Supplementary Material (ESI) for Dalton Transactions This journal is (c) The Royal Society of Chemistry 2002 data_global _journal_coden_Cambridge 186 _publ_requested_journal 'Dalton Transactions' loop_ _publ_author_name 'Alcock, N.' 'Childs, Laura J.' 'Hamblin, Jacqueline' 'Hannon, M. J.' _publ_contact_author_name 'Dr M J Hannon' _publ_contact_author_address ; Department of Chemistry University of Warwick Gibbet Hill Road COVENTRY CV4 7AL UK ; _publ_contact_author_email 'M.J.HANNON@WARWICK.AC.UK' _publ_section_title ; Directed one-pot syntheses of enantiopure dinuclear siliver(I) and copper(I) metallo-suparamolecular double helicates. ; data_biag _database_code_CSD 166445 _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C147.50 H107 Ag4 F24 N16 P4' _chemical_formula_weight 3114.85 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) loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y+1/2, -z' _cell_length_a 13.1740(2) _cell_length_b 32.1983(2) _cell_length_c 17.9687(3) _cell_angle_alpha 90.00 _cell_angle_beta 108.6280(10) _cell_angle_gamma 90.00 _cell_volume 7222.67(17) _cell_formula_units_Z 2 _cell_measurement_temperature 180(2) _cell_measurement_reflns_used 8192 _cell_measurement_theta_min 3 _cell_measurement_theta_max 20 _exptl_crystal_description plates _exptl_crystal_colour yellow _exptl_crystal_size_max 0.36 _exptl_crystal_size_mid 0.36 _exptl_crystal_size_min 0.2 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.432 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 3136 _exptl_absorpt_coefficient_mu 0.664 _exptl_absorpt_correction_type ? _exptl_absorpt_correction_T_min 0.50 _exptl_absorpt_correction_T_max 0.93 _exptl_absorpt_process_details ? _exptl_special_details ; The temperature of the crystal was controlled using the Oxford Cryosystem Cryostream Cooler (Cosier & Glazer, 1986). The data collection nominally covered over a hemisphere of reciprocal space, by a combination of three sets of exposures with different \f angles for the crystal; each 10 s exposure covered 0.3\% in \w. The crystal-to-detector distance was 5.0 cm. Coverage of the unique set is over 97% complete to at least 26\% in \q. Crystal decay was found to be negligible by by repeating the initial frames at t data collection and analyzing the duplicate reflections. Hydrogen atoms were added at calculated positions and refined using a riding model. Anisotropic displacement parameters were used for all non-H atoms H-atoms were given isotropic displacement parameter equal to 1.2 (or 1.5 for met atoms) times the equivalent isotropic displacement parameter of the atom to which they are attached. ; _diffrn_ambient_temperature 180(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'normal focus' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type ? _diffrn_measurement_method ? _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 46496 _diffrn_reflns_av_R_equivalents 0.0766 _diffrn_reflns_av_sigmaI/netI 0.2322 _diffrn_reflns_limit_h_min -17 _diffrn_reflns_limit_h_max 8 _diffrn_reflns_limit_k_min -42 _diffrn_reflns_limit_k_max 40 _diffrn_reflns_limit_l_min -19 _diffrn_reflns_limit_l_max 23 _diffrn_reflns_theta_min 1.69 _diffrn_reflns_theta_max 29.32 _reflns_number_total 31159 _reflns_number_gt 10830 _reflns_threshold_expression >2sigma(I) _computing_data_collection ? _computing_cell_refinement ? _computing_data_reduction ? _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics ? _computing_publication_material ? _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^)+(0.0600P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment mixed _refine_ls_extinction_method SHELXL _refine_ls_extinction_coef 0.00094(10) _refine_ls_extinction_expression 'Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^' _refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881' _refine_ls_abs_structure_Flack 0.01(2) _refine_ls_number_reflns 31159 _refine_ls_number_parameters 1706 _refine_ls_number_restraints 1 _refine_ls_R_factor_all 0.2412 _refine_ls_R_factor_gt 0.0662 _refine_ls_wR_factor_ref 0.1700 _refine_ls_wR_factor_gt 0.1182 _refine_ls_goodness_of_fit_ref 0.900 _refine_ls_restrained_S_all 0.900 _refine_ls_shift/su_max 0.240 _refine_ls_shift/su_mean 0.027 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 0.81319(5) 0.49234(5) 1.09618(5) 0.0646(3) Uani 1 1 d . . . Ag2 Ag 0.77332(6) 0.41666(5) 0.93588(5) 0.0728(3) Uani 1 1 d . . . Ag3 Ag 0.94531(5) 0.66847(5) 0.44178(5) 0.0639(3) Uani 1 1 d . . . Ag4 Ag 1.01297(6) 0.74463(5) 0.59745(5) 0.0723(3) Uani 1 1 d . . . N11 N 0.7014(7) 0.5208(2) 1.1683(6) 0.062(2) Uani 1 1 d . . . C12 C 0.7240(11) 0.5270(3) 1.2479(8) 0.084(4) Uani 1 1 d . . . H12A H 0.7897 0.5173 1.2836 0.101 Uiso 1 1 calc R . . C13 C 0.6493(15) 0.5477(4) 1.2764(9) 0.104(5) Uani 1 1 d . . . H13A H 0.6662 0.5534 1.3310 0.125 Uiso 1 1 calc R . . C14 C 0.5568(12) 0.5592(5) 1.2273(11) 0.105(5) Uani 1 1 d . . . H14A H 0.5045 0.5714 1.2467 0.126 Uiso 1 1 calc R . . C15 C 0.5351(9) 0.5537(4) 1.1491(9) 0.081(4) Uani 1 1 d . . . H15A H 0.4690 0.5635 1.1140 0.098 Uiso 1 1 calc R . . C16 C 0.6064(8) 0.5344(3) 1.1196(7) 0.057(3) Uani 1 1 d . . . C17 C 0.5808(8) 0.5266(3) 1.0359(6) 0.058(3) Uani 1 1 d . . . H17A H 0.5117 0.5338 1.0017 0.069 Uiso 1 1 calc R . . N18 N 0.6491(6) 0.5101(2) 1.0066(5) 0.057(2) Uani 1 1 d . . . C19 C 0.6177(7) 0.5029(3) 0.9268(6) 0.049(2) Uani 1 1 d . . . N21 N 0.9629(6) 0.5351(3) 1.1718(5) 0.065(2) Uani 1 1 d . . . C22 C 0.9651(9) 0.5747(4) 1.1885(7) 0.085(4) Uani 1 1 d . . . H22A H 0.8987 0.5891 1.1747 0.102 Uiso 1 1 calc R . . C23 C 1.0574(12) 0.5973(4) 1.2248(8) 0.094(4) Uani 1 1 d . . . H23A H 1.0543 0.6261 1.2351 0.112 Uiso 1 1 calc R . . C24 C 1.1494(11) 0.5773(5) 1.2445(7) 0.099(4) Uani 1 1 d . . . H24A H 1.2144 0.5919 1.2685 0.119 Uiso 1 1 calc R . . C25 C 1.1516(9) 0.5331(4) 1.2296(7) 0.084(4) Uani 1 1 d . . . H25A H 1.2167 0.5179 1.2467 0.100 Uiso 1 1 calc R . . C26 C 1.0571(8) 0.5141(4) 1.1904(6) 0.063(3) Uani 1 1 d . . . C27 C 1.0514(8) 0.4707(3) 1.1675(6) 0.063(3) Uani 1 1 d . . . H27A H 1.1157 0.4549 1.1844 0.076 Uiso 1 1 calc R . . N28 N 0.9678(6) 0.4526(3) 1.1270(5) 0.057(2) Uani 1 1 d . . . C29 C 0.9689(7) 0.4111(3) 1.1035(5) 0.053(3) Uani 1 1 d . . . C110 C 0.5183(7) 0.4854(3) 0.8871(7) 0.079(3) Uani 1 1 d . . . H11A H 0.4699 0.4788 0.9149 0.094 Uiso 1 1 calc R . . C111 C 0.4901(10) 0.4773(4) 0.8070(9) 0.099(4) Uani 1 1 d . . . H11B H 0.4215 0.4659 0.7806 0.119 Uiso 1 1 calc R . . C112 C 0.5615(12) 0.4858(4) 0.7636(9) 0.100(4) Uani 1 1 d . . . C113 C 0.5360(16) 0.4771(6) 0.6772(11) 0.160(8) Uani 1 1 d . . . H11C H 0.4673 0.4670 0.6475 0.192 Uiso 1 1 calc R . . C114 C 0.6099(19) 0.4835(7) 0.6428(11) 0.154(8) Uani 1 1 d . . . H11D H 0.5974 0.4755 0.5897 0.185 Uiso 1 1 calc R . . C115 C 0.7056(15) 0.5020(6) 0.6856(11) 0.153(7) Uani 1 1 d . . . H11E H 0.7542 0.5096 0.6586 0.184 Uiso 1 1 calc R . . C116 C 0.7331(12) 0.5097(4) 0.7609(9) 0.108(5) Uani 1 1 d . . . H11F H 0.8016 0.5214 0.7866 0.130 Uiso 1 1 calc R . . C117 C 0.6631(11) 0.5011(5) 0.8057(8) 0.096(4) Uani 1 1 d . . . C118 C 0.6924(9) 0.5110(3) 0.8874(6) 0.064(3) Uani 1 1 d . . . C119 C 0.7986(9) 0.5293(3) 0.9306(6) 0.056(3) Uani 1 1 d . . . C120 C 0.8030(10) 0.5734(4) 0.9534(6) 0.069(3) Uani 1 1 d . . . C121 C 0.7149(10) 0.5989(4) 0.9382(6) 0.074(3) Uani 1 1 d . . . H12B H 0.6467 0.5884 0.9083 0.088 Uiso 1 1 calc R . . C122 C 0.7226(14) 0.6397(5) 0.9650(8) 0.100(4) Uani 1 1 d . . . H12C H 0.6592 0.6556 0.9566 0.120 Uiso 1 1 calc R . . C123 C 0.8173(16) 0.6569(5) 1.0024(8) 0.104(5) Uani 1 1 d . . . H12D H 0.8206 0.6850 1.0190 0.124 Uiso 1 1 calc R . . C124 C 0.9108(14) 0.6341(4) 1.0170(8) 0.095(4) Uani 1 1 d . . . H12E H 0.9782 0.6466 1.0430 0.114 Uiso 1 1 calc R . . C125 C 0.9054(11) 0.5910(4) 0.9925(6) 0.075(3) Uani 1 1 d . . . C126 C 0.9977(10) 0.5669(4) 1.0062(8) 0.094(4) Uani 1 1 d . . . H12F H 1.0657 0.5785 1.0337 0.113 Uiso 1 1 calc R . . C127 C 0.9906(8) 0.5268(4) 0.9802(7) 0.073(3) Uani 1 1 d . . . H12G H 1.0543 0.5113 0.9875 0.088 Uiso 1 1 calc R . . C128 C 0.8929(9) 0.5086(4) 0.9437(6) 0.063(3) Uani 1 1 d . . . N129 N 0.8870(6) 0.4675(3) 0.9165(5) 0.056(2) Uani 1 1 d . . . C130 C 0.9495(9) 0.4547(3) 0.8837(6) 0.068(3) Uani 1 1 d . . . H13B H 1.0007 0.4738 0.8766 0.082 Uiso 1 1 calc R . . C131 C 0.9511(8) 0.4117(4) 0.8541(6) 0.066(3) Uani 1 1 d . . . C132 C 1.0137(10) 0.4015(4) 0.8099(8) 0.099(4) Uani 1 1 d . . . H13C H 1.0596 0.4220 0.8002 0.119 Uiso 1 1 calc R . . C133 C 1.0131(13) 0.3599(6) 0.7767(11) 0.138(6) Uani 1 1 d . . . H13D H 1.0561 0.3520 0.7455 0.166 Uiso 1 1 calc R . . C134 C 0.9451(16) 0.3345(5) 0.7952(10) 0.131(6) Uani 1 1 d . . . H13E H 0.9384 0.3071 0.7744 0.157 Uiso 1 1 calc R . . C135 C 0.8854(12) 0.3443(4) 0.8407(9) 0.114(5) Uani 1 1 d . . . H13F H 0.8428 0.3234 0.8537 0.137 Uiso 1 1 calc R . . N136 N 0.8844(8) 0.3843(3) 0.8694(5) 0.079(3) Uani 1 1 d . . . C210 C 1.0530(8) 0.3976(4) 1.0751(6) 0.067(3) Uani 1 1 d . . . H21A H 1.1059 0.4170 1.0724 0.081 Uiso 1 1 calc R . . C211 C 1.0597(9) 0.3578(4) 1.0520(7) 0.077(3) Uani 1 1 d . . . H21B H 1.1175 0.3495 1.0344 0.092 Uiso 1 1 calc R . . C212 C 0.9800(9) 0.3289(3) 1.0542(7) 0.067(3) Uani 1 1 d . . . C213 C 0.9815(11) 0.2892(4) 1.0239(8) 0.104(4) Uani 1 1 d . . . H21C H 1.0364 0.2808 1.0034 0.124 Uiso 1 1 calc R . . C214 C 0.8997(16) 0.2626(4) 1.0248(9) 0.129(6) Uani 1 1 d . . . H21D H 0.8999 0.2352 1.0051 0.155 Uiso 1 1 calc R . . C215 C 0.8177(12) 0.2738(4) 1.0531(10) 0.119(5) Uani 1 1 d . . . H21E H 0.7655 0.2537 1.0545 0.142 Uiso 1 1 calc R . . C216 C 0.8101(9) 0.3133(3) 1.0792(7) 0.082(4) Uani 1 1 d . . . H21F H 0.7515 0.3212 1.0961 0.098 Uiso 1 1 calc R . . C217 C 0.8904(9) 0.3415(3) 1.0803(6) 0.067(3) Uani 1 1 d . . . C218 C 0.8868(8) 0.3839(3) 1.1044(6) 0.055(3) Uani 1 1 d . . . C219 C 0.8040(7) 0.3975(3) 1.1403(6) 0.050(3) Uani 1 1 d . . . C220 C 0.8278(9) 0.4051(3) 1.2222(6) 0.058(3) Uani 1 1 d . . . C221 C 0.9337(9) 0.4031(3) 1.2755(7) 0.071(3) Uani 1 1 d . . . H22B H 0.9905 0.3947 1.2569 0.086 Uiso 1 1 calc R . . C222 C 0.9553(10) 0.4130(3) 1.3527(7) 0.072(3) Uani 1 1 d . . . H22C H 1.0277 0.4121 1.3859 0.086 Uiso 1 1 calc R . . C223 C 0.8803(13) 0.4240(4) 1.3840(8) 0.097(4) Uani 1 1 d . . . H22D H 0.8980 0.4292 1.4388 0.116 Uiso 1 1 calc R . . C224 C 0.7735(13) 0.4278(4) 1.3337(8) 0.098(4) Uani 1 1 d . . . H22E H 0.7195 0.4374 1.3541 0.117 Uiso 1 1 calc R . . C225 C 0.7469(9) 0.4175(3) 1.2536(7) 0.066(3) Uani 1 1 d . . . C226 C 0.6403(10) 0.4215(4) 1.2000(9) 0.100(4) Uani 1 1 d . . . H22F H 0.5848 0.4301 1.2197 0.119 Uiso 1 1 calc R . . C227 C 0.6157(7) 0.4135(4) 1.1218(7) 0.071(3) Uani 1 1 d . . . H22G H 0.5439 0.4158 1.0879 0.085 Uiso 1 1 calc R . . C228 C 0.6957(8) 0.4020(3) 1.0925(6) 0.055(3) Uani 1 1 d . . . N229 N 0.6710(7) 0.3946(3) 1.0115(6) 0.072(3) Uani 1 1 d . . . C230 C 0.5808(9) 0.3767(3) 0.9729(8) 0.081(4) Uani 1 1 d . . . H23B H 0.5362 0.3669 1.0015 0.098 Uiso 1 1 calc R . . C231 C 0.5451(11) 0.3711(4) 0.8876(9) 0.099(4) Uani 1 1 d . . . C232 C 0.4416(10) 0.3595(4) 0.8489(10) 0.103(5) Uani 1 1 d . . . H23C H 0.3934 0.3526 0.8767 0.124 Uiso 1 1 calc R . . C233 C 0.4109(13) 0.3580(6) 0.7701(12) 0.132(6) Uani 1 1 d . . . H23D H 0.3398 0.3490 0.7441 0.159 Uiso 1 1 calc R . . C234 C 0.4706(16) 0.3681(6) 0.7239(11) 0.157(8) Uani 1 1 d . . . H23E H 0.4465 0.3671 0.6681 0.188 Uiso 1 1 calc R . . C235 C 0.5701(14) 0.3800(5) 0.7690(9) 0.132(6) Uani 1 1 d . . . H23F H 0.6177 0.3869 0.7408 0.159 Uiso 1 1 calc R . . N236 N 0.6118(8) 0.3835(3) 0.8479(7) 0.090(3) Uani 1 1 d . . . N31 N 0.9154(7) 0.8003(3) 0.6344(7) 0.067(2) Uani 1 1 d . . . C32 C 0.9016(10) 0.8078(4) 0.7052(8) 0.080(4) Uani 1 1 d . . . H32A H 0.9408 0.7920 0.7497 0.096 Uiso 1 1 calc R . . C33 C 0.8309(12) 0.8384(5) 0.7135(10) 0.103(5) Uani 1 1 d . . . H33A H 0.8221 0.8438 0.7631 0.123 Uiso 1 1 calc R . . C34 C 0.7747(10) 0.8602(4) 0.6479(12) 0.097(5) Uani 1 1 d . . . H34A H 0.7252 0.8805 0.6531 0.116 Uiso 1 1 calc R . . C35 C 0.7857(9) 0.8542(4) 0.5726(10) 0.093(4) Uani 1 1 d . . . H35A H 0.7472 0.8700 0.5279 0.111 Uiso 1 1 calc R . . C36 C 0.8600(9) 0.8220(4) 0.5698(9) 0.073(3) Uani 1 1 d . . . C37 C 0.8746(8) 0.8114(3) 0.4942(8) 0.069(3) Uani 1 1 d . . . H37A H 0.8406 0.8282 0.4497 0.082 Uiso 1 1 calc R . . N38 N 0.9299(6) 0.7813(2) 0.4861(5) 0.055(2) Uani 1 1 d . . . C39 C 0.9351(7) 0.7702(3) 0.4101(7) 0.052(3) Uani 1 1 d . . . N41 N 1.1705(7) 0.7567(4) 0.7050(6) 0.089(3) Uani 1 1 d . . . C42 C 1.2229(12) 0.7948(5) 0.7215(9) 0.105(5) Uani 1 1 d . . . H42A H 1.1920 0.8188 0.6924 0.126 Uiso 1 1 calc R . . C43 C 1.3151(19) 0.7972(6) 0.7772(15) 0.147(9) Uani 1 1 d . . . H43A H 1.3511 0.8232 0.7858 0.177 Uiso 1 1 calc R . . C44 C 1.3571(13) 0.7685(9) 0.8182(14) 0.175(12) Uani 1 1 d . . . H44A H 1.4235 0.7730 0.8582 0.210 Uiso 1 1 calc R . . C45 C 1.3085(12) 0.7248(6) 0.8087(9) 0.156(8) Uani 1 1 d . . . H45A H 1.3414 0.7021 0.8412 0.187 Uiso 1 1 calc R . . C46 C 1.2072(10) 0.7213(6) 0.7454(8) 0.107(5) Uani 1 1 d . . . C47 C 1.1463(9) 0.6830(4) 0.7192(7) 0.078(4) Uani 1 1 d . . . H47A H 1.1677 0.6585 0.7496 0.094 Uiso 1 1 calc R . . N48 N 1.0679(6) 0.6816(3) 0.6586(5) 0.061(2) Uani 1 1 d . . . C310 C 0.8398(7) 0.7728(3) 0.3429(7) 0.059(3) Uani 1 1 d . . . H31A H 0.7749 0.7818 0.3499 0.071 Uiso 1 1 calc R . . C311 C 0.8403(9) 0.7626(3) 0.2705(7) 0.066(3) Uani 1 1 d . . . H31B H 0.7778 0.7666 0.2266 0.079 Uiso 1 1 calc R . . C312 C 0.9331(7) 0.7460(3) 0.2597(6) 0.057(3) Uani 1 1 d . . . C313 C 0.9355(10) 0.7335(3) 0.1818(7) 0.079(3) Uani 1 1 d . . . H31C H 0.8731 0.7359 0.1372 0.094 Uiso 1 1 calc R . . C314 C 1.0266(11) 0.7186(4) 0.1742(7) 0.077(3) Uani 1 1 d . . . H31D H 1.0271 0.7107 0.1234 0.093 Uiso 1 1 calc R . . C315 C 1.1206(9) 0.7142(3) 0.2371(7) 0.070(3) Uani 1 1 d . . . H31E H 1.1830 0.7034 0.2285 0.084 Uiso 1 1 calc R . . C316 C 1.1236(8) 0.7256(3) 0.3126(7) 0.061(3) Uani 1 1 d . . . H31F H 1.1884 0.7227 0.3550 0.073 Uiso 1 1 calc R . . C317 C 1.0287(7) 0.7419(3) 0.3275(6) 0.055(3) Uani 1 1 d . . . C318 C 1.0260(7) 0.7543(3) 0.4010(6) 0.042(2) Uani 1 1 d . . . C319 C 1.1314(8) 0.7544(3) 0.4701(6) 0.057(3) Uani 1 1 d . . . C320 C 1.1863(9) 0.7944(4) 0.4889(7) 0.074(3) Uani 1 1 d . . . C321 C 1.1464(11) 0.8326(5) 0.4508(9) 0.108(5) Uani 1 1 d . . . H32B H 1.0783 0.8336 0.4113 0.129 Uiso 1 1 calc R . . C322 C 1.2057(15) 0.8676(4) 0.4710(12) 0.134(6) Uani 1 1 d . . . H32C H 1.1788 0.8935 0.4476 0.160 Uiso 1 1 calc R . . C323 C 1.3088(16) 0.8648(7) 0.5280(13) 0.151(8) Uani 1 1 d . . . H32D H 1.3535 0.8887 0.5360 0.181 Uiso 1 1 calc R . . C324 C 1.3487(12) 0.8305(6) 0.5720(11) 0.123(6) Uani 1 1 d . . . H32E H 1.4123 0.8318 0.6159 0.148 Uiso 1 1 calc R . . C325 C 1.2936(10) 0.7943(5) 0.5506(8) 0.084(4) Uani 1 1 d . . . C326 C 1.3314(8) 0.7561(5) 0.5874(7) 0.091(4) Uani 1 1 d . . . H32F H 1.3977 0.7558 0.6289 0.109 Uiso 1 1 calc R . . C327 C 1.2768(8) 0.7192(4) 0.5661(7) 0.079(4) Uani 1 1 d . . . H32G H 1.3062 0.6944 0.5930 0.095 Uiso 1 1 calc R . . C328 C 1.1795(7) 0.7177(4) 0.5061(6) 0.060(3) Uani 1 1 d . . . N329 N 1.1257(6) 0.6796(3) 0.4795(5) 0.055(2) Uani 1 1 d . . . C330 C 1.1816(8) 0.6477(4) 0.4759(6) 0.064(3) Uani 1 1 d . . . H33B H 1.2571 0.6510 0.4902 0.077 Uiso 1 1 calc R . . C331 C 1.1381(9) 0.6072(3) 0.4516(6) 0.058(3) Uani 1 1 d . . . C332 C 1.2003(10) 0.5707(5) 0.4560(7) 0.089(4) Uani 1 1 d . . . H33C H 1.2761 0.5732 0.4758 0.107 Uiso 1 1 calc R . . C333 C 1.1573(12) 0.5321(5) 0.4333(10) 0.108(5) Uani 1 1 d . . . H33D H 1.2008 0.5082 0.4373 0.129 Uiso 1 1 calc R . . C334 C 1.0495(14) 0.5303(4) 0.4051(9) 0.110(5) Uani 1 1 d . . . H33E H 1.0156 0.5044 0.3879 0.132 Uiso 1 1 calc R . . C335 C 0.9846(9) 0.5669(4) 0.4003(7) 0.071(3) Uani 1 1 d . . . H33F H 0.9088 0.5645 0.3806 0.085 Uiso 1 1 calc R . . N336 N 1.0286(7) 0.6039(3) 0.4230(5) 0.058(2) Uani 1 1 d . . . C409 C 1.0210(9) 0.6420(4) 0.6314(6) 0.064(3) Uani 1 1 d . . . C410 C 1.0868(8) 0.6085(4) 0.6319(6) 0.069(3) Uani 1 1 d . . . H41A H 1.1622 0.6115 0.6539 0.083 Uiso 1 1 calc R . . C411 C 1.0463(10) 0.5727(4) 0.6024(7) 0.080(4) Uani 1 1 d . . . H41B H 1.0933 0.5505 0.6008 0.096 Uiso 1 1 calc R . . C412 C 0.9310(9) 0.5659(3) 0.5719(6) 0.066(3) Uani 1 1 d . . . C413 C 0.8873(11) 0.5256(3) 0.5395(8) 0.083(4) Uani 1 1 d . . . H41C H 0.9335 0.5028 0.5404 0.099 Uiso 1 1 calc R . . C414 C 0.7813(12) 0.5216(3) 0.5085(8) 0.088(4) Uani 1 1 d . . . H41D H 0.7518 0.4955 0.4875 0.106 Uiso 1 1 calc R . . C415 C 0.7133(10) 0.5549(4) 0.5066(7) 0.083(4) Uani 1 1 d . . . H41E H 0.6381 0.5512 0.4844 0.099 Uiso 1 1 calc R . . C416 C 0.7528(9) 0.5933(3) 0.5364(6) 0.065(3) Uani 1 1 d . . . H41F H 0.7040 0.6153 0.5344 0.078 Uiso 1 1 calc R . . C417 C 0.8623(8) 0.6006(3) 0.5691(6) 0.058(3) Uani 1 1 d . . . C418 C 0.9098(8) 0.6411(3) 0.5997(6) 0.057(3) Uani 1 1 d . . . C419 C 0.8410(7) 0.6749(3) 0.6067(7) 0.058(3) Uani 1 1 d . . . C420 C 0.8302(9) 0.6866(4) 0.6795(7) 0.070(3) Uani 1 1 d . . . C421 C 0.8920(10) 0.6670(4) 0.7503(8) 0.100(4) Uani 1 1 d . . . H42B H 0.9414 0.6461 0.7473 0.120 Uiso 1 1 calc R . . C422 C 0.8848(16) 0.6761(7) 0.8197(11) 0.172(8) Uani 1 1 d . . . H42C H 0.9209 0.6598 0.8645 0.207 Uiso 1 1 calc R . . C423 C 0.822(2) 0.7106(7) 0.8257(11) 0.167(8) Uani 1 1 d . . . H42D H 0.8233 0.7200 0.8761 0.200 Uiso 1 1 calc R . . C424 C 0.7571(12) 0.7315(5) 0.7581(10) 0.108(5) Uani 1 1 d . . . H42E H 0.7103 0.7533 0.7618 0.130 Uiso 1 1 calc R . . C425 C 0.7647(10) 0.7188(4) 0.6848(8) 0.082(3) Uani 1 1 d . . . C426 C 0.7008(9) 0.7393(4) 0.6162(9) 0.079(3) Uani 1 1 d . . . H42F H 0.6529 0.7606 0.6201 0.094 Uiso 1 1 calc R . . C427 C 0.7078(8) 0.7282(3) 0.5423(7) 0.068(3) Uani 1 1 d . . . H42G H 0.6676 0.7427 0.4963 0.082 Uiso 1 1 calc R . . C428 C 0.7778(7) 0.6940(3) 0.5378(7) 0.054(3) Uani 1 1 d . . . N429 N 0.7873(6) 0.6834(2) 0.4629(6) 0.055(2) Uani 1 1 d . . . C430 C 0.7040(8) 0.6825(3) 0.4034(7) 0.061(3) Uani 1 1 d . . . H43B H 0.6370 0.6889 0.4099 0.073 Uiso 1 1 calc R . . C431 C 0.7068(8) 0.6723(3) 0.3285(7) 0.062(3) Uani 1 1 d . . . C432 C 0.6139(8) 0.6729(5) 0.2586(8) 0.099(4) Uani 1 1 d . . . H43C H 0.5448 0.6786 0.2621 0.119 Uiso 1 1 calc R . . C433 C 0.6268(10) 0.6653(4) 0.1886(8) 0.098(4) Uani 1 1 d . . . H43D H 0.5667 0.6674 0.1423 0.117 Uiso 1 1 calc R . . C434 C 0.7239(12) 0.6545(4) 0.1820(9) 0.110(5) Uani 1 1 d . . . H43E H 0.7316 0.6468 0.1330 0.131 Uiso 1 1 calc R . . C435 C 0.8109(9) 0.6554(3) 0.2506(9) 0.079(4) Uani 1 1 d . . . H43F H 0.8799 0.6503 0.2465 0.094 Uiso 1 1 calc R . . N436 N 0.8041(6) 0.6629(3) 0.3205(5) 0.060(2) Uani 1 1 d . . . P1 P 0.6620(3) 0.77938(14) 0.9883(3) 0.1061(14) Uani 1 1 d . . . F11 F 0.6630(11) 0.7553(6) 1.0581(9) 0.314(11) Uani 1 1 d . . . F12 F 0.6676(15) 0.8009(4) 0.9155(10) 0.301(9) Uani 1 1 d . . . F13 F 0.7192(8) 0.8141(3) 1.0442(8) 0.216(6) Uani 1 1 d . . . F14 F 0.6097(7) 0.7458(4) 0.9321(8) 0.221(6) Uani 1 1 d . . . F15 F 0.5510(8) 0.8001(4) 0.9771(8) 0.249(8) Uani 1 1 d . . . F16 F 0.7735(7) 0.7603(3) 0.9974(6) 0.174(4) Uani 1 1 d . . . P2 P 0.4345(3) 0.46796(13) 0.3771(3) 0.0979(13) Uani 1 1 d . . . F21 F 0.5524(7) 0.4757(4) 0.4181(8) 0.230(6) Uani 1 1 d . . . F22 F 0.3139(6) 0.4605(3) 0.3395(8) 0.229(7) Uani 1 1 d . . . F23 F 0.4271(10) 0.5016(4) 0.3164(9) 0.251(7) Uani 1 1 d . . . F24 F 0.4330(12) 0.4361(5) 0.4394(9) 0.275(8) Uani 1 1 d . . . F25 F 0.4147(14) 0.5022(5) 0.4292(12) 0.300(9) Uani 1 1 d . . . F26 F 0.4556(10) 0.4316(5) 0.3318(10) 0.291(9) Uani 1 1 d . . . P3 P 0.8458(3) 0.92791(14) 0.3765(2) 0.1004(12) Uani 1 1 d . . . F31 F 0.8797(10) 0.8834(3) 0.3583(9) 0.224(6) Uani 1 1 d . . . F32 F 0.8120(14) 0.9712(4) 0.3824(9) 0.272(8) Uani 1 1 d . . . F33 F 0.7468(7) 0.9102(4) 0.3914(6) 0.189(4) Uani 1 1 d . . . F34 F 0.9439(8) 0.9467(3) 0.3584(7) 0.196(5) Uani 1 1 d . . . F35 F 0.9062(10) 0.9257(6) 0.4625(6) 0.269(8) Uani 1 1 d . . . F36 F 0.7879(8) 0.9307(4) 0.2866(6) 0.187(4) Uani 1 1 d . . . P4 P 1.2873(3) 0.64914(15) 0.0830(3) 0.1164(15) Uani 1 1 d . . . F41 F 1.3746(8) 0.6431(5) 0.1605(7) 0.231(6) Uani 1 1 d . . . F42 F 1.2053(11) 0.6604(3) 0.0053(7) 0.252(8) Uani 1 1 d . . . F43 F 1.3011(15) 0.6953(4) 0.1027(11) 0.309(9) Uani 1 1 d . . . F44 F 1.2642(9) 0.6050(4) 0.0641(8) 0.212(5) Uani 1 1 d . . . F45 F 1.3701(10) 0.6466(5) 0.0451(7) 0.237(7) Uani 1 1 d . . . F46 F 1.2021(8) 0.6494(4) 0.1253(9) 0.223(6) Uani 1 1 d . . . C011 C 0.7099(11) 0.9236(7) 1.0150(15) 0.143(7) Uani 1 1 d G . . H01A H 0.7169 0.9007 1.0495 0.172 Uiso 1 1 calc R . . C012 C 0.6800(9) 0.9172(5) 0.9344(18) 0.137(7) Uani 1 1 d G . . H01B H 0.6665 0.8899 0.9138 0.164 Uiso 1 1 calc R . . C013 C 0.6697(8) 0.9508(10) 0.8840(7) 0.190(13) Uani 1 1 d G . . H01C H 0.6493 0.9464 0.8289 0.227 Uiso 1 1 calc R . . C014 C 0.6894(11) 0.9908(7) 0.9141(17) 0.223(17) Uani 1 1 d G . . H01D H 0.6824 1.0138 0.8797 0.267 Uiso 1 1 calc R . . C015 C 0.7193(10) 0.9973(5) 0.9948(19) 0.189(13) Uani 1 1 d G . . H01E H 0.7327 1.0246 1.0154 0.227 Uiso 1 1 calc R . . C016 C 0.7295(8) 0.9637(10) 1.0452(8) 0.194(11) Uani 1 1 d G . . H01F H 0.7500 0.9681 1.1003 0.233 Uiso 1 1 calc R . . C021 C 1.4791(8) 0.6599(9) 0.5061(6) 0.135(7) Uani 1 1 d G . . H02A H 1.5072 0.6646 0.5612 0.162 Uiso 1 1 calc R . . C022 C 1.4426(12) 0.6932(4) 0.4554(16) 0.132(7) Uani 1 1 d G . . H02B H 1.4459 0.7206 0.4757 0.159 Uiso 1 1 calc R . . C023 C 1.4014(9) 0.6864(7) 0.3749(14) 0.181(11) Uani 1 1 d G . . H02C H 1.3765 0.7092 0.3402 0.218 Uiso 1 1 calc R . . C024 C 1.3967(9) 0.6464(10) 0.3452(7) 0.155(10) Uani 1 1 d G . . H02D H 1.3686 0.6417 0.2902 0.186 Uiso 1 1 calc R . . C025 C 1.4332(13) 0.6131(5) 0.3960(18) 0.159(9) Uani 1 1 d G . . H02E H 1.4299 0.5857 0.3756 0.191 Uiso 0.50 1 calc PR . . C026 C 1.4743(10) 0.6199(6) 0.4764(16) 0.165(9) Uani 1 1 d G . . H02F H 1.4992 0.5971 0.5111 0.198 Uiso 1 1 calc R . . C031 C 1.2366(11) 0.5904(4) 0.8677(8) 0.059(6) Uiso 0.50 1 d PG . . H03A H 1.2812 0.6113 0.8990 0.071 Uiso 0.50 1 calc PR . . C032 C 1.1280(11) 0.5896(4) 0.8591(9) 0.078(7) Uiso 0.50 1 d PG . . H03B H 1.0983 0.6099 0.8845 0.094 Uiso 0.50 1 calc PR . . C033 C 1.0627(9) 0.5590(5) 0.8133(10) 0.095(8) Uiso 0.50 1 d PG . . H03C H 0.9884 0.5585 0.8074 0.114 Uiso 0.50 1 calc PR . . C034 C 1.1061(14) 0.5293(5) 0.7761(10) 0.109(9) Uiso 0.50 1 d PG . . H03D H 1.0615 0.5085 0.7448 0.130 Uiso 0.50 1 calc PR . . C035 C 1.2147(14) 0.5302(5) 0.7847(10) 0.120(10) Uiso 0.50 1 d PG . . H03E H 1.2444 0.5099 0.7593 0.144 Uiso 0.50 1 calc PR . . C036 C 1.2800(10) 0.5607(5) 0.8305(10) 0.117(9) Uiso 0.50 1 d PG . . H03F H 1.3543 0.5613 0.8364 0.140 Uiso 0.50 1 calc PR . . C041 C 0.5951(11) 0.6380(5) 0.7305(10) 0.095(8) Uiso 0.50 1 d PG . . H04A H 0.6587 0.6542 0.7462 0.114 Uiso 0.50 1 calc PR . . C042 C 0.5055(15) 0.6509(4) 0.7492(9) 0.108(9) Uiso 0.50 1 d PG . . H04B H 0.5078 0.6759 0.7777 0.129 Uiso 0.50 1 calc PR . . C043 C 0.4125(12) 0.6271(6) 0.7262(11) 0.132(11) Uiso 0.50 1 d PG . . H04C H 0.3513 0.6359 0.7390 0.158 Uiso 0.50 1 calc PR . . C044 C 0.4092(12) 0.5905(5) 0.6845(10) 0.092(7) Uiso 0.50 1 d PG . . H04D H 0.3456 0.5743 0.6687 0.111 Uiso 0.50 1 calc PR . . C045 C 0.4988(15) 0.5776(4) 0.6658(10) 0.113(9) Uiso 0.50 1 d PG . . H04E H 0.4965 0.5526 0.6372 0.136 Uiso 0.50 1 calc PR . . C046 C 0.5918(12) 0.6014(6) 0.6888(11) 0.154(12) Uiso 0.50 1 d PG . . H04F H 0.6530 0.5926 0.6760 0.185 Uiso 0.50 1 calc PR . . C051 C 0.530(2) 0.7712(8) 0.3025(16) 0.047(9) Uiso 0.25 1 d PG . . H05A H 0.5773 0.7584 0.2790 0.056 Uiso 0.25 1 calc PR . . C052 C 0.5701(16) 0.7886(9) 0.3769(16) 0.088(14) Uiso 0.25 1 d PG . . H05B H 0.6448 0.7877 0.4044 0.106 Uiso 0.25 1 calc PR . . C053 C 0.501(2) 0.8073(9) 0.4112(13) 0.080(14) Uiso 0.25 1 d PG . . H05C H 0.5284 0.8192 0.4621 0.096 Uiso 0.25 1 calc PR . . C054 C 0.392(2) 0.8086(8) 0.3710(17) 0.093(15) Uiso 0.25 1 d PG . . H05D H 0.3444 0.8214 0.3945 0.112 Uiso 0.25 1 calc PR . . C055 C 0.3515(15) 0.7912(9) 0.2966(17) 0.055(10) Uiso 0.25 1 d PG . . H05E H 0.2768 0.7921 0.2691 0.066 Uiso 0.25 1 calc PR . . C056 C 0.421(2) 0.7725(9) 0.2623(13) 0.15(2) Uiso 0.25 1 d PG . . H05F H 0.3933 0.7606 0.2114 0.178 Uiso 0.25 1 calc PR . . 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 0.0437(4) 0.0724(6) 0.0724(6) -0.0036(5) 0.0110(4) 0.0105(4) Ag2 0.0636(5) 0.0791(6) 0.0826(7) -0.0018(5) 0.0331(5) -0.0104(5) Ag3 0.0393(4) 0.0723(6) 0.0783(6) 0.0018(5) 0.0163(4) 0.0062(4) Ag4 0.0702(6) 0.0704(6) 0.0722(7) 0.0011(5) 0.0170(5) 0.0077(5) N11 0.060(6) 0.065(6) 0.062(7) 0.011(5) 0.021(5) 0.003(4) C12 0.129(11) 0.059(8) 0.065(10) -0.003(7) 0.031(8) -0.014(7) C13 0.157(15) 0.108(11) 0.077(11) -0.022(9) 0.081(12) -0.011(10) C14 0.086(11) 0.132(13) 0.112(14) -0.012(11) 0.052(10) 0.007(9) C15 0.059(8) 0.097(9) 0.098(11) -0.019(8) 0.039(7) -0.004(6) C16 0.042(6) 0.047(6) 0.091(9) -0.003(6) 0.035(6) 0.001(5) C17 0.053(6) 0.074(7) 0.051(8) -0.002(6) 0.023(6) 0.010(5) N18 0.052(5) 0.064(6) 0.055(6) 0.000(4) 0.018(5) 0.000(4) C19 0.047(6) 0.059(7) 0.038(7) 0.006(5) 0.010(5) 0.009(5) N21 0.047(5) 0.053(6) 0.082(7) -0.007(5) 0.005(4) 0.007(4) C22 0.062(8) 0.085(10) 0.090(10) -0.001(8) -0.001(7) 0.034(7) C23 0.085(10) 0.081(9) 0.106(11) -0.016(8) 0.017(8) -0.012(9) C24 0.087(10) 0.116(12) 0.088(10) -0.028(9) 0.020(8) -0.055(10) C25 0.058(8) 0.069(8) 0.106(10) -0.006(7) 0.001(7) -0.017(6) C26 0.042(7) 0.069(8) 0.069(8) -0.006(6) 0.005(5) -0.003(6) C27 0.039(6) 0.067(8) 0.078(8) -0.001(6) 0.010(5) -0.008(6) N28 0.042(5) 0.051(5) 0.076(7) -0.006(5) 0.014(4) 0.007(4) C29 0.035(5) 0.062(8) 0.059(7) 0.003(6) 0.012(5) 0.016(5) C110 0.041(6) 0.093(9) 0.084(10) -0.009(7) -0.006(6) 0.007(6) C111 0.066(8) 0.127(12) 0.078(11) -0.004(9) -0.016(8) -0.003(8) C112 0.095(11) 0.099(10) 0.085(12) 0.012(9) 0.001(9) 0.019(9) C113 0.159(18) 0.196(19) 0.065(13) -0.022(13) -0.047(12) 0.032(15) C114 0.20(2) 0.20(2) 0.079(14) -0.014(13) 0.066(15) 0.010(17) C115 0.146(15) 0.22(2) 0.089(14) -0.020(13) 0.032(11) -0.070(14) C116 0.125(12) 0.124(12) 0.063(10) -0.004(9) 0.014(10) 0.008(9) C117 0.081(10) 0.139(12) 0.065(10) 0.018(9) 0.020(8) 0.028(9) C118 0.092(9) 0.062(7) 0.034(7) 0.016(5) 0.016(6) 0.017(6) C119 0.083(8) 0.052(7) 0.038(6) -0.008(5) 0.024(6) -0.005(6) C120 0.094(10) 0.076(9) 0.053(8) 0.001(6) 0.046(7) 0.006(8) C121 0.109(10) 0.059(8) 0.057(8) 0.003(6) 0.033(6) 0.035(7) C122 0.129(13) 0.079(11) 0.090(11) 0.014(8) 0.034(10) 0.021(9) C123 0.165(15) 0.082(12) 0.076(10) 0.037(9) 0.057(10) 0.026(12) C124 0.162(15) 0.060(9) 0.085(10) -0.006(8) 0.070(10) -0.033(9) C125 0.085(9) 0.092(10) 0.054(8) 0.000(7) 0.027(7) -0.023(8) C126 0.066(9) 0.077(10) 0.139(13) -0.030(9) 0.033(8) -0.024(7) C127 0.060(7) 0.086(9) 0.081(9) -0.027(7) 0.035(6) -0.026(6) C128 0.055(7) 0.064(8) 0.078(8) -0.005(6) 0.034(6) -0.008(6) N129 0.053(5) 0.058(6) 0.072(6) 0.002(5) 0.038(5) -0.004(4) C130 0.075(8) 0.066(8) 0.070(9) -0.019(6) 0.033(6) -0.024(6) C131 0.056(7) 0.082(9) 0.072(8) 0.006(7) 0.036(6) 0.000(6) C132 0.128(11) 0.083(10) 0.120(12) -0.012(8) 0.088(9) -0.003(8) C133 0.128(14) 0.132(16) 0.191(18) -0.018(14) 0.102(13) -0.011(11) C134 0.170(17) 0.109(14) 0.146(16) -0.012(11) 0.096(13) 0.059(12) C135 0.143(13) 0.050(9) 0.154(15) -0.012(9) 0.056(11) -0.014(8) N136 0.093(7) 0.082(8) 0.075(7) 0.002(6) 0.044(6) 0.005(6) C210 0.054(7) 0.068(8) 0.079(8) 0.002(6) 0.021(6) 0.000(5) C211 0.076(8) 0.066(8) 0.094(10) 0.002(7) 0.036(7) 0.014(7) C212 0.077(8) 0.044(7) 0.082(9) -0.005(6) 0.031(7) 0.008(6) C213 0.109(11) 0.071(10) 0.130(13) -0.003(9) 0.036(9) -0.003(8) C214 0.221(19) 0.050(9) 0.149(15) -0.019(9) 0.105(14) 0.016(11) C215 0.148(14) 0.067(10) 0.171(16) -0.041(10) 0.096(12) -0.045(9) C216 0.100(9) 0.038(7) 0.115(11) -0.008(7) 0.045(8) -0.023(6) C217 0.074(8) 0.058(8) 0.065(8) 0.003(6) 0.015(6) 0.002(6) C218 0.060(7) 0.047(7) 0.059(7) 0.003(5) 0.020(5) 0.000(5) C219 0.051(6) 0.045(6) 0.060(8) 0.010(5) 0.027(5) 0.010(5) C220 0.085(8) 0.040(6) 0.054(8) 0.001(5) 0.031(7) 0.003(5) C221 0.072(8) 0.055(7) 0.081(10) 0.013(6) 0.016(7) 0.033(6) C222 0.090(9) 0.069(8) 0.054(8) 0.007(7) 0.020(7) 0.015(7) C223 0.120(12) 0.108(11) 0.065(9) 0.024(8) 0.035(9) 0.024(9) C224 0.154(14) 0.094(10) 0.080(11) 0.003(8) 0.085(10) 0.006(9) C225 0.081(8) 0.066(7) 0.065(8) 0.006(7) 0.044(7) -0.011(6) C226 0.069(9) 0.120(11) 0.125(13) 0.004(10) 0.052(9) 0.010(8) C227 0.039(6) 0.109(9) 0.065(8) -0.005(8) 0.018(6) -0.019(6) C228 0.053(7) 0.059(7) 0.056(8) -0.007(6) 0.022(6) -0.004(5) N229 0.061(6) 0.076(6) 0.079(8) 0.007(5) 0.021(5) -0.012(5) C230 0.076(9) 0.083(9) 0.080(10) -0.006(7) 0.017(7) -0.030(7) C231 0.088(10) 0.106(11) 0.091(12) 0.004(9) 0.012(9) -0.037(8) C232 0.067(9) 0.122(11) 0.103(12) -0.022(9) 0.003(8) -0.043(7) C233 0.096(12) 0.188(18) 0.100(16) -0.010(13) 0.014(11) -0.034(11) C234 0.137(16) 0.194(18) 0.086(14) 0.003(13) -0.041(13) -0.039(13) C235 0.142(15) 0.191(17) 0.054(10) 0.018(10) 0.018(10) -0.013(12) N236 0.080(7) 0.101(8) 0.073(8) -0.007(6) 0.001(6) -0.008(6) N31 0.063(6) 0.059(6) 0.082(8) -0.014(6) 0.029(6) -0.005(4) C32 0.095(9) 0.065(8) 0.099(11) -0.026(7) 0.057(8) -0.005(7) C33 0.098(11) 0.115(13) 0.106(13) -0.039(11) 0.048(10) -0.034(9) C34 0.075(9) 0.086(10) 0.150(15) -0.052(11) 0.064(10) -0.002(7) C35 0.081(9) 0.059(8) 0.149(14) -0.015(8) 0.052(9) -0.003(7) C36 0.066(8) 0.060(8) 0.097(11) -0.005(8) 0.030(8) -0.020(6) C37 0.059(7) 0.059(8) 0.089(10) 0.010(7) 0.025(7) -0.001(6) N38 0.046(5) 0.042(5) 0.083(7) -0.004(5) 0.028(5) 0.002(4) C39 0.039(6) 0.039(6) 0.077(8) 0.001(6) 0.015(6) -0.003(5) N41 0.062(6) 0.108(9) 0.097(9) -0.045(7) 0.027(6) -0.018(6) C42 0.087(10) 0.134(13) 0.101(12) -0.051(10) 0.041(9) -0.046(10) C43 0.13(2) 0.107(15) 0.20(2) -0.065(15) 0.049(17) 0.001(12) C44 0.058(11) 0.24(3) 0.21(2) -0.17(2) 0.011(12) -0.044(14) C45 0.115(12) 0.184(17) 0.122(14) -0.047(12) -0.027(11) 0.084(12) C46 0.063(9) 0.145(14) 0.090(11) -0.016(10) -0.009(8) 0.039(9) C47 0.067(8) 0.089(10) 0.060(8) -0.006(7) -0.007(7) 0.001(7) N48 0.056(5) 0.071(6) 0.050(6) -0.001(5) 0.007(5) 0.009(4) C310 0.044(6) 0.058(7) 0.073(8) 0.000(6) 0.015(6) 0.015(5) C311 0.068(8) 0.065(7) 0.065(9) 0.010(6) 0.023(6) 0.009(6) C312 0.048(6) 0.056(6) 0.056(7) 0.019(6) -0.001(5) -0.010(5) C313 0.094(9) 0.073(9) 0.062(9) -0.001(7) 0.016(7) -0.007(7) C314 0.089(9) 0.088(9) 0.062(9) -0.024(7) 0.033(8) -0.010(7) C315 0.080(8) 0.072(8) 0.069(9) -0.025(7) 0.041(7) -0.016(6) C316 0.048(6) 0.061(7) 0.075(9) -0.002(6) 0.021(6) -0.011(5) C317 0.050(6) 0.054(6) 0.060(7) 0.010(6) 0.016(5) -0.008(5) C318 0.031(5) 0.047(6) 0.048(7) 0.007(5) 0.013(5) -0.011(4) C319 0.059(7) 0.073(8) 0.052(7) -0.014(6) 0.037(6) -0.016(6) C320 0.057(8) 0.086(10) 0.090(10) -0.018(8) 0.038(7) -0.016(7) C321 0.107(11) 0.090(11) 0.142(14) -0.018(10) 0.063(10) -0.034(9) C322 0.151(15) 0.050(9) 0.24(2) -0.046(11) 0.122(15) -0.035(10) C323 0.106(15) 0.150(19) 0.20(2) -0.085(16) 0.057(14) -0.095(14) C324 0.090(11) 0.131(15) 0.133(16) -0.060(13) 0.015(10) -0.032(12) C325 0.069(9) 0.094(10) 0.094(10) -0.046(9) 0.033(8) -0.025(8) C326 0.038(7) 0.152(14) 0.073(9) -0.047(10) 0.002(6) -0.011(8) C327 0.041(6) 0.130(11) 0.068(8) -0.031(8) 0.019(6) -0.002(7) C328 0.032(6) 0.092(9) 0.053(7) -0.008(6) 0.007(5) 0.006(6) N329 0.049(5) 0.057(6) 0.058(6) 0.001(5) 0.017(4) 0.003(5) C330 0.044(6) 0.080(9) 0.069(8) 0.002(7) 0.017(5) 0.001(6) C331 0.068(8) 0.051(7) 0.064(8) 0.007(6) 0.035(6) 0.009(6) C332 0.083(9) 0.115(12) 0.083(9) 0.014(9) 0.045(7) 0.033(9) C333 0.085(11) 0.072(10) 0.172(16) 0.003(10) 0.049(10) 0.007(8) C334 0.143(14) 0.052(9) 0.137(13) -0.024(8) 0.049(11) -0.009(9) C335 0.079(8) 0.060(8) 0.092(9) -0.004(7) 0.053(7) -0.015(7) N336 0.059(6) 0.063(6) 0.057(6) 0.002(5) 0.024(4) 0.000(5) C409 0.063(8) 0.074(8) 0.061(8) -0.016(6) 0.030(6) 0.002(7) C410 0.056(7) 0.080(9) 0.065(8) -0.004(7) 0.008(6) 0.019(7) C411 0.086(10) 0.077(9) 0.077(9) 0.018(7) 0.026(7) 0.041(7) C412 0.062(8) 0.068(8) 0.062(8) 0.013(6) 0.011(6) -0.011(6) C413 0.092(10) 0.051(8) 0.119(11) -0.011(7) 0.052(8) 0.004(7) C414 0.108(11) 0.042(7) 0.133(12) 0.008(7) 0.066(10) 0.008(8) C415 0.097(9) 0.104(11) 0.063(8) -0.009(7) 0.047(7) -0.023(9) C416 0.072(8) 0.057(8) 0.084(9) 0.005(6) 0.050(7) -0.005(6) C417 0.050(7) 0.073(8) 0.064(7) 0.012(6) 0.036(6) 0.021(6) C418 0.058(7) 0.067(8) 0.053(7) 0.000(6) 0.025(5) -0.001(6) C419 0.056(6) 0.061(7) 0.062(8) -0.004(6) 0.027(6) -0.004(5) C420 0.069(7) 0.077(9) 0.070(9) -0.005(7) 0.032(7) 0.017(6) C421 0.126(11) 0.121(11) 0.073(10) 0.018(9) 0.058(8) 0.038(9) C422 0.27(2) 0.175(19) 0.125(17) -0.005(14) 0.135(16) 0.048(17) C423 0.29(3) 0.166(19) 0.080(14) -0.003(13) 0.112(16) -0.035(18) C424 0.137(12) 0.122(13) 0.101(12) -0.023(10) 0.087(10) -0.002(9) C425 0.089(9) 0.094(10) 0.073(10) -0.017(8) 0.039(8) -0.017(8) C426 0.061(7) 0.081(8) 0.113(11) -0.013(9) 0.055(8) -0.007(6) C427 0.058(7) 0.062(8) 0.088(10) 0.007(6) 0.026(6) 0.001(5) C428 0.051(7) 0.055(7) 0.068(9) -0.018(6) 0.036(6) -0.007(5) N429 0.039(5) 0.049(5) 0.076(7) 0.007(4) 0.019(5) -0.003(4) C430 0.046(6) 0.080(8) 0.070(8) -0.009(6) 0.039(6) 0.006(5) C431 0.051(6) 0.063(7) 0.079(9) 0.000(7) 0.031(6) -0.007(6) C432 0.040(6) 0.176(13) 0.078(9) 0.001(10) 0.013(6) -0.015(8) C433 0.077(9) 0.139(12) 0.067(10) -0.013(9) 0.009(7) -0.008(9) C434 0.092(11) 0.138(13) 0.104(12) -0.013(9) 0.039(10) -0.027(9) C435 0.057(7) 0.069(8) 0.112(11) -0.023(8) 0.030(8) -0.012(6) N436 0.068(6) 0.063(6) 0.063(6) -0.013(5) 0.038(5) -0.007(4) P1 0.091(3) 0.093(3) 0.106(3) -0.015(3) -0.008(2) 0.018(2) F11 0.237(14) 0.51(3) 0.208(14) 0.173(18) 0.091(11) -0.052(16) F12 0.43(3) 0.178(13) 0.254(18) 0.094(13) 0.050(17) 0.100(14) F13 0.176(10) 0.143(8) 0.277(15) -0.087(9) -0.001(9) -0.011(7) F14 0.127(7) 0.179(10) 0.281(14) -0.130(11) -0.040(8) 0.017(7) F15 0.114(8) 0.264(13) 0.295(15) -0.160(12) -0.039(8) 0.087(8) F16 0.111(7) 0.232(11) 0.182(9) -0.008(8) 0.052(6) 0.048(7) P2 0.076(3) 0.080(3) 0.139(4) 0.007(3) 0.036(2) 0.0007(19) F21 0.083(7) 0.219(12) 0.346(17) -0.045(11) 0.010(8) -0.018(7) F22 0.079(6) 0.154(8) 0.385(18) 0.099(10) -0.023(8) -0.021(6) F23 0.242(13) 0.218(13) 0.249(14) 0.126(12) 0.017(11) -0.072(10) F24 0.280(17) 0.285(18) 0.228(15) 0.118(14) 0.035(12) -0.055(13) F25 0.349(19) 0.212(14) 0.40(2) -0.148(17) 0.205(17) 0.007(13) F26 0.228(13) 0.35(2) 0.292(18) -0.202(16) 0.076(12) 0.047(12) P3 0.095(3) 0.097(3) 0.095(3) 0.001(2) 0.011(2) -0.005(2) F31 0.240(12) 0.134(9) 0.328(18) 0.057(10) 0.132(12) 0.053(8) F32 0.47(2) 0.132(9) 0.317(19) 0.026(10) 0.276(18) 0.052(12) F33 0.112(7) 0.297(13) 0.182(9) -0.036(9) 0.078(6) -0.067(8) F34 0.162(9) 0.201(10) 0.227(12) 0.001(9) 0.066(8) -0.092(8) F35 0.234(13) 0.45(2) 0.074(7) -0.005(11) -0.017(7) -0.078(14) F36 0.193(9) 0.226(11) 0.114(8) 0.034(8) 0.009(7) -0.052(8) P4 0.071(3) 0.104(4) 0.162(5) -0.003(3) 0.020(3) -0.008(2) F41 0.121(8) 0.377(19) 0.150(10) -0.023(10) -0.021(7) -0.003(9) F42 0.281(14) 0.177(11) 0.186(11) -0.019(9) -0.082(11) 0.090(10) F43 0.38(2) 0.137(11) 0.34(2) -0.028(12) 0.020(18) -0.004(13) F44 0.195(10) 0.131(9) 0.279(15) -0.021(9) 0.030(9) -0.001(8) F45 0.181(11) 0.41(2) 0.144(10) -0.028(11) 0.083(9) -0.096(12) F46 0.138(8) 0.252(14) 0.312(17) -0.102(12) 0.120(10) -0.020(8) C011 0.101(13) 0.16(2) 0.18(2) 0.061(16) 0.068(14) 0.029(13) C012 0.050(9) 0.17(2) 0.20(2) -0.02(2) 0.059(12) 0.003(11) C013 0.076(12) 0.31(4) 0.20(2) 0.13(3) 0.073(12) 0.088(19) C014 0.118(17) 0.15(2) 0.45(6) 0.08(2) 0.15(3) 0.051(17) C015 0.106(15) 0.13(2) 0.36(4) 0.00(2) 0.12(2) -0.009(14) C016 0.065(11) 0.153(18) 0.38(4) 0.02(3) 0.089(15) 0.021(14) C021 0.062(9) 0.21(2) 0.153(16) 0.00(2) 0.055(9) -0.013(13) C022 0.086(13) 0.107(15) 0.23(2) -0.040(17) 0.090(15) -0.034(11) C023 0.040(10) 0.29(4) 0.23(3) 0.04(2) 0.061(15) 0.001(14) C024 0.086(13) 0.27(3) 0.118(16) -0.04(2) 0.044(11) -0.029(18) C025 0.076(12) 0.28(3) 0.149(18) -0.07(2) 0.068(12) -0.047(15) C026 0.108(14) 0.19(2) 0.22(3) -0.060(18) 0.085(17) -0.003(13) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Ag1 N18 2.317(8) . y Ag1 N28 2.319(7) . y Ag1 N11 2.429(9) . y Ag1 N21 2.433(8) . y Ag2 N229 2.311(9) . y Ag2 N129 2.318(8) . y Ag2 N136 2.403(9) . y Ag2 N236 2.452(10) . y Ag3 N329 2.282(8) . y Ag3 N429 2.283(8) . y Ag3 N436 2.378(8) . y Ag3 N336 2.423(8) . y Ag4 N38 2.280(8) . y Ag4 N48 2.312(8) . y Ag4 N41 2.374(10) . y Ag4 N31 2.419(9) . y N11 C16 1.351(11) . - N11 C12 1.381(14) . - C12 C13 1.413(17) . - C13 C14 1.309(18) . - C14 C15 1.353(17) . - C15 C16 1.367(14) . - C16 C17 1.454(14) . - C17 N18 1.292(11) . - N18 C19 1.380(11) . - C19 C110 1.395(13) . - C19 C118 1.408(14) . - N21 C22 1.309(13) . - N21 C26 1.357(12) . - C22 C23 1.388(16) . - C23 C24 1.317(16) . - C24 C25 1.450(17) . - C25 C26 1.364(13) . - C26 C27 1.453(13) . - C27 N28 1.254(11) . - N28 C29 1.401(11) . - C29 C218 1.396(13) . - C29 C210 1.428(13) . - C110 C111 1.391(15) . - C111 C112 1.428(17) . - C112 C117 1.400(17) . - C112 C113 1.51(2) . - C113 C114 1.32(2) . - C114 C115 1.39(2) . - C115 C116 1.308(19) . - C116 C117 1.432(18) . - C117 C118 1.430(16) . - C118 C119 1.487(14) . - C119 C128 1.363(13) . - C119 C120 1.473(14) . - C120 C121 1.376(14) . - C120 C125 1.424(15) . - C121 C122 1.390(16) . - C122 C123 1.334(17) . - C123 C124 1.385(17) . - C124 C125 1.452(16) . - C125 C126 1.396(15) . - C126 C127 1.365(14) . - C127 C128 1.376(13) . - C128 N129 1.405(12) . - N129 C130 1.227(12) . - C130 C131 1.486(14) . - C131 N136 1.334(12) . - C131 C132 1.355(14) . - C132 C133 1.465(18) . - C133 C134 1.331(19) . - C134 C135 1.341(18) . - C135 N136 1.390(15) . - C210 C211 1.360(13) . - C211 C212 1.414(14) . - C212 C213 1.392(15) . - C212 C217 1.461(14) . - C213 C214 1.381(18) . - C214 C215 1.381(18) . - C215 C216 1.371(16) . - C216 C217 1.389(14) . - C217 C218 1.438(13) . - C218 C219 1.499(13) . - C219 C228 1.419(13) . - C219 C220 1.424(13) . - C220 C225 1.412(13) . - C220 C221 1.419(13) . - C221 C222 1.363(14) . - C222 C223 1.333(15) . - C223 C224 1.413(17) . - C224 C225 1.409(15) . - C225 C226 1.432(15) . - C226 C227 1.362(15) . - C227 C228 1.371(13) . - C228 N229 1.406(12) . - N229 C230 1.303(12) . - C230 C231 1.464(17) . - C231 C232 1.370(16) . - C231 N236 1.357(15) . - C232 C233 1.343(19) . - C233 C234 1.35(2) . - C234 C235 1.357(19) . - C235 N236 1.352(15) . - N31 C36 1.353(14) . - N31 C32 1.363(13) . - C32 C33 1.395(17) . - C33 C34 1.369(17) . - C34 C35 1.420(18) . - C35 C36 1.437(15) . - C36 C37 1.471(16) . - C37 N38 1.248(12) . - N38 C39 1.435(12) . - C39 C318 1.359(12) . - C39 C310 1.440(13) . - N41 C46 1.356(16) . - N41 C42 1.390(15) . - C42 C43 1.31(2) . - C43 C44 1.20(3) . - C44 C45 1.53(3) . - C45 C46 1.456(18) . - C46 C47 1.464(18) . - C47 N48 1.239(12) . - N48 C409 1.431(12) . - C310 C311 1.343(13) . - C311 C312 1.403(13) . - C312 C317 1.452(12) . - C312 C313 1.466(14) . - C313 C314 1.338(14) . - C314 C315 1.391(15) . - C315 C316 1.394(13) . - C316 C317 1.456(13) . - C317 C318 1.392(12) . - C318 C319 1.538(13) . - C319 C328 1.399(13) . - C319 C320 1.461(14) . - C320 C321 1.427(17) . - C320 C325 1.492(16) . - C321 C322 1.352(16) . - C322 C323 1.42(2) . - C323 C324 1.36(2) . - C324 C325 1.363(18) . - C325 C326 1.410(17) . - C326 C327 1.379(16) . - C327 C328 1.388(13) . - C328 N329 1.421(13) . - N329 C330 1.277(11) . - C330 C331 1.436(14) . - C331 N336 1.373(11) . - C331 C332 1.419(14) . - C332 C333 1.373(16) . - C333 C334 1.348(16) . - C334 C335 1.442(16) . - C335 N336 1.333(12) . - C409 C410 1.381(14) . - C409 C418 1.393(13) . - C410 C411 1.311(14) . - C411 C412 1.457(14) . - C412 C417 1.429(13) . - C412 C413 1.463(14) . - C413 C414 1.335(14) . - C414 C415 1.392(15) . - C415 C416 1.380(14) . - C416 C417 1.392(13) . - C417 C418 1.473(14) . - C418 C419 1.449(13) . - C419 C428 1.396(13) . - C419 C420 1.411(14) . - C420 C425 1.372(15) . - C420 C421 1.421(15) . - C421 C422 1.312(18) . - C422 C423 1.41(2) . - C423 C424 1.41(2) . - C424 C425 1.413(16) . - C425 C426 1.413(15) . - C426 C427 1.408(14) . - C427 C428 1.454(13) . - C428 N429 1.432(12) . - N429 C430 1.263(11) . - C430 C431 1.397(13) . - C431 N436 1.369(11) . - C431 C432 1.447(14) . - C432 C433 1.346(15) . - C433 C434 1.366(16) . - C434 C435 1.389(16) . - C435 N436 1.310(13) . - P1 F12 1.504(17) . - P1 F11 1.471(13) . - P1 F14 1.490(9) . - P1 F13 1.530(10) . - P1 F15 1.561(10) . - P1 F16 1.552(9) . - P2 F26 1.501(12) . - P2 F21 1.513(9) . - P2 F23 1.519(12) . - P2 F24 1.524(14) . - P2 F25 1.521(13) . - P2 F22 1.533(8) . - P3 F32 1.478(12) . - P3 F35 1.498(10) . - P3 F33 1.523(9) . - P3 F34 1.552(10) . - P3 F31 1.567(12) . - P3 F36 1.553(10) . - P4 F45 1.461(12) . - P4 F44 1.470(11) . - P4 F41 1.508(11) . - P4 F42 1.511(10) . - P4 F46 1.544(12) . - P4 F43 1.526(14) . - C011 C012 1.3900 . - C011 C016 1.3900 . - C012 C013 1.3900 . - C013 C014 1.3900 . - C014 C015 1.3900 . - C015 C016 1.3900 . - C021 C022 1.3900 . - C021 C026 1.3900 . - C022 C023 1.3900 . - C023 C024 1.3900 . - C024 C025 1.3900 . - C025 C026 1.3900 . - C031 C032 1.3900 . - C031 C036 1.3900 . - C032 C033 1.3900 . - C033 C034 1.3900 . - C034 C035 1.3900 . - C035 C036 1.3900 . - C041 C042 1.3900 . - C041 C046 1.3900 . - C042 C043 1.3900 . - C043 C044 1.3900 . - C044 C045 1.3900 . - C045 C046 1.3900 . - C051 C052 1.3900 . - C051 C056 1.3900 . - C052 C053 1.3900 . - C053 C054 1.3900 . - C054 C055 1.3900 . - C055 C056 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 N18 Ag1 N28 148.9(3) . . y N18 Ag1 N11 71.8(3) . . y N28 Ag1 N11 135.8(3) . . y N18 Ag1 N21 131.2(3) . . y N28 Ag1 N21 71.7(3) . . y N11 Ag1 N21 90.6(3) . . y N229 Ag2 N129 146.3(3) . . y N229 Ag2 N136 136.2(3) . . y N129 Ag2 N136 72.9(4) . . y N229 Ag2 N236 72.3(4) . . y N129 Ag2 N236 132.8(4) . . y N136 Ag2 N236 91.8(4) . . y N329 Ag3 N429 146.7(3) . . y N329 Ag3 N436 136.0(3) . . y N429 Ag3 N436 71.3(3) . . y N329 Ag3 N336 72.6(3) . . y N429 Ag3 N336 132.9(3) . . y N436 Ag3 N336 93.6(3) . . y N38 Ag4 N48 149.5(3) . . y N38 Ag4 N41 132.8(4) . . y N48 Ag4 N41 72.4(4) . . y N38 Ag4 N31 73.1(3) . . y N48 Ag4 N31 129.3(3) . . y N41 Ag4 N31 93.3(3) . . y C16 N11 C12 118.1(10) . . - C16 N11 Ag1 111.9(7) . . y C12 N11 Ag1 129.9(8) . . y N11 C12 C13 120.0(13) . . - C14 C13 C12 119.6(15) . . - C13 C14 C15 120.4(15) . . - C14 C15 C16 121.2(13) . . - N11 C16 C15 120.5(12) . . - N11 C16 C17 118.2(9) . . - C15 C16 C17 121.2(11) . . - N18 C17 C16 122.1(10) . . - C17 N18 C19 118.4(9) . . - C17 N18 Ag1 115.8(7) . . y C19 N18 Ag1 125.7(6) . . y N18 C19 C110 121.3(10) . . - N18 C19 C118 117.8(9) . . - C110 C19 C118 120.7(10) . . - C22 N21 C26 118.5(9) . . - C22 N21 Ag1 129.3(7) . . y C26 N21 Ag1 111.7(7) . . y N21 C22 C23 124.7(11) . . - C24 C23 C22 117.6(13) . . - C23 C24 C25 120.0(11) . . - C26 C25 C24 117.8(11) . . - N21 C26 C25 121.0(11) . . - N21 C26 C27 116.7(9) . . - C25 C26 C27 122.3(10) . . - N28 C27 C26 124.7(10) . . - C27 N28 C29 121.8(8) . . - C27 N28 Ag1 115.0(7) . . y C29 N28 Ag1 123.1(6) . . y C218 C29 N28 120.8(9) . . - C218 C29 C210 120.4(10) . . - N28 C29 C210 118.8(9) . . - C111 C110 C19 120.1(11) . . - C110 C111 C112 121.7(12) . . - C117 C112 C111 117.1(13) . . - C117 C112 C113 118.8(16) . . - C111 C112 C113 124.0(16) . . - C114 C113 C112 119.8(18) . . - C113 C114 C115 119(2) . . - C116 C115 C114 123.9(19) . . - C115 C116 C117 121.9(15) . . - C112 C117 C116 116.2(14) . . - C112 C117 C118 122.1(13) . . - C116 C117 C118 121.5(14) . . - C19 C118 C117 118.2(11) . . - C19 C118 C119 120.2(10) . . - C117 C118 C119 121.7(11) . . - C128 C119 C120 118.1(10) . . - C128 C119 C118 123.3(10) . . - C120 C119 C118 118.3(10) . . - C121 C120 C125 117.7(12) . . - C121 C120 C119 124.4(12) . . - C125 C120 C119 117.9(11) . . - C120 C121 C122 122.1(13) . . - C123 C122 C121 121.4(15) . . - C122 C123 C124 120.4(16) . . - C123 C124 C125 119.6(14) . . - C126 C125 C120 120.1(12) . . - C126 C125 C124 121.4(13) . . - C120 C125 C124 118.5(13) . . - C127 C126 C125 120.2(11) . . - C126 C127 C128 121.2(11) . . - C119 C128 C127 122.4(11) . . - C119 C128 N129 117.1(10) . . - C127 C128 N129 120.5(10) . . - C130 N129 C128 120.8(9) . . - C130 N129 Ag2 113.6(8) . . y C128 N129 Ag2 125.4(7) . . y N129 C130 C131 124.9(10) . . - N136 C131 C132 121.6(12) . . - N136 C131 C130 117.2(10) . . - C132 C131 C130 121.1(11) . . - C131 C132 C133 122.4(13) . . - C134 C133 C132 112.1(15) . . - C133 C134 C135 125.5(17) . . - C134 C135 N136 121.3(14) . . - C131 N136 C135 116.9(11) . . - C131 N136 Ag2 111.2(8) . . y C135 N136 Ag2 131.7(10) . . y C211 C210 C29 122.0(10) . . - C210 C211 C212 119.4(11) . . - C213 C212 C211 119.4(12) . . - C213 C212 C217 119.7(11) . . - C211 C212 C217 120.6(10) . . - C214 C213 C212 117.1(13) . . - C215 C214 C213 123.2(13) . . - C214 C215 C216 121.3(13) . . - C215 C216 C217 118.2(12) . . - C216 C217 C218 121.8(11) . . - C216 C217 C212 120.2(10) . . - C218 C217 C212 118.0(10) . . - C29 C218 C217 119.5(9) . . - C29 C218 C219 119.7(9) . . - C217 C218 C219 120.4(9) . . - C228 C219 C220 117.1(9) . . - C228 C219 C218 119.9(9) . . - C220 C219 C218 123.0(9) . . - C225 C220 C221 116.7(11) . . - C225 C220 C219 121.0(10) . . - C221 C220 C219 122.2(10) . . - C222 C221 C220 121.1(11) . . - C223 C222 C221 123.4(12) . . - C222 C223 C224 118.3(13) . . - C225 C224 C223 120.4(12) . . - C220 C225 C224 120.0(11) . . - C220 C225 C226 117.4(11) . . - C224 C225 C226 122.4(12) . . - C227 C226 C225 122.4(11) . . - C226 C227 C228 119.2(10) . . - C227 C228 N229 119.4(10) . . - C227 C228 C219 122.8(10) . . - N229 C228 C219 117.7(9) . . - C230 N229 C228 119.7(10) . . - C230 N229 Ag2 115.3(9) . . y C228 N229 Ag2 124.8(7) . . y N229 C230 C231 123.0(12) . . - C232 C231 N236 121.4(14) . . - C232 C231 C230 120.0(15) . . - N236 C231 C230 117.9(12) . . - C233 C232 C231 117.4(16) . . - C234 C233 C232 126.9(18) . . - C233 C234 C235 109.9(18) . . - C234 C235 N236 130.0(17) . . - C235 N236 C231 114.3(12) . . - C235 N236 Ag2 133.7(11) . . y C231 N236 Ag2 111.4(9) . . y C36 N31 C32 120.9(11) . . - C36 N31 Ag4 109.6(8) . . y C32 N31 Ag4 128.9(8) . . y N31 C32 C33 121.2(13) . . - C34 C33 C32 117.8(14) . . - C33 C34 C35 124.0(13) . . - C34 C35 C36 114.2(13) . . - N31 C36 C35 121.9(13) . . - N31 C36 C37 118.6(11) . . - C35 C36 C37 119.5(13) . . - N38 C37 C36 122.8(11) . . - C37 N38 C39 120.7(10) . . - C37 N38 Ag4 115.7(8) . . y C39 N38 Ag4 123.5(6) . . y C318 C39 N38 121.3(9) . . - C318 C39 C310 119.1(10) . . - N38 C39 C310 119.3(9) . . - C46 N41 C42 124.1(13) . . - C46 N41 Ag4 111.5(8) . . y C42 N41 Ag4 124.3(11) . . y C43 C42 N41 119.5(17) . . - C44 C43 C42 124(2) . . - C43 C44 C45 123.0(19) . . - C46 C45 C44 113.8(16) . . - N41 C46 C47 118.2(11) . . - N41 C46 C45 115.7(16) . . - C47 C46 C45 126.0(16) . . - N48 C47 C46 122.1(12) . . - C47 N48 C409 118.7(9) . . - C47 N48 Ag4 115.5(8) . . y C409 N48 Ag4 125.7(6) . . y C311 C310 C39 121.7(10) . . - C310 C311 C312 120.1(10) . . - C311 C312 C317 118.6(11) . . - C311 C312 C313 121.5(10) . . - C317 C312 C313 119.9(10) . . - C314 C313 C312 119.2(11) . . - C313 C314 C315 123.3(12) . . - C314 C315 C316 120.3(10) . . - C315 C316 C317 120.9(10) . . - C318 C317 C312 119.5(9) . . - C318 C317 C316 124.1(9) . . - C312 C317 C316 116.4(10) . . - C39 C318 C317 120.9(9) . . - C39 C318 C319 120.3(9) . . - C317 C318 C319 118.5(8) . . - C328 C319 C320 121.2(10) . . - C328 C319 C318 122.0(8) . . - C320 C319 C318 116.2(10) . . - C321 C320 C319 124.8(11) . . - C321 C320 C325 118.3(12) . . - C319 C320 C325 116.9(12) . . - C322 C321 C320 119.8(15) . . - C321 C322 C323 118.7(16) . . - C324 C323 C322 124.9(15) . . - C323 C324 C325 117.3(16) . . - C324 C325 C326 122.5(15) . . - C324 C325 C320 120.1(15) . . - C326 C325 C320 117.3(11) . . - C327 C326 C325 123.2(11) . . - C326 C327 C328 121.0(12) . . - C327 C328 C319 120.1(11) . . - C327 C328 N329 121.9(11) . . - C319 C328 N329 118.1(8) . . - C330 N329 C328 118.6(9) . . - C330 N329 Ag3 114.9(7) . . y C328 N329 Ag3 126.6(6) . . y N329 C330 C331 124.5(9) . . - N336 C331 C332 118.5(11) . . - N336 C331 C330 116.8(9) . . - C332 C331 C330 124.6(11) . . - C333 C332 C331 123.8(12) . . - C334 C333 C332 115.9(13) . . - C333 C334 C335 121.4(12) . . - N336 C335 C334 121.5(11) . . - C335 N336 C331 119.0(9) . . - C335 N336 Ag3 129.7(7) . . y C331 N336 Ag3 110.6(7) . . y C410 C409 C418 124.1(11) . . - C410 C409 N48 119.5(10) . . - C418 C409 N48 116.2(9) . . - C411 C410 C409 120.8(11) . . - C410 C411 C412 121.5(10) . . - C417 C412 C413 121.0(10) . . - C417 C412 C411 118.1(10) . . - C413 C412 C411 120.8(11) . . - C414 C413 C412 118.7(11) . . - C413 C414 C415 120.9(12) . . - C416 C415 C414 121.4(12) . . - C415 C416 C417 121.8(11) . . - C416 C417 C412 116.2(10) . . - C416 C417 C418 124.6(9) . . - C412 C417 C418 119.2(9) . . - C409 C418 C419 123.6(10) . . - C409 C418 C417 116.0(9) . . - C419 C418 C417 119.6(9) . . - C428 C419 C420 119.9(10) . . - C428 C419 C418 117.8(10) . . - C420 C419 C418 122.1(10) . . - C425 C420 C419 121.1(12) . . - C425 C420 C421 117.9(12) . . - C419 C420 C421 120.9(11) . . - C422 C421 C420 123.9(15) . . - C421 C422 C423 118.0(19) . . - C422 C423 C424 121.2(17) . . - C425 C424 C423 117.4(15) . . - C420 C425 C424 121.1(14) . . - C420 C425 C426 120.4(12) . . - C424 C425 C426 118.6(14) . . - C427 C426 C425 120.3(11) . . - C426 C427 C428 118.6(11) . . - C419 C428 N429 121.5(9) . . - C419 C428 C427 119.5(10) . . - N429 C428 C427 118.7(10) . . - C430 N429 C428 119.2(8) . . - C430 N429 Ag3 116.5(7) . . y C428 N429 Ag3 124.3(6) . . y N429 C430 C431 122.5(9) . . - N436 C431 C430 117.8(9) . . - N436 C431 C432 118.2(10) . . - C430 C431 C432 124.0(10) . . - C433 C432 C431 119.0(11) . . - C432 C433 C434 121.9(12) . . - C433 C434 C435 116.5(13) . . - N436 C435 C434 124.4(12) . . - C435 N436 C431 119.7(9) . . - C435 N436 Ag3 128.3(7) . . y C431 N436 Ag3 111.8(7) . . y F12 P1 F11 174.6(11) . . - F12 P1 F14 83.4(9) . . - F11 P1 F14 94.1(10) . . - F12 P1 F13 94.8(9) . . - F11 P1 F13 87.6(9) . . - F14 P1 F13 177.5(9) . . - F12 P1 F15 89.7(9) . . - F11 P1 F15 95.2(10) . . - F14 P1 F15 90.7(5) . . - F13 P1 F15 90.9(6) . . - F12 P1 F16 88.0(8) . . - F11 P1 F16 87.2(8) . . - F14 P1 F16 90.0(6) . . - F13 P1 F16 88.2(6) . . - F15 P1 F16 177.5(9) . . - F26 P2 F21 93.0(7) . . - F26 P2 F23 98.5(11) . . - F21 P2 F23 93.0(7) . . - F26 P2 F24 85.5(10) . . - F21 P2 F24 90.4(8) . . - F23 P2 F24 174.7(10) . . - F26 P2 F25 174.9(12) . . - F21 P2 F25 86.1(9) . . - F23 P2 F25 86.6(9) . . - F24 P2 F25 89.5(11) . . - F26 P2 F22 89.2(8) . . - F21 P2 F22 177.1(9) . . - F23 P2 F22 88.6(6) . . - F24 P2 F22 87.9(7) . . - F25 P2 F22 91.6(9) . . - F32 P3 F35 92.4(10) . . - F32 P3 F33 92.6(8) . . - F35 P3 F33 90.1(7) . . - F32 P3 F34 86.4(7) . . - F35 P3 F34 91.8(7) . . - F33 P3 F34 177.9(7) . . - F32 P3 F31 172.2(8) . . - F35 P3 F31 94.6(9) . . - F33 P3 F31 90.7(7) . . - F34 P3 F31 90.1(7) . . - F32 P3 F36 87.7(8) . . - F35 P3 F36 177.5(8) . . - F33 P3 F36 92.4(6) . . - F34 P3 F36 85.7(6) . . - F31 P3 F36 85.1(7) . . - F45 P4 F44 88.2(9) . . - F45 P4 F41 87.7(7) . . - F44 P4 F41 97.5(8) . . - F45 P4 F42 90.2(9) . . - F44 P4 F42 89.0(7) . . - F41 P4 F42 173.1(9) . . - F45 P4 F46 176.7(9) . . - F44 P4 F46 89.4(7) . . - F41 P4 F46 90.4(8) . . - F42 P4 F46 92.0(8) . . - F45 P4 F43 96.5(10) . . - F44 P4 F43 174.9(10) . . - F41 P4 F43 84.9(8) . . - F42 P4 F43 88.8(8) . . - F46 P4 F43 86.1(10) . . - C012 C011 C016 120.0 . . - C011 C012 C013 120.0 . . - C014 C013 C012 120.0 . . - C013 C014 C015 120.0 . . - C014 C015 C016 120.0 . . - C015 C016 C011 120.0 . . - C022 C021 C026 120.0 . . - C021 C022 C023 120.0 . . - C022 C023 C024 120.0 . . - C023 C024 C025 120.0 . . - C024 C025 C026 120.0 . . - C025 C026 C021 120.0 . . - C032 C031 C036 120.0 . . - C031 C032 C033 120.0 . . - C034 C033 C032 120.0 . . - C035 C034 C033 120.0 . . - C034 C035 C036 120.0 . . - C035 C036 C031 120.0 . . - C042 C041 C046 120.0 . . - C041 C042 C043 120.0 . . - C042 C043 C044 120.0 . . - C045 C044 C043 120.0 . . - C046 C045 C044 120.0 . . - C045 C046 C041 120.0 . . - C052 C051 C056 120.0 . . - C053 C052 C051 120.0 . . - C052 C053 C054 120.0 . . - C055 C054 C053 120.0 . . - C056 C055 C054 120.0 . . - C055 C056 C051 120.0 . . - _diffrn_measured_fraction_theta_max 0.882 _diffrn_reflns_theta_full 29.32 _diffrn_measured_fraction_theta_full 0.882 _refine_diff_density_max 0.566 _refine_diff_density_min -0.477 _refine_diff_density_rms 0.070 data_b2ac _database_code_CSD 166446 _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C65.50 H48.50 Ag2 F12 N9.50 O3 P2' _chemical_formula_weight 1522.32 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' 'O' 'O' 0.0106 0.0060 '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 Trigonal _symmetry_space_group_name_H-M P3(1) loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-y, x-y, z+1/3' '-x+y, -x, z+2/3' _cell_length_a 14.38840(10) _cell_length_b 14.38840(10) _cell_length_c 27.22160(10) _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 120.00 _cell_volume 4880.55(5) _cell_formula_units_Z 3 _cell_measurement_temperature 180(2) _cell_measurement_reflns_used 8192 _cell_measurement_theta_min 3 _cell_measurement_theta_max 20 _exptl_crystal_description plates _exptl_crystal_colour yellow _exptl_crystal_size_max 0.4 _exptl_crystal_size_mid 0.4 _exptl_crystal_size_min 0.2 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.554 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 2292 _exptl_absorpt_coefficient_mu 0.739 _exptl_absorpt_correction_type ? _exptl_absorpt_correction_T_min 0.50 _exptl_absorpt_correction_T_max 0.93 _exptl_absorpt_process_details ? _exptl_special_details ; ? ; _diffrn_ambient_temperature 180(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'normal focus' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type ? _diffrn_measurement_method ? _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 31885 _diffrn_reflns_av_R_equivalents 0.0266 _diffrn_reflns_av_sigmaI/netI 0.0535 _diffrn_reflns_limit_h_min -19 _diffrn_reflns_limit_h_max 13 _diffrn_reflns_limit_k_min -9 _diffrn_reflns_limit_k_max 19 _diffrn_reflns_limit_l_min -34 _diffrn_reflns_limit_l_max 36 _diffrn_reflns_theta_min 1.50 _diffrn_reflns_theta_max 29.14 _reflns_number_total 15472 _reflns_number_gt 11836 _reflns_threshold_expression >2sigma(I) _computing_data_collection ? _computing_cell_refinement ? _computing_data_reduction ? _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics ? _computing_publication_material ? _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^)+(0.0440P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment mixed _refine_ls_extinction_method SHELXL _refine_ls_extinction_coef 0.00066(10) _refine_ls_extinction_expression 'Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^' _refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881' _refine_ls_abs_structure_Flack -0.010(14) _refine_ls_number_reflns 15472 _refine_ls_number_parameters 869 _refine_ls_number_restraints 1 _refine_ls_R_factor_all 0.0593 _refine_ls_R_factor_gt 0.0370 _refine_ls_wR_factor_ref 0.0820 _refine_ls_wR_factor_gt 0.0749 _refine_ls_goodness_of_fit_ref 0.958 _refine_ls_restrained_S_all 0.958 _refine_ls_shift/su_max 0.008 _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 0.64432(2) 0.97548(2) 0.774489(9) 0.03782(8) Uani 1 1 d . . . Ag2 Ag 0.82705(2) 1.20858(2) 0.692636(10) 0.03992(8) Uani 1 1 d . . . N11 N 0.9923(3) 1.2724(3) 0.65013(11) 0.0390(7) Uani 1 1 d . . . C12 C 1.0695(3) 1.3719(3) 0.64055(16) 0.0479(10) Uani 1 1 d . . . H12A H 1.0620 1.4298 0.6527 0.058 Uiso 1 1 calc R . . C13 C 1.1603(3) 1.3955(3) 0.61360(15) 0.0486(10) Uani 1 1 d . . . H13A H 1.2130 1.4679 0.6071 0.058 Uiso 1 1 calc R . . C14 C 1.1735(3) 1.3139(4) 0.59647(15) 0.0474(10) Uani 1 1 d . . . H14A H 1.2356 1.3284 0.5783 0.057 Uiso 1 1 calc R . . C15 C 1.0943(3) 1.2096(3) 0.60620(14) 0.0423(9) Uani 1 1 d . . . H15A H 1.1010 1.1509 0.5947 0.051 Uiso 1 1 calc R . . C16 C 1.0048(3) 1.1919(3) 0.63305(12) 0.0333(8) Uani 1 1 d . . . C17 C 0.9185(3) 1.0820(3) 0.64167(13) 0.0346(8) Uani 1 1 d . . . H17A H 0.9278 1.0242 0.6311 0.041 Uiso 1 1 calc R . . N18 N 0.8310(2) 1.0608(2) 0.66303(10) 0.0323(7) Uani 1 1 d . . . C19 C 0.7500(3) 0.9516(3) 0.67003(12) 0.0328(8) Uani 1 1 d . . . N21 N 0.8048(3) 1.3562(3) 0.66160(11) 0.0418(8) Uani 1 1 d . . . C22 C 0.8293(4) 1.4069(4) 0.61836(15) 0.0543(11) Uani 1 1 d . . . H22A H 0.8614 1.3848 0.5939 0.065 Uiso 1 1 calc R . . C23 C 0.8106(4) 1.4892(4) 0.60750(16) 0.0604(13) Uani 1 1 d . . . H23A H 0.8307 1.5245 0.5766 0.072 Uiso 1 1 calc R . . C24 C 0.7620(5) 1.5194(4) 0.64236(17) 0.0661(14) Uani 1 1 d . . . H24A H 0.7455 1.5743 0.6355 0.079 Uiso 1 1 calc R . . C25 C 0.7378(4) 1.4697(4) 0.68678(15) 0.0513(11) Uani 1 1 d . . . H25A H 0.7060 1.4909 0.7117 0.062 Uiso 1 1 calc R . . C26 C 0.7598(3) 1.3881(3) 0.69538(13) 0.0361(8) Uani 1 1 d . . . C27 C 0.7357(3) 1.3349(3) 0.74337(12) 0.0322(8) Uani 1 1 d . . . H27A H 0.7013 1.3550 0.7675 0.039 Uiso 1 1 calc R . . N28 N 0.7591(2) 1.2630(2) 0.75409(10) 0.0312(6) Uani 1 1 d . . . C29 C 0.7357(3) 1.2187(3) 0.80206(12) 0.0305(7) Uani 1 1 d . . . C110 C 0.7799(3) 0.8757(3) 0.68395(13) 0.0397(9) Uani 1 1 d . . . H11A H 0.8534 0.8976 0.6889 0.048 Uiso 1 1 calc R . . C111 C 0.7031(4) 0.7706(3) 0.69025(14) 0.0476(11) Uani 1 1 d . . . H11B H 0.7236 0.7198 0.6996 0.057 Uiso 1 1 calc R . . C112 C 0.5942(4) 0.7369(3) 0.68304(13) 0.0474(11) Uani 1 1 d . . . C113 C 0.5135(5) 0.6276(4) 0.68910(15) 0.0659(15) Uani 1 1 d . . . H11C H 0.5335 0.5764 0.6985 0.079 Uiso 1 1 calc R . . C114 C 0.4100(5) 0.5958(4) 0.68184(19) 0.0787(17) Uani 1 1 d . . . H11D H 0.3572 0.5223 0.6854 0.094 Uiso 1 1 calc R . . C115 C 0.3792(4) 0.6711(5) 0.66889(17) 0.0703(16) Uani 1 1 d . . . H11E H 0.3053 0.6482 0.6646 0.084 Uiso 1 1 calc R . . C116 C 0.4540(4) 0.7770(4) 0.66238(15) 0.0545(12) Uani 1 1 d . . . H11F H 0.4319 0.8263 0.6526 0.065 Uiso 1 1 calc R . . C117 C 0.5630(3) 0.8130(3) 0.66997(13) 0.0395(9) Uani 1 1 d . . . C118 C 0.6442(3) 0.9241(3) 0.66336(12) 0.0350(8) Uani 1 1 d . . . N119 N 0.4731(3) 0.9206(3) 0.81623(11) 0.0419(8) Uani 1 1 d . . . C120 C 0.4380(4) 0.8810(4) 0.86087(15) 0.0566(12) Uani 1 1 d . . . H12B H 0.4804 0.8608 0.8800 0.068 Uiso 1 1 calc R . . C121 C 0.3455(4) 0.8674(5) 0.88101(18) 0.0765(16) Uani 1 1 d . . . H12C H 0.3238 0.8379 0.9130 0.092 Uiso 1 1 calc R . . C122 C 0.2850(5) 0.8970(6) 0.8543(2) 0.096(2) Uani 1 1 d . . . H12D H 0.2203 0.8888 0.8676 0.115 Uiso 1 1 calc R . . C123 C 0.3180(4) 0.9397(5) 0.80735(19) 0.0823(19) Uani 1 1 d . . . H12E H 0.2778 0.9625 0.7883 0.099 Uiso 1 1 calc R . . C124 C 0.4113(3) 0.9472(4) 0.78985(14) 0.0474(10) Uani 1 1 d . . . C125 C 0.4483(3) 0.9886(4) 0.74003(14) 0.0474(10) Uani 1 1 d . . . H12F H 0.4033 1.0032 0.7198 0.057 Uiso 1 1 calc R . . N126 N 0.5370(2) 1.0056(2) 0.72286(10) 0.0345(7) Uani 1 1 d . . . C127 C 0.5668(3) 1.0456(3) 0.67429(12) 0.0343(8) Uani 1 1 d . . . C128 C 0.5469(3) 1.1269(3) 0.65708(14) 0.0440(9) Uani 1 1 d . . . H12G H 0.5109 1.1527 0.6774 0.053 Uiso 1 1 calc R . . C129 C 0.5799(3) 1.1680(4) 0.61086(15) 0.0472(10) Uani 1 1 d . . . H12H H 0.5688 1.2244 0.5998 0.057 Uiso 1 1 calc R . . C131 C 0.6633(3) 1.1711(4) 0.53127(14) 0.0521(11) Uani 1 1 d . . . H13B H 0.6561 1.2300 0.5206 0.062 Uiso 1 1 calc R . . C132 C 0.7055(4) 1.1271(4) 0.50061(15) 0.0614(13) Uani 1 1 d . . . H13C H 0.7259 1.1549 0.4683 0.074 Uiso 1 1 calc R . . C133 C 0.7195(3) 1.0418(4) 0.51561(15) 0.0549(12) Uani 1 1 d . . . H13D H 0.7479 1.0115 0.4934 0.066 Uiso 1 1 calc R . . C134 C 0.6921(3) 1.0020(3) 0.56278(14) 0.0424(9) Uani 1 1 d . . . H13E H 0.7032 0.9451 0.5731 0.051 Uiso 1 1 calc R . . C135 C 0.6475(3) 1.0454(3) 0.59593(14) 0.0401(9) Uani 1 1 d . . . C130 C 0.6300(3) 1.1287(3) 0.57930(14) 0.0422(9) Uani 1 1 d . . . C136 C 0.6186(3) 1.0050(3) 0.64523(13) 0.0336(8) Uani 1 1 d . . . C210 C 0.6371(3) 1.1948(3) 0.82527(13) 0.0353(8) Uani 1 1 d . . . H21A H 0.5861 1.2057 0.8079 0.042 Uiso 1 1 calc R . . C211 C 0.6157(3) 1.1564(3) 0.87219(14) 0.0392(9) Uani 1 1 d . . . H21B H 0.5481 1.1370 0.8865 0.047 Uiso 1 1 calc R . . C212 C 0.6929(3) 1.1452(3) 0.89986(13) 0.0401(9) Uani 1 1 d . . . C213 C 0.6774(4) 1.1150(3) 0.95014(15) 0.0517(11) Uani 1 1 d . . . H21C H 0.6108 1.0955 0.9654 0.062 Uiso 1 1 calc R . . C214 C 0.7562(5) 1.1136(4) 0.97661(15) 0.0603(13) Uani 1 1 d . . . H21D H 0.7450 1.0952 1.0105 0.072 Uiso 1 1 calc R . . C215 C 0.8546(4) 1.1388(3) 0.95466(15) 0.0537(12) Uani 1 1 d . . . H21E H 0.9096 1.1383 0.9738 0.064 Uiso 1 1 calc R . . C216 C 0.8711(3) 1.1642(3) 0.90577(13) 0.0412(9) Uani 1 1 d . . . H21F H 0.9372 1.1796 0.8911 0.049 Uiso 1 1 calc R . . C217 C 0.7906(3) 1.1680(3) 0.87653(12) 0.0317(8) Uani 1 1 d . . . C218 C 0.8097(3) 1.2002(3) 0.82615(13) 0.0308(8) Uani 1 1 d . . . N219 N 0.6410(3) 0.8185(3) 0.80342(11) 0.0417(8) Uani 1 1 d . . . C220 C 0.5571(4) 0.7213(4) 0.80911(15) 0.0516(11) Uani 1 1 d . . . H22B H 0.4876 0.7107 0.8026 0.062 Uiso 1 1 calc R . . C221 C 0.5662(4) 0.6335(4) 0.82422(17) 0.0599(12) Uani 1 1 d . . . H22C H 0.5043 0.5650 0.8287 0.072 Uiso 1 1 calc R . . C222 C 0.6654(5) 0.6488(4) 0.83230(18) 0.0683(14) Uani 1 1 d . . . H22D H 0.6738 0.5900 0.8418 0.082 Uiso 1 1 calc R . . C223 C 0.7555(4) 0.7501(4) 0.82681(16) 0.0558(12) Uani 1 1 d . . . H22E H 0.8257 0.7620 0.8327 0.067 Uiso 1 1 calc R . . C224 C 0.7386(3) 0.8325(3) 0.81247(13) 0.0398(9) Uani 1 1 d . . . C225 C 0.8307(3) 0.9414(3) 0.80621(14) 0.0412(9) Uani 1 1 d . . . H22F H 0.9010 0.9533 0.8117 0.049 Uiso 1 1 calc R . . N226 N 0.8187(2) 1.0211(3) 0.79347(10) 0.0327(7) Uani 1 1 d . . . C227 C 0.9128(3) 1.1239(3) 0.78736(13) 0.0344(8) Uani 1 1 d . . . C228 C 1.0061(3) 1.1325(4) 0.76522(13) 0.0403(9) Uani 1 1 d . . . H22G H 1.0063 1.0699 0.7543 0.048 Uiso 1 1 calc R . . C229 C 1.0951(3) 1.2307(4) 0.75965(14) 0.0480(10) Uani 1 1 d . . . H22H H 1.1578 1.2358 0.7454 0.058 Uiso 1 1 calc R . . C230 C 1.0961(3) 1.3248(4) 0.77452(16) 0.0495(10) Uani 1 1 d . . . C231 C 1.1875(4) 1.4280(4) 0.7689(2) 0.0703(14) Uani 1 1 d . . . H23B H 1.2517 1.4347 0.7556 0.084 Uiso 1 1 calc R . . C232 C 1.1845(5) 1.5161(5) 0.7819(3) 0.102(2) Uani 1 1 d . . . H23C H 1.2461 1.5847 0.7771 0.123 Uiso 1 1 calc R . . C233 C 1.0932(5) 1.5086(5) 0.8022(3) 0.100(2) Uani 1 1 d . . . H23D H 1.0935 1.5723 0.8118 0.120 Uiso 1 1 calc R . . C234 C 1.0034(4) 1.4129(4) 0.8089(2) 0.0644(13) Uani 1 1 d . . . H23E H 0.9417 1.4099 0.8232 0.077 Uiso 1 1 calc R . . C235 C 1.0006(3) 1.3165(3) 0.79472(14) 0.0425(9) Uani 1 1 d . . . C236 C 0.9070(3) 1.2128(3) 0.80126(12) 0.0311(8) Uani 1 1 d . . . P1 P 0.44541(8) 0.31654(9) 0.78786(4) 0.0408(2) Uani 1 1 d . . . F11 F 0.4599(3) 0.4054(3) 0.74934(11) 0.0806(9) Uani 1 1 d . . . F12 F 0.4009(2) 0.3654(2) 0.82808(10) 0.0642(7) Uani 1 1 d . . . F13 F 0.5648(2) 0.3917(2) 0.80822(9) 0.0601(7) Uani 1 1 d . . . F14 F 0.49192(19) 0.2665(2) 0.74848(8) 0.0525(6) Uani 1 1 d . . . F15 F 0.32737(19) 0.2403(2) 0.76805(9) 0.0648(7) Uani 1 1 d . . . F16 F 0.43081(18) 0.22686(19) 0.82641(8) 0.0489(5) Uani 1 1 d . . . P2 P 1.05864(15) 0.86382(19) 0.71168(6) 0.0985(6) Uani 1 1 d . . . F21 F 1.0434(3) 0.9537(4) 0.68586(18) 0.1302(16) Uani 1 1 d . . . F22 F 1.0777(4) 0.7851(5) 0.74292(18) 0.174(3) Uani 1 1 d . . . F23 F 1.1720(4) 0.9147(5) 0.6922(2) 0.185(3) Uani 1 1 d . . . F24 F 0.9484(5) 0.8240(8) 0.7368(3) 0.272(5) Uani 1 1 d . . . F25 F 1.0064(8) 0.7930(6) 0.6685(3) 0.250(4) Uani 1 1 d . . . F26 F 1.0974(7) 0.9327(7) 0.7589(3) 0.238(4) Uani 1 1 d . . . N011 N 0.9447(5) 0.8916(5) 0.55220(18) 0.0961(19) Uani 1 1 d . . . C012 C 0.9368(11) 0.7906(7) 0.5448(4) 0.199(6) Uani 1 1 d . . . H01A H 0.9013 0.7607 0.5133 0.298 Uiso 1 1 calc R . . H01B H 0.8947 0.7419 0.5714 0.298 Uiso 1 1 calc R . . H01C H 1.0088 0.7993 0.5444 0.298 Uiso 1 1 calc R . . O011 O 1.0300(5) 0.9634(4) 0.55205(18) 0.130(2) Uani 1 1 d . . . O012 O 0.8737(6) 0.9055(8) 0.5538(3) 0.221(5) Uani 1 1 d . . . N021 N 0.3121(10) 0.4992(10) 0.9104(4) 0.083(3) Uani 0.50 1 d P . . C022 C 0.2086(10) 0.4169(12) 0.9069(4) 0.104(5) Uani 0.50 1 d P . . H02A H 0.1793 0.4194 0.8748 0.156 Uiso 0.50 1 calc PR . . H02B H 0.1654 0.4240 0.9329 0.156 Uiso 0.50 1 calc PR . . H02C H 0.2069 0.3483 0.9106 0.156 Uiso 0.50 1 calc PR . . O021 O 0.3309(9) 0.5832(10) 0.8922(4) 0.120(4) Uani 0.50 1 d P . . O022 O 0.3760(9) 0.5026(9) 0.9356(6) 0.151(5) Uani 0.50 1 d P . . 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 0.03365(16) 0.05115(19) 0.03366(14) 0.00182(13) -0.00158(13) 0.02496(14) Ag2 0.04505(18) 0.04442(17) 0.03680(14) -0.00402(13) 0.00777(13) 0.02726(15) N11 0.0397(18) 0.0398(19) 0.0342(17) -0.0026(14) 0.0029(13) 0.0173(16) C12 0.047(2) 0.039(2) 0.049(2) -0.0069(19) 0.0019(19) 0.014(2) C13 0.038(2) 0.043(2) 0.047(2) -0.0010(19) -0.0032(18) 0.0066(19) C14 0.032(2) 0.062(3) 0.043(2) 0.011(2) 0.0095(17) 0.019(2) C15 0.039(2) 0.052(2) 0.041(2) 0.0003(18) 0.0039(17) 0.027(2) C16 0.0307(19) 0.041(2) 0.0286(18) -0.0026(15) -0.0018(14) 0.0178(17) C17 0.036(2) 0.041(2) 0.0313(19) -0.0036(16) 0.0002(15) 0.0226(18) N18 0.0368(17) 0.0394(17) 0.0242(14) -0.0003(12) -0.0026(13) 0.0216(15) C19 0.039(2) 0.0297(19) 0.0267(17) -0.0026(14) 0.0017(15) 0.0151(17) N21 0.047(2) 0.049(2) 0.0320(17) -0.0020(14) 0.0025(14) 0.0253(17) C22 0.068(3) 0.061(3) 0.033(2) 0.005(2) 0.012(2) 0.032(2) C23 0.081(3) 0.062(3) 0.035(2) 0.015(2) 0.005(2) 0.033(3) C24 0.098(4) 0.067(3) 0.050(3) 0.016(2) 0.006(3) 0.054(3) C25 0.074(3) 0.058(3) 0.038(2) 0.0056(19) -0.003(2) 0.045(3) C26 0.035(2) 0.044(2) 0.0281(18) -0.0007(16) -0.0018(15) 0.0190(18) C27 0.0302(19) 0.041(2) 0.0272(17) -0.0014(15) -0.0009(14) 0.0188(17) N28 0.0324(16) 0.0382(17) 0.0260(14) -0.0006(12) 0.0034(12) 0.0200(14) C29 0.0340(19) 0.0328(19) 0.0289(17) -0.0008(14) 0.0040(14) 0.0198(16) C110 0.049(2) 0.043(2) 0.035(2) 0.0000(17) 0.0013(17) 0.029(2) C111 0.077(3) 0.034(2) 0.034(2) 0.0004(16) 0.003(2) 0.029(2) C112 0.068(3) 0.033(2) 0.0226(18) 0.0013(15) 0.0073(18) 0.011(2) C113 0.093(4) 0.041(3) 0.033(2) 0.0040(19) 0.004(2) 0.011(3) C114 0.090(4) 0.054(3) 0.049(3) 0.009(2) 0.013(3) 0.003(3) C115 0.044(3) 0.075(4) 0.046(3) -0.012(3) 0.001(2) -0.004(3) C116 0.048(3) 0.051(3) 0.036(2) -0.0016(19) 0.0010(19) 0.003(2) C117 0.038(2) 0.043(2) 0.0228(17) -0.0041(16) 0.0051(15) 0.0095(19) C118 0.039(2) 0.042(2) 0.0191(17) -0.0004(15) 0.0019(14) 0.0169(18) N119 0.0402(19) 0.056(2) 0.0311(17) 0.0057(15) 0.0032(14) 0.0255(17) C120 0.059(3) 0.075(3) 0.039(2) 0.013(2) 0.008(2) 0.036(3) C121 0.071(4) 0.119(5) 0.045(3) 0.032(3) 0.028(2) 0.052(4) C122 0.066(4) 0.155(6) 0.071(4) 0.036(4) 0.035(3) 0.059(4) C123 0.056(3) 0.144(6) 0.055(3) 0.033(3) 0.023(2) 0.056(4) C124 0.029(2) 0.068(3) 0.039(2) 0.0021(19) 0.0007(17) 0.020(2) C125 0.036(2) 0.078(3) 0.035(2) 0.0048(19) 0.0000(17) 0.033(2) N126 0.0317(16) 0.0503(19) 0.0237(14) 0.0008(13) -0.0004(12) 0.0222(15) C127 0.0280(19) 0.049(2) 0.0227(17) 0.0047(15) -0.0005(14) 0.0172(17) C128 0.042(2) 0.060(3) 0.040(2) 0.0048(19) -0.0016(17) 0.034(2) C129 0.044(2) 0.061(3) 0.044(2) 0.012(2) -0.0062(19) 0.031(2) C131 0.043(2) 0.076(3) 0.035(2) 0.015(2) -0.0016(18) 0.028(2) C132 0.049(3) 0.096(4) 0.029(2) 0.021(2) 0.0000(19) 0.028(3) C133 0.047(3) 0.079(3) 0.030(2) -0.002(2) 0.0055(18) 0.025(2) C134 0.037(2) 0.056(3) 0.0291(19) 0.0004(18) -0.0012(16) 0.020(2) C135 0.0272(19) 0.054(3) 0.0302(19) -0.0023(17) -0.0051(15) 0.0139(18) C130 0.032(2) 0.059(3) 0.033(2) 0.0113(18) -0.0027(16) 0.021(2) C136 0.0281(19) 0.040(2) 0.0285(18) 0.0006(15) 0.0001(15) 0.0134(17) C210 0.032(2) 0.041(2) 0.037(2) 0.0016(17) 0.0076(16) 0.0218(18) C211 0.040(2) 0.039(2) 0.041(2) 0.0025(17) 0.0141(17) 0.0219(19) C212 0.058(3) 0.0291(19) 0.035(2) 0.0012(15) 0.0155(18) 0.0228(19) C213 0.080(3) 0.044(2) 0.038(2) 0.0060(18) 0.022(2) 0.037(2) C214 0.111(4) 0.054(3) 0.025(2) 0.0051(19) 0.005(2) 0.048(3) C215 0.086(3) 0.048(3) 0.034(2) -0.0022(18) -0.014(2) 0.038(2) C216 0.054(2) 0.040(2) 0.035(2) -0.0005(17) -0.0051(18) 0.028(2) C217 0.043(2) 0.0263(18) 0.0258(17) 0.0006(14) 0.0020(15) 0.0172(16) C218 0.0322(19) 0.0305(18) 0.0313(18) 0.0004(14) 0.0020(14) 0.0167(16) N219 0.046(2) 0.048(2) 0.0340(17) 0.0018(15) 0.0051(15) 0.0261(18) C220 0.055(3) 0.053(3) 0.044(2) 0.000(2) 0.005(2) 0.025(2) C221 0.071(3) 0.048(3) 0.056(3) 0.001(2) 0.012(2) 0.026(3) C222 0.108(5) 0.051(3) 0.056(3) 0.007(2) 0.012(3) 0.047(3) C223 0.076(3) 0.059(3) 0.049(3) 0.005(2) -0.001(2) 0.046(3) C224 0.052(2) 0.042(2) 0.0305(19) -0.0028(16) -0.0030(17) 0.028(2) C225 0.044(2) 0.055(3) 0.037(2) 0.0014(18) -0.0011(17) 0.034(2) N226 0.0363(17) 0.0427(18) 0.0256(15) -0.0026(13) -0.0028(13) 0.0247(15) C227 0.037(2) 0.049(2) 0.0281(18) 0.0003(16) -0.0040(15) 0.0296(19) C228 0.040(2) 0.060(3) 0.033(2) -0.0053(18) -0.0046(16) 0.035(2) C229 0.041(2) 0.081(3) 0.037(2) 0.002(2) 0.0038(17) 0.041(2) C230 0.029(2) 0.062(3) 0.055(3) 0.011(2) 0.0083(18) 0.021(2) C231 0.038(3) 0.064(3) 0.090(4) 0.005(3) 0.020(2) 0.011(2) C232 0.062(4) 0.052(3) 0.152(6) 0.010(4) 0.033(4) -0.002(3) C233 0.068(4) 0.051(3) 0.163(7) 0.002(4) 0.045(4) 0.016(3) C234 0.046(3) 0.046(3) 0.087(4) -0.001(2) 0.020(2) 0.013(2) C235 0.035(2) 0.050(2) 0.044(2) 0.0059(18) 0.0090(17) 0.0218(19) C236 0.0319(19) 0.040(2) 0.0274(17) 0.0033(15) 0.0012(14) 0.0227(17) P1 0.0447(6) 0.0541(6) 0.0333(5) -0.0027(4) -0.0021(4) 0.0320(5) F11 0.107(2) 0.087(2) 0.0701(18) 0.0372(15) 0.0237(17) 0.0653(19) F12 0.0745(18) 0.0721(17) 0.0641(17) -0.0042(13) 0.0166(14) 0.0503(15) F13 0.0487(15) 0.0560(15) 0.0643(16) -0.0152(12) -0.0040(12) 0.0175(12) F14 0.0549(14) 0.0806(17) 0.0359(12) -0.0131(11) -0.0047(10) 0.0442(14) F15 0.0422(14) 0.100(2) 0.0565(15) -0.0097(14) -0.0122(12) 0.0385(15) F16 0.0525(14) 0.0567(14) 0.0432(12) 0.0056(11) -0.0012(10) 0.0315(12) P2 0.0878(12) 0.1634(18) 0.0718(11) 0.0459(12) 0.0167(9) 0.0833(13) F21 0.084(3) 0.152(4) 0.168(4) 0.069(3) 0.020(3) 0.069(3) F22 0.194(5) 0.285(7) 0.134(4) 0.127(4) 0.066(4) 0.188(5) F23 0.121(4) 0.241(6) 0.241(6) 0.166(5) 0.104(4) 0.128(4) F24 0.165(5) 0.497(13) 0.218(6) 0.254(8) 0.095(5) 0.214(7) F25 0.337(11) 0.203(7) 0.158(6) -0.041(5) -0.113(7) 0.096(7) F26 0.314(10) 0.347(10) 0.185(6) -0.092(7) -0.094(7) 0.263(9) N011 0.075(4) 0.099(4) 0.073(3) -0.044(3) 0.020(3) 0.012(3) C012 0.284(15) 0.072(5) 0.215(12) -0.022(6) 0.056(11) 0.070(8) O011 0.139(5) 0.075(3) 0.100(4) -0.004(3) 0.019(3) -0.004(3) O012 0.132(5) 0.330(12) 0.225(8) -0.195(8) -0.069(5) 0.133(7) N021 0.101(9) 0.093(9) 0.049(6) -0.019(5) 0.002(5) 0.044(8) C022 0.077(8) 0.119(11) 0.057(7) 0.002(7) -0.017(6) 0.005(8) O021 0.123(8) 0.104(8) 0.113(8) -0.053(7) -0.025(6) 0.041(7) O022 0.089(8) 0.105(8) 0.202(13) 0.042(8) -0.025(8) 0.007(6) _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 N126 2.284(3) . y Ag1 N226 2.313(3) . y Ag1 N219 2.369(3) . y Ag1 N119 2.457(3) . y Ag2 N28 2.266(3) . y Ag2 N18 2.301(3) . y Ag2 N11 2.377(3) . y Ag2 N21 2.452(3) . y N11 C12 1.327(5) . - N11 C16 1.341(5) . - C12 C13 1.385(6) . - C13 C14 1.361(6) . - C14 C15 1.382(6) . - C15 C16 1.390(5) . - C16 C17 1.461(5) . - C17 N18 1.279(5) . - N18 C19 1.425(5) . - C19 C118 1.379(5) . - C19 C110 1.412(5) . - N21 C26 1.331(5) . - N21 C22 1.335(5) . - C22 C23 1.373(6) . - C23 C24 1.371(7) . - C24 C25 1.359(6) . - C25 C26 1.380(5) . - C26 C27 1.465(5) . - C27 N28 1.271(4) . - N28 C29 1.418(4) . - C29 C218 1.386(5) . - C29 C210 1.429(5) . - C110 C111 1.366(6) . - C111 C112 1.403(6) . - C112 C117 1.421(6) . - C112 C113 1.422(6) . - C113 C114 1.337(8) . - C114 C115 1.405(8) . - C115 C116 1.368(7) . - C116 C117 1.398(6) . - C117 C118 1.444(5) . - C118 C136 1.471(5) . - N119 C120 1.330(5) . - N119 C124 1.340(5) . - C120 C121 1.361(7) . - C121 C122 1.355(8) . - C122 C123 1.395(7) . - C123 C124 1.376(6) . - C124 C125 1.470(6) . - C125 N126 1.263(5) . - N126 C127 1.420(4) . - C127 C136 1.400(5) . - C127 C128 1.416(5) . - C128 C129 1.370(6) . - C129 C130 1.410(6) . - C131 C132 1.360(7) . - C131 C130 1.421(5) . - C132 C133 1.400(7) . - C133 C134 1.381(6) . - C134 C135 1.421(6) . - C135 C130 1.416(6) . - C135 C136 1.439(5) . - C210 C211 1.364(5) . - C211 C212 1.417(6) . - C212 C213 1.419(5) . - C212 C217 1.424(5) . - C213 C214 1.352(7) . - C214 C215 1.406(7) . - C215 C216 1.369(5) . - C216 C217 1.428(5) . - C217 C218 1.430(5) . - C218 C236 1.482(5) . - N219 C220 1.323(5) . - N219 C224 1.339(5) . - C220 C221 1.395(6) . - C221 C222 1.348(7) . - C222 C223 1.392(7) . - C223 C224 1.381(6) . - C224 C225 1.470(6) . - C225 N226 1.289(5) . - N226 C227 1.430(5) . - C227 C236 1.376(5) . - C227 C228 1.419(5) . - C228 C229 1.360(6) . - C229 C230 1.407(6) . - C230 C231 1.416(6) . - C230 C235 1.428(5) . - C231 C232 1.337(8) . - C232 C233 1.380(9) . - C233 C234 1.348(7) . - C234 C235 1.422(6) . - C235 C236 1.436(5) . - P1 F11 1.585(3) . - P1 F15 1.586(3) . - P1 F16 1.593(2) . - P1 F12 1.598(3) . - P1 F13 1.603(3) . - P1 F14 1.611(2) . - P2 F25 1.490(6) . - P2 F23 1.512(4) . - P2 F22 1.547(4) . - P2 F26 1.548(7) . - P2 F24 1.549(6) . - P2 F21 1.581(4) . - N011 O012 1.135(8) . - N011 O011 1.142(6) . - N011 C012 1.414(9) . - N021 O022 1.127(14) . - N021 O021 1.207(14) . - N021 C022 1.366(15) . - 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 N126 Ag1 N226 145.52(11) . . y N126 Ag1 N219 133.77(12) . . y N226 Ag1 N219 72.45(12) . . y N126 Ag1 N119 71.41(10) . . y N226 Ag1 N119 139.38(10) . . y N219 Ag1 N119 90.03(12) . . y N28 Ag2 N18 142.39(11) . . y N28 Ag2 N11 138.33(11) . . y N18 Ag2 N11 72.83(11) . . y N28 Ag2 N21 71.87(10) . . y N18 Ag2 N21 138.97(10) . . y N11 Ag2 N21 92.08(11) . . y C12 N11 C16 117.6(3) . . - C12 N11 Ag2 130.4(3) . . y C16 N11 Ag2 112.0(2) . . y N11 C12 C13 123.1(4) . . - C14 C13 C12 119.5(4) . . - C13 C14 C15 118.4(4) . . - C14 C15 C16 119.0(4) . . - N11 C16 C15 122.4(3) . . - N11 C16 C17 118.2(3) . . - C15 C16 C17 119.4(3) . . - N18 C17 C16 122.2(3) . . - C17 N18 C19 119.2(3) . . - C17 N18 Ag2 114.6(2) . . y C19 N18 Ag2 126.0(2) . . y C118 C19 C110 122.2(4) . . - C118 C19 N18 118.4(3) . . - C110 C19 N18 119.4(3) . . - C26 N21 C22 117.6(4) . . - C26 N21 Ag2 110.9(2) . . y C22 N21 Ag2 131.5(3) . . y N21 C22 C23 123.2(4) . . - C24 C23 C22 118.4(4) . . - C25 C24 C23 119.1(4) . . - C24 C25 C26 119.4(4) . . - N21 C26 C25 122.3(4) . . - N21 C26 C27 117.7(3) . . - C25 C26 C27 120.0(3) . . - N28 C27 C26 122.7(3) . . - C27 N28 C29 118.5(3) . . - C27 N28 Ag2 116.6(2) . . y C29 N28 Ag2 124.8(2) . . y C218 C29 N28 119.3(3) . . - C218 C29 C210 120.7(3) . . - N28 C29 C210 120.0(3) . . - C111 C110 C19 119.9(4) . . - C110 C111 C112 120.7(4) . . - C111 C112 C117 119.8(4) . . - C111 C112 C113 121.3(5) . . - C117 C112 C113 118.9(5) . . - C114 C113 C112 121.0(5) . . - C113 C114 C115 120.0(5) . . - C116 C115 C114 121.0(5) . . - C115 C116 C117 120.4(5) . . - C116 C117 C112 118.6(4) . . - C116 C117 C118 122.0(4) . . - C112 C117 C118 119.4(4) . . - C19 C118 C117 117.9(4) . . - C19 C118 C136 119.6(3) . . - C117 C118 C136 122.2(3) . . - C120 N119 C124 116.6(3) . . - C120 N119 Ag1 131.7(3) . . y C124 N119 Ag1 111.3(2) . . y N119 C120 C121 124.4(4) . . - C122 C121 C120 118.3(4) . . - C121 C122 C123 119.9(5) . . - C124 C123 C122 117.1(5) . . - N119 C124 C123 123.6(4) . . - N119 C124 C125 116.9(3) . . - C123 C124 C125 119.5(4) . . - N126 C125 C124 123.1(4) . . - C125 N126 C127 119.6(3) . . - C125 N126 Ag1 116.7(2) . . y C127 N126 Ag1 123.7(2) . . y C136 C127 C128 121.9(3) . . - C136 C127 N126 118.2(3) . . - C128 C127 N126 119.9(3) . . - C129 C128 C127 119.4(4) . . - C128 C129 C130 121.5(4) . . - C132 C131 C130 119.9(4) . . - C131 C132 C133 121.5(4) . . - C134 C133 C132 119.9(4) . . - C133 C134 C135 120.4(4) . . - C130 C135 C134 118.7(4) . . - C130 C135 C136 120.2(4) . . - C134 C135 C136 121.2(4) . . - C129 C130 C135 119.2(3) . . - C129 C130 C131 121.2(4) . . - C135 C130 C131 119.6(4) . . - C127 C136 C135 117.7(3) . . - C127 C136 C118 122.5(3) . . - C135 C136 C118 119.8(3) . . - C211 C210 C29 120.5(4) . . - C210 C211 C212 120.8(3) . . - C211 C212 C213 122.4(4) . . - C211 C212 C217 118.5(3) . . - C213 C212 C217 119.1(4) . . - C214 C213 C212 121.0(4) . . - C213 C214 C215 120.8(4) . . - C216 C215 C214 120.0(4) . . - C215 C216 C217 121.0(4) . . - C212 C217 C216 118.0(3) . . - C212 C217 C218 120.7(3) . . - C216 C217 C218 121.2(3) . . - C29 C218 C217 118.3(3) . . - C29 C218 C236 122.0(3) . . - C217 C218 C236 119.7(3) . . - C220 N219 C224 118.1(4) . . - C220 N219 Ag1 128.4(3) . . y C224 N219 Ag1 113.5(3) . . y N219 C220 C221 122.9(4) . . - C222 C221 C220 118.1(5) . . - C221 C222 C223 120.7(5) . . - C224 C223 C222 117.2(5) . . - N219 C224 C223 123.0(4) . . - N219 C224 C225 117.2(3) . . - C223 C224 C225 119.8(4) . . - N226 C225 C224 122.0(4) . . - C225 N226 C227 118.3(3) . . - C225 N226 Ag1 114.6(3) . . y C227 N226 Ag1 126.8(2) . . y C236 C227 C228 122.0(4) . . - C236 C227 N226 117.6(3) . . - C228 C227 N226 120.3(3) . . - C229 C228 C227 119.8(4) . . - C228 C229 C230 121.3(4) . . - C229 C230 C231 122.4(4) . . - C229 C230 C235 118.9(4) . . - C231 C230 C235 118.7(4) . . - C232 C231 C230 120.8(5) . . - C231 C232 C233 120.9(5) . . - C234 C233 C232 121.5(6) . . - C233 C234 C235 120.4(5) . . - C234 C235 C230 117.8(4) . . - C234 C235 C236 122.3(4) . . - C230 C235 C236 120.0(4) . . - C227 C236 C235 118.0(3) . . - C227 C236 C218 120.3(3) . . - C235 C236 C218 121.5(3) . . - F11 P1 F15 89.82(17) . . - F11 P1 F16 179.75(16) . . - F15 P1 F16 90.10(14) . . - F11 P1 F12 91.07(15) . . - F15 P1 F12 90.65(15) . . - F16 P1 F12 89.17(14) . . - F11 P1 F13 91.14(17) . . - F15 P1 F13 178.93(17) . . - F16 P1 F13 88.94(14) . . - F12 P1 F13 89.79(15) . . - F11 P1 F14 90.18(15) . . - F15 P1 F14 90.28(14) . . - F16 P1 F14 89.58(13) . . - F12 P1 F14 178.44(15) . . - F13 P1 F14 89.26(13) . . - F25 P2 F23 96.2(5) . . - F25 P2 F22 98.5(4) . . - F23 P2 F22 90.2(3) . . - F25 P2 F26 172.2(5) . . - F23 P2 F26 91.5(5) . . - F22 P2 F26 82.7(4) . . - F25 P2 F24 91.2(6) . . - F23 P2 F24 172.3(5) . . - F22 P2 F24 90.6(3) . . - F26 P2 F24 81.1(5) . . - F25 P2 F21 88.8(4) . . - F23 P2 F21 90.3(2) . . - F22 P2 F21 172.6(4) . . - F26 P2 F21 89.9(4) . . - F24 P2 F21 87.9(3) . . - O012 N011 O011 119.7(8) . . - O012 N011 C012 124.6(9) . . - O011 N011 C012 115.3(8) . . - O022 N021 O021 115.9(14) . . - O022 N021 C022 126.4(15) . . - O021 N021 C022 116.1(14) . . - loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag N28 Ag2 N11 C12 -29.9(4) . . . . y N18 Ag2 N11 C12 176.0(4) . . . . y N21 Ag2 N11 C12 34.8(4) . . . . y N28 Ag2 N11 C16 151.5(2) . . . . y N18 Ag2 N11 C16 -2.6(2) . . . . y N21 Ag2 N11 C16 -143.8(2) . . . . y C16 N11 C12 C13 0.7(6) . . . . - Ag2 N11 C12 C13 -177.8(3) . . . . y N11 C12 C13 C14 -1.1(7) . . . . - C12 C13 C14 C15 0.8(6) . . . . - C13 C14 C15 C16 -0.1(6) . . . . - C12 N11 C16 C15 0.0(5) . . . . - Ag2 N11 C16 C15 178.8(3) . . . . y C12 N11 C16 C17 -177.7(3) . . . . - Ag2 N11 C16 C17 1.1(4) . . . . y C14 C15 C16 N11 -0.3(6) . . . . - C14 C15 C16 C17 177.4(3) . . . . - N11 C16 C17 N18 2.8(5) . . . . - C15 C16 C17 N18 -174.9(3) . . . . - C16 C17 N18 C19 179.7(3) . . . . - C16 C17 N18 Ag2 -5.3(4) . . . . y N28 Ag2 N18 C17 -147.5(2) . . . . y N11 Ag2 N18 C17 4.1(2) . . . . y N21 Ag2 N18 C17 76.8(3) . . . . y N28 Ag2 N18 C19 27.1(4) . . . . y N11 Ag2 N18 C19 178.7(3) . . . . y N21 Ag2 N18 C19 -108.6(3) . . . . y C17 N18 C19 C118 -140.3(3) . . . . - Ag2 N18 C19 C118 45.3(4) . . . . y C17 N18 C19 C110 40.4(5) . . . . - Ag2 N18 C19 C110 -134.1(3) . . . . y N28 Ag2 N21 C26 -3.2(2) . . . . y N18 Ag2 N21 C26 150.1(2) . . . . y N11 Ag2 N21 C26 -144.0(3) . . . . y N28 Ag2 N21 C22 176.9(4) . . . . y N18 Ag2 N21 C22 -29.8(5) . . . . y N11 Ag2 N21 C22 36.1(4) . . . . y C26 N21 C22 C23 0.1(7) . . . . - Ag2 N21 C22 C23 -180.0(3) . . . . y N21 C22 C23 C24 -1.5(8) . . . . - C22 C23 C24 C25 2.3(8) . . . . - C23 C24 C25 C26 -1.8(8) . . . . - C22 N21 C26 C25 0.5(6) . . . . - Ag2 N21 C26 C25 -179.4(3) . . . . y C22 N21 C26 C27 -178.2(4) . . . . - Ag2 N21 C26 C27 1.9(4) . . . . y C24 C25 C26 N21 0.4(7) . . . . - C24 C25 C26 C27 179.0(4) . . . . - N21 C26 C27 N28 2.2(5) . . . . - C25 C26 C27 N28 -176.5(4) . . . . - C26 C27 N28 C29 178.0(3) . . . . - C26 C27 N28 Ag2 -5.4(4) . . . . y N18 Ag2 N28 C27 -146.7(2) . . . . y N11 Ag2 N28 C27 76.4(3) . . . . y N21 Ag2 N28 C27 4.5(2) . . . . y N18 Ag2 N28 C29 29.7(4) . . . . y N11 Ag2 N28 C29 -107.3(3) . . . . y N21 Ag2 N28 C29 -179.2(3) . . . . y C27 N28 C29 C218 -138.4(3) . . . . - Ag2 N28 C29 C218 45.3(4) . . . . y C27 N28 C29 C210 40.9(5) . . . . - Ag2 N28 C29 C210 -135.4(3) . . . . y C118 C19 C110 C111 1.4(5) . . . . - N18 C19 C110 C111 -179.3(3) . . . . - C19 C110 C111 C112 0.0(5) . . . . - C110 C111 C112 C117 -1.2(6) . . . . - C110 C111 C112 C113 179.5(4) . . . . - C111 C112 C113 C114 -179.5(4) . . . . - C117 C112 C113 C114 1.2(6) . . . . - C112 C113 C114 C115 -1.2(7) . . . . - C113 C114 C115 C116 1.6(8) . . . . - C114 C115 C116 C117 -2.0(7) . . . . - C115 C116 C117 C112 2.0(6) . . . . - C115 C116 C117 C118 179.9(4) . . . . - C111 C112 C117 C116 179.2(3) . . . . - C113 C112 C117 C116 -1.6(5) . . . . - C111 C112 C117 C118 1.2(5) . . . . - C113 C112 C117 C118 -179.6(3) . . . . - C110 C19 C118 C117 -1.4(5) . . . . - N18 C19 C118 C117 179.3(3) . . . . - C110 C19 C118 C136 -175.4(3) . . . . - N18 C19 C118 C136 5.3(5) . . . . - C116 C117 C118 C19 -177.8(3) . . . . - C112 C117 C118 C19 0.1(5) . . . . - C116 C117 C118 C136 -4.0(5) . . . . - C112 C117 C118 C136 173.9(3) . . . . - N126 Ag1 N119 C120 -178.9(4) . . . . y N226 Ag1 N119 C120 -18.2(5) . . . . y N219 Ag1 N119 C120 44.2(4) . . . . y N126 Ag1 N119 C124 -6.8(3) . . . . y N226 Ag1 N119 C124 153.9(3) . . . . y N219 Ag1 N119 C124 -143.6(3) . . . . y C124 N119 C120 C121 -0.8(8) . . . . - Ag1 N119 C120 C121 171.0(4) . . . . y N119 C120 C121 C122 -0.8(9) . . . . - C120 C121 C122 C123 0.4(11) . . . . - C121 C122 C123 C124 1.5(11) . . . . - C120 N119 C124 C123 2.8(7) . . . . - Ag1 N119 C124 C123 -170.6(4) . . . . y C120 N119 C124 C125 -178.6(4) . . . . - Ag1 N119 C124 C125 8.0(5) . . . . y C122 C123 C124 N119 -3.2(9) . . . . - C122 C123 C124 C125 178.2(6) . . . . - N119 C124 C125 N126 -4.4(7) . . . . - C123 C124 C125 N126 174.3(5) . . . . - C124 C125 N126 C127 179.9(4) . . . . - C124 C125 N126 Ag1 -2.5(6) . . . . y N226 Ag1 N126 C125 -152.9(3) . . . . y N219 Ag1 N126 C125 76.0(3) . . . . y N119 Ag1 N126 C125 4.8(3) . . . . y N226 Ag1 N126 C127 24.6(4) . . . . y N219 Ag1 N126 C127 -106.5(3) . . . . y N119 Ag1 N126 C127 -177.8(3) . . . . y C125 N126 C127 C136 -140.7(4) . . . . - Ag1 N126 C127 C136 41.9(4) . . . . y C125 N126 C127 C128 41.4(5) . . . . - Ag1 N126 C127 C128 -136.0(3) . . . . y C136 C127 C128 C129 -0.6(6) . . . . - N126 C127 C128 C129 177.3(4) . . . . - C127 C128 C129 C130 2.3(6) . . . . - C130 C131 C132 C133 -1.5(7) . . . . - C131 C132 C133 C134 -1.2(7) . . . . - C132 C133 C134 C135 1.4(6) . . . . - C133 C134 C135 C130 1.2(6) . . . . - C133 C134 C135 C136 -179.9(4) . . . . - C128 C129 C130 C135 -0.6(6) . . . . - C128 C129 C130 C131 179.5(4) . . . . - C134 C135 C130 C129 176.2(4) . . . . - C136 C135 C130 C129 -2.7(6) . . . . - C134 C135 C130 C131 -3.8(6) . . . . - C136 C135 C130 C131 177.2(4) . . . . - C132 C131 C130 C129 -176.0(4) . . . . - C132 C131 C130 C135 4.1(6) . . . . - C128 C127 C136 C135 -2.6(5) . . . . - N126 C127 C136 C135 179.4(3) . . . . - C128 C127 C136 C118 177.1(3) . . . . - N126 C127 C136 C118 -0.8(5) . . . . - C130 C135 C136 C127 4.2(5) . . . . - C134 C135 C136 C127 -174.7(3) . . . . - C130 C135 C136 C118 -175.5(3) . . . . - C134 C135 C136 C118 5.6(5) . . . . - C19 C118 C136 C127 -112.6(4) . . . . - C117 C118 C136 C127 73.7(5) . . . . - C19 C118 C136 C135 67.1(5) . . . . - C117 C118 C136 C135 -106.6(4) . . . . - C218 C29 C210 C211 2.1(5) . . . . - N28 C29 C210 C211 -177.2(3) . . . . - C29 C210 C211 C212 3.6(6) . . . . - C210 C211 C212 C213 174.1(4) . . . . - C210 C211 C212 C217 -4.2(5) . . . . - C211 C212 C213 C214 -174.5(4) . . . . - C217 C212 C213 C214 3.8(6) . . . . - C212 C213 C214 C215 -1.9(7) . . . . - C213 C214 C215 C216 -0.7(7) . . . . - C214 C215 C216 C217 1.4(6) . . . . - C211 C212 C217 C216 175.4(3) . . . . - C213 C212 C217 C216 -3.0(5) . . . . - C211 C212 C217 C218 -0.7(5) . . . . - C213 C212 C217 C218 -179.1(3) . . . . - C215 C216 C217 C212 0.4(5) . . . . - C215 C216 C217 C218 176.5(4) . . . . - N28 C29 C218 C217 172.5(3) . . . . - C210 C29 C218 C217 -6.8(5) . . . . - N28 C29 C218 C236 -7.5(5) . . . . - C210 C29 C218 C236 173.2(3) . . . . - C212 C217 C218 C29 6.2(5) . . . . - C216 C217 C218 C29 -169.8(3) . . . . - C212 C217 C218 C236 -173.9(3) . . . . - C216 C217 C218 C236 10.1(5) . . . . - N126 Ag1 N219 C220 -27.5(4) . . . . y N226 Ag1 N219 C220 179.1(4) . . . . y N119 Ag1 N219 C220 36.3(3) . . . . y N126 Ag1 N219 C224 149.0(2) . . . . y N226 Ag1 N219 C224 -4.5(2) . . . . y N119 Ag1 N219 C224 -147.2(3) . . . . y C224 N219 C220 C221 0.3(6) . . . . - Ag1 N219 C220 C221 176.6(3) . . . . y N219 C220 C221 C222 -1.4(7) . . . . - C220 C221 C222 C223 1.5(7) . . . . - C221 C222 C223 C224 -0.6(7) . . . . - C220 N219 C224 C223 0.8(6) . . . . - Ag1 N219 C224 C223 -176.1(3) . . . . y C220 N219 C224 C225 -179.6(3) . . . . - Ag1 N219 C224 C225 3.5(4) . . . . y C222 C223 C224 N219 -0.6(6) . . . . - C222 C223 C224 C225 179.8(4) . . . . - N219 C224 C225 N226 1.3(5) . . . . - C223 C224 C225 N226 -179.1(4) . . . . - C224 C225 N226 C227 -178.9(3) . . . . - C224 C225 N226 Ag1 -5.5(4) . . . . - N126 Ag1 N226 C225 -140.1(3) . . . . y N219 Ag1 N226 C225 5.1(2) . . . . y N119 Ag1 N226 C225 73.5(3) . . . . y N126 Ag1 N226 C227 32.7(4) . . . . y N219 Ag1 N226 C227 177.9(3) . . . . y N119 Ag1 N226 C227 -113.7(3) . . . . y C225 N226 C227 C236 -143.9(3) . . . . - Ag1 N226 C227 C236 43.6(4) . . . . y C225 N226 C227 C228 39.4(5) . . . . - Ag1 N226 C227 C228 -133.1(3) . . . . y C236 C227 C228 C229 3.5(5) . . . . - N226 C227 C228 C229 -179.9(3) . . . . - C227 C228 C229 C230 -1.3(6) . . . . - C228 C229 C230 C231 -179.6(4) . . . . - C228 C229 C230 C235 -1.5(6) . . . . - C229 C230 C231 C232 177.7(6) . . . . - C235 C230 C231 C232 -0.4(8) . . . . - C230 C231 C232 C233 1.5(11) . . . . - C231 C232 C233 C234 -1.2(13) . . . . - C232 C233 C234 C235 -0.4(11) . . . . - C233 C234 C235 C230 1.4(8) . . . . - C233 C234 C235 C236 179.8(6) . . . . - C229 C230 C235 C234 -179.3(4) . . . . - C231 C230 C235 C234 -1.1(6) . . . . - C229 C230 C235 C236 2.3(6) . . . . - C231 C230 C235 C236 -179.5(4) . . . . - C228 C227 C236 C235 -2.6(5) . . . . - N226 C227 C236 C235 -179.3(3) . . . . - C228 C227 C236 C218 -177.4(3) . . . . - N226 C227 C236 C218 5.9(5) . . . . - C234 C235 C236 C227 -178.6(4) . . . . - C230 C235 C236 C227 -0.3(5) . . . . - C234 C235 C236 C218 -3.9(6) . . . . - C230 C235 C236 C218 174.4(3) . . . . - C29 C218 C236 C227 -105.2(4) . . . . - C217 C218 C236 C227 74.9(4) . . . . - C29 C218 C236 C235 80.2(5) . . . . - C217 C218 C236 C235 -99.7(4) . . . . -? _diffrn_measured_fraction_theta_max 0.934 _diffrn_reflns_theta_full 29.14 _diffrn_measured_fraction_theta_full 0.934 _refine_diff_density_max 0.506 _refine_diff_density_min -0.402 _refine_diff_density_rms 0.065