# Supplementary Material (ESI) for Dalton Transactions # This journal is (c) The Royal Society of Chemistry 2011 data_publication_text _journal_name_full 'Dalton Trans.' _journal_coden_cambridge 0222 #TrackingRef '- TAPAg-all.cif' _publ_contact_author_name 'Rasika Dias' _publ_contact_author_address ;Department of Chemistry and Biochemistry The University of Texas at Arlington 700 Planetarium Place, Room 130 CPB Arlington, Texas 76019-0065, USA ; _publ_contact_author_email dias@uta.edu _publ_contact_author_phone 817-272-3813 loop_ _publ_author_address ;Department of Chemistry and Biochemistry The University of Texas at Arlington 700 Planetarium Place, Room 130 CPB Arlington, Texas 76019-0065, USA ; _publ_author_name 'Rasika Dias' data_dias201s _database_code_depnum_ccdc_archive 'CCDC 812156' #TrackingRef '- TAPAg-all.cif' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common '[N{(C3F7)C(C6F5)N}2]H' _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C20 H F24 N3' _chemical_formula_weight 739.24 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' F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting Monoclinic _symmetry_space_group_name_H-M P2(1)/c loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y-1/2, z-1/2' _cell_length_a 19.7349(8) _cell_length_b 17.2001(7) _cell_length_c 21.5731(8) _cell_angle_alpha 90.00 _cell_angle_beta 94.3260(10) _cell_angle_gamma 90.00 _cell_volume 7302.0(5) _cell_formula_units_Z 12 _cell_measurement_temperature 100(2) _cell_measurement_reflns_used 8763 _cell_measurement_theta_min 2.23 _cell_measurement_theta_max 28.28 _exptl_crystal_description cube _exptl_crystal_colour colorless _exptl_crystal_size_max 0.27 _exptl_crystal_size_mid 0.24 _exptl_crystal_size_min 0.22 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 2.017 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 4296 _exptl_absorpt_coefficient_mu 0.251 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.9354 _exptl_absorpt_correction_T_max 0.9474 _exptl_absorpt_process_details SADABS _exptl_special_details ; ? ; _diffrn_ambient_temperature 100(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 'CCD area detector' _diffrn_measurement_method 'phi and omega scans' _diffrn_detector_area_resol_mean ? _diffrn_reflns_number 58227 _diffrn_reflns_av_R_equivalents 0.0260 _diffrn_reflns_av_sigmaI/netI 0.0221 _diffrn_reflns_limit_h_min -24 _diffrn_reflns_limit_h_max 23 _diffrn_reflns_limit_k_min -21 _diffrn_reflns_limit_k_max 21 _diffrn_reflns_limit_l_min -26 _diffrn_reflns_limit_l_max 26 _diffrn_reflns_theta_min 1.79 _diffrn_reflns_theta_max 26.00 _reflns_number_total 14332 _reflns_number_gt 12266 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Bruker SMART' _computing_cell_refinement 'Bruker SMART' _computing_data_reduction 'Bruker SAINT' _computing_structure_solution 'SHELXS-97 (Sheldrick, 2008)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 2008)' _computing_molecular_graphics 'Bruker SHELXTL' _computing_publication_material 'Bruker SHELXTL' _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^)+(0.1077P)^2^+19.5019P] 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 14332 _refine_ls_number_parameters 1291 _refine_ls_number_restraints 6 _refine_ls_R_factor_all 0.0767 _refine_ls_R_factor_gt 0.0683 _refine_ls_wR_factor_ref 0.1944 _refine_ls_wR_factor_gt 0.1856 _refine_ls_goodness_of_fit_ref 1.030 _refine_ls_restrained_S_all 1.040 _refine_ls_shift/su_max 0.009 _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 N1 N 0.89974(14) 0.76072(16) 0.27164(12) 0.0182(5) Uani 1 1 d . . . N2 N 0.79254(13) 0.77662(15) 0.22640(12) 0.0185(5) Uani 1 1 d . . . N3 N 0.69428(13) 0.72567(16) 0.17110(12) 0.0207(5) Uani 1 1 d . . . N1A N 0.55380(14) 0.79755(17) 0.61932(12) 0.0225(6) Uani 1 1 d . . . N2A N 0.44849(14) 0.80672(17) 0.56844(13) 0.0226(6) Uani 1 1 d . . . N3A N 0.36185(13) 0.73467(17) 0.50945(12) 0.0221(6) Uani 1 1 d . . . N1B N 0.23509(16) 0.69227(19) 0.43640(14) 0.0274(6) Uani 1 1 d . . . N2B N 0.13494(14) 0.67190(15) 0.37899(12) 0.0202(5) Uani 1 1 d . . . N3B N 0.04373(14) 0.73687(15) 0.32131(12) 0.0196(5) Uani 1 1 d . . . C1 C 0.85454(15) 0.75859(17) 0.22168(13) 0.0159(6) Uani 1 1 d . . . C2 C 0.73867(16) 0.77811(19) 0.18265(14) 0.0195(6) Uani 1 1 d . . . C3 C 0.88334(16) 0.73119(18) 0.16111(14) 0.0184(6) Uani 1 1 d . . . C4 C 0.94284(16) 0.78154(18) 0.14148(14) 0.0201(6) Uani 1 1 d . . . C5 C 0.95922(18) 0.7734(2) 0.07287(16) 0.0289(8) Uani 1 1 d . . . C6 C 0.72640(16) 0.8571(2) 0.14990(15) 0.0232(7) Uani 1 1 d . . . C7 C 0.68062(18) 0.9146(2) 0.18272(17) 0.0273(7) Uani 1 1 d . . . C8 C 0.7022(2) 0.9343(2) 0.25087(17) 0.0324(8) Uani 1 1 d . . . C9 C 0.87884(15) 0.78651(18) 0.32992(14) 0.0182(6) Uani 1 1 d . . . C10 C 0.89403(16) 0.86126(19) 0.35061(15) 0.0216(6) Uani 1 1 d . . . C11 C 0.87523(17) 0.8863(2) 0.40760(16) 0.0266(7) Uani 1 1 d . . . C12 C 0.83892(18) 0.8378(2) 0.44376(15) 0.0279(7) Uani 1 1 d . . . C13 C 0.82179(17) 0.7641(2) 0.42328(15) 0.0250(7) Uani 1 1 d . . . C14 C 0.84187(16) 0.73842(19) 0.36673(15) 0.0210(6) Uani 1 1 d . . . C15 C 0.70586(15) 0.65294(19) 0.20131(15) 0.0208(6) Uani 1 1 d . . . C16 C 0.69411(18) 0.6423(2) 0.26359(16) 0.0271(7) Uani 1 1 d . . . C17 C 0.7013(2) 0.5704(2) 0.29196(18) 0.0350(9) Uani 1 1 d . . . C18 C 0.7194(2) 0.5070(2) 0.2583(2) 0.0377(9) Uani 1 1 d . . . C19 C 0.7315(2) 0.5159(2) 0.1962(2) 0.0352(9) Uani 1 1 d . . . C20 C 0.72470(18) 0.5882(2) 0.16864(17) 0.0285(7) Uani 1 1 d . . . C1A C 0.51068(16) 0.78713(19) 0.56844(14) 0.0201(6) Uani 1 1 d . . . C2A C 0.39428(16) 0.7963(2) 0.52642(15) 0.0222(7) Uani 1 1 d . . . C3A C 0.54436(16) 0.7544(2) 0.51187(15) 0.0215(6) Uani 1 1 d . . . C4A C 0.59715(17) 0.8108(2) 0.48716(16) 0.0258(7) Uani 1 1 d . . . C5A C 0.61880(19) 0.7914(3) 0.42212(17) 0.0340(8) Uani 1 1 d . . . C6A C 0.36152(17) 0.8735(2) 0.50548(16) 0.0270(7) Uani 1 1 d . . . C7A C 0.32682(18) 0.9146(2) 0.55950(17) 0.0302(8) Uani 1 1 d . . . C8A C 0.2749(2) 0.9774(2) 0.53871(19) 0.0341(8) Uani 1 1 d . . . C9A C 0.53122(16) 0.8387(2) 0.67156(15) 0.0238(7) Uani 1 1 d . . . C10A C 0.52172(18) 0.9186(2) 0.66800(16) 0.0283(7) Uani 1 1 d . . . C11A C 0.49719(19) 0.9601(2) 0.71654(17) 0.0306(8) Uani 1 1 d . . . C12A C 0.48257(18) 0.9209(2) 0.77019(16) 0.0289(8) Uani 1 1 d . . . C13A C 0.49279(17) 0.8419(2) 0.77510(15) 0.0285(8) Uani 1 1 d . . . C14A C 0.51693(17) 0.8010(2) 0.72535(16) 0.0265(7) Uani 1 1 d . . . C15A C 0.38625(15) 0.6617(2) 0.53141(15) 0.0211(6) Uani 1 1 d . . . C16A C 0.39324(17) 0.6408(2) 0.59387(15) 0.0256(7) Uani 1 1 d . . . C17A C 0.41073(18) 0.5660(2) 0.61302(16) 0.0294(7) Uani 1 1 d . . . C18A C 0.42147(19) 0.5094(2) 0.56960(17) 0.0307(8) Uani 1 1 d . . . C19A C 0.41497(18) 0.5286(2) 0.50713(17) 0.0280(7) Uani 1 1 d . . . C20A C 0.39769(16) 0.6031(2) 0.48873(15) 0.0239(7) Uani 1 1 d . . . C1B C 0.19523(17) 0.6986(2) 0.38311(16) 0.0256(7) Uani 1 1 d . . . C2B C 0.08227(16) 0.67857(18) 0.33502(14) 0.0197(6) Uani 1 1 d . . . C3B C 0.2303(2) 0.7398(2) 0.33027(17) 0.0298(8) Uani 1 1 d . A . C4B C 0.27185(19) 0.6844(2) 0.29227(18) 0.0343(8) Uani 1 1 d D . . C5B C 0.3089(2) 0.7202(3) 0.23840(18) 0.0384(9) Uani 1 1 d . A . C6B C 0.05909(17) 0.60031(19) 0.30585(15) 0.0233(7) Uani 1 1 d . . . C7B C 0.00554(17) 0.55541(19) 0.34087(17) 0.0262(7) Uani 1 1 d . . . C8B C 0.0232(2) 0.5369(2) 0.40971(18) 0.0312(8) Uani 1 1 d . . . C9B C 0.21249(15) 0.6532(2) 0.48853(14) 0.0214(6) Uani 1 1 d . . . C10B C 0.18837(18) 0.6943(2) 0.53769(19) 0.0358(9) Uani 1 1 d . . . C11B C 0.1684(2) 0.6527(4) 0.59091(18) 0.0568(16) Uani 1 1 d . . . C12B C 0.1728(2) 0.5724(3) 0.5903(2) 0.0504(13) Uani 1 1 d . . . C13B C 0.1946(2) 0.5334(3) 0.5421(2) 0.0523(13) Uani 1 1 d . . . C14B C 0.21502(19) 0.5733(2) 0.4928(2) 0.0365(9) Uani 1 1 d . . . C15B C 0.06068(15) 0.80981(18) 0.34984(15) 0.0193(6) Uani 1 1 d . . . C16B C 0.07703(17) 0.87280(19) 0.31346(15) 0.0233(7) Uani 1 1 d . . . C17B C 0.08987(18) 0.94530(19) 0.33884(17) 0.0270(7) Uani 1 1 d . . . C18B C 0.08541(19) 0.9572(2) 0.40150(17) 0.0291(7) Uani 1 1 d . . . C19B C 0.06825(19) 0.8961(2) 0.43856(17) 0.0302(8) Uani 1 1 d . . . C20B C 0.05662(17) 0.82341(19) 0.41246(16) 0.0243(7) Uani 1 1 d . . . F1 F 0.90457(11) 0.65717(11) 0.16815(10) 0.0302(5) Uani 1 1 d . . . F2 F 0.83370(10) 0.73306(13) 0.11466(9) 0.0274(4) Uani 1 1 d . . . F3 F 0.99894(10) 0.76194(13) 0.17724(9) 0.0299(5) Uani 1 1 d . . . F4 F 0.92878(11) 0.85642(11) 0.15201(10) 0.0302(5) Uani 1 1 d . . . F5 F 0.96345(13) 0.69957(15) 0.05765(11) 0.0440(6) Uani 1 1 d . . . F6 F 1.01743(11) 0.80892(15) 0.06487(10) 0.0386(5) Uani 1 1 d . . . F7 F 0.91135(13) 0.80637(17) 0.03547(10) 0.0465(6) Uani 1 1 d . . . F8 F 0.78698(10) 0.89286(12) 0.14341(9) 0.0289(4) Uani 1 1 d . . . F9 F 0.69673(11) 0.84579(13) 0.09246(9) 0.0334(5) Uani 1 1 d . . . F10 F 0.67872(11) 0.98132(12) 0.15023(10) 0.0332(5) Uani 1 1 d . . . F11 F 0.61773(10) 0.88430(13) 0.18022(12) 0.0376(5) Uani 1 1 d . . . F12 F 0.76663(12) 0.95604(14) 0.25789(11) 0.0404(5) Uani 1 1 d . . . F13 F 0.66416(14) 0.99227(14) 0.26973(12) 0.0474(6) Uani 1 1 d . . . F14 F 0.69341(14) 0.87359(13) 0.28712(10) 0.0428(6) Uani 1 1 d . . . F15 F 0.92678(10) 0.90976(11) 0.31513(10) 0.0286(4) Uani 1 1 d . . . F16 F 0.89216(12) 0.95797(13) 0.42765(11) 0.0389(5) Uani 1 1 d . . . F17 F 0.81964(12) 0.86218(15) 0.49837(9) 0.0383(5) Uani 1 1 d . . . F18 F 0.78605(11) 0.71749(13) 0.45796(10) 0.0344(5) Uani 1 1 d . . . F19 F 0.82494(10) 0.66687(11) 0.34711(10) 0.0273(4) Uani 1 1 d . . . F20 F 0.67610(12) 0.70335(13) 0.29688(10) 0.0374(5) Uani 1 1 d . . . F21 F 0.69166(15) 0.56261(16) 0.35220(11) 0.0527(7) Uani 1 1 d . . . F22 F 0.72616(15) 0.43704(15) 0.28550(14) 0.0552(7) Uani 1 1 d . . . F23 F 0.75031(15) 0.45459(14) 0.16340(14) 0.0542(7) Uani 1 1 d . . . F24 F 0.73787(13) 0.59559(14) 0.10919(10) 0.0394(5) Uani 1 1 d . . . F1A F 0.57456(11) 0.68646(12) 0.52793(10) 0.0307(5) Uani 1 1 d . . . F2A F 0.49640(10) 0.74079(14) 0.46507(9) 0.0312(5) Uani 1 1 d . . . F3A F 0.65267(10) 0.81021(13) 0.52682(9) 0.0317(5) Uani 1 1 d . . . F4A F 0.57027(12) 0.88304(13) 0.48583(11) 0.0358(5) Uani 1 1 d . . . F5A F 0.67480(11) 0.83101(15) 0.41217(10) 0.0402(5) Uani 1 1 d . . . F6A F 0.57125(13) 0.81053(19) 0.37847(10) 0.0538(7) Uani 1 1 d . . . F7A F 0.63197(15) 0.71694(16) 0.41793(12) 0.0512(7) Uani 1 1 d . . . F8A F 0.40941(12) 0.92123(14) 0.48543(11) 0.0392(5) Uani 1 1 d . . . F9A F 0.31383(12) 0.86159(13) 0.45851(10) 0.0379(5) Uani 1 1 d . . . F10A F 0.29425(13) 0.86050(14) 0.59077(12) 0.0445(6) Uani 1 1 d . . . F11A F 0.37434(12) 0.94831(15) 0.59765(11) 0.0420(6) Uani 1 1 d . . . F12A F 0.30172(14) 1.02715(14) 0.50128(12) 0.0480(6) Uani 1 1 d . . . F13A F 0.25591(13) 1.01392(15) 0.58859(12) 0.0461(6) Uani 1 1 d . . . F14A F 0.21955(12) 0.94645(15) 0.50903(14) 0.0523(7) Uani 1 1 d . . . F15A F 0.53535(13) 0.95641(14) 0.61641(10) 0.0404(5) Uani 1 1 d . . . F16A F 0.48704(14) 1.03640(14) 0.71171(11) 0.0456(6) Uani 1 1 d . . . F17A F 0.45765(12) 0.95983(14) 0.81646(10) 0.0387(5) Uani 1 1 d . . . F18A F 0.47812(13) 0.80487(15) 0.82639(10) 0.0413(6) Uani 1 1 d . . . F19A F 0.52439(12) 0.72433(13) 0.72995(10) 0.0381(5) Uani 1 1 d . . . F20A F 0.38130(11) 0.69399(13) 0.63711(9) 0.0330(5) Uani 1 1 d . . . F21A F 0.41669(13) 0.54894(14) 0.67367(10) 0.0408(5) Uani 1 1 d . . . F22A F 0.43856(14) 0.43752(13) 0.58719(11) 0.0443(6) Uani 1 1 d . . . F23A F 0.42660(12) 0.47450(13) 0.46464(11) 0.0378(5) Uani 1 1 d . . . F24A F 0.39284(11) 0.61967(13) 0.42825(9) 0.0314(5) Uani 1 1 d . . . F1B F 0.18446(14) 0.77344(18) 0.29061(12) 0.0565(8) Uani 1 1 d . . . F2B F 0.27262(18) 0.79508(16) 0.35341(13) 0.0618(9) Uani 1 1 d . . . F3B F 0.22799(16) 0.63058(17) 0.26602(14) 0.0420(9) Uani 0.803(6) 1 d PD A 1 F4B F 0.31761(15) 0.64624(18) 0.32880(13) 0.0400(9) Uani 0.803(6) 1 d PD A 1 F3C F 0.2681(6) 0.6130(5) 0.3126(5) 0.031(3) Uiso 0.197(6) 1 d PD A 2 F4C F 0.3223(10) 0.7169(13) 0.3425(9) 0.095(7) Uiso 0.197(6) 1 d PD A 2 F5B F 0.26571(14) 0.7543(2) 0.19786(12) 0.0617(9) Uani 1 1 d . . . F6B F 0.34405(14) 0.66720(17) 0.21306(13) 0.0533(7) Uani 1 1 d . . . F7B F 0.35159(16) 0.7759(2) 0.26042(13) 0.0627(8) Uani 1 1 d . . . F8B F 0.03055(12) 0.61233(12) 0.24797(9) 0.0338(5) Uani 1 1 d . . . F9B F 0.11322(10) 0.55243(11) 0.30170(10) 0.0300(4) Uani 1 1 d . . . F10B F -0.05198(11) 0.59755(13) 0.33696(12) 0.0388(5) Uani 1 1 d . . . F11B F -0.00668(11) 0.48784(12) 0.31106(10) 0.0324(5) Uani 1 1 d . . . F12B F -0.02373(14) 0.48931(15) 0.42999(12) 0.0488(6) Uani 1 1 d . . . F13B F 0.02399(14) 0.60121(13) 0.44386(11) 0.0414(6) Uani 1 1 d . . . F14B F 0.08291(12) 0.50235(13) 0.41851(11) 0.0388(5) Uani 1 1 d . . . F15B F 0.18403(14) 0.76991(17) 0.53613(15) 0.0594(8) Uani 1 1 d . . . F16B F 0.14628(16) 0.6917(3) 0.63800(14) 0.0871(13) Uani 1 1 d . . . F17B F 0.15265(16) 0.5341(3) 0.64030(14) 0.0873(14) Uani 1 1 d . . . F18B F 0.19637(19) 0.45553(19) 0.5432(2) 0.0837(12) Uani 1 1 d . . . F19B F 0.23756(14) 0.53333(14) 0.44461(14) 0.0529(7) Uani 1 1 d . . . F20B F 0.08070(12) 0.86356(12) 0.25235(9) 0.0339(5) Uani 1 1 d . . . F21B F 0.10734(13) 1.00427(12) 0.30249(10) 0.0392(6) Uani 1 1 d . . . F22B F 0.09723(14) 1.02744(13) 0.42599(12) 0.0443(6) Uani 1 1 d . . . F23B F 0.06277(15) 0.90681(14) 0.49932(11) 0.0473(6) Uani 1 1 d . . . F24B F 0.03969(13) 0.76454(12) 0.44931(10) 0.0364(5) Uani 1 1 d . . . H1 H 0.939(2) 0.747(2) 0.2713(17) 0.018(9) Uiso 1 1 d . . . H1A H 0.595(2) 0.784(2) 0.6217(18) 0.022(9) Uiso 1 1 d . . . H1B H 0.270(3) 0.710(3) 0.440(2) 0.034(12) Uiso 1 1 d . . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 N1 0.0154(13) 0.0219(13) 0.0168(12) -0.0019(10) -0.0013(10) 0.0022(10) N2 0.0175(12) 0.0216(13) 0.0161(12) 0.0006(10) 0.0003(10) -0.0017(10) N3 0.0180(12) 0.0251(14) 0.0188(13) -0.0017(11) 0.0000(10) -0.0005(10) N1A 0.0156(13) 0.0334(16) 0.0182(13) -0.0025(11) -0.0004(10) 0.0044(11) N2A 0.0174(13) 0.0299(15) 0.0207(13) -0.0021(11) 0.0012(10) 0.0027(11) N3A 0.0173(13) 0.0292(15) 0.0201(13) -0.0012(11) 0.0021(10) 0.0035(11) N1B 0.0191(14) 0.0403(18) 0.0225(14) 0.0066(13) -0.0013(11) -0.0056(13) N2B 0.0227(13) 0.0176(13) 0.0193(13) 0.0013(10) -0.0039(10) -0.0008(10) N3B 0.0228(13) 0.0156(13) 0.0196(13) 0.0009(10) -0.0045(10) -0.0004(10) C1 0.0194(14) 0.0132(13) 0.0151(14) 0.0004(11) 0.0016(11) -0.0026(11) C2 0.0187(14) 0.0245(16) 0.0153(14) -0.0011(12) 0.0014(11) 0.0017(12) C3 0.0202(15) 0.0178(15) 0.0171(14) -0.0027(11) 0.0008(12) -0.0011(11) C4 0.0223(15) 0.0200(15) 0.0177(15) -0.0019(12) 0.0002(12) -0.0022(12) C5 0.0280(17) 0.039(2) 0.0196(16) -0.0031(14) 0.0026(13) -0.0115(15) C6 0.0197(15) 0.0300(18) 0.0194(15) 0.0019(13) -0.0025(12) -0.0017(13) C7 0.0249(17) 0.0252(17) 0.0321(18) 0.0052(14) 0.0033(14) 0.0008(13) C8 0.041(2) 0.0272(18) 0.0300(19) 0.0013(15) 0.0087(16) 0.0080(15) C9 0.0168(14) 0.0219(15) 0.0154(14) -0.0011(12) -0.0028(11) 0.0025(11) C10 0.0182(15) 0.0245(16) 0.0215(15) 0.0001(13) -0.0023(12) -0.0004(12) C11 0.0255(17) 0.0281(18) 0.0256(17) -0.0084(14) -0.0027(13) -0.0003(13) C12 0.0269(17) 0.040(2) 0.0167(15) -0.0053(14) 0.0001(13) 0.0079(15) C13 0.0200(15) 0.0340(19) 0.0213(16) 0.0075(14) 0.0027(12) 0.0035(13) C14 0.0185(14) 0.0217(16) 0.0221(15) 0.0008(12) -0.0024(12) 0.0023(12) C15 0.0162(14) 0.0235(16) 0.0220(15) -0.0003(13) -0.0037(12) -0.0034(12) C16 0.0271(17) 0.0291(18) 0.0250(17) -0.0011(14) 0.0012(13) -0.0064(14) C17 0.036(2) 0.038(2) 0.0301(19) 0.0093(16) -0.0039(15) -0.0148(16) C18 0.035(2) 0.0255(19) 0.050(2) 0.0110(17) -0.0115(17) -0.0080(15) C19 0.0328(19) 0.0228(18) 0.048(2) -0.0039(16) -0.0089(17) -0.0012(15) C20 0.0242(17) 0.0312(18) 0.0291(18) -0.0050(15) -0.0041(14) -0.0028(14) C1A 0.0184(15) 0.0226(16) 0.0190(15) 0.0012(12) -0.0002(12) 0.0000(12) C2A 0.0172(15) 0.0305(18) 0.0191(15) -0.0005(13) 0.0023(12) 0.0028(13) C3A 0.0190(15) 0.0272(16) 0.0185(15) -0.0015(13) 0.0017(12) 0.0010(12) C4A 0.0223(16) 0.0311(18) 0.0238(16) 0.0016(14) 0.0000(13) -0.0023(13) C5A 0.0290(18) 0.051(2) 0.0228(17) -0.0028(16) 0.0065(14) -0.0117(17) C6A 0.0244(16) 0.0298(18) 0.0259(17) 0.0030(14) -0.0039(13) -0.0003(14) C7A 0.0262(17) 0.0314(19) 0.0328(19) 0.0040(15) 0.0009(14) 0.0020(14) C8A 0.0338(19) 0.0272(18) 0.040(2) 0.0010(16) -0.0039(16) 0.0058(15) C9A 0.0164(14) 0.0355(18) 0.0190(15) -0.0043(13) -0.0020(12) 0.0032(13) C10A 0.0293(18) 0.0349(19) 0.0198(16) -0.0014(14) -0.0026(13) 0.0003(15) C11A 0.0346(19) 0.0286(19) 0.0277(18) -0.0052(14) -0.0035(15) 0.0041(15) C12A 0.0234(16) 0.041(2) 0.0218(16) -0.0058(15) -0.0020(13) 0.0073(15) C13A 0.0235(16) 0.043(2) 0.0187(16) 0.0022(14) 0.0006(13) 0.0085(15) C14A 0.0213(16) 0.0329(19) 0.0253(17) -0.0001(14) 0.0009(13) 0.0075(14) C15A 0.0143(14) 0.0281(17) 0.0208(15) -0.0020(13) 0.0006(11) 0.0006(12) C16A 0.0223(16) 0.0333(19) 0.0215(16) -0.0040(14) 0.0038(13) -0.0011(13) C17A 0.0282(17) 0.037(2) 0.0220(16) 0.0044(14) -0.0016(13) -0.0027(15) C18A 0.0323(18) 0.0264(18) 0.0324(19) 0.0031(15) -0.0041(15) -0.0014(14) C19A 0.0253(16) 0.0286(18) 0.0294(18) -0.0054(14) -0.0026(14) -0.0004(14) C20A 0.0186(15) 0.0337(18) 0.0191(15) -0.0019(13) -0.0012(12) 0.0001(13) C1B 0.0260(17) 0.0285(17) 0.0219(16) 0.0020(13) -0.0007(13) 0.0015(14) C2B 0.0235(15) 0.0173(15) 0.0178(14) 0.0022(12) -0.0018(12) -0.0026(12) C3B 0.039(2) 0.0228(17) 0.0270(17) 0.0010(14) -0.0006(15) 0.0025(15) C4B 0.0326(19) 0.034(2) 0.036(2) 0.0048(16) 0.0034(16) -0.0002(16) C5B 0.043(2) 0.049(2) 0.0231(18) 0.0031(17) -0.0012(16) -0.0034(19) C6B 0.0251(16) 0.0213(16) 0.0222(16) -0.0010(13) -0.0052(13) 0.0031(13) C7B 0.0249(16) 0.0188(16) 0.0340(18) 0.0010(14) -0.0042(14) 0.0003(13) C8B 0.036(2) 0.0216(17) 0.035(2) 0.0003(14) 0.0015(15) -0.0112(14) C9B 0.0168(14) 0.0283(17) 0.0183(15) 0.0041(13) -0.0032(12) -0.0029(12) C10B 0.0211(17) 0.045(2) 0.041(2) -0.0152(18) 0.0006(15) -0.0062(15) C11B 0.0211(19) 0.129(5) 0.0200(19) -0.024(2) 0.0023(15) -0.013(2) C12B 0.036(2) 0.073(3) 0.039(2) 0.025(2) -0.0139(19) -0.022(2) C13B 0.040(2) 0.055(3) 0.059(3) 0.031(2) -0.011(2) -0.009(2) C14B 0.0261(18) 0.034(2) 0.049(2) 0.0109(18) -0.0033(16) 0.0011(15) C15B 0.0182(14) 0.0155(14) 0.0235(15) -0.0008(12) -0.0032(12) -0.0001(11) C16B 0.0265(16) 0.0209(16) 0.0212(15) 0.0027(13) -0.0064(13) 0.0012(13) C17B 0.0311(18) 0.0172(16) 0.0314(18) 0.0040(13) -0.0060(14) -0.0027(13) C18B 0.0343(18) 0.0176(16) 0.0343(19) -0.0073(14) -0.0035(15) -0.0010(14) C19B 0.0344(19) 0.0301(19) 0.0265(17) -0.0085(14) 0.0048(14) -0.0032(15) C20B 0.0262(16) 0.0202(16) 0.0271(17) 0.0005(13) 0.0051(13) -0.0049(13) F1 0.0442(12) 0.0142(9) 0.0337(11) -0.0023(8) 0.0137(9) 0.0016(8) F2 0.0211(9) 0.0428(12) 0.0180(9) -0.0092(8) -0.0004(7) -0.0070(8) F3 0.0189(9) 0.0486(13) 0.0216(10) 0.0007(9) -0.0025(7) -0.0019(9) F4 0.0368(11) 0.0176(9) 0.0372(11) -0.0023(8) 0.0096(9) -0.0068(8) F5 0.0549(15) 0.0446(14) 0.0353(12) -0.0169(11) 0.0213(11) -0.0125(11) F6 0.0339(12) 0.0571(15) 0.0258(11) -0.0032(10) 0.0098(9) -0.0203(10) F7 0.0433(13) 0.0729(18) 0.0222(11) 0.0144(11) -0.0057(10) -0.0094(12) F8 0.0235(10) 0.0325(11) 0.0311(11) 0.0084(9) 0.0055(8) -0.0014(8) F9 0.0400(12) 0.0365(12) 0.0219(10) 0.0010(9) -0.0087(9) 0.0034(9) F10 0.0367(11) 0.0247(10) 0.0380(12) 0.0087(9) 0.0008(9) 0.0055(9) F11 0.0219(10) 0.0341(12) 0.0572(14) 0.0049(10) 0.0062(10) -0.0004(9) F12 0.0438(13) 0.0421(13) 0.0341(12) -0.0072(10) -0.0058(10) -0.0004(10) F13 0.0664(17) 0.0329(13) 0.0445(14) -0.0031(10) 0.0137(12) 0.0180(12) F14 0.0692(17) 0.0316(12) 0.0302(12) 0.0083(9) 0.0202(11) 0.0115(11) F15 0.0299(10) 0.0240(10) 0.0326(11) -0.0010(8) 0.0056(8) -0.0052(8) F16 0.0431(13) 0.0329(12) 0.0406(13) -0.0194(10) 0.0029(10) -0.0046(10) F17 0.0432(13) 0.0520(14) 0.0202(10) -0.0075(10) 0.0064(9) 0.0074(11) F18 0.0329(11) 0.0412(12) 0.0306(11) 0.0121(9) 0.0122(9) 0.0023(9) F19 0.0261(10) 0.0218(10) 0.0345(11) 0.0004(8) 0.0046(8) -0.0022(8) F20 0.0495(13) 0.0377(12) 0.0270(11) -0.0049(9) 0.0159(10) -0.0041(10) F21 0.0702(18) 0.0555(16) 0.0318(12) 0.0185(11) 0.0003(12) -0.0226(14) F22 0.0581(16) 0.0313(13) 0.0726(19) 0.0228(12) -0.0180(14) -0.0093(11) F23 0.0620(17) 0.0255(12) 0.0743(19) -0.0146(12) -0.0013(14) 0.0046(11) F24 0.0545(14) 0.0377(12) 0.0263(11) -0.0106(9) 0.0058(10) 0.0000(11) F1A 0.0342(11) 0.0259(10) 0.0330(11) -0.0016(8) 0.0101(9) 0.0039(8) F2A 0.0222(10) 0.0510(13) 0.0204(9) -0.0081(9) 0.0022(8) -0.0081(9) F3A 0.0209(10) 0.0484(13) 0.0252(10) 0.0004(9) -0.0009(8) -0.0077(9) F4A 0.0383(12) 0.0297(11) 0.0405(12) 0.0056(9) 0.0100(10) 0.0006(9) F5A 0.0339(12) 0.0578(15) 0.0302(11) 0.0000(10) 0.0099(9) -0.0140(11) F6A 0.0427(14) 0.096(2) 0.0219(11) 0.0066(12) -0.0024(10) -0.0170(14) F7A 0.0642(17) 0.0479(15) 0.0455(14) -0.0167(12) 0.0302(13) -0.0130(13) F8A 0.0419(13) 0.0377(13) 0.0391(12) 0.0103(10) 0.0107(10) 0.0002(10) F9A 0.0417(13) 0.0368(12) 0.0325(12) 0.0025(9) -0.0150(10) 0.0068(10) F10A 0.0536(15) 0.0363(13) 0.0474(14) 0.0160(11) 0.0281(12) 0.0142(11) F11A 0.0379(12) 0.0537(15) 0.0325(12) -0.0115(11) -0.0104(10) 0.0143(11) F12A 0.0581(16) 0.0346(13) 0.0500(15) 0.0152(11) -0.0031(12) 0.0011(11) F13A 0.0473(14) 0.0422(14) 0.0489(14) -0.0053(11) 0.0036(11) 0.0117(11) F14A 0.0309(12) 0.0455(15) 0.0780(19) -0.0128(13) -0.0137(12) 0.0075(11) F15A 0.0595(15) 0.0352(12) 0.0274(11) 0.0025(9) 0.0084(10) -0.0012(11) F16A 0.0687(17) 0.0296(12) 0.0387(13) -0.0047(10) 0.0065(12) 0.0067(11) F17A 0.0411(12) 0.0490(14) 0.0263(11) -0.0107(10) 0.0037(9) 0.0142(10) F18A 0.0494(14) 0.0500(14) 0.0262(11) 0.0084(10) 0.0129(10) 0.0140(11) F19A 0.0476(13) 0.0331(12) 0.0347(12) 0.0048(9) 0.0111(10) 0.0129(10) F20A 0.0403(12) 0.0380(12) 0.0217(10) -0.0053(9) 0.0094(9) 0.0038(9) F21A 0.0547(14) 0.0436(13) 0.0235(11) 0.0085(9) -0.0002(10) -0.0025(11) F22A 0.0589(15) 0.0285(12) 0.0432(13) 0.0041(10) -0.0110(11) 0.0022(11) F23A 0.0441(13) 0.0310(11) 0.0376(12) -0.0115(9) -0.0024(10) 0.0070(10) F24A 0.0380(12) 0.0386(12) 0.0169(9) -0.0030(8) -0.0028(8) 0.0057(9) F1B 0.0485(15) 0.078(2) 0.0450(14) 0.0321(14) 0.0169(12) 0.0325(14) F2B 0.103(2) 0.0407(14) 0.0463(15) -0.0184(12) 0.0381(15) -0.0418(15) F3B 0.0503(18) 0.0380(16) 0.0398(17) -0.0193(13) 0.0178(14) -0.0221(13) F4B 0.0425(17) 0.0479(19) 0.0308(15) 0.0172(13) 0.0100(12) 0.0238(14) F5B 0.0430(14) 0.104(2) 0.0392(14) 0.0333(15) 0.0110(12) 0.0162(15) F6B 0.0443(14) 0.0636(18) 0.0544(16) 0.0116(13) 0.0196(12) 0.0103(13) F7B 0.0590(17) 0.089(2) 0.0427(15) -0.0068(15) 0.0186(13) -0.0232(16) F8B 0.0514(13) 0.0256(11) 0.0223(10) -0.0002(8) -0.0113(9) -0.0052(9) F9B 0.0307(11) 0.0213(10) 0.0385(11) -0.0070(8) 0.0052(9) 0.0024(8) F10B 0.0224(10) 0.0276(11) 0.0662(16) 0.0064(10) 0.0008(10) 0.0038(8) F11B 0.0369(11) 0.0193(10) 0.0388(12) -0.0011(8) -0.0123(9) -0.0053(8) F12B 0.0576(16) 0.0439(14) 0.0448(14) 0.0114(11) 0.0034(12) -0.0269(12) F13B 0.0621(16) 0.0297(12) 0.0345(12) -0.0050(9) 0.0177(11) -0.0131(11) F14B 0.0463(13) 0.0321(12) 0.0354(12) 0.0052(9) -0.0147(10) -0.0021(10) F15B 0.0482(15) 0.0510(17) 0.080(2) -0.0297(15) 0.0145(14) -0.0039(12) F16B 0.0460(17) 0.173(4) 0.0439(16) -0.044(2) 0.0174(13) -0.025(2) F17B 0.0546(18) 0.158(4) 0.0474(17) 0.053(2) -0.0083(14) -0.041(2) F18B 0.083(2) 0.0523(19) 0.113(3) 0.050(2) -0.006(2) -0.0090(17) F19B 0.0564(16) 0.0315(13) 0.0719(18) -0.0088(12) 0.0111(14) 0.0055(11) F20B 0.0577(14) 0.0223(10) 0.0200(10) 0.0029(8) -0.0081(9) -0.0043(9) F21B 0.0629(15) 0.0180(10) 0.0348(12) 0.0076(9) -0.0097(11) -0.0104(10) F22B 0.0666(16) 0.0203(11) 0.0445(13) -0.0104(10) -0.0069(12) -0.0052(10) F23B 0.0743(18) 0.0398(13) 0.0299(12) -0.0149(10) 0.0175(12) -0.0139(12) F24B 0.0554(14) 0.0285(11) 0.0271(11) -0.0017(9) 0.0157(10) -0.0157(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 N1 C1 1.347(4) . ? N1 C9 1.423(4) . ? N1 H1 0.81(4) . ? N2 C1 1.274(4) . ? N2 C2 1.368(4) . ? N3 C2 1.269(4) . ? N3 C15 1.421(4) . ? N1A C1A 1.349(4) . ? N1A C9A 1.430(4) . ? N1A H1A 0.84(4) . ? N2A C1A 1.273(4) . ? N2A C2A 1.361(4) . ? N3A C2A 1.278(4) . ? N3A C15A 1.413(4) . ? N1B C1B 1.348(4) . ? N1B C9B 1.411(4) . ? N1B H1B 0.74(5) . ? N2B C1B 1.272(4) . ? N2B C2B 1.358(4) . ? N3B C2B 1.280(4) . ? N3B C15B 1.426(4) . ? C1 C3 1.538(4) . ? C2 C6 1.542(5) . ? C3 F1 1.345(4) . ? C3 F2 1.348(4) . ? C3 C4 1.544(4) . ? C4 F4 1.341(4) . ? C4 F3 1.344(4) . ? C4 C5 1.545(4) . ? C5 F5 1.316(5) . ? C5 F7 1.323(5) . ? C5 F6 1.324(4) . ? C6 F9 1.344(4) . ? C6 F8 1.361(4) . ? C6 C7 1.546(5) . ? C7 F11 1.343(4) . ? C7 F10 1.344(4) . ? C7 C8 1.537(5) . ? C8 F12 1.323(5) . ? C8 F14 1.323(4) . ? C8 F13 1.331(4) . ? C9 C10 1.386(5) . ? C9 C14 1.391(5) . ? C10 F15 1.332(4) . ? C10 C11 1.380(5) . ? C11 F16 1.340(4) . ? C11 C12 1.380(5) . ? C12 F17 1.333(4) . ? C12 C13 1.376(5) . ? C13 F18 1.334(4) . ? C13 C14 1.383(5) . ? C14 F19 1.336(4) . ? C15 C20 1.384(5) . ? C15 C16 1.393(5) . ? C16 F20 1.336(4) . ? C16 C17 1.381(5) . ? C17 F21 1.335(5) . ? C17 C18 1.372(6) . ? C18 F22 1.341(4) . ? C18 C19 1.387(6) . ? C19 F23 1.339(5) . ? C19 C20 1.379(5) . ? C20 F24 1.334(4) . ? C1A C3A 1.540(4) . ? C2A C6A 1.529(5) . ? C3A F1A 1.345(4) . ? C3A F2A 1.351(4) . ? C3A C4A 1.547(5) . ? C4A F3A 1.338(4) . ? C4A F4A 1.351(4) . ? C4A C5A 1.534(5) . ? C5A F7A 1.312(5) . ? C5A F6A 1.320(5) . ? C5A F5A 1.329(4) . ? C6A F9A 1.345(4) . ? C6A F8A 1.348(4) . ? C6A C7A 1.565(5) . ? C7A F11A 1.333(4) . ? C7A F10A 1.342(4) . ? C7A C8A 1.531(5) . ? C8A F12A 1.315(5) . ? C8A F13A 1.325(5) . ? C8A F14A 1.335(5) . ? C9A C14A 1.377(5) . ? C9A C10A 1.389(5) . ? C10A F15A 1.334(4) . ? C10A C11A 1.385(5) . ? C11A F16A 1.330(4) . ? C11A C12A 1.388(5) . ? C12A F17A 1.326(4) . ? C12A C13A 1.378(6) . ? C13A F18A 1.327(4) . ? C13A C14A 1.396(5) . ? C14A F19A 1.330(4) . ? C15A C16A 1.392(5) . ? C15A C20A 1.395(5) . ? C16A F20A 1.340(4) . ? C16A C17A 1.387(5) . ? C17A F21A 1.337(4) . ? C17A C18A 1.377(5) . ? C18A F22A 1.330(4) . ? C18A C19A 1.384(5) . ? C19A F23A 1.338(4) . ? C19A C20A 1.377(5) . ? C20A F24A 1.332(4) . ? C1B C3B 1.549(5) . ? C2B C6B 1.541(4) . ? C3B F1B 1.330(4) . ? C3B F2B 1.338(5) . ? C3B C4B 1.534(5) . ? C4B F3C 1.310(10) . ? C4B F4B 1.327(5) . ? C4B F3B 1.362(5) . ? C4B F4C 1.522(14) . ? C4B C5B 1.547(5) . ? C5B F6B 1.293(5) . ? C5B F5B 1.312(5) . ? C5B F7B 1.339(5) . ? C6B F8B 1.346(4) . ? C6B F9B 1.357(4) . ? C6B C7B 1.551(5) . ? C7B F11B 1.341(4) . ? C7B F10B 1.344(4) . ? C7B C8B 1.533(5) . ? C8B F14B 1.321(5) . ? C8B F13B 1.328(4) . ? C8B F12B 1.334(4) . ? C9B C14B 1.378(5) . ? C9B C10B 1.388(5) . ? C10B F15B 1.304(5) . ? C10B C11B 1.433(7) . ? C11B F16B 1.318(5) . ? C11B C12B 1.385(8) . ? C12B C13B 1.335(8) . ? C12B F17B 1.349(5) . ? C13B F18B 1.341(6) . ? C13B C14B 1.352(6) . ? C14B F19B 1.350(5) . ? C15B C20B 1.379(5) . ? C15B C16B 1.390(5) . ? C16B F20B 1.335(4) . ? C16B C17B 1.378(5) . ? C17B F21B 1.343(4) . ? C17B C18B 1.377(5) . ? C18B F22B 1.333(4) . ? C18B C19B 1.377(5) . ? C19B F23B 1.336(4) . ? C19B C20B 1.384(5) . ? C20B F24B 1.345(4) . ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag C1 N1 C9 119.8(3) . . ? C1 N1 H1 124(3) . . ? C9 N1 H1 116(3) . . ? C1 N2 C2 130.6(3) . . ? C2 N3 C15 116.8(3) . . ? C1A N1A C9A 119.5(3) . . ? C1A N1A H1A 124(3) . . ? C9A N1A H1A 117(3) . . ? C1A N2A C2A 132.4(3) . . ? C2A N3A C15A 119.4(3) . . ? C1B N1B C9B 121.3(3) . . ? C1B N1B H1B 122(4) . . ? C9B N1B H1B 116(4) . . ? C1B N2B C2B 132.9(3) . . ? C2B N3B C15B 118.3(3) . . ? N2 C1 N1 120.8(3) . . ? N2 C1 C3 124.1(3) . . ? N1 C1 C3 115.1(3) . . ? N3 C2 N2 127.7(3) . . ? N3 C2 C6 117.0(3) . . ? N2 C2 C6 114.8(3) . . ? F1 C3 F2 108.0(2) . . ? F1 C3 C1 109.0(2) . . ? F2 C3 C1 109.3(2) . . ? F1 C3 C4 109.0(3) . . ? F2 C3 C4 107.9(2) . . ? C1 C3 C4 113.5(2) . . ? F4 C4 F3 108.4(3) . . ? F4 C4 C3 108.7(3) . . ? F3 C4 C3 108.2(3) . . ? F4 C4 C5 108.1(3) . . ? F3 C4 C5 107.7(3) . . ? C3 C4 C5 115.5(3) . . ? F5 C5 F7 108.5(3) . . ? F5 C5 F6 109.9(3) . . ? F7 C5 F6 108.0(3) . . ? F5 C5 C4 110.4(3) . . ? F7 C5 C4 110.7(3) . . ? F6 C5 C4 109.2(3) . . ? F9 C6 F8 107.2(3) . . ? F9 C6 C2 109.7(3) . . ? F8 C6 C2 109.7(3) . . ? F9 C6 C7 106.6(3) . . ? F8 C6 C7 107.8(3) . . ? C2 C6 C7 115.5(3) . . ? F11 C7 F10 108.7(3) . . ? F11 C7 C8 108.2(3) . . ? F10 C7 C8 107.8(3) . . ? F11 C7 C6 107.7(3) . . ? F10 C7 C6 107.6(3) . . ? C8 C7 C6 116.7(3) . . ? F12 C8 F14 108.9(3) . . ? F12 C8 F13 108.2(3) . . ? F14 C8 F13 107.9(3) . . ? F12 C8 C7 111.5(3) . . ? F14 C8 C7 110.6(3) . . ? F13 C8 C7 109.6(3) . . ? C10 C9 C14 118.5(3) . . ? C10 C9 N1 120.2(3) . . ? C14 C9 N1 121.2(3) . . ? F15 C10 C11 119.4(3) . . ? F15 C10 C9 119.9(3) . . ? C11 C10 C9 120.7(3) . . ? F16 C11 C12 120.1(3) . . ? F16 C11 C10 119.9(3) . . ? C12 C11 C10 120.0(3) . . ? F17 C12 C13 119.6(3) . . ? F17 C12 C11 120.3(3) . . ? C13 C12 C11 120.1(3) . . ? F18 C13 C12 120.1(3) . . ? F18 C13 C14 120.1(3) . . ? C12 C13 C14 119.8(3) . . ? F19 C14 C13 119.5(3) . . ? F19 C14 C9 119.8(3) . . ? C13 C14 C9 120.7(3) . . ? C20 C15 C16 117.1(3) . . ? C20 C15 N3 121.0(3) . . ? C16 C15 N3 121.7(3) . . ? F20 C16 C17 119.2(3) . . ? F20 C16 C15 119.0(3) . . ? C17 C16 C15 121.8(3) . . ? F21 C17 C18 119.8(4) . . ? F21 C17 C16 120.3(4) . . ? C18 C17 C16 119.9(4) . . ? F22 C18 C17 120.2(4) . . ? F22 C18 C19 120.2(4) . . ? C17 C18 C19 119.6(3) . . ? F23 C19 C20 120.2(4) . . ? F23 C19 C18 119.9(4) . . ? C20 C19 C18 119.9(4) . . ? F24 C20 C19 118.8(3) . . ? F24 C20 C15 119.5(3) . . ? C19 C20 C15 121.8(4) . . ? N2A C1A N1A 120.9(3) . . ? N2A C1A C3A 124.8(3) . . ? N1A C1A C3A 114.2(3) . . ? N3A C2A N2A 130.6(3) . . ? N3A C2A C6A 116.4(3) . . ? N2A C2A C6A 112.1(3) . . ? F1A C3A F2A 108.3(3) . . ? F1A C3A C1A 108.8(3) . . ? F2A C3A C1A 109.6(2) . . ? F1A C3A C4A 109.7(3) . . ? F2A C3A C4A 107.6(3) . . ? C1A C3A C4A 112.7(3) . . ? F3A C4A F4A 108.7(3) . . ? F3A C4A C5A 108.2(3) . . ? F4A C4A C5A 108.4(3) . . ? F3A C4A C3A 108.4(3) . . ? F4A C4A C3A 108.1(3) . . ? C5A C4A C3A 114.9(3) . . ? F7A C5A F6A 109.1(3) . . ? F7A C5A F5A 108.5(3) . . ? F6A C5A F5A 108.2(3) . . ? F7A C5A C4A 110.2(3) . . ? F6A C5A C4A 111.5(3) . . ? F5A C5A C4A 109.2(3) . . ? F9A C6A F8A 108.6(3) . . ? F9A C6A C2A 110.3(3) . . ? F8A C6A C2A 109.4(3) . . ? F9A C6A C7A 108.0(3) . . ? F8A C6A C7A 108.6(3) . . ? C2A C6A C7A 111.8(3) . . ? F11A C7A F10A 109.4(3) . . ? F11A C7A C8A 107.4(3) . . ? F10A C7A C8A 107.5(3) . . ? F11A C7A C6A 109.2(3) . . ? F10A C7A C6A 108.3(3) . . ? C8A C7A C6A 114.9(3) . . ? F12A C8A F13A 110.0(3) . . ? F12A C8A F14A 108.5(3) . . ? F13A C8A F14A 107.9(3) . . ? F12A C8A C7A 110.3(3) . . ? F13A C8A C7A 108.7(3) . . ? F14A C8A C7A 111.4(3) . . ? C14A C9A C10A 118.5(3) . . ? C14A C9A N1A 121.8(3) . . ? C10A C9A N1A 119.7(3) . . ? F15A C10A C11A 118.9(3) . . ? F15A C10A C9A 119.6(3) . . ? C11A C10A C9A 121.5(3) . . ? F16A C11A C10A 120.6(3) . . ? F16A C11A C12A 120.3(3) . . ? C10A C11A C12A 119.1(3) . . ? F17A C12A C13A 120.0(3) . . ? F17A C12A C11A 119.7(3) . . ? C13A C12A C11A 120.3(3) . . ? F18A C13A C12A 119.8(3) . . ? F18A C13A C14A 120.5(3) . . ? C12A C13A C14A 119.6(3) . . ? F19A C14A C9A 120.1(3) . . ? F19A C14A C13A 119.0(3) . . ? C9A C14A C13A 120.9(3) . . ? C16A C15A C20A 116.3(3) . . ? C16A C15A N3A 124.1(3) . . ? C20A C15A N3A 119.2(3) . . ? F20A C16A C17A 118.6(3) . . ? F20A C16A C15A 119.1(3) . . ? C17A C16A C15A 122.2(3) . . ? F21A C17A C18A 120.3(3) . . ? F21A C17A C16A 119.7(3) . . ? C18A C17A C16A 120.0(3) . . ? F22A C18A C17A 120.7(3) . . ? F22A C18A C19A 120.2(3) . . ? C17A C18A C19A 119.1(3) . . ? F23A C19A C20A 120.1(3) . . ? F23A C19A C18A 119.6(3) . . ? C20A C19A C18A 120.3(3) . . ? F24A C20A C19A 118.6(3) . . ? F24A C20A C15A 119.3(3) . . ? C19A C20A C15A 122.1(3) . . ? N2B C1B N1B 120.9(3) . . ? N2B C1B C3B 125.5(3) . . ? N1B C1B C3B 113.6(3) . . ? N3B C2B N2B 129.6(3) . . ? N3B C2B C6B 115.9(3) . . ? N2B C2B C6B 113.6(3) . . ? F1B C3B F2B 107.8(3) . . ? F1B C3B C4B 106.9(3) . . ? F2B C3B C4B 107.3(3) . . ? F1B C3B C1B 110.7(3) . . ? F2B C3B C1B 110.6(3) . . ? C4B C3B C1B 113.3(3) . . ? F3C C4B F4B 52.3(5) . . ? F3C C4B F3B 56.7(5) . . ? F4B C4B F3B 107.0(3) . . ? F3C C4B C3B 110.9(6) . . ? F4B C4B C3B 110.9(3) . . ? F3B C4B C3B 107.2(3) . . ? F3C C4B F4C 99.0(11) . . ? F4B C4B F4C 51.6(9) . . ? F3B C4B F4C 155.1(10) . . ? C3B C4B F4C 74.8(9) . . ? F3C C4B C5B 131.9(6) . . ? F4B C4B C5B 107.7(3) . . ? F3B C4B C5B 106.3(3) . . ? C3B C4B C5B 117.2(3) . . ? F4C C4B C5B 93.9(9) . . ? F6B C5B F5B 112.1(3) . . ? F6B C5B F7B 108.1(4) . . ? F5B C5B F7B 106.1(4) . . ? F6B C5B C4B 109.6(4) . . ? F5B C5B C4B 111.0(3) . . ? F7B C5B C4B 109.8(3) . . ? F8B C6B F9B 108.0(3) . . ? F8B C6B C2B 109.6(3) . . ? F9B C6B C2B 110.2(3) . . ? F8B C6B C7B 106.0(3) . . ? F9B C6B C7B 107.4(3) . . ? C2B C6B C7B 115.4(3) . . ? F11B C7B F10B 108.5(3) . . ? F11B C7B C8B 107.7(3) . . ? F10B C7B C8B 107.6(3) . . ? F11B C7B C6B 107.6(3) . . ? F10B C7B C6B 107.7(3) . . ? C8B C7B C6B 117.5(3) . . ? F14B C8B F13B 108.8(3) . . ? F14B C8B F12B 108.1(3) . . ? F13B C8B F12B 108.0(3) . . ? F14B C8B C7B 111.6(3) . . ? F13B C8B C7B 110.9(3) . . ? F12B C8B C7B 109.4(3) . . ? C14B C9B C10B 118.0(3) . . ? C14B C9B N1B 121.1(3) . . ? C10B C9B N1B 120.9(3) . . ? F15B C10B C9B 120.9(4) . . ? F15B C10B C11B 119.8(4) . . ? C9B C10B C11B 119.3(4) . . ? F16B C11B C12B 122.6(5) . . ? F16B C11B C10B 119.4(6) . . ? C12B C11B C10B 118.0(4) . . ? C13B C12B F17B 120.6(5) . . ? C13B C12B C11B 122.1(4) . . ? F17B C12B C11B 117.2(5) . . ? C12B C13B F18B 119.9(4) . . ? C12B C13B C14B 119.4(5) . . ? F18B C13B C14B 120.8(5) . . ? F19B C14B C13B 118.8(4) . . ? F19B C14B C9B 117.9(3) . . ? C13B C14B C9B 123.2(4) . . ? C20B C15B C16B 117.0(3) . . ? C20B C15B N3B 122.9(3) . . ? C16B C15B N3B 119.9(3) . . ? F20B C16B C17B 118.6(3) . . ? F20B C16B C15B 119.8(3) . . ? C17B C16B C15B 121.7(3) . . ? F21B C17B C18B 120.0(3) . . ? F21B C17B C16B 120.0(3) . . ? C18B C17B C16B 120.1(3) . . ? F22B C18B C17B 120.1(3) . . ? F22B C18B C19B 120.3(3) . . ? C17B C18B C19B 119.6(3) . . ? F23B C19B C18B 120.4(3) . . ? F23B C19B C20B 120.0(3) . . ? C18B C19B C20B 119.5(3) . . ? F24B C20B C15B 119.1(3) . . ? F24B C20B C19B 118.8(3) . . ? C15B C20B C19B 122.1(3) . . ? _diffrn_measured_fraction_theta_max 0.999 _diffrn_reflns_theta_full 26.00 _diffrn_measured_fraction_theta_full 0.999 _refine_diff_density_max 1.901 _refine_diff_density_min -0.924 _refine_diff_density_rms 0.109 #===END data_dias273s _database_code_depnum_ccdc_archive 'CCDC 812157' #TrackingRef '- TAPAg-all.cif' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common {[N{(C3F7)C(C6F5)N}2]Ag}n _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C20 Ag F24 N3' _chemical_formula_weight 846.10 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' N N 0.0061 0.0033 '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' _symmetry_cell_setting Monoclinic _symmetry_space_group_name_H-M P2(1)/n loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, -y-1/2, z-1/2' _cell_length_a 12.2939(6) _cell_length_b 14.3955(6) _cell_length_c 14.8014(7) _cell_angle_alpha 90.00 _cell_angle_beta 103.430(1) _cell_angle_gamma 90.00 _cell_volume 2547.9(2) _cell_formula_units_Z 4 _cell_measurement_temperature 100(2) _cell_measurement_reflns_used 6798 _cell_measurement_theta_min 2.41 _cell_measurement_theta_max 28.25 _exptl_crystal_description plates _exptl_crystal_colour colorless _exptl_crystal_size_max 0.36 _exptl_crystal_size_mid 0.19 _exptl_crystal_size_min 0.03 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 2.206 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1616 _exptl_absorpt_coefficient_mu 0.987 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.7190 _exptl_absorpt_correction_T_max 0.9710 _exptl_absorpt_process_details SADABS _exptl_special_details ; ? ; _diffrn_ambient_temperature 100(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 'CCD area detector' _diffrn_measurement_method 'phi and omega scans' _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 18231 _diffrn_reflns_av_R_equivalents 0.0325 _diffrn_reflns_av_sigmaI/netI 0.0281 _diffrn_reflns_limit_h_min -14 _diffrn_reflns_limit_h_max 14 _diffrn_reflns_limit_k_min -17 _diffrn_reflns_limit_k_max 17 _diffrn_reflns_limit_l_min -17 _diffrn_reflns_limit_l_max 17 _diffrn_reflns_theta_min 2.00 _diffrn_reflns_theta_max 25.50 _reflns_number_total 4734 _reflns_number_gt 4224 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Bruker SMART' _computing_cell_refinement 'Bruker SMART' _computing_data_reduction 'Bruker SAINT' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'Bruker SHELXTL' _computing_publication_material 'Bruker SHELXTL' _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^)+(0.0739P)^2^+24.9237P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens ? _refine_ls_hydrogen_treatment ? _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 4734 _refine_ls_number_parameters 433 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0790 _refine_ls_R_factor_gt 0.0726 _refine_ls_wR_factor_ref 0.1920 _refine_ls_wR_factor_gt 0.1873 _refine_ls_goodness_of_fit_ref 1.195 _refine_ls_restrained_S_all 1.195 _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 Ag Ag 0.98777(4) 0.76433(4) 0.73389(4) 0.0259(2) Uani 1 1 d . . . N1 N 0.8684(5) 0.6994(5) 0.6267(4) 0.0294(13) Uani 1 1 d . . . N2 N 0.7291(5) 0.6876(5) 0.4928(4) 0.0311(14) Uani 1 1 d . . . N3 N 0.6032(5) 0.6793(4) 0.3500(4) 0.0238(12) Uani 1 1 d . . . C1 C 0.8157(6) 0.7300(5) 0.5475(6) 0.0311(17) Uani 1 1 d . . . C2 C 0.6442(6) 0.7197(5) 0.4290(5) 0.0275(15) Uani 1 1 d . . . C3 C 0.8724(7) 0.8113(6) 0.5074(6) 0.0375(18) Uani 1 1 d . . . C4 C 0.9751(8) 0.7779(7) 0.4726(7) 0.049(2) Uani 1 1 d . . . C5 C 1.0183(10) 0.8427(11) 0.4108(11) 0.083(5) Uani 1 1 d . . . C6 C 0.5780(6) 0.8035(5) 0.4540(5) 0.0283(15) Uani 1 1 d . . . C7 C 0.4662(7) 0.7741(5) 0.4779(6) 0.0365(19) Uani 1 1 d . . . C8 C 0.4128(8) 0.8467(8) 0.5293(8) 0.055(3) Uani 1 1 d . . . C9 C 0.8244(6) 0.6152(5) 0.6585(5) 0.0304(16) Uani 1 1 d . . . C10 C 0.8807(8) 0.5326(7) 0.6572(8) 0.053(2) Uani 1 1 d . . . C11 C 0.8449(9) 0.4507(7) 0.6910(9) 0.062(3) Uani 1 1 d . . . C12 C 0.7506(8) 0.4512(7) 0.7250(7) 0.049(2) Uani 1 1 d . . . C13 C 0.6915(8) 0.5315(7) 0.7247(7) 0.051(2) Uani 1 1 d . . . C14 C 0.7294(8) 0.6136(6) 0.6911(7) 0.044(2) Uani 1 1 d . . . C15 C 0.6609(5) 0.5974(5) 0.3325(5) 0.0219(14) Uani 1 1 d . . . C16 C 0.6570(7) 0.5164(6) 0.3810(6) 0.0390(19) Uani 1 1 d . . . C17 C 0.7127(8) 0.4371(6) 0.3645(7) 0.047(2) Uani 1 1 d . . . C18 C 0.7698(7) 0.4376(5) 0.2943(6) 0.0381(19) Uani 1 1 d . . . C19 C 0.7751(8) 0.5169(6) 0.2451(6) 0.041(2) Uani 1 1 d . . . C20 C 0.7208(7) 0.5952(6) 0.2644(6) 0.0358(18) Uani 1 1 d . . . F1 F 0.8007(4) 0.8499(4) 0.4342(4) 0.0487(13) Uani 1 1 d . . . F2 F 0.9031(5) 0.8785(3) 0.5716(4) 0.0491(13) Uani 1 1 d . . . F3 F 0.9500(7) 0.6924(6) 0.4285(6) 0.104(3) Uani 1 1 d . . . F4 F 1.0590(6) 0.7598(6) 0.5455(5) 0.088(3) Uani 1 1 d . . . F5 F 1.1120(6) 0.8129(6) 0.3934(5) 0.083(2) Uani 1 1 d . . . F6 F 1.0202(12) 0.9222(6) 0.4345(11) 0.183(7) Uani 1 1 d . . . F7 F 0.9459(8) 0.8314(11) 0.3218(7) 0.148(5) Uani 1 1 d . . . F8 F 0.6397(4) 0.8484(3) 0.5275(3) 0.0420(11) Uani 1 1 d . . . F9 F 0.5531(4) 0.8646(3) 0.3829(3) 0.0353(10) Uani 1 1 d . . . F10 F 0.4839(5) 0.6968(5) 0.5273(5) 0.075(2) Uani 1 1 d . . . F11 F 0.3914(5) 0.7536(5) 0.4009(5) 0.0644(18) Uani 1 1 d . . . F12 F 0.4760(7) 0.8491(8) 0.6190(6) 0.117(4) Uani 1 1 d . . . F13 F 0.3134(5) 0.8225(4) 0.5358(4) 0.0596(16) Uani 1 1 d . . . F14 F 0.4123(7) 0.9261(4) 0.4957(8) 0.120(4) Uani 1 1 d . . . F15 F 0.9738(6) 0.5311(4) 0.6258(6) 0.086(2) Uani 1 1 d . . . F16 F 0.9035(8) 0.3727(5) 0.6903(8) 0.110(3) Uani 1 1 d . . . F17 F 0.7158(6) 0.3729(4) 0.7571(5) 0.0710(18) Uani 1 1 d . . . F18 F 0.5966(6) 0.5306(5) 0.7528(5) 0.083(2) Uani 1 1 d . . . F19 F 0.6701(6) 0.6917(5) 0.6914(5) 0.075(2) Uani 1 1 d . . . F20 F 0.6006(5) 0.5141(4) 0.4487(5) 0.0651(18) Uani 1 1 d . . . F21 F 0.7119(7) 0.3605(4) 0.4140(6) 0.092(3) Uani 1 1 d . . . F22 F 0.8226(5) 0.3611(3) 0.2759(5) 0.0570(15) Uani 1 1 d . . . F23 F 0.8313(6) 0.5169(4) 0.1788(5) 0.078(2) Uani 1 1 d . . . F24 F 0.7253(6) 0.6721(4) 0.2143(4) 0.071(2) Uani 1 1 d . . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Ag 0.0244(3) 0.0303(3) 0.0247(3) -0.0061(2) 0.0095(2) -0.0062(2) N1 0.024(3) 0.038(3) 0.027(3) -0.005(3) 0.007(3) -0.007(3) N2 0.034(3) 0.036(4) 0.022(3) -0.003(3) 0.005(3) 0.002(3) N3 0.025(3) 0.023(3) 0.026(3) -0.001(2) 0.011(2) 0.000(2) C1 0.028(4) 0.035(4) 0.034(4) 0.001(3) 0.014(3) 0.003(3) C2 0.028(4) 0.030(4) 0.030(4) -0.002(3) 0.016(3) 0.000(3) C3 0.037(4) 0.038(4) 0.041(5) 0.003(4) 0.017(4) -0.002(3) C4 0.041(5) 0.069(7) 0.043(5) 0.004(5) 0.020(4) -0.001(4) C5 0.052(7) 0.110(11) 0.102(10) 0.054(9) 0.046(7) 0.023(7) C6 0.030(4) 0.031(4) 0.026(4) -0.005(3) 0.012(3) 0.003(3) C7 0.044(5) 0.032(4) 0.042(5) 0.001(3) 0.027(4) 0.001(3) C8 0.044(5) 0.063(7) 0.066(7) -0.025(5) 0.030(5) -0.004(5) C9 0.029(4) 0.037(4) 0.022(4) -0.002(3) 0.001(3) -0.008(3) C10 0.048(5) 0.043(5) 0.076(7) 0.006(5) 0.032(5) -0.004(4) C11 0.058(6) 0.041(5) 0.094(9) 0.003(5) 0.033(6) 0.001(5) C12 0.055(6) 0.042(5) 0.053(6) 0.004(4) 0.019(5) -0.019(4) C13 0.046(5) 0.058(6) 0.058(6) -0.002(5) 0.030(5) -0.012(4) C14 0.048(5) 0.041(5) 0.050(5) -0.002(4) 0.025(4) -0.001(4) C15 0.020(3) 0.025(3) 0.020(3) 0.000(3) 0.003(3) 0.002(3) C16 0.043(5) 0.036(4) 0.048(5) 0.005(4) 0.032(4) 0.003(4) C17 0.053(5) 0.025(4) 0.074(6) 0.013(4) 0.039(5) 0.007(4) C18 0.040(4) 0.024(4) 0.057(5) -0.004(3) 0.025(4) 0.007(3) C19 0.051(5) 0.036(4) 0.046(5) 0.003(4) 0.033(4) 0.009(4) C20 0.047(5) 0.031(4) 0.036(4) 0.004(3) 0.024(4) 0.008(3) F1 0.043(3) 0.056(3) 0.049(3) 0.021(2) 0.017(2) 0.001(2) F2 0.060(3) 0.041(3) 0.053(3) -0.003(2) 0.026(3) -0.018(2) F3 0.092(5) 0.122(7) 0.124(7) -0.069(6) 0.079(5) -0.040(5) F4 0.049(4) 0.149(7) 0.078(5) 0.053(5) 0.037(4) 0.026(4) F5 0.060(4) 0.122(6) 0.082(5) 0.016(4) 0.044(4) 0.002(4) F6 0.259(14) 0.052(5) 0.333(18) -0.039(7) 0.263(15) -0.041(6) F7 0.090(6) 0.267(15) 0.095(7) 0.061(9) 0.039(6) 0.015(8) F8 0.042(3) 0.042(3) 0.046(3) -0.017(2) 0.019(2) 0.000(2) F9 0.040(3) 0.029(2) 0.044(3) 0.0044(19) 0.024(2) 0.0057(19) F10 0.068(4) 0.069(4) 0.111(5) 0.037(4) 0.066(4) 0.018(3) F11 0.038(3) 0.094(5) 0.070(4) -0.035(3) 0.030(3) -0.016(3) F12 0.081(5) 0.192(10) 0.090(6) -0.066(6) 0.044(5) 0.014(6) F13 0.055(3) 0.056(3) 0.086(4) -0.007(3) 0.054(3) 0.001(3) F14 0.127(7) 0.035(3) 0.252(11) 0.010(5) 0.156(8) 0.016(4) F15 0.072(4) 0.056(4) 0.154(7) 0.024(4) 0.075(5) 0.014(3) F16 0.116(7) 0.049(4) 0.193(10) 0.028(5) 0.091(7) 0.016(4) F17 0.083(5) 0.054(4) 0.083(5) 0.013(3) 0.033(4) -0.022(3) F18 0.081(5) 0.083(5) 0.107(6) 0.013(4) 0.068(4) -0.005(4) F19 0.082(4) 0.061(4) 0.106(5) 0.013(4) 0.068(4) 0.015(3) F20 0.086(4) 0.045(3) 0.089(4) 0.023(3) 0.071(4) 0.018(3) F21 0.122(6) 0.041(3) 0.149(7) 0.041(4) 0.104(6) 0.029(4) F22 0.064(4) 0.029(3) 0.094(4) 0.002(3) 0.052(3) 0.011(2) F23 0.125(6) 0.048(3) 0.094(5) 0.017(3) 0.093(5) 0.030(3) F24 0.117(5) 0.041(3) 0.083(4) 0.029(3) 0.082(4) 0.034(3) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Ag N1 2.113(6) . ? Ag N3 2.120(6) 4_676 ? N1 C1 1.278(10) . ? N1 C9 1.450(10) . ? N2 C2 1.318(10) . ? N2 C1 1.327(10) . ? N3 C2 1.298(9) . ? N3 C15 1.430(9) . ? N3 Ag 2.120(6) 4_575 ? C1 C3 1.549(11) . ? C2 C6 1.547(10) . ? C3 F2 1.347(10) . ? C3 F1 1.349(10) . ? C3 C4 1.546(12) . ? C4 F4 1.335(12) . ? C4 F3 1.393(13) . ? C4 C5 1.488(14) . ? C5 F6 1.195(18) . ? C5 F5 1.309(13) . ? C5 F7 1.418(19) . ? C6 F8 1.340(9) . ? C6 F9 1.351(9) . ? C6 C7 1.555(10) . ? C7 F11 1.320(11) . ? C7 F10 1.322(10) . ? C7 C8 1.527(11) . ? C8 F14 1.246(13) . ? C8 F13 1.296(11) . ? C8 F12 1.374(14) . ? C9 C14 1.363(11) . ? C9 C10 1.377(12) . ? C10 F15 1.332(11) . ? C10 C11 1.391(14) . ? C11 F16 1.337(12) . ? C11 C12 1.367(14) . ? C12 F17 1.332(10) . ? C12 C13 1.365(14) . ? C13 F18 1.327(11) . ? C13 C14 1.403(13) . ? C14 F19 1.341(11) . ? C15 C16 1.376(10) . ? C15 C20 1.381(10) . ? C16 F20 1.346(9) . ? C16 C17 1.382(11) . ? C17 F21 1.325(10) . ? C17 C18 1.383(12) . ? C18 F22 1.337(9) . ? C18 C19 1.363(12) . ? C19 F23 1.326(9) . ? C19 C20 1.374(11) . ? C20 F24 1.340(9) . ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag N1 Ag N3 174.7(2) . 4_676 ? C1 N1 C9 116.0(6) . . ? C1 N1 Ag 130.6(6) . . ? C9 N1 Ag 111.9(4) . . ? C2 N2 C1 131.7(7) . . ? C2 N3 C15 115.3(6) . . ? C2 N3 Ag 127.2(5) . 4_575 ? C15 N3 Ag 115.8(4) . 4_575 ? N1 C1 N2 124.4(7) . . ? N1 C1 C3 115.8(7) . . ? N2 C1 C3 118.8(7) . . ? N3 C2 N2 124.4(7) . . ? N3 C2 C6 116.7(6) . . ? N2 C2 C6 118.4(6) . . ? F2 C3 F1 107.1(7) . . ? F2 C3 C4 110.0(7) . . ? F1 C3 C4 107.0(7) . . ? F2 C3 C1 110.5(6) . . ? F1 C3 C1 110.5(7) . . ? C4 C3 C1 111.6(7) . . ? F4 C4 F3 104.6(9) . . ? F4 C4 C5 107.4(9) . . ? F3 C4 C5 109.7(10) . . ? F4 C4 C3 109.2(7) . . ? F3 C4 C3 108.8(7) . . ? C5 C4 C3 116.5(9) . . ? F6 C5 F5 114.4(13) . . ? F6 C5 F7 110.3(14) . . ? F5 C5 F7 99.8(12) . . ? F6 C5 C4 113.9(13) . . ? F5 C5 C4 111.8(10) . . ? F7 C5 C4 105.2(12) . . ? F8 C6 F9 107.5(6) . . ? F8 C6 C2 109.9(6) . . ? F9 C6 C2 111.0(6) . . ? F8 C6 C7 108.1(6) . . ? F9 C6 C7 107.5(6) . . ? C2 C6 C7 112.6(6) . . ? F11 C7 F10 106.3(8) . . ? F11 C7 C8 106.8(7) . . ? F10 C7 C8 109.5(8) . . ? F11 C7 C6 109.9(6) . . ? F10 C7 C6 108.3(7) . . ? C8 C7 C6 115.6(7) . . ? F14 C8 F13 111.0(9) . . ? F14 C8 F12 108.1(10) . . ? F13 C8 F12 105.5(9) . . ? F14 C8 C7 113.1(8) . . ? F13 C8 C7 112.1(8) . . ? F12 C8 C7 106.7(9) . . ? C14 C9 C10 117.7(8) . . ? C14 C9 N1 122.9(7) . . ? C10 C9 N1 119.4(7) . . ? F15 C10 C9 119.6(8) . . ? F15 C10 C11 118.8(9) . . ? C9 C10 C11 121.6(9) . . ? F16 C11 C12 120.8(9) . . ? F16 C11 C10 119.6(9) . . ? C12 C11 C10 119.6(9) . . ? F17 C12 C13 120.2(9) . . ? F17 C12 C11 119.8(9) . . ? C13 C12 C11 120.0(8) . . ? F18 C13 C12 119.8(9) . . ? F18 C13 C14 120.5(9) . . ? C12 C13 C14 119.6(8) . . ? F19 C14 C9 119.9(8) . . ? F19 C14 C13 118.6(8) . . ? C9 C14 C13 121.5(8) . . ? C16 C15 C20 116.8(7) . . ? C16 C15 N3 121.7(6) . . ? C20 C15 N3 121.5(6) . . ? F20 C16 C15 119.7(7) . . ? F20 C16 C17 118.3(7) . . ? C15 C16 C17 122.0(7) . . ? F21 C17 C16 121.4(8) . . ? F21 C17 C18 119.4(7) . . ? C16 C17 C18 119.2(7) . . ? F22 C18 C19 119.7(7) . . ? F22 C18 C17 120.2(7) . . ? C19 C18 C17 120.1(7) . . ? F23 C19 C18 119.5(7) . . ? F23 C19 C20 121.0(7) . . ? C18 C19 C20 119.4(7) . . ? F24 C20 C19 118.6(7) . . ? F24 C20 C15 118.9(7) . . ? C19 C20 C15 122.5(7) . . ? _diffrn_measured_fraction_theta_max 0.999 _diffrn_reflns_theta_full 25.50 _diffrn_measured_fraction_theta_full 0.999 _refine_diff_density_max 2.821 _refine_diff_density_min -1.115 _refine_diff_density_rms 0.197 #===END data_dias233s _database_code_depnum_ccdc_archive 'CCDC 812158' #TrackingRef '- TAPAg-all.cif' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common {[N{(C3F7)C(C6F5)N}2]AgNCCH3}n _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C22 H3 Ag F24 N4' _chemical_formula_weight 887.15 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' 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' _symmetry_cell_setting Monoclinic _symmetry_space_group_name_H-M P2(1)/n loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, -y-1/2, z-1/2' _cell_length_a 10.1781(6) _cell_length_b 14.2903(8) _cell_length_c 18.6323(10) _cell_angle_alpha 90.00 _cell_angle_beta 93.876(1) _cell_angle_gamma 90.00 _cell_volume 2703.8(3) _cell_formula_units_Z 4 _cell_measurement_temperature 100(2) _cell_measurement_reflns_used 8470 _cell_measurement_theta_min 2.35 _cell_measurement_theta_max 28.35 _exptl_crystal_description rods _exptl_crystal_colour colorless _exptl_crystal_size_max 0.25 _exptl_crystal_size_mid 0.25 _exptl_crystal_size_min 0.20 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 2.179 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1704 _exptl_absorpt_coefficient_mu 0.936 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.7996 _exptl_absorpt_correction_T_max 0.8348 _exptl_absorpt_process_details SADABS _exptl_special_details ; ? ; _diffrn_ambient_temperature 100(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 'CCD area detector' _diffrn_measurement_method 'phi and omega scans' _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 20097 _diffrn_reflns_av_R_equivalents 0.0291 _diffrn_reflns_av_sigmaI/netI 0.0256 _diffrn_reflns_limit_h_min -12 _diffrn_reflns_limit_h_max 12 _diffrn_reflns_limit_k_min -17 _diffrn_reflns_limit_k_max 17 _diffrn_reflns_limit_l_min -22 _diffrn_reflns_limit_l_max 22 _diffrn_reflns_theta_min 1.80 _diffrn_reflns_theta_max 26.00 _reflns_number_total 5273 _reflns_number_gt 4771 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Bruker SMART' _computing_cell_refinement 'Bruker SMART' _computing_data_reduction 'Bruker SAINT' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'Bruker SHELXTL' _computing_publication_material 'Bruker SHELXTL' _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^)+(0.0265P)^2^+6.0872P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment constr _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 5273 _refine_ls_number_parameters 483 _refine_ls_number_restraints 31 _refine_ls_R_factor_all 0.0364 _refine_ls_R_factor_gt 0.0316 _refine_ls_wR_factor_ref 0.0796 _refine_ls_wR_factor_gt 0.0726 _refine_ls_goodness_of_fit_ref 1.039 _refine_ls_restrained_S_all 1.146 _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 Ag Ag 0.98324(2) -0.040242(16) 0.252244(13) 0.02597(9) Uani 1 1 d . . . N1 N 0.8928(2) 0.07781(18) 0.19233(13) 0.0214(5) Uani 1 1 d . . . N2 N 0.8091(2) 0.22796(18) 0.17390(14) 0.0222(5) Uani 1 1 d . . . N3 N 0.6474(2) 0.32003(17) 0.22935(14) 0.0216(5) Uani 1 1 d . . . N4 N 1.1400(3) -0.1093(2) 0.31883(18) 0.0367(7) Uani 1 1 d . . . C1 C 0.8708(3) 0.1642(2) 0.21347(16) 0.0206(6) Uani 1 1 d . . . C2 C 0.7447(3) 0.3054(2) 0.18943(16) 0.0214(6) Uani 1 1 d . . . C3 C 0.9418(3) 0.1919(2) 0.28575(17) 0.0246(7) Uani 1 1 d . A . C4 C 1.0874(3) 0.2191(3) 0.2785(2) 0.0443(10) Uani 1 1 d D . . C5 C 1.1564(3) 0.2737(2) 0.3393(2) 0.0412(9) Uani 1 1 d D A . C6 C 0.7807(3) 0.3877(2) 0.14152(18) 0.0266(7) Uani 1 1 d . . . C7 C 0.7160(4) 0.3796(3) 0.06402(19) 0.0354(8) Uani 1 1 d . . . C8 C 0.7174(4) 0.4692(3) 0.0189(2) 0.0427(10) Uani 1 1 d . . . C9 C 0.8368(3) 0.0554(2) 0.12259(17) 0.0220(6) Uani 1 1 d . . . C10 C 0.7253(3) -0.0002(2) 0.11318(16) 0.0233(6) Uani 1 1 d . . . C11 C 0.6759(3) -0.0284(2) 0.04582(19) 0.0288(7) Uani 1 1 d . . . C12 C 0.7365(3) -0.0005(2) -0.01433(17) 0.0285(7) Uani 1 1 d . . . C13 C 0.8461(3) 0.0567(2) -0.00665(18) 0.0281(7) Uani 1 1 d . . . C14 C 0.8947(3) 0.0838(2) 0.06085(17) 0.0245(6) Uani 1 1 d . . . C15 C 0.5968(3) 0.2429(2) 0.26613(16) 0.0195(6) Uani 1 1 d . . . C16 C 0.5327(3) 0.1689(2) 0.22939(16) 0.0232(6) Uani 1 1 d . . . C17 C 0.4695(3) 0.0993(2) 0.26535(18) 0.0253(7) Uani 1 1 d . . . C18 C 0.4681(3) 0.1017(2) 0.33901(18) 0.0260(7) Uani 1 1 d . . . C19 C 0.5300(3) 0.1744(2) 0.37654(17) 0.0251(7) Uani 1 1 d . . . C20 C 0.5926(3) 0.2437(2) 0.34074(17) 0.0224(6) Uani 1 1 d . . . C21 C 1.1909(4) -0.1545(3) 0.3624(2) 0.0379(9) Uani 1 1 d . . . C22 C 1.2552(5) -0.2130(3) 0.4188(2) 0.0585(13) Uani 1 1 d . . . H22A H 1.2085 -0.2070 0.4628 0.088 Uiso 1 1 calc R . . H22B H 1.3467 -0.1928 0.4282 0.088 Uiso 1 1 calc R . . H22C H 1.2534 -0.2785 0.4031 0.088 Uiso 1 1 calc R . . F1 F 0.88349(17) 0.26708(13) 0.31390(10) 0.0273(4) Uani 1 1 d . . . F2 F 0.9375(3) 0.12306(14) 0.33483(11) 0.0487(6) Uani 1 1 d . . . F3 F 1.1044(3) 0.2537(4) 0.21783(17) 0.0577(15) Uani 0.725(8) 1 d PD A 1 F4 F 1.1542(3) 0.1313(2) 0.2863(3) 0.0552(16) Uani 0.725(8) 1 d PD A 1 F4A F 1.1604(6) 0.1668(5) 0.2382(4) 0.026(2) Uiso 0.275(8) 1 d PD A 2 F3A F 1.0730(10) 0.3016(6) 0.2303(5) 0.043(3) Uiso 0.275(8) 1 d PD A 2 F5 F 1.1104(3) 0.36198(19) 0.3351(2) 0.0462(11) Uani 0.760(6) 1 d PD A 1 F6 F 1.1181(4) 0.2493(3) 0.40513(19) 0.0740(16) Uani 0.760(6) 1 d PD A 1 F7 F 1.2818(3) 0.2764(3) 0.3366(4) 0.089(2) Uani 0.760(6) 1 d PD A 1 F6A F 1.1986(8) 0.2011(5) 0.3819(4) 0.028(2) Uiso 0.240(6) 1 d PD A 2 F5A F 1.1005(11) 0.3335(9) 0.3755(7) 0.059(4) Uiso 0.240(6) 1 d PD A 2 F7A F 1.2750(9) 0.3047(8) 0.3186(6) 0.030(3) Uiso 0.240(6) 1 d PD A 2 F8 F 0.7446(2) 0.47044(13) 0.16912(11) 0.0337(5) Uani 1 1 d . . . F9 F 0.91246(19) 0.39133(14) 0.13700(12) 0.0378(5) Uani 1 1 d . . . F10 F 0.5898(2) 0.3532(2) 0.06695(13) 0.0648(8) Uani 1 1 d . . . F11 F 0.7782(3) 0.31281(15) 0.02832(12) 0.0509(6) Uani 1 1 d . . . F12 F 0.6398(4) 0.5337(2) 0.04355(15) 0.0887(12) Uani 1 1 d . . . F13 F 0.8380(3) 0.50222(18) 0.01794(13) 0.0590(7) Uani 1 1 d . . . F14 F 0.6731(3) 0.45086(18) -0.04842(12) 0.0544(6) Uani 1 1 d . . . F15 F 0.66391(18) -0.02842(13) 0.17110(10) 0.0304(4) Uani 1 1 d . . . F16 F 0.5698(2) -0.08438(15) 0.03889(11) 0.0396(5) Uani 1 1 d . . . F17 F 0.6912(2) -0.02944(15) -0.07940(11) 0.0409(5) Uani 1 1 d . . . F18 F 0.9054(2) 0.08464(15) -0.06532(11) 0.0388(5) Uani 1 1 d . . . F19 F 1.00313(18) 0.13729(14) 0.06695(10) 0.0325(4) Uani 1 1 d . . . F20 F 0.52838(19) 0.16668(13) 0.15740(10) 0.0304(4) Uani 1 1 d . . . F21 F 0.4066(2) 0.03072(14) 0.22842(11) 0.0366(5) Uani 1 1 d . . . F22 F 0.40393(19) 0.03575(14) 0.37359(11) 0.0351(5) Uani 1 1 d . . . F23 F 0.5260(2) 0.17856(15) 0.44843(10) 0.0343(5) Uani 1 1 d . . . F24 F 0.64818(18) 0.31448(13) 0.37882(10) 0.0290(4) Uani 1 1 d . . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Ag 0.02881(14) 0.01732(13) 0.03085(15) 0.00128(9) -0.00473(10) 0.00200(9) N1 0.0227(13) 0.0189(13) 0.0221(13) -0.0001(10) -0.0025(10) -0.0016(10) N2 0.0211(13) 0.0193(13) 0.0260(13) 0.0012(10) -0.0010(10) 0.0007(10) N3 0.0208(13) 0.0170(12) 0.0265(13) 0.0023(10) -0.0013(10) -0.0007(10) N4 0.0256(15) 0.0285(16) 0.054(2) -0.0008(14) -0.0111(14) 0.0023(12) C1 0.0165(14) 0.0190(15) 0.0263(15) 0.0019(12) 0.0023(12) -0.0038(11) C2 0.0205(15) 0.0191(15) 0.0237(15) 0.0004(12) -0.0037(12) -0.0018(12) C3 0.0291(17) 0.0167(15) 0.0273(16) -0.0014(12) -0.0031(13) 0.0025(12) C4 0.0197(17) 0.050(2) 0.062(3) -0.031(2) -0.0055(17) 0.0048(16) C5 0.040(2) 0.0307(19) 0.050(2) -0.0024(17) -0.0167(18) -0.0012(16) C6 0.0247(16) 0.0211(16) 0.0343(18) 0.0027(13) 0.0046(13) -0.0001(12) C7 0.037(2) 0.039(2) 0.0307(18) 0.0088(15) 0.0041(15) -0.0067(16) C8 0.062(3) 0.040(2) 0.0273(19) 0.0088(16) 0.0119(18) 0.0074(19) C9 0.0205(15) 0.0159(14) 0.0293(16) -0.0003(12) -0.0017(12) 0.0022(11) C10 0.0250(16) 0.0213(15) 0.0232(15) 0.0031(12) -0.0023(12) 0.0011(12) C11 0.0247(16) 0.0189(15) 0.0412(19) 0.0020(14) -0.0096(14) -0.0024(12) C12 0.0354(18) 0.0238(16) 0.0249(16) -0.0024(13) -0.0093(13) 0.0040(14) C13 0.0335(18) 0.0242(16) 0.0268(16) 0.0035(13) 0.0044(13) 0.0041(13) C14 0.0219(15) 0.0206(15) 0.0307(17) 0.0005(13) -0.0009(12) -0.0009(12) C15 0.0168(14) 0.0199(14) 0.0217(14) 0.0033(12) -0.0008(11) 0.0024(11) C16 0.0226(15) 0.0258(16) 0.0207(15) 0.0011(12) -0.0029(12) 0.0012(12) C17 0.0192(15) 0.0221(16) 0.0342(17) -0.0016(13) -0.0006(13) -0.0033(12) C18 0.0184(15) 0.0237(16) 0.0366(18) 0.0083(14) 0.0070(13) 0.0010(12) C19 0.0201(15) 0.0307(17) 0.0247(16) 0.0027(13) 0.0042(12) 0.0069(13) C20 0.0169(14) 0.0209(15) 0.0293(16) -0.0023(12) 0.0003(12) 0.0024(12) C21 0.0311(19) 0.034(2) 0.047(2) -0.0113(17) -0.0099(16) 0.0102(16) C22 0.068(3) 0.063(3) 0.041(2) -0.009(2) -0.021(2) 0.035(2) F1 0.0224(9) 0.0302(10) 0.0290(10) -0.0075(8) -0.0005(7) 0.0042(7) F2 0.0864(18) 0.0247(11) 0.0312(11) 0.0072(9) -0.0243(11) -0.0093(11) F3 0.0308(19) 0.106(4) 0.0378(19) -0.019(2) 0.0136(14) -0.036(2) F4 0.0268(16) 0.0321(19) 0.104(4) -0.031(2) -0.0152(17) 0.0101(13) F5 0.0290(15) 0.0194(14) 0.089(3) -0.0163(16) -0.0057(15) -0.0004(11) F6 0.103(3) 0.058(2) 0.054(2) -0.0015(18) -0.046(2) -0.013(2) F7 0.0243(18) 0.058(3) 0.177(6) -0.063(3) -0.045(2) 0.0180(17) F8 0.0425(12) 0.0185(9) 0.0408(11) 0.0033(8) 0.0091(9) 0.0000(8) F9 0.0264(10) 0.0329(11) 0.0551(13) 0.0048(10) 0.0089(9) -0.0072(8) F10 0.0377(13) 0.113(2) 0.0420(13) 0.0376(14) -0.0109(10) -0.0253(14) F11 0.0864(19) 0.0308(12) 0.0351(12) -0.0009(10) 0.0017(12) 0.0008(12) F12 0.149(3) 0.075(2) 0.0459(16) 0.0249(14) 0.0310(18) 0.070(2) F13 0.087(2) 0.0501(15) 0.0405(13) 0.0063(11) 0.0107(13) -0.0321(14) F14 0.0699(17) 0.0594(16) 0.0335(12) 0.0169(11) 0.0020(11) -0.0041(13) F15 0.0281(10) 0.0324(10) 0.0303(10) 0.0069(8) -0.0006(8) -0.0077(8) F16 0.0352(11) 0.0369(12) 0.0443(12) 0.0041(9) -0.0149(9) -0.0161(9) F17 0.0538(14) 0.0375(12) 0.0290(11) -0.0054(9) -0.0140(9) 0.0000(10) F18 0.0447(12) 0.0440(13) 0.0282(10) 0.0041(9) 0.0065(9) 0.0005(10) F19 0.0285(10) 0.0329(11) 0.0362(11) 0.0004(9) 0.0029(8) -0.0100(8) F20 0.0343(10) 0.0318(10) 0.0246(9) -0.0008(8) -0.0024(8) -0.0079(8) F21 0.0364(11) 0.0313(11) 0.0419(12) -0.0045(9) 0.0026(9) -0.0154(9) F22 0.0311(10) 0.0320(11) 0.0435(12) 0.0109(9) 0.0125(9) -0.0043(8) F23 0.0358(11) 0.0447(12) 0.0232(10) 0.0037(8) 0.0070(8) 0.0002(9) F24 0.0290(10) 0.0290(10) 0.0290(10) -0.0071(8) 0.0025(8) -0.0022(8) _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 N4 2.189(3) . ? Ag N1 2.191(3) . ? Ag N3 2.436(3) 2_645 ? N1 C1 1.319(4) . ? N1 C9 1.420(4) . ? N2 C1 1.306(4) . ? N2 C2 1.328(4) . ? N3 C2 1.296(4) . ? N3 C15 1.413(4) . ? N3 Ag 2.436(3) 2_655 ? N4 C21 1.135(5) . ? C1 C3 1.537(4) . ? C2 C6 1.536(4) . ? C3 F2 1.346(4) . ? C3 F1 1.350(4) . ? C3 C4 1.547(5) . ? C4 F3 1.256(5) . ? C4 F4A 1.322(6) . ? C4 F4 1.429(4) . ? C4 F3A 1.484(7) . ? C4 C5 1.510(5) . ? C5 F5A 1.250(8) . ? C5 F7 1.282(5) . ? C5 F5 1.346(4) . ? C5 F6 1.358(5) . ? C5 F6A 1.358(7) . ? C5 F7A 1.366(8) . ? C6 F8 1.350(4) . ? C6 F9 1.350(4) . ? C6 C7 1.551(5) . ? C7 F10 1.344(4) . ? C7 F11 1.346(4) . ? C7 C8 1.532(5) . ? C8 F13 1.316(5) . ? C8 F12 1.317(5) . ? C8 F14 1.330(5) . ? C9 C10 1.387(4) . ? C9 C14 1.388(4) . ? C10 F15 1.345(4) . ? C10 C11 1.380(5) . ? C11 F16 1.343(4) . ? C11 C12 1.375(5) . ? C12 F17 1.334(4) . ? C12 C13 1.382(5) . ? C13 F18 1.345(4) . ? C13 C14 1.376(5) . ? C14 F19 1.341(4) . ? C15 C20 1.394(4) . ? C15 C16 1.398(4) . ? C16 F20 1.339(4) . ? C16 C17 1.382(5) . ? C17 F21 1.336(4) . ? C17 C18 1.374(5) . ? C18 F22 1.337(4) . ? C18 C19 1.380(5) . ? C19 F23 1.344(4) . ? C19 C20 1.375(4) . ? C20 F24 1.338(4) . ? C21 C22 1.462(5) . ? C22 H22A 0.9800 . ? C22 H22B 0.9800 . ? C22 H22C 0.9800 . ? 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 N4 Ag N1 154.28(10) . . ? N4 Ag N3 86.24(10) . 2_645 ? N1 Ag N3 119.24(9) . 2_645 ? C1 N1 C9 114.7(2) . . ? C1 N1 Ag 130.0(2) . . ? C9 N1 Ag 114.92(18) . . ? C1 N2 C2 133.2(3) . . ? C2 N3 C15 118.1(3) . . ? C2 N3 Ag 131.2(2) . 2_655 ? C15 N3 Ag 110.53(18) . 2_655 ? C21 N4 Ag 160.4(3) . . ? N2 C1 N1 124.7(3) . . ? N2 C1 C3 119.6(3) . . ? N1 C1 C3 115.1(3) . . ? N3 C2 N2 131.8(3) . . ? N3 C2 C6 115.6(3) . . ? N2 C2 C6 111.8(3) . . ? F2 C3 F1 106.4(3) . . ? F2 C3 C1 111.8(2) . . ? F1 C3 C1 110.7(2) . . ? F2 C3 C4 108.5(3) . . ? F1 C3 C4 106.5(2) . . ? C1 C3 C4 112.6(3) . . ? F3 C4 F4A 66.1(4) . . ? F3 C4 F4 110.1(4) . . ? F4A C4 F4 44.0(3) . . ? F3 C4 F3A 32.5(4) . . ? F4A C4 F3A 98.2(6) . . ? F4 C4 F3A 141.9(6) . . ? F3 C4 C5 112.7(4) . . ? F4A C4 C5 117.9(4) . . ? F4 C4 C5 100.6(3) . . ? F3A C4 C5 93.7(5) . . ? F3 C4 C3 111.6(3) . . ? F4A C4 C3 119.1(4) . . ? F4 C4 C3 102.9(3) . . ? F3A C4 C3 101.3(5) . . ? C5 C4 C3 117.6(3) . . ? F5A C5 F7 119.4(7) . . ? F5A C5 F5 38.9(6) . . ? F7 C5 F5 108.2(4) . . ? F5A C5 F6 61.2(7) . . ? F7 C5 F6 113.0(4) . . ? F5 C5 F6 100.0(4) . . ? F5A C5 F6A 110.1(8) . . ? F7 C5 F6A 76.7(5) . . ? F5 C5 F6A 147.6(5) . . ? F6 C5 F6A 51.3(4) . . ? F5A C5 F7A 112.0(8) . . ? F7 C5 F7A 22.7(5) . . ? F5 C5 F7A 89.4(5) . . ? F6 C5 F7A 130.7(6) . . ? F6A C5 F7A 99.3(6) . . ? F5A C5 C4 123.6(6) . . ? F7 C5 C4 113.6(4) . . ? F5 C5 C4 107.4(3) . . ? F6 C5 C4 113.5(3) . . ? F6A C5 C4 99.0(4) . . ? F7A C5 C4 109.3(6) . . ? F8 C6 F9 106.7(3) . . ? F8 C6 C2 111.6(3) . . ? F9 C6 C2 110.0(3) . . ? F8 C6 C7 108.1(3) . . ? F9 C6 C7 107.8(3) . . ? C2 C6 C7 112.4(3) . . ? F10 C7 F11 107.7(3) . . ? F10 C7 C8 107.6(3) . . ? F11 C7 C8 107.4(3) . . ? F10 C7 C6 109.3(3) . . ? F11 C7 C6 109.2(3) . . ? C8 C7 C6 115.4(3) . . ? F13 C8 F12 109.6(4) . . ? F13 C8 F14 108.4(3) . . ? F12 C8 F14 107.1(4) . . ? F13 C8 C7 110.5(3) . . ? F12 C8 C7 111.4(3) . . ? F14 C8 C7 109.7(3) . . ? C10 C9 C14 116.9(3) . . ? C10 C9 N1 121.3(3) . . ? C14 C9 N1 121.7(3) . . ? F15 C10 C11 118.8(3) . . ? F15 C10 C9 119.4(3) . . ? C11 C10 C9 121.8(3) . . ? F16 C11 C12 119.8(3) . . ? F16 C11 C10 120.2(3) . . ? C12 C11 C10 120.0(3) . . ? F17 C12 C11 120.3(3) . . ? F17 C12 C13 120.3(3) . . ? C11 C12 C13 119.4(3) . . ? F18 C13 C14 120.4(3) . . ? F18 C13 C12 119.7(3) . . ? C14 C13 C12 119.9(3) . . ? F19 C14 C13 118.8(3) . . ? F19 C14 C9 119.3(3) . . ? C13 C14 C9 121.9(3) . . ? C20 C15 C16 116.7(3) . . ? C20 C15 N3 121.0(3) . . ? C16 C15 N3 121.7(3) . . ? F20 C16 C17 118.9(3) . . ? F20 C16 C15 119.4(3) . . ? C17 C16 C15 121.6(3) . . ? F21 C17 C18 119.7(3) . . ? F21 C17 C16 120.1(3) . . ? C18 C17 C16 120.2(3) . . ? F22 C18 C17 120.2(3) . . ? F22 C18 C19 120.5(3) . . ? C17 C18 C19 119.3(3) . . ? F23 C19 C20 119.8(3) . . ? F23 C19 C18 119.7(3) . . ? C20 C19 C18 120.5(3) . . ? F24 C20 C19 118.7(3) . . ? F24 C20 C15 119.6(3) . . ? C19 C20 C15 121.6(3) . . ? N4 C21 C22 179.4(5) . . ? C21 C22 H22A 109.5 . . ? C21 C22 H22B 109.5 . . ? H22A C22 H22B 109.5 . . ? C21 C22 H22C 109.5 . . ? H22A C22 H22C 109.5 . . ? H22B C22 H22C 109.5 . . ? _diffrn_measured_fraction_theta_max 0.990 _diffrn_reflns_theta_full 26.00 _diffrn_measured_fraction_theta_full 0.990 _refine_diff_density_max 0.840 _refine_diff_density_min -0.677 _refine_diff_density_rms 0.079 #===END data_dias345a _database_code_depnum_ccdc_archive 'CCDC 812159' #TrackingRef '- TAPAg-all.cif' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common {[N{(C3F7)C(2,6-Cl2C6H3)N}2]AgNCCH3}n _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C22 H9 Ag Cl4 F14 N4' _chemical_formula_weight 845.00 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' F F 0.0171 0.0103 '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 Monoclinic _symmetry_space_group_name_H-M P2(1)/c loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y-1/2, z-1/2' _cell_length_a 20.1753(12) _cell_length_b 16.8846(10) _cell_length_c 18.9949(11) _cell_angle_alpha 90.00 _cell_angle_beta 116.350(1) _cell_angle_gamma 90.00 _cell_volume 5798.3(6) _cell_formula_units_Z 8 _cell_measurement_temperature 100(2) _cell_measurement_reflns_used 9848 _cell_measurement_theta_min 2.31 _cell_measurement_theta_max 28.24 _exptl_crystal_description blocks _exptl_crystal_colour colorless _exptl_crystal_size_max 0.28 _exptl_crystal_size_mid 0.23 _exptl_crystal_size_min 0.08 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.936 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 3280 _exptl_absorpt_coefficient_mu 1.177 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.7318 _exptl_absorpt_correction_T_max 0.9086 _exptl_absorpt_process_details SADABS _exptl_special_details ; ? ; _diffrn_ambient_temperature 100(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 'CCD area detector' _diffrn_measurement_method 'phi and omega scans' _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 40248 _diffrn_reflns_av_R_equivalents 0.0355 _diffrn_reflns_av_sigmaI/netI 0.0359 _diffrn_reflns_limit_h_min -24 _diffrn_reflns_limit_h_max 24 _diffrn_reflns_limit_k_min -20 _diffrn_reflns_limit_k_max 20 _diffrn_reflns_limit_l_min -22 _diffrn_reflns_limit_l_max 23 _diffrn_reflns_theta_min 1.70 _diffrn_reflns_theta_max 26.00 _reflns_number_total 11119 _reflns_number_gt 9010 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Bruker SMART' _computing_cell_refinement 'Bruker SMART' _computing_data_reduction 'Bruker SAINT' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'Bruker SHELXTL' _computing_publication_material 'Bruker SHELXTL' _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^)+(0.0650P)^2^+9.0254P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment constr _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 11119 _refine_ls_number_parameters 813 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0572 _refine_ls_R_factor_gt 0.0451 _refine_ls_wR_factor_ref 0.1212 _refine_ls_wR_factor_gt 0.1113 _refine_ls_goodness_of_fit_ref 1.039 _refine_ls_restrained_S_all 1.039 _refine_ls_shift/su_max 0.002 _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 0.491087(17) 1.091638(17) 0.312387(18) 0.02580(10) Uani 1 1 d . . . Ag2 Ag 0.022251(17) 0.571001(17) 0.200651(18) 0.02740(10) Uani 1 1 d . . . Cl1 Cl 0.66959(6) 0.98916(6) 0.36877(6) 0.0317(2) Uani 1 1 d . . . Cl2 Cl 0.43231(6) 1.00487(6) 0.08460(6) 0.0315(2) Uani 1 1 d . . . Cl3 Cl 0.59596(9) 0.78722(9) 0.10114(10) 0.0641(4) Uani 1 1 d . . . Cl4 Cl 0.34403(7) 0.70180(7) 0.11203(7) 0.0467(3) Uani 1 1 d . . . Cl5 Cl 0.17293(6) 0.66560(6) 0.27177(7) 0.0384(3) Uani 1 1 d . . . Cl6 Cl -0.06652(6) 0.78476(6) 0.02479(6) 0.0378(3) Uani 1 1 d . . . Cl7 Cl 0.02508(7) 0.99709(7) 0.11784(7) 0.0426(3) Uani 1 1 d . . . Cl8 Cl -0.18761(6) 0.93216(7) 0.20760(7) 0.0383(3) Uani 1 1 d . . . N1 N 0.50691(17) 0.98371(18) 0.25884(18) 0.0204(7) Uani 1 1 d . . . N2 N 0.50144(18) 0.85398(18) 0.21406(18) 0.0221(7) Uani 1 1 d . . . N3 N 0.50618(19) 0.72315(19) 0.1782(2) 0.0264(7) Uani 1 1 d . . . N4 N 0.4741(4) 1.0807(3) 0.4267(3) 0.0705(17) Uani 1 1 d . . . N5 N 0.01251(17) 0.70094(19) 0.1820(2) 0.0270(7) Uani 1 1 d . . . N6 N -0.00922(19) 0.83248(18) 0.20575(19) 0.0267(7) Uani 1 1 d . . . N7 N -0.03210(18) 0.96002(18) 0.23573(18) 0.0242(7) Uani 1 1 d . . . N8 N 0.0687(3) 0.5418(3) 0.0994(3) 0.0667(14) Uani 1 1 d . . . C1 C 0.4850(2) 0.9101(2) 0.2524(2) 0.0191(8) Uani 1 1 d . . . C2 C 0.5185(2) 0.7785(2) 0.2304(2) 0.0210(8) Uani 1 1 d . . . C3 C 0.4262(2) 0.8932(2) 0.2820(2) 0.0227(8) Uani 1 1 d . . . C4 C 0.3476(2) 0.9249(2) 0.2269(2) 0.0237(8) Uani 1 1 d . . . C5 C 0.2896(2) 0.9174(3) 0.2583(3) 0.0322(10) Uani 1 1 d . . . C6 C 0.5664(2) 0.7529(2) 0.3158(2) 0.0276(9) Uani 1 1 d . . . C7 C 0.6478(2) 0.7374(2) 0.3343(3) 0.0349(10) Uani 1 1 d . . . C8 C 0.7028(3) 0.7312(3) 0.4224(3) 0.0488(13) Uani 1 1 d . . . C9 C 0.5554(2) 1.0002(2) 0.2237(2) 0.0214(8) Uani 1 1 d . . . C10 C 0.6315(2) 1.0083(2) 0.2686(2) 0.0257(8) Uani 1 1 d . . . C11 C 0.6777(2) 1.0310(2) 0.2357(3) 0.0324(10) Uani 1 1 d . . . H11 H 0.7292 1.0379 0.2678 0.039 Uiso 1 1 calc R . . C12 C 0.6481(3) 1.0435(3) 0.1563(3) 0.0361(10) Uani 1 1 d . . . H12 H 0.6796 1.0585 0.1335 0.043 Uiso 1 1 calc R . . C13 C 0.5726(2) 1.0345(2) 0.1085(3) 0.0314(9) Uani 1 1 d . . . H13 H 0.5527 1.0424 0.0534 0.038 Uiso 1 1 calc R . . C14 C 0.5274(2) 1.0140(2) 0.1425(2) 0.0258(8) Uani 1 1 d . . . C15 C 0.4661(3) 0.7462(2) 0.0986(2) 0.0321(10) Uani 1 1 d . . . C16 C 0.5016(3) 0.7729(3) 0.0546(3) 0.0473(13) Uani 1 1 d . . . C17 C 0.4606(4) 0.7854(3) -0.0268(3) 0.0612(18) Uani 1 1 d . . . H17 H 0.4854 0.8022 -0.0566 0.073 Uiso 1 1 calc R . . C18 C 0.3864(4) 0.7736(3) -0.0633(3) 0.0652(19) Uani 1 1 d . . . H18 H 0.3598 0.7824 -0.1183 0.078 Uiso 1 1 calc R . . C19 C 0.3493(4) 0.7493(3) -0.0217(3) 0.0589(17) Uani 1 1 d . . . H19 H 0.2973 0.7414 -0.0472 0.071 Uiso 1 1 calc R . . C20 C 0.3897(3) 0.7363(2) 0.0589(3) 0.0390(11) Uani 1 1 d . . . C21 C 0.4362(4) 1.0726(3) 0.4573(3) 0.0564(15) Uani 1 1 d . . . C22 C 0.3910(3) 1.0617(4) 0.4937(3) 0.0684(18) Uani 1 1 d . . . H22A H 0.3394 1.0578 0.4539 0.103 Uiso 1 1 calc R . . H22B H 0.3964 1.1067 0.5284 0.103 Uiso 1 1 calc R . . H22C H 0.4051 1.0128 0.5247 0.103 Uiso 1 1 calc R . . C23 C -0.0146(2) 0.7546(2) 0.2112(2) 0.0258(9) Uani 1 1 d . . . C24 C -0.0012(2) 0.8911(2) 0.2549(2) 0.0235(8) Uani 1 1 d . . . C25 C -0.0657(2) 0.7232(2) 0.2457(3) 0.0298(9) Uani 1 1 d . . . C26 C -0.1432(2) 0.6989(2) 0.1824(3) 0.0363(11) Uani 1 1 d . . . C27 C -0.2001(3) 0.6759(3) 0.2124(4) 0.0504(13) Uani 1 1 d . . . C28 C 0.0585(2) 0.8821(2) 0.3401(2) 0.0265(9) Uani 1 1 d . . . C29 C 0.1360(2) 0.9091(2) 0.3528(2) 0.0273(9) Uani 1 1 d . . . C30 C 0.1920(3) 0.9232(3) 0.4380(3) 0.0481(13) Uani 1 1 d . . . C31 C 0.0572(2) 0.7293(2) 0.1467(3) 0.0291(9) Uani 1 1 d . . . C32 C 0.1329(2) 0.7139(2) 0.1813(3) 0.0327(10) Uani 1 1 d . . . C33 C 0.1778(3) 0.7336(3) 0.1454(3) 0.0414(11) Uani 1 1 d . . . H33 H 0.2290 0.7206 0.1697 0.050 Uiso 1 1 calc R . . C34 C 0.1468(3) 0.7724(3) 0.0741(3) 0.0473(13) Uani 1 1 d . . . H34 H 0.1772 0.7878 0.0499 0.057 Uiso 1 1 calc R . . C35 C 0.0718(3) 0.7891(3) 0.0373(3) 0.0409(11) Uani 1 1 d . . . H35 H 0.0506 0.8157 -0.0119 0.049 Uiso 1 1 calc R . . C36 C 0.0275(2) 0.7665(2) 0.0732(3) 0.0316(9) Uani 1 1 d . . . C37 C -0.0862(2) 0.9684(2) 0.1552(2) 0.0275(9) Uani 1 1 d . . . C38 C -0.0679(3) 0.9887(2) 0.0956(3) 0.0353(10) Uani 1 1 d . . . C39 C -0.1215(3) 1.0017(3) 0.0198(3) 0.0473(13) Uani 1 1 d . . . H39 H -0.1074 1.0168 -0.0198 0.057 Uiso 1 1 calc R . . C40 C -0.1945(3) 0.9931(3) 0.0014(3) 0.0555(15) Uani 1 1 d . . . H40 H -0.2309 1.0019 -0.0510 0.067 Uiso 1 1 calc R . . C41 C -0.2159(3) 0.9715(3) 0.0591(3) 0.0469(13) Uani 1 1 d . . . H41 H -0.2667 0.9649 0.0466 0.056 Uiso 1 1 calc R . . C42 C -0.1613(2) 0.9596(2) 0.1354(3) 0.0336(10) Uani 1 1 d . . . C43 C 0.0882(4) 0.4843(4) 0.0812(4) 0.0618(16) Uani 1 1 d . . . C44 C 0.1084(5) 0.4096(4) 0.0607(5) 0.087(2) Uani 1 1 d . . . H44A H 0.1025 0.3679 0.0934 0.131 Uiso 1 1 calc R . . H44B H 0.1600 0.4115 0.0695 0.131 Uiso 1 1 calc R . . H44C H 0.0764 0.3983 0.0052 0.131 Uiso 1 1 calc R . . F1 F 0.44703(12) 0.92458(13) 0.35441(13) 0.0264(5) Uani 1 1 d . . . F2 F 0.41867(12) 0.81382(12) 0.28768(13) 0.0254(5) Uani 1 1 d . . . F3 F 0.32319(13) 0.88539(14) 0.15876(13) 0.0319(5) Uani 1 1 d . . . F4 F 0.35141(13) 1.00245(13) 0.21175(15) 0.0340(6) Uani 1 1 d . . . F5 F 0.30448(14) 0.96740(18) 0.31746(17) 0.0498(7) Uani 1 1 d . . . F6 F 0.22372(13) 0.93631(16) 0.20160(16) 0.0412(6) Uani 1 1 d . . . F7 F 0.28651(14) 0.84517(16) 0.28240(17) 0.0434(7) Uani 1 1 d . . . F8 F 0.56744(12) 0.80961(13) 0.36692(13) 0.0277(5) Uani 1 1 d . . . F9 F 0.53928(12) 0.68592(13) 0.33315(13) 0.0294(5) Uani 1 1 d . . . F10 F 0.65319(14) 0.66943(15) 0.29983(19) 0.0497(7) Uani 1 1 d . . . F11 F 0.67112(13) 0.79730(15) 0.30354(17) 0.0412(6) Uani 1 1 d . . . F12 F 0.71461(16) 0.80190(18) 0.45731(18) 0.0585(8) Uani 1 1 d . . . F13 F 0.67758(17) 0.6830(2) 0.45943(19) 0.0676(10) Uani 1 1 d . . . F14 F 0.76693(16) 0.7044(2) 0.4291(2) 0.0741(11) Uani 1 1 d . . . F15 F -0.07735(12) 0.77944(14) 0.29010(14) 0.0316(5) Uani 1 1 d . . . F16 F -0.03503(13) 0.66047(14) 0.29313(15) 0.0371(6) Uani 1 1 d . . . F17 F -0.17167(13) 0.75964(15) 0.13197(16) 0.0419(6) Uani 1 1 d . . . F18 F -0.13666(14) 0.63653(15) 0.14152(18) 0.0487(7) Uani 1 1 d . . . F19 F -0.17461(18) 0.6189(2) 0.2648(2) 0.0730(10) Uani 1 1 d . . . F20 F -0.26157(16) 0.6500(2) 0.1522(2) 0.0704(10) Uani 1 1 d . . . F21 F -0.21855(16) 0.73680(19) 0.2430(2) 0.0620(9) Uani 1 1 d . . . F22 F 0.04034(14) 0.92429(16) 0.38985(14) 0.0391(6) Uani 1 1 d . . . F23 F 0.06542(13) 0.80567(14) 0.36367(15) 0.0365(6) Uani 1 1 d . . . F24 F 0.16394(15) 0.85412(18) 0.32264(19) 0.0547(8) Uani 1 1 d . . . F25 F 0.13169(15) 0.97613(17) 0.31274(18) 0.0532(8) Uani 1 1 d . . . F26 F 0.17716(19) 0.9955(2) 0.46170(19) 0.0679(10) Uani 1 1 d . . . F27 F 0.18901(16) 0.8726(2) 0.48608(17) 0.0612(9) Uani 1 1 d . . . F28 F 0.25982(14) 0.92799(18) 0.44430(17) 0.0497(7) Uani 1 1 d . . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Ag1 0.03808(19) 0.01517(15) 0.03008(18) -0.00222(12) 0.02050(14) -0.00139(12) Ag2 0.03349(18) 0.01745(16) 0.02931(18) 0.00232(12) 0.01216(14) 0.00236(12) Cl1 0.0289(5) 0.0347(5) 0.0282(5) 0.0012(4) 0.0097(4) -0.0024(4) Cl2 0.0353(5) 0.0344(5) 0.0227(5) 0.0010(4) 0.0112(4) 0.0003(4) Cl3 0.0782(10) 0.0555(8) 0.0920(11) 0.0305(8) 0.0679(9) 0.0223(7) Cl4 0.0405(6) 0.0406(6) 0.0434(7) -0.0008(5) 0.0047(5) -0.0132(5) Cl5 0.0289(5) 0.0336(6) 0.0460(6) -0.0016(5) 0.0104(5) 0.0050(4) Cl6 0.0403(6) 0.0307(5) 0.0349(6) 0.0004(4) 0.0099(5) 0.0037(5) Cl7 0.0585(7) 0.0384(6) 0.0391(6) -0.0034(5) 0.0290(6) -0.0089(5) Cl8 0.0263(5) 0.0406(6) 0.0451(6) -0.0059(5) 0.0132(5) 0.0044(4) N1 0.0235(16) 0.0187(15) 0.0208(16) 0.0004(13) 0.0114(13) -0.0007(13) N2 0.0299(17) 0.0161(15) 0.0235(17) 0.0004(13) 0.0147(14) 0.0011(13) N3 0.0367(19) 0.0173(16) 0.0303(19) 0.0000(14) 0.0194(16) 0.0016(14) N4 0.140(5) 0.034(2) 0.067(3) -0.010(2) 0.073(4) -0.022(3) N5 0.0222(17) 0.0191(16) 0.038(2) 0.0005(14) 0.0118(15) 0.0019(13) N6 0.0337(19) 0.0181(16) 0.0287(18) 0.0018(14) 0.0142(15) 0.0034(14) N7 0.0308(18) 0.0192(16) 0.0214(17) -0.0010(13) 0.0103(14) 0.0019(14) N8 0.096(4) 0.053(3) 0.069(3) -0.013(3) 0.052(3) -0.020(3) C1 0.0213(18) 0.0193(18) 0.0152(18) 0.0029(14) 0.0069(15) 0.0031(14) C2 0.0253(19) 0.0160(18) 0.026(2) 0.0028(15) 0.0157(16) 0.0013(15) C3 0.029(2) 0.0166(18) 0.023(2) 0.0007(15) 0.0122(17) -0.0027(15) C4 0.028(2) 0.0172(18) 0.024(2) -0.0018(15) 0.0097(17) 0.0016(15) C5 0.024(2) 0.033(2) 0.039(3) -0.0003(19) 0.0133(19) -0.0020(17) C6 0.031(2) 0.021(2) 0.031(2) 0.0030(17) 0.0125(18) 0.0002(16) C7 0.029(2) 0.020(2) 0.053(3) 0.0012(19) 0.016(2) 0.0037(17) C8 0.029(3) 0.039(3) 0.060(3) 0.005(3) 0.004(2) 0.003(2) C9 0.029(2) 0.0128(17) 0.027(2) -0.0022(15) 0.0173(17) 0.0000(15) C10 0.032(2) 0.0197(19) 0.029(2) -0.0014(16) 0.0161(18) 0.0012(16) C11 0.033(2) 0.028(2) 0.042(3) 0.0020(19) 0.022(2) -0.0008(18) C12 0.044(3) 0.030(2) 0.048(3) 0.002(2) 0.032(2) -0.001(2) C13 0.048(3) 0.024(2) 0.031(2) 0.0010(18) 0.025(2) 0.0002(19) C14 0.030(2) 0.0205(19) 0.029(2) 0.0004(16) 0.0156(18) 0.0013(16) C15 0.059(3) 0.0131(18) 0.029(2) 0.0013(16) 0.024(2) 0.0072(18) C16 0.086(4) 0.022(2) 0.058(3) 0.010(2) 0.053(3) 0.018(2) C17 0.128(6) 0.032(3) 0.051(3) 0.015(2) 0.064(4) 0.024(3) C18 0.118(6) 0.034(3) 0.030(3) 0.000(2) 0.020(3) 0.008(3) C19 0.092(4) 0.028(3) 0.031(3) -0.001(2) 0.004(3) -0.008(3) C20 0.061(3) 0.019(2) 0.030(2) -0.0023(18) 0.014(2) -0.005(2) C21 0.089(4) 0.039(3) 0.040(3) -0.006(2) 0.028(3) -0.017(3) C22 0.056(4) 0.107(5) 0.040(3) -0.018(3) 0.020(3) -0.029(4) C23 0.023(2) 0.0203(19) 0.029(2) 0.0024(16) 0.0073(17) 0.0025(16) C24 0.025(2) 0.0222(19) 0.025(2) 0.0024(16) 0.0124(16) 0.0007(16) C25 0.029(2) 0.0194(19) 0.040(2) 0.0009(18) 0.0141(19) 0.0040(16) C26 0.032(2) 0.022(2) 0.056(3) -0.006(2) 0.020(2) -0.0018(18) C27 0.034(3) 0.038(3) 0.080(4) -0.006(3) 0.026(3) -0.005(2) C28 0.030(2) 0.024(2) 0.027(2) 0.0045(17) 0.0148(18) 0.0052(17) C29 0.028(2) 0.023(2) 0.028(2) 0.0014(17) 0.0102(17) 0.0031(16) C30 0.026(2) 0.069(4) 0.041(3) 0.006(3) 0.008(2) -0.004(2) C31 0.034(2) 0.0171(19) 0.040(2) -0.0032(17) 0.0200(19) -0.0033(17) C32 0.036(2) 0.021(2) 0.041(3) -0.0084(18) 0.017(2) -0.0022(17) C33 0.035(3) 0.036(2) 0.061(3) -0.012(2) 0.029(2) -0.003(2) C34 0.061(3) 0.037(3) 0.064(4) -0.011(2) 0.046(3) -0.012(2) C35 0.056(3) 0.028(2) 0.044(3) -0.003(2) 0.027(2) -0.005(2) C36 0.036(2) 0.021(2) 0.036(2) -0.0038(18) 0.0148(19) -0.0016(17) C37 0.034(2) 0.0169(18) 0.024(2) -0.0004(16) 0.0062(17) 0.0050(16) C38 0.052(3) 0.021(2) 0.031(2) -0.0015(18) 0.017(2) 0.0046(19) C39 0.071(4) 0.036(3) 0.027(2) 0.005(2) 0.016(2) 0.012(2) C40 0.066(4) 0.048(3) 0.029(3) 0.003(2) 0.000(3) 0.021(3) C41 0.039(3) 0.038(3) 0.040(3) -0.008(2) -0.004(2) 0.013(2) C42 0.036(2) 0.024(2) 0.033(2) -0.0061(18) 0.0082(19) 0.0046(18) C43 0.074(4) 0.051(3) 0.075(4) -0.013(3) 0.046(4) -0.015(3) C44 0.112(6) 0.041(3) 0.140(7) -0.027(4) 0.084(6) -0.009(4) F1 0.0301(12) 0.0299(12) 0.0202(11) -0.0033(9) 0.0120(10) -0.0033(10) F2 0.0287(12) 0.0184(11) 0.0304(12) 0.0032(9) 0.0142(10) -0.0006(9) F3 0.0298(13) 0.0370(13) 0.0236(12) -0.0018(10) 0.0069(10) 0.0017(10) F4 0.0282(12) 0.0202(11) 0.0489(15) 0.0072(11) 0.0128(11) 0.0027(9) F5 0.0371(15) 0.0670(19) 0.0521(17) -0.0242(15) 0.0261(13) -0.0020(14) F6 0.0229(13) 0.0443(15) 0.0519(16) 0.0041(13) 0.0125(12) 0.0042(11) F7 0.0332(14) 0.0432(15) 0.0603(18) 0.0164(13) 0.0266(13) 0.0008(12) F8 0.0299(12) 0.0230(11) 0.0245(12) -0.0014(9) 0.0069(10) 0.0015(9) F9 0.0350(13) 0.0225(11) 0.0273(12) 0.0078(10) 0.0107(10) -0.0017(10) F10 0.0320(14) 0.0328(14) 0.080(2) -0.0138(14) 0.0207(14) 0.0072(11) F11 0.0311(13) 0.0343(14) 0.0613(18) -0.0019(13) 0.0233(13) -0.0034(11) F12 0.0428(16) 0.0507(18) 0.0552(19) -0.0031(15) -0.0025(14) -0.0025(14) F13 0.0480(18) 0.062(2) 0.062(2) 0.0286(17) -0.0033(15) -0.0017(15) F14 0.0274(15) 0.067(2) 0.100(3) 0.0007(19) 0.0029(16) 0.0130(15) F15 0.0280(12) 0.0309(13) 0.0383(14) -0.0029(11) 0.0168(11) 0.0005(10) F16 0.0366(14) 0.0274(13) 0.0525(16) 0.0132(11) 0.0244(12) 0.0070(11) F17 0.0316(14) 0.0355(14) 0.0454(16) -0.0038(12) 0.0052(12) 0.0043(11) F18 0.0372(15) 0.0338(14) 0.072(2) -0.0237(14) 0.0211(14) -0.0062(12) F19 0.056(2) 0.062(2) 0.117(3) 0.026(2) 0.052(2) -0.0003(17) F20 0.0359(16) 0.063(2) 0.109(3) -0.023(2) 0.0285(18) -0.0189(15) F21 0.0410(16) 0.0573(19) 0.101(3) -0.0199(18) 0.0433(18) -0.0060(14) F22 0.0334(14) 0.0599(17) 0.0227(12) -0.0009(12) 0.0112(11) 0.0171(12) F23 0.0293(13) 0.0326(13) 0.0391(14) 0.0156(11) 0.0075(11) -0.0007(10) F24 0.0425(16) 0.0609(19) 0.073(2) -0.0313(16) 0.0368(15) -0.0113(14) F25 0.0386(15) 0.0418(16) 0.0630(19) 0.0156(14) 0.0081(14) -0.0122(12) F26 0.069(2) 0.058(2) 0.0530(19) -0.0186(16) 0.0058(17) 0.0055(16) F27 0.0385(16) 0.085(2) 0.0424(17) 0.0287(16) 0.0020(13) -0.0087(15) F28 0.0272(14) 0.0640(19) 0.0489(17) 0.0060(14) 0.0087(12) -0.0055(13) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Ag1 N1 2.178(3) . ? Ag1 N3 2.227(3) 2_655 ? Ag1 N4 2.350(5) . ? Ag2 N7 2.190(3) 2_545 ? Ag2 N5 2.217(3) . ? Ag2 N8 2.535(5) . ? Cl1 C10 1.737(4) . ? Cl2 C14 1.743(4) . ? Cl3 C16 1.724(6) . ? Cl4 C20 1.742(5) . ? Cl5 C32 1.743(5) . ? Cl6 C36 1.729(4) . ? Cl7 C38 1.737(5) . ? Cl8 C42 1.738(5) . ? N1 C1 1.307(5) . ? N1 C9 1.435(5) . ? N2 C2 1.321(5) . ? N2 C1 1.324(5) . ? N3 C2 1.304(5) . ? N3 C15 1.416(5) . ? N3 Ag1 2.226(3) 2_645 ? N4 C21 1.158(8) . ? N5 C23 1.303(5) . ? N5 C31 1.424(5) . ? N6 C24 1.320(5) . ? N6 C23 1.327(5) . ? N7 C24 1.294(5) . ? N7 C37 1.438(5) . ? N7 Ag2 2.190(3) 2 ? N8 C43 1.156(7) . ? C1 C3 1.548(5) . ? C2 C6 1.536(5) . ? C3 F1 1.354(4) . ? C3 F2 1.358(4) . ? C3 C4 1.556(5) . ? C4 F3 1.341(4) . ? C4 F4 1.351(4) . ? C4 C5 1.537(6) . ? C5 F7 1.314(5) . ? C5 F6 1.326(5) . ? C5 F5 1.328(5) . ? C6 F8 1.358(5) . ? C6 F9 1.359(4) . ? C6 C7 1.543(6) . ? C7 F10 1.349(5) . ? C7 F11 1.352(5) . ? C7 C8 1.548(7) . ? C8 F13 1.316(6) . ? C8 F14 1.321(6) . ? C8 F12 1.335(6) . ? C9 C10 1.394(6) . ? C9 C14 1.406(6) . ? C10 C11 1.386(6) . ? C11 C12 1.369(6) . ? C11 H11 0.9500 . ? C12 C13 1.392(6) . ? C12 H12 0.9500 . ? C13 C14 1.376(6) . ? C13 H13 0.9500 . ? C15 C20 1.393(7) . ? C15 C16 1.394(7) . ? C16 C17 1.409(8) . ? C17 C18 1.357(9) . ? C17 H17 0.9500 . ? C18 C19 1.370(9) . ? C18 H18 0.9500 . ? C19 C20 1.396(7) . ? C19 H19 0.9500 . ? C21 C22 1.379(8) . ? C22 H22A 0.9800 . ? C22 H22B 0.9800 . ? C22 H22C 0.9800 . ? C23 C25 1.542(6) . ? C24 C28 1.536(5) . ? C25 F16 1.349(5) . ? C25 F15 1.358(5) . ? C25 C26 1.546(6) . ? C26 F17 1.346(5) . ? C26 F18 1.349(5) . ? C26 C27 1.540(7) . ? C27 F19 1.314(6) . ? C27 F21 1.314(6) . ? C27 F20 1.333(6) . ? C28 F23 1.352(5) . ? C28 F22 1.358(5) . ? C28 C29 1.543(6) . ? C29 F24 1.339(5) . ? C29 F25 1.345(5) . ? C29 C30 1.526(6) . ? C30 F27 1.272(6) . ? C30 F28 1.321(5) . ? C30 F26 1.378(6) . ? C31 C32 1.392(6) . ? C31 C36 1.399(6) . ? C32 C33 1.396(6) . ? C33 C34 1.380(7) . ? C33 H33 0.9500 . ? C34 C35 1.386(7) . ? C34 H34 0.9500 . ? C35 C36 1.397(6) . ? C35 H35 0.9500 . ? C37 C38 1.381(6) . ? C37 C42 1.397(6) . ? C38 C39 1.382(6) . ? C39 C40 1.361(8) . ? C39 H39 0.9500 . ? C40 C41 1.393(8) . ? C40 H40 0.9500 . ? C41 C42 1.392(6) . ? C41 H41 0.9500 . ? C43 C44 1.431(8) . ? C44 H44A 0.9800 . ? C44 H44B 0.9800 . ? C44 H44C 0.9800 . ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag N1 Ag1 N3 150.28(12) . 2_655 ? N1 Ag1 N4 118.52(14) . . ? N3 Ag1 N4 90.69(14) 2_655 . ? N7 Ag2 N5 156.17(13) 2_545 . ? N7 Ag2 N8 106.18(15) 2_545 . ? N5 Ag2 N8 96.17(15) . . ? C1 N1 C9 114.4(3) . . ? C1 N1 Ag1 136.5(3) . . ? C9 N1 Ag1 109.0(2) . . ? C2 N2 C1 131.6(3) . . ? C2 N3 C15 116.2(3) . . ? C2 N3 Ag1 131.6(3) . 2_645 ? C15 N3 Ag1 110.0(2) . 2_645 ? C21 N4 Ag1 150.9(6) . . ? C23 N5 C31 116.1(3) . . ? C23 N5 Ag2 130.1(3) . . ? C31 N5 Ag2 112.3(2) . . ? C24 N6 C23 132.5(4) . . ? C24 N7 C37 115.5(3) . . ? C24 N7 Ag2 134.4(3) . 2 ? C37 N7 Ag2 110.1(2) . 2 ? C43 N8 Ag2 132.9(5) . . ? N1 C1 N2 125.1(3) . . ? N1 C1 C3 115.1(3) . . ? N2 C1 C3 119.2(3) . . ? N3 C2 N2 124.8(4) . . ? N3 C2 C6 114.8(3) . . ? N2 C2 C6 119.7(3) . . ? F1 C3 F2 107.5(3) . . ? F1 C3 C1 110.7(3) . . ? F2 C3 C1 109.9(3) . . ? F1 C3 C4 108.3(3) . . ? F2 C3 C4 106.0(3) . . ? C1 C3 C4 114.1(3) . . ? F3 C4 F4 107.9(3) . . ? F3 C4 C5 108.5(3) . . ? F4 C4 C5 106.7(3) . . ? F3 C4 C3 107.9(3) . . ? F4 C4 C3 109.9(3) . . ? C5 C4 C3 115.8(3) . . ? F7 C5 F6 108.7(3) . . ? F7 C5 F5 108.9(4) . . ? F6 C5 F5 107.6(3) . . ? F7 C5 C4 111.9(3) . . ? F6 C5 C4 109.1(4) . . ? F5 C5 C4 110.5(3) . . ? F8 C6 F9 107.1(3) . . ? F8 C6 C2 111.1(3) . . ? F9 C6 C2 111.0(3) . . ? F8 C6 C7 106.2(3) . . ? F9 C6 C7 107.9(3) . . ? C2 C6 C7 113.3(3) . . ? F10 C7 F11 108.0(4) . . ? F10 C7 C6 109.9(3) . . ? F11 C7 C6 108.3(3) . . ? F10 C7 C8 107.1(4) . . ? F11 C7 C8 107.4(4) . . ? C6 C7 C8 115.9(4) . . ? F13 C8 F14 109.4(4) . . ? F13 C8 F12 108.3(5) . . ? F14 C8 F12 107.9(4) . . ? F13 C8 C7 111.0(4) . . ? F14 C8 C7 109.1(5) . . ? F12 C8 C7 111.1(4) . . ? C10 C9 C14 116.9(4) . . ? C10 C9 N1 121.8(3) . . ? C14 C9 N1 121.2(3) . . ? C11 C10 C9 122.0(4) . . ? C11 C10 Cl1 119.1(3) . . ? C9 C10 Cl1 118.9(3) . . ? C12 C11 C10 119.1(4) . . ? C12 C11 H11 120.4 . . ? C10 C11 H11 120.4 . . ? C11 C12 C13 121.2(4) . . ? C11 C12 H12 119.4 . . ? C13 C12 H12 119.4 . . ? C14 C13 C12 118.8(4) . . ? C14 C13 H13 120.6 . . ? C12 C13 H13 120.6 . . ? C13 C14 C9 121.9(4) . . ? C13 C14 Cl2 120.0(3) . . ? C9 C14 Cl2 118.1(3) . . ? C20 C15 C16 117.0(4) . . ? C20 C15 N3 121.0(4) . . ? C16 C15 N3 121.8(4) . . ? C15 C16 C17 119.9(6) . . ? C15 C16 Cl3 118.9(4) . . ? C17 C16 Cl3 121.2(4) . . ? C18 C17 C16 121.0(5) . . ? C18 C17 H17 119.5 . . ? C16 C17 H17 119.5 . . ? C17 C18 C19 120.7(5) . . ? C17 C18 H18 119.7 . . ? C19 C18 H18 119.7 . . ? C18 C19 C20 118.5(6) . . ? C18 C19 H19 120.7 . . ? C20 C19 H19 120.7 . . ? C15 C20 C19 122.8(5) . . ? C15 C20 Cl4 118.0(3) . . ? C19 C20 Cl4 119.1(4) . . ? N4 C21 C22 179.2(6) . . ? C21 C22 H22A 109.5 . . ? C21 C22 H22B 109.5 . . ? H22A C22 H22B 109.5 . . ? C21 C22 H22C 109.5 . . ? H22A C22 H22C 109.5 . . ? H22B C22 H22C 109.5 . . ? N5 C23 N6 126.3(4) . . ? N5 C23 C25 115.4(3) . . ? N6 C23 C25 117.9(3) . . ? N7 C24 N6 125.6(4) . . ? N7 C24 C28 116.1(3) . . ? N6 C24 C28 117.6(3) . . ? F16 C25 F15 106.8(3) . . ? F16 C25 C23 111.0(3) . . ? F15 C25 C23 110.8(3) . . ? F16 C25 C26 108.5(3) . . ? F15 C25 C26 106.0(3) . . ? C23 C25 C26 113.4(4) . . ? F17 C26 F18 107.7(4) . . ? F17 C26 C27 107.7(4) . . ? F18 C26 C27 107.2(4) . . ? F17 C26 C25 108.4(3) . . ? F18 C26 C25 109.3(3) . . ? C27 C26 C25 116.2(4) . . ? F19 C27 F21 109.3(5) . . ? F19 C27 F20 108.2(4) . . ? F21 C27 F20 107.3(4) . . ? F19 C27 C26 111.1(4) . . ? F21 C27 C26 111.7(4) . . ? F20 C27 C26 109.1(5) . . ? F23 C28 F22 106.9(3) . . ? F23 C28 C24 111.2(3) . . ? F22 C28 C24 110.7(3) . . ? F23 C28 C29 106.3(3) . . ? F22 C28 C29 107.7(3) . . ? C24 C28 C29 113.7(3) . . ? F24 C29 F25 106.0(4) . . ? F24 C29 C30 107.9(4) . . ? F25 C29 C30 107.4(4) . . ? F24 C29 C28 108.5(3) . . ? F25 C29 C28 110.7(3) . . ? C30 C29 C28 115.8(4) . . ? F27 C30 F28 110.7(4) . . ? F27 C30 F26 105.8(5) . . ? F28 C30 F26 106.5(4) . . ? F27 C30 C29 114.0(4) . . ? F28 C30 C29 110.8(4) . . ? F26 C30 C29 108.6(4) . . ? C32 C31 C36 116.7(4) . . ? C32 C31 N5 120.3(4) . . ? C36 C31 N5 122.6(4) . . ? C31 C32 C33 122.6(4) . . ? C31 C32 Cl5 119.0(3) . . ? C33 C32 Cl5 118.4(4) . . ? C34 C33 C32 118.9(4) . . ? C34 C33 H33 120.6 . . ? C32 C33 H33 120.6 . . ? C33 C34 C35 120.7(4) . . ? C33 C34 H34 119.7 . . ? C35 C34 H34 119.7 . . ? C34 C35 C36 119.3(5) . . ? C34 C35 H35 120.3 . . ? C36 C35 H35 120.3 . . ? C35 C36 C31 121.7(4) . . ? C35 C36 Cl6 118.6(4) . . ? C31 C36 Cl6 119.6(3) . . ? C38 C37 C42 117.3(4) . . ? C38 C37 N7 122.9(4) . . ? C42 C37 N7 119.8(4) . . ? C37 C38 C39 121.6(5) . . ? C37 C38 Cl7 118.3(3) . . ? C39 C38 Cl7 120.1(4) . . ? C40 C39 C38 120.5(5) . . ? C40 C39 H39 119.7 . . ? C38 C39 H39 119.7 . . ? C39 C40 C41 120.2(5) . . ? C39 C40 H40 119.9 . . ? C41 C40 H40 119.9 . . ? C42 C41 C40 118.6(5) . . ? C42 C41 H41 120.7 . . ? C40 C41 H41 120.7 . . ? C41 C42 C37 121.8(5) . . ? C41 C42 Cl8 118.9(4) . . ? C37 C42 Cl8 119.3(3) . . ? N8 C43 C44 175.2(7) . . ? C43 C44 H44A 109.5 . . ? C43 C44 H44B 109.5 . . ? H44A C44 H44B 109.5 . . ? C43 C44 H44C 109.5 . . ? H44A C44 H44C 109.5 . . ? H44B C44 H44C 109.5 . . ? _diffrn_measured_fraction_theta_max 0.976 _diffrn_reflns_theta_full 26.00 _diffrn_measured_fraction_theta_full 0.976 _refine_diff_density_max 1.755 _refine_diff_density_min -0.700 _refine_diff_density_rms 0.117 #===END data_dias702s _database_code_depnum_ccdc_archive 'CCDC 812160' #TrackingRef '- TAPAg-all.cif' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common {[N{(CF3)C(C6F5)N}2]Ag(CH3CN)2}n _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C20 H6 Ag F16 N5' _chemical_formula_weight 728.17 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' 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' _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 9.5740(9) _cell_length_b 13.1644(12) _cell_length_c 19.7396(18) _cell_angle_alpha 84.958(1) _cell_angle_beta 89.652(1) _cell_angle_gamma 71.234(1) _cell_volume 2345.9(4) _cell_formula_units_Z 4 _cell_measurement_temperature 100(2) _cell_measurement_reflns_used 9986 _cell_measurement_theta_min 2.32 _cell_measurement_theta_max 28.29 _exptl_crystal_description rods _exptl_crystal_colour colorless _exptl_crystal_size_max 0.25 _exptl_crystal_size_mid 0.07 _exptl_crystal_size_min 0.07 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 2.062 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1408 _exptl_absorpt_coefficient_mu 1.009 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.7866 _exptl_absorpt_correction_T_max 0.9327 _exptl_absorpt_process_details sadabs _exptl_special_details ; ? ; _diffrn_ambient_temperature 100(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 APEX-II CCD' _diffrn_measurement_method '\f and \w scans' _diffrn_detector_area_resol_mean ? _diffrn_reflns_number 20452 _diffrn_reflns_av_R_equivalents 0.0202 _diffrn_reflns_av_sigmaI/netI 0.0279 _diffrn_reflns_limit_h_min -12 _diffrn_reflns_limit_h_max 12 _diffrn_reflns_limit_k_min -16 _diffrn_reflns_limit_k_max 16 _diffrn_reflns_limit_l_min -24 _diffrn_reflns_limit_l_max 24 _diffrn_reflns_theta_min 1.64 _diffrn_reflns_theta_max 26.50 _reflns_number_total 9670 _reflns_number_gt 8590 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Bruker APEX2' _computing_cell_refinement 'Bruker SAINT' _computing_data_reduction 'Bruker SAINT' _computing_structure_solution 'SHELXS-97 (Sheldrick, 2008)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 2008)' _computing_molecular_graphics 'Bruker SHELXTL' _computing_publication_material 'Bruker SHELXTL' _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^)+(0.0410P)^2^+1.6724P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment constr _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 9670 _refine_ls_number_parameters 761 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0356 _refine_ls_R_factor_gt 0.0310 _refine_ls_wR_factor_ref 0.0783 _refine_ls_wR_factor_gt 0.0748 _refine_ls_goodness_of_fit_ref 1.039 _refine_ls_restrained_S_all 1.039 _refine_ls_shift/su_max 0.002 _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 0.34617(2) 1.260807(14) 0.143505(9) 0.02393(6) Uani 1 1 d . . . Ag2 Ag 0.20966(2) 0.770084(14) 0.357949(9) 0.02274(6) Uani 1 1 d . . . N1 N 0.3894(2) 1.11970(15) 0.23724(10) 0.0193(4) Uani 1 1 d . . . N2 N 0.5389(2) 0.94657(15) 0.29015(10) 0.0198(4) Uani 1 1 d . . . N3 N 0.3521(2) 0.86011(16) 0.29113(10) 0.0198(4) Uani 1 1 d . . . N4 N 0.2565(3) 1.2040(2) 0.05155(12) 0.0357(5) Uani 1 1 d . . . N5 N 0.5488(3) 1.3027(2) 0.10060(12) 0.0378(6) Uani 1 1 d . . . N6 N 0.1814(2) 0.66890(16) 0.26472(10) 0.0199(4) Uani 1 1 d . . . N7 N 0.0346(2) 0.58877(16) 0.20261(10) 0.0215(4) Uani 1 1 d . . . N8 N 0.2107(2) 0.40944(16) 0.20361(10) 0.0209(4) Uani 1 1 d . . . N9 N 0.2555(3) 0.64696(19) 0.45274(12) 0.0340(5) Uani 1 1 d . . . N10 N 0.0372(3) 0.9130(2) 0.40877(13) 0.0392(6) Uani 1 1 d . . . C1 C 0.5044(2) 1.03269(18) 0.24533(12) 0.0179(4) Uani 1 1 d . . . C2 C 0.4605(3) 0.88732(18) 0.31546(12) 0.0193(5) Uani 1 1 d . . . C3 C 0.2742(3) 1.13427(17) 0.28385(12) 0.0189(5) Uani 1 1 d . . . C4 C 0.1275(3) 1.17119(19) 0.26058(13) 0.0226(5) Uani 1 1 d . . . C5 C 0.0104(3) 1.19744(19) 0.30427(15) 0.0269(6) Uani 1 1 d . . . C6 C 0.0364(3) 1.1882(2) 0.37330(14) 0.0276(6) Uani 1 1 d . . . C7 C 0.1794(3) 1.1527(2) 0.39835(13) 0.0256(5) Uani 1 1 d . . . C8 C 0.2956(3) 1.12702(18) 0.35407(13) 0.0216(5) Uani 1 1 d . . . C9 C 0.3064(3) 0.89268(18) 0.22247(12) 0.0192(5) Uani 1 1 d . . . C10 C 0.4040(3) 0.86881(19) 0.16854(13) 0.0218(5) Uani 1 1 d . . . C11 C 0.3565(3) 0.8948(2) 0.10153(13) 0.0270(5) Uani 1 1 d . . . C12 C 0.2086(3) 0.9441(2) 0.08597(13) 0.0272(6) Uani 1 1 d . . . C13 C 0.1095(3) 0.9669(2) 0.13753(13) 0.0248(5) Uani 1 1 d . . . C14 C 0.1578(3) 0.94130(18) 0.20450(12) 0.0203(5) Uani 1 1 d . . . C15 C 0.6329(3) 1.03660(19) 0.19937(13) 0.0233(5) Uani 1 1 d . . . C16 C 0.5143(3) 0.83210(19) 0.38658(12) 0.0231(5) Uani 1 1 d . . . C17 C 0.2235(3) 1.1925(2) -0.00184(13) 0.0265(5) Uani 1 1 d . . . C18 C 0.1820(3) 1.1763(2) -0.07000(14) 0.0329(6) Uani 1 1 d . . . H18A H 0.2346 1.1022 -0.0799 0.049 Uiso 1 1 calc R . . H18B H 0.2081 1.2266 -0.1033 0.049 Uiso 1 1 calc R . . H18C H 0.0754 1.1893 -0.0726 0.049 Uiso 1 1 calc R . . C19 C 0.6664(3) 1.2932(2) 0.08495(14) 0.0310(6) Uani 1 1 d . . . C20 C 0.8170(3) 1.2801(3) 0.06426(17) 0.0403(7) Uani 1 1 d . . . H20A H 0.8516 1.2185 0.0369 0.060 Uiso 1 1 calc R . . H20B H 0.8811 1.2674 0.1048 0.060 Uiso 1 1 calc R . . H20C H 0.8196 1.3455 0.0372 0.060 Uiso 1 1 calc R . . C21 C 0.0643(3) 0.64421(18) 0.25050(12) 0.0203(5) Uani 1 1 d . . . C22 C 0.1135(3) 0.49905(19) 0.17728(12) 0.0207(5) Uani 1 1 d . . . C23 C 0.3091(3) 0.63059(18) 0.22614(12) 0.0207(5) Uani 1 1 d . . . C24 C 0.4451(3) 0.58165(19) 0.25980(12) 0.0216(5) Uani 1 1 d . . . C25 C 0.5762(3) 0.5456(2) 0.22576(14) 0.0261(5) Uani 1 1 d . . . C26 C 0.5756(3) 0.5592(2) 0.15619(15) 0.0301(6) Uani 1 1 d . . . C27 C 0.4437(3) 0.6093(2) 0.12083(13) 0.0298(6) Uani 1 1 d . . . C28 C 0.3139(3) 0.6452(2) 0.15555(13) 0.0250(5) Uani 1 1 d . . . C29 C 0.2484(3) 0.39783(18) 0.27326(12) 0.0194(5) Uani 1 1 d . . . C30 C 0.3961(3) 0.35839(18) 0.29461(12) 0.0211(5) Uani 1 1 d . . . C31 C 0.4389(3) 0.33894(19) 0.36235(13) 0.0252(5) Uani 1 1 d . . . C32 C 0.3352(3) 0.3578(2) 0.41171(13) 0.0273(6) Uani 1 1 d . . . C33 C 0.1873(3) 0.39450(19) 0.39299(13) 0.0259(5) Uani 1 1 d . . . C34 C 0.1452(3) 0.41266(18) 0.32510(13) 0.0218(5) Uani 1 1 d . . . C35 C -0.0680(3) 0.69502(19) 0.29485(14) 0.0252(5) Uani 1 1 d . . . C36 C 0.0770(3) 0.4950(2) 0.10198(13) 0.0252(5) Uani 1 1 d . . . C37 C 0.2609(3) 0.5956(2) 0.50252(13) 0.0245(5) Uani 1 1 d . . . C38 C 0.2692(3) 0.5292(2) 0.56625(13) 0.0298(6) Uani 1 1 d . . . H38A H 0.2028 0.4864 0.5635 0.045 Uiso 1 1 calc R . . H38B H 0.2399 0.5756 0.6036 0.045 Uiso 1 1 calc R . . H38C H 0.3707 0.4809 0.5746 0.045 Uiso 1 1 calc R . . C39 C -0.0789(3) 0.9690(2) 0.41264(14) 0.0301(6) Uani 1 1 d . . . C40 C -0.2290(3) 1.0418(3) 0.4169(2) 0.0612(12) Uani 1 1 d . . . H40A H -0.2516 1.0955 0.3774 0.092 Uiso 1 1 calc R . . H40B H -0.2384 1.0783 0.4587 0.092 Uiso 1 1 calc R . . H40C H -0.2981 1.0006 0.4175 0.092 Uiso 1 1 calc R . . F1 F 0.09707(16) 1.18172(12) 0.19338(8) 0.0278(3) Uani 1 1 d . . . F2 F -0.12871(16) 1.23195(13) 0.27954(9) 0.0379(4) Uani 1 1 d . . . F3 F -0.07623(18) 1.21493(13) 0.41623(9) 0.0387(4) Uani 1 1 d . . . F4 F 0.20576(19) 1.14743(13) 0.46534(8) 0.0364(4) Uani 1 1 d . . . F5 F 0.43265(15) 1.10069(11) 0.38088(7) 0.0252(3) Uani 1 1 d . . . F6 F 0.54737(16) 0.81530(12) 0.18167(7) 0.0280(3) Uani 1 1 d . . . F7 F 0.45370(19) 0.87016(15) 0.05142(8) 0.0398(4) Uani 1 1 d . . . F8 F 0.16184(19) 0.96831(14) 0.02073(8) 0.0385(4) Uani 1 1 d . . . F9 F -0.03446(16) 1.01630(13) 0.12262(8) 0.0323(3) Uani 1 1 d . . . F10 F 0.05742(15) 0.96542(11) 0.25333(7) 0.0250(3) Uani 1 1 d . . . F11 F 0.74465(15) 0.94516(12) 0.20482(8) 0.0287(3) Uani 1 1 d . . . F12 F 0.58943(17) 1.05616(12) 0.13345(7) 0.0305(3) Uani 1 1 d . . . F13 F 0.68503(17) 1.11481(12) 0.21451(8) 0.0328(4) Uani 1 1 d . . . F14 F 0.5358(2) 0.72641(12) 0.38923(8) 0.0378(4) Uani 1 1 d . . . F15 F 0.41446(19) 0.87150(15) 0.43311(8) 0.0419(4) Uani 1 1 d . . . F16 F 0.63974(18) 0.84348(14) 0.40605(8) 0.0381(4) Uani 1 1 d . . . F17 F 0.44972(15) 0.56516(11) 0.32806(7) 0.0242(3) Uani 1 1 d . . . F18 F 0.70230(16) 0.49579(13) 0.26083(9) 0.0347(4) Uani 1 1 d . . . F19 F 0.70142(19) 0.52383(15) 0.12225(9) 0.0449(4) Uani 1 1 d . . . F20 F 0.4423(2) 0.62491(16) 0.05289(8) 0.0440(4) Uani 1 1 d . . . F21 F 0.18968(17) 0.69885(12) 0.11905(7) 0.0307(3) Uani 1 1 d . . . F22 F 0.50223(15) 0.34022(11) 0.24797(7) 0.0254(3) Uani 1 1 d . . . F23 F 0.58297(16) 0.30258(12) 0.37971(8) 0.0327(4) Uani 1 1 d . . . F24 F 0.37612(19) 0.33917(13) 0.47760(8) 0.0384(4) Uani 1 1 d . . . F25 F 0.08494(18) 0.40990(13) 0.44137(8) 0.0351(4) Uani 1 1 d . . . F26 F 0.00054(15) 0.44043(11) 0.30901(7) 0.0263(3) Uani 1 1 d . . . F27 F -0.08544(16) 0.79846(11) 0.30150(9) 0.0325(4) Uani 1 1 d . . . F28 F -0.04626(18) 0.64486(13) 0.35776(8) 0.0358(4) Uani 1 1 d . . . F29 F -0.19388(17) 0.69010(14) 0.27058(10) 0.0403(4) Uani 1 1 d . . . F30 F 0.02882(18) 0.41179(12) 0.09349(8) 0.0328(4) Uani 1 1 d . . . F31 F 0.19735(18) 0.48215(14) 0.06426(8) 0.0353(4) Uani 1 1 d . . . F32 F -0.02589(19) 0.58326(12) 0.07533(8) 0.0369(4) Uani 1 1 d . . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Ag1 0.02985(11) 0.02195(10) 0.01949(10) -0.00140(7) 0.00010(7) -0.00778(8) Ag2 0.02784(11) 0.02164(10) 0.01915(10) -0.00124(7) 0.00199(7) -0.00874(8) N1 0.0212(10) 0.0173(9) 0.0201(10) -0.0010(8) 0.0002(8) -0.0073(8) N2 0.0195(10) 0.0181(10) 0.0211(10) -0.0018(8) -0.0015(8) -0.0049(8) N3 0.0219(10) 0.0188(10) 0.0189(10) -0.0017(8) -0.0010(8) -0.0069(8) N4 0.0426(14) 0.0351(13) 0.0275(13) -0.0082(10) -0.0012(10) -0.0084(11) N5 0.0444(15) 0.0429(15) 0.0283(13) 0.0043(11) 0.0049(11) -0.0189(12) N6 0.0186(10) 0.0182(10) 0.0223(10) 0.0004(8) -0.0011(8) -0.0057(8) N7 0.0204(10) 0.0182(10) 0.0250(11) 0.0005(8) -0.0044(8) -0.0054(8) N8 0.0240(10) 0.0183(10) 0.0205(10) 0.0005(8) -0.0037(8) -0.0076(8) N9 0.0398(14) 0.0334(13) 0.0264(12) 0.0008(10) 0.0002(10) -0.0095(10) N10 0.0438(15) 0.0336(13) 0.0354(14) -0.0032(11) 0.0111(11) -0.0058(12) C1 0.0180(11) 0.0187(11) 0.0184(11) -0.0026(9) -0.0008(9) -0.0076(9) C2 0.0197(11) 0.0152(11) 0.0208(12) -0.0040(9) -0.0005(9) -0.0017(9) C3 0.0220(12) 0.0100(10) 0.0254(12) -0.0025(9) 0.0015(9) -0.0059(9) C4 0.0253(12) 0.0175(11) 0.0267(13) -0.0021(9) -0.0016(10) -0.0092(10) C5 0.0174(12) 0.0173(12) 0.0470(16) -0.0039(11) 0.0011(11) -0.0068(9) C6 0.0281(13) 0.0194(12) 0.0388(15) -0.0078(11) 0.0132(11) -0.0115(10) C7 0.0349(14) 0.0185(12) 0.0254(13) -0.0039(10) 0.0069(11) -0.0110(10) C8 0.0236(12) 0.0135(11) 0.0275(13) -0.0024(9) 0.0000(10) -0.0055(9) C9 0.0263(12) 0.0149(11) 0.0184(11) 0.0009(9) -0.0024(9) -0.0099(9) C10 0.0208(12) 0.0215(12) 0.0247(12) -0.0034(10) -0.0013(9) -0.0085(9) C11 0.0336(14) 0.0323(14) 0.0203(12) -0.0059(10) 0.0045(10) -0.0169(11) C12 0.0373(15) 0.0303(14) 0.0186(12) 0.0022(10) -0.0068(11) -0.0183(12) C13 0.0248(13) 0.0224(12) 0.0293(13) 0.0022(10) -0.0078(10) -0.0117(10) C14 0.0250(12) 0.0181(11) 0.0211(12) 0.0000(9) -0.0006(9) -0.0118(9) C15 0.0246(12) 0.0203(12) 0.0246(13) -0.0018(10) 0.0016(10) -0.0069(10) C16 0.0297(13) 0.0180(12) 0.0220(12) -0.0014(9) -0.0044(10) -0.0082(10) C17 0.0284(13) 0.0230(13) 0.0263(14) -0.0070(10) 0.0026(10) -0.0043(10) C18 0.0386(15) 0.0308(14) 0.0270(14) -0.0080(11) -0.0020(12) -0.0065(12) C19 0.0424(17) 0.0282(14) 0.0242(13) 0.0021(11) -0.0018(12) -0.0152(12) C20 0.0342(16) 0.0435(17) 0.0449(18) 0.0014(14) -0.0021(13) -0.0162(13) C21 0.0213(12) 0.0151(11) 0.0224(12) 0.0024(9) -0.0032(9) -0.0038(9) C22 0.0214(12) 0.0200(11) 0.0228(12) 0.0015(9) -0.0045(9) -0.0104(9) C23 0.0243(12) 0.0144(11) 0.0248(12) -0.0027(9) -0.0004(10) -0.0079(9) C24 0.0248(12) 0.0172(11) 0.0238(12) -0.0034(9) -0.0008(10) -0.0077(9) C25 0.0226(12) 0.0204(12) 0.0361(14) -0.0029(10) -0.0009(10) -0.0078(10) C26 0.0267(13) 0.0300(14) 0.0364(15) -0.0086(11) 0.0121(11) -0.0118(11) C27 0.0371(15) 0.0327(14) 0.0227(13) -0.0015(11) 0.0057(11) -0.0160(12) C28 0.0285(13) 0.0219(12) 0.0263(13) 0.0011(10) -0.0030(10) -0.0112(10) C29 0.0271(12) 0.0121(10) 0.0205(12) -0.0002(9) -0.0044(9) -0.0086(9) C30 0.0249(12) 0.0140(11) 0.0244(12) -0.0022(9) -0.0008(10) -0.0062(9) C31 0.0281(13) 0.0148(11) 0.0320(14) -0.0006(10) -0.0096(11) -0.0061(10) C32 0.0426(15) 0.0194(12) 0.0191(12) 0.0005(9) -0.0092(11) -0.0091(11) C33 0.0361(14) 0.0181(12) 0.0232(13) -0.0025(10) 0.0052(11) -0.0082(10) C34 0.0237(12) 0.0144(11) 0.0267(13) 0.0000(9) -0.0038(10) -0.0058(9) C35 0.0237(12) 0.0179(12) 0.0344(14) -0.0026(10) -0.0020(10) -0.0071(10) C36 0.0268(13) 0.0220(12) 0.0253(13) 0.0008(10) -0.0071(10) -0.0065(10) C37 0.0255(13) 0.0231(12) 0.0233(13) -0.0036(10) 0.0010(10) -0.0054(10) C38 0.0382(15) 0.0255(13) 0.0239(13) 0.0024(10) -0.0015(11) -0.0091(11) C39 0.0357(16) 0.0237(13) 0.0324(15) -0.0009(11) -0.0007(12) -0.0120(12) C40 0.0250(16) 0.0310(17) 0.123(4) 0.0174(19) -0.0074(18) -0.0088(13) F1 0.0262(8) 0.0267(8) 0.0293(8) -0.0022(6) -0.0075(6) -0.0067(6) F2 0.0195(8) 0.0355(9) 0.0584(11) -0.0101(8) -0.0001(7) -0.0070(7) F3 0.0342(9) 0.0344(9) 0.0511(10) -0.0134(8) 0.0220(8) -0.0138(7) F4 0.0503(10) 0.0355(9) 0.0233(8) -0.0060(7) 0.0097(7) -0.0129(8) F5 0.0258(7) 0.0251(7) 0.0232(7) -0.0028(6) -0.0035(6) -0.0057(6) F6 0.0232(7) 0.0327(8) 0.0270(8) -0.0067(6) 0.0006(6) -0.0066(6) F7 0.0402(9) 0.0632(12) 0.0204(8) -0.0093(8) 0.0062(7) -0.0216(8) F8 0.0462(10) 0.0549(11) 0.0192(8) 0.0051(7) -0.0101(7) -0.0251(8) F9 0.0262(8) 0.0374(9) 0.0330(8) 0.0057(7) -0.0111(6) -0.0119(7) F10 0.0219(7) 0.0274(8) 0.0259(7) -0.0002(6) 0.0007(6) -0.0089(6) F11 0.0227(7) 0.0250(8) 0.0336(8) -0.0010(6) 0.0056(6) -0.0016(6) F12 0.0314(8) 0.0332(8) 0.0221(7) 0.0004(6) 0.0042(6) -0.0045(7) F13 0.0313(8) 0.0304(8) 0.0440(9) -0.0096(7) 0.0105(7) -0.0184(7) F14 0.0598(11) 0.0192(7) 0.0341(9) 0.0077(6) -0.0206(8) -0.0147(7) F15 0.0463(10) 0.0505(11) 0.0199(8) -0.0026(7) 0.0025(7) -0.0032(8) F16 0.0406(9) 0.0448(10) 0.0342(9) 0.0104(7) -0.0190(7) -0.0242(8) F17 0.0254(7) 0.0253(7) 0.0217(7) 0.0000(6) -0.0045(6) -0.0084(6) F18 0.0212(8) 0.0350(9) 0.0457(10) -0.0028(7) -0.0036(7) -0.0063(6) F19 0.0325(9) 0.0578(12) 0.0460(10) -0.0135(9) 0.0177(8) -0.0149(8) F20 0.0500(11) 0.0623(12) 0.0222(8) -0.0017(8) 0.0079(7) -0.0223(9) F21 0.0337(8) 0.0336(8) 0.0244(8) 0.0070(6) -0.0068(6) -0.0124(7) F22 0.0219(7) 0.0244(7) 0.0293(8) -0.0023(6) 0.0005(6) -0.0066(6) F23 0.0288(8) 0.0286(8) 0.0386(9) -0.0004(7) -0.0157(7) -0.0069(6) F24 0.0539(11) 0.0362(9) 0.0200(8) -0.0001(7) -0.0120(7) -0.0077(8) F25 0.0418(9) 0.0354(9) 0.0245(8) -0.0016(7) 0.0077(7) -0.0078(7) F26 0.0226(7) 0.0244(7) 0.0311(8) 0.0010(6) -0.0009(6) -0.0073(6) F27 0.0283(8) 0.0186(7) 0.0485(10) -0.0073(7) 0.0032(7) -0.0036(6) F28 0.0375(9) 0.0300(8) 0.0341(9) 0.0010(7) 0.0102(7) -0.0039(7) F29 0.0205(8) 0.0427(10) 0.0607(11) -0.0184(8) 0.0013(7) -0.0106(7) F30 0.0427(9) 0.0291(8) 0.0307(8) -0.0040(6) -0.0102(7) -0.0167(7) F31 0.0391(9) 0.0452(10) 0.0213(8) 0.0014(7) -0.0002(7) -0.0143(8) F32 0.0455(10) 0.0279(8) 0.0298(8) 0.0015(7) -0.0174(7) -0.0020(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 Ag1 N4 2.294(2) . ? Ag1 N5 2.318(3) . ? Ag1 N8 2.382(2) 1_565 ? Ag1 N1 2.4404(19) . ? Ag2 N9 2.311(2) . ? Ag2 N10 2.364(2) . ? Ag2 N3 2.397(2) . ? Ag2 N6 2.429(2) . ? N1 C1 1.307(3) . ? N1 C3 1.408(3) . ? N2 C2 1.313(3) . ? N2 C1 1.328(3) . ? N3 C2 1.308(3) . ? N3 C9 1.413(3) . ? N4 C17 1.138(3) . ? N5 C19 1.136(4) . ? N6 C21 1.303(3) . ? N6 C23 1.410(3) . ? N7 C22 1.319(3) . ? N7 C21 1.329(3) . ? N8 C22 1.311(3) . ? N8 C29 1.406(3) . ? N8 Ag1 2.382(2) 1_545 ? N9 C37 1.134(3) . ? N10 C39 1.125(4) . ? C1 C15 1.536(3) . ? C2 C16 1.534(3) . ? C3 C8 1.393(3) . ? C3 C4 1.396(3) . ? C4 F1 1.345(3) . ? C4 C5 1.382(4) . ? C5 F2 1.341(3) . ? C5 C6 1.374(4) . ? C6 F3 1.342(3) . ? C6 C7 1.376(4) . ? C7 F4 1.339(3) . ? C7 C8 1.383(3) . ? C8 F5 1.344(3) . ? C9 C14 1.393(3) . ? C9 C10 1.401(3) . ? C10 F6 1.340(3) . ? C10 C11 1.379(4) . ? C11 F7 1.342(3) . ? C11 C12 1.378(4) . ? C12 F8 1.343(3) . ? C12 C13 1.373(4) . ? C13 F9 1.343(3) . ? C13 C14 1.380(3) . ? C14 F10 1.342(3) . ? C15 F11 1.325(3) . ? C15 F13 1.336(3) . ? C15 F12 1.346(3) . ? C16 F16 1.321(3) . ? C16 F15 1.334(3) . ? C16 F14 1.336(3) . ? C17 C18 1.458(4) . ? C18 H18A 0.9800 . ? C18 H18B 0.9800 . ? C18 H18C 0.9800 . ? C19 C20 1.456(4) . ? C20 H20A 0.9800 . ? C20 H20B 0.9800 . ? C20 H20C 0.9800 . ? C21 C35 1.536(3) . ? C22 C36 1.538(3) . ? C23 C28 1.392(4) . ? C23 C24 1.395(3) . ? C24 F17 1.345(3) . ? C24 C25 1.384(4) . ? C25 F18 1.337(3) . ? C25 C26 1.369(4) . ? C26 F19 1.342(3) . ? C26 C27 1.382(4) . ? C27 F20 1.338(3) . ? C27 C28 1.380(4) . ? C28 F21 1.347(3) . ? C29 C30 1.394(3) . ? C29 C34 1.400(3) . ? C30 F22 1.344(3) . ? C30 C31 1.379(3) . ? C31 F23 1.342(3) . ? C31 C32 1.367(4) . ? C32 F24 1.339(3) . ? C32 C33 1.382(4) . ? C33 F25 1.344(3) . ? C33 C34 1.380(4) . ? C34 F26 1.346(3) . ? C35 F29 1.323(3) . ? C35 F27 1.336(3) . ? C35 F28 1.339(3) . ? C36 F32 1.326(3) . ? C36 F31 1.340(3) . ? C36 F30 1.342(3) . ? C37 C38 1.454(4) . ? C38 H38A 0.9800 . ? C38 H38B 0.9800 . ? C38 H38C 0.9800 . ? C39 C40 1.455(4) . ? C40 H40A 0.9800 . ? C40 H40B 0.9800 . ? C40 H40C 0.9800 . ? 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 N4 Ag1 N5 103.14(9) . . ? N4 Ag1 N8 124.74(8) . 1_565 ? N5 Ag1 N8 105.95(8) . 1_565 ? N4 Ag1 N1 108.23(8) . . ? N5 Ag1 N1 117.68(8) . . ? N8 Ag1 N1 98.19(7) 1_565 . ? N9 Ag2 N10 96.52(9) . . ? N9 Ag2 N3 135.33(8) . . ? N10 Ag2 N3 102.66(8) . . ? N9 Ag2 N6 104.60(8) . . ? N10 Ag2 N6 131.00(8) . . ? N3 Ag2 N6 92.53(7) . . ? C1 N1 C3 119.2(2) . . ? C1 N1 Ag1 125.88(16) . . ? C3 N1 Ag1 114.87(14) . . ? C2 N2 C1 131.5(2) . . ? C2 N3 C9 118.9(2) . . ? C2 N3 Ag2 124.20(16) . . ? C9 N3 Ag2 116.70(14) . . ? C17 N4 Ag1 164.6(2) . . ? C19 N5 Ag1 160.6(2) . . ? C21 N6 C23 119.4(2) . . ? C21 N6 Ag2 125.99(16) . . ? C23 N6 Ag2 114.51(14) . . ? C22 N7 C21 132.2(2) . . ? C22 N8 C29 119.5(2) . . ? C22 N8 Ag1 126.35(16) . 1_545 ? C29 N8 Ag1 114.09(14) . 1_545 ? C37 N9 Ag2 170.7(2) . . ? C39 N10 Ag2 150.1(2) . . ? N1 C1 N2 132.9(2) . . ? N1 C1 C15 113.6(2) . . ? N2 C1 C15 113.06(19) . . ? N3 C2 N2 133.4(2) . . ? N3 C2 C16 113.2(2) . . ? N2 C2 C16 113.2(2) . . ? C8 C3 C4 115.8(2) . . ? C8 C3 N1 123.6(2) . . ? C4 C3 N1 120.2(2) . . ? F1 C4 C5 118.1(2) . . ? F1 C4 C3 119.6(2) . . ? C5 C4 C3 122.4(2) . . ? F2 C5 C6 119.8(2) . . ? F2 C5 C4 120.2(2) . . ? C6 C5 C4 120.0(2) . . ? F3 C6 C5 120.6(2) . . ? F3 C6 C7 119.9(2) . . ? C5 C6 C7 119.5(2) . . ? F4 C7 C6 119.9(2) . . ? F4 C7 C8 120.1(2) . . ? C6 C7 C8 119.9(2) . . ? F5 C8 C7 117.4(2) . . ? F5 C8 C3 120.1(2) . . ? C7 C8 C3 122.4(2) . . ? C14 C9 C10 116.1(2) . . ? C14 C9 N3 121.0(2) . . ? C10 C9 N3 122.5(2) . . ? F6 C10 C11 118.3(2) . . ? F6 C10 C9 119.6(2) . . ? C11 C10 C9 122.0(2) . . ? F7 C11 C12 119.9(2) . . ? F7 C11 C10 120.1(2) . . ? C12 C11 C10 120.0(2) . . ? F8 C12 C13 120.3(2) . . ? F8 C12 C11 120.1(2) . . ? C13 C12 C11 119.6(2) . . ? F9 C13 C12 119.8(2) . . ? F9 C13 C14 120.0(2) . . ? C12 C13 C14 120.2(2) . . ? F10 C14 C13 118.3(2) . . ? F10 C14 C9 119.6(2) . . ? C13 C14 C9 122.1(2) . . ? F11 C15 F13 107.5(2) . . ? F11 C15 F12 106.75(19) . . ? F13 C15 F12 107.6(2) . . ? F11 C15 C1 112.8(2) . . ? F13 C15 C1 110.86(19) . . ? F12 C15 C1 111.08(19) . . ? F16 C16 F15 107.5(2) . . ? F16 C16 F14 106.9(2) . . ? F15 C16 F14 106.9(2) . . ? F16 C16 C2 113.2(2) . . ? F15 C16 C2 110.89(19) . . ? F14 C16 C2 111.15(19) . . ? N4 C17 C18 179.3(3) . . ? C17 C18 H18A 109.5 . . ? C17 C18 H18B 109.5 . . ? H18A C18 H18B 109.5 . . ? C17 C18 H18C 109.5 . . ? H18A C18 H18C 109.5 . . ? H18B C18 H18C 109.5 . . ? N5 C19 C20 179.2(3) . . ? C19 C20 H20A 109.5 . . ? C19 C20 H20B 109.5 . . ? H20A C20 H20B 109.5 . . ? C19 C20 H20C 109.5 . . ? H20A C20 H20C 109.5 . . ? H20B C20 H20C 109.5 . . ? N6 C21 N7 132.4(2) . . ? N6 C21 C35 113.6(2) . . ? N7 C21 C35 113.9(2) . . ? N8 C22 N7 133.6(2) . . ? N8 C22 C36 112.6(2) . . ? N7 C22 C36 113.6(2) . . ? C28 C23 C24 115.6(2) . . ? C28 C23 N6 125.0(2) . . ? C24 C23 N6 119.2(2) . . ? F17 C24 C25 118.0(2) . . ? F17 C24 C23 119.2(2) . . ? C25 C24 C23 122.8(2) . . ? F18 C25 C26 120.3(2) . . ? F18 C25 C24 119.9(2) . . ? C26 C25 C24 119.8(2) . . ? F19 C26 C25 120.6(3) . . ? F19 C26 C27 120.0(2) . . ? C25 C26 C27 119.4(2) . . ? F20 C27 C28 120.0(2) . . ? F20 C27 C26 119.9(2) . . ? C28 C27 C26 120.1(2) . . ? F21 C28 C27 117.8(2) . . ? F21 C28 C23 119.8(2) . . ? C27 C28 C23 122.3(2) . . ? C30 C29 C34 115.7(2) . . ? C30 C29 N8 120.1(2) . . ? C34 C29 N8 123.8(2) . . ? F22 C30 C31 118.0(2) . . ? F22 C30 C29 119.5(2) . . ? C31 C30 C29 122.5(2) . . ? F23 C31 C32 120.1(2) . . ? F23 C31 C30 119.7(2) . . ? C32 C31 C30 120.2(2) . . ? F24 C32 C31 120.5(2) . . ? F24 C32 C33 120.2(2) . . ? C31 C32 C33 119.4(2) . . ? F25 C33 C34 120.3(2) . . ? F25 C33 C32 119.5(2) . . ? C34 C33 C32 120.1(2) . . ? F26 C34 C33 118.3(2) . . ? F26 C34 C29 119.7(2) . . ? C33 C34 C29 122.0(2) . . ? F29 C35 F27 107.5(2) . . ? F29 C35 F28 107.8(2) . . ? F27 C35 F28 106.4(2) . . ? F29 C35 C21 113.0(2) . . ? F27 C35 C21 111.7(2) . . ? F28 C35 C21 110.19(19) . . ? F32 C36 F31 107.1(2) . . ? F32 C36 F30 107.0(2) . . ? F31 C36 F30 107.0(2) . . ? F32 C36 C22 113.4(2) . . ? F31 C36 C22 110.7(2) . . ? F30 C36 C22 111.2(2) . . ? N9 C37 C38 179.5(3) . . ? C37 C38 H38A 109.5 . . ? C37 C38 H38B 109.5 . . ? H38A C38 H38B 109.5 . . ? C37 C38 H38C 109.5 . . ? H38A C38 H38C 109.5 . . ? H38B C38 H38C 109.5 . . ? N10 C39 C40 179.4(4) . . ? C39 C40 H40A 109.5 . . ? C39 C40 H40B 109.5 . . ? H40A C40 H40B 109.5 . . ? C39 C40 H40C 109.5 . . ? H40A C40 H40C 109.5 . . ? H40B C40 H40C 109.5 . . ? _diffrn_measured_fraction_theta_max 0.995 _diffrn_reflns_theta_full 26.50 _diffrn_measured_fraction_theta_full 0.995 _refine_diff_density_max 0.890 _refine_diff_density_min -0.458 _refine_diff_density_rms 0.086 #===END data_dias284s _database_code_depnum_ccdc_archive 'CCDC 812161' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common {[N{(C3F7)C(C6F5)N}2]AgNC(CH2)2CH3}n _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C24 H7 Ag F24 N4' _chemical_formula_weight 915.21 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' 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' _symmetry_cell_setting Orthorhombic _symmetry_space_group_name_H-M P2(1)2(1)2(1) loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, -y, z+1/2' '-x, y+1/2, -z+1/2' 'x+1/2, -y+1/2, -z' _cell_length_a 10.5771(6) _cell_length_b 14.5688(9) _cell_length_c 18.7937(11) _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 90.00 _cell_volume 2896.0(3) _cell_formula_units_Z 4 _cell_measurement_temperature 100(2) _cell_measurement_reflns_used 7732 _cell_measurement_theta_min 2.21 _cell_measurement_theta_max 28.45 _exptl_crystal_description rods _exptl_crystal_colour colorless _exptl_crystal_size_max 0.38 _exptl_crystal_size_mid 0.27 _exptl_crystal_size_min 0.24 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 2.099 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1768 _exptl_absorpt_coefficient_mu 0.878 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.7315 _exptl_absorpt_correction_T_max 0.8170 _exptl_absorpt_process_details SADABS _exptl_special_details ; ? ; _diffrn_ambient_temperature 100(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 'CCD area detector' _diffrn_measurement_method 'phi and omega scans' _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 22557 _diffrn_reflns_av_R_equivalents 0.0273 _diffrn_reflns_av_sigmaI/netI 0.0246 _diffrn_reflns_limit_h_min -13 _diffrn_reflns_limit_h_max 13 _diffrn_reflns_limit_k_min -17 _diffrn_reflns_limit_k_max 17 _diffrn_reflns_limit_l_min -23 _diffrn_reflns_limit_l_max 23 _diffrn_reflns_theta_min 1.77 _diffrn_reflns_theta_max 26.00 _reflns_number_total 5674 _reflns_number_gt 5580 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Bruker SMART' _computing_cell_refinement 'Bruker SMART' _computing_data_reduction 'Bruker SAINT' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'Bruker SHELXTL' _computing_publication_material 'Bruker SHELXTL' _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^)+(0.0257P)^2^+1.4754P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment constr _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881' _refine_ls_abs_structure_Flack -0.013(14) _refine_ls_number_reflns 5674 _refine_ls_number_parameters 501 _refine_ls_number_restraints 30 _refine_ls_R_factor_all 0.0233 _refine_ls_R_factor_gt 0.0228 _refine_ls_wR_factor_ref 0.0554 _refine_ls_wR_factor_gt 0.0551 _refine_ls_goodness_of_fit_ref 1.068 _refine_ls_restrained_S_all 1.091 _refine_ls_shift/su_max 0.004 _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 0.611572(18) 1.146737(12) 0.145045(10) 0.02135(5) Uani 1 1 d . . . N1 N 0.5541(2) 1.01479(14) 0.21784(12) 0.0204(4) Uani 1 1 d . . . N2 N 0.5599(2) 0.92174(14) 0.32365(12) 0.0208(4) Uani 1 1 d . . . N3 N 0.50660(19) 0.76854(14) 0.34378(11) 0.0190(4) Uani 1 1 d . . . N4 N 0.7615(2) 1.06365(17) 0.09968(13) 0.0305(5) Uani 1 1 d . . . C1 C 0.5687(2) 0.99807(16) 0.28524(14) 0.0188(5) Uani 1 1 d . . . C2 C 0.4783(2) 0.85373(19) 0.32750(12) 0.0177(5) Uani 1 1 d . . . C3 C 0.6221(3) 1.07763(16) 0.32979(13) 0.0203(5) Uani 1 1 d . A . C4 C 0.7614(3) 1.0631(2) 0.3515(2) 0.0424(8) Uani 1 1 d . . . C5 C 0.8319(3) 1.1427(2) 0.38488(16) 0.0352(7) Uani 1 1 d D A . C6 C 0.3358(2) 0.87550(16) 0.32424(13) 0.0184(5) Uani 1 1 d . . . C7 C 0.2777(3) 0.89071(19) 0.39952(14) 0.0224(5) Uani 1 1 d . . . C8 C 0.1557(3) 0.94797(19) 0.40211(16) 0.0287(6) Uani 1 1 d . . . C9 C 0.5235(3) 0.94101(18) 0.17184(14) 0.0225(5) Uani 1 1 d . . . C10 C 0.6067(3) 0.86947(17) 0.15927(13) 0.0254(5) Uani 1 1 d . . . C11 C 0.5860(3) 0.80481(18) 0.10585(15) 0.0319(7) Uani 1 1 d . . . C12 C 0.4780(3) 0.8108(2) 0.06482(15) 0.0334(7) Uani 1 1 d . . . C13 C 0.3929(3) 0.88087(19) 0.07615(14) 0.0309(6) Uani 1 1 d . . . C14 C 0.4160(3) 0.94558(18) 0.12900(13) 0.0251(6) Uani 1 1 d . . . C15 C 0.6395(2) 0.75236(15) 0.35119(15) 0.0206(5) Uani 1 1 d . . . C16 C 0.7061(3) 0.78326(19) 0.41007(15) 0.0253(6) Uani 1 1 d . . . C17 C 0.8351(3) 0.7689(2) 0.41756(16) 0.0307(6) Uani 1 1 d . . . C18 C 0.8996(3) 0.72153(19) 0.36538(18) 0.0339(7) Uani 1 1 d . . . C19 C 0.8353(3) 0.68902(19) 0.30598(18) 0.0342(7) Uani 1 1 d . . . C20 C 0.7074(3) 0.70445(18) 0.29999(15) 0.0259(6) Uani 1 1 d . . . C21 C 0.8506(3) 1.0236(2) 0.08394(15) 0.0306(6) Uani 1 1 d . . . C22 C 0.9672(3) 0.9742(2) 0.06428(18) 0.0433(8) Uani 1 1 d . . . H22A H 1.0402 1.0163 0.0688 0.052 Uiso 1 1 calc R . . H22B H 0.9615 0.9549 0.0139 0.052 Uiso 1 1 calc R . . C23 C 0.9899(3) 0.8899(2) 0.11055(18) 0.0412(8) Uani 1 1 d . . . H23A H 0.9143 0.8500 0.1085 0.049 Uiso 1 1 calc R . . H23B H 1.0620 0.8549 0.0908 0.049 Uiso 1 1 calc R . . C24 C 1.0173(3) 0.9129(3) 0.18668(19) 0.0466(9) Uani 1 1 d . . . H24A H 1.0943 0.9501 0.1894 0.070 Uiso 1 1 calc R . . H24B H 1.0293 0.8561 0.2138 0.070 Uiso 1 1 calc R . . H24C H 0.9462 0.9474 0.2067 0.070 Uiso 1 1 calc R . . F1 F 0.61579(19) 1.15837(10) 0.29563(8) 0.0357(4) Uani 1 1 d . . . F2 F 0.55394(18) 1.08762(12) 0.39011(9) 0.0377(4) Uani 1 1 d . . . F3 F 0.7556(3) 1.00003(19) 0.41193(17) 0.0493(10) Uani 0.710(5) 1 d P A 1 F4 F 0.8239(2) 1.0186(3) 0.30545(18) 0.0609(14) Uani 0.710(5) 1 d P A 1 F4A F 0.8208(6) 1.0889(4) 0.2742(3) 0.0301(16) Uiso 0.290(5) 1 d P A 2 F3A F 0.8020(6) 0.9900(4) 0.3622(4) 0.0382(18) Uiso 0.290(5) 1 d P A 2 F5 F 0.8611(3) 1.1976(3) 0.32833(18) 0.0724(14) Uani 0.713(5) 1 d PD A 1 F6 F 0.7713(3) 1.1891(2) 0.42990(19) 0.0607(14) Uani 0.713(5) 1 d PD A 1 F7 F 0.9420(3) 1.1162(3) 0.4106(2) 0.0445(9) Uani 0.713(5) 1 d PD A 1 F7A F 0.7920(7) 1.1219(6) 0.4549(4) 0.051(2) Uiso 0.287(5) 1 d PD A 2 F6A F 0.7906(6) 1.2274(4) 0.3725(4) 0.036(2) Uiso 0.287(5) 1 d PD A 2 F5A F 0.9532(7) 1.1403(7) 0.3851(4) 0.039(2) Uiso 0.287(5) 1 d PD A 2 F8 F 0.31635(14) 0.95348(10) 0.28629(8) 0.0237(3) Uani 1 1 d . . . F9 F 0.27031(14) 0.80791(10) 0.29159(8) 0.0244(3) Uani 1 1 d . . . F10 F 0.36330(15) 0.93302(13) 0.44119(9) 0.0360(4) Uani 1 1 d . . . F11 F 0.25182(17) 0.80822(12) 0.42861(9) 0.0313(4) Uani 1 1 d . . . F12 F 0.18011(19) 1.03541(12) 0.38745(11) 0.0431(5) Uani 1 1 d . . . F13 F 0.10643(17) 0.94444(12) 0.46706(8) 0.0362(4) Uani 1 1 d . . . F14 F 0.07118(15) 0.91613(13) 0.35656(10) 0.0398(4) Uani 1 1 d . . . F15 F 0.71435(15) 0.86431(11) 0.19696(9) 0.0315(4) Uani 1 1 d . . . F16 F 0.6706(2) 0.73848(12) 0.09409(10) 0.0439(5) Uani 1 1 d . . . F17 F 0.4578(2) 0.74916(13) 0.01297(9) 0.0466(5) Uani 1 1 d . . . F18 F 0.28895(19) 0.88673(13) 0.03605(9) 0.0422(5) Uani 1 1 d . . . F19 F 0.33369(16) 1.01427(11) 0.13701(9) 0.0322(4) Uani 1 1 d . . . F20 F 0.64744(16) 0.67400(11) 0.24135(9) 0.0335(4) Uani 1 1 d . . . F21 F 0.89758(17) 0.64284(13) 0.25551(11) 0.0498(5) Uani 1 1 d . . . F22 F 1.02408(17) 0.70682(14) 0.37126(13) 0.0509(6) Uani 1 1 d . . . F23 F 0.89701(18) 0.80184(13) 0.47422(9) 0.0423(4) Uani 1 1 d . . . F24 F 0.64451(15) 0.82936(11) 0.46157(8) 0.0293(4) Uani 1 1 d . . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Ag 0.02282(9) 0.01496(8) 0.02626(9) 0.00003(8) -0.00193(8) 0.00201(8) N1 0.0220(10) 0.0163(10) 0.0230(11) -0.0029(9) 0.0003(9) -0.0029(8) N2 0.0207(10) 0.0177(10) 0.0242(10) 0.0005(9) -0.0020(9) -0.0018(9) N3 0.0188(10) 0.0176(10) 0.0207(11) 0.0006(8) 0.0013(9) -0.0007(8) N4 0.0329(13) 0.0254(12) 0.0332(13) 0.0041(10) 0.0063(11) 0.0016(11) C1 0.0157(11) 0.0169(12) 0.0237(12) -0.0012(10) 0.0005(10) 0.0022(9) C2 0.0189(11) 0.0197(11) 0.0145(10) -0.0034(11) -0.0008(9) 0.0016(11) C3 0.0232(12) 0.0164(11) 0.0214(11) 0.0007(9) 0.0019(11) 0.0013(11) C4 0.0333(16) 0.0318(16) 0.062(2) -0.0248(17) -0.0153(17) 0.0087(13) C5 0.0262(14) 0.0330(16) 0.0462(16) -0.0086(15) -0.0083(13) -0.0036(14) C6 0.0213(12) 0.0152(12) 0.0187(11) 0.0003(9) -0.0008(10) 0.0003(10) C7 0.0202(13) 0.0262(13) 0.0209(13) 0.0003(11) -0.0018(10) -0.0010(11) C8 0.0254(13) 0.0261(14) 0.0347(15) -0.0022(12) 0.0046(12) 0.0050(11) C9 0.0309(14) 0.0179(12) 0.0185(11) 0.0010(10) 0.0058(11) -0.0090(11) C10 0.0297(13) 0.0239(12) 0.0228(12) -0.0001(9) 0.0056(11) -0.0060(12) C11 0.049(2) 0.0175(13) 0.0291(14) -0.0042(11) 0.0188(14) -0.0054(13) C12 0.056(2) 0.0240(14) 0.0203(13) -0.0057(11) 0.0085(14) -0.0175(14) C13 0.0441(16) 0.0293(14) 0.0194(12) 0.0020(10) 0.0008(13) -0.0152(14) C14 0.0350(16) 0.0205(12) 0.0199(13) 0.0032(10) 0.0006(10) -0.0086(11) C15 0.0217(12) 0.0143(10) 0.0256(12) 0.0034(10) -0.0008(11) -0.0008(9) C16 0.0250(14) 0.0215(13) 0.0295(14) 0.0066(11) 0.0008(11) -0.0006(11) C17 0.0251(14) 0.0293(15) 0.0376(16) 0.0127(12) -0.0099(13) -0.0090(12) C18 0.0179(13) 0.0262(13) 0.0574(19) 0.0117(13) 0.0024(14) 0.0015(11) C19 0.0291(15) 0.0207(13) 0.0530(19) 0.0019(13) 0.0107(15) 0.0025(12) C20 0.0242(14) 0.0179(12) 0.0356(15) -0.0004(11) 0.0027(11) -0.0036(10) C21 0.0380(17) 0.0276(14) 0.0263(14) 0.0040(11) 0.0063(12) 0.0018(13) C22 0.046(2) 0.046(2) 0.0374(17) 0.0017(15) 0.0188(15) 0.0103(16) C23 0.0371(18) 0.0423(18) 0.0444(18) -0.0101(15) -0.0027(15) 0.0082(15) C24 0.0384(18) 0.058(2) 0.0432(19) -0.0079(17) -0.0098(15) 0.0143(17) F1 0.0604(11) 0.0160(7) 0.0307(8) 0.0022(6) -0.0156(8) -0.0047(9) F2 0.0459(10) 0.0375(10) 0.0296(9) -0.0133(8) 0.0131(8) -0.0126(8) F3 0.0563(19) 0.0304(14) 0.061(2) 0.0156(14) -0.0332(17) -0.0040(13) F4 0.0205(13) 0.089(3) 0.073(2) -0.061(2) 0.0020(14) 0.0076(15) F5 0.072(3) 0.078(2) 0.067(2) 0.0230(19) -0.0188(19) -0.050(2) F6 0.0294(14) 0.060(2) 0.093(3) -0.062(2) -0.0123(16) 0.0097(14) F7 0.0222(13) 0.046(2) 0.066(3) -0.0222(19) -0.0151(15) 0.0038(13) F8 0.0231(8) 0.0227(7) 0.0252(7) 0.0065(6) 0.0017(6) 0.0043(6) F9 0.0223(8) 0.0242(8) 0.0267(8) -0.0053(7) -0.0055(6) -0.0007(6) F10 0.0262(9) 0.0552(11) 0.0266(8) -0.0170(8) -0.0002(7) -0.0076(8) F11 0.0351(9) 0.0293(9) 0.0297(9) 0.0110(7) 0.0079(7) 0.0055(7) F12 0.0499(11) 0.0250(9) 0.0544(11) 0.0020(8) 0.0185(9) 0.0101(8) F13 0.0320(8) 0.0429(9) 0.0337(8) -0.0066(7) 0.0122(8) -0.0003(9) F14 0.0253(8) 0.0549(11) 0.0392(9) -0.0074(10) -0.0058(8) 0.0086(7) F15 0.0311(8) 0.0257(8) 0.0376(9) -0.0033(7) 0.0030(7) 0.0009(7) F16 0.0600(12) 0.0303(9) 0.0414(10) -0.0120(8) 0.0177(9) 0.0029(9) F17 0.0795(15) 0.0334(9) 0.0269(9) -0.0120(8) 0.0078(9) -0.0220(10) F18 0.0570(12) 0.0415(10) 0.0280(9) 0.0027(8) -0.0152(8) -0.0204(9) F19 0.0384(9) 0.0277(8) 0.0304(8) 0.0003(7) -0.0091(8) 0.0001(7) F20 0.0336(9) 0.0316(9) 0.0352(9) -0.0126(7) 0.0083(7) -0.0052(7) F21 0.0334(9) 0.0399(10) 0.0761(13) -0.0138(10) 0.0211(10) 0.0032(10) F22 0.0198(8) 0.0453(11) 0.0875(17) 0.0141(11) -0.0021(9) 0.0050(8) F23 0.0294(9) 0.0564(11) 0.0410(10) 0.0144(8) -0.0143(9) -0.0106(9) F24 0.0292(9) 0.0361(9) 0.0225(7) -0.0027(6) -0.0017(6) -0.0032(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 N4 2.169(2) . ? Ag N3 2.181(2) 3_655 ? Ag N1 2.437(2) . ? N1 C1 1.299(3) . ? N1 C9 1.417(3) . ? N2 C2 1.315(3) . ? N2 C1 1.329(3) . ? N3 C2 1.313(3) . ? N3 C15 1.432(3) . ? N3 Ag 2.181(2) 3_645 ? N4 C21 1.147(4) . ? C1 C3 1.537(3) . ? C2 C6 1.542(3) . ? C3 F1 1.342(3) . ? C3 F2 1.351(3) . ? C3 C4 1.544(4) . ? C4 F3A 1.165(7) . ? C4 F4 1.267(4) . ? C4 F3 1.462(5) . ? C4 C5 1.515(4) . ? C4 F4A 1.626(7) . ? C5 F6 1.258(4) . ? C5 F5A 1.284(8) . ? C5 F7 1.320(4) . ? C5 F6A 1.330(6) . ? C5 F5 1.365(4) . ? C5 F7A 1.416(7) . ? C6 F9 1.351(3) . ? C6 F8 1.357(3) . ? C6 C7 1.558(3) . ? C7 F10 1.347(3) . ? C7 F11 1.348(3) . ? C7 C8 1.537(4) . ? C8 F14 1.322(3) . ? C8 F13 1.328(3) . ? C8 F12 1.329(3) . ? C9 C10 1.384(4) . ? C9 C14 1.395(4) . ? C10 F15 1.343(3) . ? C10 C11 1.394(4) . ? C11 F16 1.336(3) . ? C11 C12 1.381(5) . ? C12 F17 1.342(3) . ? C12 C13 1.377(5) . ? C13 F18 1.336(4) . ? C13 C14 1.391(4) . ? C14 F19 1.335(3) . ? C15 C16 1.387(4) . ? C15 C20 1.389(4) . ? C16 F24 1.346(3) . ? C16 C17 1.387(4) . ? C17 F23 1.339(3) . ? C17 C18 1.379(4) . ? C18 F22 1.339(3) . ? C18 C19 1.390(5) . ? C19 F21 1.337(3) . ? C19 C20 1.376(4) . ? C20 F20 1.347(3) . ? C21 C22 1.475(4) . ? C22 C23 1.523(5) . ? C22 H22A 0.9900 . ? C22 H22B 0.9900 . ? C23 C24 1.497(5) . ? C23 H23A 0.9900 . ? C23 H23B 0.9900 . ? C24 H24A 0.9800 . ? C24 H24B 0.9800 . ? C24 H24C 0.9800 . ? 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 N4 Ag N3 155.62(8) . 3_655 ? N4 Ag N1 87.87(8) . . ? N3 Ag N1 116.41(8) 3_655 . ? C1 N1 C9 118.7(2) . . ? C1 N1 Ag 131.72(17) . . ? C9 N1 Ag 108.24(16) . . ? C2 N2 C1 134.9(2) . . ? C2 N3 C15 113.7(2) . . ? C2 N3 Ag 131.40(17) . 3_645 ? C15 N3 Ag 114.79(15) . 3_645 ? C21 N4 Ag 170.2(2) . . ? N1 C1 N2 132.7(2) . . ? N1 C1 C3 115.7(2) . . ? N2 C1 C3 111.2(2) . . ? N3 C2 N2 125.2(2) . . ? N3 C2 C6 115.2(2) . . ? N2 C2 C6 118.9(2) . . ? F1 C3 F2 106.3(2) . . ? F1 C3 C1 112.5(2) . . ? F2 C3 C1 110.0(2) . . ? F1 C3 C4 107.1(2) . . ? F2 C3 C4 107.6(2) . . ? C1 C3 C4 113.0(2) . . ? F3A C4 F4 57.2(4) . . ? F3A C4 F3 46.2(4) . . ? F4 C4 F3 103.4(3) . . ? F3A C4 C5 116.5(4) . . ? F4 C4 C5 114.7(3) . . ? F3 C4 C5 100.4(3) . . ? F3A C4 C3 121.6(4) . . ? F4 C4 C3 112.8(3) . . ? F3 C4 C3 104.6(3) . . ? C5 C4 C3 118.3(2) . . ? F3A C4 F4A 102.9(5) . . ? F4 C4 F4A 46.1(3) . . ? F3 C4 F4A 148.8(3) . . ? C5 C4 F4A 90.1(3) . . ? C3 C4 F4A 95.8(3) . . ? F6 C5 F5A 121.5(5) . . ? F6 C5 F7 111.1(3) . . ? F5A C5 F7 26.9(3) . . ? F6 C5 F6A 56.7(3) . . ? F5A C5 F6A 110.7(6) . . ? F7 C5 F6A 128.8(4) . . ? F6 C5 F5 108.9(3) . . ? F5A C5 F5 78.0(4) . . ? F7 C5 F5 104.9(3) . . ? F6A C5 F5 52.8(3) . . ? F6 C5 F7A 48.5(4) . . ? F5A C5 F7A 106.8(5) . . ? F7 C5 F7A 81.9(4) . . ? F6A C5 F7A 105.3(5) . . ? F5 C5 F7A 156.5(5) . . ? F6 C5 C4 116.1(3) . . ? F5A C5 C4 118.2(6) . . ? F7 C5 C4 111.2(3) . . ? F6A C5 C4 118.5(4) . . ? F5 C5 C4 103.7(3) . . ? F7A C5 C4 94.3(4) . . ? F9 C6 F8 107.10(19) . . ? F9 C6 C2 111.7(2) . . ? F8 C6 C2 109.9(2) . . ? F9 C6 C7 108.3(2) . . ? F8 C6 C7 107.37(19) . . ? C2 C6 C7 112.2(2) . . ? F10 C7 F11 108.0(2) . . ? F10 C7 C8 107.3(2) . . ? F11 C7 C8 107.5(2) . . ? F10 C7 C6 109.2(2) . . ? F11 C7 C6 108.8(2) . . ? C8 C7 C6 115.9(2) . . ? F14 C8 F13 108.4(2) . . ? F14 C8 F12 109.5(2) . . ? F13 C8 F12 107.7(2) . . ? F14 C8 C7 110.9(2) . . ? F13 C8 C7 109.7(2) . . ? F12 C8 C7 110.5(2) . . ? C10 C9 C14 117.1(2) . . ? C10 C9 N1 122.0(2) . . ? C14 C9 N1 120.1(2) . . ? F15 C10 C9 119.4(2) . . ? F15 C10 C11 118.4(3) . . ? C9 C10 C11 122.1(3) . . ? F16 C11 C12 120.5(3) . . ? F16 C11 C10 120.2(3) . . ? C12 C11 C10 119.3(3) . . ? F17 C12 C13 120.3(3) . . ? F17 C12 C11 119.6(3) . . ? C13 C12 C11 120.1(3) . . ? F18 C13 C12 119.9(2) . . ? F18 C13 C14 120.3(3) . . ? C12 C13 C14 119.8(3) . . ? F19 C14 C13 118.3(2) . . ? F19 C14 C9 120.2(2) . . ? C13 C14 C9 121.5(3) . . ? C16 C15 C20 117.0(2) . . ? C16 C15 N3 121.5(2) . . ? C20 C15 N3 121.5(2) . . ? F24 C16 C15 119.4(2) . . ? F24 C16 C17 118.6(3) . . ? C15 C16 C17 122.1(3) . . ? F23 C17 C18 120.2(3) . . ? F23 C17 C16 120.5(3) . . ? C18 C17 C16 119.3(3) . . ? F22 C18 C17 120.5(3) . . ? F22 C18 C19 119.5(3) . . ? C17 C18 C19 120.0(3) . . ? F21 C19 C20 120.6(3) . . ? F21 C19 C18 120.0(3) . . ? C20 C19 C18 119.4(3) . . ? F20 C20 C19 118.4(3) . . ? F20 C20 C15 119.3(2) . . ? C19 C20 C15 122.3(3) . . ? N4 C21 C22 178.5(3) . . ? C21 C22 C23 112.5(3) . . ? C21 C22 H22A 109.1 . . ? C23 C22 H22A 109.1 . . ? C21 C22 H22B 109.1 . . ? C23 C22 H22B 109.1 . . ? H22A C22 H22B 107.8 . . ? C24 C23 C22 113.3(3) . . ? C24 C23 H23A 108.9 . . ? C22 C23 H23A 108.9 . . ? C24 C23 H23B 108.9 . . ? C22 C23 H23B 108.9 . . ? H23A C23 H23B 107.7 . . ? C23 C24 H24A 109.5 . . ? C23 C24 H24B 109.5 . . ? H24A C24 H24B 109.5 . . ? C23 C24 H24C 109.5 . . ? H24A C24 H24C 109.5 . . ? H24B C24 H24C 109.5 . . ? _diffrn_measured_fraction_theta_max 1.000 _diffrn_reflns_theta_full 26.00 _diffrn_measured_fraction_theta_full 1.000 _refine_diff_density_max 0.545 _refine_diff_density_min -0.297 _refine_diff_density_rms 0.057 #===END data_dias300s _database_code_depnum_ccdc_archive 'CCDC 812162' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common '[N{(C3F7)C(2,6-Cl2C6H3)N}2]AgN(C2H5)3' _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C26 H21 Ag Cl4 F14 N4' _chemical_formula_weight 905.14 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' F F 0.0171 0.0103 '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 Monoclinic _symmetry_space_group_name_H-M P2(1)/n loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, -y-1/2, z-1/2' _cell_length_a 11.0348(7) _cell_length_b 26.8261(17) _cell_length_c 11.6999(7) _cell_angle_alpha 90.00 _cell_angle_beta 105.5030(10) _cell_angle_gamma 90.00 _cell_volume 3337.4(4) _cell_formula_units_Z 4 _cell_measurement_temperature 100(2) _cell_measurement_reflns_used 8087 _cell_measurement_theta_min 2.25 _cell_measurement_theta_max 28.27 _exptl_crystal_description blocks _exptl_crystal_colour colorless _exptl_crystal_size_max 0.17 _exptl_crystal_size_mid 0.12 _exptl_crystal_size_min 0.05 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.801 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1784 _exptl_absorpt_coefficient_mu 1.029 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.8413 _exptl_absorpt_correction_T_max 0.9504 _exptl_absorpt_process_details SADABS _exptl_special_details ; ? ; _diffrn_ambient_temperature 100(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 'CCD area detector' _diffrn_measurement_method 'phi and omega scans' _diffrn_detector_area_resol_mean ? _diffrn_reflns_number 29716 _diffrn_reflns_av_R_equivalents 0.0291 _diffrn_reflns_av_sigmaI/netI 0.0288 _diffrn_reflns_limit_h_min -14 _diffrn_reflns_limit_h_max 14 _diffrn_reflns_limit_k_min -35 _diffrn_reflns_limit_k_max 35 _diffrn_reflns_limit_l_min -15 _diffrn_reflns_limit_l_max 15 _diffrn_reflns_theta_min 2.06 _diffrn_reflns_theta_max 28.28 _reflns_number_total 8016 _reflns_number_gt 6747 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Bruker SMART' _computing_cell_refinement 'Bruker SMART' _computing_data_reduction 'Bruker SAINT' _computing_structure_solution 'SHELXS-97 (Sheldrick, 2008)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 2008)' _computing_molecular_graphics 'Bruker SHELXTL' _computing_publication_material 'Bruker SHELXTL' _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^)+(0.0500P)^2^+2.6799P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment constr _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 8016 _refine_ls_number_parameters 457 _refine_ls_number_restraints 36 _refine_ls_R_factor_all 0.0458 _refine_ls_R_factor_gt 0.0370 _refine_ls_wR_factor_ref 0.0937 _refine_ls_wR_factor_gt 0.0882 _refine_ls_goodness_of_fit_ref 1.025 _refine_ls_restrained_S_all 1.030 _refine_ls_shift/su_max 0.002 _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 0.779356(17) 0.496775(6) 0.828609(16) 0.02063(6) Uani 1 1 d . A . Cl1 Cl 0.93050(6) 0.33871(2) 0.80320(6) 0.02701(14) Uani 1 1 d . . . Cl4 Cl 0.63419(8) 0.24060(3) 0.75742(6) 0.03708(17) Uani 1 1 d . . . Cl3 Cl 0.66525(7) 0.30865(3) 0.33193(6) 0.03576(16) Uani 1 1 d . . . Cl2 Cl 0.57294(8) 0.44439(3) 0.93424(8) 0.04102(19) Uani 1 1 d . . . N1 N 0.74201(19) 0.42136(7) 0.77809(17) 0.0192(4) Uani 1 1 d . . . N2 N 0.62537(19) 0.35883(7) 0.66372(18) 0.0211(4) Uani 1 1 d . . . N3 N 0.5410(2) 0.29551(8) 0.52472(18) 0.0225(4) Uani 1 1 d . . . N4 N 0.8004(2) 0.57094(8) 0.90387(19) 0.0241(4) Uani 1 1 d D . . C1 C 0.6752(2) 0.40276(8) 0.6754(2) 0.0183(4) Uani 1 1 d . . . C2 C 0.5343(2) 0.33661(9) 0.5781(2) 0.0198(5) Uani 1 1 d . . . C3 C 0.6728(2) 0.43585(9) 0.5671(2) 0.0207(5) Uani 1 1 d . . . C4 C 0.8006(2) 0.43824(10) 0.5364(2) 0.0256(5) Uani 1 1 d . . . C5 C 0.7984(3) 0.46160(11) 0.4149(3) 0.0350(7) Uani 1 1 d . . . C6 C 0.4010(2) 0.35808(10) 0.5572(2) 0.0250(5) Uani 1 1 d . B . C7 C 0.3240(3) 0.33292(11) 0.6321(4) 0.0431(8) Uani 1 1 d . . . C8 C 0.1914(4) 0.35365(16) 0.6219(4) 0.0584(11) Uani 1 1 d . B . C9 C 0.7523(2) 0.38887(9) 0.8763(2) 0.0213(5) Uani 1 1 d . . . C10 C 0.8376(2) 0.34904(9) 0.8987(2) 0.0217(5) Uani 1 1 d . . . C11 C 0.8506(3) 0.31751(10) 0.9951(2) 0.0284(6) Uani 1 1 d . . . H11 H 0.9074 0.2902 1.0066 0.034 Uiso 1 1 calc R . . C12 C 0.7797(3) 0.32622(11) 1.0742(3) 0.0382(7) Uani 1 1 d . . . H12 H 0.7891 0.3052 1.1414 0.046 Uiso 1 1 calc R . . C13 C 0.6950(3) 0.36547(11) 1.0561(3) 0.0394(7) Uani 1 1 d . . . H13 H 0.6464 0.3716 1.1105 0.047 Uiso 1 1 calc R . . C14 C 0.6821(3) 0.39571(9) 0.9575(2) 0.0292(6) Uani 1 1 d . . . C15 C 0.6614(2) 0.27361(9) 0.5469(2) 0.0242(5) Uani 1 1 d . . . C16 C 0.7294(3) 0.27602(10) 0.4624(2) 0.0269(5) Uani 1 1 d . . . C17 C 0.8472(3) 0.25427(11) 0.4801(3) 0.0366(7) Uani 1 1 d . . . H17 H 0.8911 0.2562 0.4206 0.044 Uiso 1 1 calc R . . C18 C 0.8993(3) 0.22985(12) 0.5854(3) 0.0412(7) Uani 1 1 d . . . H18 H 0.9806 0.2155 0.5992 0.049 Uiso 1 1 calc R . . C19 C 0.8346(3) 0.22608(11) 0.6710(3) 0.0383(7) Uani 1 1 d . . . H19 H 0.8710 0.2092 0.7434 0.046 Uiso 1 1 calc R . . C20 C 0.7163(3) 0.24712(10) 0.6505(2) 0.0283(6) Uani 1 1 d . . . C21 C 0.6916(6) 0.6027(3) 0.8314(6) 0.0357(17) Uiso 0.423(5) 1 d PD A 1 H21A H 0.7112 0.6135 0.7575 0.043 Uiso 0.423(5) 1 calc PR A 1 H21B H 0.6836 0.6329 0.8773 0.043 Uiso 0.423(5) 1 calc PR A 1 C22 C 0.7904(6) 0.5718(2) 1.0271(5) 0.0281(15) Uiso 0.423(5) 1 d PD A 1 H22A H 0.7038 0.5628 1.0285 0.034 Uiso 0.423(5) 1 calc PR A 1 H22B H 0.8085 0.6057 1.0602 0.034 Uiso 0.423(5) 1 calc PR A 1 C23 C 0.9180(7) 0.5963(3) 0.8943(6) 0.0371(17) Uiso 0.423(5) 1 d PD A 1 H23A H 0.9910 0.5814 0.9526 0.044 Uiso 0.423(5) 1 calc PR A 1 H23B H 0.9141 0.6320 0.9149 0.044 Uiso 0.423(5) 1 calc PR A 1 C24 C 0.5637(7) 0.5743(3) 0.7989(8) 0.026(2) Uiso 0.423(5) 1 d PD A 1 H24A H 0.4976 0.5962 0.7528 0.040 Uiso 0.423(5) 1 calc PR A 1 H24B H 0.5428 0.5641 0.8718 0.040 Uiso 0.423(5) 1 calc PR A 1 H24C H 0.5704 0.5447 0.7518 0.040 Uiso 0.423(5) 1 calc PR A 1 C26 C 0.9390(8) 0.5922(3) 0.7671(7) 0.031(2) Uiso 0.423(5) 1 d PD A 1 H26A H 1.0171 0.6094 0.7659 0.046 Uiso 0.423(5) 1 calc PR A 1 H26B H 0.8681 0.6077 0.7092 0.046 Uiso 0.423(5) 1 calc PR A 1 H26C H 0.9449 0.5570 0.7468 0.046 Uiso 0.423(5) 1 calc PR A 1 C25 C 0.8824(8) 0.5353(3) 1.1014(7) 0.032(2) Uiso 0.423(5) 1 d PD A 1 H25A H 0.8759 0.5362 1.1832 0.049 Uiso 0.423(5) 1 calc PR A 1 H25B H 0.9680 0.5444 1.0999 0.049 Uiso 0.423(5) 1 calc PR A 1 H25C H 0.8631 0.5016 1.0692 0.049 Uiso 0.423(5) 1 calc PR A 1 C21A C 0.6753(4) 0.58678(18) 0.9158(4) 0.0282(11) Uiso 0.577(5) 1 d PD A 2 H21C H 0.6814 0.6213 0.9469 0.034 Uiso 0.577(5) 1 calc PR A 2 H21D H 0.6506 0.5649 0.9739 0.034 Uiso 0.577(5) 1 calc PR A 2 C22A C 0.8881(5) 0.56770(19) 1.0278(4) 0.0347(12) Uiso 0.577(5) 1 d PD A 2 H22C H 0.8831 0.5994 1.0695 0.042 Uiso 0.577(5) 1 calc PR A 2 H22D H 0.9754 0.5643 1.0212 0.042 Uiso 0.577(5) 1 calc PR A 2 C23A C 0.8519(5) 0.60790(18) 0.8364(5) 0.0316(12) Uiso 0.577(5) 1 d PD A 2 H23C H 0.8784 0.6378 0.8864 0.038 Uiso 0.577(5) 1 calc PR A 2 H23D H 0.7847 0.6182 0.7658 0.038 Uiso 0.577(5) 1 calc PR A 2 C24A C 0.5758(6) 0.5847(3) 0.7998(6) 0.0294(17) Uiso 0.577(5) 1 d PD A 2 H24D H 0.4951 0.5954 0.8117 0.044 Uiso 0.577(5) 1 calc PR A 2 H24E H 0.5681 0.5504 0.7696 0.044 Uiso 0.577(5) 1 calc PR A 2 H24F H 0.5991 0.6068 0.7425 0.044 Uiso 0.577(5) 1 calc PR A 2 C25A C 0.8611(6) 0.5242(2) 1.1044(5) 0.0333(16) Uiso 0.577(5) 1 d PD A 2 H25D H 0.9222 0.5249 1.1825 0.050 Uiso 0.577(5) 1 calc PR A 2 H25E H 0.8682 0.4924 1.0652 0.050 Uiso 0.577(5) 1 calc PR A 2 H25F H 0.7760 0.5276 1.1139 0.050 Uiso 0.577(5) 1 calc PR A 2 C26A C 0.9644(6) 0.5883(2) 0.7957(6) 0.0334(16) Uiso 0.577(5) 1 d PD A 2 H26D H 0.9945 0.6145 0.7517 0.050 Uiso 0.577(5) 1 calc PR A 2 H26E H 0.9384 0.5592 0.7444 0.050 Uiso 0.577(5) 1 calc PR A 2 H26F H 1.0322 0.5788 0.8652 0.050 Uiso 0.577(5) 1 calc PR A 2 F1 F 0.58826(13) 0.41807(6) 0.46919(12) 0.0255(3) Uani 1 1 d . . . F2 F 0.63776(15) 0.48307(5) 0.58418(14) 0.0291(3) Uani 1 1 d . . . F3 F 0.84603(16) 0.39170(6) 0.53733(15) 0.0355(4) Uani 1 1 d . . . F4 F 0.88275(17) 0.46493(8) 0.61954(15) 0.0458(5) Uani 1 1 d . . . F5 F 0.74236(19) 0.43210(8) 0.32683(15) 0.0484(5) Uani 1 1 d . . . F6 F 0.91530(19) 0.46746(9) 0.40793(16) 0.0552(6) Uani 1 1 d . . . F7 F 0.7416(3) 0.50451(8) 0.4010(2) 0.0840(10) Uani 1 1 d . . . F8 F 0.33722(17) 0.35367(9) 0.44261(16) 0.0577(6) Uani 1 1 d . . . F9 F 0.40466(15) 0.40712(6) 0.58397(18) 0.0397(4) Uani 1 1 d . . . F10 F 0.3859(3) 0.32615(17) 0.7377(3) 0.0689(11) Uani 0.70 1 d P B 1 F11 F 0.2912(3) 0.28693(10) 0.5770(4) 0.0709(12) Uani 0.70 1 d P B 1 F10A F 0.3859(8) 0.3563(3) 0.7526(7) 0.053(2) Uiso 0.30 1 d P B 2 F11A F 0.3502(7) 0.2857(3) 0.6604(6) 0.0430(16) Uiso 0.30 1 d P B 2 F12 F 0.1309(3) 0.3714(2) 0.5200(4) 0.1036(18) Uani 0.70 1 d P B 1 F13 F 0.1234(3) 0.32649(14) 0.6675(5) 0.0661(12) Uani 0.70 1 d P B 1 F14 F 0.2133(3) 0.39666(11) 0.6933(4) 0.0663(11) Uani 0.70 1 d P B 1 F13A F 0.1307(9) 0.3198(4) 0.5303(8) 0.076(2) Uiso 0.30 1 d P B 2 F12A F 0.1666(9) 0.3933(4) 0.6056(11) 0.070(2) Uiso 0.30 1 d P B 2 F14A F 0.1640(10) 0.3279(4) 0.7261(8) 0.063(3) Uiso 0.30 1 d P B 2 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 0.02337(10) 0.01514(9) 0.02341(10) -0.00323(7) 0.00631(7) -0.00162(7) Cl1 0.0240(3) 0.0273(3) 0.0323(3) -0.0013(3) 0.0120(2) 0.0017(2) Cl4 0.0524(4) 0.0276(3) 0.0310(3) 0.0039(3) 0.0106(3) -0.0041(3) Cl3 0.0340(4) 0.0469(4) 0.0289(3) 0.0026(3) 0.0128(3) 0.0044(3) Cl2 0.0532(5) 0.0273(3) 0.0567(5) 0.0084(3) 0.0394(4) 0.0112(3) N1 0.0225(10) 0.0163(9) 0.0201(10) -0.0015(8) 0.0078(8) -0.0022(8) N2 0.0230(10) 0.0173(9) 0.0236(10) -0.0007(8) 0.0070(8) -0.0031(8) N3 0.0226(10) 0.0209(10) 0.0236(10) -0.0030(8) 0.0055(8) -0.0035(8) N4 0.0249(11) 0.0195(10) 0.0273(11) -0.0042(8) 0.0060(9) 0.0013(8) C1 0.0173(11) 0.0177(10) 0.0223(11) -0.0019(9) 0.0094(9) 0.0005(9) C2 0.0197(11) 0.0197(11) 0.0221(11) 0.0009(9) 0.0088(9) -0.0044(9) C3 0.0216(12) 0.0186(11) 0.0228(12) -0.0035(9) 0.0076(9) -0.0038(9) C4 0.0265(13) 0.0292(13) 0.0228(12) -0.0056(10) 0.0096(10) -0.0080(11) C5 0.0457(17) 0.0321(15) 0.0341(15) -0.0012(12) 0.0224(13) -0.0110(13) C6 0.0228(12) 0.0262(12) 0.0280(13) -0.0056(10) 0.0101(10) -0.0042(10) C7 0.0441(18) 0.0266(14) 0.072(2) -0.0003(15) 0.0393(18) -0.0026(13) C8 0.050(2) 0.058(2) 0.086(3) -0.005(2) 0.050(2) -0.0042(18) C9 0.0253(12) 0.0179(11) 0.0209(11) -0.0045(9) 0.0066(10) -0.0047(9) C10 0.0234(12) 0.0200(11) 0.0227(12) -0.0038(9) 0.0081(10) -0.0029(9) C11 0.0365(15) 0.0220(12) 0.0256(13) 0.0003(10) 0.0062(11) 0.0019(11) C12 0.062(2) 0.0271(14) 0.0300(15) 0.0078(12) 0.0204(14) 0.0041(14) C13 0.063(2) 0.0309(15) 0.0342(15) 0.0028(12) 0.0306(15) 0.0049(14) C14 0.0428(16) 0.0183(12) 0.0316(14) -0.0009(10) 0.0187(12) 0.0044(11) C15 0.0253(13) 0.0159(11) 0.0295(13) -0.0078(10) 0.0045(10) -0.0033(9) C16 0.0258(13) 0.0254(12) 0.0282(13) -0.0060(11) 0.0048(11) 0.0006(10) C17 0.0308(15) 0.0356(15) 0.0442(17) -0.0106(13) 0.0116(13) 0.0036(12) C18 0.0314(16) 0.0334(15) 0.055(2) -0.0064(14) 0.0059(14) 0.0096(13) C19 0.0405(17) 0.0255(14) 0.0420(17) -0.0005(12) -0.0010(14) 0.0069(12) C20 0.0349(15) 0.0181(11) 0.0303(14) -0.0035(10) 0.0060(11) -0.0023(10) F1 0.0245(7) 0.0290(8) 0.0212(7) 0.0018(6) 0.0033(6) -0.0070(6) F2 0.0416(9) 0.0180(7) 0.0304(8) 0.0035(6) 0.0144(7) 0.0039(7) F3 0.0327(9) 0.0395(9) 0.0400(9) 0.0066(8) 0.0196(7) 0.0085(7) F4 0.0375(10) 0.0716(13) 0.0329(9) -0.0204(9) 0.0171(8) -0.0344(9) F5 0.0518(11) 0.0695(13) 0.0248(9) -0.0030(8) 0.0120(8) -0.0243(10) F6 0.0527(12) 0.0844(15) 0.0376(10) -0.0108(10) 0.0281(9) -0.0389(11) F7 0.155(3) 0.0440(12) 0.0863(19) 0.0355(12) 0.091(2) 0.0330(14) F8 0.0272(9) 0.1092(18) 0.0333(10) -0.0162(11) 0.0021(8) 0.0222(10) F9 0.0301(9) 0.0197(7) 0.0738(13) 0.0037(8) 0.0218(9) 0.0010(6) F10 0.068(2) 0.092(3) 0.065(2) 0.047(2) 0.0498(19) 0.027(2) F11 0.063(2) 0.0261(13) 0.152(4) -0.0288(19) 0.079(3) -0.0221(14) F12 0.0342(18) 0.202(6) 0.080(3) 0.037(3) 0.0251(18) 0.048(3) F13 0.045(2) 0.058(2) 0.120(4) 0.001(2) 0.063(3) -0.0064(17) F14 0.075(2) 0.0385(16) 0.112(3) -0.0140(18) 0.071(2) 0.0018(15) _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 N1 2.1170(19) . ? Ag N4 2.163(2) . ? Cl1 C10 1.729(2) . ? Cl4 C20 1.739(3) . ? Cl3 C16 1.737(3) . ? Cl2 C14 1.748(3) . ? N1 C1 1.327(3) . ? N1 C9 1.422(3) . ? N2 C1 1.292(3) . ? N2 C2 1.353(3) . ? N3 C2 1.279(3) . ? N3 C15 1.413(3) . ? N4 C23A 1.473(5) . ? N4 C22 1.475(6) . ? N4 C21A 1.486(5) . ? N4 C23 1.497(7) . ? N4 C22A 1.515(5) . ? N4 C21 1.530(7) . ? C1 C3 1.542(3) . ? C2 C6 1.536(3) . ? C3 F2 1.355(3) . ? C3 F1 1.356(3) . ? C3 C4 1.546(3) . ? C4 F3 1.345(3) . ? C4 F4 1.345(3) . ? C4 C5 1.548(4) . ? C5 F7 1.300(4) . ? C5 F5 1.315(3) . ? C5 F6 1.324(3) . ? C6 F8 1.343(3) . ? C6 F9 1.350(3) . ? C6 C7 1.531(4) . ? C7 F10 1.256(5) . ? C7 F11A 1.321(7) . ? C7 F11 1.394(4) . ? C7 F10A 1.528(9) . ? C7 C8 1.539(5) . ? C8 F12A 1.102(10) . ? C8 F13 1.262(5) . ? C8 F12 1.292(6) . ? C8 F14 1.407(5) . ? C8 F13A 1.427(10) . ? C8 F14A 1.501(11) . ? C9 C14 1.389(4) . ? C9 C10 1.402(3) . ? C10 C11 1.386(4) . ? C11 C12 1.383(4) . ? C11 H11 0.9500 . ? C12 C13 1.386(4) . ? C12 H12 0.9500 . ? C13 C14 1.386(4) . ? C13 H13 0.9500 . ? C15 C16 1.394(4) . ? C15 C20 1.395(4) . ? C16 C17 1.389(4) . ? C17 C18 1.378(5) . ? C17 H17 0.9500 . ? C18 C19 1.381(5) . ? C18 H18 0.9500 . ? C19 C20 1.383(4) . ? C19 H19 0.9500 . ? C21 C24 1.558(8) . ? C21 H21A 0.9900 . ? C21 H21B 0.9900 . ? C22 C25 1.507(8) . ? C22 H22A 0.9900 . ? C22 H22B 0.9900 . ? C23 C26 1.571(8) . ? C23 H23A 0.9900 . ? C23 H23B 0.9900 . ? C24 H24A 0.9800 . ? C24 H24B 0.9800 . ? C24 H24C 0.9800 . ? C26 H26A 0.9800 . ? C26 H26B 0.9800 . ? C26 H26C 0.9800 . ? C25 H25A 0.9800 . ? C25 H25B 0.9800 . ? C25 H25C 0.9800 . ? C21A C24A 1.502(7) . ? C21A H21C 0.9900 . ? C21A H21D 0.9900 . ? C22A C25A 1.549(7) . ? C22A H22C 0.9900 . ? C22A H22D 0.9900 . ? C23A C26A 1.536(7) . ? C23A H23C 0.9900 . ? C23A H23D 0.9900 . ? C24A H24D 0.9800 . ? C24A H24E 0.9800 . ? C24A H24F 0.9800 . ? C25A H25D 0.9800 . ? C25A H25E 0.9800 . ? C25A H25F 0.9800 . ? C26A H26D 0.9800 . ? C26A H26E 0.9800 . ? C26A H26F 0.9800 . ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag N1 Ag N4 169.86(8) . . ? C1 N1 C9 113.9(2) . . ? C1 N1 Ag 129.15(16) . . ? C9 N1 Ag 113.12(15) . . ? C1 N2 C2 133.7(2) . . ? C2 N3 C15 116.3(2) . . ? C23A N4 C22 130.9(4) . . ? C23A N4 C21A 111.1(3) . . ? C22 N4 C21A 65.8(3) . . ? C23A N4 C23 35.6(3) . . ? C22 N4 C23 111.0(4) . . ? C21A N4 C23 136.3(4) . . ? C23A N4 C22A 108.2(3) . . ? C22 N4 C22A 42.4(3) . . ? C21A N4 C22A 107.4(3) . . ? C23 N4 C22A 75.6(4) . . ? C23A N4 C21 71.7(3) . . ? C22 N4 C21 106.3(4) . . ? C21A N4 C21 44.1(3) . . ? C23 N4 C21 105.9(4) . . ? C22A N4 C21 140.2(4) . . ? C23A N4 Ag 114.6(2) . . ? C22 N4 Ag 112.6(3) . . ? C21A N4 Ag 107.5(2) . . ? C23 N4 Ag 112.9(3) . . ? C22A N4 Ag 108.0(2) . . ? C21 N4 Ag 107.7(3) . . ? N2 C1 N1 123.8(2) . . ? N2 C1 C3 121.6(2) . . ? N1 C1 C3 114.3(2) . . ? N3 C2 N2 127.8(2) . . ? N3 C2 C6 115.0(2) . . ? N2 C2 C6 116.2(2) . . ? F2 C3 F1 107.12(19) . . ? F2 C3 C1 111.07(19) . . ? F1 C3 C1 110.41(19) . . ? F2 C3 C4 108.01(19) . . ? F1 C3 C4 106.43(19) . . ? C1 C3 C4 113.5(2) . . ? F3 C4 F4 108.1(2) . . ? F3 C4 C3 108.7(2) . . ? F4 C4 C3 109.6(2) . . ? F3 C4 C5 107.3(2) . . ? F4 C4 C5 106.9(2) . . ? C3 C4 C5 116.0(2) . . ? F7 C5 F5 109.0(3) . . ? F7 C5 F6 109.4(3) . . ? F5 C5 F6 106.6(2) . . ? F7 C5 C4 111.2(2) . . ? F5 C5 C4 111.4(2) . . ? F6 C5 C4 109.2(3) . . ? F8 C6 F9 107.0(2) . . ? F8 C6 C7 108.0(2) . . ? F9 C6 C7 106.5(2) . . ? F8 C6 C2 110.5(2) . . ? F9 C6 C2 111.1(2) . . ? C7 C6 C2 113.5(2) . . ? F10 C7 F11A 65.8(4) . . ? F10 C7 F11 109.4(4) . . ? F11A C7 F11 44.0(3) . . ? F10 C7 F10A 32.8(3) . . ? F11A C7 F10A 98.5(5) . . ? F11 C7 F10A 141.9(5) . . ? F10 C7 C6 112.8(3) . . ? F11A C7 C6 116.6(4) . . ? F11 C7 C6 103.9(3) . . ? F10A C7 C6 99.6(4) . . ? F10 C7 C8 112.6(3) . . ? F11A C7 C8 120.4(4) . . ? F11 C7 C8 99.2(3) . . ? F10A C7 C8 96.0(4) . . ? C6 C7 C8 117.3(3) . . ? F12A C8 F13 118.9(6) . . ? F12A C8 F12 56.1(6) . . ? F13 C8 F12 112.6(5) . . ? F12A C8 F14 46.1(6) . . ? F13 C8 F14 104.5(4) . . ? F12 C8 F14 102.2(4) . . ? F12A C8 F13A 116.0(9) . . ? F13 C8 F13A 74.8(5) . . ? F12 C8 F13A 61.1(5) . . ? F14 C8 F13A 159.8(6) . . ? F12A C8 F14A 119.4(8) . . ? F13 C8 F14A 28.2(4) . . ? F12 C8 F14A 138.8(5) . . ? F14 C8 F14A 86.3(5) . . ? F13A C8 F14A 99.3(6) . . ? F12A C8 C7 123.3(6) . . ? F13 C8 C7 114.8(4) . . ? F12 C8 C7 116.7(3) . . ? F14 C8 C7 104.0(3) . . ? F13A C8 C7 94.2(5) . . ? F14A C8 C7 99.5(5) . . ? C14 C9 C10 116.2(2) . . ? C14 C9 N1 122.2(2) . . ? C10 C9 N1 121.5(2) . . ? C11 C10 C9 122.4(2) . . ? C11 C10 Cl1 118.5(2) . . ? C9 C10 Cl1 119.05(19) . . ? C12 C11 C10 119.2(3) . . ? C12 C11 H11 120.4 . . ? C10 C11 H11 120.4 . . ? C11 C12 C13 120.3(3) . . ? C11 C12 H12 119.8 . . ? C13 C12 H12 119.8 . . ? C14 C13 C12 119.2(3) . . ? C14 C13 H13 120.4 . . ? C12 C13 H13 120.4 . . ? C13 C14 C9 122.7(3) . . ? C13 C14 Cl2 118.7(2) . . ? C9 C14 Cl2 118.6(2) . . ? C16 C15 C20 116.7(2) . . ? C16 C15 N3 120.6(2) . . ? C20 C15 N3 122.7(2) . . ? C17 C16 C15 122.3(3) . . ? C17 C16 Cl3 119.2(2) . . ? C15 C16 Cl3 118.5(2) . . ? C18 C17 C16 118.9(3) . . ? C18 C17 H17 120.5 . . ? C16 C17 H17 120.5 . . ? C17 C18 C19 120.6(3) . . ? C17 C18 H18 119.7 . . ? C19 C18 H18 119.7 . . ? C18 C19 C20 119.5(3) . . ? C18 C19 H19 120.3 . . ? C20 C19 H19 120.3 . . ? C19 C20 C15 121.9(3) . . ? C19 C20 Cl4 118.9(2) . . ? C15 C20 Cl4 119.2(2) . . ? N4 C21 C24 112.9(5) . . ? N4 C21 H21A 109.0 . . ? C24 C21 H21A 109.0 . . ? N4 C21 H21B 109.0 . . ? C24 C21 H21B 109.0 . . ? H21A C21 H21B 107.8 . . ? N4 C22 C25 109.8(5) . . ? N4 C22 H22A 109.7 . . ? C25 C22 H22A 109.7 . . ? N4 C22 H22B 109.7 . . ? C25 C22 H22B 109.7 . . ? H22A C22 H22B 108.2 . . ? N4 C23 C26 112.9(6) . . ? N4 C23 H23A 109.0 . . ? C26 C23 H23A 109.0 . . ? N4 C23 H23B 109.0 . . ? C26 C23 H23B 109.0 . . ? H23A C23 H23B 107.8 . . ? C21 C24 H24A 109.5 . . ? C21 C24 H24B 109.5 . . ? H24A C24 H24B 109.5 . . ? C21 C24 H24C 109.5 . . ? H24A C24 H24C 109.5 . . ? H24B C24 H24C 109.5 . . ? C23 C26 H26A 109.5 . . ? C23 C26 H26B 109.5 . . ? H26A C26 H26B 109.5 . . ? C23 C26 H26C 109.5 . . ? H26A C26 H26C 109.5 . . ? H26B C26 H26C 109.5 . . ? C22 C25 H25A 109.5 . . ? C22 C25 H25B 109.5 . . ? H25A C25 H25B 109.5 . . ? C22 C25 H25C 109.5 . . ? H25A C25 H25C 109.5 . . ? H25B C25 H25C 109.5 . . ? N4 C21A C24A 112.2(4) . . ? N4 C21A H21C 109.2 . . ? C24A C21A H21C 109.2 . . ? N4 C21A H21D 109.2 . . ? C24A C21A H21D 109.2 . . ? H21C C21A H21D 107.9 . . ? N4 C22A C25A 115.1(4) . . ? N4 C22A H22C 108.5 . . ? C25A C22A H22C 108.5 . . ? N4 C22A H22D 108.5 . . ? C25A C22A H22D 108.5 . . ? H22C C22A H22D 107.5 . . ? N4 C23A C26A 113.3(4) . . ? N4 C23A H23C 108.9 . . ? C26A C23A H23C 108.9 . . ? N4 C23A H23D 108.9 . . ? C26A C23A H23D 108.9 . . ? H23C C23A H23D 107.7 . . ? C21A C24A H24D 109.5 . . ? C21A C24A H24E 109.5 . . ? H24D C24A H24E 109.5 . . ? C21A C24A H24F 109.5 . . ? H24D C24A H24F 109.5 . . ? H24E C24A H24F 109.5 . . ? C22A C25A H25D 109.5 . . ? C22A C25A H25E 109.5 . . ? H25D C25A H25E 109.5 . . ? C22A C25A H25F 109.5 . . ? H25D C25A H25F 109.5 . . ? H25E C25A H25F 109.5 . . ? C23A C26A H26D 109.5 . . ? C23A C26A H26E 109.5 . . ? H26D C26A H26E 109.5 . . ? C23A C26A H26F 109.5 . . ? H26D C26A H26F 109.5 . . ? H26E C26A H26F 109.5 . . ? _diffrn_measured_fraction_theta_max 0.967 _diffrn_reflns_theta_full 28.28 _diffrn_measured_fraction_theta_full 0.967 _refine_diff_density_max 0.761 _refine_diff_density_min -0.511 _refine_diff_density_rms 0.091 #===END