Supplementary Material (ESI) for Dalton Transactions This journal is (c) The Royal Society of Chemistry 2003 data_global1 _journal_name_full 'Dalton Trans.' _journal_coden_Cambridge 222 _journal_volume ? _journal_year 2003 _journal_page_first 285 _publ_contact_author_name 'Professor Daniel L. Reger' _publ_contact_author_address ; Department of Chemistry and Biochemistry University of South Carolina Columbia, South Carolina 29208 USA ; _publ_contact_author_phone '1 803 777 2587' _publ_contact_author_fax '1 803 777 9521' _publ_contact_author_email reger@mail.chem.sc.edu loop_ _publ_author_name _publ_author_address D.L.Reger ; Department of Chemistry and Biochemistry University of South Carolina Columbia, South Carolina, 29208 USA ; R.F.Semeiuc ; Department of Chemistry and Biochemistry University of South Carolina Columbia, South Carolina, 29208 USA ; M.D.Smith ; Department of Chemistry and Biochemistry University of South Carolina Columbia, South Carolina, 29208 USA ; #====================================================== #CRYSTAL DATA #====================================================== data_rssbf6s _database_code_CSD 191725 _publ_section_title ; Supramolecular Structures of {p-C6H4[CH2OCH2C(pz)3]2(AgSbF6)2}¥ : Formation of Argentamacrocycle Nanotubes and Argentachains ; _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ; Ag2 (C30 H30 N12 O2) 2(C3 H6 O) (Sb F6)2 ; _chemical_formula_sum 'C36 H42 Ag2 F12 N12 O4 Sb2' _chemical_formula_weight 1394.06 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' F F 0.0171 0.0103 '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' Sb Sb -0.5866 1.5461 '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-3 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-y, x-y, z' '-x+y, -x, z' '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' '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' '-x, -y, -z' 'y, -x+y, -z' 'x-y, x, -z' '-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' '-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' _cell_length_a 31.3014(18) _cell_length_b 31.3014(18) _cell_length_c 12.7921(11) _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 120.00 _cell_volume 10854.2(13) _cell_formula_units_Z 9 _cell_measurement_temperature 190(2) _cell_measurement_reflns_used 6598 _cell_measurement_theta_min 2.254 _cell_measurement_theta_max 29.5 _exptl_crystal_description chunk _exptl_crystal_colour colorless _exptl_crystal_size_max 0.46 _exptl_crystal_size_mid 0.38 _exptl_crystal_size_min 0.26 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.919 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 6102 _exptl_absorpt_coefficient_mu 2.005 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.3958 _exptl_absorpt_correction_T_max 0.5839 _exptl_absorpt_process_details '(SADABS, Bruker, 1997)' _exptl_special_details ; ? ; _diffrn_ambient_temperature 190(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 APEX CCD diffractometer' _diffrn_measurement_method 'omega scans' _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% none _diffrn_reflns_number 24083 _diffrn_reflns_av_R_equivalents 0.0358 _diffrn_reflns_av_sigmaI/netI 0.0264 _diffrn_reflns_limit_h_min -33 _diffrn_reflns_limit_h_max 39 _diffrn_reflns_limit_k_min -39 _diffrn_reflns_limit_k_max 36 _diffrn_reflns_limit_l_min -15 _diffrn_reflns_limit_l_max 14 _diffrn_reflns_theta_min 2.25 _diffrn_reflns_theta_max 26.37 _reflns_number_total 4922 _reflns_number_gt 3890 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'SMART NT V5.624 (Bruker, 2000)' _computing_cell_refinement 'SAINT+ NT V6.02a (Bruker, 1998)' _computing_data_reduction 'SAINT+ NT V6.02a' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'SHELXTL V5.1 (Sheldrick, 1997)' _computing_publication_material 'SHELXTL V5.1' _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^)+(0.1290P)^2^+18.1206P] 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 4922 _refine_ls_number_parameters 330 _refine_ls_number_restraints 1 _refine_ls_R_factor_all 0.0695 _refine_ls_R_factor_gt 0.0591 _refine_ls_wR_factor_ref 0.1885 _refine_ls_wR_factor_gt 0.1794 _refine_ls_goodness_of_fit_ref 1.059 _refine_ls_restrained_S_all 1.059 _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 Ag Ag 0.132685(19) 0.538318(17) 0.14092(4) 0.0624(2) Uani 1 1 d . . . C1 C 0.12263(17) 0.62202(15) 0.3043(4) 0.0353(10) Uani 1 1 d . . . C11 C 0.0705(3) 0.5562(2) 0.4366(5) 0.0617(17) Uani 1 1 d . . . H11 H 0.0664 0.5762 0.4870 0.074 Uiso 1 1 calc R . . C12 C 0.0534(3) 0.5067(2) 0.4442(6) 0.075(2) Uani 1 1 d . . . H12 H 0.0355 0.4855 0.5006 0.090 Uiso 1 1 calc R . . C13 C 0.0677(2) 0.49418(19) 0.3517(5) 0.0566(15) Uani 1 1 d . . . H13 H 0.0603 0.4617 0.3343 0.068 Uiso 1 1 calc R . . C23 C 0.1025(2) 0.61448(19) 0.0333(4) 0.0494(12) Uani 1 1 d . . . H23 H 0.1066 0.6061 -0.0359 0.059 Uiso 1 1 calc R . . C22 C 0.0729(2) 0.63491(19) 0.0604(5) 0.0492(12) Uani 1 1 d . . . H22 H 0.0537 0.6425 0.0147 0.059 Uiso 1 1 calc R . . C21 C 0.07757(18) 0.64144(18) 0.1650(4) 0.0421(11) Uani 1 1 d . . . H21 H 0.0620 0.6546 0.2076 0.051 Uiso 1 1 calc R . . C33 C 0.2522(2) 0.6797(2) 0.2814(6) 0.0605(16) Uani 1 1 d . . . H33 H 0.2835 0.7047 0.2569 0.073 Uiso 1 1 calc R . . C32 C 0.2452(2) 0.6412(2) 0.3486(6) 0.0644(16) Uani 1 1 d . . . H32 H 0.2698 0.6357 0.3786 0.077 Uiso 1 1 calc R . . C31 C 0.1954(2) 0.6137(2) 0.3615(5) 0.0506(13) Uani 1 1 d . . . H31 H 0.1784 0.5847 0.4026 0.061 Uiso 1 1 calc R . . C2 C 0.11331(19) 0.65514(17) 0.3780(4) 0.0396(10) Uani 1 1 d . . . H2A H 0.0774 0.6420 0.3848 0.048 Uiso 1 1 calc R . . H2B H 0.1266 0.6551 0.4482 0.048 Uiso 1 1 calc R . . C3 C 0.1274(2) 0.73387(17) 0.4130(4) 0.0436(11) Uani 1 1 d . . . H3A H 0.1434 0.7351 0.4807 0.052 Uiso 1 1 calc R . . H3B H 0.0916 0.7193 0.4252 0.052 Uiso 1 1 calc R . . C4 C 0.14847(17) 0.78519(17) 0.3693(4) 0.0374(10) Uani 1 1 d . . . C5 C 0.17161(19) 0.82479(17) 0.4390(4) 0.0386(10) Uani 1 1 d . . . H5 H 0.1747 0.8191 0.5108 0.046 Uiso 1 1 calc R . . C6 C 0.14312(18) 0.79354(17) 0.2656(4) 0.0386(10) Uani 1 1 d . . . H6 H 0.1267 0.7664 0.2192 0.046 Uiso 1 1 calc R . . O41 O 0.0980(3) 0.1807(3) 0.0194(6) 0.128(3) Uani 1 1 d . . . C41 C 0.0930(5) 0.1652(4) 0.1154(14) 0.165(7) Uani 1 1 d D . . C42 C 0.0632(8) 0.1753(7) 0.1765(15) 0.220(12) Uani 1 1 d D . . H42A H 0.0821 0.2091 0.2030 0.330 Uiso 1 1 calc R . . H42B H 0.0508 0.1522 0.2354 0.330 Uiso 1 1 calc R . . H42C H 0.0353 0.1717 0.1348 0.330 Uiso 1 1 calc R . . C43 C 0.1113(5) 0.1375(4) 0.1630(10) 0.121(4) Uani 1 1 d D . . H43A H 0.1029 0.1337 0.2376 0.181 Uiso 1 1 calc R . . H43B H 0.1472 0.1544 0.1548 0.181 Uiso 1 1 calc R . . H43C H 0.0965 0.1049 0.1302 0.181 Uiso 1 1 calc R . . N21 N 0.12392(17) 0.60852(15) 0.1166(4) 0.0466(10) Uani 1 1 d . . . N22 N 0.10867(14) 0.62561(13) 0.1980(3) 0.0352(8) Uani 1 1 d . . . N12 N 0.09410(15) 0.57132(14) 0.3447(3) 0.0393(9) Uani 1 1 d . . . N11 N 0.09276(17) 0.53293(14) 0.2912(4) 0.0446(10) Uani 1 1 d . . . N31 N 0.20955(16) 0.67649(16) 0.2563(4) 0.0482(11) Uani 1 1 d . . . N32 N 0.17465(15) 0.63518(14) 0.3053(3) 0.0404(9) Uani 1 1 d . . . O1 O 0.13600(13) 0.70367(11) 0.3395(3) 0.0393(7) Uani 1 1 d . . . Sb1A Sb 0.05970(12) 0.66494(13) 0.7133(3) 0.1170(13) Uani 0.52 1 d P . . Sb1B Sb 0.06240(9) 0.67096(9) 0.71915(18) 0.0415(4) Uani 0.35 1 d P . . F1 F 0.0610(4) 0.7084(3) 0.8308(7) 0.164(4) Uani 0.87 1 d P . . F2 F 0.0067(3) 0.6170(3) 0.7732(6) 0.132(3) Uani 0.87 1 d P . . F3 F 0.0663(4) 0.6352(4) 0.6091(6) 0.162(4) Uani 0.87 1 d P . . F4 F 0.1120(4) 0.7290(4) 0.6691(7) 0.245(8) Uani 0.87 1 d P . . F5 F 0.1010(4) 0.6582(5) 0.8037(7) 0.185(4) Uani 0.87 1 d P . . F6 F 0.0184(4) 0.6863(3) 0.6570(7) 0.158(3) Uani 0.87 1 d P . . Sb2 Sb 0.0000 0.0000 0.0000 0.0501(3) Uani 0.78 6 d SP . . F7 F -0.0097(10) 0.0514(7) 0.0361(14) 0.211(8) Uani 0.59 1 d P . . F8 F 0.0000 0.0000 0.1406(11) 0.150(8) Uani 0.59 3 d SP . . 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 Ag 0.0676(3) 0.0464(3) 0.0833(4) -0.0074(2) 0.0180(2) 0.0360(2) C1 0.037(2) 0.0231(19) 0.047(3) 0.0012(18) 0.0039(19) 0.0155(18) C11 0.079(4) 0.045(3) 0.069(4) 0.019(3) 0.036(3) 0.036(3) C12 0.095(5) 0.043(3) 0.094(5) 0.025(3) 0.047(4) 0.039(3) C13 0.056(3) 0.030(2) 0.084(4) 0.008(3) 0.016(3) 0.022(2) C23 0.060(3) 0.037(3) 0.045(3) 0.000(2) 0.008(2) 0.020(2) C22 0.044(3) 0.038(3) 0.058(3) 0.001(2) -0.006(2) 0.014(2) C21 0.036(2) 0.036(2) 0.052(3) 0.000(2) 0.001(2) 0.016(2) C33 0.037(3) 0.058(3) 0.083(4) -0.005(3) 0.000(3) 0.020(3) C32 0.052(3) 0.062(4) 0.083(5) 0.005(3) -0.010(3) 0.031(3) C31 0.047(3) 0.051(3) 0.058(3) 0.006(3) -0.005(2) 0.028(3) C2 0.048(3) 0.029(2) 0.043(3) 0.0004(19) 0.008(2) 0.020(2) C3 0.057(3) 0.031(2) 0.044(3) -0.002(2) 0.009(2) 0.023(2) C4 0.038(2) 0.029(2) 0.047(3) -0.0015(19) 0.006(2) 0.0187(19) C5 0.048(3) 0.036(2) 0.039(3) -0.0051(19) -0.003(2) 0.026(2) C6 0.043(2) 0.028(2) 0.044(3) -0.0094(19) 0.000(2) 0.0173(19) O41 0.117(6) 0.130(6) 0.090(5) -0.017(4) 0.017(4) 0.026(5) C41 0.169(14) 0.079(7) 0.205(17) 0.040(9) -0.063(12) 0.029(8) C42 0.36(3) 0.202(16) 0.233(19) 0.096(14) 0.176(19) 0.238(19) C43 0.123(9) 0.084(7) 0.135(10) -0.004(6) -0.015(7) 0.037(6) N21 0.055(3) 0.034(2) 0.054(3) -0.0017(18) 0.012(2) 0.024(2) N22 0.0363(19) 0.0275(17) 0.042(2) -0.0022(15) 0.0040(16) 0.0157(15) N12 0.042(2) 0.0258(18) 0.051(2) 0.0030(16) 0.0058(18) 0.0173(16) N11 0.051(2) 0.030(2) 0.055(3) 0.0002(18) 0.004(2) 0.0215(18) N31 0.036(2) 0.036(2) 0.066(3) 0.002(2) 0.005(2) 0.0131(18) N32 0.038(2) 0.0291(18) 0.053(2) 0.0057(17) 0.0060(18) 0.0156(16) O1 0.0479(19) 0.0266(15) 0.0446(18) -0.0006(13) 0.0059(15) 0.0195(14) Sb1A 0.0782(16) 0.139(2) 0.102(2) 0.0228(15) 0.0074(13) 0.0302(15) Sb1B 0.0365(9) 0.0494(8) 0.0334(8) 0.0180(6) 0.0007(6) 0.0175(7) F1 0.145(7) 0.141(7) 0.127(6) -0.043(5) 0.006(5) 0.012(6) F2 0.109(5) 0.107(5) 0.132(6) 0.035(4) 0.022(4) 0.018(4) F3 0.238(11) 0.199(9) 0.101(5) -0.035(5) 0.021(6) 0.148(9) F4 0.184(9) 0.215(10) 0.094(5) 0.012(6) 0.019(6) -0.081(8) F5 0.166(8) 0.304(13) 0.126(7) 0.035(7) -0.044(6) 0.150(9) F6 0.224(9) 0.135(6) 0.160(7) 0.018(5) -0.052(7) 0.123(7) Sb2 0.0459(4) 0.0459(4) 0.0585(7) 0.000 0.000 0.0230(2) F7 0.37(3) 0.169(14) 0.205(16) -0.019(13) -0.019(19) 0.217(17) F8 0.205(14) 0.205(14) 0.042(8) 0.000 0.000 0.102(7) _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 Ag N31 2.189(5) 15 ? Ag N11 2.253(4) . ? Ag N21 2.367(4) . ? C1 N22 1.450(6) . ? C1 N32 1.467(6) . ? C1 N12 1.472(6) . ? C1 C2 1.533(6) . ? C11 N12 1.343(7) . ? C11 C12 1.365(8) . ? C12 C13 1.390(9) . ? C13 N11 1.317(7) . ? C23 N21 1.320(8) . ? C23 C22 1.407(8) . ? C22 C21 1.350(8) . ? C21 N22 1.362(6) . ? C33 N31 1.329(7) . ? C33 C32 1.404(9) . ? C32 C31 1.362(9) . ? C31 N32 1.351(7) . ? C2 O1 1.406(5) . ? C3 O1 1.450(6) . ? C3 C4 1.506(7) . ? C4 C6 1.378(7) . ? C4 C5 1.400(7) . ? C5 C6 1.408(7) 16_565 ? C6 C5 1.408(7) 16_565 ? O41 C41 1.301(16) . ? C41 C42 1.368(14) . ? C41 C43 1.395(12) . ? N21 N22 1.362(6) . ? N12 N11 1.365(5) . ? N31 N32 1.359(6) . ? N31 Ag 2.189(5) 14_455 ? Sb1A F3 1.696(8) . ? Sb1A F2 1.760(7) . ? Sb1A F5 1.824(8) . ? Sb1A F6 1.870(8) . ? Sb1A F4 1.934(9) . ? Sb1A F1 2.012(9) . ? Sb1B F5 1.809(7) . ? Sb1B F4 1.817(9) . ? Sb1B F3 1.840(7) . ? Sb1B F6 1.849(8) . ? Sb1B F2 1.849(7) . ? Sb1B F1 1.860(9) . ? Sb2 F8 1.798(14) . ? Sb2 F8 1.798(14) 10 ? Sb2 F7 1.839(11) 12 ? Sb2 F7 1.839(11) 10 ? Sb2 F7 1.839(11) 3 ? Sb2 F7 1.839(11) 11 ? Sb2 F7 1.839(11) . ? Sb2 F7 1.839(11) 2 ? 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 N31 Ag N11 143.25(18) 15 . ? N31 Ag N21 116.27(16) 15 . ? N11 Ag N21 82.20(15) . . ? N22 C1 N32 108.8(4) . . ? N22 C1 N12 111.6(4) . . ? N32 C1 N12 106.8(4) . . ? N22 C1 C2 111.0(4) . . ? N32 C1 C2 111.4(4) . . ? N12 C1 C2 107.2(4) . . ? N12 C11 C12 107.3(6) . . ? C11 C12 C13 105.1(6) . . ? N11 C13 C12 111.6(5) . . ? N21 C23 C22 111.1(5) . . ? C21 C22 C23 105.5(5) . . ? C22 C21 N22 107.1(5) . . ? N31 C33 C32 111.3(5) . . ? C31 C32 C33 104.8(5) . . ? N32 C31 C32 107.7(5) . . ? O1 C2 C1 110.5(4) . . ? O1 C3 C4 109.3(4) . . ? C6 C4 C5 120.2(4) . . ? C6 C4 C3 122.0(4) . . ? C5 C4 C3 117.7(5) . . ? C4 C5 C6 119.0(5) . 16_565 ? C4 C6 C5 120.7(4) . 16_565 ? O41 C41 C42 115.0(12) . . ? O41 C41 C43 129.3(15) . . ? C42 C41 C43 115.6(16) . . ? C23 N21 N22 105.1(4) . . ? C23 N21 Ag 122.6(3) . . ? N22 N21 Ag 119.3(3) . . ? N21 N22 C21 111.1(4) . . ? N21 N22 C1 120.6(4) . . ? C21 N22 C1 128.1(4) . . ? C11 N12 N11 111.0(4) . . ? C11 N12 C1 128.2(4) . . ? N11 N12 C1 120.6(4) . . ? C13 N11 N12 105.0(4) . . ? C13 N11 Ag 128.5(4) . . ? N12 N11 Ag 126.2(3) . . ? C33 N31 N32 105.0(5) . . ? C33 N31 Ag 122.4(4) . 14_455 ? N32 N31 Ag 129.9(3) . 14_455 ? C31 N32 N31 111.1(4) . . ? C31 N32 C1 127.4(4) . . ? N31 N32 C1 121.0(4) . . ? C2 O1 C3 108.6(3) . . ? F3 Sb1A F2 101.3(5) . . ? F3 Sb1A F5 98.4(5) . . ? F2 Sb1A F5 92.6(5) . . ? F3 Sb1A F6 100.9(5) . . ? F2 Sb1A F6 87.0(5) . . ? F5 Sb1A F6 160.4(5) . . ? F3 Sb1A F4 93.9(5) . . ? F2 Sb1A F4 163.6(6) . . ? F5 Sb1A F4 91.4(6) . . ? F6 Sb1A F4 84.0(6) . . ? F3 Sb1A F1 171.9(5) . . ? F2 Sb1A F1 86.7(4) . . ? F5 Sb1A F1 80.1(5) . . ? F6 Sb1A F1 80.3(5) . . ? F4 Sb1A F1 78.3(5) . . ? F5 Sb1B F4 95.8(6) . . ? F5 Sb1B F3 93.9(5) . . ? F4 Sb1B F3 93.2(5) . . ? F5 Sb1B F6 168.8(5) . . ? F4 Sb1B F6 87.9(6) . . ? F3 Sb1B F6 96.5(5) . . ? F5 Sb1B F2 90.2(5) . . ? F4 Sb1B F2 171.2(6) . . ? F3 Sb1B F2 92.8(4) . . ? F6 Sb1B F2 85.0(5) . . ? F5 Sb1B F1 84.7(5) . . ? F4 Sb1B F1 85.3(5) . . ? F3 Sb1B F1 177.8(5) . . ? F6 Sb1B F1 85.0(5) . . ? F2 Sb1B F1 88.9(4) . . ? Sb1B F1 Sb1A 2.83(17) . . ? Sb1A F2 Sb1B 5.0(2) . . ? Sb1A F3 Sb1B 3.50(19) . . ? Sb1B F4 Sb1A 4.19(19) . . ? Sb1B F5 Sb1A 5.7(2) . . ? Sb1B F6 Sb1A 5.50(19) . . ? F8 Sb2 F8 180.0 . 10 ? F8 Sb2 F7 104.5(5) . 12 ? F8 Sb2 F7 75.5(5) 10 12 ? F8 Sb2 F7 104.5(5) . 10 ? F8 Sb2 F7 75.5(5) 10 10 ? F7 Sb2 F7 113.9(4) 12 10 ? F8 Sb2 F7 75.5(5) . 3 ? F8 Sb2 F7 104.5(5) 10 3 ? F7 Sb2 F7 180.0(16) 12 3 ? F7 Sb2 F7 66.1(4) 10 3 ? F8 Sb2 F7 104.5(5) . 11 ? F8 Sb2 F7 75.5(5) 10 11 ? F7 Sb2 F7 113.9(4) 12 11 ? F7 Sb2 F7 113.9(4) 10 11 ? F7 Sb2 F7 66.1(4) 3 11 ? F8 Sb2 F7 75.5(5) . . ? F8 Sb2 F7 104.5(5) 10 . ? F7 Sb2 F7 66.1(4) 12 . ? F7 Sb2 F7 180.0(17) 10 . ? F7 Sb2 F7 113.9(4) 3 . ? F7 Sb2 F7 66.1(4) 11 . ? F8 Sb2 F7 75.5(5) . 2 ? F8 Sb2 F7 104.5(5) 10 2 ? F7 Sb2 F7 66.1(4) 12 2 ? F7 Sb2 F7 66.1(4) 10 2 ? F7 Sb2 F7 113.9(4) 3 2 ? F7 Sb2 F7 180.0(12) 11 2 ? F7 Sb2 F7 113.9(4) . 2 ? 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 N12 C11 C12 C13 -0.8(9) . . . . ? C11 C12 C13 N11 1.2(9) . . . . ? N21 C23 C22 C21 0.4(6) . . . . ? C23 C22 C21 N22 0.1(6) . . . . ? N31 C33 C32 C31 1.2(8) . . . . ? C33 C32 C31 N32 -0.4(7) . . . . ? N22 C1 C2 O1 -52.8(5) . . . . ? N32 C1 C2 O1 68.6(5) . . . . ? N12 C1 C2 O1 -174.9(4) . . . . ? O1 C3 C4 C6 42.0(7) . . . . ? O1 C3 C4 C5 -141.5(4) . . . . ? C6 C4 C5 C6 -1.4(8) . . . 16_565 ? C3 C4 C5 C6 -178.0(4) . . . 16_565 ? C5 C4 C6 C5 1.4(8) . . . 16_565 ? C3 C4 C6 C5 177.8(5) . . . 16_565 ? C22 C23 N21 N22 -0.7(6) . . . . ? C22 C23 N21 Ag 140.2(4) . . . . ? N31 Ag N21 C23 89.1(5) 15 . . . ? N11 Ag N21 C23 -124.4(5) . . . . ? N31 Ag N21 N22 -135.3(3) 15 . . . ? N11 Ag N21 N22 11.2(4) . . . . ? C23 N21 N22 C21 0.7(5) . . . . ? Ag N21 N22 C21 -141.7(3) . . . . ? C23 N21 N22 C1 176.2(4) . . . . ? Ag N21 N22 C1 33.8(5) . . . . ? C22 C21 N22 N21 -0.5(5) . . . . ? C22 C21 N22 C1 -175.5(4) . . . . ? N32 C1 N22 N21 42.1(5) . . . . ? N12 C1 N22 N21 -75.5(5) . . . . ? C2 C1 N22 N21 165.0(4) . . . . ? N32 C1 N22 C21 -143.3(4) . . . . ? N12 C1 N22 C21 99.0(5) . . . . ? C2 C1 N22 C21 -20.4(6) . . . . ? C12 C11 N12 N11 0.3(8) . . . . ? C12 C11 N12 C1 -174.1(6) . . . . ? N22 C1 N12 C11 -131.8(6) . . . . ? N32 C1 N12 C11 109.4(6) . . . . ? C2 C1 N12 C11 -10.0(7) . . . . ? N22 C1 N12 N11 54.3(6) . . . . ? N32 C1 N12 N11 -64.5(6) . . . . ? C2 C1 N12 N11 176.0(4) . . . . ? C12 C13 N11 N12 -1.0(7) . . . . ? C12 C13 N11 Ag 172.7(5) . . . . ? C11 N12 N11 C13 0.4(7) . . . . ? C1 N12 N11 C13 175.3(5) . . . . ? C11 N12 N11 Ag -173.5(4) . . . . ? C1 N12 N11 Ag 1.4(6) . . . . ? N31 Ag N11 C13 -76.5(6) 15 . . . ? N21 Ag N11 C13 159.3(5) . . . . ? N31 Ag N11 N12 96.0(4) 15 . . . ? N21 Ag N11 N12 -28.3(4) . . . . ? C32 C33 N31 N32 -1.5(7) . . . . ? C32 C33 N31 Ag 161.8(5) . . . 14_455 ? C32 C31 N32 N31 -0.6(7) . . . . ? C32 C31 N32 C1 -172.7(5) . . . . ? C33 N31 N32 C31 1.3(6) . . . . ? Ag N31 N32 C31 -160.3(4) 14_455 . . . ? C33 N31 N32 C1 174.0(5) . . . . ? Ag N31 N32 C1 12.4(7) 14_455 . . . ? N22 C1 N32 C31 -140.5(5) . . . . ? N12 C1 N32 C31 -19.9(7) . . . . ? C2 C1 N32 C31 96.9(6) . . . . ? N22 C1 N32 N31 48.1(5) . . . . ? N12 C1 N32 N31 168.7(4) . . . . ? C2 C1 N32 N31 -74.5(6) . . . . ? C1 C2 O1 C3 -178.4(4) . . . . ? C4 C3 O1 C2 -176.1(4) . . . . ? F5 Sb1B F1 Sb1A -86(3) . . . . ? F4 Sb1B F1 Sb1A 178(100) . . . . ? F3 Sb1B F1 Sb1A -137(14) . . . . ? F6 Sb1B F1 Sb1A 90(3) . . . . ? F2 Sb1B F1 Sb1A 5(3) . . . . ? F3 Sb1A F1 Sb1B 12(4) . . . . ? F2 Sb1A F1 Sb1B -175(3) . . . . ? F5 Sb1A F1 Sb1B 92(3) . . . . ? F6 Sb1A F1 Sb1B -88(3) . . . . ? F4 Sb1A F1 Sb1B -2(3) . . . . ? F3 Sb1A F2 Sb1B -178(100) . . . . ? F5 Sb1A F2 Sb1B 82.8(19) . . . . ? F6 Sb1A F2 Sb1B -77.6(19) . . . . ? F4 Sb1A F2 Sb1B -21(2) . . . . ? F1 Sb1A F2 Sb1B 2.8(19) . . . . ? F5 Sb1B F2 Sb1A -92.2(19) . . . . ? F4 Sb1B F2 Sb1A 135(4) . . . . ? F3 Sb1B F2 Sb1A 1.7(19) . . . . ? F6 Sb1B F2 Sb1A 98.0(19) . . . . ? F1 Sb1B F2 Sb1A -177(2) . . . . ? F2 Sb1A F3 Sb1B 177(100) . . . . ? F5 Sb1A F3 Sb1B -88(3) . . . . ? F6 Sb1A F3 Sb1B 88(3) . . . . ? F4 Sb1A F3 Sb1B 4(3) . . . . ? F1 Sb1A F3 Sb1B -9(4) . . . . ? F5 Sb1B F3 Sb1A 88(3) . . . . ? F4 Sb1B F3 Sb1A -176(3) . . . . ? F6 Sb1B F3 Sb1A -88(3) . . . . ? F2 Sb1B F3 Sb1A -3(3) . . . . ? F1 Sb1B F3 Sb1A 139(13) . . . . ? F5 Sb1B F4 Sb1A 97(2) . . . . ? F3 Sb1B F4 Sb1A 3(2) . . . . ? F6 Sb1B F4 Sb1A -94(2) . . . . ? F2 Sb1B F4 Sb1A -130(4) . . . . ? F1 Sb1B F4 Sb1A -179(100) . . . . ? F3 Sb1A F4 Sb1B -177(2) . . . . ? F2 Sb1A F4 Sb1B 26(2) . . . . ? F5 Sb1A F4 Sb1B -78(2) . . . . ? F6 Sb1A F4 Sb1B 83(2) . . . . ? F1 Sb1A F4 Sb1B 1(2) . . . . ? F4 Sb1B F5 Sb1A -128.8(19) . . . . ? F3 Sb1B F5 Sb1A -35.2(18) . . . . ? F6 Sb1B F5 Sb1A 122(3) . . . . ? F2 Sb1B F5 Sb1A 57.7(18) . . . . ? F1 Sb1B F5 Sb1A 146.5(19) . . . . ? F3 Sb1A F5 Sb1B 140.9(19) . . . . ? F2 Sb1A F5 Sb1B -117.3(19) . . . . ? F6 Sb1A F5 Sb1B -29(2) . . . . ? F4 Sb1A F5 Sb1B 46.8(18) . . . . ? F1 Sb1A F5 Sb1B -31.0(18) . . . . ? F5 Sb1B F6 Sb1A -122(3) . . . . ? F4 Sb1B F6 Sb1A 128.2(18) . . . . ? F3 Sb1B F6 Sb1A 35.3(17) . . . . ? F2 Sb1B F6 Sb1A -57.0(18) . . . . ? F1 Sb1B F6 Sb1A -146.3(18) . . . . ? F3 Sb1A F6 Sb1B -140.7(19) . . . . ? F2 Sb1A F6 Sb1B 118.4(19) . . . . ? F5 Sb1A F6 Sb1B 29(2) . . . . ? F4 Sb1A F6 Sb1B -47.9(17) . . . . ? F1 Sb1A F6 Sb1B 31.2(17) . . . . ? _diffrn_measured_fraction_theta_max 0.999 _diffrn_reflns_theta_full 26.37 _diffrn_measured_fraction_theta_full 0.999 _refine_diff_density_max 1.349 _refine_diff_density_min -1.047 _refine_diff_density_rms 0.145 data_plsbaps _database_code_CSD 191728 _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C35.50 H39.25 Ag2 F12 N14.25 O2.25 Sb2' _chemical_formula_weight 1388.80 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' F F 0.0171 0.0103 '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' Sb Sb -0.5866 1.5461 '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 10.4341(6) _cell_length_b 15.4008(9) _cell_length_c 15.8447(9) _cell_angle_alpha 77.7240(10) _cell_angle_beta 77.4120(10) _cell_angle_gamma 78.3260(10) _cell_volume 2395.4(2) _cell_formula_units_Z 2 _cell_measurement_temperature 150(1) _cell_measurement_reflns_used 8025 _cell_measurement_theta_min 2.628 _cell_measurement_theta_max 26.358 _exptl_crystal_description block _exptl_crystal_colour colorless _exptl_crystal_size_max 0.44 _exptl_crystal_size_mid 0.28 _exptl_crystal_size_min 0.24 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.925 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1348 _exptl_absorpt_coefficient_mu 2.017 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.4708 _exptl_absorpt_correction_T_max 0.6650 _exptl_absorpt_process_details '(SADABS, Bruker, 1997)' _exptl_special_details ; ? ; _diffrn_ambient_temperature 150(1) _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 APEX CCD diffractometer' _diffrn_measurement_method 'omega scans' _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% <1 _diffrn_reflns_number 22228 _diffrn_reflns_av_R_equivalents 0.0291 _diffrn_reflns_av_sigmaI/netI 0.0456 _diffrn_reflns_limit_h_min -13 _diffrn_reflns_limit_h_max 12 _diffrn_reflns_limit_k_min -19 _diffrn_reflns_limit_k_max 19 _diffrn_reflns_limit_l_min -19 _diffrn_reflns_limit_l_max 19 _diffrn_reflns_theta_min 1.74 _diffrn_reflns_theta_max 26.40 _reflns_number_total 9746 _reflns_number_gt 7889 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'SMART NT V5.625 (Bruker, 2000)' _computing_cell_refinement 'SAINT+ NT V6.02a (Bruker, 1998)' _computing_data_reduction 'SAINT+ NT V6.02a' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'SHELXTL V5.1 (Sheldrick, 1997)' _computing_publication_material 'SHELXTL V5.1' _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^)+(0.0340P)^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 9746 _refine_ls_number_parameters 622 _refine_ls_number_restraints 7 _refine_ls_R_factor_all 0.0420 _refine_ls_R_factor_gt 0.0339 _refine_ls_wR_factor_ref 0.0791 _refine_ls_wR_factor_gt 0.0771 _refine_ls_goodness_of_fit_ref 1.013 _refine_ls_restrained_S_all 1.019 _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 0.35699(3) 0.28417(2) 0.29998(2) 0.03457(8) Uani 1 1 d . . . Ag2 Ag 0.88261(3) 0.24019(2) 0.28091(2) 0.03499(8) Uani 1 1 d . . . C1 C 0.6238(3) 0.1015(2) 0.3172(2) 0.0217(7) Uani 1 1 d . . . C2 C 0.7421(3) 0.0255(2) 0.3269(2) 0.0239(7) Uani 1 1 d . . . H2A H 0.7572 -0.0106 0.2797 0.029 Uiso 1 1 calc R . . H2B H 0.8238 0.0505 0.3229 0.029 Uiso 1 1 calc R . . C3 C 0.8269(3) -0.0880(2) 0.4367(2) 0.0288(8) Uani 1 1 d . . . H3A H 0.8781 -0.1172 0.3869 0.035 Uiso 1 1 calc R . . H3B H 0.7975 -0.1360 0.4853 0.035 Uiso 1 1 calc R . . C4 C 0.9165(3) -0.0400(2) 0.4664(2) 0.0239(7) Uani 1 1 d . . . C5 C 0.8656(3) 0.0308(2) 0.5126(2) 0.0255(8) Uani 1 1 d . . . H5 H 0.7727 0.0528 0.5210 0.031 Uiso 1 1 calc R . . C6 C 0.9471(3) 0.0698(2) 0.5467(2) 0.0264(8) Uani 1 1 d . . . H6 H 0.9095 0.1170 0.5791 0.032 Uiso 1 1 calc R . . C11 C 0.7250(4) 0.1384(3) 0.1565(2) 0.0313(8) Uani 1 1 d . . . H11 H 0.7808 0.0825 0.1495 0.038 Uiso 1 1 calc R . . C12 C 0.7060(4) 0.2113(3) 0.0922(2) 0.0385(10) Uani 1 1 d . . . H12 H 0.7459 0.2173 0.0318 0.046 Uiso 1 1 calc R . . C13 C 0.6148(4) 0.2757(3) 0.1346(2) 0.0340(9) Uani 1 1 d . . . H13 H 0.5830 0.3343 0.1058 0.041 Uiso 1 1 calc R . . C21 C 0.4912(4) -0.0163(2) 0.3105(2) 0.0300(8) Uani 1 1 d . . . H21 H 0.5606 -0.0666 0.3059 0.036 Uiso 1 1 calc R . . C22 C 0.3633(4) -0.0132(3) 0.3038(2) 0.0340(9) Uani 1 1 d . . . H22 H 0.3242 -0.0605 0.2951 0.041 Uiso 1 1 calc R . . C23 C 0.3011(4) 0.0744(3) 0.3125(2) 0.0331(9) Uani 1 1 d . . . H23 H 0.2098 0.0963 0.3104 0.040 Uiso 1 1 calc R . . C31 C 0.5249(3) 0.1448(2) 0.4663(2) 0.0252(8) Uani 1 1 d . . . H31 H 0.4590 0.1068 0.4860 0.030 Uiso 1 1 calc R . . C32 C 0.5565(4) 0.1994(2) 0.5131(2) 0.0286(8) Uani 1 1 d . . . H32 H 0.5169 0.2083 0.5712 0.034 Uiso 1 1 calc R . . C33 C 0.6598(4) 0.2398(2) 0.4572(2) 0.0294(8) Uani 1 1 d . . . H33 H 0.7020 0.2819 0.4723 0.035 Uiso 1 1 calc R . . C41 C 1.0396(4) 0.4341(3) 0.3812(2) 0.0337(9) Uani 1 1 d . . . H41 H 1.0527 0.4948 0.3735 0.040 Uiso 1 1 calc R . . C42 C 1.0049(4) 0.3796(3) 0.4588(3) 0.0402(10) Uani 1 1 d . . . H42 H 0.9900 0.3936 0.5161 0.048 Uiso 1 1 calc R . . C43 C 0.9959(4) 0.2995(3) 0.4366(2) 0.0343(9) Uani 1 1 d . . . H43 H 0.9727 0.2484 0.4784 0.041 Uiso 1 1 calc R . . C51 C 0.8588(4) 0.5396(3) 0.1938(2) 0.0324(9) Uani 1 1 d . . . H51 H 0.8991 0.5922 0.1792 0.039 Uiso 1 1 calc R . . C52 C 0.7268(4) 0.5370(3) 0.2059(3) 0.0361(9) Uani 1 1 d . . . H52 H 0.6568 0.5869 0.2007 0.043 Uiso 1 1 calc R . . C53 C 0.7154(4) 0.4466(3) 0.2275(3) 0.0358(9) Uani 1 1 d . . . H53 H 0.6334 0.4246 0.2395 0.043 Uiso 1 1 calc R . . C61 C 1.0930(4) 0.3415(3) 0.0958(2) 0.0322(9) Uani 1 1 d . . . H61 H 1.0174 0.3708 0.0705 0.039 Uiso 1 1 calc R . . C62 C 1.1963(4) 0.2817(3) 0.0609(3) 0.0378(10) Uani 1 1 d . . . H62 H 1.2058 0.2596 0.0079 0.045 Uiso 1 1 calc R . . C63 C 1.2840(4) 0.2602(3) 0.1193(3) 0.0364(9) Uani 1 1 d . . . H63 H 1.3656 0.2196 0.1117 0.044 Uiso 1 1 calc R . . N71 N 0.3437(4) 0.3576(2) 0.4064(3) 0.0485(9) Uani 1 1 d D . . C71 C 0.3316(4) 0.3827(3) 0.4686(3) 0.0481(11) Uani 1 1 d D . . C72 C 0.3153(6) 0.4136(4) 0.5515(3) 0.0693(16) Uani 1 1 d D . . H72A H 0.2320 0.4562 0.5601 0.104 Uiso 1 1 calc R . . H72B H 0.3903 0.4434 0.5505 0.104 Uiso 1 1 calc R . . H72C H 0.3127 0.3619 0.5998 0.104 Uiso 1 1 calc R . . N81 N 1.0108(3) 0.1330(2) 0.2107(2) 0.0429(9) Uani 1 1 d . . . C81 C 1.0733(4) 0.0894(3) 0.1632(3) 0.0452(11) Uani 1 1 d . . . C82 C 1.1552(6) 0.0337(4) 0.1012(4) 0.0731(16) Uani 1 1 d . . . H82A H 1.1180 0.0466 0.0473 0.110 Uiso 1 1 calc R . . H82B H 1.1566 -0.0300 0.1275 0.110 Uiso 1 1 calc R . . H82C H 1.2462 0.0472 0.0871 0.110 Uiso 1 1 calc R . . C101 C 1.0574(3) 0.4220(2) 0.2232(2) 0.0239(7) Uani 1 1 d . . . C102 C 1.1400(3) 0.4983(2) 0.1952(2) 0.0246(8) Uani 1 1 d . . . H10A H 1.0998 0.5478 0.2286 0.029 Uiso 1 1 calc R . . H10B H 1.2321 0.4761 0.2058 0.029 Uiso 1 1 calc R . . C103 C 1.2341(4) 0.5888(3) 0.0651(2) 0.0336(9) Uani 1 1 d . . . H10C H 1.2386 0.6258 0.1081 0.040 Uiso 1 1 calc R . . H10D H 1.2022 0.6301 0.0142 0.040 Uiso 1 1 calc R . . C104 C 1.3713(4) 0.5406(2) 0.0348(2) 0.0281(8) Uani 1 1 d . . . C105 C 1.3893(4) 0.4723(3) -0.0135(2) 0.0321(9) Uani 1 1 d . . . H15A H 1.3130 0.4532 -0.0243 0.039 Uiso 1 1 d R . . C106 C 1.4832(4) 0.5672(3) 0.0485(2) 0.0321(9) Uani 1 1 d . . . H16A H 1.4732 0.6129 0.0838 0.039 Uiso 1 1 d R . . N11 N 0.5786(3) 0.2457(2) 0.2187(2) 0.0304(7) Uani 1 1 d . . . N12 N 0.6498(3) 0.16023(18) 0.23222(17) 0.0220(6) Uani 1 1 d . . . N21 N 0.3841(3) 0.1233(2) 0.3240(2) 0.0290(7) Uani 1 1 d . . . N22 N 0.5023(3) 0.06519(19) 0.32494(18) 0.0239(6) Uani 1 1 d . . . N31 N 0.6915(3) 0.21213(19) 0.38050(19) 0.0268(7) Uani 1 1 d . . . N32 N 0.6050(3) 0.15457(18) 0.38652(17) 0.0217(6) Uani 1 1 d . . . N41 N 1.0230(3) 0.3013(2) 0.3506(2) 0.0314(7) Uani 1 1 d . . . N42 N 1.0521(3) 0.38597(18) 0.31660(18) 0.0233(6) Uani 1 1 d . . . N51 N 0.8336(3) 0.3945(2) 0.2294(2) 0.0317(7) Uani 1 1 d . . . N52 N 0.9224(3) 0.45366(19) 0.20617(19) 0.0261(7) Uani 1 1 d . . . N61 N 1.2404(3) 0.3031(2) 0.1871(2) 0.0300(7) Uani 1 1 d . . . N62 N 1.1190(3) 0.35082(19) 0.17299(18) 0.0245(6) Uani 1 1 d . . . O1 O 0.7109(2) -0.02872(15) 0.40982(15) 0.0255(5) Uani 1 1 d . . . O2 O 1.1398(2) 0.52861(16) 0.10492(15) 0.0293(6) Uani 1 1 d . . . Sb1 Sb 0.08637(4) 0.18092(2) 0.82242(2) 0.06029(11) Uani 1 1 d . . . F11 F 0.2287(3) 0.1748(2) 0.7283(2) 0.0697(8) Uani 1 1 d . . . F12 F 0.1546(5) 0.0655(2) 0.8731(2) 0.1255(17) Uani 1 1 d . . . F13 F -0.0078(3) 0.1293(2) 0.7634(2) 0.0713(8) Uani 1 1 d . . . F14 F -0.0565(5) 0.1832(3) 0.9163(2) 0.148(2) Uani 1 1 d . . . F15 F 0.0188(3) 0.29549(18) 0.7721(2) 0.0845(10) Uani 1 1 d . . . F16 F 0.1881(4) 0.2318(3) 0.8775(3) 0.1225(17) Uani 1 1 d . . . Sb2 Sb 0.67360(3) 0.342534(18) 0.681440(18) 0.03555(8) Uani 1 1 d . . . F21 F 0.7612(3) 0.23979(17) 0.63550(18) 0.0608(7) Uani 1 1 d . . . F22 F 0.7064(3) 0.28813(19) 0.79268(16) 0.0588(7) Uani 1 1 d . . . F23 F 0.5129(2) 0.2986(2) 0.70512(19) 0.0650(8) Uani 1 1 d . . . F24 F 0.5873(3) 0.44625(18) 0.72669(18) 0.0650(8) Uani 1 1 d . . . F25 F 0.6381(3) 0.39829(18) 0.57007(17) 0.0595(7) Uani 1 1 d . . . F26 F 0.8325(2) 0.38890(19) 0.65411(16) 0.0555(7) Uani 1 1 d . . . O1SA O 0.5000 0.0000 1.0000 0.082(3) Uiso 0.25 2 d SPD . 1 C1SA C 0.479(3) 0.0463(13) 0.9185(12) 0.093(8) Uiso 0.25 1 d PD A 1 H1S1 H 0.5355 0.0109 0.8746 0.112 Uiso 0.25 1 calc PR A 1 H1S2 H 0.3853 0.0456 0.9155 0.112 Uiso 0.25 1 calc PR A 1 C2SA C 0.5003(14) 0.1337(8) 0.8906(8) 0.074(4) Uiso 0.25 1 d PD A 1 H2S1 H 0.5395 0.1516 0.9338 0.110 Uiso 0.25 1 calc PR A 1 H2S2 H 0.4154 0.1733 0.8842 0.110 Uiso 0.25 1 calc PR A 1 H2S3 H 0.5613 0.1386 0.8338 0.110 Uiso 0.25 1 calc PR A 1 O1SB O 0.5000 0.0000 1.0000 0.082(3) Uiso 0.25 2 d SPD . 2 C1SB C 0.501(2) 0.1008(10) 0.9789(12) 0.046(6) Uiso 0.25 1 d PD B 2 H1S3 H 0.4221 0.1319 1.0146 0.055 Uiso 0.25 1 calc PR B 2 H1S4 H 0.5816 0.1134 0.9945 0.055 Uiso 0.25 1 calc PR B 2 C2SB C 0.5003(14) 0.1337(8) 0.8906(8) 0.074(4) Uiso 0.25 1 d PD B 2 H2S4 H 0.5912 0.1395 0.8597 0.110 Uiso 0.25 1 calc PR B 2 H2S5 H 0.4434 0.1928 0.8838 0.110 Uiso 0.25 1 calc PR B 2 H2S6 H 0.4657 0.0920 0.8658 0.110 Uiso 0.25 1 calc PR B 2 N1S N 0.4925(14) 0.0756(9) 1.0744(8) 0.045(3) Uiso 0.25 1 d PD C 3 C3S C 0.509(3) 0.0990(14) 1.0033(10) 0.062(8) Uiso 0.25 1 d PD C 3 C4S C 0.515(2) 0.1526(13) 0.9159(10) 0.050(5) Uiso 0.25 1 d PD C 3 H4S1 H 0.4953 0.1179 0.8765 0.075 Uiso 0.25 1 calc PR C 3 H4S2 H 0.6040 0.1684 0.8942 0.075 Uiso 0.25 1 calc PR C 3 H4S3 H 0.4490 0.2078 0.9180 0.075 Uiso 0.25 1 calc PR C 3 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 0.02906(16) 0.03447(17) 0.03832(17) -0.00669(13) -0.00745(13) 0.00073(12) Ag2 0.03190(17) 0.03525(17) 0.03974(17) -0.00569(13) -0.00246(13) -0.01526(13) C1 0.0202(17) 0.0217(17) 0.0223(17) -0.0016(14) -0.0026(14) -0.0051(14) C2 0.0210(18) 0.0249(18) 0.0241(18) -0.0016(14) -0.0044(14) -0.0026(14) C3 0.0264(19) 0.0254(19) 0.033(2) -0.0009(16) -0.0088(16) -0.0010(15) C4 0.0228(18) 0.0237(18) 0.0225(17) 0.0015(14) -0.0061(14) -0.0012(14) C5 0.0200(18) 0.0261(19) 0.0274(19) -0.0019(15) -0.0052(15) 0.0007(15) C6 0.0255(19) 0.0245(18) 0.0259(19) -0.0039(15) -0.0033(15) 0.0011(15) C11 0.034(2) 0.033(2) 0.0255(19) -0.0063(16) -0.0037(16) -0.0048(17) C12 0.047(3) 0.042(2) 0.0228(19) 0.0011(17) -0.0008(18) -0.011(2) C13 0.034(2) 0.032(2) 0.032(2) 0.0071(17) -0.0088(18) -0.0064(17) C21 0.031(2) 0.028(2) 0.030(2) -0.0025(16) -0.0040(16) -0.0095(16) C22 0.033(2) 0.038(2) 0.035(2) -0.0058(18) -0.0064(17) -0.0163(18) C23 0.0220(19) 0.046(2) 0.031(2) 0.0025(18) -0.0083(16) -0.0122(17) C31 0.0191(18) 0.0260(18) 0.0266(19) 0.0016(15) -0.0040(15) -0.0013(14) C32 0.028(2) 0.033(2) 0.0228(18) -0.0049(16) -0.0050(15) 0.0005(16) C33 0.029(2) 0.030(2) 0.032(2) -0.0115(16) -0.0097(16) -0.0009(16) C41 0.038(2) 0.032(2) 0.031(2) -0.0124(17) 0.0028(17) -0.0065(17) C42 0.041(2) 0.050(3) 0.025(2) -0.0078(19) 0.0032(18) -0.008(2) C43 0.026(2) 0.042(2) 0.031(2) 0.0089(17) -0.0050(17) -0.0124(17) C51 0.032(2) 0.030(2) 0.034(2) -0.0032(17) -0.0093(17) -0.0028(17) C52 0.022(2) 0.042(2) 0.044(2) -0.0121(19) -0.0082(17) 0.0026(17) C53 0.0191(19) 0.045(2) 0.044(2) -0.0089(19) -0.0063(17) -0.0052(17) C61 0.035(2) 0.037(2) 0.029(2) -0.0060(17) -0.0071(17) -0.0134(18) C62 0.040(2) 0.045(2) 0.033(2) -0.0183(19) 0.0012(18) -0.014(2) C63 0.028(2) 0.040(2) 0.043(2) -0.0201(19) 0.0024(18) -0.0035(17) N71 0.046(2) 0.048(2) 0.054(2) -0.0168(19) -0.0218(19) 0.0081(18) C71 0.044(3) 0.046(3) 0.056(3) -0.017(2) -0.025(2) 0.013(2) C72 0.071(4) 0.076(4) 0.065(3) -0.033(3) -0.028(3) 0.015(3) N81 0.035(2) 0.044(2) 0.053(2) -0.0148(19) -0.0007(17) -0.0154(17) C81 0.036(2) 0.049(3) 0.054(3) -0.010(2) -0.007(2) -0.016(2) C82 0.070(4) 0.069(4) 0.075(4) -0.033(3) 0.015(3) -0.009(3) C101 0.0198(18) 0.0259(18) 0.0259(18) -0.0047(15) -0.0033(14) -0.0045(14) C102 0.0220(18) 0.0247(18) 0.0268(19) -0.0034(15) -0.0022(15) -0.0071(15) C103 0.032(2) 0.033(2) 0.032(2) 0.0039(17) -0.0026(17) -0.0115(17) C104 0.028(2) 0.035(2) 0.0182(17) 0.0028(15) -0.0004(15) -0.0108(16) C105 0.031(2) 0.042(2) 0.0257(19) 0.0007(17) -0.0043(16) -0.0181(18) C106 0.037(2) 0.037(2) 0.0226(19) -0.0038(16) -0.0019(16) -0.0129(18) N11 0.0272(17) 0.0260(16) 0.0317(17) 0.0042(13) -0.0023(14) -0.0026(13) N12 0.0191(15) 0.0240(15) 0.0210(14) 0.0005(12) -0.0030(12) -0.0047(12) N21 0.0193(15) 0.0311(17) 0.0348(17) 0.0003(14) -0.0070(13) -0.0044(13) N22 0.0199(15) 0.0242(15) 0.0269(15) 0.0000(12) -0.0065(12) -0.0047(12) N31 0.0260(16) 0.0268(16) 0.0288(16) -0.0043(13) -0.0057(13) -0.0067(13) N32 0.0202(15) 0.0221(15) 0.0221(15) -0.0015(12) -0.0032(12) -0.0048(12) N41 0.0351(18) 0.0277(17) 0.0315(17) 0.0036(13) -0.0082(14) -0.0125(14) N42 0.0199(15) 0.0240(15) 0.0250(15) -0.0037(12) -0.0012(12) -0.0054(12) N51 0.0219(16) 0.0352(18) 0.0388(18) -0.0037(15) -0.0058(14) -0.0094(14) N52 0.0196(15) 0.0277(16) 0.0313(16) -0.0036(13) -0.0053(13) -0.0059(13) N61 0.0256(17) 0.0294(17) 0.0345(17) -0.0094(14) -0.0040(14) -0.0013(13) N62 0.0218(15) 0.0280(16) 0.0245(15) -0.0053(13) -0.0042(12) -0.0049(13) O1 0.0206(13) 0.0261(13) 0.0271(13) 0.0023(10) -0.0051(10) -0.0039(10) O2 0.0270(14) 0.0349(14) 0.0252(13) 0.0004(11) -0.0015(11) -0.0123(11) Sb1 0.0894(3) 0.04037(18) 0.0491(2) -0.02339(15) -0.02102(18) 0.01926(17) F11 0.0631(19) 0.073(2) 0.085(2) -0.0392(17) -0.0142(16) -0.0104(15) F12 0.224(5) 0.057(2) 0.073(2) -0.0123(18) -0.052(3) 0.055(3) F13 0.070(2) 0.071(2) 0.081(2) -0.0324(17) -0.0018(16) -0.0222(16) F14 0.216(5) 0.104(3) 0.079(3) -0.036(2) 0.057(3) 0.007(3) F15 0.084(2) 0.0380(16) 0.140(3) -0.0239(18) -0.052(2) 0.0131(15) F16 0.170(4) 0.110(3) 0.120(3) -0.079(3) -0.103(3) 0.046(3) Sb2 0.02930(15) 0.04153(16) 0.03888(16) -0.01802(12) -0.00081(12) -0.00722(12) F21 0.0640(18) 0.0525(16) 0.0718(18) -0.0374(14) -0.0191(15) 0.0119(13) F22 0.0649(18) 0.0722(19) 0.0438(15) -0.0104(13) -0.0103(13) -0.0205(15) F23 0.0377(15) 0.078(2) 0.084(2) -0.0178(16) -0.0055(14) -0.0240(14) F24 0.0640(18) 0.0539(17) 0.0736(19) -0.0356(15) 0.0083(15) 0.0013(14) F25 0.0722(19) 0.0609(17) 0.0489(15) -0.0132(13) -0.0218(14) -0.0034(14) F26 0.0417(15) 0.083(2) 0.0498(15) -0.0256(14) 0.0077(12) -0.0304(14) _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 N71 2.189(4) . ? Ag1 N61 2.312(3) 1_455 ? Ag1 N21 2.392(3) . ? Ag1 N11 2.415(3) . ? Ag2 N81 2.235(4) . ? Ag2 N31 2.310(3) . ? Ag2 N51 2.332(3) . ? Ag2 N41 2.441(3) . ? C1 N22 1.457(4) . ? C1 N12 1.458(4) . ? C1 N32 1.462(4) . ? C1 C2 1.530(4) . ? C2 O1 1.410(4) . ? C3 O1 1.446(4) . ? C3 C4 1.503(5) . ? C4 C6 1.388(5) 2_756 ? C4 C5 1.394(5) . ? C5 C6 1.386(5) . ? C6 C4 1.388(5) 2_756 ? C11 N12 1.349(4) . ? C11 C12 1.360(5) . ? C12 C13 1.400(5) . ? C13 N11 1.312(5) . ? C21 C22 1.351(5) . ? C21 N22 1.355(4) . ? C22 C23 1.396(5) . ? C23 N21 1.320(5) . ? C31 N32 1.352(4) . ? C31 C32 1.361(5) . ? C32 C33 1.397(5) . ? C33 N31 1.324(4) . ? C41 C42 1.355(5) . ? C41 N42 1.356(4) . ? C42 C43 1.380(6) . ? C43 N41 1.324(5) . ? C51 N52 1.349(5) . ? C51 C52 1.356(5) . ? C52 C53 1.384(5) . ? C53 N51 1.331(5) . ? C61 N62 1.351(4) . ? C61 C62 1.367(5) . ? C62 C63 1.386(6) . ? C63 N61 1.329(5) . ? N71 C71 1.105(5) . ? C71 C72 1.455(6) . ? N81 C81 1.125(5) . ? C81 C82 1.459(6) . ? C101 N62 1.452(4) . ? C101 N52 1.459(4) . ? C101 N42 1.459(4) . ? C101 C102 1.532(5) . ? C102 O2 1.407(4) . ? C103 O2 1.441(4) . ? C103 C104 1.501(5) . ? C104 C106 1.385(5) . ? C104 C105 1.388(5) . ? C105 C106 1.393(5) 2_865 ? C106 C105 1.393(5) 2_865 ? N11 N12 1.373(4) . ? N21 N22 1.370(4) . ? N31 N32 1.364(4) . ? N41 N42 1.368(4) . ? N51 N52 1.369(4) . ? N61 N62 1.368(4) . ? N61 Ag1 2.312(3) 1_655 ? Sb1 F15 1.841(3) . ? Sb1 F12 1.855(3) . ? Sb1 F14 1.862(4) . ? Sb1 F11 1.865(3) . ? Sb1 F13 1.872(3) . ? Sb1 F16 1.880(3) . ? Sb2 F22 1.856(3) . ? Sb2 F26 1.866(2) . ? Sb2 F21 1.866(2) . ? Sb2 F23 1.868(2) . ? Sb2 F24 1.871(2) . ? Sb2 F25 1.871(3) . ? O1SA C1SA 1.376(16) . ? O1SA C1SA 1.376(16) 2_657 ? C1SA C2SA 1.372(16) . ? N1S C3S 1.093(7) . ? C3S C4S 1.449(8) . ? 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 N71 Ag1 N61 134.13(12) . 1_455 ? N71 Ag1 N21 121.93(12) . . ? N61 Ag1 N21 93.79(10) 1_455 . ? N71 Ag1 N11 115.22(12) . . ? N61 Ag1 N11 98.40(10) 1_455 . ? N21 Ag1 N11 78.20(10) . . ? N81 Ag2 N31 121.13(11) . . ? N81 Ag2 N51 128.92(12) . . ? N31 Ag2 N51 102.41(10) . . ? N81 Ag2 N41 108.19(11) . . ? N31 Ag2 N41 109.20(10) . . ? N51 Ag2 N41 77.79(10) . . ? N22 C1 N12 109.7(3) . . ? N22 C1 N32 108.6(3) . . ? N12 C1 N32 108.7(3) . . ? N22 C1 C2 110.7(3) . . ? N12 C1 C2 109.8(3) . . ? N32 C1 C2 109.3(3) . . ? O1 C2 C1 107.1(3) . . ? O1 C3 C4 113.1(3) . . ? C6 C4 C5 118.1(3) 2_756 . ? C6 C4 C3 120.1(3) 2_756 . ? C5 C4 C3 121.6(3) . . ? C6 C5 C4 121.7(3) . . ? C5 C6 C4 120.2(3) . 2_756 ? N12 C11 C12 107.3(3) . . ? C11 C12 C13 104.9(3) . . ? N11 C13 C12 112.1(3) . . ? C22 C21 N22 107.6(3) . . ? C21 C22 C23 105.1(3) . . ? N21 C23 C22 112.1(3) . . ? N32 C31 C32 107.1(3) . . ? C31 C32 C33 105.2(3) . . ? N31 C33 C32 111.8(3) . . ? C42 C41 N42 107.3(3) . . ? C41 C42 C43 105.1(3) . . ? N41 C43 C42 112.8(3) . . ? N52 C51 C52 107.4(3) . . ? C51 C52 C53 105.6(3) . . ? N51 C53 C52 111.6(3) . . ? N62 C61 C62 106.9(3) . . ? C61 C62 C63 105.3(3) . . ? N61 C63 C62 112.0(3) . . ? C71 N71 Ag1 168.9(4) . . ? N71 C71 C72 178.6(6) . . ? C81 N81 Ag2 168.6(4) . . ? N81 C81 C82 179.3(5) . . ? N62 C101 N52 108.2(3) . . ? N62 C101 N42 109.3(3) . . ? N52 C101 N42 109.3(3) . . ? N62 C101 C102 109.1(3) . . ? N52 C101 C102 111.0(3) . . ? N42 C101 C102 109.9(3) . . ? O2 C102 C101 105.9(3) . . ? O2 C103 C104 113.1(3) . . ? C106 C104 C105 118.3(3) . . ? C106 C104 C103 121.1(3) . . ? C105 C104 C103 120.4(3) . . ? C104 C105 C106 120.6(3) . 2_865 ? C104 C106 C105 121.1(3) . 2_865 ? C13 N11 N12 104.4(3) . . ? C13 N11 Ag1 123.6(2) . . ? N12 N11 Ag1 121.8(2) . . ? C11 N12 N11 111.2(3) . . ? C11 N12 C1 128.1(3) . . ? N11 N12 C1 120.0(3) . . ? C23 N21 N22 104.3(3) . . ? C23 N21 Ag1 126.9(2) . . ? N22 N21 Ag1 126.0(2) . . ? C21 N22 N21 110.9(3) . . ? C21 N22 C1 127.8(3) . . ? N21 N22 C1 118.9(3) . . ? C33 N31 N32 104.3(3) . . ? C33 N31 Ag2 122.4(2) . . ? N32 N31 Ag2 132.1(2) . . ? C31 N32 N31 111.6(3) . . ? C31 N32 C1 128.4(3) . . ? N31 N32 C1 119.0(3) . . ? C43 N41 N42 103.7(3) . . ? C43 N41 Ag2 120.3(2) . . ? N42 N41 Ag2 119.0(2) . . ? C41 N42 N41 111.1(3) . . ? C41 N42 C101 126.5(3) . . ? N41 N42 C101 120.3(3) . . ? C53 N51 N52 104.3(3) . . ? C53 N51 Ag2 129.1(3) . . ? N52 N51 Ag2 126.0(2) . . ? C51 N52 N51 111.0(3) . . ? C51 N52 C101 127.4(3) . . ? N51 N52 C101 118.8(3) . . ? C63 N61 N62 104.2(3) . . ? C63 N61 Ag1 122.6(3) . 1_655 ? N62 N61 Ag1 133.1(2) . 1_655 ? C61 N62 N61 111.4(3) . . ? C61 N62 C101 127.1(3) . . ? N61 N62 C101 118.5(3) . . ? C2 O1 C3 112.2(3) . . ? C102 O2 C103 112.4(3) . . ? F15 Sb1 F12 179.9(2) . . ? F15 Sb1 F14 90.48(18) . . ? F12 Sb1 F14 89.6(2) . . ? F15 Sb1 F11 90.86(15) . . ? F12 Sb1 F11 89.09(17) . . ? F14 Sb1 F11 178.11(16) . . ? F15 Sb1 F13 91.71(14) . . ? F12 Sb1 F13 88.29(17) . . ? F14 Sb1 F13 89.88(19) . . ? F11 Sb1 F13 88.75(12) . . ? F15 Sb1 F16 88.65(15) . . ? F12 Sb1 F16 91.35(18) . . ? F14 Sb1 F16 92.8(2) . . ? F11 Sb1 F16 88.56(16) . . ? F13 Sb1 F16 177.28(16) . . ? F22 Sb2 F26 91.25(12) . . ? F22 Sb2 F21 91.24(12) . . ? F26 Sb2 F21 90.18(12) . . ? F22 Sb2 F23 90.75(12) . . ? F26 Sb2 F23 177.97(13) . . ? F21 Sb2 F23 90.08(13) . . ? F22 Sb2 F24 89.03(13) . . ? F26 Sb2 F24 89.21(12) . . ? F21 Sb2 F24 179.34(13) . . ? F23 Sb2 F24 90.52(13) . . ? F22 Sb2 F25 179.14(12) . . ? F26 Sb2 F25 89.22(12) . . ? F21 Sb2 F25 89.47(12) . . ? F23 Sb2 F25 88.77(13) . . ? F24 Sb2 F25 90.26(12) . . ? C1SA O1SA C1SA 180.000(6) . 2_657 ? C2SA C1SA O1SA 121.1(16) . . ? N1S C3S C4S 165(2) . . ? 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 N22 C1 C2 O1 -58.6(3) . . . . ? N12 C1 C2 O1 -179.9(3) . . . . ? N32 C1 C2 O1 60.9(3) . . . . ? O1 C3 C4 C6 -148.3(3) . . . 2_756 ? O1 C3 C4 C5 36.2(4) . . . . ? C6 C4 C5 C6 -1.4(6) 2_756 . . . ? C3 C4 C5 C6 174.2(3) . . . . ? C4 C5 C6 C4 1.4(6) . . . 2_756 ? N12 C11 C12 C13 -0.7(4) . . . . ? C11 C12 C13 N11 -0.4(5) . . . . ? N22 C21 C22 C23 1.6(4) . . . . ? C21 C22 C23 N21 -0.1(4) . . . . ? N32 C31 C32 C33 -1.0(4) . . . . ? C31 C32 C33 N31 -0.3(4) . . . . ? N42 C41 C42 C43 -0.9(4) . . . . ? C41 C42 C43 N41 0.1(5) . . . . ? N52 C51 C52 C53 1.1(4) . . . . ? C51 C52 C53 N51 0.3(5) . . . . ? N62 C61 C62 C63 -2.2(4) . . . . ? C61 C62 C63 N61 0.0(5) . . . . ? N61 Ag1 N71 C71 115.0(19) 1_455 . . . ? N21 Ag1 N71 C71 -21(2) . . . . ? N11 Ag1 N71 C71 -112.1(19) . . . . ? Ag1 N71 C71 C72 7(24) . . . . ? N31 Ag2 N81 C81 127.9(17) . . . . ? N51 Ag2 N81 C81 -16.2(18) . . . . ? N41 Ag2 N81 C81 -105.0(17) . . . . ? Ag2 N81 C81 C82 50(51) . . . . ? N62 C101 C102 O2 60.1(3) . . . . ? N52 C101 C102 O2 -59.0(3) . . . . ? N42 C101 C102 O2 179.9(3) . . . . ? O2 C103 C104 C106 -137.7(3) . . . . ? O2 C103 C104 C105 47.2(5) . . . . ? C106 C104 C105 C106 -1.1(6) . . . 2_865 ? C103 C104 C105 C106 174.2(3) . . . 2_865 ? C105 C104 C106 C105 1.1(6) . . . 2_865 ? C103 C104 C106 C105 -174.2(3) . . . 2_865 ? C12 C13 N11 N12 1.2(4) . . . . ? C12 C13 N11 Ag1 -144.3(3) . . . . ? N71 Ag1 N11 C13 -117.6(3) . . . . ? N61 Ag1 N11 C13 30.3(3) 1_455 . . . ? N21 Ag1 N11 C13 122.5(3) . . . . ? N71 Ag1 N11 N12 102.6(3) . . . . ? N61 Ag1 N11 N12 -109.5(2) 1_455 . . . ? N21 Ag1 N11 N12 -17.4(2) . . . . ? C12 C11 N12 N11 1.5(4) . . . . ? C12 C11 N12 C1 171.9(3) . . . . ? C13 N11 N12 C11 -1.7(4) . . . . ? Ag1 N11 N12 C11 144.6(2) . . . . ? C13 N11 N12 C1 -173.0(3) . . . . ? Ag1 N11 N12 C1 -26.7(4) . . . . ? N22 C1 N12 C11 -92.5(4) . . . . ? N32 C1 N12 C11 149.0(3) . . . . ? C2 C1 N12 C11 29.5(4) . . . . ? N22 C1 N12 N11 77.2(4) . . . . ? N32 C1 N12 N11 -41.4(4) . . . . ? C2 C1 N12 N11 -160.9(3) . . . . ? C22 C23 N21 N22 -1.5(4) . . . . ? C22 C23 N21 Ag1 160.2(2) . . . . ? N71 Ag1 N21 C23 118.2(3) . . . . ? N61 Ag1 N21 C23 -31.5(3) 1_455 . . . ? N11 Ag1 N21 C23 -129.3(3) . . . . ? N71 Ag1 N21 N22 -84.0(3) . . . . ? N61 Ag1 N21 N22 126.3(3) 1_455 . . . ? N11 Ag1 N21 N22 28.5(3) . . . . ? C22 C21 N22 N21 -2.7(4) . . . . ? C22 C21 N22 C1 -165.0(3) . . . . ? C23 N21 N22 C21 2.5(4) . . . . ? Ag1 N21 N22 C21 -159.3(2) . . . . ? C23 N21 N22 C1 166.6(3) . . . . ? Ag1 N21 N22 C1 4.8(4) . . . . ? N12 C1 N22 C21 98.1(4) . . . . ? N32 C1 N22 C21 -143.3(3) . . . . ? C2 C1 N22 C21 -23.3(5) . . . . ? N12 C1 N22 N21 -63.0(4) . . . . ? N32 C1 N22 N21 55.6(4) . . . . ? C2 C1 N22 N21 175.6(3) . . . . ? C32 C33 N31 N32 1.4(4) . . . . ? C32 C33 N31 Ag2 -167.5(2) . . . . ? N81 Ag2 N31 C33 136.3(3) . . . . ? N51 Ag2 N31 C33 -71.6(3) . . . . ? N41 Ag2 N31 C33 9.7(3) . . . . ? N81 Ag2 N31 N32 -29.2(3) . . . . ? N51 Ag2 N31 N32 122.9(3) . . . . ? N41 Ag2 N31 N32 -155.8(3) . . . . ? C32 C31 N32 N31 2.0(4) . . . . ? C32 C31 N32 C1 170.3(3) . . . . ? C33 N31 N32 C31 -2.1(4) . . . . ? Ag2 N31 N32 C31 165.3(2) . . . . ? C33 N31 N32 C1 -171.7(3) . . . . ? Ag2 N31 N32 C1 -4.3(4) . . . . ? N22 C1 N32 C31 27.7(4) . . . . ? N12 C1 N32 C31 147.0(3) . . . . ? C2 C1 N32 C31 -93.2(4) . . . . ? N22 C1 N32 N31 -164.7(3) . . . . ? N12 C1 N32 N31 -45.4(4) . . . . ? C2 C1 N32 N31 74.5(3) . . . . ? C42 C43 N41 N42 0.7(4) . . . . ? C42 C43 N41 Ag2 -135.5(3) . . . . ? N81 Ag2 N41 C43 -122.4(3) . . . . ? N31 Ag2 N41 C43 11.3(3) . . . . ? N51 Ag2 N41 C43 110.4(3) . . . . ? N81 Ag2 N41 N42 107.9(2) . . . . ? N31 Ag2 N41 N42 -118.4(2) . . . . ? N51 Ag2 N41 N42 -19.3(2) . . . . ? C42 C41 N42 N41 1.4(4) . . . . ? C42 C41 N42 C101 164.7(3) . . . . ? C43 N41 N42 C41 -1.3(4) . . . . ? Ag2 N41 N42 C41 135.5(3) . . . . ? C43 N41 N42 C101 -165.7(3) . . . . ? Ag2 N41 N42 C101 -28.9(4) . . . . ? N62 C101 N42 C41 159.0(3) . . . . ? N52 C101 N42 C41 -82.6(4) . . . . ? C102 C101 N42 C41 39.4(4) . . . . ? N62 C101 N42 N41 -39.1(4) . . . . ? N52 C101 N42 N41 79.2(4) . . . . ? C102 C101 N42 N41 -158.8(3) . . . . ? C52 C53 N51 N52 -1.5(4) . . . . ? C52 C53 N51 Ag2 169.7(3) . . . . ? N81 Ag2 N51 C53 124.8(3) . . . . ? N31 Ag2 N51 C53 -24.3(3) . . . . ? N41 Ag2 N51 C53 -131.6(3) . . . . ? N81 Ag2 N51 N52 -65.7(3) . . . . ? N31 Ag2 N51 N52 145.2(3) . . . . ? N41 Ag2 N51 N52 37.9(3) . . . . ? C52 C51 N52 N51 -2.1(4) . . . . ? C52 C51 N52 C101 -162.4(3) . . . . ? C53 N51 N52 C51 2.2(4) . . . . ? Ag2 N51 N52 C51 -169.4(2) . . . . ? C53 N51 N52 C101 164.4(3) . . . . ? Ag2 N51 N52 C101 -7.2(4) . . . . ? N62 C101 N52 C51 -139.1(3) . . . . ? N42 C101 N52 C51 101.9(4) . . . . ? C102 C101 N52 C51 -19.4(5) . . . . ? N62 C101 N52 N51 62.0(4) . . . . ? N42 C101 N52 N51 -57.0(4) . . . . ? C102 C101 N52 N51 -178.4(3) . . . . ? C62 C63 N61 N62 2.1(4) . . . . ? C62 C63 N61 Ag1 179.3(3) . . . 1_655 ? C62 C61 N62 N61 3.7(4) . . . . ? C62 C61 N62 C101 163.6(3) . . . . ? C63 N61 N62 C61 -3.6(4) . . . . ? Ag1 N61 N62 C61 179.6(2) 1_655 . . . ? C63 N61 N62 C101 -165.4(3) . . . . ? Ag1 N61 N62 C101 17.8(4) 1_655 . . . ? N52 C101 N62 C61 29.5(4) . . . . ? N42 C101 N62 C61 148.5(3) . . . . ? C102 C101 N62 C61 -91.4(4) . . . . ? N52 C101 N62 N61 -171.9(3) . . . . ? N42 C101 N62 N61 -52.9(4) . . . . ? C102 C101 N62 N61 67.2(4) . . . . ? C1 C2 O1 C3 -164.5(3) . . . . ? C4 C3 O1 C2 75.1(4) . . . . ? C101 C102 O2 C103 -168.9(3) . . . . ? C104 C103 O2 C102 86.4(4) . . . . ? C1SA O1SA C1SA C2SA 13(100) 2_657 . . . ? _diffrn_measured_fraction_theta_max 0.993 _diffrn_reflns_theta_full 26.40 _diffrn_measured_fraction_theta_full 0.993 _refine_diff_density_max 1.401 _refine_diff_density_min -1.146 _refine_diff_density_rms 0.105 #===END