# Electronic Supplementary Material (ESI) for Dalton Transactions # This journal is © The Royal Society of Chemistry 2011 # Attachment '- TAPCuAg.cif' data_publication_text #TrackingRef '- TAPCuAg.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 _publ_contact_author_fax 817-272-3808 loop_ _publ_author_name _publ_author_address C.Santini ;Department of Chemistry and Biochemistry The University of Texas at Arlington 700 Planetarium Place, Room 130 CPB Arlington, Texas 76019-0065, USA ; 'Rasika Dias' '' J.Flores '' M.Pellei '' B.Morresi '' G.L.Giancarlo '' S.Singh '' Y.Kobayashi '' M.Yousufuddin '' #===END data_dias200s _database_code_depnum_ccdc_archive 'CCDC 818790' #TrackingRef '- TAPCuAg.cif' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common (N((C3F7)C(C6F5)N)2)Ag(PPh3)2 _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C56 H30 Ag F24 N3 P2' _chemical_formula_weight 1370.64 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' P P 0.1023 0.0942 '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 11.3132(4) _cell_length_b 13.4430(5) _cell_length_c 18.4935(7) _cell_angle_alpha 75.796(1) _cell_angle_beta 77.788(1) _cell_angle_gamma 86.892(1) _cell_volume 2664.86(17) _cell_formula_units_Z 2 _cell_measurement_temperature 100(2) _cell_measurement_reflns_used 8504 _cell_measurement_theta_min 2.32 _cell_measurement_theta_max 28.28 _exptl_crystal_description parallelpiped _exptl_crystal_colour colorless _exptl_crystal_size_max 0.20 _exptl_crystal_size_mid 0.16 _exptl_crystal_size_min 0.07 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.708 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1360 _exptl_absorpt_coefficient_mu 0.566 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.8953 _exptl_absorpt_correction_T_max 0.9615 _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 21671 _diffrn_reflns_av_R_equivalents 0.0213 _diffrn_reflns_av_sigmaI/netI 0.0303 _diffrn_reflns_limit_h_min -13 _diffrn_reflns_limit_h_max 13 _diffrn_reflns_limit_k_min -16 _diffrn_reflns_limit_k_max 16 _diffrn_reflns_limit_l_min -22 _diffrn_reflns_limit_l_max 22 _diffrn_reflns_theta_min 1.71 _diffrn_reflns_theta_max 26.00 _reflns_number_total 10405 _reflns_number_gt 9256 _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^)+(0.0491P)^2^+2.0077P] 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 10405 _refine_ls_number_parameters 775 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0393 _refine_ls_R_factor_gt 0.0342 _refine_ls_wR_factor_ref 0.0901 _refine_ls_wR_factor_gt 0.0869 _refine_ls_goodness_of_fit_ref 1.041 _refine_ls_restrained_S_all 1.041 _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 0.539784(15) 0.429103(13) 0.254297(10) 0.01843(6) Uani 1 1 d . . . P1 P 0.67918(5) 0.53960(4) 0.28332(3) 0.01783(13) Uani 1 1 d . . . P2 P 0.31844(5) 0.43690(5) 0.27612(3) 0.01855(13) Uani 1 1 d . . . N1 N 0.59876(18) 0.26627(15) 0.22838(11) 0.0198(4) Uani 1 1 d . . . N2 N 0.74184(18) 0.15755(15) 0.16600(11) 0.0215(4) Uani 1 1 d . . . N3 N 0.73544(18) -0.02355(15) 0.19910(12) 0.0221(4) Uani 1 1 d . . . C1 C 0.6900(2) 0.24300(18) 0.17747(13) 0.0206(5) Uani 1 1 d . . . C2 C 0.7471(2) 0.06448(18) 0.21265(13) 0.0206(5) Uani 1 1 d . . . C3 C 0.7446(2) 0.33594(19) 0.11335(15) 0.0261(5) Uani 1 1 d . . . C4 C 0.6702(3) 0.3821(2) 0.05279(16) 0.0332(6) Uani 1 1 d . . . C5 C 0.6356(3) 0.3097(2) 0.00866(16) 0.0390(7) Uani 1 1 d . . . C6 C 0.7930(2) 0.05560(19) 0.28675(14) 0.0245(5) Uani 1 1 d . . . C7 C 0.9271(2) 0.0233(2) 0.28412(16) 0.0309(6) Uani 1 1 d . . . C8 C 1.0218(3) 0.0966(2) 0.22794(17) 0.0376(7) Uani 1 1 d . . . C9 C 0.5332(2) 0.18539(17) 0.28365(13) 0.0193(5) Uani 1 1 d . . . C10 C 0.5202(2) 0.18009(17) 0.36152(14) 0.0199(5) Uani 1 1 d . . . C11 C 0.4513(2) 0.10632(18) 0.41694(13) 0.0216(5) Uani 1 1 d . . . C12 C 0.3884(2) 0.03572(17) 0.39691(14) 0.0220(5) Uani 1 1 d . . . C13 C 0.3979(2) 0.03896(18) 0.32036(14) 0.0219(5) Uani 1 1 d . . . C14 C 0.4690(2) 0.11227(18) 0.26573(13) 0.0206(5) Uani 1 1 d . . . C15 C 0.7086(2) -0.02542(18) 0.12823(14) 0.0229(5) Uani 1 1 d . . . C16 C 0.7866(2) 0.01159(19) 0.05855(15) 0.0260(5) Uani 1 1 d . . . C17 C 0.7626(3) 0.0004(2) -0.00930(15) 0.0320(6) Uani 1 1 d . . . C18 C 0.6610(3) -0.0514(2) -0.00897(16) 0.0341(6) Uani 1 1 d . . . C19 C 0.5829(3) -0.0898(2) 0.05896(17) 0.0317(6) Uani 1 1 d . . . C20 C 0.6068(2) -0.07601(19) 0.12575(15) 0.0271(5) Uani 1 1 d . . . C21 C 0.7740(2) 0.46957(17) 0.34746(13) 0.0188(5) Uani 1 1 d . . . C22 C 0.8142(2) 0.37154(19) 0.34117(15) 0.0248(5) Uani 1 1 d . . . H22 H 0.7959 0.3441 0.3021 0.030 Uiso 1 1 calc R . . C23 C 0.8806(2) 0.3141(2) 0.39169(16) 0.0295(6) Uani 1 1 d . . . H23 H 0.9078 0.2474 0.3871 0.035 Uiso 1 1 calc R . . C24 C 0.9079(2) 0.3531(2) 0.44901(15) 0.0278(5) Uani 1 1 d . . . H24 H 0.9526 0.3130 0.4840 0.033 Uiso 1 1 calc R . . C25 C 0.8696(2) 0.4511(2) 0.45496(14) 0.0247(5) Uani 1 1 d . . . H25 H 0.8889 0.4785 0.4937 0.030 Uiso 1 1 calc R . . C26 C 0.8030(2) 0.50914(18) 0.40438(13) 0.0210(5) Uani 1 1 d . . . H26 H 0.7771 0.5763 0.4086 0.025 Uiso 1 1 calc R . . C27 C 0.7818(2) 0.62339(17) 0.20588(13) 0.0206(5) Uani 1 1 d . . . C28 C 0.8905(2) 0.6567(2) 0.21541(15) 0.0294(6) Uani 1 1 d . . . H28 H 0.9144 0.6331 0.2630 0.035 Uiso 1 1 calc R . . C29 C 0.9643(3) 0.7241(2) 0.15624(17) 0.0372(7) Uani 1 1 d . . . H29 H 1.0384 0.7463 0.1634 0.045 Uiso 1 1 calc R . . C30 C 0.9301(3) 0.7587(2) 0.08716(17) 0.0375(7) Uani 1 1 d . . . H30 H 0.9808 0.8044 0.0465 0.045 Uiso 1 1 calc R . . C31 C 0.8222(3) 0.7269(2) 0.07706(15) 0.0351(6) Uani 1 1 d . . . H31 H 0.7984 0.7517 0.0296 0.042 Uiso 1 1 calc R . . C32 C 0.7478(2) 0.65852(19) 0.13596(14) 0.0271(5) Uani 1 1 d . . . H32 H 0.6741 0.6361 0.1284 0.033 Uiso 1 1 calc R . . C33 C 0.5945(2) 0.62579(17) 0.33790(13) 0.0186(5) Uani 1 1 d . . . C34 C 0.6143(2) 0.73117(18) 0.32049(14) 0.0205(5) Uani 1 1 d . . . H34 H 0.6757 0.7622 0.2785 0.025 Uiso 1 1 calc R . . C35 C 0.5435(2) 0.79055(19) 0.36496(15) 0.0257(5) Uani 1 1 d . . . H35 H 0.5561 0.8626 0.3527 0.031 Uiso 1 1 calc R . . C36 C 0.4552(2) 0.7464(2) 0.42679(15) 0.0259(5) Uani 1 1 d . . . H36 H 0.4074 0.7878 0.4568 0.031 Uiso 1 1 calc R . . C37 C 0.4366(2) 0.6415(2) 0.44478(15) 0.0294(6) Uani 1 1 d . . . H37 H 0.3766 0.6107 0.4876 0.035 Uiso 1 1 calc R . . C38 C 0.5052(2) 0.58181(19) 0.40050(15) 0.0256(5) Uani 1 1 d . . . H38 H 0.4914 0.5100 0.4128 0.031 Uiso 1 1 calc R . . C39 C 0.2565(2) 0.55918(18) 0.29275(14) 0.0201(5) Uani 1 1 d . . . C40 C 0.3236(2) 0.64765(19) 0.25649(16) 0.0276(5) Uani 1 1 d . . . H40 H 0.4011 0.6431 0.2252 0.033 Uiso 1 1 calc R . . C41 C 0.2780(3) 0.7427(2) 0.26576(18) 0.0346(6) Uani 1 1 d . . . H41 H 0.3237 0.8030 0.2404 0.041 Uiso 1 1 calc R . . C42 C 0.1660(2) 0.7494(2) 0.31184(17) 0.0322(6) Uani 1 1 d . . . H42 H 0.1355 0.8145 0.3187 0.039 Uiso 1 1 calc R . . C43 C 0.0984(2) 0.6622(2) 0.34797(15) 0.0273(5) Uani 1 1 d . . . H43 H 0.0211 0.6675 0.3792 0.033 Uiso 1 1 calc R . . C44 C 0.1431(2) 0.56684(19) 0.33886(14) 0.0227(5) Uani 1 1 d . . . H44 H 0.0965 0.5068 0.3640 0.027 Uiso 1 1 calc R . . C45 C 0.2446(2) 0.41190(18) 0.20389(13) 0.0210(5) Uani 1 1 d . . . C46 C 0.1342(2) 0.4573(2) 0.19115(14) 0.0264(5) Uani 1 1 d . . . H46 H 0.0978 0.5063 0.2183 0.032 Uiso 1 1 calc R . . C47 C 0.0779(2) 0.4307(2) 0.13886(15) 0.0301(6) Uani 1 1 d . . . H47 H 0.0031 0.4617 0.1302 0.036 Uiso 1 1 calc R . . C48 C 0.1305(2) 0.3589(2) 0.09924(15) 0.0315(6) Uani 1 1 d . . . H48 H 0.0916 0.3406 0.0637 0.038 Uiso 1 1 calc R . . C49 C 0.2402(2) 0.3140(2) 0.11149(16) 0.0312(6) Uani 1 1 d . . . H49 H 0.2762 0.2649 0.0842 0.037 Uiso 1 1 calc R . . C50 C 0.2975(2) 0.34055(19) 0.16354(14) 0.0252(5) Uani 1 1 d . . . H50 H 0.3728 0.3100 0.1716 0.030 Uiso 1 1 calc R . . C51 C 0.2527(2) 0.34034(18) 0.36185(13) 0.0204(5) Uani 1 1 d . . . C52 C 0.1893(2) 0.25576(19) 0.35870(14) 0.0236(5) Uani 1 1 d . . . H52 H 0.1731 0.2507 0.3114 0.028 Uiso 1 1 calc R . . C53 C 0.1498(2) 0.17914(19) 0.42369(15) 0.0278(6) Uani 1 1 d . . . H53 H 0.1069 0.1220 0.4207 0.033 Uiso 1 1 calc R . . C54 C 0.1724(2) 0.1856(2) 0.49247(15) 0.0284(6) Uani 1 1 d . . . H54 H 0.1448 0.1331 0.5369 0.034 Uiso 1 1 calc R . . C55 C 0.2355(2) 0.2685(2) 0.49709(15) 0.0285(6) Uani 1 1 d . . . H55 H 0.2511 0.2727 0.5447 0.034 Uiso 1 1 calc R . . C56 C 0.2760(2) 0.34542(19) 0.43222(14) 0.0247(5) Uani 1 1 d . . . H56 H 0.3198 0.4018 0.4356 0.030 Uiso 1 1 calc R . . F1 F 0.76310(15) 0.41485(12) 0.14457(9) 0.0350(4) Uani 1 1 d . . . F2 F 0.85553(14) 0.31281(12) 0.07607(9) 0.0331(4) Uani 1 1 d . . . F3 F 0.56694(16) 0.42204(13) 0.08619(10) 0.0408(4) Uani 1 1 d . . . F4 F 0.73358(18) 0.45952(13) 0.00142(10) 0.0471(4) Uani 1 1 d . . . F5 F 0.56141(17) 0.23753(14) 0.05442(9) 0.0457(4) Uani 1 1 d . . . F6 F 0.5769(2) 0.36202(16) -0.04481(11) 0.0592(5) Uani 1 1 d . . . F7 F 0.73192(19) 0.26513(16) -0.02512(11) 0.0557(5) Uani 1 1 d . . . F8 F 0.72759(15) -0.01462(13) 0.34472(8) 0.0380(4) Uani 1 1 d . . . F9 F 0.78110(13) 0.14527(11) 0.30834(9) 0.0302(3) Uani 1 1 d . . . F10 F 0.94999(16) 0.01712(14) 0.35473(10) 0.0439(4) Uani 1 1 d . . . F11 F 0.94435(17) -0.07014(13) 0.27037(13) 0.0539(5) Uani 1 1 d . . . F12 F 1.01102(15) 0.10728(15) 0.15702(10) 0.0431(4) Uani 1 1 d . . . F13 F 1.01184(17) 0.18832(15) 0.24380(11) 0.0498(5) Uani 1 1 d . . . F14 F 1.13209(17) 0.0613(2) 0.23455(13) 0.0709(7) Uani 1 1 d . . . F15 F 0.57768(13) 0.24922(11) 0.38337(8) 0.0251(3) Uani 1 1 d . . . F16 F 0.44422(13) 0.10268(11) 0.49105(8) 0.0267(3) Uani 1 1 d . . . F17 F 0.31760(13) -0.03378(11) 0.45067(8) 0.0295(3) Uani 1 1 d . . . F18 F 0.33478(13) -0.02783(11) 0.30051(9) 0.0290(3) Uani 1 1 d . . . F19 F 0.47442(13) 0.11397(11) 0.19191(8) 0.0248(3) Uani 1 1 d . . . F20 F 0.88989(13) 0.05786(12) 0.05660(9) 0.0329(3) Uani 1 1 d . . . F21 F 0.83965(17) 0.03910(14) -0.07502(9) 0.0452(4) Uani 1 1 d . . . F22 F 0.63824(18) -0.06409(14) -0.07465(10) 0.0473(5) Uani 1 1 d . . . F23 F 0.48287(16) -0.14121(13) 0.06047(10) 0.0437(4) Uani 1 1 d . . . F24 F 0.52671(14) -0.11377(12) 0.19105(9) 0.0327(3) 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 0.01803(10) 0.01758(10) 0.02142(10) -0.00740(7) -0.00459(7) -0.00019(6) P1 0.0187(3) 0.0165(3) 0.0197(3) -0.0062(2) -0.0049(2) 0.0003(2) P2 0.0179(3) 0.0181(3) 0.0206(3) -0.0066(2) -0.0035(2) -0.0005(2) N1 0.0230(10) 0.0168(9) 0.0198(10) -0.0062(8) -0.0025(8) -0.0010(8) N2 0.0249(10) 0.0199(10) 0.0201(10) -0.0071(8) -0.0032(8) 0.0005(8) N3 0.0226(10) 0.0207(10) 0.0241(10) -0.0074(8) -0.0046(8) -0.0004(8) C1 0.0237(12) 0.0185(11) 0.0213(12) -0.0067(9) -0.0057(10) -0.0019(9) C2 0.0174(11) 0.0228(12) 0.0211(12) -0.0063(10) -0.0011(9) -0.0032(9) C3 0.0289(13) 0.0218(12) 0.0271(13) -0.0117(10) 0.0025(11) -0.0008(10) C4 0.0358(15) 0.0283(14) 0.0291(14) -0.0029(11) 0.0029(12) -0.0005(12) C5 0.0502(18) 0.0389(16) 0.0272(14) -0.0065(13) -0.0071(13) -0.0032(14) C6 0.0265(13) 0.0205(12) 0.0268(13) -0.0057(10) -0.0047(10) -0.0046(10) C7 0.0332(15) 0.0266(13) 0.0366(15) -0.0057(12) -0.0182(12) 0.0036(11) C8 0.0246(14) 0.0505(18) 0.0392(16) -0.0125(14) -0.0083(12) 0.0020(13) C9 0.0198(11) 0.0176(11) 0.0206(11) -0.0064(9) -0.0036(9) 0.0035(9) C10 0.0205(11) 0.0180(11) 0.0236(12) -0.0091(9) -0.0056(9) 0.0019(9) C11 0.0239(12) 0.0228(12) 0.0178(11) -0.0057(9) -0.0044(9) 0.0072(10) C12 0.0190(11) 0.0157(11) 0.0269(13) -0.0014(10) -0.0001(10) 0.0026(9) C13 0.0199(12) 0.0171(11) 0.0307(13) -0.0092(10) -0.0061(10) 0.0011(9) C14 0.0225(12) 0.0205(12) 0.0202(12) -0.0070(9) -0.0056(9) 0.0035(9) C15 0.0287(13) 0.0172(11) 0.0252(12) -0.0085(10) -0.0076(10) 0.0048(10) C16 0.0264(13) 0.0208(12) 0.0330(14) -0.0114(11) -0.0058(11) 0.0032(10) C17 0.0380(15) 0.0321(14) 0.0250(13) -0.0108(11) -0.0016(12) 0.0071(12) C18 0.0467(17) 0.0322(15) 0.0317(15) -0.0179(12) -0.0169(13) 0.0112(13) C19 0.0374(15) 0.0249(13) 0.0397(16) -0.0140(12) -0.0161(13) 0.0013(11) C20 0.0320(14) 0.0206(12) 0.0303(14) -0.0079(11) -0.0083(11) 0.0032(10) C21 0.0155(11) 0.0187(11) 0.0215(11) -0.0034(9) -0.0032(9) -0.0014(9) C22 0.0234(12) 0.0239(12) 0.0315(14) -0.0119(11) -0.0093(10) 0.0015(10) C23 0.0285(13) 0.0233(13) 0.0397(15) -0.0096(11) -0.0129(12) 0.0068(10) C24 0.0236(13) 0.0317(14) 0.0271(13) -0.0030(11) -0.0085(10) 0.0041(11) C25 0.0204(12) 0.0327(14) 0.0221(12) -0.0086(10) -0.0041(10) -0.0020(10) C26 0.0182(11) 0.0217(12) 0.0224(12) -0.0068(10) -0.0006(9) -0.0022(9) C27 0.0238(12) 0.0177(11) 0.0197(11) -0.0074(9) -0.0002(9) 0.0032(9) C28 0.0278(13) 0.0327(14) 0.0253(13) -0.0039(11) -0.0034(11) -0.0009(11) C29 0.0268(14) 0.0370(16) 0.0412(17) -0.0034(13) 0.0016(12) -0.0058(12) C30 0.0403(16) 0.0293(14) 0.0307(15) 0.0000(12) 0.0109(12) -0.0006(12) C31 0.0515(18) 0.0294(14) 0.0201(13) -0.0044(11) -0.0024(12) 0.0085(13) C32 0.0345(14) 0.0254(13) 0.0241(13) -0.0107(10) -0.0072(11) 0.0050(11) C33 0.0181(11) 0.0192(11) 0.0207(11) -0.0081(9) -0.0057(9) 0.0017(9) C34 0.0206(12) 0.0192(11) 0.0217(12) -0.0048(9) -0.0041(9) -0.0022(9) C35 0.0312(14) 0.0167(11) 0.0316(14) -0.0079(10) -0.0096(11) 0.0010(10) C36 0.0244(13) 0.0275(13) 0.0279(13) -0.0136(11) -0.0035(10) 0.0055(10) C37 0.0242(13) 0.0324(14) 0.0273(13) -0.0063(11) 0.0032(10) -0.0015(11) C38 0.0259(13) 0.0194(12) 0.0302(13) -0.0061(10) -0.0018(10) -0.0031(10) C39 0.0201(11) 0.0194(11) 0.0236(12) -0.0076(9) -0.0089(9) 0.0031(9) C40 0.0206(12) 0.0247(13) 0.0365(15) -0.0059(11) -0.0051(11) -0.0003(10) C41 0.0299(14) 0.0208(13) 0.0526(18) -0.0061(12) -0.0097(13) -0.0041(11) C42 0.0333(15) 0.0212(13) 0.0481(17) -0.0147(12) -0.0158(13) 0.0066(11) C43 0.0239(13) 0.0317(14) 0.0302(14) -0.0139(11) -0.0083(11) 0.0075(11) C44 0.0237(12) 0.0226(12) 0.0226(12) -0.0058(10) -0.0057(10) 0.0001(10) C45 0.0226(12) 0.0217(12) 0.0188(11) -0.0045(9) -0.0038(9) -0.0049(9) C46 0.0261(13) 0.0317(14) 0.0239(13) -0.0105(11) -0.0064(10) 0.0019(11) C47 0.0244(13) 0.0379(15) 0.0303(14) -0.0089(12) -0.0099(11) 0.0015(11) C48 0.0327(14) 0.0393(15) 0.0259(13) -0.0105(12) -0.0087(11) -0.0072(12) C49 0.0335(15) 0.0318(14) 0.0315(14) -0.0156(12) -0.0038(12) -0.0025(11) C50 0.0239(12) 0.0262(13) 0.0259(13) -0.0078(10) -0.0037(10) -0.0009(10) C51 0.0169(11) 0.0210(12) 0.0226(12) -0.0051(10) -0.0034(9) 0.0030(9) C52 0.0216(12) 0.0235(12) 0.0267(13) -0.0070(10) -0.0061(10) -0.0009(10) C53 0.0231(13) 0.0219(12) 0.0366(15) -0.0051(11) -0.0042(11) -0.0004(10) C54 0.0283(13) 0.0236(13) 0.0261(13) 0.0013(10) 0.0002(11) 0.0060(10) C55 0.0340(14) 0.0306(14) 0.0216(12) -0.0087(11) -0.0067(11) 0.0082(11) C56 0.0266(13) 0.0228(12) 0.0265(13) -0.0093(10) -0.0059(10) 0.0021(10) F1 0.0409(9) 0.0276(8) 0.0357(9) -0.0144(7) 0.0046(7) -0.0128(7) F2 0.0284(8) 0.0327(8) 0.0338(8) -0.0081(7) 0.0047(7) -0.0068(6) F3 0.0433(10) 0.0355(9) 0.0373(9) -0.0037(7) -0.0031(8) 0.0098(7) F4 0.0597(12) 0.0354(9) 0.0356(9) 0.0055(8) 0.0003(8) -0.0112(8) F5 0.0615(12) 0.0475(10) 0.0306(9) -0.0043(8) -0.0156(8) -0.0208(9) F6 0.0830(15) 0.0590(13) 0.0360(10) 0.0018(9) -0.0276(10) -0.0036(11) F7 0.0626(13) 0.0654(13) 0.0471(11) -0.0362(10) -0.0024(10) -0.0004(10) F8 0.0419(9) 0.0469(10) 0.0230(8) 0.0013(7) -0.0074(7) -0.0229(8) F9 0.0306(8) 0.0321(8) 0.0360(8) -0.0189(7) -0.0127(7) 0.0026(6) F10 0.0435(10) 0.0475(10) 0.0405(10) 0.0045(8) -0.0241(8) -0.0065(8) F11 0.0542(11) 0.0298(9) 0.0911(16) -0.0230(10) -0.0394(11) 0.0188(8) F12 0.0300(9) 0.0674(12) 0.0370(9) -0.0232(9) -0.0053(7) -0.0007(8) F13 0.0530(11) 0.0501(11) 0.0460(11) -0.0173(9) 0.0041(9) -0.0269(9) F14 0.0249(10) 0.115(2) 0.0690(14) -0.0115(13) -0.0157(9) 0.0058(11) F15 0.0287(8) 0.0253(7) 0.0249(7) -0.0125(6) -0.0052(6) -0.0039(6) F16 0.0315(8) 0.0280(8) 0.0194(7) -0.0063(6) -0.0032(6) 0.0048(6) F17 0.0284(8) 0.0216(7) 0.0318(8) -0.0011(6) 0.0031(6) -0.0028(6) F18 0.0274(8) 0.0236(7) 0.0389(9) -0.0111(6) -0.0073(7) -0.0065(6) F19 0.0311(8) 0.0256(7) 0.0211(7) -0.0094(6) -0.0077(6) -0.0018(6) F20 0.0283(8) 0.0380(9) 0.0319(8) -0.0128(7) 0.0010(7) -0.0047(7) F21 0.0506(11) 0.0561(11) 0.0270(9) -0.0158(8) 0.0025(8) 0.0025(9) F22 0.0655(12) 0.0548(11) 0.0348(9) -0.0270(8) -0.0226(9) 0.0085(9) F23 0.0485(10) 0.0410(10) 0.0522(11) -0.0173(8) -0.0247(9) -0.0076(8) F24 0.0337(8) 0.0310(8) 0.0335(8) -0.0045(7) -0.0083(7) -0.0106(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 N1 2.3849(19) . ? Ag P1 2.4464(6) . ? Ag P2 2.4514(6) . ? P1 C27 1.820(2) . ? P1 C33 1.823(2) . ? P1 C21 1.823(2) . ? P2 C45 1.821(2) . ? P2 C39 1.822(2) . ? P2 C51 1.830(2) . ? N1 C1 1.322(3) . ? N1 C9 1.413(3) . ? N2 C1 1.305(3) . ? N2 C2 1.341(3) . ? N3 C2 1.287(3) . ? N3 C15 1.413(3) . ? C1 C3 1.548(3) . ? C2 C6 1.542(3) . ? C3 F2 1.358(3) . ? C3 F1 1.370(3) . ? C3 C4 1.533(4) . ? C4 F4 1.345(3) . ? C4 F3 1.350(3) . ? C4 C5 1.527(4) . ? C5 F5 1.321(3) . ? C5 F7 1.327(4) . ? C5 F6 1.341(4) . ? C6 F9 1.351(3) . ? C6 F8 1.354(3) . ? C6 C7 1.549(4) . ? C7 F11 1.338(3) . ? C7 F10 1.366(3) . ? C7 C8 1.529(4) . ? C8 F12 1.315(3) . ? C8 F13 1.330(4) . ? C8 F14 1.330(3) . ? C9 C14 1.394(3) . ? C9 C10 1.401(3) . ? C10 F15 1.346(3) . ? C10 C11 1.374(3) . ? C11 F16 1.345(3) . ? C11 C12 1.379(3) . ? C12 F17 1.339(3) . ? C12 C13 1.387(3) . ? C13 F18 1.339(3) . ? C13 C14 1.376(3) . ? C14 F19 1.348(3) . ? C15 C20 1.383(4) . ? C15 C16 1.392(4) . ? C16 F20 1.343(3) . ? C16 C17 1.383(4) . ? C17 F21 1.341(3) . ? C17 C18 1.374(4) . ? C18 F22 1.345(3) . ? C18 C19 1.374(4) . ? C19 F23 1.349(3) . ? C19 C20 1.376(4) . ? C20 F24 1.350(3) . ? C21 C26 1.392(3) . ? C21 C22 1.394(3) . ? C22 C23 1.384(4) . ? C22 H22 0.9500 . ? C23 C24 1.387(4) . ? C23 H23 0.9500 . ? C24 C25 1.387(4) . ? C24 H24 0.9500 . ? C25 C26 1.388(3) . ? C25 H25 0.9500 . ? C26 H26 0.9500 . ? C27 C28 1.391(4) . ? C27 C32 1.391(3) . ? C28 C29 1.387(4) . ? C28 H28 0.9500 . ? C29 C30 1.377(4) . ? C29 H29 0.9500 . ? C30 C31 1.378(4) . ? C30 H30 0.9500 . ? C31 C32 1.395(4) . ? C31 H31 0.9500 . ? C32 H32 0.9500 . ? C33 C34 1.393(3) . ? C33 C38 1.394(3) . ? C34 C35 1.389(3) . ? C34 H34 0.9500 . ? C35 C36 1.381(4) . ? C35 H35 0.9500 . ? C36 C37 1.384(4) . ? C36 H36 0.9500 . ? C37 C38 1.380(4) . ? C37 H37 0.9500 . ? C38 H38 0.9500 . ? C39 C40 1.390(3) . ? C39 C44 1.397(3) . ? C40 C41 1.388(4) . ? C40 H40 0.9500 . ? C41 C42 1.381(4) . ? C41 H41 0.9500 . ? C42 C43 1.379(4) . ? C42 H42 0.9500 . ? C43 C44 1.389(3) . ? C43 H43 0.9500 . ? C44 H44 0.9500 . ? C45 C50 1.391(3) . ? C45 C46 1.400(3) . ? C46 C47 1.387(4) . ? C46 H46 0.9500 . ? C47 C48 1.386(4) . ? C47 H47 0.9500 . ? C48 C49 1.388(4) . ? C48 H48 0.9500 . ? C49 C50 1.390(4) . ? C49 H49 0.9500 . ? C50 H50 0.9500 . ? C51 C52 1.396(3) . ? C51 C56 1.400(3) . ? C52 C53 1.386(4) . ? C52 H52 0.9500 . ? C53 C54 1.373(4) . ? C53 H53 0.9500 . ? C54 C55 1.384(4) . ? C54 H54 0.9500 . ? C55 C56 1.389(4) . ? C55 H55 0.9500 . ? C56 H56 0.9500 . ? 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 P1 122.53(5) . . ? N1 Ag P2 107.02(5) . . ? P1 Ag P2 128.81(2) . . ? C27 P1 C33 104.45(11) . . ? C27 P1 C21 105.42(11) . . ? C33 P1 C21 102.37(11) . . ? C27 P1 Ag 119.68(8) . . ? C33 P1 Ag 109.96(8) . . ? C21 P1 Ag 113.27(8) . . ? C45 P2 C39 105.04(11) . . ? C45 P2 C51 103.25(11) . . ? C39 P2 C51 105.38(11) . . ? C45 P2 Ag 118.43(8) . . ? C39 P2 Ag 113.36(8) . . ? C51 P2 Ag 110.18(8) . . ? C1 N1 C9 118.51(19) . . ? C1 N1 Ag 129.27(15) . . ? C9 N1 Ag 111.63(14) . . ? C1 N2 C2 132.1(2) . . ? C2 N3 C15 118.0(2) . . ? N2 C1 N1 134.5(2) . . ? N2 C1 C3 111.1(2) . . ? N1 C1 C3 114.3(2) . . ? N3 C2 N2 127.9(2) . . ? N3 C2 C6 112.5(2) . . ? N2 C2 C6 118.7(2) . . ? F2 C3 F1 105.5(2) . . ? F2 C3 C4 107.2(2) . . ? F1 C3 C4 105.5(2) . . ? F2 C3 C1 111.0(2) . . ? F1 C3 C1 109.6(2) . . ? C4 C3 C1 117.3(2) . . ? F4 C4 F3 107.6(2) . . ? F4 C4 C5 107.1(2) . . ? F3 C4 C5 107.6(2) . . ? F4 C4 C3 108.4(2) . . ? F3 C4 C3 109.0(2) . . ? C5 C4 C3 116.7(2) . . ? F5 C5 F7 108.7(3) . . ? F5 C5 F6 107.1(3) . . ? F7 C5 F6 108.6(2) . . ? F5 C5 C4 110.7(2) . . ? F7 C5 C4 111.8(3) . . ? F6 C5 C4 109.8(2) . . ? F9 C6 F8 106.5(2) . . ? F9 C6 C2 111.6(2) . . ? F8 C6 C2 110.46(19) . . ? F9 C6 C7 105.87(19) . . ? F8 C6 C7 106.0(2) . . ? C2 C6 C7 115.8(2) . . ? F11 C7 F10 107.6(2) . . ? F11 C7 C8 109.1(2) . . ? F10 C7 C8 106.0(2) . . ? F11 C7 C6 109.9(2) . . ? F10 C7 C6 107.3(2) . . ? C8 C7 C6 116.5(2) . . ? F12 C8 F13 108.9(3) . . ? F12 C8 F14 108.7(2) . . ? F13 C8 F14 107.3(3) . . ? F12 C8 C7 112.0(2) . . ? F13 C8 C7 110.2(2) . . ? F14 C8 C7 109.7(3) . . ? C14 C9 C10 115.5(2) . . ? C14 C9 N1 123.5(2) . . ? C10 C9 N1 120.7(2) . . ? F15 C10 C11 118.4(2) . . ? F15 C10 C9 119.1(2) . . ? C11 C10 C9 122.5(2) . . ? F16 C11 C10 120.3(2) . . ? F16 C11 C12 119.5(2) . . ? C10 C11 C12 120.2(2) . . ? F17 C12 C11 120.3(2) . . ? F17 C12 C13 120.5(2) . . ? C11 C12 C13 119.1(2) . . ? F18 C13 C14 120.7(2) . . ? F18 C13 C12 119.4(2) . . ? C14 C13 C12 119.9(2) . . ? F19 C14 C13 118.1(2) . . ? F19 C14 C9 119.1(2) . . ? C13 C14 C9 122.8(2) . . ? C20 C15 C16 116.0(2) . . ? C20 C15 N3 120.1(2) . . ? C16 C15 N3 123.5(2) . . ? F20 C16 C17 118.4(2) . . ? F20 C16 C15 119.5(2) . . ? C17 C16 C15 122.1(2) . . ? F21 C17 C18 120.4(2) . . ? F21 C17 C16 119.7(3) . . ? C18 C17 C16 119.9(3) . . ? F22 C18 C17 120.2(3) . . ? F22 C18 C19 120.4(3) . . ? C17 C18 C19 119.4(2) . . ? F23 C19 C18 120.3(2) . . ? F23 C19 C20 119.8(3) . . ? C18 C19 C20 119.9(3) . . ? F24 C20 C19 117.9(2) . . ? F24 C20 C15 119.4(2) . . ? C19 C20 C15 122.7(3) . . ? C26 C21 C22 119.2(2) . . ? C26 C21 P1 122.04(18) . . ? C22 C21 P1 118.70(18) . . ? C23 C22 C21 120.1(2) . . ? C23 C22 H22 119.9 . . ? C21 C22 H22 119.9 . . ? C22 C23 C24 120.5(2) . . ? C22 C23 H23 119.7 . . ? C24 C23 H23 119.7 . . ? C23 C24 C25 119.6(2) . . ? C23 C24 H24 120.2 . . ? C25 C24 H24 120.2 . . ? C24 C25 C26 120.1(2) . . ? C24 C25 H25 119.9 . . ? C26 C25 H25 119.9 . . ? C25 C26 C21 120.4(2) . . ? C25 C26 H26 119.8 . . ? C21 C26 H26 119.8 . . ? C28 C27 C32 119.1(2) . . ? C28 C27 P1 122.10(19) . . ? C32 C27 P1 118.78(19) . . ? C29 C28 C27 120.7(3) . . ? C29 C28 H28 119.6 . . ? C27 C28 H28 119.6 . . ? C30 C29 C28 119.9(3) . . ? C30 C29 H29 120.0 . . ? C28 C29 H29 120.0 . . ? C29 C30 C31 120.0(3) . . ? C29 C30 H30 120.0 . . ? C31 C30 H30 120.0 . . ? C30 C31 C32 120.6(3) . . ? C30 C31 H31 119.7 . . ? C32 C31 H31 119.7 . . ? C27 C32 C31 119.7(3) . . ? C27 C32 H32 120.1 . . ? C31 C32 H32 120.1 . . ? C34 C33 C38 119.2(2) . . ? C34 C33 P1 123.85(18) . . ? C38 C33 P1 116.92(18) . . ? C35 C34 C33 119.4(2) . . ? C35 C34 H34 120.3 . . ? C33 C34 H34 120.3 . . ? C36 C35 C34 120.9(2) . . ? C36 C35 H35 119.5 . . ? C34 C35 H35 119.5 . . ? C35 C36 C37 119.7(2) . . ? C35 C36 H36 120.2 . . ? C37 C36 H36 120.2 . . ? C38 C37 C36 120.0(2) . . ? C38 C37 H37 120.0 . . ? C36 C37 H37 120.0 . . ? C37 C38 C33 120.7(2) . . ? C37 C38 H38 119.6 . . ? C33 C38 H38 119.6 . . ? C40 C39 C44 119.3(2) . . ? C40 C39 P2 118.50(18) . . ? C44 C39 P2 122.14(18) . . ? C41 C40 C39 120.3(2) . . ? C41 C40 H40 119.9 . . ? C39 C40 H40 119.9 . . ? C42 C41 C40 120.0(3) . . ? C42 C41 H41 120.0 . . ? C40 C41 H41 120.0 . . ? C43 C42 C41 120.3(2) . . ? C43 C42 H42 119.8 . . ? C41 C42 H42 119.8 . . ? C42 C43 C44 120.1(2) . . ? C42 C43 H43 119.9 . . ? C44 C43 H43 119.9 . . ? C43 C44 C39 119.9(2) . . ? C43 C44 H44 120.0 . . ? C39 C44 H44 120.0 . . ? C50 C45 C46 119.6(2) . . ? C50 C45 P2 118.04(19) . . ? C46 C45 P2 122.29(19) . . ? C47 C46 C45 120.1(2) . . ? C47 C46 H46 120.0 . . ? C45 C46 H46 120.0 . . ? C48 C47 C46 120.1(2) . . ? C48 C47 H47 119.9 . . ? C46 C47 H47 119.9 . . ? C47 C48 C49 120.0(2) . . ? C47 C48 H48 120.0 . . ? C49 C48 H48 120.0 . . ? C48 C49 C50 120.2(2) . . ? C48 C49 H49 119.9 . . ? C50 C49 H49 119.9 . . ? C49 C50 C45 120.0(2) . . ? C49 C50 H50 120.0 . . ? C45 C50 H50 120.0 . . ? C52 C51 C56 118.3(2) . . ? C52 C51 P2 122.12(18) . . ? C56 C51 P2 119.29(19) . . ? C53 C52 C51 120.8(2) . . ? C53 C52 H52 119.6 . . ? C51 C52 H52 119.6 . . ? C54 C53 C52 120.2(2) . . ? C54 C53 H53 119.9 . . ? C52 C53 H53 119.9 . . ? C53 C54 C55 120.1(2) . . ? C53 C54 H54 119.9 . . ? C55 C54 H54 119.9 . . ? C54 C55 C56 120.2(2) . . ? C54 C55 H55 119.9 . . ? C56 C55 H55 119.9 . . ? C55 C56 C51 120.4(2) . . ? C55 C56 H56 119.8 . . ? C51 C56 H56 119.8 . . ? _diffrn_measured_fraction_theta_max 0.994 _diffrn_reflns_theta_full 26.00 _diffrn_measured_fraction_theta_full 0.994 _refine_diff_density_max 0.827 _refine_diff_density_min -0.315 _refine_diff_density_rms 0.079 #===END #===END data_dias635s _database_code_depnum_ccdc_archive 'CCDC 818791' #TrackingRef '- TAPCuAg.cif' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common (N((CF3)C(C6F5)N)2)Cu(CNtBu)2 _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C26 H18 Cu F16 N5' _chemical_formula_weight 767.99 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' Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting Monoclinic _symmetry_space_group_name_H-M C2/c loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y, -z+1/2' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y, z-1/2' '-x+1/2, -y+1/2, -z' 'x+1/2, -y+1/2, z-1/2' _cell_length_a 20.3464(14) _cell_length_b 16.8298(12) _cell_length_c 19.7746(14) _cell_angle_alpha 90.00 _cell_angle_beta 115.546(1) _cell_angle_gamma 90.00 _cell_volume 6109.4(7) _cell_formula_units_Z 8 _cell_measurement_temperature 100(2) _cell_measurement_reflns_used 5755 _cell_measurement_theta_min 2.26 _cell_measurement_theta_max 28.24 _exptl_crystal_description parallelpipe _exptl_crystal_colour yellow _exptl_crystal_size_max 0.39 _exptl_crystal_size_mid 0.24 _exptl_crystal_size_min 0.23 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.670 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 3056 _exptl_absorpt_coefficient_mu 0.840 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.7354 _exptl_absorpt_correction_T_max 0.8303 _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 24961 _diffrn_reflns_av_R_equivalents 0.0263 _diffrn_reflns_av_sigmaI/netI 0.0229 _diffrn_reflns_limit_h_min -25 _diffrn_reflns_limit_h_max 25 _diffrn_reflns_limit_k_min -21 _diffrn_reflns_limit_k_max 20 _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 6320 _reflns_number_gt 5631 _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^)+(0.0452P)^2^+6.7223P] 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 6320 _refine_ls_number_parameters 439 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0367 _refine_ls_R_factor_gt 0.0320 _refine_ls_wR_factor_ref 0.0845 _refine_ls_wR_factor_gt 0.0810 _refine_ls_goodness_of_fit_ref 1.049 _refine_ls_restrained_S_all 1.049 _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 Cu Cu 0.208098(11) 0.688214(12) 0.217905(11) 0.01825(7) Uani 1 1 d . . . N1 N 0.31821(8) 0.70241(8) 0.24904(8) 0.0190(3) Uani 1 1 d . . . N2 N 0.36142(8) 0.69320(8) 0.38145(8) 0.0192(3) Uani 1 1 d . . . N3 N 0.23356(8) 0.67066(8) 0.33014(8) 0.0180(3) Uani 1 1 d . . . N4 N 0.12094(8) 0.84175(9) 0.16234(8) 0.0208(3) Uani 1 1 d . . . N5 N 0.17057(8) 0.52645(9) 0.13978(8) 0.0237(3) Uani 1 1 d . . . C1 C 0.36841(9) 0.70207(10) 0.31808(10) 0.0189(3) Uani 1 1 d . . . C2 C 0.29848(9) 0.67639(9) 0.38460(9) 0.0175(3) Uani 1 1 d . . . C3 C 0.44887(10) 0.71238(12) 0.33321(10) 0.0258(4) Uani 1 1 d . . . C4 C 0.31369(9) 0.66278(11) 0.46708(10) 0.0228(4) Uani 1 1 d . . . C5 C 0.33342(9) 0.70826(11) 0.18579(10) 0.0200(3) Uani 1 1 d . . . C6 C 0.34610(10) 0.64112(11) 0.15211(10) 0.0239(4) Uani 1 1 d . . . C7 C 0.35116(10) 0.64522(12) 0.08495(11) 0.0286(4) Uani 1 1 d . . . C8 C 0.34323(10) 0.71714(13) 0.04914(10) 0.0290(4) Uani 1 1 d . . . C9 C 0.33052(10) 0.78456(12) 0.08092(11) 0.0283(4) Uani 1 1 d . . . C10 C 0.32545(10) 0.77978(11) 0.14830(10) 0.0238(4) Uani 1 1 d . . . C11 C 0.17120(9) 0.64611(10) 0.33907(9) 0.0182(3) Uani 1 1 d . . . C12 C 0.15380(9) 0.56615(10) 0.33835(10) 0.0210(3) Uani 1 1 d . . . C13 C 0.08915(10) 0.54174(11) 0.33866(10) 0.0249(4) Uani 1 1 d . . . C14 C 0.04035(9) 0.59778(12) 0.34031(10) 0.0244(4) Uani 1 1 d . . . C15 C 0.05596(10) 0.67737(11) 0.34042(10) 0.0232(4) Uani 1 1 d . . . C16 C 0.12005(10) 0.70106(10) 0.33902(9) 0.0201(3) Uani 1 1 d . . . C17 C 0.18201(9) 0.58769(11) 0.16780(10) 0.0221(4) Uani 1 1 d . . . C18 C 0.15956(11) 0.44793(11) 0.10497(10) 0.0270(4) Uani 1 1 d . . . C19 C 0.22388(13) 0.39630(13) 0.15375(14) 0.0437(6) Uani 1 1 d . . . H19A H 0.2692 0.4210 0.1581 0.066 Uiso 1 1 calc R . . H19B H 0.2187 0.3436 0.1309 0.066 Uiso 1 1 calc R . . H19C H 0.2252 0.3910 0.2037 0.066 Uiso 1 1 calc R . . C20 C 0.08876(14) 0.41446(14) 0.10199(18) 0.0536(7) Uani 1 1 d . . . H20A H 0.0927 0.4099 0.1530 0.080 Uiso 1 1 calc R . . H20B H 0.0797 0.3619 0.0784 0.080 Uiso 1 1 calc R . . H20C H 0.0484 0.4501 0.0726 0.080 Uiso 1 1 calc R . . C21 C 0.15525(18) 0.45902(15) 0.02719(13) 0.0534(7) Uani 1 1 d . . . H21A H 0.1161 0.4965 -0.0010 0.080 Uiso 1 1 calc R . . H21B H 0.1452 0.4078 0.0011 0.080 Uiso 1 1 calc R . . H21C H 0.2017 0.4799 0.0311 0.080 Uiso 1 1 calc R . . C22 C 0.15429(9) 0.78432(10) 0.18300(10) 0.0202(3) Uani 1 1 d . . . C23 C 0.07687(10) 0.91325(10) 0.13399(10) 0.0223(4) Uani 1 1 d . . . C24 C 0.03753(12) 0.92890(12) 0.18317(13) 0.0336(5) Uani 1 1 d . . . H24A H 0.0049 0.8844 0.1788 0.050 Uiso 1 1 calc R . . H24B H 0.0090 0.9780 0.1668 0.050 Uiso 1 1 calc R . . H24C H 0.0734 0.9344 0.2355 0.050 Uiso 1 1 calc R . . C25 C 0.02329(11) 0.89668(12) 0.05293(11) 0.0308(4) Uani 1 1 d . . . H25A H 0.0502 0.8885 0.0226 0.046 Uiso 1 1 calc R . . H25B H -0.0097 0.9420 0.0331 0.046 Uiso 1 1 calc R . . H25C H -0.0050 0.8489 0.0509 0.046 Uiso 1 1 calc R . . C26 C 0.12835(11) 0.98133(11) 0.13904(12) 0.0297(4) Uani 1 1 d . . . H26A H 0.1630 0.9894 0.1915 0.045 Uiso 1 1 calc R . . H26B H 0.1001 1.0301 0.1195 0.045 Uiso 1 1 calc R . . H26C H 0.1550 0.9683 0.1094 0.045 Uiso 1 1 calc R . . F1 F 0.49279(6) 0.72401(8) 0.40529(6) 0.0360(3) Uani 1 1 d . . . F2 F 0.47273(6) 0.64823(8) 0.31063(8) 0.0412(3) Uani 1 1 d . . . F3 F 0.45866(6) 0.77446(8) 0.29642(6) 0.0348(3) Uani 1 1 d . . . F4 F 0.36220(6) 0.71455(8) 0.51224(6) 0.0350(3) Uani 1 1 d . . . F5 F 0.34096(8) 0.59043(7) 0.48958(7) 0.0422(3) Uani 1 1 d . . . F6 F 0.25495(6) 0.66998(8) 0.48032(6) 0.0359(3) Uani 1 1 d . . . F7 F 0.35294(7) 0.56999(6) 0.18513(7) 0.0331(3) Uani 1 1 d . . . F8 F 0.36376(7) 0.57916(8) 0.05436(7) 0.0430(3) Uani 1 1 d . . . F9 F 0.34762(7) 0.72142(9) -0.01660(6) 0.0413(3) Uani 1 1 d . . . F10 F 0.32204(7) 0.85475(7) 0.04582(7) 0.0389(3) Uani 1 1 d . . . F11 F 0.31188(6) 0.84588(6) 0.17773(6) 0.0319(3) Uani 1 1 d . . . F12 F 0.20101(6) 0.51144(6) 0.33723(7) 0.0312(3) Uani 1 1 d . . . F13 F 0.07365(6) 0.46429(7) 0.33765(7) 0.0362(3) Uani 1 1 d . . . F14 F -0.02212(6) 0.57428(7) 0.34166(7) 0.0348(3) Uani 1 1 d . . . F15 F 0.00763(6) 0.73150(7) 0.34093(7) 0.0328(3) Uani 1 1 d . . . F16 F 0.13371(6) 0.77881(6) 0.33843(6) 0.0263(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 Cu 0.01712(12) 0.01930(12) 0.01904(12) -0.00021(8) 0.00846(9) 0.00006(7) N1 0.0180(7) 0.0203(7) 0.0216(7) 0.0009(6) 0.0112(6) 0.0007(5) N2 0.0187(7) 0.0191(7) 0.0207(7) 0.0002(5) 0.0094(6) 0.0003(5) N3 0.0177(7) 0.0190(7) 0.0186(7) 0.0007(5) 0.0092(6) 0.0002(5) N4 0.0209(7) 0.0218(8) 0.0208(7) -0.0006(6) 0.0099(6) -0.0026(6) N5 0.0248(8) 0.0245(8) 0.0223(7) -0.0004(6) 0.0107(6) 0.0009(6) C1 0.0173(8) 0.0162(8) 0.0252(9) -0.0009(7) 0.0109(7) -0.0001(6) C2 0.0206(8) 0.0149(7) 0.0190(8) -0.0003(6) 0.0103(7) 0.0017(6) C3 0.0196(9) 0.0351(10) 0.0243(9) 0.0019(8) 0.0110(8) -0.0004(7) C4 0.0193(8) 0.0295(9) 0.0201(8) -0.0011(7) 0.0090(7) -0.0007(7) C5 0.0143(8) 0.0266(9) 0.0197(8) 0.0009(7) 0.0078(7) -0.0014(6) C6 0.0225(9) 0.0254(9) 0.0273(9) 0.0021(7) 0.0140(8) 0.0018(7) C7 0.0238(9) 0.0386(11) 0.0264(9) -0.0066(8) 0.0135(8) 0.0004(8) C8 0.0195(9) 0.0513(12) 0.0176(8) 0.0005(8) 0.0093(7) -0.0031(8) C9 0.0219(9) 0.0358(10) 0.0244(9) 0.0074(8) 0.0073(8) -0.0055(8) C10 0.0200(9) 0.0258(9) 0.0261(9) 0.0011(7) 0.0105(7) -0.0016(7) C11 0.0166(8) 0.0224(8) 0.0163(8) 0.0018(6) 0.0075(6) 0.0002(6) C12 0.0191(8) 0.0223(9) 0.0225(8) 0.0023(7) 0.0097(7) 0.0028(6) C13 0.0240(9) 0.0236(9) 0.0251(9) 0.0038(7) 0.0086(8) -0.0035(7) C14 0.0147(8) 0.0373(10) 0.0219(9) 0.0030(7) 0.0087(7) -0.0032(7) C15 0.0189(8) 0.0319(10) 0.0200(8) 0.0010(7) 0.0093(7) 0.0060(7) C16 0.0226(9) 0.0213(8) 0.0172(8) 0.0009(6) 0.0095(7) 0.0007(7) C17 0.0206(9) 0.0243(9) 0.0222(8) -0.0004(7) 0.0101(7) -0.0003(7) C18 0.0320(10) 0.0199(9) 0.0246(9) -0.0047(7) 0.0079(8) 0.0009(7) C19 0.0426(13) 0.0244(10) 0.0476(13) -0.0019(9) 0.0038(11) 0.0072(9) C20 0.0440(14) 0.0326(12) 0.086(2) -0.0191(13) 0.0301(14) -0.0110(10) C21 0.091(2) 0.0386(13) 0.0312(12) -0.0049(10) 0.0265(13) 0.0117(13) C22 0.0191(8) 0.0223(9) 0.0197(8) -0.0011(7) 0.0089(7) -0.0023(7) C23 0.0223(9) 0.0193(8) 0.0271(9) 0.0040(7) 0.0124(7) 0.0027(7) C24 0.0417(12) 0.0245(10) 0.0472(12) 0.0020(9) 0.0312(10) 0.0045(8) C25 0.0253(10) 0.0304(10) 0.0307(10) 0.0056(8) 0.0064(8) 0.0004(8) C26 0.0301(10) 0.0219(9) 0.0374(11) 0.0036(8) 0.0148(9) -0.0033(7) F1 0.0172(5) 0.0647(8) 0.0238(6) 0.0031(5) 0.0066(5) -0.0039(5) F2 0.0243(6) 0.0485(8) 0.0554(8) -0.0069(6) 0.0215(6) 0.0066(5) F3 0.0249(6) 0.0492(7) 0.0307(6) 0.0068(5) 0.0122(5) -0.0117(5) F4 0.0284(6) 0.0540(8) 0.0222(6) -0.0119(5) 0.0107(5) -0.0122(5) F5 0.0632(9) 0.0355(7) 0.0308(6) 0.0134(5) 0.0230(6) 0.0136(6) F6 0.0213(5) 0.0692(8) 0.0203(5) -0.0035(5) 0.0119(5) -0.0022(5) F7 0.0437(7) 0.0242(6) 0.0387(6) 0.0032(5) 0.0246(6) 0.0071(5) F8 0.0508(8) 0.0478(8) 0.0394(7) -0.0115(6) 0.0278(6) 0.0064(6) F9 0.0351(7) 0.0722(9) 0.0209(6) 0.0017(6) 0.0161(5) -0.0025(6) F10 0.0429(7) 0.0409(7) 0.0315(6) 0.0150(5) 0.0147(5) -0.0055(6) F11 0.0428(7) 0.0209(5) 0.0353(6) 0.0017(5) 0.0201(5) -0.0007(5) F12 0.0275(6) 0.0196(5) 0.0507(7) 0.0033(5) 0.0209(5) 0.0041(4) F13 0.0328(6) 0.0256(6) 0.0520(7) 0.0052(5) 0.0199(6) -0.0077(5) F14 0.0198(5) 0.0502(7) 0.0384(7) 0.0029(5) 0.0164(5) -0.0062(5) F15 0.0238(6) 0.0388(7) 0.0399(6) -0.0002(5) 0.0174(5) 0.0100(5) F16 0.0310(6) 0.0199(5) 0.0330(6) -0.0002(4) 0.0185(5) 0.0024(4) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Cu C22 1.9078(18) . ? Cu C17 1.9162(18) . ? Cu N1 2.0653(14) . ? Cu N3 2.0712(14) . ? N1 C1 1.306(2) . ? N1 C5 1.416(2) . ? N2 C1 1.329(2) . ? N2 C2 1.339(2) . ? N3 C2 1.299(2) . ? N3 C11 1.416(2) . ? N4 C22 1.150(2) . ? N4 C23 1.460(2) . ? N5 C17 1.146(2) . ? N5 C18 1.462(2) . ? C1 C3 1.542(2) . ? C2 C4 1.540(2) . ? C3 F1 1.330(2) . ? C3 F3 1.336(2) . ? C3 F2 1.337(2) . ? C4 F4 1.331(2) . ? C4 F5 1.333(2) . ? C4 F6 1.335(2) . ? C5 C10 1.386(3) . ? C5 C6 1.391(3) . ? C6 F7 1.342(2) . ? C6 C7 1.377(3) . ? C7 F8 1.342(2) . ? C7 C8 1.376(3) . ? C8 F9 1.343(2) . ? C8 C9 1.374(3) . ? C9 F10 1.343(2) . ? C9 C10 1.383(3) . ? C10 F11 1.338(2) . ? C11 C12 1.390(2) . ? C11 C16 1.392(2) . ? C12 F12 1.338(2) . ? C12 C13 1.381(2) . ? C13 F13 1.339(2) . ? C13 C14 1.380(3) . ? C14 F14 1.342(2) . ? C14 C15 1.377(3) . ? C15 F15 1.344(2) . ? C15 C16 1.375(3) . ? C16 F16 1.339(2) . ? C18 C21 1.514(3) . ? C18 C19 1.520(3) . ? C18 C20 1.524(3) . ? C19 H19A 0.9800 . ? C19 H19B 0.9800 . ? C19 H19C 0.9800 . ? C20 H20A 0.9800 . ? C20 H20B 0.9800 . ? C20 H20C 0.9800 . ? C21 H21A 0.9800 . ? C21 H21B 0.9800 . ? C21 H21C 0.9800 . ? C23 C24 1.526(3) . ? C23 C25 1.526(3) . ? C23 C26 1.526(2) . ? C24 H24A 0.9800 . ? C24 H24B 0.9800 . ? C24 H24C 0.9800 . ? C25 H25A 0.9800 . ? C25 H25B 0.9800 . ? C25 H25C 0.9800 . ? C26 H26A 0.9800 . ? C26 H26B 0.9800 . ? C26 H26C 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 C22 Cu C17 125.01(7) . . ? C22 Cu N1 112.91(6) . . ? C17 Cu N1 106.22(6) . . ? C22 Cu N3 110.36(6) . . ? C17 Cu N3 108.28(7) . . ? N1 Cu N3 87.66(6) . . ? C1 N1 C5 123.62(15) . . ? C1 N1 Cu 124.76(12) . . ? C5 N1 Cu 111.54(11) . . ? C1 N2 C2 124.12(15) . . ? C2 N3 C11 124.33(14) . . ? C2 N3 Cu 124.95(11) . . ? C11 N3 Cu 110.59(10) . . ? C22 N4 C23 178.13(18) . . ? C17 N5 C18 177.37(18) . . ? N1 C1 N2 129.26(16) . . ? N1 C1 C3 119.27(15) . . ? N2 C1 C3 111.47(15) . . ? N3 C2 N2 128.92(16) . . ? N3 C2 C4 122.34(15) . . ? N2 C2 C4 108.74(14) . . ? F1 C3 F3 106.22(15) . . ? F1 C3 F2 107.68(15) . . ? F3 C3 F2 106.79(15) . . ? F1 C3 C1 113.01(15) . . ? F3 C3 C1 112.17(15) . . ? F2 C3 C1 110.63(15) . . ? F4 C4 F5 107.02(15) . . ? F4 C4 F6 106.06(14) . . ? F5 C4 F6 107.25(15) . . ? F4 C4 C2 111.44(14) . . ? F5 C4 C2 110.73(14) . . ? F6 C4 C2 113.96(14) . . ? C10 C5 C6 116.91(16) . . ? C10 C5 N1 120.88(16) . . ? C6 C5 N1 121.52(16) . . ? F7 C6 C7 118.60(16) . . ? F7 C6 C5 119.57(16) . . ? C7 C6 C5 121.83(17) . . ? F8 C7 C8 119.96(17) . . ? F8 C7 C6 120.09(18) . . ? C8 C7 C6 119.95(18) . . ? F9 C8 C9 120.17(19) . . ? F9 C8 C7 120.21(19) . . ? C9 C8 C7 119.62(17) . . ? F10 C9 C8 119.83(17) . . ? F10 C9 C10 120.19(18) . . ? C8 C9 C10 119.98(18) . . ? F11 C10 C9 119.07(17) . . ? F11 C10 C5 119.20(16) . . ? C9 C10 C5 121.72(17) . . ? C12 C11 C16 117.15(15) . . ? C12 C11 N3 121.27(15) . . ? C16 C11 N3 121.05(15) . . ? F12 C12 C13 119.18(16) . . ? F12 C12 C11 119.02(15) . . ? C13 C12 C11 121.80(16) . . ? F13 C13 C14 119.89(16) . . ? F13 C13 C12 120.55(17) . . ? C14 C13 C12 119.56(16) . . ? F14 C14 C15 120.44(17) . . ? F14 C14 C13 119.75(17) . . ? C15 C14 C13 119.81(16) . . ? F15 C15 C16 120.47(17) . . ? F15 C15 C14 119.37(16) . . ? C16 C15 C14 120.16(16) . . ? F16 C16 C15 119.05(16) . . ? F16 C16 C11 119.44(15) . . ? C15 C16 C11 121.50(16) . . ? N5 C17 Cu 176.06(16) . . ? N5 C18 C21 107.28(16) . . ? N5 C18 C19 107.63(16) . . ? C21 C18 C19 111.84(19) . . ? N5 C18 C20 107.62(16) . . ? C21 C18 C20 111.5(2) . . ? C19 C18 C20 110.74(19) . . ? C18 C19 H19A 109.5 . . ? C18 C19 H19B 109.5 . . ? H19A C19 H19B 109.5 . . ? C18 C19 H19C 109.5 . . ? H19A C19 H19C 109.5 . . ? H19B C19 H19C 109.5 . . ? C18 C20 H20A 109.5 . . ? C18 C20 H20B 109.5 . . ? H20A C20 H20B 109.5 . . ? C18 C20 H20C 109.5 . . ? H20A C20 H20C 109.5 . . ? H20B C20 H20C 109.5 . . ? C18 C21 H21A 109.5 . . ? C18 C21 H21B 109.5 . . ? H21A C21 H21B 109.5 . . ? C18 C21 H21C 109.5 . . ? H21A C21 H21C 109.5 . . ? H21B C21 H21C 109.5 . . ? N4 C22 Cu 178.78(16) . . ? N4 C23 C24 107.55(15) . . ? N4 C23 C25 107.15(15) . . ? C24 C23 C25 111.57(16) . . ? N4 C23 C26 107.64(14) . . ? C24 C23 C26 111.26(16) . . ? C25 C23 C26 111.42(15) . . ? 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 . . ? C23 C25 H25A 109.5 . . ? C23 C25 H25B 109.5 . . ? H25A C25 H25B 109.5 . . ? C23 C25 H25C 109.5 . . ? H25A C25 H25C 109.5 . . ? H25B C25 H25C 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 . . ? _diffrn_measured_fraction_theta_max 0.997 _diffrn_reflns_theta_full 26.50 _diffrn_measured_fraction_theta_full 0.997 _refine_diff_density_max 0.465 _refine_diff_density_min -0.247 _refine_diff_density_rms 0.063 #===END data_dias636b _database_code_depnum_ccdc_archive 'CCDC 818792' #TrackingRef '- TAPCuAg.cif' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common (N((CF3)C(C6F5)N)2)Ag(CNtBu)2 _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C26 H18 Ag F16 N5' _chemical_formula_weight 812.32 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)/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 19.9480(8) _cell_length_b 11.4960(5) _cell_length_c 13.2404(5) _cell_angle_alpha 90.00 _cell_angle_beta 90.4660(10) _cell_angle_gamma 90.00 _cell_volume 3036.2(2) _cell_formula_units_Z 4 _cell_measurement_temperature 100(2) _cell_measurement_reflns_used 7977 _cell_measurement_theta_min 2.35 _cell_measurement_theta_max 28.36 _exptl_crystal_description rods _exptl_crystal_colour colorless _exptl_crystal_size_max 0.23 _exptl_crystal_size_mid 0.19 _exptl_crystal_size_min 0.17 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.777 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1600 _exptl_absorpt_coefficient_mu 0.789 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.8393 _exptl_absorpt_correction_T_max 0.8775 _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_standards_number 0 _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 24060 _diffrn_reflns_av_R_equivalents 0.0375 _diffrn_reflns_av_sigmaI/netI 0.0329 _diffrn_reflns_limit_h_min -24 _diffrn_reflns_limit_h_max 24 _diffrn_reflns_limit_k_min -14 _diffrn_reflns_limit_k_max 14 _diffrn_reflns_limit_l_min -16 _diffrn_reflns_limit_l_max 16 _diffrn_reflns_theta_min 2.04 _diffrn_reflns_theta_max 26.00 _reflns_number_total 5963 _reflns_number_gt 5545 _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, 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^)+(0.0386P)^2^+3.4852P] 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 5963 _refine_ls_number_parameters 676 _refine_ls_number_restraints 23 _refine_ls_R_factor_all 0.0402 _refine_ls_R_factor_gt 0.0374 _refine_ls_wR_factor_ref 0.0971 _refine_ls_wR_factor_gt 0.0951 _refine_ls_goodness_of_fit_ref 1.138 _refine_ls_restrained_S_all 1.159 _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 0.250103(11) 0.847060(18) 0.286882(16) 0.03065(9) Uani 1 1 d . A . N2 N 0.24891(13) 0.9338(2) 0.11825(18) 0.0303(5) Uani 1 1 d D . . N1 N 0.3074(3) 0.7828(5) 0.0402(4) 0.0326(12) Uani 0.561(3) 1 d PD A 1 N3 N 0.1825(7) 1.0998(11) 0.1658(11) 0.031(2) Uani 0.561(3) 1 d PD A 1 N4 N 0.09144(14) 0.8130(2) 0.3223(2) 0.0395(6) Uani 1 1 d . A . N5 N 0.40841(15) 0.8136(3) 0.3247(2) 0.0440(7) Uani 1 1 d . A . C1 C 0.2866(3) 0.8882(4) 0.0494(4) 0.0288(11) Uani 0.561(3) 1 d PD A 1 C2 C 0.3259(5) 0.9701(10) -0.0188(8) 0.0366(19) Uani 0.561(3) 1 d P A 1 C3 C 0.2006(3) 1.0198(4) 0.1023(4) 0.0279(11) Uani 0.561(3) 1 d PD A 1 C4 C 0.1564(6) 1.0173(7) 0.0067(7) 0.038(2) Uani 0.561(3) 1 d P A 1 C5 C 0.2751(3) 0.6905(4) 0.0955(3) 0.0275(13) Uiso 0.561(3) 1 d PGD A 1 C6 C 0.2062(3) 0.6744(4) 0.1024(4) 0.0302(18) Uani 0.561(3) 1 d PG A 1 C7 C 0.1809(3) 0.5779(4) 0.1525(5) 0.035(2) Uani 0.561(3) 1 d PG A 1 C8 C 0.2245(4) 0.4974(3) 0.1958(5) 0.038(3) Uani 0.561(3) 1 d PG A 1 C9 C 0.2934(4) 0.5134(3) 0.1889(5) 0.045(3) Uani 0.561(3) 1 d PG A 1 C10 C 0.3187(3) 0.6100(4) 0.1388(4) 0.040(2) Uani 0.561(3) 1 d PG A 1 C11 C 0.2163(3) 1.1227(4) 0.2635(5) 0.033(3) Uani 0.561(3) 1 d PGD A 1 C12 C 0.2857(3) 1.1139(4) 0.2586(5) 0.032(2) Uani 0.561(3) 1 d PGD A 1 C13 C 0.3242(2) 1.1222(5) 0.3463(6) 0.038(2) Uani 0.561(3) 1 d PGD A 1 C14 C 0.2934(3) 1.1394(5) 0.4388(5) 0.032(2) Uani 0.561(3) 1 d PGD A 1 C15 C 0.2240(3) 1.1482(5) 0.4438(5) 0.0251(19) Uani 0.561(3) 1 d PGD A 1 C16 C 0.1855(2) 1.1398(5) 0.3561(6) 0.0326(18) Uani 0.561(3) 1 d PG A 1 C17 C 0.14817(17) 0.8251(3) 0.3159(2) 0.0364(7) Uani 1 1 d . . . C18 C 0.01825(18) 0.7992(4) 0.3300(3) 0.0548(10) Uani 1 1 d . . . C19 C -0.0035(3) 0.8805(6) 0.4116(5) 0.098(2) Uani 1 1 d . A . H19A H 0.0152 0.8547 0.4765 0.147 Uiso 1 1 calc R . . H19B H -0.0526 0.8810 0.4151 0.147 Uiso 1 1 calc R . . H19C H 0.0126 0.9592 0.3966 0.147 Uiso 1 1 calc R . . C20 C -0.0102(3) 0.8364(5) 0.2259(5) 0.0791(15) Uani 1 1 d . A . H20A H 0.0042 0.9160 0.2109 0.119 Uiso 1 1 calc R . . H20B H -0.0592 0.8330 0.2271 0.119 Uiso 1 1 calc R . . H20C H 0.0065 0.7837 0.1736 0.119 Uiso 1 1 calc R . . C21 C 0.0040(2) 0.6725(4) 0.3462(5) 0.0820(17) Uani 1 1 d . A . H21A H 0.0247 0.6269 0.2922 0.123 Uiso 1 1 calc R . . H21B H -0.0446 0.6597 0.3454 0.123 Uiso 1 1 calc R . . H21C H 0.0226 0.6482 0.4116 0.123 Uiso 1 1 calc R . . C22 C 0.35272(17) 0.8266(3) 0.3169(2) 0.0372(7) Uani 1 1 d . . . C23 C 0.4813(2) 0.7982(5) 0.3338(4) 0.0693(13) Uani 1 1 d . . . C24 C 0.5045(3) 0.8843(8) 0.4131(6) 0.126(3) Uani 1 1 d . A . H24A H 0.4891 0.9624 0.3947 0.190 Uiso 1 1 calc R . . H24B H 0.5536 0.8835 0.4172 0.190 Uiso 1 1 calc R . . H24C H 0.4859 0.8625 0.4787 0.190 Uiso 1 1 calc R . . C25 C 0.5105(3) 0.8355(6) 0.2284(6) 0.107(2) Uani 1 1 d . A . H25A H 0.4906 0.7874 0.1750 0.161 Uiso 1 1 calc R . . H25B H 0.5593 0.8250 0.2290 0.161 Uiso 1 1 calc R . . H25C H 0.4999 0.9175 0.2156 0.161 Uiso 1 1 calc R . . C26 C 0.4958(2) 0.6727(5) 0.3450(5) 0.099(2) Uani 1 1 d U A . H26A H 0.4816 0.6465 0.4119 0.148 Uiso 1 1 calc R . . H26B H 0.5440 0.6594 0.3377 0.148 Uiso 1 1 calc R . . H26C H 0.4714 0.6290 0.2929 0.148 Uiso 1 1 calc R . . F1 F 0.2966(2) 1.0750(3) -0.0304(3) 0.0424(9) Uani 0.561(3) 1 d P A 1 F2 F 0.3914(13) 0.990(3) 0.0217(17) 0.057(4) Uani 0.561(3) 1 d P A 1 F3 F 0.3363(3) 0.9278(4) -0.1111(4) 0.0454(11) Uani 0.561(3) 1 d P A 1 F4 F 0.1818(3) 0.9497(4) -0.0669(5) 0.0411(12) Uani 0.561(3) 1 d P A 1 F5 F 0.1475(2) 1.1233(3) -0.0342(3) 0.0490(10) Uani 0.561(3) 1 d P A 1 F6 F 0.0951(11) 0.976(2) 0.027(2) 0.057(5) Uani 0.561(3) 1 d P A 1 N1A N 0.1893(4) 0.7839(7) 0.0391(5) 0.0334(16) Uani 0.439(3) 1 d PD A 2 F8 F 0.1146(3) 0.5626(5) 0.1539(4) 0.0575(13) Uani 0.561(3) 1 d P A 1 F9 F 0.1976(3) 0.4030(4) 0.2419(5) 0.0573(15) Uani 0.561(3) 1 d P A 1 F10 F 0.3326(3) 0.4336(5) 0.2310(5) 0.0569(15) Uani 0.561(3) 1 d P A 1 F11 F 0.3840(3) 0.6215(5) 0.1380(4) 0.0505(11) Uani 0.561(3) 1 d P A 1 F12 F 0.3230(6) 1.1323(8) 0.1802(8) 0.0425(19) Uani 0.561(3) 1 d PD A 1 F16 F 0.1187(3) 1.1565(6) 0.3597(4) 0.0672(16) Uani 0.561(3) 1 d PD A 1 F13 F 0.3884(2) 1.1078(6) 0.3462(4) 0.0615(13) Uani 0.561(3) 1 d PD A 1 F14 F 0.3277(4) 1.1456(6) 0.5249(6) 0.0533(16) Uani 0.561(3) 1 d PD A 1 F15 F 0.1923(4) 1.1679(6) 0.5317(5) 0.0516(16) Uani 0.561(3) 1 d P A 1 C1A C 0.2115(3) 0.8891(6) 0.0481(5) 0.0309(15) Uani 0.439(3) 1 d PD A 2 F7 F 0.1642(2) 0.7452(4) 0.0544(3) 0.0408(10) Uani 0.561(3) 1 d P A 1 C3A C 0.2989(3) 1.0195(5) 0.1022(5) 0.0272(14) Uani 0.439(3) 1 d PD A 2 N3A N 0.3174(11) 1.0985(14) 0.1684(15) 0.039(4) Uani 0.439(3) 1 d PD A 2 F12A F 0.1754(7) 1.1300(11) 0.1802(11) 0.042(2) Uani 0.439(3) 1 d PD A 2 F7A F 0.3328(3) 0.7442(5) 0.0525(4) 0.0412(13) Uani 0.439(3) 1 d P A 2 F1A F 0.3511(3) 1.1230(4) -0.0342(3) 0.0496(13) Uani 0.439(3) 1 d P A 2 F3A F 0.3158(4) 0.9492(5) -0.0683(6) 0.0414(15) Uani 0.439(3) 1 d P A 2 F2A F 0.3971(15) 0.974(3) 0.027(2) 0.059(7) Uani 0.439(3) 1 d P A 2 C2A C 0.3411(7) 1.0161(10) 0.0056(10) 0.040(3) Uani 0.439(3) 1 d P A 2 F5A F 0.2016(3) 1.0771(4) -0.0308(3) 0.0433(12) Uani 0.439(3) 1 d P A 2 F4A F 0.1623(3) 0.9295(5) -0.1119(5) 0.0431(13) Uani 0.439(3) 1 d P A 2 F6A F 0.1102(13) 0.989(3) 0.021(2) 0.043(4) Uani 0.439(3) 1 d P A 2 C4A C 0.1719(6) 0.9732(11) -0.0199(10) 0.034(2) Uani 0.439(3) 1 d P A 2 F9A F 0.2999(4) 0.4032(6) 0.2406(6) 0.057(2) Uani 0.439(3) 1 d P A 2 F10A F 0.1649(4) 0.4362(6) 0.2312(5) 0.0578(19) Uani 0.439(3) 1 d P A 2 F11A F 0.1130(3) 0.6233(6) 0.1375(5) 0.0494(14) Uani 0.439(3) 1 d P A 2 F8A F 0.3829(3) 0.5614(6) 0.1510(5) 0.0567(16) Uani 0.439(3) 1 d P A 2 F16A F 0.3799(3) 1.1732(5) 0.3642(4) 0.0425(13) Uani 0.439(3) 1 d PD A 2 F15A F 0.3036(4) 1.1767(7) 0.5345(7) 0.0400(16) Uani 0.439(3) 1 d PD A 2 F14A F 0.1690(4) 1.1376(8) 0.5217(7) 0.0415(17) Uani 0.439(3) 1 d P A 2 F13A F 0.1115(3) 1.0959(4) 0.3414(4) 0.0342(12) Uani 0.439(3) 1 d P A 2 C5A C 0.2920(3) 0.6754(5) 0.1011(5) 0.0341(19) Uiso 0.439(3) 1 d PG A 2 C6A C 0.2232(3) 0.6931(5) 0.0942(5) 0.032(2) Uani 0.439(3) 1 d PGD A 2 C7A C 0.1795(4) 0.6138(5) 0.1375(6) 0.037(3) Uani 0.439(3) 1 d PG A 2 C8A C 0.2045(5) 0.5167(4) 0.1878(6) 0.035(3) Uani 0.439(3) 1 d PG A 2 C9A C 0.2733(5) 0.4990(4) 0.1947(6) 0.035(3) Uani 0.439(3) 1 d PG A 2 C10A C 0.3171(4) 0.5783(5) 0.1513(6) 0.034(2) Uani 0.439(3) 1 d PG A 2 C11A C 0.2147(4) 1.1153(5) 0.2549(6) 0.034(4) Uani 0.439(3) 1 d PGD A 2 C12A C 0.2834(4) 1.1327(4) 0.2643(6) 0.031(3) Uani 0.439(3) 1 d PGD A 2 C13A C 0.3119(3) 1.1523(6) 0.3589(7) 0.028(2) Uani 0.439(3) 1 d PGD A 2 C14A C 0.2717(4) 1.1545(6) 0.4442(6) 0.020(2) Uani 0.439(3) 1 d PGD A 2 C15A C 0.2030(4) 1.1372(6) 0.4348(7) 0.032(3) Uani 0.439(3) 1 d PGD A 2 C16A C 0.1745(3) 1.1176(6) 0.3402(7) 0.040(3) Uani 0.439(3) 1 d PG A 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 0.03366(14) 0.02464(13) 0.03362(14) -0.00002(8) -0.00065(9) -0.00011(8) N2 0.0384(14) 0.0222(12) 0.0304(12) -0.0016(9) -0.0017(10) -0.0023(10) N1 0.038(3) 0.026(3) 0.034(3) 0.001(2) -0.003(2) 0.004(2) N3 0.022(4) 0.030(5) 0.040(5) 0.006(4) -0.001(3) 0.012(3) N4 0.0373(16) 0.0370(14) 0.0442(15) -0.0015(12) 0.0010(12) 0.0049(12) N5 0.0359(17) 0.0457(16) 0.0503(17) -0.0040(13) -0.0008(12) -0.0069(13) C1 0.035(3) 0.022(2) 0.029(3) -0.0022(19) -0.004(2) 0.001(2) C2 0.048(5) 0.035(5) 0.027(5) -0.002(4) 0.004(4) 0.007(4) C3 0.031(3) 0.021(2) 0.032(3) -0.001(2) -0.006(2) -0.006(2) C4 0.058(6) 0.024(4) 0.032(4) -0.006(3) -0.015(4) 0.006(4) C6 0.034(4) 0.024(3) 0.032(4) -0.001(3) -0.002(3) -0.002(3) C7 0.051(5) 0.017(4) 0.036(4) 0.005(3) -0.005(3) -0.001(3) C8 0.068(8) 0.016(3) 0.031(3) -0.001(2) -0.005(4) 0.010(4) C9 0.060(6) 0.042(5) 0.031(4) -0.010(4) 0.000(3) 0.018(4) C10 0.057(5) 0.032(4) 0.031(4) 0.004(3) -0.001(3) 0.007(3) C11 0.034(8) 0.038(7) 0.027(5) 0.001(5) -0.010(5) 0.010(5) C12 0.028(5) 0.022(3) 0.046(6) -0.002(3) -0.007(4) -0.005(3) C13 0.029(4) 0.042(4) 0.041(4) 0.002(3) 0.003(3) 0.002(3) C14 0.021(5) 0.028(4) 0.045(4) 0.004(3) -0.008(3) 0.004(3) C15 0.028(6) 0.028(3) 0.019(3) 0.000(2) 0.001(3) 0.005(3) C16 0.016(3) 0.056(5) 0.026(4) 0.000(3) -0.004(3) 0.010(3) C17 0.0382(19) 0.0323(16) 0.0389(17) -0.0009(13) 0.0024(13) 0.0028(13) C18 0.0310(18) 0.060(2) 0.073(3) -0.004(2) -0.0009(17) 0.0066(17) C19 0.058(3) 0.138(5) 0.098(4) -0.030(4) 0.022(3) 0.018(3) C20 0.061(3) 0.074(3) 0.102(4) 0.007(3) -0.023(3) 0.012(2) C21 0.034(2) 0.081(3) 0.130(5) 0.043(3) -0.004(2) -0.008(2) C22 0.0396(19) 0.0329(16) 0.0389(17) 0.0014(13) 0.0006(13) -0.0042(13) C23 0.031(2) 0.083(3) 0.094(3) -0.015(3) -0.002(2) -0.012(2) C24 0.063(4) 0.184(8) 0.132(6) -0.045(6) -0.030(4) -0.024(4) C25 0.068(4) 0.104(5) 0.149(6) 0.006(4) 0.042(4) -0.017(3) C26 0.040(2) 0.113(4) 0.144(5) 0.055(4) 0.003(3) 0.014(3) F1 0.061(2) 0.0245(16) 0.0418(19) 0.0027(14) 0.0082(16) 0.0015(16) F2 0.071(8) 0.049(5) 0.052(5) 0.001(3) -0.003(5) -0.026(6) F3 0.070(3) 0.037(2) 0.029(3) -0.0016(18) 0.0122(19) 0.0030(19) F4 0.067(3) 0.028(2) 0.028(3) -0.008(2) -0.015(3) 0.0069(19) F5 0.073(3) 0.0289(17) 0.045(2) 0.0018(14) -0.0230(18) 0.0116(18) F6 0.039(8) 0.066(6) 0.065(7) -0.014(5) -0.016(5) 0.005(5) N1A 0.039(4) 0.027(4) 0.033(3) 0.001(3) -0.002(3) -0.005(3) F8 0.053(3) 0.039(3) 0.080(3) 0.003(2) -0.002(2) -0.016(2) F9 0.097(5) 0.025(2) 0.050(3) 0.0021(19) 0.006(3) -0.009(2) F10 0.087(5) 0.039(3) 0.044(2) 0.008(2) 0.001(3) 0.030(3) F11 0.048(3) 0.046(3) 0.058(3) 0.003(2) 0.0000(18) 0.019(3) F12 0.035(3) 0.053(6) 0.039(2) 0.003(3) 0.006(2) -0.016(4) F16 0.038(3) 0.110(5) 0.054(3) 0.002(3) 0.010(2) 0.022(3) F13 0.035(2) 0.095(4) 0.055(3) 0.011(3) -0.0086(19) -0.012(3) F14 0.066(5) 0.057(4) 0.037(3) 0.005(3) -0.020(3) -0.008(3) F15 0.076(5) 0.047(4) 0.033(3) 0.003(2) 0.015(3) 0.015(3) C1A 0.037(4) 0.026(3) 0.030(3) -0.003(3) 0.005(3) -0.004(3) F7 0.042(3) 0.027(2) 0.053(2) 0.0022(17) -0.0136(19) -0.0010(17) C3A 0.026(3) 0.024(3) 0.031(3) -0.001(3) 0.003(2) -0.001(2) N3A 0.026(5) 0.035(8) 0.055(9) 0.018(6) 0.004(5) -0.009(5) F12A 0.037(4) 0.052(7) 0.039(4) 0.003(4) 0.001(3) 0.020(4) F7A 0.045(3) 0.029(3) 0.049(3) 0.003(2) 0.008(2) 0.001(2) F1A 0.073(4) 0.032(2) 0.044(3) -0.0008(19) 0.019(2) -0.015(2) F3A 0.064(4) 0.033(3) 0.028(4) -0.001(3) 0.011(3) -0.007(2) F2A 0.058(8) 0.069(13) 0.051(8) -0.011(8) 0.029(9) -0.016(6) C2A 0.053(7) 0.035(6) 0.031(6) -0.005(4) 0.011(5) -0.011(6) F5A 0.062(3) 0.026(2) 0.042(2) 0.0035(18) -0.010(2) -0.007(2) F4A 0.065(4) 0.034(3) 0.030(3) -0.004(2) -0.007(2) -0.005(2) F6A 0.035(10) 0.051(7) 0.043(4) 0.001(4) -0.010(6) 0.012(7) C4A 0.049(6) 0.027(6) 0.025(7) -0.010(5) -0.008(5) -0.006(5) F9A 0.097(6) 0.029(3) 0.044(3) 0.002(2) -0.007(4) 0.013(3) F10A 0.089(6) 0.040(4) 0.045(3) 0.007(3) 0.001(4) -0.032(4) F11A 0.044(3) 0.046(3) 0.058(3) 0.001(3) -0.001(2) -0.018(3) F8A 0.049(3) 0.042(3) 0.079(4) 0.001(3) 0.002(3) 0.020(3) F16A 0.035(3) 0.045(3) 0.048(3) -0.016(2) -0.006(2) -0.007(2) F15A 0.053(5) 0.034(4) 0.033(3) -0.003(2) -0.012(3) 0.001(3) F14A 0.048(4) 0.041(4) 0.035(3) -0.002(3) 0.012(3) -0.009(3) F13A 0.029(2) 0.031(3) 0.043(3) -0.008(2) 0.0019(18) 0.002(2) C6A 0.039(6) 0.026(4) 0.030(4) -0.001(3) 0.010(3) -0.004(4) C7A 0.055(6) 0.024(6) 0.031(5) 0.004(5) -0.005(4) -0.007(4) C8A 0.043(6) 0.027(6) 0.035(5) -0.005(4) 0.000(4) -0.015(5) C9A 0.056(8) 0.015(4) 0.033(5) 0.005(3) -0.003(5) 0.007(5) C10A 0.051(6) 0.024(5) 0.029(4) 0.007(4) 0.008(4) -0.003(4) C11A 0.046(11) 0.019(6) 0.039(7) 0.003(6) 0.015(7) -0.002(7) C12A 0.047(8) 0.025(4) 0.022(5) 0.006(3) 0.010(5) 0.002(4) C13A 0.015(3) 0.036(5) 0.033(5) -0.007(4) 0.003(3) 0.002(3) C14A 0.022(6) 0.019(3) 0.018(3) 0.000(2) -0.004(3) 0.007(4) C15A 0.019(5) 0.024(4) 0.053(7) 0.002(4) 0.001(4) 0.002(3) C16A 0.049(7) 0.032(4) 0.039(6) -0.002(4) -0.011(4) -0.005(4) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Ag C17 2.088(3) . ? Ag C22 2.095(3) . ? Ag N2 2.445(2) . ? N2 C1A 1.293(7) . ? N2 C1 1.298(6) . ? N2 C3 1.395(5) . ? N2 C3A 1.419(6) . ? N1 C1 1.286(8) . ? N1 C5 1.444(7) . ? N3 C3 1.300(11) . ? N3 C11 1.478(15) . ? N4 C17 1.144(4) . ? N4 C18 1.473(5) . ? N5 C22 1.125(4) . ? N5 C23 1.468(5) . ? C1 C2 1.526(11) . ? C2 F3 1.333(11) . ? C2 F1 1.348(10) . ? C2 F2 1.43(3) . ? C3 C4 1.536(10) . ? C4 F6 1.34(2) . ? C4 F5 1.345(8) . ? C4 F4 1.348(10) . ? C5 C6 1.3900 . ? C5 C10 1.3900 . ? C6 F7 1.326(6) . ? C6 C7 1.3900 . ? C7 F8 1.336(8) . ? C7 C8 1.3900 . ? C8 F9 1.358(7) . ? C8 C9 1.3900 . ? C9 F10 1.326(8) . ? C9 C10 1.3900 . ? C10 F11 1.309(8) . ? C11 C12 1.3900 . ? C11 C16 1.3900 . ? C12 F12 1.299(11) . ? C12 C13 1.3900 . ? C13 F13 1.291(7) . ? C13 C14 1.3900 . ? C14 F14 1.326(9) . ? C14 C15 1.3900 . ? C15 F15 1.349(9) . ? C15 C16 1.3900 . ? C16 F16 1.346(7) . ? C18 C19 1.497(7) . ? C18 C21 1.499(6) . ? C18 C20 1.546(7) . ? C19 H19A 0.9800 . ? C19 H19B 0.9800 . ? C19 H19C 0.9800 . ? C20 H20A 0.9800 . ? C20 H20B 0.9800 . ? C20 H20C 0.9800 . ? C21 H21A 0.9800 . ? C21 H21B 0.9800 . ? C21 H21C 0.9800 . ? C23 C26 1.479(7) . ? C23 C24 1.512(8) . ? C23 C25 1.577(8) . ? C24 H24A 0.9800 . ? C24 H24B 0.9800 . ? C24 H24C 0.9800 . ? C25 H25A 0.9800 . ? C25 H25B 0.9800 . ? C25 H25C 0.9800 . ? C26 H26A 0.9800 . ? C26 H26B 0.9800 . ? C26 H26C 0.9800 . ? N1A C1A 1.293(10) . ? N1A C6A 1.439(9) . ? C1A C4A 1.534(13) . ? C3A N3A 1.313(15) . ? C3A C2A 1.537(12) . ? N3A C12A 1.497(18) . ? F12A C11A 1.268(16) . ? F7A C5A 1.308(8) . ? F1A C2A 1.352(12) . ? F3A C2A 1.341(13) . ? F2A C2A 1.25(4) . ? F5A C4A 1.341(11) . ? F4A C4A 1.330(13) . ? F6A C4A 1.36(3) . ? F9A C9A 1.363(9) . ? F10A C8A 1.349(9) . ? F11A C7A 1.330(9) . ? F8A C10A 1.327(10) . ? F16A C13A 1.378(8) . ? F15A C14A 1.374(12) . ? F14A C15A 1.341(12) . ? F13A C16A 1.280(9) . ? C5A C6A 1.3900 . ? C5A C10A 1.3900 . ? C6A C7A 1.3900 . ? C7A C8A 1.3900 . ? C8A C9A 1.3900 . ? C9A C10A 1.3900 . ? C11A C12A 1.3900 . ? C11A C16A 1.3900 . ? C12A C13A 1.3900 . ? C13A C14A 1.3900 . ? C14A C15A 1.3900 . ? C15A C16A 1.3900 . ? 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 C17 Ag C22 154.56(13) . . ? C17 Ag N2 102.42(11) . . ? C22 Ag N2 102.78(11) . . ? C1A N2 C1 70.7(4) . . ? C1A N2 C3 77.2(4) . . ? C1 N2 C3 125.7(4) . . ? C1A N2 C3A 124.8(4) . . ? C1 N2 C3A 76.3(4) . . ? C3 N2 C3A 88.3(3) . . ? C1A N2 Ag 119.7(3) . . ? C1 N2 Ag 118.4(3) . . ? C3 N2 Ag 115.4(3) . . ? C3A N2 Ag 114.7(3) . . ? C1 N1 C5 120.0(5) . . ? C3 N3 C11 124.4(10) . . ? C17 N4 C18 179.2(4) . . ? C22 N5 C23 179.1(4) . . ? N1 C1 N2 129.5(5) . . ? N1 C1 C2 111.0(6) . . ? N2 C1 C2 118.0(5) . . ? F3 C2 F1 107.0(7) . . ? F3 C2 F2 104.8(9) . . ? F1 C2 F2 107.2(16) . . ? F3 C2 C1 113.6(9) . . ? F1 C2 C1 113.2(6) . . ? F2 C2 C1 110.5(12) . . ? N3 C3 N2 126.8(8) . . ? N3 C3 C4 112.6(8) . . ? N2 C3 C4 120.2(5) . . ? F6 C4 F5 106.6(13) . . ? F6 C4 F4 106.7(16) . . ? F5 C4 F4 106.2(7) . . ? F6 C4 C3 111.1(13) . . ? F5 C4 C3 112.8(6) . . ? F4 C4 C3 112.9(8) . . ? C6 C5 C10 120.0 . . ? C6 C5 N1 125.1(4) . . ? C10 C5 N1 114.8(4) . . ? F7 C6 C7 119.2(4) . . ? F7 C6 C5 120.5(4) . . ? C7 C6 C5 120.0 . . ? F8 C7 C6 118.4(5) . . ? F8 C7 C8 121.5(5) . . ? C6 C7 C8 120.0 . . ? F9 C8 C9 122.0(6) . . ? F9 C8 C7 118.0(6) . . ? C9 C8 C7 120.0 . . ? F10 C9 C10 122.6(5) . . ? F10 C9 C8 117.4(5) . . ? C10 C9 C8 120.0 . . ? F11 C10 C9 116.7(4) . . ? F11 C10 C5 123.2(4) . . ? C9 C10 C5 120.0 . . ? C12 C11 C16 120.0 . . ? C12 C11 N3 113.2(6) . . ? C16 C11 N3 126.5(6) . . ? F12 C12 C11 127.1(7) . . ? F12 C12 C13 109.8(7) . . ? C11 C12 C13 120.0 . . ? F13 C13 C14 117.7(5) . . ? F13 C13 C12 122.2(4) . . ? C14 C13 C12 120.0 . . ? F14 C14 C13 122.4(5) . . ? F14 C14 C15 117.6(5) . . ? C13 C14 C15 120.0 . . ? F15 C15 C16 118.2(5) . . ? F15 C15 C14 121.8(5) . . ? C16 C15 C14 120.0 . . ? F16 C16 C15 120.0(4) . . ? F16 C16 C11 119.8(5) . . ? C15 C16 C11 120.0 . . ? N4 C17 Ag 173.7(3) . . ? N4 C18 C19 106.0(4) . . ? N4 C18 C21 107.7(3) . . ? C19 C18 C21 116.5(5) . . ? N4 C18 C20 105.4(4) . . ? C19 C18 C20 111.4(4) . . ? C21 C18 C20 109.1(4) . . ? C18 C19 H19A 109.5 . . ? C18 C19 H19B 109.5 . . ? H19A C19 H19B 109.5 . . ? C18 C19 H19C 109.5 . . ? H19A C19 H19C 109.5 . . ? H19B C19 H19C 109.5 . . ? C18 C20 H20A 109.5 . . ? C18 C20 H20B 109.5 . . ? H20A C20 H20B 109.5 . . ? C18 C20 H20C 109.5 . . ? H20A C20 H20C 109.5 . . ? H20B C20 H20C 109.5 . . ? C18 C21 H21A 109.5 . . ? C18 C21 H21B 109.5 . . ? H21A C21 H21B 109.5 . . ? C18 C21 H21C 109.5 . . ? H21A C21 H21C 109.5 . . ? H21B C21 H21C 109.5 . . ? N5 C22 Ag 174.3(3) . . ? N5 C23 C26 108.6(4) . . ? N5 C23 C24 106.0(4) . . ? C26 C23 C24 120.6(6) . . ? N5 C23 C25 105.6(4) . . ? C26 C23 C25 106.3(5) . . ? C24 C23 C25 108.8(5) . . ? 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 . . ? C23 C25 H25A 109.5 . . ? C23 C25 H25B 109.5 . . ? H25A C25 H25B 109.5 . . ? C23 C25 H25C 109.5 . . ? H25A C25 H25C 109.5 . . ? H25B C25 H25C 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 . . ? C1A N1A C6A 118.2(7) . . ? N1A C1A N2 129.3(7) . . ? N1A C1A C4A 111.1(7) . . ? N2 C1A C4A 117.5(7) . . ? N3A C3A N2 125.0(10) . . ? N3A C3A C2A 114.8(11) . . ? N2 C3A C2A 119.8(7) . . ? C3A N3A C12A 128.4(14) . . ? F2A C2A F3A 105.9(16) . . ? F2A C2A F1A 107.9(16) . . ? F3A C2A F1A 107.0(9) . . ? F2A C2A C3A 108.4(15) . . ? F3A C2A C3A 114.6(10) . . ? F1A C2A C3A 112.6(9) . . ? F4A C4A F5A 107.3(9) . . ? F4A C4A F6A 106.7(15) . . ? F5A C4A F6A 108.7(17) . . ? F4A C4A C1A 111.7(11) . . ? F5A C4A C1A 113.5(7) . . ? F6A C4A C1A 108.6(12) . . ? F7A C5A C6A 119.8(5) . . ? F7A C5A C10A 119.9(5) . . ? C6A C5A C10A 120.0 . . ? C7A C6A C5A 120.0 . . ? C7A C6A N1A 113.0(5) . . ? C5A C6A N1A 126.8(5) . . ? F11A C7A C6A 125.1(5) . . ? F11A C7A C8A 114.9(5) . . ? C6A C7A C8A 120.0 . . ? F10A C8A C7A 123.1(7) . . ? F10A C8A C9A 116.9(7) . . ? C7A C8A C9A 120.0 . . ? F9A C9A C10A 118.1(7) . . ? F9A C9A C8A 121.9(7) . . ? C10A C9A C8A 120.0 . . ? F8A C10A C9A 122.0(6) . . ? F8A C10A C5A 117.9(6) . . ? C9A C10A C5A 120.0 . . ? F12A C11A C12A 130.8(9) . . ? F12A C11A C16A 105.9(8) . . ? C12A C11A C16A 120.0 . . ? C11A C12A C13A 120.0 . . ? C11A C12A N3A 109.9(9) . . ? C13A C12A N3A 128.4(10) . . ? F16A C13A C14A 121.9(5) . . ? F16A C13A C12A 118.0(5) . . ? C14A C13A C12A 120.0 . . ? F15A C14A C13A 116.4(6) . . ? F15A C14A C15A 123.6(6) . . ? C13A C14A C15A 120.0 . . ? F14A C15A C14A 115.4(6) . . ? F14A C15A C16A 124.6(6) . . ? C14A C15A C16A 120.0 . . ? F13A C16A C15A 114.5(6) . . ? F13A C16A C11A 125.4(6) . . ? C15A C16A C11A 120.0 . . ? _diffrn_measured_fraction_theta_max 0.999 _diffrn_reflns_theta_full 26.00 _diffrn_measured_fraction_theta_full 0.999 _refine_diff_density_max 0.980 _refine_diff_density_min -0.339 _refine_diff_density_rms 0.074 data_dias701s _database_code_depnum_ccdc_archive 'CCDC 818793' #TrackingRef '- TAPCuAg.cif' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common (N((CF3)C(C6F5)N)2)H _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C16 H F16 N3' _chemical_formula_weight 539.20 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)/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 7.660(2) _cell_length_b 7.236(2) _cell_length_c 31.921(9) _cell_angle_alpha 90.00 _cell_angle_beta 90.188(3) _cell_angle_gamma 90.00 _cell_volume 1769.2(8) _cell_formula_units_Z 4 _cell_measurement_temperature 100(2) _cell_measurement_reflns_used 7708 _cell_measurement_theta_min 2.55 _cell_measurement_theta_max 28.29 _exptl_crystal_description rods _exptl_crystal_colour colorless _exptl_crystal_size_max 0.36 _exptl_crystal_size_mid 0.12 _exptl_crystal_size_min 0.03 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 2.024 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1048 _exptl_absorpt_coefficient_mu 0.241 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.9181 _exptl_absorpt_correction_T_max 0.9928 _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 15226 _diffrn_reflns_av_R_equivalents 0.0263 _diffrn_reflns_av_sigmaI/netI 0.0225 _diffrn_reflns_limit_h_min -9 _diffrn_reflns_limit_h_max 9 _diffrn_reflns_limit_k_min -9 _diffrn_reflns_limit_k_max 9 _diffrn_reflns_limit_l_min -40 _diffrn_reflns_limit_l_max 40 _diffrn_reflns_theta_min 1.28 _diffrn_reflns_theta_max 26.50 _reflns_number_total 3666 _reflns_number_gt 3493 _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^)+(0.0720P)^2^+1.4860P] 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 3666 _refine_ls_number_parameters 321 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0475 _refine_ls_R_factor_gt 0.0455 _refine_ls_wR_factor_ref 0.1202 _refine_ls_wR_factor_gt 0.1185 _refine_ls_goodness_of_fit_ref 1.033 _refine_ls_restrained_S_all 1.033 _refine_ls_shift/su_max 0.000 _refine_ls_shift/su_mean 0.000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group N1 N 0.5158(3) 0.7875(3) 0.15206(6) 0.0213(4) Uani 1 1 d . . . N2 N 0.5511(3) 0.4755(3) 0.15995(6) 0.0218(4) Uani 1 1 d . . . N3 N 0.4284(3) 0.1746(3) 0.15614(6) 0.0215(4) Uani 1 1 d . . . C1 C 0.4771(3) 0.6258(3) 0.17010(7) 0.0196(5) Uani 1 1 d . . . C2 C 0.5280(3) 0.2969(3) 0.17204(7) 0.0209(5) Uani 1 1 d . . . C3 C 0.6513(3) 0.7976(3) 0.12156(8) 0.0216(5) Uani 1 1 d . . . C4 C 0.8241(4) 0.7576(4) 0.13133(8) 0.0238(5) Uani 1 1 d . . . C5 C 0.9540(4) 0.7739(3) 0.10172(9) 0.0252(5) Uani 1 1 d . . . C6 C 0.9122(4) 0.8338(4) 0.06183(9) 0.0276(6) Uani 1 1 d . . . C7 C 0.7413(4) 0.8748(4) 0.05156(8) 0.0272(6) Uani 1 1 d . . . C8 C 0.6118(4) 0.8551(4) 0.08096(8) 0.0241(5) Uani 1 1 d . . . C9 C 0.3390(4) 0.6386(4) 0.20500(8) 0.0242(5) Uani 1 1 d . . . C10 C 0.6522(4) 0.2312(4) 0.20739(8) 0.0260(5) Uani 1 1 d . . . C11 C 0.3050(3) 0.2340(3) 0.12554(8) 0.0215(5) Uani 1 1 d . . . C12 C 0.3475(4) 0.3112(4) 0.08695(8) 0.0241(5) Uani 1 1 d . . . C13 C 0.2211(4) 0.3604(4) 0.05806(8) 0.0270(6) Uani 1 1 d . . . C14 C 0.0473(4) 0.3330(4) 0.06712(8) 0.0280(6) Uani 1 1 d . . . C15 C 0.0009(4) 0.2543(4) 0.10488(8) 0.0257(5) Uani 1 1 d . . . C16 C 0.1289(4) 0.2041(3) 0.13333(8) 0.0236(5) Uani 1 1 d . . . F1 F 0.2226(2) 0.5058(2) 0.20071(6) 0.0415(5) Uani 1 1 d . . . F2 F 0.4172(3) 0.6188(3) 0.24171(5) 0.0483(5) Uani 1 1 d . . . F3 F 0.2564(3) 0.7980(2) 0.20480(6) 0.0400(5) Uani 1 1 d . . . F4 F 0.7877(3) 0.3398(3) 0.21164(7) 0.0498(5) Uani 1 1 d . . . F5 F 0.5668(3) 0.2278(4) 0.24298(6) 0.0672(8) Uani 1 1 d . . . F6 F 0.7125(3) 0.0619(2) 0.20059(6) 0.0401(4) Uani 1 1 d . . . F7 F 0.8675(2) 0.7053(2) 0.17006(5) 0.0295(4) Uani 1 1 d . . . F8 F 1.1207(2) 0.7378(2) 0.11191(5) 0.0345(4) Uani 1 1 d . . . F9 F 1.0381(3) 0.8532(3) 0.03342(6) 0.0415(5) Uani 1 1 d . . . F10 F 0.7004(3) 0.9347(3) 0.01296(5) 0.0389(4) Uani 1 1 d . . . F11 F 0.4463(2) 0.8945(2) 0.07063(5) 0.0309(4) Uani 1 1 d . . . F12 F 0.5157(2) 0.3347(3) 0.07682(5) 0.0320(4) Uani 1 1 d . . . F13 F 0.2670(3) 0.4353(3) 0.02145(5) 0.0413(4) Uani 1 1 d . . . F14 F -0.0772(2) 0.3823(3) 0.03984(6) 0.0399(4) Uani 1 1 d . . . F15 F -0.1673(2) 0.2262(2) 0.11412(5) 0.0346(4) Uani 1 1 d . . . F16 F 0.0801(2) 0.1259(2) 0.16957(5) 0.0307(4) Uani 1 1 d . . . H1 H 0.455(4) 0.919(4) 0.1603(8) 0.012(6) 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 0.0223(10) 0.0196(10) 0.0221(10) 0.0011(8) 0.0024(8) -0.0015(8) N2 0.0241(10) 0.0199(10) 0.0214(10) 0.0008(8) 0.0009(8) 0.0015(8) N3 0.0228(10) 0.0204(10) 0.0214(10) 0.0016(8) -0.0005(9) 0.0011(8) C1 0.0211(12) 0.0194(11) 0.0184(11) -0.0019(9) -0.0020(9) -0.0015(9) C2 0.0227(12) 0.0189(11) 0.0210(11) -0.0001(9) 0.0068(10) 0.0017(9) C3 0.0247(12) 0.0177(11) 0.0223(11) -0.0027(9) 0.0050(10) -0.0054(10) C4 0.0299(14) 0.0218(11) 0.0196(12) -0.0006(10) 0.0002(10) -0.0041(10) C5 0.0228(12) 0.0196(12) 0.0331(14) -0.0035(10) 0.0029(11) -0.0030(10) C6 0.0316(14) 0.0245(13) 0.0268(13) -0.0011(10) 0.0129(11) -0.0023(11) C7 0.0370(15) 0.0241(13) 0.0205(12) 0.0014(10) 0.0043(11) -0.0022(11) C8 0.0254(13) 0.0235(12) 0.0235(12) -0.0034(10) 0.0026(10) -0.0039(10) C9 0.0281(13) 0.0239(12) 0.0207(12) 0.0017(10) 0.0037(10) 0.0030(10) C10 0.0297(13) 0.0265(13) 0.0217(12) -0.0033(10) -0.0029(11) 0.0071(11) C11 0.0255(13) 0.0184(11) 0.0207(12) -0.0017(9) -0.0016(10) 0.0053(10) C12 0.0245(13) 0.0239(12) 0.0239(12) -0.0002(10) -0.0004(10) 0.0033(10) C13 0.0359(14) 0.0267(12) 0.0183(12) 0.0002(10) -0.0040(11) 0.0048(11) C14 0.0323(14) 0.0252(12) 0.0264(13) -0.0053(10) -0.0128(11) 0.0093(11) C15 0.0253(14) 0.0222(12) 0.0296(13) -0.0072(10) -0.0039(11) 0.0039(11) C16 0.0265(13) 0.0203(12) 0.0240(12) -0.0020(10) -0.0012(10) 0.0049(10) F1 0.0370(10) 0.0355(9) 0.0522(11) -0.0119(8) 0.0205(9) -0.0098(8) F2 0.0426(11) 0.0834(16) 0.0188(8) 0.0030(9) 0.0000(7) 0.0101(11) F3 0.0475(11) 0.0257(8) 0.0470(10) 0.0037(7) 0.0234(9) 0.0073(7) F4 0.0521(12) 0.0306(9) 0.0664(13) 0.0078(9) -0.0318(11) -0.0061(9) F5 0.0472(12) 0.133(2) 0.0213(9) 0.0135(11) 0.0037(8) 0.0343(15) F6 0.0510(11) 0.0272(8) 0.0420(10) -0.0058(7) -0.0214(8) 0.0066(8) F7 0.0298(8) 0.0356(9) 0.0231(8) 0.0024(6) -0.0025(6) -0.0023(7) F8 0.0247(8) 0.0371(9) 0.0416(10) -0.0014(7) 0.0046(7) 0.0013(7) F9 0.0389(10) 0.0489(11) 0.0368(9) 0.0036(8) 0.0215(8) -0.0015(8) F10 0.0497(11) 0.0440(10) 0.0230(8) 0.0105(7) 0.0058(7) 0.0013(9) F11 0.0283(8) 0.0360(9) 0.0283(8) 0.0023(7) -0.0023(7) 0.0018(7) F12 0.0260(8) 0.0456(9) 0.0245(8) 0.0060(7) 0.0010(6) 0.0019(7) F13 0.0503(11) 0.0481(10) 0.0256(8) 0.0150(8) -0.0062(8) 0.0050(9) F14 0.0381(10) 0.0469(10) 0.0344(9) 0.0031(8) -0.0194(8) 0.0106(8) F15 0.0244(8) 0.0397(9) 0.0396(10) -0.0064(8) -0.0052(7) 0.0041(7) F16 0.0277(8) 0.0392(9) 0.0252(8) 0.0051(7) 0.0022(6) 0.0004(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 N1 C1 1.338(3) . ? N1 C3 1.427(3) . ? N1 H1 1.09(3) . ? N2 C1 1.269(3) . ? N2 C2 1.361(3) . ? N3 C2 1.273(3) . ? N3 C11 1.424(3) . ? C1 C9 1.542(3) . ? C2 C10 1.548(4) . ? C3 C4 1.390(4) . ? C3 C8 1.394(4) . ? C4 F7 1.334(3) . ? C4 C5 1.379(4) . ? C5 F8 1.343(3) . ? C5 C6 1.382(4) . ? C6 F9 1.333(3) . ? C6 C7 1.381(4) . ? C7 F10 1.342(3) . ? C7 C8 1.375(4) . ? C8 F11 1.339(3) . ? C9 F3 1.316(3) . ? C9 F1 1.318(3) . ? C9 F2 1.322(3) . ? C10 F4 1.309(4) . ? C10 F5 1.313(3) . ? C10 F6 1.327(3) . ? C11 C16 1.390(4) . ? C11 C12 1.392(3) . ? C12 F12 1.340(3) . ? C12 C13 1.381(4) . ? C13 F13 1.336(3) . ? C13 C14 1.377(4) . ? C14 F14 1.338(3) . ? C14 C15 1.381(4) . ? C15 F15 1.338(3) . ? C15 C16 1.383(4) . ? C16 F16 1.342(3) . ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag C1 N1 C3 120.1(2) . . ? C1 N1 H1 124.2(14) . . ? C3 N1 H1 115.6(14) . . ? C1 N2 C2 133.1(2) . . ? C2 N3 C11 117.3(2) . . ? N2 C1 N1 122.7(2) . . ? N2 C1 C9 123.0(2) . . ? N1 C1 C9 114.3(2) . . ? N3 C2 N2 128.7(2) . . ? N3 C2 C10 116.3(2) . . ? N2 C2 C10 114.7(2) . . ? C4 C3 C8 118.3(2) . . ? C4 C3 N1 122.0(2) . . ? C8 C3 N1 119.6(2) . . ? F7 C4 C5 118.8(2) . . ? F7 C4 C3 120.1(2) . . ? C5 C4 C3 121.1(2) . . ? F8 C5 C4 120.3(3) . . ? F8 C5 C6 120.1(2) . . ? C4 C5 C6 119.5(3) . . ? F9 C6 C7 120.2(3) . . ? F9 C6 C5 119.6(3) . . ? C7 C6 C5 120.2(2) . . ? F10 C7 C8 119.5(3) . . ? F10 C7 C6 120.4(2) . . ? C8 C7 C6 120.1(3) . . ? F11 C8 C7 119.6(2) . . ? F11 C8 C3 119.6(2) . . ? C7 C8 C3 120.7(3) . . ? F3 C9 F1 108.3(2) . . ? F3 C9 F2 108.4(2) . . ? F1 C9 F2 108.5(2) . . ? F3 C9 C1 112.4(2) . . ? F1 C9 C1 110.3(2) . . ? F2 C9 C1 108.9(2) . . ? F4 C10 F5 108.6(3) . . ? F4 C10 F6 107.2(2) . . ? F5 C10 F6 107.4(3) . . ? F4 C10 C2 112.1(2) . . ? F5 C10 C2 109.2(2) . . ? F6 C10 C2 112.2(2) . . ? C16 C11 C12 116.8(2) . . ? C16 C11 N3 118.2(2) . . ? C12 C11 N3 124.9(2) . . ? F12 C12 C13 118.6(2) . . ? F12 C12 C11 119.5(2) . . ? C13 C12 C11 121.9(3) . . ? F13 C13 C14 119.9(2) . . ? F13 C13 C12 120.1(3) . . ? C14 C13 C12 119.9(3) . . ? F14 C14 C13 120.8(3) . . ? F14 C14 C15 119.6(3) . . ? C13 C14 C15 119.6(2) . . ? F15 C15 C14 120.4(2) . . ? F15 C15 C16 119.8(2) . . ? C14 C15 C16 119.9(3) . . ? F16 C16 C15 118.5(2) . . ? F16 C16 C11 119.6(2) . . ? C15 C16 C11 121.9(2) . . ? _diffrn_measured_fraction_theta_max 0.998 _diffrn_reflns_theta_full 26.50 _diffrn_measured_fraction_theta_full 0.998 _refine_diff_density_max 0.611 _refine_diff_density_min -0.283 _refine_diff_density_rms 0.075 #===END data_dias704m _database_code_depnum_ccdc_archive 'CCDC 818794' #TrackingRef '- TAPCuAg.cif' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common (N((CF3)C(C6F5)N)2)Ag(PPh3)2 _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C52 H30 Ag F16 N3 P2' _chemical_formula_weight 1170.60 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' P P 0.1023 0.0942 '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 11.3585(9) _cell_length_b 16.9513(14) _cell_length_c 24.725(2) _cell_angle_alpha 90.00 _cell_angle_beta 93.4220(10) _cell_angle_gamma 90.00 _cell_volume 4752.1(7) _cell_formula_units_Z 4 _cell_measurement_temperature 100(2) _cell_measurement_reflns_used 8191 _cell_measurement_theta_min 2.27 _cell_measurement_theta_max 27.36 _exptl_crystal_description prism _exptl_crystal_colour colorless _exptl_crystal_size_max 0.05 _exptl_crystal_size_mid 0.03 _exptl_crystal_size_min 0.03 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.636 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 2336 _exptl_absorpt_coefficient_mu 0.596 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.626 _exptl_absorpt_correction_T_max 0.745 _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 46428 _diffrn_reflns_av_R_equivalents 0.0544 _diffrn_reflns_av_sigmaI/netI 0.0532 _diffrn_reflns_limit_h_min -15 _diffrn_reflns_limit_h_max 15 _diffrn_reflns_limit_k_min -22 _diffrn_reflns_limit_k_max 22 _diffrn_reflns_limit_l_min -32 _diffrn_reflns_limit_l_max 32 _diffrn_reflns_theta_min 1.46 _diffrn_reflns_theta_max 28.29 _reflns_number_total 11784 _reflns_number_gt 8864 _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^)+(0.0482P)^2^+1.1577P] 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 11784 _refine_ls_number_parameters 667 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0648 _refine_ls_R_factor_gt 0.0420 _refine_ls_wR_factor_ref 0.1006 _refine_ls_wR_factor_gt 0.0903 _refine_ls_goodness_of_fit_ref 1.025 _refine_ls_restrained_S_all 1.025 _refine_ls_shift/su_max 0.001 _refine_ls_shift/su_mean 0.000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Ag1 Ag 0.094244(16) 0.574354(11) 0.197164(8) 0.01706(6) Uani 1 1 d . . . P1 P -0.07637(6) 0.61551(4) 0.14006(3) 0.01715(14) Uani 1 1 d . . . P2 P 0.28966(6) 0.53508(4) 0.17108(3) 0.01617(14) Uani 1 1 d . . . F1 F 0.00630(15) 0.46575(10) 0.29138(8) 0.0369(4) Uani 1 1 d . . . F2 F -0.12094(14) 0.55539(11) 0.26839(6) 0.0317(4) Uani 1 1 d . . . F3 F -0.11216(13) 0.50878(9) 0.34928(6) 0.0254(4) Uani 1 1 d . . . F4 F -0.16841(14) 0.67408(10) 0.34720(6) 0.0300(4) Uani 1 1 d . . . F5 F -0.23836(14) 0.61694(10) 0.41571(7) 0.0318(4) Uani 1 1 d . . . F6 F -0.15627(14) 0.73028(9) 0.42492(7) 0.0299(4) Uani 1 1 d . . . F7 F 0.09298(14) 0.46963(9) 0.41535(7) 0.0280(4) Uani 1 1 d . . . F8 F 0.30368(16) 0.41399(10) 0.45093(8) 0.0395(5) Uani 1 1 d . . . F9 F 0.42000(14) 0.47752(10) 0.54012(7) 0.0343(4) Uani 1 1 d . . . F10 F 0.32362(16) 0.60114(11) 0.59136(7) 0.0373(4) Uani 1 1 d . . . F11 F 0.11980(16) 0.66490(11) 0.55195(7) 0.0384(5) Uani 1 1 d . . . F12 F 0.15976(14) 0.75541(10) 0.23854(7) 0.0296(4) Uani 1 1 d . . . F13 F 0.35785(16) 0.83877(10) 0.26115(8) 0.0384(4) Uani 1 1 d . . . F14 F 0.52245(15) 0.78719(11) 0.33790(8) 0.0391(5) Uani 1 1 d . . . F15 F 0.48495(14) 0.64970(11) 0.39133(7) 0.0324(4) Uani 1 1 d . . . F16 F 0.29024(13) 0.56426(9) 0.36785(6) 0.0237(3) Uani 1 1 d . . . N1 N 0.11714(18) 0.60958(13) 0.28791(9) 0.0183(5) Uani 1 1 d . . . N2 N 0.05261(18) 0.62303(12) 0.37541(8) 0.0168(4) Uani 1 1 d . . . N3 N -0.00972(19) 0.60543(13) 0.46427(9) 0.0191(5) Uani 1 1 d . . . C1 C -0.1708(2) 0.68912(15) 0.16922(10) 0.0184(5) Uani 1 1 d . . . C2 C -0.1245(3) 0.73298(18) 0.21314(12) 0.0305(7) Uani 1 1 d . . . H2 H -0.0470 0.7223 0.2279 0.037 Uiso 1 1 calc R . . C3 C -0.1904(3) 0.7918(2) 0.23543(13) 0.0379(8) Uani 1 1 d . . . H3 H -0.1571 0.8223 0.2647 0.045 Uiso 1 1 calc R . . C4 C -0.3047(3) 0.80650(18) 0.21535(12) 0.0311(7) Uani 1 1 d . . . H4 H -0.3504 0.8462 0.2313 0.037 Uiso 1 1 calc R . . C5 C -0.3518(2) 0.76314(17) 0.17213(12) 0.0267(6) Uani 1 1 d . . . H5 H -0.4300 0.7733 0.1581 0.032 Uiso 1 1 calc R . . C6 C -0.2857(2) 0.70478(17) 0.14908(11) 0.0236(6) Uani 1 1 d . . . H6 H -0.3189 0.6752 0.1193 0.028 Uiso 1 1 calc R . . C7 C -0.1759(2) 0.53879(15) 0.11304(11) 0.0194(5) Uani 1 1 d . . . C8 C -0.1886(3) 0.46942(17) 0.14244(12) 0.0261(6) Uani 1 1 d . . . H8 H -0.1451 0.4624 0.1761 0.031 Uiso 1 1 calc R . . C9 C -0.2643(3) 0.41083(18) 0.12282(12) 0.0312(7) Uani 1 1 d . . . H9 H -0.2725 0.3637 0.1430 0.037 Uiso 1 1 calc R . . C10 C -0.3282(3) 0.42050(18) 0.07388(12) 0.0290(7) Uani 1 1 d . . . H10 H -0.3806 0.3802 0.0607 0.035 Uiso 1 1 calc R . . C11 C -0.3160(2) 0.48872(18) 0.04410(12) 0.0278(6) Uani 1 1 d . . . H11 H -0.3598 0.4953 0.0105 0.033 Uiso 1 1 calc R . . C12 C -0.2397(2) 0.54771(17) 0.06338(11) 0.0241(6) Uani 1 1 d . . . H12 H -0.2308 0.5943 0.0427 0.029 Uiso 1 1 calc R . . C13 C -0.0248(2) 0.66128(16) 0.07892(11) 0.0204(6) Uani 1 1 d . . . C14 C -0.0353(2) 0.74129(17) 0.06882(12) 0.0266(6) Uani 1 1 d . . . H14 H -0.0749 0.7742 0.0930 0.032 Uiso 1 1 calc R . . C15 C 0.0123(3) 0.7738(2) 0.02298(13) 0.0354(8) Uani 1 1 d . . . H15 H 0.0038 0.8287 0.0159 0.042 Uiso 1 1 calc R . . C16 C 0.0710(3) 0.7273(2) -0.01183(13) 0.0396(9) Uani 1 1 d . . . H16 H 0.1052 0.7499 -0.0423 0.047 Uiso 1 1 calc R . . C17 C 0.0802(3) 0.6468(2) -0.00214(14) 0.0450(9) Uani 1 1 d . . . H17 H 0.1190 0.6141 -0.0267 0.054 Uiso 1 1 calc R . . C18 C 0.0332(3) 0.6139(2) 0.04302(12) 0.0333(7) Uani 1 1 d . . . H18 H 0.0405 0.5588 0.0495 0.040 Uiso 1 1 calc R . . C19 C 0.3028(2) 0.44129(15) 0.13630(11) 0.0200(6) Uani 1 1 d . . . C20 C 0.4013(3) 0.39285(17) 0.14361(13) 0.0290(7) Uani 1 1 d . . . H20 H 0.4657 0.4089 0.1673 0.035 Uiso 1 1 calc R . . C21 C 0.4063(3) 0.32111(18) 0.11647(14) 0.0346(7) Uani 1 1 d . . . H21 H 0.4730 0.2878 0.1226 0.042 Uiso 1 1 calc R . . C22 C 0.3154(3) 0.29819(17) 0.08084(12) 0.0322(7) Uani 1 1 d . . . H22 H 0.3202 0.2498 0.0617 0.039 Uiso 1 1 calc R . . C23 C 0.2169(3) 0.34560(17) 0.07295(12) 0.0330(7) Uani 1 1 d . . . H23 H 0.1540 0.3299 0.0483 0.040 Uiso 1 1 calc R . . C24 C 0.2100(3) 0.41611(16) 0.10100(12) 0.0270(6) Uani 1 1 d . . . H24 H 0.1411 0.4477 0.0961 0.032 Uiso 1 1 calc R . . C25 C 0.3387(2) 0.60848(16) 0.12366(10) 0.0193(5) Uani 1 1 d . . . C26 C 0.2867(2) 0.68290(17) 0.12396(12) 0.0277(6) Uani 1 1 d . . . H26 H 0.2271 0.6935 0.1484 0.033 Uiso 1 1 calc R . . C27 C 0.3205(3) 0.74158(19) 0.08926(14) 0.0387(8) Uani 1 1 d . . . H27 H 0.2845 0.7922 0.0899 0.046 Uiso 1 1 calc R . . C28 C 0.4072(3) 0.7261(2) 0.05358(13) 0.0375(8) Uani 1 1 d . . . H28 H 0.4297 0.7657 0.0291 0.045 Uiso 1 1 calc R . . C29 C 0.4607(3) 0.6533(2) 0.05357(12) 0.0330(7) Uani 1 1 d . . . H29 H 0.5213 0.6435 0.0296 0.040 Uiso 1 1 calc R . . C30 C 0.4270(2) 0.59388(18) 0.08828(11) 0.0252(6) Uani 1 1 d . . . H30 H 0.4641 0.5437 0.0878 0.030 Uiso 1 1 calc R . . C31 C 0.4066(2) 0.53139(15) 0.22447(11) 0.0187(5) Uani 1 1 d . . . C32 C 0.3977(2) 0.47668(17) 0.26622(11) 0.0256(6) Uani 1 1 d . . . H32 H 0.3307 0.4431 0.2666 0.031 Uiso 1 1 calc R . . C33 C 0.4863(3) 0.47122(18) 0.30711(12) 0.0311(7) Uani 1 1 d . . . H33 H 0.4808 0.4329 0.3348 0.037 Uiso 1 1 calc R . . C34 C 0.5827(3) 0.52114(19) 0.30787(12) 0.0317(7) Uani 1 1 d . . . H34 H 0.6429 0.5173 0.3361 0.038 Uiso 1 1 calc R . . C35 C 0.5910(2) 0.57665(18) 0.26730(12) 0.0286(6) Uani 1 1 d . . . H35 H 0.6566 0.6115 0.2679 0.034 Uiso 1 1 calc R . . C36 C 0.5035(2) 0.58171(16) 0.22541(11) 0.0220(6) Uani 1 1 d . . . H36 H 0.5100 0.6196 0.1975 0.026 Uiso 1 1 calc R . . C37 C 0.0452(2) 0.59426(15) 0.32637(10) 0.0171(5) Uani 1 1 d . . . C38 C -0.0276(2) 0.62175(14) 0.41376(10) 0.0167(5) Uani 1 1 d . . . C39 C 0.2173(2) 0.65664(15) 0.30275(10) 0.0182(5) Uani 1 1 d . . . C40 C 0.2392(2) 0.72681(16) 0.27617(11) 0.0218(6) Uani 1 1 d . . . C41 C 0.3414(3) 0.77070(16) 0.28743(12) 0.0256(6) Uani 1 1 d . . . C42 C 0.4236(2) 0.74512(18) 0.32608(12) 0.0277(6) Uani 1 1 d . . . C43 C 0.4049(2) 0.67545(17) 0.35326(11) 0.0230(6) Uani 1 1 d . . . C44 C 0.3036(2) 0.63234(15) 0.34149(10) 0.0190(5) Uani 1 1 d . . . C45 C 0.1506(2) 0.50683(15) 0.45688(11) 0.0206(6) Uani 1 1 d . . . C46 C 0.2578(3) 0.47653(16) 0.47574(12) 0.0252(6) Uani 1 1 d . . . C47 C 0.3174(2) 0.50862(16) 0.52029(12) 0.0245(6) Uani 1 1 d . . . C48 C 0.2683(3) 0.57115(16) 0.54633(11) 0.0251(6) Uani 1 1 d . . . C49 C 0.1626(3) 0.60212(16) 0.52632(11) 0.0233(6) Uani 1 1 d . . . C50 C 0.1006(2) 0.57187(15) 0.48057(10) 0.0189(5) Uani 1 1 d . . . C51 C -0.1486(2) 0.66025(16) 0.40025(11) 0.0203(6) Uani 1 1 d . . . C52 C -0.0464(2) 0.53065(17) 0.30890(11) 0.0235(6) 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 0.01378(10) 0.02121(10) 0.01606(10) -0.00038(8) -0.00030(7) 0.00125(8) P1 0.0143(3) 0.0208(3) 0.0162(3) 0.0002(3) 0.0000(3) 0.0010(3) P2 0.0137(3) 0.0176(3) 0.0171(3) 0.0008(3) -0.0002(3) 0.0013(3) F1 0.0292(9) 0.0291(9) 0.0537(12) -0.0194(9) 0.0129(8) -0.0087(8) F2 0.0212(8) 0.0537(11) 0.0197(9) -0.0011(8) -0.0035(7) -0.0113(8) F3 0.0225(8) 0.0308(9) 0.0232(9) -0.0014(7) 0.0032(7) -0.0100(7) F4 0.0243(9) 0.0454(10) 0.0202(8) 0.0044(8) 0.0006(7) 0.0082(8) F5 0.0166(8) 0.0356(10) 0.0435(11) 0.0139(8) 0.0043(7) -0.0004(7) F6 0.0276(9) 0.0253(9) 0.0367(10) -0.0050(7) 0.0016(7) 0.0081(7) F7 0.0312(9) 0.0206(8) 0.0312(9) -0.0051(7) -0.0069(7) 0.0007(7) F8 0.0406(11) 0.0275(10) 0.0497(12) -0.0066(8) -0.0046(9) 0.0147(8) F9 0.0221(9) 0.0361(10) 0.0439(11) 0.0125(8) -0.0041(8) 0.0041(7) F10 0.0390(10) 0.0396(10) 0.0310(10) 0.0007(8) -0.0173(8) -0.0012(8) F11 0.0445(11) 0.0410(11) 0.0283(10) -0.0125(8) -0.0097(8) 0.0155(9) F12 0.0249(9) 0.0324(9) 0.0311(9) 0.0110(7) -0.0037(7) -0.0003(7) F13 0.0374(10) 0.0287(9) 0.0494(12) 0.0101(8) 0.0048(9) -0.0116(8) F14 0.0255(9) 0.0429(11) 0.0483(12) -0.0064(9) -0.0020(8) -0.0169(8) F15 0.0212(9) 0.0468(11) 0.0279(9) -0.0027(8) -0.0099(7) -0.0007(8) F16 0.0199(8) 0.0275(9) 0.0236(8) 0.0055(7) 0.0010(6) 0.0007(6) N1 0.0148(11) 0.0227(11) 0.0172(11) -0.0022(9) -0.0009(9) -0.0012(9) N2 0.0159(11) 0.0183(11) 0.0162(11) 0.0000(8) 0.0005(9) -0.0025(9) N3 0.0185(11) 0.0198(11) 0.0190(11) 0.0016(9) 0.0008(9) 0.0006(9) C1 0.0174(13) 0.0209(13) 0.0168(13) 0.0023(10) 0.0009(10) 0.0022(10) C2 0.0224(15) 0.0357(17) 0.0324(17) -0.0088(13) -0.0069(12) 0.0086(13) C3 0.0388(19) 0.0416(19) 0.0321(18) -0.0148(15) -0.0063(14) 0.0113(15) C4 0.0344(17) 0.0303(16) 0.0295(16) -0.0007(13) 0.0084(13) 0.0117(13) C5 0.0195(14) 0.0310(16) 0.0296(16) 0.0046(13) 0.0012(12) 0.0064(12) C6 0.0192(13) 0.0301(15) 0.0210(14) -0.0012(12) -0.0019(11) 0.0030(11) C7 0.0173(13) 0.0215(13) 0.0198(13) -0.0034(11) 0.0043(11) 0.0000(11) C8 0.0295(16) 0.0288(15) 0.0202(14) 0.0000(12) 0.0028(12) -0.0050(12) C9 0.0377(18) 0.0287(16) 0.0282(16) -0.0020(12) 0.0115(14) -0.0087(13) C10 0.0228(14) 0.0318(16) 0.0330(17) -0.0114(13) 0.0058(12) -0.0037(12) C11 0.0234(15) 0.0319(16) 0.0275(16) -0.0096(13) -0.0047(12) 0.0026(12) C12 0.0243(14) 0.0246(14) 0.0232(15) -0.0021(11) -0.0003(12) 0.0042(12) C13 0.0125(12) 0.0300(15) 0.0186(13) 0.0049(11) -0.0002(10) 0.0001(11) C14 0.0254(15) 0.0282(15) 0.0256(15) -0.0004(12) -0.0021(12) -0.0068(12) C15 0.0310(17) 0.0374(18) 0.0369(18) 0.0115(14) -0.0054(14) -0.0127(14) C16 0.0185(15) 0.067(2) 0.0333(18) 0.0216(17) 0.0054(13) -0.0023(15) C17 0.0328(18) 0.072(3) 0.0324(18) 0.0186(17) 0.0173(15) 0.0237(17) C18 0.0335(17) 0.0403(18) 0.0273(16) 0.0108(14) 0.0103(13) 0.0184(14) C19 0.0217(14) 0.0208(13) 0.0180(13) -0.0001(10) 0.0054(11) -0.0023(11) C20 0.0188(14) 0.0265(15) 0.0419(18) -0.0068(13) 0.0034(13) -0.0016(12) C21 0.0267(16) 0.0262(16) 0.052(2) -0.0089(15) 0.0112(15) 0.0025(13) C22 0.0461(19) 0.0209(14) 0.0308(17) -0.0040(12) 0.0116(15) -0.0048(14) C23 0.049(2) 0.0249(15) 0.0242(16) -0.0044(12) -0.0101(14) -0.0075(14) C24 0.0339(16) 0.0207(14) 0.0253(15) -0.0002(11) -0.0084(12) 0.0017(12) C25 0.0177(13) 0.0237(14) 0.0160(13) 0.0024(11) -0.0037(10) -0.0036(11) C26 0.0217(14) 0.0267(15) 0.0344(17) 0.0064(13) -0.0011(12) 0.0007(12) C27 0.0317(17) 0.0286(17) 0.054(2) 0.0167(15) -0.0104(16) -0.0044(14) C28 0.0320(17) 0.047(2) 0.0317(17) 0.0196(15) -0.0148(14) -0.0186(15) C29 0.0256(16) 0.054(2) 0.0195(15) 0.0063(14) -0.0029(12) -0.0150(15) C30 0.0221(14) 0.0327(16) 0.0205(14) 0.0008(12) -0.0015(11) -0.0072(12) C31 0.0170(13) 0.0209(13) 0.0181(13) -0.0025(10) 0.0005(10) 0.0043(10) C32 0.0231(14) 0.0291(15) 0.0244(15) 0.0036(12) -0.0001(12) -0.0012(12) C33 0.0322(17) 0.0358(17) 0.0247(16) 0.0085(13) -0.0018(13) 0.0042(14) C34 0.0258(16) 0.0421(18) 0.0261(16) 0.0025(13) -0.0067(13) 0.0054(14) C35 0.0184(14) 0.0380(17) 0.0286(16) -0.0001(13) -0.0045(12) -0.0036(13) C36 0.0188(13) 0.0266(15) 0.0202(14) 0.0008(11) -0.0015(11) -0.0009(11) C37 0.0133(12) 0.0199(13) 0.0179(13) 0.0001(10) -0.0016(10) 0.0015(10) C38 0.0152(12) 0.0143(12) 0.0208(13) -0.0011(10) 0.0016(10) -0.0022(10) C39 0.0152(12) 0.0241(14) 0.0154(13) -0.0026(10) 0.0023(10) -0.0024(10) C40 0.0170(13) 0.0263(14) 0.0216(14) -0.0004(11) -0.0014(11) 0.0023(11) C41 0.0277(15) 0.0209(14) 0.0288(16) -0.0002(12) 0.0057(12) -0.0046(12) C42 0.0173(14) 0.0323(16) 0.0337(16) -0.0109(13) 0.0035(12) -0.0090(12) C43 0.0164(13) 0.0325(15) 0.0198(14) -0.0041(12) -0.0012(11) 0.0007(11) C44 0.0187(13) 0.0217(13) 0.0170(13) -0.0020(10) 0.0040(10) -0.0004(11) C45 0.0221(14) 0.0174(13) 0.0222(14) 0.0031(11) -0.0005(11) -0.0025(11) C46 0.0281(15) 0.0169(13) 0.0311(16) 0.0048(11) 0.0048(13) 0.0036(11) C47 0.0196(14) 0.0227(14) 0.0308(16) 0.0120(12) -0.0024(12) -0.0007(11) C48 0.0278(15) 0.0243(14) 0.0225(14) 0.0050(12) -0.0049(12) -0.0046(12) C49 0.0292(15) 0.0221(13) 0.0185(14) 0.0013(11) 0.0016(12) 0.0017(12) C50 0.0183(13) 0.0216(13) 0.0170(13) 0.0059(11) 0.0026(10) -0.0031(11) C51 0.0202(13) 0.0224(14) 0.0186(13) 0.0031(11) 0.0031(11) 0.0000(11) C52 0.0185(13) 0.0296(15) 0.0227(15) -0.0043(12) 0.0037(11) -0.0043(12) _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 2.321(2) . ? Ag1 P1 2.4308(7) . ? Ag1 P2 2.4406(7) . ? P1 C1 1.822(3) . ? P1 C7 1.824(3) . ? P1 C13 1.826(3) . ? P2 C31 1.818(3) . ? P2 C19 1.818(3) . ? P2 C25 1.819(3) . ? F1 C52 1.337(3) . ? F2 C52 1.340(3) . ? F3 C52 1.335(3) . ? F4 C51 1.338(3) . ? F5 C51 1.331(3) . ? F6 C51 1.340(3) . ? F7 C45 1.342(3) . ? F8 C46 1.345(3) . ? F9 C47 1.345(3) . ? F10 C48 1.345(3) . ? F11 C49 1.344(3) . ? F12 C40 1.347(3) . ? F13 C41 1.343(3) . ? F14 C42 1.348(3) . ? F15 C43 1.342(3) . ? F16 C44 1.338(3) . ? N1 C37 1.316(3) . ? N1 C39 1.419(3) . ? N2 C37 1.305(3) . ? N2 C38 1.354(3) . ? N3 C38 1.283(3) . ? N3 C50 1.413(3) . ? C1 C2 1.393(4) . ? C1 C6 1.394(4) . ? C2 C3 1.380(4) . ? C2 H2 0.9500 . ? C3 C4 1.385(4) . ? C3 H3 0.9500 . ? C4 C5 1.379(4) . ? C4 H4 0.9500 . ? C5 C6 1.385(4) . ? C5 H5 0.9500 . ? C6 H6 0.9500 . ? C7 C8 1.394(4) . ? C7 C12 1.396(4) . ? C8 C9 1.383(4) . ? C8 H8 0.9500 . ? C9 C10 1.383(4) . ? C9 H9 0.9500 . ? C10 C11 1.382(4) . ? C10 H10 0.9500 . ? C11 C12 1.389(4) . ? C11 H11 0.9500 . ? C12 H12 0.9500 . ? C13 C14 1.383(4) . ? C13 C18 1.392(4) . ? C14 C15 1.398(4) . ? C14 H14 0.9500 . ? C15 C16 1.370(5) . ? C15 H15 0.9500 . ? C16 C17 1.388(5) . ? C16 H16 0.9500 . ? C17 C18 1.383(4) . ? C17 H17 0.9500 . ? C18 H18 0.9500 . ? C19 C20 1.391(4) . ? C19 C24 1.395(4) . ? C20 C21 1.392(4) . ? C20 H20 0.9500 . ? C21 C22 1.373(4) . ? C21 H21 0.9500 . ? C22 C23 1.381(4) . ? C22 H22 0.9500 . ? C23 C24 1.387(4) . ? C23 H23 0.9500 . ? C24 H24 0.9500 . ? C25 C30 1.392(4) . ? C25 C26 1.393(4) . ? C26 C27 1.383(4) . ? C26 H26 0.9500 . ? C27 C28 1.386(5) . ? C27 H27 0.9500 . ? C28 C29 1.374(5) . ? C28 H28 0.9500 . ? C29 C30 1.392(4) . ? C29 H29 0.9500 . ? C30 H30 0.9500 . ? C31 C36 1.391(4) . ? C31 C32 1.396(4) . ? C32 C33 1.387(4) . ? C32 H32 0.9500 . ? C33 C34 1.383(4) . ? C33 H33 0.9500 . ? C34 C35 1.383(4) . ? C34 H34 0.9500 . ? C35 C36 1.395(4) . ? C35 H35 0.9500 . ? C36 H36 0.9500 . ? C37 C52 1.542(4) . ? C38 C51 1.539(4) . ? C39 C40 1.389(4) . ? C39 C44 1.392(4) . ? C40 C41 1.392(4) . ? C41 C42 1.366(4) . ? C42 C43 1.381(4) . ? C43 C44 1.379(4) . ? C45 C46 1.377(4) . ? C45 C50 1.386(4) . ? C46 C47 1.371(4) . ? C47 C48 1.375(4) . ? C48 C49 1.375(4) . ? C49 C50 1.394(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 N1 Ag1 P1 121.80(6) . . ? N1 Ag1 P2 105.93(5) . . ? P1 Ag1 P2 129.11(2) . . ? C1 P1 C7 105.46(12) . . ? C1 P1 C13 105.18(12) . . ? C7 P1 C13 102.83(12) . . ? C1 P1 Ag1 115.76(9) . . ? C7 P1 Ag1 117.61(9) . . ? C13 P1 Ag1 108.60(8) . . ? C31 P2 C19 103.67(12) . . ? C31 P2 C25 104.66(12) . . ? C19 P2 C25 104.86(12) . . ? C31 P2 Ag1 117.03(9) . . ? C19 P2 Ag1 117.72(9) . . ? C25 P2 Ag1 107.57(9) . . ? C37 N1 C39 116.5(2) . . ? C37 N1 Ag1 127.53(17) . . ? C39 N1 Ag1 115.87(16) . . ? C37 N2 C38 129.5(2) . . ? C38 N3 C50 116.8(2) . . ? C2 C1 C6 118.6(2) . . ? C2 C1 P1 118.0(2) . . ? C6 C1 P1 123.3(2) . . ? C3 C2 C1 120.5(3) . . ? C3 C2 H2 119.7 . . ? C1 C2 H2 119.7 . . ? C2 C3 C4 120.4(3) . . ? C2 C3 H3 119.8 . . ? C4 C3 H3 119.8 . . ? C5 C4 C3 119.6(3) . . ? C5 C4 H4 120.2 . . ? C3 C4 H4 120.2 . . ? C4 C5 C6 120.4(3) . . ? C4 C5 H5 119.8 . . ? C6 C5 H5 119.8 . . ? C5 C6 C1 120.5(3) . . ? C5 C6 H6 119.7 . . ? C1 C6 H6 119.7 . . ? C8 C7 C12 119.0(3) . . ? C8 C7 P1 119.5(2) . . ? C12 C7 P1 121.5(2) . . ? C9 C8 C7 120.3(3) . . ? C9 C8 H8 119.8 . . ? C7 C8 H8 119.8 . . ? C8 C9 C10 120.3(3) . . ? C8 C9 H9 119.8 . . ? C10 C9 H9 119.8 . . ? C11 C10 C9 120.1(3) . . ? C11 C10 H10 120.0 . . ? C9 C10 H10 120.0 . . ? C10 C11 C12 120.0(3) . . ? C10 C11 H11 120.0 . . ? C12 C11 H11 120.0 . . ? C11 C12 C7 120.3(3) . . ? C11 C12 H12 119.9 . . ? C7 C12 H12 119.9 . . ? C14 C13 C18 119.3(3) . . ? C14 C13 P1 122.5(2) . . ? C18 C13 P1 118.0(2) . . ? C13 C14 C15 120.0(3) . . ? C13 C14 H14 120.0 . . ? C15 C14 H14 120.0 . . ? C16 C15 C14 120.6(3) . . ? C16 C15 H15 119.7 . . ? C14 C15 H15 119.7 . . ? C15 C16 C17 119.5(3) . . ? C15 C16 H16 120.3 . . ? C17 C16 H16 120.3 . . ? C18 C17 C16 120.5(3) . . ? C18 C17 H17 119.8 . . ? C16 C17 H17 119.8 . . ? C17 C18 C13 120.2(3) . . ? C17 C18 H18 119.9 . . ? C13 C18 H18 119.9 . . ? C20 C19 C24 118.2(3) . . ? C20 C19 P2 122.9(2) . . ? C24 C19 P2 118.9(2) . . ? C19 C20 C21 120.6(3) . . ? C19 C20 H20 119.7 . . ? C21 C20 H20 119.7 . . ? C22 C21 C20 120.4(3) . . ? C22 C21 H21 119.8 . . ? C20 C21 H21 119.8 . . ? C21 C22 C23 119.8(3) . . ? C21 C22 H22 120.1 . . ? C23 C22 H22 120.1 . . ? C22 C23 C24 120.0(3) . . ? C22 C23 H23 120.0 . . ? C24 C23 H23 120.0 . . ? C23 C24 C19 120.9(3) . . ? C23 C24 H24 119.6 . . ? C19 C24 H24 119.6 . . ? C30 C25 C26 119.1(3) . . ? C30 C25 P2 122.9(2) . . ? C26 C25 P2 118.0(2) . . ? C27 C26 C25 121.0(3) . . ? C27 C26 H26 119.5 . . ? C25 C26 H26 119.5 . . ? C26 C27 C28 119.5(3) . . ? C26 C27 H27 120.3 . . ? C28 C27 H27 120.3 . . ? C29 C28 C27 120.1(3) . . ? C29 C28 H28 120.0 . . ? C27 C28 H28 120.0 . . ? C28 C29 C30 120.8(3) . . ? C28 C29 H29 119.6 . . ? C30 C29 H29 119.6 . . ? C25 C30 C29 119.6(3) . . ? C25 C30 H30 120.2 . . ? C29 C30 H30 120.2 . . ? C36 C31 C32 119.2(2) . . ? C36 C31 P2 122.3(2) . . ? C32 C31 P2 118.5(2) . . ? C33 C32 C31 120.1(3) . . ? C33 C32 H32 120.0 . . ? C31 C32 H32 120.0 . . ? C34 C33 C32 120.6(3) . . ? C34 C33 H33 119.7 . . ? C32 C33 H33 119.7 . . ? C35 C34 C33 119.6(3) . . ? C35 C34 H34 120.2 . . ? C33 C34 H34 120.2 . . ? C34 C35 C36 120.3(3) . . ? C34 C35 H35 119.9 . . ? C36 C35 H35 119.9 . . ? C31 C36 C35 120.2(3) . . ? C31 C36 H36 119.9 . . ? C35 C36 H36 119.9 . . ? N2 C37 N1 126.1(2) . . ? N2 C37 C52 121.8(2) . . ? N1 C37 C52 111.9(2) . . ? N3 C38 N2 127.6(2) . . ? N3 C38 C51 113.0(2) . . ? N2 C38 C51 118.1(2) . . ? C40 C39 C44 116.1(2) . . ? C40 C39 N1 121.5(2) . . ? C44 C39 N1 122.2(2) . . ? F12 C40 C39 120.2(2) . . ? F12 C40 C41 117.5(2) . . ? C39 C40 C41 122.3(2) . . ? F13 C41 C42 120.2(3) . . ? F13 C41 C40 120.0(3) . . ? C42 C41 C40 119.8(3) . . ? F14 C42 C41 120.6(3) . . ? F14 C42 C43 119.8(3) . . ? C41 C42 C43 119.6(3) . . ? F15 C43 C44 119.8(3) . . ? F15 C43 C42 120.2(2) . . ? C44 C43 C42 120.0(3) . . ? F16 C44 C43 118.1(2) . . ? F16 C44 C39 119.6(2) . . ? C43 C44 C39 122.2(2) . . ? F7 C45 C46 117.7(2) . . ? F7 C45 C50 120.3(2) . . ? C46 C45 C50 122.0(3) . . ? F8 C46 C47 119.5(3) . . ? F8 C46 C45 119.9(3) . . ? C47 C46 C45 120.6(3) . . ? F9 C47 C46 120.9(3) . . ? F9 C47 C48 119.9(3) . . ? C46 C47 C48 119.2(3) . . ? F10 C48 C49 120.5(3) . . ? F10 C48 C47 119.7(3) . . ? C49 C48 C47 119.7(3) . . ? F11 C49 C48 117.7(2) . . ? F11 C49 C50 119.6(2) . . ? C48 C49 C50 122.6(3) . . ? C45 C50 C49 115.8(2) . . ? C45 C50 N3 125.4(2) . . ? C49 C50 N3 118.7(2) . . ? F5 C51 F4 106.9(2) . . ? F5 C51 F6 106.6(2) . . ? F4 C51 F6 106.2(2) . . ? F5 C51 C38 113.1(2) . . ? F4 C51 C38 112.5(2) . . ? F6 C51 C38 111.0(2) . . ? F3 C52 F1 107.2(2) . . ? F3 C52 F2 106.8(2) . . ? F1 C52 F2 106.9(2) . . ? F3 C52 C37 112.5(2) . . ? F1 C52 C37 111.0(2) . . ? F2 C52 C37 112.1(2) . . ? _diffrn_measured_fraction_theta_max 0.999 _diffrn_reflns_theta_full 28.29 _diffrn_measured_fraction_theta_full 0.999 _refine_diff_density_max 1.155 _refine_diff_density_min -0.348 _refine_diff_density_rms 0.097 #===END data_dias710m _database_code_depnum_ccdc_archive 'CCDC 818795' #TrackingRef '- TAPCuAg.cif' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common (N((C3F7)C(C6F5)N)2)Ag(CNtBu)2 _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C90 H54 Ag3 F72 N15' _chemical_formula_weight 3037.09 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)/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 15.6234(19) _cell_length_b 19.773(2) _cell_length_c 35.489(4) _cell_angle_alpha 90.00 _cell_angle_beta 96.133(2) _cell_angle_gamma 90.00 _cell_volume 10900(2) _cell_formula_units_Z 4 _cell_measurement_temperature 100(2) _cell_measurement_reflns_used 9984 _cell_measurement_theta_min 2.30 _cell_measurement_theta_max 27.47 _exptl_crystal_description prism _exptl_crystal_colour colorless _exptl_crystal_size_max 0.17 _exptl_crystal_size_mid 0.15 _exptl_crystal_size_min 0.10 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.851 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 5952 _exptl_absorpt_coefficient_mu 0.710 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.623 _exptl_absorpt_correction_T_max 0.745 _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 107229 _diffrn_reflns_av_R_equivalents 0.0452 _diffrn_reflns_av_sigmaI/netI 0.0438 _diffrn_reflns_limit_h_min -20 _diffrn_reflns_limit_h_max 20 _diffrn_reflns_limit_k_min -25 _diffrn_reflns_limit_k_max 26 _diffrn_reflns_limit_l_min -47 _diffrn_reflns_limit_l_max 47 _diffrn_reflns_theta_min 1.18 _diffrn_reflns_theta_max 28.37 _reflns_number_total 27199 _reflns_number_gt 20575 _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 fullcycle _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0836P)^2^+16.3358P] 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 27199 _refine_ls_number_parameters 1639 _refine_ls_number_restraints 30 _refine_ls_R_factor_all 0.0765 _refine_ls_R_factor_gt 0.0571 _refine_ls_wR_factor_ref 0.1612 _refine_ls_wR_factor_gt 0.1455 _refine_ls_goodness_of_fit_ref 1.047 _refine_ls_restrained_S_all 1.061 _refine_ls_shift/su_max 0.055 _refine_ls_shift/su_mean 0.007 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 0.350038(17) 0.381695(13) 0.045264(7) 0.02553(6) Uani 1 1 d . . . F1 F 0.38291(15) 0.13226(11) 0.03926(6) 0.0357(5) Uani 1 1 d . . . F2 F 0.29955(16) 0.10753(11) 0.08253(7) 0.0393(5) Uani 1 1 d . . . F3 F 0.48289(14) 0.20704(12) 0.10205(7) 0.0371(5) Uani 1 1 d . . . F4 F 0.41160(17) 0.14149(14) 0.13749(7) 0.0463(6) Uani 1 1 d . . . F5 F 0.55558(18) 0.08459(16) 0.12814(8) 0.0594(8) Uani 1 1 d . . . F6 F 0.54380(17) 0.10283(16) 0.06765(8) 0.0560(7) Uani 1 1 d . . . F7 F 0.45713(19) 0.03246(13) 0.09221(9) 0.0561(7) Uani 1 1 d . . . F8 F 0.26996(15) 0.13730(11) -0.03128(7) 0.0372(5) Uani 1 1 d . . . F9 F 0.20600(14) 0.16481(11) 0.01809(6) 0.0357(5) Uani 1 1 d . . . F10 F 0.18985(17) 0.22300(14) -0.07430(7) 0.0478(6) Uani 1 1 d . . . F11 F 0.16744(15) 0.29258(11) -0.02786(7) 0.0383(5) Uani 1 1 d . . . F12 F 0.04891(16) 0.21091(15) -0.00494(8) 0.0525(7) Uani 1 1 d . . . F13 F 0.08006(17) 0.13186(12) -0.04354(9) 0.0506(7) Uani 1 1 d . . . F14 F 0.02797(17) 0.22590(15) -0.06579(9) 0.0581(7) Uani 1 1 d . . . F15 F 0.50453(15) 0.24711(12) 0.02663(7) 0.0399(5) Uani 1 1 d . . . F16 F 0.62209(17) 0.34594(16) 0.03575(7) 0.0513(7) Uani 1 1 d . . . F17 F 0.60578(18) 0.45851(14) -0.00782(9) 0.0556(7) Uani 1 1 d . . . F18 F 0.46979(18) 0.47176(13) -0.06188(8) 0.0525(7) Uani 1 1 d . . . F19 F 0.34815(16) 0.37462(13) -0.07054(7) 0.0433(6) Uani 1 1 d . . . F20 F 0.35641(16) 0.32811(13) 0.15828(7) 0.0414(5) Uani 1 1 d . . . F21 F 0.28907(18) 0.45101(13) 0.17005(7) 0.0470(6) Uani 1 1 d . . . F22 F 0.15047(18) 0.49541(12) 0.12350(8) 0.0484(6) Uani 1 1 d . . . F23 F 0.08538(16) 0.41884(14) 0.06389(7) 0.0487(6) Uani 1 1 d . . . F24 F 0.14910(15) 0.29541(13) 0.05274(7) 0.0433(6) Uani 1 1 d . . . F25 F 0.35996(15) 0.62407(11) 0.20134(7) 0.0384(5) Uani 1 1 d . . . F26 F 0.44801(14) 0.63965(11) 0.15855(6) 0.0350(5) Uani 1 1 d . . . N1 N 0.32581(18) 0.26159(14) 0.03770(8) 0.0234(6) Uani 1 1 d . . . N2 N 0.3540(2) 0.26009(15) -0.02717(9) 0.0305(7) Uani 1 1 d . . . N3 N 0.2932(2) 0.24355(16) 0.10148(9) 0.0324(7) Uani 1 1 d . . . N4 N 0.20488(19) 0.44973(15) -0.01577(9) 0.0277(6) Uani 1 1 d . . . N5 N 0.5072(2) 0.39995(18) 0.11197(9) 0.0339(7) Uani 1 1 d . . . C1 C 0.3182(2) 0.22467(19) 0.06915(10) 0.0293(7) Uani 1 1 d . . . C2 C 0.3564(3) 0.15268(19) 0.07258(11) 0.0322(8) Uani 1 1 d . . . C3 C 0.4369(3) 0.1493(2) 0.10299(12) 0.0370(9) Uani 1 1 d . . . C4 C 0.5001(3) 0.0910(2) 0.09755(13) 0.0468(11) Uani 1 1 d . . . C5 C 0.3176(2) 0.23860(17) 0.00181(10) 0.0271(7) Uani 1 1 d . . . C6 C 0.2435(2) 0.1892(2) -0.01177(10) 0.0312(8) Uani 1 1 d . . . C7 C 0.1714(3) 0.2269(2) -0.03776(12) 0.0361(8) Uani 1 1 d . . . C8 C 0.0800(3) 0.1981(2) -0.03745(14) 0.0435(10) Uani 1 1 d . . . C9 C 0.4198(2) 0.30854(18) -0.02095(11) 0.0295(8) Uani 1 1 d . . . C10 C 0.4150(2) 0.3663(2) -0.04441(11) 0.0326(8) Uani 1 1 d . . . C11 C 0.4775(3) 0.41609(19) -0.04011(12) 0.0350(9) Uani 1 1 d . . . C12 C 0.5458(3) 0.4091(2) -0.01257(12) 0.0370(9) Uani 1 1 d . . . C13 C 0.5538(3) 0.3526(2) 0.00943(11) 0.0358(9) Uani 1 1 d . . . C14 C 0.4918(3) 0.3029(2) 0.00521(11) 0.0320(8) Uani 1 1 d . . . C15 C 0.2568(2) 0.30793(19) 0.10466(11) 0.0312(8) Uani 1 1 d . . . C16 C 0.2891(2) 0.3490(2) 0.13488(11) 0.0324(8) Uani 1 1 d . . . C17 C 0.2549(3) 0.4122(2) 0.14126(11) 0.0346(8) Uani 1 1 d . . . C18 C 0.1852(3) 0.4351(2) 0.11740(12) 0.0363(9) Uani 1 1 d . . . C19 C 0.1518(3) 0.3954(2) 0.08759(12) 0.0374(9) Uani 1 1 d . . . C20 C 0.1866(3) 0.3324(2) 0.08149(11) 0.0335(8) Uani 1 1 d . . . C21 C 0.2562(2) 0.42642(18) 0.00567(11) 0.0287(7) Uani 1 1 d . . . C22 C 0.1399(2) 0.48265(19) -0.04209(10) 0.0310(8) Uani 1 1 d . . . C23 C 0.1850(3) 0.5064(2) -0.07603(12) 0.0457(10) Uani 1 1 d . . . H23A H 0.2332 0.5362 -0.0672 0.069 Uiso 1 1 calc R . . H23B H 0.1440 0.5312 -0.0938 0.069 Uiso 1 1 calc R . . H23C H 0.2068 0.4671 -0.0889 0.069 Uiso 1 1 calc R . . C24 C 0.1066(3) 0.5429(2) -0.02083(12) 0.0394(9) Uani 1 1 d . . . H24A H 0.0829 0.5268 0.0020 0.059 Uiso 1 1 calc R . . H24B H 0.0615 0.5662 -0.0372 0.059 Uiso 1 1 calc R . . H24C H 0.1541 0.5743 -0.0137 0.059 Uiso 1 1 calc R . . C25 C 0.0678(3) 0.4316(2) -0.05377(12) 0.0404(9) Uani 1 1 d . . . H25A H 0.0909 0.3940 -0.0675 0.061 Uiso 1 1 calc R . . H25B H 0.0218 0.4540 -0.0702 0.061 Uiso 1 1 calc R . . H25C H 0.0445 0.4143 -0.0311 0.061 Uiso 1 1 calc R . . C26 C 0.4530(3) 0.39528(19) 0.08812(11) 0.0319(8) Uani 1 1 d . . . C27 C 0.5753(3) 0.4050(3) 0.14398(12) 0.0447(10) Uani 1 1 d . . . C28 C 0.6562(3) 0.4295(3) 0.12792(14) 0.0511(12) Uani 1 1 d . . . H28A H 0.6712 0.3979 0.1084 0.077 Uiso 1 1 calc R . . H28B H 0.7037 0.4319 0.1483 0.077 Uiso 1 1 calc R . . H28C H 0.6459 0.4744 0.1167 0.077 Uiso 1 1 calc R . . C29 C 0.5436(4) 0.4564(4) 0.17135(17) 0.087(2) Uani 1 1 d . . . H29A H 0.5365 0.5005 0.1588 0.130 Uiso 1 1 calc R . . H29B H 0.5857 0.4602 0.1938 0.130 Uiso 1 1 calc R . . H29C H 0.4882 0.4414 0.1790 0.130 Uiso 1 1 calc R . . C30 C 0.5879(4) 0.3349(3) 0.16088(16) 0.0709(18) Uani 1 1 d . . . H30A H 0.5336 0.3189 0.1692 0.106 Uiso 1 1 calc R . . H30B H 0.6322 0.3364 0.1826 0.106 Uiso 1 1 calc R . . H30C H 0.6061 0.3038 0.1417 0.106 Uiso 1 1 calc R . . Ag2 Ag 0.366459(18) 0.873199(14) 0.129788(8) 0.02981(6) Uani 1 1 d . . . F27 F 0.53743(15) 0.73148(13) 0.20242(7) 0.0425(6) Uani 1 1 d . . . F28 F 0.52926(16) 0.62870(13) 0.22395(7) 0.0461(6) Uani 1 1 d . . . F29 F 0.45297(19) 0.78050(15) 0.25510(8) 0.0551(7) Uani 1 1 d . . . F30 F 0.40009(19) 0.68510(18) 0.26899(8) 0.0613(8) Uani 1 1 d . . . F31 F 0.53595(17) 0.70538(17) 0.28096(7) 0.0578(8) Uani 1 1 d . . . F32 F 0.36706(18) 0.59533(13) 0.09194(8) 0.0516(7) Uani 1 1 d . . . F33 F 0.27316(15) 0.63270(13) 0.12839(6) 0.0389(5) Uani 1 1 d . . . F34 F 0.2046(3) 0.57638(13) 0.06340(8) 0.0694(10) Uani 1 1 d . . . F35 F 0.27918(18) 0.65030(16) 0.03074(7) 0.0547(7) Uani 1 1 d . . . F36 F 0.11677(17) 0.67095(15) 0.08932(8) 0.0538(7) Uani 1 1 d . . . F37 F 0.20136(16) 0.75152(12) 0.06547(7) 0.0407(5) Uani 1 1 d . . . F38 F 0.1188(2) 0.67982(19) 0.02871(8) 0.0742(11) Uani 1 1 d . . . F39 F 0.55598(15) 0.75283(12) 0.12301(7) 0.0393(5) Uani 1 1 d . . . F40 F 0.65558(15) 0.86164(13) 0.11399(7) 0.0428(6) Uani 1 1 d . . . F41 F 0.60812(14) 0.95409(11) 0.05935(7) 0.0391(5) Uani 1 1 d . . . F42 F 0.46012(16) 0.93668(13) 0.01260(7) 0.0459(6) Uani 1 1 d . . . F43 F 0.36043(15) 0.82708(13) 0.02088(7) 0.0407(5) Uani 1 1 d . . . F44 F 0.17730(14) 0.75912(12) 0.14137(6) 0.0378(5) Uani 1 1 d . . . F45 F 0.07086(16) 0.86504(14) 0.12915(7) 0.0451(6) Uani 1 1 d . . . F46 F 0.09399(15) 0.97750(12) 0.17281(7) 0.0411(5) Uani 1 1 d . . . F47 F 0.22862(16) 0.98357(12) 0.22835(7) 0.0437(6) Uani 1 1 d . . . F48 F 0.33961(15) 0.87968(12) 0.23915(7) 0.0391(5) Uani 1 1 d . . . F49 F 1.13829(17) 0.66944(14) 0.86782(8) 0.0525(7) Uani 1 1 d . . . F50 F 1.04048(19) 0.65842(14) 0.90688(9) 0.0579(7) Uani 1 1 d . . . F51 F 1.13142(18) 0.81335(12) 0.88647(8) 0.0511(7) Uani 1 1 d . . . F52 F 1.0712(2) 0.77700(18) 0.93556(8) 0.0665(9) Uani 1 1 d . . . N6 N 0.36032(19) 0.75295(15) 0.13475(8) 0.0268(6) Uani 1 1 d . . . N7 N 0.4026(2) 0.72905(16) 0.07389(9) 0.0307(7) Uani 1 1 d . . . N8 N 0.31974(19) 0.76092(16) 0.19762(8) 0.0285(6) Uani 1 1 d . . . N9 N 0.2344(2) 0.93159(16) 0.06102(9) 0.0310(7) Uani 1 1 d . . . N10 N 0.5249(2) 0.91582(17) 0.19272(9) 0.0334(7) Uani 1 1 d . . . C31 C 0.3558(2) 0.73114(18) 0.17086(10) 0.0261(7) Uani 1 1 d . . . C32 C 0.4098(2) 0.67067(19) 0.18641(10) 0.0297(7) Uani 1 1 d . . . C33 C 0.4854(2) 0.6874(2) 0.21728(11) 0.0336(8) Uani 1 1 d . . . C34 C 0.4668(3) 0.7142(3) 0.25612(12) 0.0446(10) Uani 1 1 d . . . C35 C 0.3661(2) 0.71448(19) 0.10398(10) 0.0292(7) Uani 1 1 d . . . C36 C 0.3141(3) 0.6469(2) 0.09762(11) 0.0373(9) Uani 1 1 d . . . C37 C 0.2453(3) 0.6416(3) 0.06326(14) 0.0543(12) Uani 1 1 d . . . C38 C 0.1703(4) 0.6876(3) 0.06135(14) 0.0567(13) Uani 1 1 d . . . C39 C 0.4536(2) 0.78772(19) 0.07292(10) 0.0288(7) Uani 1 1 d . . . C40 C 0.5291(2) 0.79841(19) 0.09601(10) 0.0302(8) Uani 1 1 d . . . C41 C 0.5813(2) 0.8534(2) 0.09142(11) 0.0325(8) Uani 1 1 d . . . C42 C 0.5579(2) 0.90001(19) 0.06340(11) 0.0313(8) Uani 1 1 d . . . C43 C 0.4838(3) 0.8909(2) 0.03965(11) 0.0341(8) Uani 1 1 d . . . C44 C 0.4327(2) 0.8353(2) 0.04437(10) 0.0313(8) Uani 1 1 d . . . C45 C 0.2652(2) 0.81651(18) 0.18934(10) 0.0271(7) Uani 1 1 d . . . C46 C 0.1940(2) 0.81559(19) 0.16173(10) 0.0288(7) Uani 1 1 d . . . C47 C 0.1377(2) 0.8689(2) 0.15623(11) 0.0330(8) Uani 1 1 d . . . C48 C 0.1491(2) 0.92573(19) 0.17818(11) 0.0310(8) Uani 1 1 d . . . C49 C 0.2172(3) 0.92861(19) 0.20640(11) 0.0326(8) Uani 1 1 d . . . C50 C 0.2734(2) 0.87466(19) 0.21167(10) 0.0294(7) Uani 1 1 d . . . C51 C 0.2781(3) 0.9130(2) 0.08663(11) 0.0329(8) Uani 1 1 d . . . C52 C 0.1817(2) 0.95328(19) 0.02657(11) 0.0308(8) Uani 1 1 d . . . C53 C 0.1224(3) 1.0095(2) 0.03817(14) 0.0454(10) Uani 1 1 d . . . H53A H 0.0834 0.9912 0.0555 0.068 Uiso 1 1 calc R . . H53B H 0.0887 1.0277 0.0155 0.068 Uiso 1 1 calc R . . H53C H 0.1572 1.0458 0.0509 0.068 Uiso 1 1 calc R . . C54 C 0.2436(3) 0.9795(2) -0.00025(11) 0.0387(9) Uani 1 1 d . . . H54A H 0.2800 1.0149 0.0124 0.058 Uiso 1 1 calc R . . H54B H 0.2109 0.9982 -0.0230 0.058 Uiso 1 1 calc R . . H54C H 0.2799 0.9423 -0.0075 0.058 Uiso 1 1 calc R . . C55 C 0.1315(3) 0.8920(2) 0.01113(15) 0.0522(12) Uani 1 1 d . . . H55A H 0.1716 0.8554 0.0068 0.078 Uiso 1 1 calc R . . H55B H 0.0977 0.9039 -0.0128 0.078 Uiso 1 1 calc R . . H55C H 0.0927 0.8772 0.0294 0.078 Uiso 1 1 calc R . . C56 C 0.4679(3) 0.9011(2) 0.17067(11) 0.0347(8) Uani 1 1 d . . . C57 C 0.5961(3) 0.9378(2) 0.21984(11) 0.0379(9) Uani 1 1 d . . . C58 C 0.5668(4) 1.0009(3) 0.23871(17) 0.0628(15) Uani 1 1 d . . . H58A H 0.5515 1.0357 0.2195 0.094 Uiso 1 1 calc R . . H58B H 0.6134 1.0177 0.2570 0.094 Uiso 1 1 calc R . . H58C H 0.5164 0.9904 0.2519 0.094 Uiso 1 1 calc R . . C59 C 0.6701(3) 0.9528(4) 0.19716(17) 0.078(2) Uani 1 1 d . . . H59A H 0.6875 0.9112 0.1851 0.116 Uiso 1 1 calc R . . H59B H 0.7187 0.9705 0.2140 0.116 Uiso 1 1 calc R . . H59C H 0.6521 0.9865 0.1777 0.116 Uiso 1 1 calc R . . C60 C 0.6186(5) 0.8812(3) 0.24716(18) 0.088(2) Uani 1 1 d . . . H60A H 0.5688 0.8706 0.2607 0.132 Uiso 1 1 calc R . . H60B H 0.6670 0.8949 0.2654 0.132 Uiso 1 1 calc R . . H60C H 0.6347 0.8412 0.2333 0.132 Uiso 1 1 calc R . . Ag3 Ag 0.987318(18) 0.840507(18) 0.787141(8) 0.03544(7) Uani 1 1 d . . . F53 F 1.2358(2) 0.78827(18) 0.95337(9) 0.0700(9) Uani 1 1 d . . . F54 F 1.26730(19) 0.73536(16) 0.90472(9) 0.0618(8) Uani 1 1 d . . . F55 F 1.2055(2) 0.68219(17) 0.94672(10) 0.0680(9) Uani 1 1 d . . . F56 F 1.1156(2) 0.57332(17) 0.81397(14) 0.0920(13) Uani 1 1 d U . . F57 F 0.9927(2) 0.60031(15) 0.83521(10) 0.0650(8) Uani 1 1 d . . . F58 F 1.0428(2) 0.55374(19) 0.74498(11) 0.0875(13) Uani 1 1 d U . . F59 F 0.9806(2) 0.48659(15) 0.79256(9) 0.0609(8) Uani 1 1 d . . . F60 F 0.92116(19) 0.63591(14) 0.74631(8) 0.0527(7) Uani 1 1 d . . . F61 F 0.85557(19) 0.5649(2) 0.78762(10) 0.0872(13) Uani 1 1 d . . . F62 F 0.8887(2) 0.5150(2) 0.73629(10) 0.0923(12) Uani 1 1 d U . . F63 F 1.2134(2) 0.77322(19) 0.81277(10) 0.0719(9) Uani 1 1 d . . . F64 F 1.2654(2) 0.8926(2) 0.78766(13) 0.0919(12) Uani 1 1 d . . . F65 F 1.2092(2) 0.9359(2) 0.71695(13) 0.0974(14) Uani 1 1 d . . . F66 F 1.0922(3) 0.8631(3) 0.67163(11) 0.1003(14) Uani 1 1 d . . . F67 F 1.0371(2) 0.7430(2) 0.69776(11) 0.0893(12) Uani 1 1 d . . . F68 F 0.84105(17) 0.70044(12) 0.80654(7) 0.0453(6) Uani 1 1 d . . . F69 F 0.71111(17) 0.76835(14) 0.76937(8) 0.0513(7) Uani 1 1 d . . . F70 F 0.67011(16) 0.89493(13) 0.79183(8) 0.0457(6) Uani 1 1 d . . . F71 F 0.76295(15) 0.95347(11) 0.85220(7) 0.0388(5) Uani 1 1 d . . . F72 F 0.90013(16) 0.88817(13) 0.88779(7) 0.0422(6) Uani 1 1 d . . . N11 N 1.0221(2) 0.73325(19) 0.81626(9) 0.0376(8) Uani 1 1 d . . . N12 N 1.0994(3) 0.6889(3) 0.76777(14) 0.0664(13) Uani 1 1 d . . . N13 N 0.9460(2) 0.76037(17) 0.86949(10) 0.0372(7) Uani 1 1 d . . . N14 N 0.8563(2) 0.83216(18) 0.70986(9) 0.0373(8) Uani 1 1 d . . . N15 N 1.0906(2) 0.94839(17) 0.84442(9) 0.0309(7) Uani 1 1 d . . . C61 C 1.0065(3) 0.7304(2) 0.85324(12) 0.0372(9) Uani 1 1 d . . . C62 C 1.0753(3) 0.7010(2) 0.88346(13) 0.0429(10) Uani 1 1 d . . . C63 C 1.1203(3) 0.7590(2) 0.90886(13) 0.0458(10) Uani 1 1 d . . . C64 C 1.2081(3) 0.7413(2) 0.92929(14) 0.0483(11) Uani 1 1 d . . . C65 C 1.0585(3) 0.6825(3) 0.79778(14) 0.0516(12) Uani 1 1 d . . . C66 C 1.0442(3) 0.6075(3) 0.80595(16) 0.0577(14) Uani 1 1 d . . . C67 C 0.9961(5) 0.5643(5) 0.7743(2) 0.099(2) Uani 1 1 d U . . C68 C 0.9154(7) 0.5731(5) 0.7626(3) 0.116(3) Uani 1 1 d U . . C69 C 1.1804(4) 0.7943(3) 0.77755(17) 0.0649(15) Uani 1 1 d . . . C70 C 1.2095(4) 0.8550(3) 0.7643(2) 0.0706(17) Uani 1 1 d . . . C71 C 1.1802(4) 0.8771(4) 0.7285(2) 0.078(2) Uani 1 1 d . . . C72 C 1.1221(4) 0.8405(4) 0.7056(2) 0.078(2) Uani 1 1 d . . . C73 C 1.0946(4) 0.7781(4) 0.72036(19) 0.0744(19) Uani 1 1 d . . . C74 C 1.1240(3) 0.7543(3) 0.75644(17) 0.0607(14) Uani 1 1 d . . . C75 C 0.8783(2) 0.79305(19) 0.84762(11) 0.0324(8) Uani 1 1 d . . . C76 C 0.8264(3) 0.76432(19) 0.81761(12) 0.0357(9) Uani 1 1 d . . . C77 C 0.7579(3) 0.7977(2) 0.79922(12) 0.0363(9) Uani 1 1 d . . . C78 C 0.7368(3) 0.8620(2) 0.81008(12) 0.0338(8) Uani 1 1 d . . . C79 C 0.7843(2) 0.89179(18) 0.84067(11) 0.0296(8) Uani 1 1 d . . . C80 C 0.8542(2) 0.8576(2) 0.85896(11) 0.0324(8) Uani 1 1 d . . . C81 C 0.9014(3) 0.8355(2) 0.73736(11) 0.0377(9) Uani 1 1 d . . . C82 C 0.8001(3) 0.8265(3) 0.67411(12) 0.0479(11) Uani 1 1 d . . . C83 C 0.7251(4) 0.8754(4) 0.67690(17) 0.083(2) Uani 1 1 d . . . H83A H 0.6976 0.8654 0.6998 0.125 Uiso 1 1 calc R . . H83B H 0.6829 0.8701 0.6546 0.125 Uiso 1 1 calc R . . H83C H 0.7467 0.9219 0.6781 0.125 Uiso 1 1 calc R . . C84 C 0.8535(4) 0.8449(3) 0.64260(13) 0.0591(14) Uani 1 1 d . . . H84A H 0.8752 0.8912 0.6464 0.089 Uiso 1 1 calc R . . H84B H 0.8179 0.8419 0.6182 0.089 Uiso 1 1 calc R . . H84C H 0.9022 0.8136 0.6428 0.089 Uiso 1 1 calc R . . C85 C 0.7680(4) 0.7549(3) 0.67076(16) 0.0735(18) Uani 1 1 d . . . H85A H 0.8169 0.7242 0.6698 0.110 Uiso 1 1 calc R . . H85B H 0.7285 0.7501 0.6475 0.110 Uiso 1 1 calc R . . H85C H 0.7377 0.7439 0.6927 0.110 Uiso 1 1 calc R . . C86 C 1.0556(2) 0.9115(2) 0.82336(11) 0.0342(8) Uani 1 1 d . . . C87 C 1.1306(2) 0.9938(2) 0.87382(11) 0.0330(8) Uani 1 1 d . . . C88 C 1.1328(3) 1.0647(2) 0.85671(14) 0.0463(10) Uani 1 1 d . . . H88A H 1.1666 1.0638 0.8350 0.069 Uiso 1 1 calc R . . H88B H 1.1593 1.0962 0.8758 0.069 Uiso 1 1 calc R . . H88C H 1.0740 1.0795 0.8483 0.069 Uiso 1 1 calc R . . C89 C 1.0731(3) 0.9920(2) 0.90574(11) 0.0395(9) Uani 1 1 d . . . H89A H 1.0152 1.0073 0.8962 0.059 Uiso 1 1 calc R . . H89B H 1.0970 1.0218 0.9263 0.059 Uiso 1 1 calc R . . H89C H 1.0702 0.9456 0.9153 0.059 Uiso 1 1 calc R . . C90 C 1.2210(3) 0.9671(2) 0.88634(13) 0.0412(9) Uani 1 1 d . . . H90A H 1.2168 0.9230 0.8986 0.062 Uiso 1 1 calc R . . H90B H 1.2512 0.9989 0.9043 0.062 Uiso 1 1 calc R . . H90C H 1.2529 0.9622 0.8642 0.062 Uiso 1 1 calc R . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Ag1 0.02523(13) 0.02630(13) 0.02559(13) 0.00086(10) 0.00524(10) -0.00196(10) F1 0.0383(12) 0.0344(12) 0.0356(12) 0.0054(9) 0.0099(10) 0.0040(9) F2 0.0421(13) 0.0312(12) 0.0451(13) 0.0053(10) 0.0063(11) -0.0029(10) F3 0.0307(11) 0.0383(12) 0.0416(13) 0.0016(10) 0.0010(10) -0.0010(9) F4 0.0442(14) 0.0636(16) 0.0319(12) 0.0111(12) 0.0074(10) 0.0066(12) F5 0.0495(16) 0.076(2) 0.0513(16) 0.0143(15) -0.0018(13) 0.0271(15) F6 0.0409(15) 0.078(2) 0.0516(16) -0.0022(14) 0.0156(12) 0.0173(14) F7 0.0629(18) 0.0357(14) 0.0709(19) 0.0115(13) 0.0125(15) 0.0151(12) F8 0.0381(13) 0.0293(11) 0.0447(13) -0.0060(10) 0.0062(10) -0.0009(9) F9 0.0330(12) 0.0371(12) 0.0376(12) 0.0010(10) 0.0069(9) -0.0085(9) F10 0.0465(15) 0.0624(17) 0.0335(13) 0.0054(12) -0.0001(11) 0.0013(12) F11 0.0356(12) 0.0237(11) 0.0527(14) 0.0006(10) -0.0082(10) -0.0004(9) F12 0.0305(13) 0.0679(18) 0.0604(17) -0.0129(14) 0.0105(12) -0.0028(12) F13 0.0421(14) 0.0347(13) 0.0740(19) -0.0172(12) 0.0012(13) -0.0107(11) F14 0.0384(14) 0.0568(17) 0.0734(19) -0.0058(15) -0.0200(13) 0.0006(12) F15 0.0362(12) 0.0442(13) 0.0401(13) 0.0140(10) 0.0084(10) 0.0064(10) F16 0.0363(14) 0.0759(19) 0.0409(14) -0.0041(13) -0.0003(11) -0.0032(13) F17 0.0466(15) 0.0487(15) 0.0738(19) -0.0146(14) 0.0173(14) -0.0213(12) F18 0.0607(17) 0.0339(13) 0.0656(17) 0.0205(12) 0.0194(14) -0.0012(12) F19 0.0391(13) 0.0463(14) 0.0438(14) 0.0092(11) 0.0006(11) 0.0056(11) F20 0.0395(13) 0.0473(14) 0.0371(13) 0.0017(11) 0.0025(10) 0.0027(11) F21 0.0629(17) 0.0447(14) 0.0342(13) -0.0085(11) 0.0089(12) -0.0023(12) F22 0.0589(16) 0.0330(13) 0.0570(16) 0.0051(11) 0.0229(13) 0.0121(11) F23 0.0388(14) 0.0555(16) 0.0513(15) 0.0096(12) 0.0022(11) 0.0085(12) F24 0.0352(13) 0.0521(15) 0.0425(13) -0.0070(11) 0.0027(10) -0.0031(11) F25 0.0341(12) 0.0344(12) 0.0474(14) 0.0119(10) 0.0075(10) -0.0004(9) F26 0.0350(12) 0.0339(11) 0.0365(12) -0.0007(9) 0.0054(9) 0.0070(9) N1 0.0234(14) 0.0214(13) 0.0264(14) 0.0024(11) 0.0080(11) -0.0005(11) N2 0.0283(16) 0.0242(15) 0.0402(17) -0.0030(13) 0.0090(13) -0.0011(12) N3 0.0296(16) 0.0300(16) 0.0394(18) 0.0052(13) 0.0119(13) 0.0012(13) N4 0.0252(15) 0.0267(15) 0.0318(16) -0.0002(12) 0.0056(12) -0.0004(12) N5 0.0320(17) 0.0441(19) 0.0261(15) 0.0032(14) 0.0047(13) -0.0059(14) C1 0.0260(17) 0.0305(18) 0.0321(18) 0.0000(15) 0.0062(14) -0.0035(14) C2 0.037(2) 0.0326(19) 0.0289(18) 0.0066(15) 0.0129(15) 0.0066(16) C3 0.037(2) 0.039(2) 0.035(2) 0.0056(17) 0.0064(17) 0.0016(17) C4 0.046(3) 0.046(3) 0.048(3) 0.008(2) -0.002(2) 0.011(2) C5 0.0263(17) 0.0236(17) 0.0320(18) 0.0021(14) 0.0054(14) 0.0023(13) C6 0.0262(18) 0.040(2) 0.0285(18) -0.0001(15) 0.0067(14) -0.0042(15) C7 0.035(2) 0.0308(19) 0.042(2) -0.0010(17) 0.0019(17) -0.0022(16) C8 0.035(2) 0.035(2) 0.058(3) -0.006(2) -0.006(2) -0.0049(17) C9 0.0293(18) 0.0260(17) 0.0359(19) -0.0048(15) 0.0165(15) -0.0039(14) C10 0.0266(18) 0.037(2) 0.036(2) 0.0003(16) 0.0086(15) 0.0030(15) C11 0.042(2) 0.0259(18) 0.040(2) 0.0038(16) 0.0190(17) -0.0021(15) C12 0.038(2) 0.034(2) 0.042(2) -0.0071(17) 0.0151(17) -0.0093(16) C13 0.0279(19) 0.048(2) 0.033(2) -0.0045(17) 0.0087(15) -0.0011(16) C14 0.035(2) 0.035(2) 0.0284(18) 0.0044(15) 0.0150(15) 0.0064(15) C15 0.0320(19) 0.0283(18) 0.036(2) 0.0033(15) 0.0176(16) -0.0003(14) C16 0.0315(19) 0.037(2) 0.0304(19) 0.0060(16) 0.0107(15) -0.0008(15) C17 0.042(2) 0.034(2) 0.0298(19) -0.0004(16) 0.0156(16) -0.0020(16) C18 0.043(2) 0.0302(19) 0.039(2) 0.0014(16) 0.0196(18) 0.0048(16) C19 0.032(2) 0.040(2) 0.042(2) 0.0073(18) 0.0115(17) -0.0001(16) C20 0.0313(19) 0.040(2) 0.0306(19) -0.0013(16) 0.0106(15) -0.0048(16) C21 0.0278(18) 0.0249(17) 0.0347(19) -0.0011(14) 0.0097(15) -0.0029(14) C22 0.0322(19) 0.0308(19) 0.0299(18) 0.0025(15) 0.0034(15) 0.0038(15) C23 0.054(3) 0.049(3) 0.035(2) 0.0101(19) 0.0081(19) 0.006(2) C24 0.040(2) 0.034(2) 0.044(2) -0.0050(18) 0.0026(18) 0.0072(17) C25 0.034(2) 0.042(2) 0.042(2) -0.0036(18) -0.0071(17) 0.0033(17) C26 0.036(2) 0.0303(19) 0.0302(19) 0.0032(15) 0.0082(16) -0.0060(15) C27 0.031(2) 0.074(3) 0.028(2) -0.003(2) -0.0003(16) -0.009(2) C28 0.035(2) 0.068(3) 0.049(3) 0.000(2) 0.003(2) -0.014(2) C29 0.056(3) 0.148(7) 0.055(3) -0.055(4) 0.005(3) -0.001(4) C30 0.049(3) 0.107(5) 0.054(3) 0.041(3) -0.009(2) -0.020(3) Ag2 0.02939(14) 0.03406(15) 0.02680(13) 0.00753(11) 0.00679(11) 0.00535(11) F27 0.0369(13) 0.0512(15) 0.0393(13) 0.0066(11) 0.0034(10) -0.0086(11) F28 0.0400(14) 0.0471(15) 0.0498(15) 0.0059(11) -0.0016(11) 0.0164(11) F29 0.0571(17) 0.0611(18) 0.0445(15) -0.0105(13) -0.0068(12) 0.0160(14) F30 0.0497(16) 0.097(2) 0.0394(15) 0.0122(15) 0.0144(12) 0.0041(16) F31 0.0415(15) 0.091(2) 0.0376(14) 0.0006(14) -0.0090(11) 0.0218(14) F32 0.0565(16) 0.0451(14) 0.0575(16) -0.0196(13) 0.0256(13) -0.0161(12) F33 0.0339(12) 0.0532(14) 0.0308(11) -0.0030(10) 0.0089(9) -0.0103(10) F34 0.137(3) 0.0293(13) 0.0393(15) 0.0008(11) -0.0011(17) -0.0088(16) F35 0.0578(17) 0.079(2) 0.0288(12) -0.0057(12) 0.0113(11) -0.0346(15) F36 0.0346(13) 0.0747(19) 0.0515(16) -0.0211(14) 0.0013(12) 0.0035(13) F37 0.0511(14) 0.0311(12) 0.0398(13) -0.0010(10) 0.0039(11) -0.0050(10) F38 0.071(2) 0.100(3) 0.0448(16) -0.0276(16) -0.0234(15) 0.0440(19) F39 0.0352(12) 0.0439(13) 0.0385(13) 0.0123(10) 0.0032(10) 0.0036(10) F40 0.0321(12) 0.0507(14) 0.0440(14) 0.0010(11) -0.0043(10) -0.0012(10) F41 0.0331(12) 0.0327(12) 0.0527(14) 0.0010(10) 0.0102(10) -0.0032(9) F42 0.0474(14) 0.0455(14) 0.0442(14) 0.0187(11) 0.0024(11) 0.0026(11) F43 0.0333(12) 0.0521(15) 0.0349(12) 0.0048(11) -0.0042(10) -0.0004(10) F44 0.0300(11) 0.0466(13) 0.0363(12) -0.0116(10) 0.0018(9) 0.0019(10) F45 0.0328(13) 0.0571(16) 0.0433(14) -0.0018(12) -0.0062(10) 0.0102(11) F46 0.0333(12) 0.0361(12) 0.0547(15) 0.0088(11) 0.0084(11) 0.0098(10) F47 0.0456(14) 0.0324(12) 0.0542(15) -0.0093(11) 0.0105(11) -0.0010(10) F48 0.0388(13) 0.0417(13) 0.0348(12) -0.0036(10) -0.0047(10) 0.0022(10) F49 0.0462(15) 0.0439(15) 0.0663(18) -0.0107(13) 0.0014(13) 0.0104(12) F50 0.0532(17) 0.0505(16) 0.0699(19) 0.0190(14) 0.0067(14) 0.0020(13) F51 0.0610(17) 0.0296(12) 0.0580(16) 0.0048(11) -0.0150(13) -0.0016(11) F52 0.0563(18) 0.088(2) 0.0539(17) -0.0218(16) -0.0007(14) 0.0133(16) N6 0.0245(14) 0.0324(16) 0.0242(14) 0.0058(12) 0.0064(11) 0.0045(12) N7 0.0287(16) 0.0359(17) 0.0282(15) -0.0022(13) 0.0061(12) -0.0013(13) N8 0.0283(15) 0.0318(16) 0.0259(15) 0.0061(12) 0.0051(12) 0.0032(12) N9 0.0303(16) 0.0320(16) 0.0309(16) 0.0066(13) 0.0048(13) 0.0009(13) N10 0.0349(17) 0.0353(17) 0.0312(16) 0.0009(13) 0.0099(14) 0.0003(14) C31 0.0226(16) 0.0314(18) 0.0247(16) 0.0041(14) 0.0039(13) -0.0012(13) C32 0.0290(18) 0.0312(19) 0.0295(18) 0.0076(14) 0.0060(14) 0.0034(14) C33 0.0290(19) 0.037(2) 0.035(2) 0.0110(16) 0.0055(15) 0.0071(15) C34 0.033(2) 0.064(3) 0.037(2) 0.006(2) 0.0023(17) 0.011(2) C35 0.0232(17) 0.0348(19) 0.0299(18) 0.0016(15) 0.0037(14) 0.0048(14) C36 0.031(2) 0.055(3) 0.0283(19) -0.0047(18) 0.0114(15) -0.0097(18) C37 0.045(3) 0.077(4) 0.041(2) -0.003(2) 0.009(2) -0.014(2) C38 0.054(3) 0.072(4) 0.045(3) -0.010(2) 0.008(2) 0.006(3) C39 0.0292(18) 0.0333(19) 0.0259(17) -0.0037(14) 0.0114(14) 0.0001(14) C40 0.0331(19) 0.0352(19) 0.0234(17) 0.0036(14) 0.0078(14) 0.0064(15) C41 0.0285(19) 0.038(2) 0.0315(19) -0.0045(16) 0.0045(15) 0.0041(15) C42 0.0286(18) 0.0297(18) 0.037(2) 0.0015(15) 0.0115(15) 0.0027(14) C43 0.035(2) 0.034(2) 0.034(2) 0.0071(16) 0.0072(16) 0.0070(16) C44 0.0244(18) 0.042(2) 0.0279(18) -0.0020(15) 0.0044(14) 0.0025(15) C45 0.0261(17) 0.0308(18) 0.0256(17) 0.0054(14) 0.0076(13) 0.0011(14) C46 0.0291(18) 0.0323(19) 0.0262(17) -0.0004(14) 0.0086(14) 0.0005(14) C47 0.0259(18) 0.042(2) 0.0316(19) 0.0065(16) 0.0062(15) 0.0045(15) C48 0.0246(17) 0.0336(19) 0.0365(19) 0.0073(15) 0.0116(15) 0.0044(14) C49 0.034(2) 0.0304(19) 0.0346(19) 0.0004(15) 0.0112(16) -0.0039(15) C50 0.0275(18) 0.0327(19) 0.0282(18) 0.0038(14) 0.0040(14) -0.0023(14) C51 0.033(2) 0.0324(19) 0.034(2) 0.0049(16) 0.0107(16) 0.0033(15) C52 0.0282(18) 0.0321(19) 0.0309(18) 0.0038(15) -0.0013(14) -0.0013(14) C53 0.038(2) 0.048(3) 0.050(3) 0.008(2) 0.0064(19) 0.0093(19) C54 0.035(2) 0.050(2) 0.0308(19) 0.0136(18) 0.0027(16) -0.0010(18) C55 0.052(3) 0.045(3) 0.056(3) 0.004(2) -0.009(2) -0.015(2) C56 0.037(2) 0.035(2) 0.033(2) 0.0048(16) 0.0080(17) 0.0030(16) C57 0.040(2) 0.041(2) 0.032(2) -0.0050(17) 0.0041(17) -0.0028(17) C58 0.065(3) 0.050(3) 0.075(4) -0.026(3) 0.019(3) -0.014(3) C59 0.039(3) 0.125(6) 0.069(4) -0.030(4) 0.012(3) -0.019(3) C60 0.134(6) 0.050(3) 0.065(4) 0.004(3) -0.055(4) -0.015(4) Ag3 0.02663(14) 0.05698(19) 0.02334(13) -0.00547(12) 0.00566(10) -0.00336(12) F53 0.0604(19) 0.078(2) 0.066(2) -0.0206(17) -0.0209(15) 0.0063(16) F54 0.0441(16) 0.0672(19) 0.074(2) -0.0030(16) 0.0050(14) -0.0008(14) F55 0.0536(18) 0.069(2) 0.078(2) 0.0346(17) -0.0086(15) 0.0050(15) F56 0.0517(19) 0.0524(18) 0.176(4) -0.041(2) 0.031(2) -0.0051(15) F57 0.0576(18) 0.0542(17) 0.084(2) -0.0366(16) 0.0125(16) -0.0006(14) F58 0.076(2) 0.096(2) 0.103(3) -0.063(2) 0.065(2) -0.0364(19) F59 0.079(2) 0.0427(15) 0.0630(19) -0.0020(13) 0.0160(16) 0.0094(14) F60 0.0563(17) 0.0451(15) 0.0573(17) 0.0000(13) 0.0096(13) -0.0019(12) F61 0.0422(17) 0.149(4) 0.074(2) -0.064(2) 0.0228(15) -0.0245(19) F62 0.0614(19) 0.145(3) 0.072(2) -0.060(2) 0.0123(16) -0.021(2) F63 0.0564(19) 0.085(2) 0.076(2) -0.0065(19) 0.0172(17) 0.0039(17) F64 0.060(2) 0.097(3) 0.122(3) -0.003(3) 0.026(2) -0.006(2) F65 0.071(2) 0.111(3) 0.121(3) 0.036(3) 0.060(2) 0.012(2) F66 0.097(3) 0.144(4) 0.066(2) 0.006(2) 0.037(2) 0.048(3) F67 0.064(2) 0.131(3) 0.076(2) -0.033(2) 0.0209(19) 0.022(2) F68 0.0495(15) 0.0325(12) 0.0571(16) -0.0121(11) 0.0197(12) -0.0046(11) F69 0.0481(15) 0.0537(16) 0.0522(16) -0.0144(13) 0.0053(12) -0.0118(12) F70 0.0325(13) 0.0492(15) 0.0544(15) 0.0087(12) -0.0002(11) -0.0029(11) F71 0.0435(13) 0.0258(11) 0.0496(14) -0.0012(10) 0.0164(11) 0.0001(9) F72 0.0427(14) 0.0440(14) 0.0397(13) -0.0043(11) 0.0035(11) -0.0052(11) N11 0.0326(17) 0.048(2) 0.0330(17) -0.0116(15) 0.0086(14) 0.0065(15) N12 0.045(2) 0.081(3) 0.077(3) -0.035(3) 0.025(2) 0.001(2) N13 0.0384(18) 0.0349(18) 0.0400(18) 0.0079(14) 0.0127(15) 0.0015(14) N14 0.0342(18) 0.050(2) 0.0280(16) 0.0003(14) 0.0035(14) -0.0055(15) N15 0.0278(16) 0.0380(17) 0.0277(15) 0.0026(13) 0.0061(13) 0.0017(13) C61 0.036(2) 0.034(2) 0.041(2) -0.0030(17) 0.0078(17) 0.0002(16) C62 0.036(2) 0.047(2) 0.047(2) 0.010(2) 0.0085(18) 0.0068(18) C63 0.049(3) 0.040(2) 0.046(2) -0.0024(19) -0.003(2) 0.0083(19) C64 0.051(3) 0.048(3) 0.044(2) 0.004(2) -0.002(2) 0.007(2) C65 0.035(2) 0.069(3) 0.052(3) -0.027(2) 0.007(2) 0.000(2) C66 0.041(3) 0.060(3) 0.075(4) -0.039(3) 0.021(2) -0.010(2) C67 0.079(4) 0.128(4) 0.094(4) -0.057(3) 0.035(3) -0.027(3) C68 0.115(3) 0.117(3) 0.115(3) -0.0015(10) 0.0126(11) -0.0002(10) C69 0.053(3) 0.087(4) 0.058(3) -0.006(3) 0.024(3) 0.014(3) C70 0.054(3) 0.074(4) 0.090(5) 0.006(4) 0.040(3) 0.009(3) C71 0.056(4) 0.104(5) 0.084(5) 0.020(4) 0.050(4) 0.014(3) C72 0.059(4) 0.109(6) 0.072(4) 0.002(4) 0.040(3) 0.026(4) C73 0.042(3) 0.113(5) 0.073(4) -0.033(4) 0.024(3) 0.012(3) C74 0.046(3) 0.076(4) 0.065(3) -0.010(3) 0.030(3) 0.013(3) C75 0.0295(19) 0.0317(19) 0.038(2) 0.0072(16) 0.0144(16) 0.0015(15) C76 0.041(2) 0.0287(19) 0.041(2) -0.0025(16) 0.0216(18) -0.0040(16) C77 0.038(2) 0.035(2) 0.037(2) -0.0049(16) 0.0138(17) -0.0117(17) C78 0.0303(19) 0.0327(19) 0.040(2) 0.0051(16) 0.0099(16) -0.0039(15) C79 0.0283(18) 0.0236(17) 0.039(2) 0.0010(15) 0.0148(15) -0.0012(13) C80 0.0316(19) 0.039(2) 0.0279(18) 0.0015(15) 0.0092(15) -0.0064(16) C81 0.033(2) 0.050(2) 0.031(2) 0.0010(17) 0.0075(16) -0.0017(17) C82 0.043(2) 0.069(3) 0.029(2) -0.003(2) -0.0062(18) -0.008(2) C83 0.062(4) 0.130(6) 0.054(3) -0.002(4) -0.017(3) 0.033(4) C84 0.068(3) 0.079(4) 0.029(2) 0.004(2) 0.002(2) -0.015(3) C85 0.089(4) 0.082(4) 0.046(3) -0.005(3) -0.009(3) -0.039(4) C86 0.0305(19) 0.045(2) 0.0283(18) 0.0036(17) 0.0080(15) 0.0037(17) C87 0.0296(19) 0.035(2) 0.035(2) -0.0036(16) 0.0028(15) -0.0029(15) C88 0.040(2) 0.039(2) 0.060(3) 0.005(2) 0.009(2) -0.0037(18) C89 0.039(2) 0.048(2) 0.032(2) -0.0056(18) 0.0040(17) 0.0020(18) C90 0.030(2) 0.047(2) 0.046(2) 0.0015(19) -0.0010(17) -0.0028(17) _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 C26 2.109(4) . ? Ag1 C21 2.113(4) . ? Ag1 N1 2.415(3) . ? F1 C2 1.355(4) . ? F2 C2 1.333(5) . ? F3 C3 1.350(5) . ? F4 C3 1.336(5) . ? F5 C4 1.321(5) . ? F6 C4 1.343(6) . ? F7 C4 1.340(6) . ? F8 C6 1.329(5) . ? F9 C6 1.354(4) . ? F10 C7 1.360(5) . ? F11 C7 1.348(5) . ? F12 C8 1.323(6) . ? F13 C8 1.328(5) . ? F14 C8 1.341(5) . ? F15 C14 1.342(4) . ? F16 C13 1.347(5) . ? F17 C12 1.352(5) . ? F18 C11 1.343(5) . ? F19 C10 1.331(5) . ? F20 C16 1.335(5) . ? F21 C17 1.343(5) . ? F22 C18 1.337(5) . ? F23 C19 1.346(5) . ? F24 C20 1.339(5) . ? F25 C32 1.351(4) . ? F26 C32 1.355(4) . ? N1 C5 1.345(5) . ? N1 C1 1.350(5) . ? N2 C5 1.298(5) . ? N2 C9 1.406(5) . ? N3 C1 1.305(5) . ? N3 C15 1.404(5) . ? N4 C21 1.142(5) . ? N4 C22 1.458(5) . ? N5 C26 1.135(5) . ? N5 C27 1.474(5) . ? C1 C2 1.543(5) . ? C2 C3 1.569(6) . ? C3 C4 1.543(6) . ? C5 C6 1.551(5) . ? C6 C7 1.567(6) . ? C7 C8 1.540(6) . ? C9 C14 1.384(6) . ? C9 C10 1.410(6) . ? C10 C11 1.384(6) . ? C11 C12 1.374(6) . ? C12 C13 1.361(6) . ? C13 C14 1.378(6) . ? C15 C20 1.386(6) . ? C15 C16 1.396(6) . ? C16 C17 1.386(6) . ? C17 C18 1.382(6) . ? C18 C19 1.375(6) . ? C19 C20 1.384(6) . ? C22 C24 1.531(5) . ? C22 C23 1.533(6) . ? C22 C25 1.536(6) . ? C23 H23A 0.9800 . ? C23 H23B 0.9800 . ? C23 H23C 0.9800 . ? C24 H24A 0.9800 . ? C24 H24B 0.9800 . ? C24 H24C 0.9800 . ? C25 H25A 0.9800 . ? C25 H25B 0.9800 . ? C25 H25C 0.9800 . ? C27 C30 1.516(8) . ? C27 C28 1.521(6) . ? C27 C29 1.524(8) . ? C28 H28A 0.9800 . ? C28 H28B 0.9800 . ? C28 H28C 0.9800 . ? C29 H29A 0.9800 . ? C29 H29B 0.9800 . ? C29 H29C 0.9800 . ? C30 H30A 0.9800 . ? C30 H30B 0.9800 . ? C30 H30C 0.9800 . ? Ag2 C51 2.102(4) . ? Ag2 C56 2.105(4) . ? Ag2 N6 2.387(3) . ? F27 C33 1.338(4) . ? F28 C33 1.355(4) . ? F29 C34 1.329(6) . ? F30 C34 1.315(5) . ? F31 C34 1.331(5) . ? F32 C36 1.342(5) . ? F33 C36 1.353(4) . ? F34 C37 1.439(6) . ? F35 C37 1.331(5) . ? F36 C38 1.404(6) . ? F37 C38 1.356(6) . ? F38 C38 1.346(6) . ? F39 C40 1.349(4) . ? F40 C41 1.348(4) . ? F41 C42 1.343(4) . ? F42 C43 1.343(4) . ? F43 C44 1.339(4) . ? F44 C46 1.340(4) . ? F45 C47 1.344(5) . ? F46 C48 1.338(4) . ? F47 C49 1.338(4) . ? F48 C50 1.347(4) . ? F49 C62 1.335(4) . ? F50 C62 1.338(4) . ? F51 C63 1.359(5) . ? F52 C63 1.330(5) . ? N6 C35 1.342(5) . ? N6 C31 1.361(4) . ? N7 C35 1.296(5) . ? N7 C39 1.410(5) . ? N8 C31 1.297(5) . ? N8 C45 1.402(5) . ? N9 C51 1.138(5) . ? N9 C52 1.464(5) . ? N10 C56 1.159(5) . ? N10 C57 1.457(5) . ? C31 C32 1.532(5) . ? C32 C33 1.558(6) . ? C33 C34 1.533(6) . ? C35 C36 1.567(6) . ? C36 C37 1.541(6) . ? C37 C38 1.479(8) . ? C39 C40 1.379(5) . ? C39 C44 1.395(5) . ? C40 C41 1.379(6) . ? C41 C42 1.377(5) . ? C42 C43 1.370(6) . ? C43 C44 1.379(6) . ? C45 C50 1.395(5) . ? C45 C46 1.401(5) . ? C46 C47 1.373(5) . ? C47 C48 1.369(6) . ? C48 C49 1.383(6) . ? C49 C50 1.381(5) . ? C52 C55 1.513(6) . ? C52 C54 1.519(5) . ? C52 C53 1.532(6) . ? C53 H53A 0.9800 . ? C53 H53B 0.9800 . ? C53 H53C 0.9800 . ? C54 H54A 0.9800 . ? C54 H54B 0.9800 . ? C54 H54C 0.9800 . ? C55 H55A 0.9800 . ? C55 H55B 0.9800 . ? C55 H55C 0.9800 . ? C57 C60 1.497(7) . ? C57 C59 1.507(7) . ? C57 C58 1.511(6) . ? C58 H58A 0.9800 . ? C58 H58B 0.9800 . ? C58 H58C 0.9800 . ? C59 H59A 0.9800 . ? C59 H59B 0.9800 . ? C59 H59C 0.9800 . ? C60 H60A 0.9800 . ? C60 H60B 0.9800 . ? C60 H60C 0.9800 . ? Ag3 C81 2.104(4) . ? Ag3 C86 2.114(4) . ? Ag3 N11 2.396(4) . ? F53 C64 1.304(6) . ? F54 C64 1.343(6) . ? F55 C64 1.325(6) . ? F56 C66 1.310(6) . ? F57 C66 1.387(6) . ? F58 C67 1.351(7) . ? F59 C67 1.694(10) . ? F60 C68 1.376(11) . ? F61 C68 1.366(10) . ? F62 C68 1.512(11) . ? F63 C69 1.365(7) . ? F64 C70 1.358(8) . ? F65 C71 1.328(8) . ? F66 C72 1.324(8) . ? F67 C73 1.333(7) . ? F68 C76 1.349(4) . ? F69 C77 1.352(5) . ? F70 C78 1.336(5) . ? F71 C79 1.340(4) . ? F72 C80 1.330(5) . ? N11 C65 1.356(5) . ? N11 C61 1.361(5) . ? N12 C65 1.305(7) . ? N12 C74 1.421(8) . ? N13 C61 1.301(5) . ? N13 C75 1.401(5) . ? N14 C81 1.143(5) . ? N14 C82 1.468(5) . ? N15 C86 1.141(5) . ? N15 C87 1.464(5) . ? C61 C62 1.549(6) . ? C62 C63 1.577(7) . ? C63 C64 1.523(7) . ? C65 C66 1.532(8) . ? C66 C67 1.541(8) . ? C67 C68 1.296(12) . ? C69 C74 1.349(9) . ? C69 C70 1.383(9) . ? C70 C71 1.374(10) . ? C71 C72 1.360(10) . ? C72 C73 1.425(10) . ? C73 C74 1.395(9) . ? C75 C76 1.389(6) . ? C75 C80 1.402(6) . ? C76 C77 1.362(6) . ? C77 C78 1.379(6) . ? C78 C79 1.381(6) . ? C79 C80 1.385(6) . ? C82 C85 1.501(8) . ? C82 C84 1.510(7) . ? C82 C83 1.530(8) . ? C83 H83A 0.9800 . ? C83 H83B 0.9800 . ? C83 H83C 0.9800 . ? C84 H84A 0.9800 . ? C84 H84B 0.9800 . ? C84 H84C 0.9800 . ? C85 H85A 0.9800 . ? C85 H85B 0.9800 . ? C85 H85C 0.9800 . ? C87 C89 1.519(5) . ? C87 C90 1.529(6) . ? C87 C88 1.530(6) . ? C88 H88A 0.9800 . ? C88 H88B 0.9800 . ? C88 H88C 0.9800 . ? C89 H89A 0.9800 . ? C89 H89B 0.9800 . ? C89 H89C 0.9800 . ? C90 H90A 0.9800 . ? C90 H90B 0.9800 . ? C90 H90C 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 C26 Ag1 C21 147.94(15) . . ? C26 Ag1 N1 107.68(13) . . ? C21 Ag1 N1 104.37(12) . . ? C5 N1 C1 126.3(3) . . ? C5 N1 Ag1 115.8(2) . . ? C1 N1 Ag1 117.8(2) . . ? C5 N2 C9 118.3(3) . . ? C1 N3 C15 119.5(3) . . ? C21 N4 C22 177.1(4) . . ? C26 N5 C27 177.8(4) . . ? N3 C1 N1 129.3(4) . . ? N3 C1 C2 110.1(3) . . ? N1 C1 C2 119.8(3) . . ? F2 C2 F1 107.8(3) . . ? F2 C2 C1 112.1(3) . . ? F1 C2 C1 111.0(3) . . ? F2 C2 C3 107.3(3) . . ? F1 C2 C3 106.8(3) . . ? C1 C2 C3 111.6(3) . . ? F4 C3 F3 109.3(4) . . ? F4 C3 C4 106.5(3) . . ? F3 C3 C4 106.3(4) . . ? F4 C3 C2 109.9(3) . . ? F3 C3 C2 109.7(3) . . ? C4 C3 C2 115.0(4) . . ? F5 C4 F7 108.0(4) . . ? F5 C4 F6 108.7(4) . . ? F7 C4 F6 109.2(4) . . ? F5 C4 C3 109.9(4) . . ? F7 C4 C3 110.2(4) . . ? F6 C4 C3 110.7(4) . . ? N2 C5 N1 129.3(3) . . ? N2 C5 C6 109.6(3) . . ? N1 C5 C6 119.9(3) . . ? F8 C6 F9 108.5(3) . . ? F8 C6 C5 112.6(3) . . ? F9 C6 C5 110.6(3) . . ? F8 C6 C7 107.8(3) . . ? F9 C6 C7 106.6(3) . . ? C5 C6 C7 110.4(3) . . ? F11 C7 F10 108.9(3) . . ? F11 C7 C8 106.6(3) . . ? F10 C7 C8 106.1(3) . . ? F11 C7 C6 110.8(3) . . ? F10 C7 C6 108.8(3) . . ? C8 C7 C6 115.4(3) . . ? F12 C8 F13 109.7(4) . . ? F12 C8 F14 109.1(4) . . ? F13 C8 F14 107.1(4) . . ? F12 C8 C7 111.3(4) . . ? F13 C8 C7 110.3(4) . . ? F14 C8 C7 109.3(4) . . ? C14 C9 N2 125.4(4) . . ? C14 C9 C10 116.7(3) . . ? N2 C9 C10 117.9(4) . . ? F19 C10 C11 118.7(4) . . ? F19 C10 C9 120.0(4) . . ? C11 C10 C9 121.3(4) . . ? F18 C11 C12 120.5(4) . . ? F18 C11 C10 120.1(4) . . ? C12 C11 C10 119.4(4) . . ? F17 C12 C13 120.1(4) . . ? F17 C12 C11 119.4(4) . . ? C13 C12 C11 120.5(4) . . ? F16 C13 C12 119.7(4) . . ? F16 C13 C14 120.1(4) . . ? C12 C13 C14 120.2(4) . . ? F15 C14 C13 117.7(4) . . ? F15 C14 C9 120.5(4) . . ? C13 C14 C9 121.8(4) . . ? C20 C15 C16 116.7(4) . . ? C20 C15 N3 124.8(4) . . ? C16 C15 N3 118.3(4) . . ? F20 C16 C17 118.0(4) . . ? F20 C16 C15 119.5(4) . . ? C17 C16 C15 122.4(4) . . ? F21 C17 C18 120.1(4) . . ? F21 C17 C16 120.7(4) . . ? C18 C17 C16 119.2(4) . . ? F22 C18 C19 120.5(4) . . ? F22 C18 C17 120.0(4) . . ? C19 C18 C17 119.5(4) . . ? F23 C19 C18 119.2(4) . . ? F23 C19 C20 120.1(4) . . ? C18 C19 C20 120.7(4) . . ? F24 C20 C19 117.6(4) . . ? F24 C20 C15 121.0(4) . . ? C19 C20 C15 121.4(4) . . ? N4 C21 Ag1 179.0(3) . . ? N4 C22 C24 106.4(3) . . ? N4 C22 C23 107.0(3) . . ? C24 C22 C23 111.0(4) . . ? N4 C22 C25 108.7(3) . . ? C24 C22 C25 111.5(3) . . ? C23 C22 C25 112.0(4) . . ? C22 C23 H23A 109.5 . . ? C22 C23 H23B 109.5 . . ? H23A C23 H23B 109.5 . . ? C22 C23 H23C 109.5 . . ? H23A C23 H23C 109.5 . . ? H23B C23 H23C 109.5 . . ? C22 C24 H24A 109.5 . . ? C22 C24 H24B 109.5 . . ? H24A C24 H24B 109.5 . . ? C22 C24 H24C 109.5 . . ? H24A C24 H24C 109.5 . . ? H24B C24 H24C 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 . . ? N5 C26 Ag1 176.8(3) . . ? N5 C27 C30 107.2(4) . . ? N5 C27 C28 107.1(4) . . ? C30 C27 C28 111.2(4) . . ? N5 C27 C29 106.2(4) . . ? C30 C27 C29 113.3(5) . . ? C28 C27 C29 111.5(5) . . ? C27 C28 H28A 109.5 . . ? C27 C28 H28B 109.5 . . ? H28A C28 H28B 109.5 . . ? C27 C28 H28C 109.5 . . ? H28A C28 H28C 109.5 . . ? H28B C28 H28C 109.5 . . ? C27 C29 H29A 109.5 . . ? C27 C29 H29B 109.5 . . ? H29A C29 H29B 109.5 . . ? C27 C29 H29C 109.5 . . ? H29A C29 H29C 109.5 . . ? H29B C29 H29C 109.5 . . ? C27 C30 H30A 109.5 . . ? C27 C30 H30B 109.5 . . ? H30A C30 H30B 109.5 . . ? C27 C30 H30C 109.5 . . ? H30A C30 H30C 109.5 . . ? H30B C30 H30C 109.5 . . ? C51 Ag2 C56 142.36(16) . . ? C51 Ag2 N6 113.46(13) . . ? C56 Ag2 N6 104.08(13) . . ? C35 N6 C31 127.0(3) . . ? C35 N6 Ag2 119.9(2) . . ? C31 N6 Ag2 113.1(2) . . ? C35 N7 C39 120.2(3) . . ? C31 N8 C45 120.3(3) . . ? C51 N9 C52 176.4(4) . . ? C56 N10 C57 177.2(4) . . ? N8 C31 N6 128.0(3) . . ? N8 C31 C32 110.9(3) . . ? N6 C31 C32 120.3(3) . . ? F25 C32 F26 107.1(3) . . ? F25 C32 C31 110.8(3) . . ? F26 C32 C31 111.0(3) . . ? F25 C32 C33 107.1(3) . . ? F26 C32 C33 104.4(3) . . ? C31 C32 C33 115.8(3) . . ? F27 C33 F28 108.0(3) . . ? F27 C33 C34 108.0(4) . . ? F28 C33 C34 106.2(3) . . ? F27 C33 C32 107.9(3) . . ? F28 C33 C32 105.8(3) . . ? C34 C33 C32 120.2(3) . . ? F30 C34 F29 107.9(4) . . ? F30 C34 F31 109.3(4) . . ? F29 C34 F31 105.4(4) . . ? F30 C34 C33 113.2(4) . . ? F29 C34 C33 111.3(4) . . ? F31 C34 C33 109.4(3) . . ? N7 C35 N6 128.2(4) . . ? N7 C35 C36 109.8(3) . . ? N6 C35 C36 121.4(3) . . ? F32 C36 F33 108.4(4) . . ? F32 C36 C37 102.6(4) . . ? F33 C36 C37 105.9(3) . . ? F32 C36 C35 110.6(3) . . ? F33 C36 C35 110.1(3) . . ? C37 C36 C35 118.6(4) . . ? F35 C37 F34 109.6(4) . . ? F35 C37 C38 105.5(5) . . ? F34 C37 C38 101.7(4) . . ? F35 C37 C36 111.6(4) . . ? F34 C37 C36 109.2(4) . . ? C38 C37 C36 118.5(4) . . ? F38 C38 F37 111.9(5) . . ? F38 C38 F36 103.6(4) . . ? F37 C38 F36 112.1(4) . . ? F38 C38 C37 111.5(4) . . ? F37 C38 C37 107.2(4) . . ? F36 C38 C37 110.6(4) . . ? C40 C39 C44 116.6(3) . . ? C40 C39 N7 124.1(3) . . ? C44 C39 N7 118.9(3) . . ? F39 C40 C41 117.9(3) . . ? F39 C40 C39 120.1(3) . . ? C41 C40 C39 122.0(3) . . ? F40 C41 C42 119.5(4) . . ? F40 C41 C40 120.5(4) . . ? C42 C41 C40 119.9(4) . . ? F41 C42 C43 120.3(3) . . ? F41 C42 C41 119.9(4) . . ? C43 C42 C41 119.9(4) . . ? F42 C43 C42 120.1(4) . . ? F42 C43 C44 120.4(4) . . ? C42 C43 C44 119.5(4) . . ? F43 C44 C43 118.7(3) . . ? F43 C44 C39 119.1(3) . . ? C43 C44 C39 122.1(4) . . ? C50 C45 C46 115.2(3) . . ? C50 C45 N8 120.7(3) . . ? C46 C45 N8 123.7(3) . . ? F44 C46 C47 118.5(3) . . ? F44 C46 C45 118.8(3) . . ? C47 C46 C45 122.6(4) . . ? F45 C47 C48 119.8(3) . . ? F45 C47 C46 119.7(4) . . ? C48 C47 C46 120.5(4) . . ? F46 C48 C47 120.3(4) . . ? F46 C48 C49 120.4(4) . . ? C47 C48 C49 119.3(3) . . ? F47 C49 C50 120.3(4) . . ? F47 C49 C48 120.0(4) . . ? C50 C49 C48 119.7(4) . . ? F48 C50 C49 117.9(3) . . ? F48 C50 C45 119.3(3) . . ? C49 C50 C45 122.8(4) . . ? N9 C51 Ag2 173.8(3) . . ? N9 C52 C55 107.0(3) . . ? N9 C52 C54 106.5(3) . . ? C55 C52 C54 112.7(4) . . ? N9 C52 C53 106.9(3) . . ? C55 C52 C53 112.0(4) . . ? C54 C52 C53 111.4(3) . . ? C52 C53 H53A 109.5 . . ? C52 C53 H53B 109.5 . . ? H53A C53 H53B 109.5 . . ? C52 C53 H53C 109.5 . . ? H53A C53 H53C 109.5 . . ? H53B C53 H53C 109.5 . . ? C52 C54 H54A 109.5 . . ? C52 C54 H54B 109.5 . . ? H54A C54 H54B 109.5 . . ? C52 C54 H54C 109.5 . . ? H54A C54 H54C 109.5 . . ? H54B C54 H54C 109.5 . . ? C52 C55 H55A 109.5 . . ? C52 C55 H55B 109.5 . . ? H55A C55 H55B 109.5 . . ? C52 C55 H55C 109.5 . . ? H55A C55 H55C 109.5 . . ? H55B C55 H55C 109.5 . . ? N10 C56 Ag2 178.6(4) . . ? N10 C57 C60 108.4(4) . . ? N10 C57 C59 106.3(4) . . ? C60 C57 C59 110.7(5) . . ? N10 C57 C58 107.0(4) . . ? C60 C57 C58 113.0(4) . . ? C59 C57 C58 111.1(4) . . ? C57 C58 H58A 109.5 . . ? C57 C58 H58B 109.5 . . ? H58A C58 H58B 109.5 . . ? C57 C58 H58C 109.5 . . ? H58A C58 H58C 109.5 . . ? H58B C58 H58C 109.5 . . ? C57 C59 H59A 109.5 . . ? C57 C59 H59B 109.5 . . ? H59A C59 H59B 109.5 . . ? C57 C59 H59C 109.5 . . ? H59A C59 H59C 109.5 . . ? H59B C59 H59C 109.5 . . ? C57 C60 H60A 109.5 . . ? C57 C60 H60B 109.5 . . ? H60A C60 H60B 109.5 . . ? C57 C60 H60C 109.5 . . ? H60A C60 H60C 109.5 . . ? H60B C60 H60C 109.5 . . ? C81 Ag3 C86 141.01(17) . . ? C81 Ag3 N11 114.56(15) . . ? C86 Ag3 N11 104.40(14) . . ? C65 N11 C61 124.3(4) . . ? C65 N11 Ag3 122.2(3) . . ? C61 N11 Ag3 113.4(3) . . ? C65 N12 C74 119.3(4) . . ? C61 N13 C75 120.4(4) . . ? C81 N14 C82 178.3(5) . . ? C86 N15 C87 175.0(4) . . ? N13 C61 N11 128.5(4) . . ? N13 C61 C62 110.3(4) . . ? N11 C61 C62 120.0(4) . . ? F49 C62 F50 109.4(3) . . ? F49 C62 C61 112.1(3) . . ? F50 C62 C61 111.6(3) . . ? F49 C62 C63 105.9(3) . . ? F50 C62 C63 106.8(3) . . ? C61 C62 C63 110.9(4) . . ? F52 C63 F51 109.0(3) . . ? F52 C63 C64 106.3(4) . . ? F51 C63 C64 107.1(4) . . ? F52 C63 C62 110.3(4) . . ? F51 C63 C62 108.6(3) . . ? C64 C63 C62 115.4(4) . . ? F53 C64 F55 110.3(4) . . ? F53 C64 F54 106.5(4) . . ? F55 C64 F54 106.5(4) . . ? F53 C64 C63 111.6(4) . . ? F55 C64 C63 110.7(4) . . ? F54 C64 C63 111.0(4) . . ? N12 C65 N11 126.2(5) . . ? N12 C65 C66 110.0(4) . . ? N11 C65 C66 123.2(4) . . ? F56 C66 F57 109.4(5) . . ? F56 C66 C65 113.7(4) . . ? F57 C66 C65 110.5(4) . . ? F56 C66 C67 102.1(5) . . ? F57 C66 C67 102.2(4) . . ? C65 C66 C67 118.0(6) . . ? C68 C67 F58 111.1(8) . . ? C68 C67 C66 122.7(8) . . ? F58 C67 C66 112.6(5) . . ? C68 C67 F59 94.1(7) . . ? F58 C67 F59 105.4(6) . . ? C66 C67 F59 107.7(6) . . ? C67 C68 F61 119.0(9) . . ? C67 C68 F60 98.8(9) . . ? F61 C68 F60 117.4(8) . . ? C67 C68 F62 106.9(8) . . ? F61 C68 F62 98.5(7) . . ? F60 C68 F62 116.9(7) . . ? C74 C69 F63 119.3(6) . . ? C74 C69 C70 122.6(6) . . ? F63 C69 C70 118.0(6) . . ? F64 C70 C71 121.2(6) . . ? F64 C70 C69 118.7(6) . . ? C71 C70 C69 120.0(7) . . ? F65 C71 C72 120.5(7) . . ? F65 C71 C70 118.3(8) . . ? C72 C71 C70 121.2(7) . . ? F66 C72 C71 120.9(7) . . ? F66 C72 C73 122.4(8) . . ? C71 C72 C73 116.7(7) . . ? F67 C73 C74 120.8(7) . . ? F67 C73 C72 116.2(7) . . ? C74 C73 C72 123.1(7) . . ? C69 C74 C73 116.4(6) . . ? C69 C74 N12 123.9(6) . . ? C73 C74 N12 119.6(6) . . ? C76 C75 N13 125.5(4) . . ? C76 C75 C80 116.1(4) . . ? N13 C75 C80 118.1(4) . . ? F68 C76 C77 117.5(4) . . ? F68 C76 C75 120.2(4) . . ? C77 C76 C75 122.2(4) . . ? F69 C77 C76 120.0(4) . . ? F69 C77 C78 119.2(4) . . ? C76 C77 C78 120.8(4) . . ? F70 C78 C77 120.8(4) . . ? F70 C78 C79 120.0(4) . . ? C77 C78 C79 119.2(4) . . ? F71 C79 C78 119.9(4) . . ? F71 C79 C80 120.7(4) . . ? C78 C79 C80 119.4(3) . . ? F72 C80 C79 118.2(4) . . ? F72 C80 C75 119.7(4) . . ? C79 C80 C75 122.1(4) . . ? N14 C81 Ag3 178.4(4) . . ? N14 C82 C85 107.7(4) . . ? N14 C82 C84 107.1(4) . . ? C85 C82 C84 112.0(5) . . ? N14 C82 C83 106.7(4) . . ? C85 C82 C83 110.5(5) . . ? C84 C82 C83 112.5(5) . . ? C82 C83 H83A 109.5 . . ? C82 C83 H83B 109.5 . . ? H83A C83 H83B 109.5 . . ? C82 C83 H83C 109.5 . . ? H83A C83 H83C 109.5 . . ? H83B C83 H83C 109.5 . . ? C82 C84 H84A 109.5 . . ? C82 C84 H84B 109.5 . . ? H84A C84 H84B 109.5 . . ? C82 C84 H84C 109.5 . . ? H84A C84 H84C 109.5 . . ? H84B C84 H84C 109.5 . . ? C82 C85 H85A 109.5 . . ? C82 C85 H85B 109.5 . . ? H85A C85 H85B 109.5 . . ? C82 C85 H85C 109.5 . . ? H85A C85 H85C 109.5 . . ? H85B C85 H85C 109.5 . . ? N15 C86 Ag3 176.5(3) . . ? N15 C87 C89 106.0(3) . . ? N15 C87 C90 107.8(3) . . ? C89 C87 C90 112.1(3) . . ? N15 C87 C88 107.7(3) . . ? C89 C87 C88 110.9(4) . . ? C90 C87 C88 111.9(3) . . ? C87 C88 H88A 109.5 . . ? C87 C88 H88B 109.5 . . ? H88A C88 H88B 109.5 . . ? C87 C88 H88C 109.5 . . ? H88A C88 H88C 109.5 . . ? H88B C88 H88C 109.5 . . ? C87 C89 H89A 109.5 . . ? C87 C89 H89B 109.5 . . ? H89A C89 H89B 109.5 . . ? C87 C89 H89C 109.5 . . ? H89A C89 H89C 109.5 . . ? H89B C89 H89C 109.5 . . ? C87 C90 H90A 109.5 . . ? C87 C90 H90B 109.5 . . ? H90A C90 H90B 109.5 . . ? C87 C90 H90C 109.5 . . ? H90A C90 H90C 109.5 . . ? H90B C90 H90C 109.5 . . ? _diffrn_measured_fraction_theta_max 0.996 _diffrn_reflns_theta_full 28.37 _diffrn_measured_fraction_theta_full 0.996 _refine_diff_density_max 2.728 _refine_diff_density_min -1.145 _refine_diff_density_rms 0.125