) 0.0326(8) 0.0236(8) 0.0004(6) -0.0009(7) 0.0073(7) C13 0.0385(9) 0.0262(8) 0.0363(9) 0.0022(7) 0.0029(7) 0.0006(7) C14 0.0402(9) 0.0310(8) 0.0272(8) 0.0061(7) 0.0101(7) 0.0143(7) C15 0.0267(8) 0.0458(10) 0.0281(8) 0.0015(8) 0.0042(7) 0.0101(7) C16 0.0281(8) 0.0366(9) 0.0374(10) 0.0027(7) 0.0121(7) 0.0006(7) C17 0.0619(14) 0.0429(11) 0.0465(12) 0.0193(10) 0.0156(11) 0.0240(10) _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 Cl1 2.6151(8) . ? Ag1 Cl2 2.7850(4) 4 ? Ag1 Cl2 2.7850(4) 2 ? Ag1 Cl2 2.7850(4) 3 ? Ag1 Cl2 2.7851(4) . ? Ag1 Ag2 3.3125(3) . ? Ag1 Ag2 3.3125(3) 4 ? Ag1 Ag2 3.3125(3) 2 ? Ag1 Ag2 3.3125(3) 3 ? Ag2 N11 2.2132(14) . ? Ag2 Cl2 2.4268(4) . ? Ag2 Cl1 2.8564(4) 1_556 ? Ag2 Cl2 2.8765(5) 3 ? Cl1 Ag2 2.8564(4) 4_554 ? Cl1 Ag2 2.8564(4) 2_554 ? Cl1 Ag2 2.8564(4) 1_554 ? Cl1 Ag2 2.8564(4) 3_554 ? Cl2 Ag2 2.8766(4) 4 ? N11 C12 1.474(2) . ? N11 C16 1.476(2) . ? C12 C13 1.519(2) . ? C13 C14 1.525(3) . ? C14 C15 1.520(3) . ? C14 C17 1.525(3) . ? C15 C16 1.518(3) . ? 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 Cl1 Ag1 Cl2 99.174(10) . 4 ? Cl1 Ag1 Cl2 99.173(10) . 2 ? Cl2 Ag1 Cl2 88.544(3) 4 2 ? Cl1 Ag1 Cl2 99.173(10) . 3 ? Cl2 Ag1 Cl2 161.653(19) 4 3 ? Cl2 Ag1 Cl2 88.543(3) 2 3 ? Cl1 Ag1 Cl2 99.174(10) . . ? Cl2 Ag1 Cl2 88.545(3) 4 . ? Cl2 Ag1 Cl2 161.65(2) 2 . ? Cl2 Ag1 Cl2 88.543(3) 3 . ? Cl1 Ag1 Ag2 130.353(5) . . ? Cl2 Ag1 Ag2 111.111(10) 4 . ? Cl2 Ag1 Ag2 119.303(11) 2 . ? Cl2 Ag1 Ag2 55.485(9) 3 . ? Cl2 Ag1 Ag2 45.901(9) . . ? Cl1 Ag1 Ag2 130.353(5) . 4 ? Cl2 Ag1 Ag2 45.902(8) 4 4 ? Cl2 Ag1 Ag2 111.111(10) 2 4 ? Cl2 Ag1 Ag2 119.304(11) 3 4 ? Cl2 Ag1 Ag2 55.486(9) . 4 ? Ag2 Ag1 Ag2 65.213(5) . 4 ? Cl1 Ag1 Ag2 130.353(5) . 2 ? Cl2 Ag1 Ag2 55.485(9) 4 2 ? Cl2 Ag1 Ag2 45.901(8) 2 2 ? Cl2 Ag1 Ag2 111.111(10) 3 2 ? Cl2 Ag1 Ag2 119.305(11) . 2 ? Ag2 Ag1 Ag2 99.294(10) . 2 ? Ag2 Ag1 Ag2 65.213(5) 4 2 ? Cl1 Ag1 Ag2 130.353(5) . 3 ? Cl2 Ag1 Ag2 119.304(11) 4 3 ? Cl2 Ag1 Ag2 55.485(9) 2 3 ? Cl2 Ag1 Ag2 45.901(8) 3 3 ? Cl2 Ag1 Ag2 111.110(10) . 3 ? Ag2 Ag1 Ag2 65.212(5) . 3 ? Ag2 Ag1 Ag2 99.294(9) 4 3 ? Ag2 Ag1 Ag2 65.213(5) 2 3 ? N11 Ag2 Cl2 159.07(4) . . ? N11 Ag2 Cl1 89.06(4) . 1_556 ? Cl2 Ag2 Cl1 101.388(14) . 1_556 ? N11 Ag2 Cl2 104.03(4) . 3 ? Cl2 Ag2 Cl2 93.922(18) . 3 ? Cl1 Ag2 Cl2 91.228(13) 1_556 3 ? N11 Ag2 Ag1 145.14(4) . . ? Cl2 Ag2 Ag1 55.504(11) . . ? Cl1 Ag2 Ag1 68.253(14) 1_556 . ? Cl2 Ag2 Ag1 52.918(9) 3 . ? Ag1 Cl1 Ag2 117.900(14) . 4_554 ? Ag1 Cl1 Ag2 117.900(14) . 2_554 ? Ag2 Cl1 Ag2 77.352(11) 4_554 2_554 ? Ag1 Cl1 Ag2 117.900(14) . 1_554 ? Ag2 Cl1 Ag2 77.352(11) 4_554 1_554 ? Ag2 Cl1 Ag2 124.20(3) 2_554 1_554 ? Ag1 Cl1 Ag2 117.900(14) . 3_554 ? Ag2 Cl1 Ag2 124.20(3) 4_554 3_554 ? Ag2 Cl1 Ag2 77.352(12) 2_554 3_554 ? Ag2 Cl1 Ag2 77.352(12) 1_554 3_554 ? Ag2 Cl2 Ag1 78.594(13) . . ? Ag2 Cl2 Ag2 84.167(14) . 4 ? Ag1 Cl2 Ag2 71.597(11) . 4 ? C12 N11 C16 110.46(14) . . ? C12 N11 Ag2 115.34(11) . . ? C16 N11 Ag2 111.97(11) . . ? N11 C12 C13 109.41(15) . . ? C12 C13 C14 111.91(15) . . ? C15 C14 C17 110.86(18) . . ? C15 C14 C13 110.02(14) . . ? C17 C14 C13 111.86(17) . . ? C16 C15 C14 111.99(16) . . ? N11 C16 C15 109.62(14) . . ? 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 Cl1 Ag1 Ag2 N11 127.11(7) . . . . ? Cl2 Ag1 Ag2 N11 -109.36(7) 4 . . . ? Cl2 Ag1 Ag2 N11 -8.68(7) 2 . . . ? Cl2 Ag1 Ag2 N11 56.40(7) 3 . . . ? Cl2 Ag1 Ag2 N11 -175.03(7) . . . . ? Ag2 Ag1 Ag2 N11 -109.97(7) 4 . . . ? Ag2 Ag1 Ag2 N11 -52.89(7) 2 . . . ? Ag2 Ag1 Ag2 N11 4.19(7) 3 . . . ? Cl1 Ag1 Ag2 Cl2 -57.857(13) . . . . ? Cl2 Ag1 Ag2 Cl2 65.667(6) 4 . . . ? Cl2 Ag1 Ag2 Cl2 166.355(14) 2 . . . ? Cl2 Ag1 Ag2 Cl2 -128.564(16) 3 . . . ? Ag2 Ag1 Ag2 Cl2 65.066(13) 4 . . . ? Ag2 Ag1 Ag2 Cl2 122.143(13) 2 . . . ? Ag2 Ag1 Ag2 Cl2 179.221(13) 3 . . . ? Cl1 Ag1 Ag2 Cl1 180.0 . . . 1_556 ? Cl2 Ag1 Ag2 Cl1 -56.476(11) 4 . . 1_556 ? Cl2 Ag1 Ag2 Cl1 44.212(11) 2 . . 1_556 ? Cl2 Ag1 Ag2 Cl1 109.293(10) 3 . . 1_556 ? Cl2 Ag1 Ag2 Cl1 -122.143(13) . . . 1_556 ? Ag2 Ag1 Ag2 Cl1 -57.077(3) 4 . . 1_556 ? Ag2 Ag1 Ag2 Cl1 0.0 2 . . 1_556 ? Ag2 Ag1 Ag2 Cl1 57.078(3) 3 . . 1_556 ? Cl1 Ag1 Ag2 Cl2 70.707(10) . . . 3 ? Cl2 Ag1 Ag2 Cl2 -165.768(15) 4 . . 3 ? Cl2 Ag1 Ag2 Cl2 -65.081(5) 2 . . 3 ? Cl2 Ag1 Ag2 Cl2 128.564(16) . . . 3 ? Ag2 Ag1 Ag2 Cl2 -166.370(11) 4 . . 3 ? Ag2 Ag1 Ag2 Cl2 -109.292(10) 2 . . 3 ? Ag2 Ag1 Ag2 Cl2 -52.215(10) 3 . . 3 ? Cl2 Ag1 Cl1 Ag2 -38.021(9) 4 . . 4_554 ? Cl2 Ag1 Cl1 Ag2 -128.021(9) 2 . . 4_554 ? Cl2 Ag1 Cl1 Ag2 141.979(9) 3 . . 4_554 ? Cl2 Ag1 Cl1 Ag2 51.980(9) . . . 4_554 ? Ag2 Ag1 Cl1 Ag2 90.0 . . . 4_554 ? Ag2 Ag1 Cl1 Ag2 0.0 4 . . 4_554 ? Ag2 Ag1 Cl1 Ag2 -90.0 2 . . 4_554 ? Ag2 Ag1 Cl1 Ag2 180.0 3 . . 4_554 ? Cl2 Ag1 Cl1 Ag2 51.979(9) 4 . . 2_554 ? Cl2 Ag1 Cl1 Ag2 -38.021(9) 2 . . 2_554 ? Cl2 Ag1 Cl1 Ag2 -128.021(9) 3 . . 2_554 ? Cl2 Ag1 Cl1 Ag2 141.980(9) . . . 2_554 ? Ag2 Ag1 Cl1 Ag2 180.0 . . . 2_554 ? Ag2 Ag1 Cl1 Ag2 90.0 4 . . 2_554 ? Ag2 Ag1 Cl1 Ag2 0.0 2 . . 2_554 ? Ag2 Ag1 Cl1 Ag2 -90.0 3 . . 2_554 ? Cl2 Ag1 Cl1 Ag2 -128.022(9) 4 . . 1_554 ? Cl2 Ag1 Cl1 Ag2 141.978(9) 2 . . 1_554 ? Cl2 Ag1 Cl1 Ag2 51.979(9) 3 . . 1_554 ? Cl2 Ag1 Cl1 Ag2 -38.020(9) . . . 1_554 ? Ag2 Ag1 Cl1 Ag2 0.0 . . . 1_554 ? Ag2 Ag1 Cl1 Ag2 -90.0 4 . . 1_554 ? Ag2 Ag1 Cl1 Ag2 180.0 2 . . 1_554 ? Ag2 Ag1 Cl1 Ag2 90.0 3 . . 1_554 ? Cl2 Ag1 Cl1 Ag2 141.979(9) 4 . . 3_554 ? Cl2 Ag1 Cl1 Ag2 51.979(9) 2 . . 3_554 ? Cl2 Ag1 Cl1 Ag2 -38.021(9) 3 . . 3_554 ? Cl2 Ag1 Cl1 Ag2 -128.020(9) . . . 3_554 ? Ag2 Ag1 Cl1 Ag2 -90.0 . . . 3_554 ? Ag2 Ag1 Cl1 Ag2 180.0 4 . . 3_554 ? Ag2 Ag1 Cl1 Ag2 90.0 2 . . 3_554 ? Ag2 Ag1 Cl1 Ag2 0.0 3 . . 3_554 ? N11 Ag2 Cl2 Ag1 172.03(11) . . . . ? Cl1 Ag2 Cl2 Ag1 53.346(14) 1_556 . . . ? Cl2 Ag2 Cl2 Ag1 -38.701(11) 3 . . . ? N11 Ag2 Cl2 Ag2 99.68(11) . . . 4 ? Cl1 Ag2 Cl2 Ag2 -19.008(14) 1_556 . . 4 ? Cl2 Ag2 Cl2 Ag2 -111.055(8) 3 . . 4 ? Ag1 Ag2 Cl2 Ag2 -72.354(10) . . . 4 ? Cl1 Ag1 Cl2 Ag2 139.185(8) . . . . ? Cl2 Ag1 Cl2 Ag2 -121.757(9) 4 . . . ? Cl2 Ag1 Cl2 Ag2 -40.811(8) 2 . . . ? Cl2 Ag1 Cl2 Ag2 40.127(15) 3 . . . ? Ag2 Ag1 Cl2 Ag2 -87.584(12) 4 . . . ? Ag2 Ag1 Cl2 Ag2 -73.381(14) 2 . . . ? Ag2 Ag1 Cl2 Ag2 -0.759(12) 3 . . . ? Cl1 Ag1 Cl2 Ag2 -133.231(6) . . . 4 ? Cl2 Ag1 Cl2 Ag2 -34.172(13) 4 . . 4 ? Cl2 Ag1 Cl2 Ag2 46.773(6) 2 . . 4 ? Cl2 Ag1 Cl2 Ag2 127.711(9) 3 . . 4 ? Ag2 Ag1 Cl2 Ag2 87.584(12) . . . 4 ? Ag2 Ag1 Cl2 Ag2 14.203(11) 2 . . 4 ? Ag2 Ag1 Cl2 Ag2 86.826(11) 3 . . 4 ? Cl2 Ag2 N11 C12 2.2(2) . . . . ? Cl1 Ag2 N11 C12 122.85(11) 1_556 . . . ? Cl2 Ag2 N11 C12 -146.12(11) 3 . . . ? Ag1 Ag2 N11 C12 170.65(8) . . . . ? Cl2 Ag2 N11 C16 129.63(12) . . . . ? Cl1 Ag2 N11 C16 -109.70(11) 1_556 . . . ? Cl2 Ag2 N11 C16 -18.67(12) 3 . . . ? Ag1 Ag2 N11 C16 -61.90(14) . . . . ? C16 N11 C12 C13 -62.28(18) . . . . ? Ag2 N11 C12 C13 65.93(16) . . . . ? N11 C12 C13 C14 57.20(19) . . . . ? C12 C13 C14 C15 -51.7(2) . . . . ? C12 C13 C14 C17 -175.41(17) . . . . ? C17 C14 C15 C16 175.78(15) . . . . ? C13 C14 C15 C16 51.52(19) . . . . ? C12 N11 C16 C15 62.15(19) . . . . ? Ag2 N11 C16 C15 -67.88(16) . . . . ? C14 C15 C16 N11 -56.87(19) . . . . ? loop_ _geom_hbond_atom_site_label_D _geom_hbond_atom_site_label_H _geom_hbond_atom_site_label_A _geom_hbond_distance_DH _geom_hbond_distance_HA _geom_hbond_distance_DA _geom_hbond_angle_DHA _geom_hbond_site_symmetry_A N11 H11 Cl2 0.78(2) 2.66(2) 3.3553(15) 150(2) 3_556 _diffrn_measured_fraction_theta_max 0.999 _diffrn_reflns_theta_full 30.00 _diffrn_measured_fraction_theta_full 0.999 _refine_diff_density_max 0.738 _refine_diff_density_min -0.520 _refine_diff_density_rms 0.065 #============================================================================= # end of cif data for "flea" (compound 2) #============================================================================= #============================================================================= # end of cif file #=============================================================================