Supplementary Material (ESI) for Chemical Communications This journal is (C) The Royal Society of Chemistry 2001 data_global _journal_coden_Cambridge 182 loop_ _publ_author_name 'Brandys, Marie-Claude' 'Puddephatt, R.' _publ_contact_author_name 'Prof R Puddephatt' _publ_contact_author_address ; Department of Chemistry The University of Western Ontario LONDON ONTARIO N6A 5B7 CANADA ; _publ_contact_author_email ? data_00118i _database_code_CSD 165406 _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C87 H69 Ag4 F12 N4 O9 P4' _chemical_formula_weight 2097.82 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source 'C' 'C' 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'H' 'H' 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'N' 'N' 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'O' 'O' 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'F' 'F' 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' '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 ? _symmetry_space_group_name_H-M ? loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 10.4879(2) _cell_length_b 15.2385(5) _cell_length_c 19.7575(5) _cell_angle_alpha 99.0080(10) _cell_angle_beta 95.106(2) _cell_angle_gamma 96.283(2) _cell_volume 3081.79(14) _cell_formula_units_Z 1 _cell_measurement_temperature 296(2) _cell_measurement_reflns_used ? _cell_measurement_theta_min ? _cell_measurement_theta_max ? _exptl_crystal_description ? _exptl_crystal_colour ? _exptl_crystal_size_max 0.75 _exptl_crystal_size_mid 0.63 _exptl_crystal_size_min 0.50 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.130 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1047 _exptl_absorpt_coefficient_mu 0.737 _exptl_absorpt_correction_type ? _exptl_absorpt_correction_T_min 0.6079 _exptl_absorpt_correction_T_max 0.7095 _exptl_absorpt_process_details ? _exptl_special_details ; ? ; _diffrn_ambient_temperature 296(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 ? _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 21543 _diffrn_reflns_av_R_equivalents 0.0260 _diffrn_reflns_av_sigmaI/netI 0.0437 _diffrn_reflns_limit_h_min -13 _diffrn_reflns_limit_h_max 13 _diffrn_reflns_limit_k_min -19 _diffrn_reflns_limit_k_max 19 _diffrn_reflns_limit_l_min -22 _diffrn_reflns_limit_l_max 25 _diffrn_reflns_theta_min 2.56 _diffrn_reflns_theta_max 27.59 _reflns_number_total 13691 _reflns_number_gt 8153 _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^)+(0.2000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment mixed _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 13691 _refine_ls_number_parameters 565 _refine_ls_number_restraints 46 _refine_ls_R_factor_all 0.1236 _refine_ls_R_factor_gt 0.0836 _refine_ls_wR_factor_ref 0.3344 _refine_ls_wR_factor_gt 0.2891 _refine_ls_goodness_of_fit_ref 1.206 _refine_ls_restrained_S_all 1.207 _refine_ls_shift/su_max 0.195 _refine_ls_shift/su_mean 0.022 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 0.64505(5) 0.17356(4) 0.16720(3) 0.0859(2) Uani 1 1 d . A . Ag2 Ag 0.69119(5) 0.35640(4) 0.25969(3) 0.0896(3) Uani 1 1 d . A . P1 P 0.46253(12) 0.13447(9) 0.22310(6) 0.0553(3) Uani 1 1 d . . . P2 P 0.50735(13) 0.31786(9) 0.31523(7) 0.0562(3) Uani 1 1 d . . . C1 C 0.3904(5) 0.2301(3) 0.2620(2) 0.0542(10) Uani 1 1 d . . . H1A H 0.3260 0.2099 0.2904 0.065 Uiso 1 1 calc R . . H1B H 0.3466 0.2556 0.2258 0.065 Uiso 1 1 calc R . . C1A C 0.4934(4) 0.0701(3) 0.29122(19) 0.0646(12) Uani 1 1 d G . . C1B C 0.6185(3) 0.0517(3) 0.3069(3) 0.096(2) Uani 1 1 d G . . H1BA H 0.6834 0.0693 0.2808 0.115 Uiso 1 1 calc R . . C1C C 0.6467(5) 0.0071(4) 0.3615(3) 0.131(4) Uani 1 1 d G . . H1CA H 0.7304 -0.0052 0.3720 0.158 Uiso 1 1 calc R . . C1D C 0.5498(7) -0.0192(4) 0.4005(3) 0.127(3) Uani 1 1 d G . . H1DA H 0.5686 -0.0490 0.4370 0.152 Uiso 1 1 calc R . . C1E C 0.4247(6) -0.0007(4) 0.3848(3) 0.123(3) Uani 1 1 d G . . H1EA H 0.3598 -0.0183 0.4108 0.147 Uiso 1 1 calc R . . C1F C 0.3965(4) 0.0439(3) 0.3302(3) 0.096(2) Uani 1 1 d G . . H1FA H 0.3128 0.0562 0.3197 0.115 Uiso 1 1 calc R . . C1G C 0.3277(3) 0.0642(2) 0.1696(2) 0.0642(12) Uani 1 1 d G . . C1H C 0.3356(4) -0.0270(3) 0.1530(3) 0.104(2) Uani 1 1 d G . . H1HA H 0.4062 -0.0511 0.1712 0.125 Uiso 1 1 calc R . . C1I C 0.2380(6) -0.0823(2) 0.1091(4) 0.122(3) Uani 1 1 d G . . H1IA H 0.2433 -0.1433 0.0980 0.146 Uiso 1 1 calc R . . C1J C 0.1325(5) -0.0463(4) 0.0819(4) 0.134(4) Uani 1 1 d G . . H1JA H 0.0672 -0.0833 0.0526 0.160 Uiso 1 1 calc R . . C1K C 0.1246(5) 0.0449(4) 0.0985(4) 0.160(6) Uani 1 1 d G . . H1KA H 0.0541 0.0689 0.0803 0.192 Uiso 1 1 calc R . . C1L C 0.2223(5) 0.1001(3) 0.1424(3) 0.122(3) Uani 1 1 d G . . H1LA H 0.2170 0.1611 0.1535 0.146 Uiso 1 1 calc R . . C2A C 0.4114(4) 0.4078(3) 0.3407(2) 0.0672(13) Uani 1 1 d G . . C2B C 0.4547(5) 0.4680(3) 0.4009(2) 0.115(3) Uani 1 1 d G . . H2BA H 0.5286 0.4603 0.4279 0.138 Uiso 1 1 calc R . . C2C C 0.3875(6) 0.5398(3) 0.4208(3) 0.131(4) Uani 1 1 d G . . H2CA H 0.4164 0.5801 0.4611 0.157 Uiso 1 1 calc R . . C2D C 0.2770(6) 0.5514(4) 0.3806(4) 0.133(4) Uani 1 1 d G . . H2DA H 0.2320 0.5995 0.3939 0.159 Uiso 1 1 calc R . . C2E C 0.2337(6) 0.4912(4) 0.3204(4) 0.169(6) Uani 1 1 d G . . H2EA H 0.1598 0.4990 0.2934 0.203 Uiso 1 1 calc R . . C2F C 0.3009(6) 0.4194(4) 0.3005(3) 0.141(5) Uani 1 1 d G . . H2FA H 0.2720 0.3792 0.2602 0.169 Uiso 1 1 calc R . . C2G C 0.5418(3) 0.2782(3) 0.39631(16) 0.0627(12) Uani 1 1 d G . . C2H C 0.6693(3) 0.2715(3) 0.4187(2) 0.0826(17) Uani 1 1 d G . . H2HA H 0.7347 0.2873 0.3924 0.099 Uiso 1 1 calc R . . C2I C 0.6989(4) 0.2411(4) 0.4803(2) 0.107(3) Uani 1 1 d G . . H2IA H 0.7842 0.2366 0.4952 0.128 Uiso 1 1 calc R . . C2J C 0.6010(6) 0.2174(4) 0.51948(19) 0.114(3) Uani 1 1 d G . . H2JA H 0.6208 0.1971 0.5607 0.136 Uiso 1 1 calc R . . C2K C 0.4735(5) 0.2242(3) 0.4971(2) 0.109(3) Uani 1 1 d G . . H2KA H 0.4081 0.2083 0.5234 0.130 Uiso 1 1 calc R . . C2L C 0.4439(3) 0.2546(3) 0.4355(2) 0.0826(17) Uani 1 1 d G . . H2LA H 0.3586 0.2591 0.4206 0.099 Uiso 1 1 calc R . . C12 C 0.8799(6) 0.2204(5) 0.0874(3) 0.0771(15) Uani 1 1 d . . . H12A H 0.9185 0.1859 0.1163 0.092 Uiso 1 1 calc R . . C13 C 0.9542(6) 0.2597(5) 0.0442(4) 0.0801(16) Uani 1 1 d . . . H13A H 1.0404 0.2507 0.0437 0.096 Uiso 1 1 calc R . . C14 C 0.9020(5) 0.3123(4) 0.0017(3) 0.0691(14) Uani 1 1 d . . . C15 C 0.7748(6) 0.3205(5) 0.0033(4) 0.0825(17) Uani 1 1 d . . . H15A H 0.7348 0.3540 -0.0258 0.099 Uiso 1 1 calc R . . C16 C 0.7041(6) 0.2792(5) 0.0480(3) 0.0813(17) Uani 1 1 d . . . H16A H 0.6174 0.2869 0.0487 0.098 Uiso 1 1 calc R . . C17 C 0.9881(6) 0.3580(4) -0.0413(3) 0.0788(15) Uani 1 1 d . . . H17A H 1.0725 0.3445 -0.0409 0.095 Uiso 1 1 calc R . . C22 C 0.9331(6) 0.4280(5) 0.1933(4) 0.0854(17) Uani 1 1 d . . . H22A H 0.9701 0.3874 0.2171 0.102 Uiso 1 1 calc R . . C23 C 1.0098(6) 0.4746(5) 0.1540(4) 0.0799(16) Uani 1 1 d . . . H23A H 1.0947 0.4636 0.1505 0.096 Uiso 1 1 calc R . . C24 C 0.9614(6) 0.5350(4) 0.1213(3) 0.0739(14) Uani 1 1 d . . . C25 C 0.8354(7) 0.5466(6) 0.1271(4) 0.095(2) Uani 1 1 d . . . H25A H 0.7982 0.5888 0.1052 0.114 Uiso 1 1 calc R . . C26 C 0.7633(7) 0.4959(6) 0.1652(4) 0.094(2) Uani 1 1 d . . . H26A H 0.6767 0.5034 0.1669 0.113 Uiso 1 1 calc R . . C27 C 1.0453(6) 0.5853(5) 0.0792(4) 0.0847(17) Uani 1 1 d . . . H27A H 1.1309 0.5743 0.0804 0.102 Uiso 1 1 calc R . . C33 C 0.9071(6) 0.2179(9) 0.2826(5) 0.105(3) Uani 1 1 d . A . C34 C 1.0044(9) 0.1802(9) 0.3270(6) 0.154(5) Uani 1 1 d D . . C43 C 0.3684(7) 0.3520(5) 0.1140(4) 0.0869(18) Uani 1 1 d . B . C44 C 0.3812(7) 0.4088(6) 0.0602(5) 0.104(2) Uani 1 1 d D . . O51 O 0.6748(16) -0.0011(10) 0.1083(9) 0.164(5) Uani 0.60 1 d PU . . C52 C 0.753(3) -0.0494(17) 0.1282(17) 0.210(10) Uani 0.60 1 d PU . . H52 H 0.8054 -0.0341 0.1699 0.252 Uiso 0.60 1 calc PR . . C53 C 0.756(3) -0.1435(18) 0.0744(19) 0.225(11) Uani 0.60 1 d PU . . H53 H 0.8126 -0.1862 0.0719 0.270 Uiso 0.60 1 calc PR . . C54 C 0.629(3) -0.1360(19) 0.0292(17) 0.207(10) Uani 0.60 1 d PU . . H54 H 0.5685 -0.1809 0.0038 0.249 Uiso 0.60 1 calc PR . . C55 C 0.633(3) -0.016(2) 0.0396(17) 0.209(10) Uani 0.60 1 d PU . . H55 H 0.6134 0.0218 0.0089 0.251 Uiso 0.60 1 calc PR . . N11 N 0.7555(5) 0.2287(3) 0.0905(3) 0.0729(12) Uani 1 1 d . . . N21 N 0.8110(5) 0.4374(3) 0.1993(3) 0.0718(12) Uani 1 1 d . . . O31 O 0.8556(7) 0.1544(8) 0.2303(4) 0.158(3) Uani 1 1 d . . . O32 O 0.8879(7) 0.2908(6) 0.2978(5) 0.157(4) Uani 1 1 d . . . O41 O 0.4691(6) 0.3309(6) 0.1366(4) 0.143(3) Uani 1 1 d . . . O42 O 0.2583(6) 0.3302(5) 0.1273(4) 0.127(2) Uani 1 1 d . . . F35 F 1.096(2) 0.2466(14) 0.3511(19) 0.206(16) Uani 0.50 1 d PD A 1 F36 F 1.063(2) 0.1179(15) 0.2974(10) 0.205(13) Uani 0.50 1 d PD A 1 F37 F 0.976(3) 0.196(3) 0.3901(8) 0.224(15) Uani 0.50 1 d PD A 1 F35' F 1.1197(17) 0.213(3) 0.3500(13) 0.22(2) Uani 0.50 1 d PD A 2 F36' F 1.091(2) 0.183(4) 0.2802(17) 0.42(3) Uani 0.50 1 d PD A 2 F37' F 0.951(2) 0.127(2) 0.3643(18) 0.246(19) Uani 0.50 1 d PD A 2 F45 F 0.2858(18) 0.4537(16) 0.0478(9) 0.139(7) Uani 0.50 1 d PD B 1 F46 F 0.483(2) 0.468(2) 0.0753(16) 0.191(13) Uani 0.50 1 d PD B 1 F47 F 0.385(4) 0.3662(13) -0.0043(7) 0.170(9) Uani 0.50 1 d PD B 1 F45' F 0.333(4) 0.4833(18) 0.079(2) 0.271(19) Uani 0.50 1 d PD B 2 F46' F 0.485(2) 0.420(3) 0.0340(18) 0.179(12) Uani 0.50 1 d PD B 2 F47' F 0.305(3) 0.361(3) 0.0060(10) 0.35(4) Uani 0.50 1 d PD B 2 loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Ag1 0.0809(4) 0.0983(4) 0.0817(4) 0.0188(3) 0.0381(3) -0.0040(3) Ag2 0.0823(4) 0.0885(4) 0.0977(4) 0.0231(3) 0.0312(3) -0.0189(3) P1 0.0587(7) 0.0556(7) 0.0531(7) 0.0128(5) 0.0142(5) 0.0015(5) P2 0.0600(7) 0.0533(7) 0.0551(7) 0.0140(5) 0.0090(5) -0.0032(5) C1 0.059(3) 0.051(3) 0.052(2) 0.0124(19) 0.0099(19) -0.0026(19) C1A 0.082(3) 0.053(3) 0.062(3) 0.020(2) 0.013(2) 0.003(2) C1B 0.095(5) 0.081(4) 0.118(6) 0.044(4) -0.004(4) 0.007(3) C1C 0.130(7) 0.108(6) 0.161(9) 0.072(6) -0.031(7) 0.003(5) C1D 0.182(10) 0.093(6) 0.112(6) 0.057(5) -0.009(7) 0.010(6) C1E 0.198(10) 0.086(5) 0.097(6) 0.037(4) 0.058(6) 0.011(6) C1F 0.127(6) 0.088(5) 0.089(5) 0.039(4) 0.041(4) 0.025(4) C1G 0.071(3) 0.063(3) 0.056(3) 0.006(2) 0.013(2) -0.002(2) C1H 0.091(5) 0.080(5) 0.127(6) -0.014(4) 0.003(4) 0.003(3) C1I 0.111(6) 0.075(5) 0.158(8) -0.022(5) -0.005(6) -0.006(4) C1J 0.127(7) 0.111(7) 0.133(8) -0.033(6) -0.021(6) -0.011(5) C1K 0.114(7) 0.130(8) 0.196(11) -0.059(8) -0.075(7) 0.034(6) C1L 0.111(6) 0.106(6) 0.126(7) -0.027(5) -0.050(5) 0.033(5) C2A 0.077(3) 0.058(3) 0.065(3) 0.008(2) 0.008(2) 0.003(2) C2B 0.132(7) 0.080(5) 0.117(6) -0.023(4) -0.017(5) 0.026(4) C2C 0.179(9) 0.077(5) 0.118(6) -0.029(5) -0.022(6) 0.029(5) C2D 0.137(7) 0.101(6) 0.141(8) -0.037(6) -0.023(6) 0.047(5) C2E 0.148(9) 0.149(9) 0.187(11) -0.040(8) -0.060(8) 0.078(8) C2F 0.154(8) 0.107(6) 0.137(7) -0.041(6) -0.063(6) 0.066(6) C2G 0.078(3) 0.055(3) 0.054(3) 0.011(2) 0.004(2) 0.001(2) C2H 0.088(4) 0.078(4) 0.082(4) 0.015(3) 0.000(3) 0.018(3) C2I 0.122(6) 0.110(6) 0.089(5) 0.016(4) -0.022(5) 0.042(5) C2J 0.189(10) 0.074(4) 0.072(4) 0.014(3) -0.025(5) 0.020(5) C2K 0.160(8) 0.094(5) 0.073(4) 0.031(4) 0.019(5) -0.007(5) C2L 0.093(4) 0.086(4) 0.070(4) 0.026(3) 0.013(3) -0.006(3) C12 0.068(3) 0.085(4) 0.086(4) 0.029(3) 0.026(3) 0.013(3) C13 0.068(3) 0.090(4) 0.089(4) 0.026(3) 0.032(3) 0.007(3) C14 0.070(3) 0.066(3) 0.068(3) 0.003(3) 0.020(2) -0.007(2) C15 0.087(4) 0.080(4) 0.088(4) 0.031(3) 0.028(3) 0.005(3) C16 0.074(3) 0.096(5) 0.084(4) 0.033(3) 0.029(3) 0.012(3) C17 0.082(4) 0.078(4) 0.080(4) 0.023(3) 0.025(3) 0.001(3) C22 0.076(4) 0.091(5) 0.093(4) 0.029(4) 0.020(3) 0.004(3) C23 0.068(3) 0.087(4) 0.091(4) 0.032(3) 0.024(3) 0.001(3) C24 0.076(3) 0.069(3) 0.075(3) 0.011(3) 0.020(3) -0.009(3) C25 0.083(4) 0.110(6) 0.101(5) 0.046(4) 0.016(4) 0.003(4) C26 0.073(4) 0.112(6) 0.108(5) 0.049(4) 0.024(3) 0.001(3) C27 0.074(4) 0.095(5) 0.087(4) 0.017(4) 0.018(3) 0.009(3) C33 0.054(3) 0.172(9) 0.110(6) 0.082(6) 0.020(4) 0.018(4) C34 0.079(6) 0.254(17) 0.139(9) 0.038(10) 0.006(6) 0.059(9) C43 0.078(4) 0.113(5) 0.082(4) 0.036(4) 0.023(3) 0.024(4) C44 0.082(5) 0.125(7) 0.118(7) 0.051(5) 0.002(5) 0.030(5) O51 0.180(12) 0.131(9) 0.182(11) 0.002(8) 0.029(9) 0.054(8) C52 0.200(18) 0.151(15) 0.245(18) -0.061(13) -0.045(15) 0.067(12) C53 0.196(19) 0.158(14) 0.30(2) -0.060(15) 0.024(17) 0.064(14) C54 0.21(2) 0.175(13) 0.20(2) -0.027(14) 0.006(16) -0.024(16) C55 0.21(2) 0.188(15) 0.198(15) -0.047(16) -0.015(18) 0.049(15) N11 0.072(3) 0.075(3) 0.079(3) 0.021(2) 0.035(2) 0.006(2) N21 0.070(3) 0.075(3) 0.071(3) 0.019(2) 0.017(2) -0.009(2) O31 0.086(4) 0.270(11) 0.125(5) 0.060(7) 0.009(4) 0.007(5) O32 0.121(5) 0.146(6) 0.247(10) 0.115(7) 0.067(6) 0.050(5) O41 0.106(4) 0.230(8) 0.133(5) 0.105(5) 0.036(4) 0.070(5) O42 0.091(4) 0.152(6) 0.144(5) 0.045(4) 0.032(3) -0.002(3) F35 0.108(13) 0.180(14) 0.29(3) -0.005(16) -0.108(18) 0.014(11) F36 0.21(2) 0.206(18) 0.204(16) -0.004(14) -0.052(16) 0.153(19) F37 0.19(3) 0.41(4) 0.100(9) 0.082(17) 0.008(11) 0.12(3) F35 0.100(13) 0.43(6) 0.19(2) 0.15(3) 0.028(12) 0.070(19) F36 0.072(10) 0.69(9) 0.44(6) -0.10(6) 0.03(2) 0.04(3) F37 0.095(9) 0.39(4) 0.32(4) 0.29(3) 0.007(18) 0.024(19) F45 0.143(11) 0.183(17) 0.121(10) 0.067(9) 0.004(8) 0.104(12) F46 0.129(15) 0.22(2) 0.22(2) 0.130(19) -0.040(14) -0.061(16) F47 0.28(3) 0.162(14) 0.096(10) 0.045(9) 0.078(15) 0.086(16) F45 0.33(5) 0.145(19) 0.39(5) 0.11(3) 0.12(3) 0.11(3) F46 0.156(17) 0.26(3) 0.19(2) 0.16(2) 0.077(17) 0.081(18) F47 0.21(3) 0.76(12) 0.124(18) 0.18(4) 0.022(17) 0.07(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 Ag1 N11 2.199(4) . ? Ag1 P1 2.3604(13) . ? Ag1 O31 2.506(7) . ? Ag1 Ag2 3.0479(8) . ? Ag2 N21 2.217(5) . ? Ag2 P2 2.3658(14) . ? Ag2 O32 2.496(7) . ? P1 C1A 1.812(3) . ? P1 C1 1.812(5) . ? P1 C1G 1.820(3) . ? P2 C2G 1.819(3) . ? P2 C2A 1.823(3) . ? P2 C1 1.835(5) . ? C1A C1B 1.3900 . ? C1A C1F 1.3900 . ? C1B C1C 1.3900 . ? C1C C1D 1.3900 . ? C1D C1E 1.3900 . ? C1E C1F 1.3900 . ? C1G C1H 1.3900 . ? C1G C1L 1.3900 . ? C1H C1I 1.3900 . ? C1I C1J 1.3900 . ? C1J C1K 1.3900 . ? C1K C1L 1.3900 . ? C2A C2B 1.3900 . ? C2A C2F 1.3900 . ? C2B C2C 1.3900 . ? C2C C2D 1.3900 . ? C2D C2E 1.3900 . ? C2E C2F 1.3900 . ? C2G C2H 1.3900 . ? C2G C2L 1.3900 . ? C2H C2I 1.3900 . ? C2I C2J 1.3900 . ? C2J C2K 1.3900 . ? C2K C2L 1.3900 . ? C12 N11 1.331(8) . ? C12 C13 1.369(9) . ? C13 C14 1.369(9) . ? C14 C15 1.356(9) . ? C14 C17 1.485(8) . ? C15 C16 1.383(9) . ? C16 N11 1.343(8) . ? C17 C27 1.285(10) 2_765 ? C22 N21 1.317(8) . ? C22 C23 1.384(9) . ? C23 C24 1.322(9) . ? C24 C25 1.365(9) . ? C24 C27 1.496(9) . ? C25 C26 1.376(10) . ? C26 N21 1.313(9) . ? C27 C17 1.285(10) 2_765 ? C33 O32 1.149(13) . ? C33 O31 1.329(14) . ? C33 C34 1.506(12) . ? C34 F35 1.272(17) . ? C34 F36 1.280(15) . ? C34 F37 1.293(15) . ? C34 F37 1.300(16) . ? C34 F35 1.314(16) . ? C34 F36 1.355(19) . ? C43 O41 1.205(8) . ? C43 O42 1.228(9) . ? C43 C44 1.478(11) . ? C44 F46 1.253(14) . ? C44 F45 1.300(12) . ? C44 F46 1.303(15) . ? C44 F45 1.307(17) . ? C44 F47 1.337(19) . ? C44 F47 1.343(14) . ? O51 C52 1.24(3) . ? O51 C55 1.36(3) . ? C52 C53 1.65(3) . ? C53 C54 1.56(4) . ? C54 C55 1.80(4) . ? F35 F37 1.70(4) . ? F35 F36 1.38(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 N11 Ag1 P1 157.50(15) . . ? N11 Ag1 O31 88.0(2) . . ? P1 Ag1 O31 114.26(18) . . ? N11 Ag1 Ag2 89.72(14) . . ? P1 Ag1 Ag2 90.00(4) . . ? O31 Ag1 Ag2 82.4(3) . . ? N21 Ag2 P2 155.30(15) . . ? N21 Ag2 O32 88.8(2) . . ? P2 Ag2 O32 114.75(18) . . ? N21 Ag2 Ag1 102.22(13) . . ? P2 Ag2 Ag1 90.08(4) . . ? O32 Ag2 Ag1 79.4(2) . . ? C1A P1 C1 105.8(2) . . ? C1A P1 C1G 101.9(2) . . ? C1 P1 C1G 103.6(2) . . ? C1A P1 Ag1 114.28(14) . . ? C1 P1 Ag1 113.57(16) . . ? C1G P1 Ag1 116.33(16) . . ? C2G P2 C2A 101.7(2) . . ? C2G P2 C1 105.7(2) . . ? C2A P2 C1 103.8(2) . . ? C2G P2 Ag2 114.76(13) . . ? C2A P2 Ag2 116.26(18) . . ? C1 P2 Ag2 113.17(16) . . ? P1 C1 P2 113.6(3) . . ? C1B C1A C1F 120.0 . . ? C1B C1A P1 118.7(2) . . ? C1F C1A P1 121.2(2) . . ? C1C C1B C1A 120.0 . . ? C1B C1C C1D 120.0 . . ? C1E C1D C1C 120.0 . . ? C1F C1E C1D 120.0 . . ? C1E C1F C1A 120.0 . . ? C1H C1G C1L 120.0 . . ? C1H C1G P1 118.2(2) . . ? C1L C1G P1 121.7(2) . . ? C1I C1H C1G 120.0 . . ? C1H C1I C1J 120.0 . . ? C1I C1J C1K 120.0 . . ? C1J C1K C1L 120.0 . . ? C1K C1L C1G 120.0 . . ? C2B C2A C2F 120.0 . . ? C2B C2A P2 118.1(2) . . ? C2F C2A P2 121.9(2) . . ? C2C C2B C2A 120.0 . . ? C2D C2C C2B 120.0 . . ? C2C C2D C2E 120.0 . . ? C2F C2E C2D 120.0 . . ? C2E C2F C2A 120.0 . . ? C2H C2G C2L 120.0 . . ? C2H C2G P2 118.5(2) . . ? C2L C2G P2 121.5(2) . . ? C2G C2H C2I 120.0 . . ? C2J C2I C2H 120.0 . . ? C2K C2J C2I 120.0 . . ? C2J C2K C2L 120.0 . . ? C2K C2L C2G 120.0 . . ? N11 C12 C13 123.7(6) . . ? C12 C13 C14 120.2(6) . . ? C15 C14 C13 117.0(5) . . ? C15 C14 C17 124.7(6) . . ? C13 C14 C17 118.3(5) . . ? C14 C15 C16 120.5(6) . . ? N11 C16 C15 122.7(6) . . ? C27 C17 C14 124.9(6) 2_765 . ? N21 C22 C23 124.2(7) . . ? C24 C23 C22 119.4(6) . . ? C23 C24 C25 117.5(6) . . ? C23 C24 C27 119.0(6) . . ? C25 C24 C27 123.4(6) . . ? C24 C25 C26 120.0(7) . . ? N21 C26 C25 123.0(7) . . ? C17 C27 C24 127.1(6) 2_765 . ? O32 C33 O31 131.4(9) . . ? O32 C33 C34 119.6(11) . . ? O31 C33 C34 109.0(10) . . ? F35 C34 F36 81(2) . . ? F35 C34 F37 114(2) . . ? F36 C34 F37 92(2) . . ? F35 C34 F37 87(2) . . ? F36 C34 F37 130(2) . . ? F37 C34 F37 50(2) . . ? F35 C34 F35 26(2) . . ? F36 C34 F35 105(2) . . ? F37 C34 F35 124(2) . . ? F37 C34 F35 81(2) . . ? F35 C34 F36 63(2) . . ? F36 C34 F36 50(3) . . ? F37 C34 F36 142(3) . . ? F37 C34 F36 150(2) . . ? F35 C34 F36 72(3) . . ? F35 C34 C33 128.8(19) . . ? F36 C34 C33 117.4(12) . . ? F37 C34 C33 112.4(12) . . ? F37 C34 C33 107.7(14) . . ? F35 C34 C33 106.1(14) . . ? F36 C34 C33 92.0(19) . . ? O41 C43 O42 129.4(8) . . ? O41 C43 C44 114.0(7) . . ? O42 C43 C44 116.5(6) . . ? F46 C44 F45 122.2(15) . . ? F46 C44 F46 46.5(16) . . ? F45 C44 F46 105.5(17) . . ? F46 C44 F45 113(2) . . ? F45 C44 F45 36(2) . . ? F46 C44 F45 77(2) . . ? F46 C44 F47 100.3(19) . . ? F45 C44 F47 73(2) . . ? F46 C44 F47 141.0(18) . . ? F45 C44 F47 108(2) . . ? F46 C44 F47 62.5(15) . . ? F45 C44 F47 98.1(15) . . ? F46 C44 F47 107.3(18) . . ? F45 C44 F47 127(2) . . ? F47 C44 F47 38.2(15) . . ? F46 C44 C43 120.8(10) . . ? F45 C44 C43 116.5(12) . . ? F46 C44 C43 111.5(12) . . ? F45 C44 C43 109.2(19) . . ? F47 C44 C43 103.2(15) . . ? F47 C44 C43 116.6(11) . . ? C52 O51 C55 117(2) . . ? O51 C52 C53 114(2) . . ? C54 C53 C52 95.3(18) . . ? C53 C54 C55 101(2) . . ? O51 C55 C54 95(2) . . ? C12 N11 C16 115.9(5) . . ? C12 N11 Ag1 122.1(4) . . ? C16 N11 Ag1 121.8(4) . . ? C26 N21 C22 115.7(6) . . ? C26 N21 Ag2 121.9(4) . . ? C22 N21 Ag2 122.4(4) . . ? C33 O31 Ag1 118.3(7) . . ? C33 O32 Ag2 126.3(8) . . ? C34 F35 F37 48.9(12) . . ? C34 F37 F35 49.7(13) . . ? C34 F35 F36 61.3(15) . . ? C34 F36 F35 55.5(13) . . ? _diffrn_measured_fraction_theta_max 0.958 _diffrn_reflns_theta_full 27.59 _diffrn_measured_fraction_theta_full 0.958 _refine_diff_density_max 1.270 _refine_diff_density_min -0.924 _refine_diff_density_rms 0.146 data_01001e _database_code_CSD 165407 _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C90 H80 Ag4 F12 N4 O8 P4' _chemical_formula_weight 2128.94 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source 'C' 'C' 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'H' 'H' 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'N' 'N' 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'O' 'O' 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'F' 'F' 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' '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 ? _symmetry_space_group_name_H-M ? loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 15.079(3) _cell_length_b 17.850(4) _cell_length_c 20.232(4) _cell_angle_alpha 80.72(3) _cell_angle_beta 86.72(3) _cell_angle_gamma 75.02(3) _cell_volume 5190.7(18) _cell_formula_units_Z 2 _cell_measurement_temperature 200(2) _cell_measurement_reflns_used ? _cell_measurement_theta_min ? _cell_measurement_theta_max ? _exptl_crystal_description ? _exptl_crystal_colour ? _exptl_crystal_size_max 0.43 _exptl_crystal_size_mid 0.23 _exptl_crystal_size_min 0.08 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.362 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 2136 _exptl_absorpt_coefficient_mu 0.875 _exptl_absorpt_correction_type ? _exptl_absorpt_correction_T_min 0.7046 _exptl_absorpt_correction_T_max 0.9372 _exptl_absorpt_process_details ? _exptl_special_details ; ? ; _diffrn_ambient_temperature 200(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 ? _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 29338 _diffrn_reflns_av_R_equivalents 0.0522 _diffrn_reflns_av_sigmaI/netI 0.0955 _diffrn_reflns_limit_h_min -18 _diffrn_reflns_limit_h_max 18 _diffrn_reflns_limit_k_min -22 _diffrn_reflns_limit_k_max 22 _diffrn_reflns_limit_l_min -24 _diffrn_reflns_limit_l_max 24 _diffrn_reflns_theta_min 2.74 _diffrn_reflns_theta_max 26.09 _reflns_number_total 20373 _reflns_number_gt 13493 _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^)+(0.1668P)^2^+53.3256P] 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 20373 _refine_ls_number_parameters 1099 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.1616 _refine_ls_R_factor_gt 0.1168 _refine_ls_wR_factor_ref 0.3508 _refine_ls_wR_factor_gt 0.3223 _refine_ls_goodness_of_fit_ref 1.078 _refine_ls_restrained_S_all 1.078 _refine_ls_shift/su_max 0.174 _refine_ls_shift/su_mean 0.004 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 0.77742(6) 0.91841(6) 0.18801(5) 0.0551(3) Uani 1 1 d . . . Ag2 Ag 0.40501(6) 0.47927(5) 0.25706(5) 0.0534(3) Uani 1 1 d . . . Ag3 Ag 0.26314(6) 0.31684(6) 0.25747(4) 0.0517(3) Uani 1 1 d . . . Ag4 Ag 0.92786(6) 0.89759(6) 0.34587(5) 0.0527(3) Uani 1 1 d . . . P1 P 0.87043(18) 0.82452(16) 0.12773(14) 0.0385(6) Uani 1 1 d . . . P2 P 0.55103(19) 0.41808(16) 0.21662(14) 0.0389(6) Uani 1 1 d . . . P3 P 0.24255(19) 0.26302(17) 0.16201(14) 0.0403(6) Uani 1 1 d . . . P4 P 1.0711(2) 0.92954(18) 0.33782(15) 0.0449(7) Uani 1 1 d . . . N1 N 0.6573(7) 0.9537(7) 0.2535(5) 0.055(3) Uani 1 1 d . . . N2 N 0.3017(7) 0.5235(6) 0.3328(6) 0.058(3) Uani 1 1 d . . . N3 N 0.1589(7) 0.3647(6) 0.3344(5) 0.052(2) Uani 1 1 d . . . N4 N 0.8059(7) 0.9360(6) 0.4117(5) 0.048(2) Uani 1 1 d . . . O1 O 0.8609(9) 1.0043(6) 0.2435(6) 0.092(4) Uani 1 1 d . . . O2 O 0.7715(7) 1.0686(6) 0.1576(5) 0.073(3) Uani 1 1 d . . . O3 O 0.2890(7) 0.5786(6) 0.1631(5) 0.071(3) Uani 1 1 d . . . O4 O 0.2693(7) 0.4583(6) 0.1928(6) 0.083(3) Uani 1 1 d . . . O5 O 0.3575(7) 0.2143(5) 0.3644(5) 0.065(2) Uani 1 1 d . . . O6 O 0.3876(6) 0.3278(5) 0.3227(4) 0.056(2) Uani 1 1 d . . . O7 O 0.8530(6) 0.8105(5) 0.3081(4) 0.056(2) Uani 1 1 d . . . O8 O 0.9257(7) 0.7379(6) 0.3975(5) 0.077(3) Uani 1 1 d . . . C1 C 0.5500(7) 0.3187(6) 0.2038(6) 0.043(2) Uani 1 1 d . . . H1A H 0.6120 0.2911 0.1893 0.051 Uiso 1 1 calc R . . H1B H 0.5347 0.2891 0.2468 0.051 Uiso 1 1 calc R . . C2 C 0.4805(7) 0.3204(6) 0.1514(6) 0.041(2) Uani 1 1 d . . . H2A H 0.5010 0.3427 0.1069 0.049 Uiso 1 1 calc R . . H2B H 0.4204 0.3548 0.1623 0.049 Uiso 1 1 calc R . . C3 C 0.4693(8) 0.2385(7) 0.1486(6) 0.048(3) Uani 1 1 d . . . H3A H 0.4397 0.2200 0.1908 0.058 Uiso 1 1 calc R . . H3B H 0.5310 0.2023 0.1456 0.058 Uiso 1 1 calc R . . C4 C 0.4122(8) 0.2342(7) 0.0896(6) 0.053(3) Uani 1 1 d . . . H4A H 0.4433 0.2511 0.0475 0.063 Uiso 1 1 calc R . . H4B H 0.4120 0.1787 0.0901 0.063 Uiso 1 1 calc R . . C5 C 0.3128(8) 0.2833(7) 0.0880(6) 0.046(3) Uani 1 1 d . . . H5A H 0.2832 0.2748 0.0484 0.055 Uiso 1 1 calc R . . H5B H 0.3131 0.3394 0.0819 0.055 Uiso 1 1 calc R . . C6 C 0.9789(7) 0.7794(6) 0.1705(6) 0.043(2) Uani 1 1 d . . . H6A H 0.9671 0.7500 0.2146 0.052 Uiso 1 1 calc R . . H6B H 1.0189 0.7417 0.1437 0.052 Uiso 1 1 calc R . . C7 C 1.0285(7) 0.8424(6) 0.1808(5) 0.040(2) Uani 1 1 d . . . H7A H 1.0487 0.8659 0.1366 0.048 Uiso 1 1 calc R . . H7B H 0.9847 0.8846 0.2009 0.048 Uiso 1 1 calc R . . C8 C 1.1110(7) 0.8092(7) 0.2255(5) 0.045(3) Uani 1 1 d . . . H8A H 1.0893 0.7933 0.2715 0.054 Uiso 1 1 calc R . . H8B H 1.1493 0.7614 0.2094 0.054 Uiso 1 1 calc R . . C9 C 1.1700(8) 0.8651(8) 0.2282(6) 0.051(3) Uani 1 1 d . . . H9A H 1.1941 0.8786 0.1825 0.061 Uiso 1 1 calc R . . H9B H 1.2232 0.8375 0.2569 0.061 Uiso 1 1 calc R . . C10 C 1.1233(9) 0.9406(7) 0.2543(6) 0.051(3) Uani 1 1 d . . . H10A H 1.0750 0.9714 0.2224 0.061 Uiso 1 1 calc R . . H10B H 1.1691 0.9715 0.2547 0.061 Uiso 1 1 calc R . . C11 C 0.6048(16) 1.0282(9) 0.2548(11) 0.111(9) Uani 1 1 d . . . H11 H 0.6172 1.0679 0.2211 0.133 Uiso 1 1 calc R . . C12 C 0.5420(10) 1.0494(8) 0.2959(7) 0.057(4) Uani 1 1 d . . . H12 H 0.5090 1.1031 0.2906 0.069 Uiso 1 1 calc R . . C13 C 0.5172(8) 0.9967(7) 0.3509(6) 0.047(3) Uani 1 1 d . . . C14 C 0.5688(8) 0.9214(7) 0.3545(6) 0.054(3) Uani 1 1 d . . . H14 H 0.5589 0.8824 0.3899 0.065 Uiso 1 1 calc R . . C15 C 0.6358(9) 0.9021(7) 0.3060(6) 0.056(3) Uani 1 1 d . . . H15 H 0.6696 0.8487 0.3094 0.068 Uiso 1 1 calc R . . C21 C 0.2998(9) 0.4820(8) 0.3947(6) 0.055(3) Uani 1 1 d . . . H21 H 0.3498 0.4378 0.4072 0.066 Uiso 1 1 calc R . . C22 C 0.2299(9) 0.4998(7) 0.4408(6) 0.054(3) Uani 1 1 d . . . H22 H 0.2326 0.4685 0.4837 0.065 Uiso 1 1 calc R . . C23 C 0.1557(8) 0.5635(6) 0.4245(6) 0.046(3) Uani 1 1 d . . . C24 C 0.1632(9) 0.6088(6) 0.3572(6) 0.046(3) Uani 1 1 d . . . H24 H 0.1164 0.6549 0.3434 0.055 Uiso 1 1 calc R . . C25 C 0.2366(14) 0.5862(7) 0.3137(10) 0.105(9) Uani 1 1 d . . . H25 H 0.2393 0.6160 0.2706 0.126 Uiso 1 1 calc R . . C31 C 0.1582(8) 0.3311(7) 0.3998(6) 0.050(3) Uani 1 1 d . . . H31 H 0.2086 0.2886 0.4151 0.060 Uiso 1 1 calc R . . C32 C 0.0885(8) 0.3552(7) 0.4452(6) 0.048(3) Uani 1 1 d . . . H32 H 0.0913 0.3287 0.4900 0.057 Uiso 1 1 calc R . . C33 C 0.0131(7) 0.4194(6) 0.4247(5) 0.040(2) Uani 1 1 d . . . C34 C 0.0156(9) 0.4553(8) 0.3601(7) 0.056(3) Uani 1 1 d . . . H34 H -0.0329 0.4989 0.3437 0.068 Uiso 1 1 calc R . . C35 C 0.0896(9) 0.4278(7) 0.3180(6) 0.052(3) Uani 1 1 d . . . H35 H 0.0906 0.4563 0.2741 0.063 Uiso 1 1 calc R . . C36 C -0.0646(8) 0.4457(7) 0.4683(5) 0.043(2) Uani 1 1 d . . . H36 H -0.1101 0.4915 0.4514 0.052 Uiso 1 1 calc R . . C37 C -0.0770(8) 0.4107(7) 0.5296(6) 0.045(3) Uani 1 1 d . . . H37 H -0.0314 0.3647 0.5458 0.054 Uiso 1 1 calc R . . C41 C 0.7531(10) 1.0090(9) 0.4077(7) 0.065(4) Uani 1 1 d . . . H41 H 0.7660 1.0458 0.3715 0.078 Uiso 1 1 calc R . . C42 C 0.6823(10) 1.0373(8) 0.4499(7) 0.068(4) Uani 1 1 d . . . H42 H 0.6500 1.0911 0.4428 0.081 Uiso 1 1 calc R . . C43 C 0.6579(7) 0.9858(7) 0.5039(5) 0.043(2) Uani 1 1 d . . . C44 C 0.7093(10) 0.9103(8) 0.5102(7) 0.065(4) Uani 1 1 d . . . H44 H 0.6962 0.8727 0.5456 0.078 Uiso 1 1 calc R . . C45 C 0.7815(11) 0.8872(8) 0.4649(7) 0.069(4) Uani 1 1 d . . . H45 H 0.8158 0.8340 0.4718 0.083 Uiso 1 1 calc R . . C46 C 0.5822(8) 1.0155(7) 0.5493(6) 0.046(3) Uani 1 1 d . . . H46 H 0.5487 1.0688 0.5391 0.056 Uiso 1 1 calc R . . C47 C 0.5581(8) 0.9743(7) 0.6020(6) 0.047(3) Uani 1 1 d . . . H47 H 0.5912 0.9209 0.6116 0.057 Uiso 1 1 calc R . . C91 C 0.8200(10) 1.0637(7) 0.2050(6) 0.053(3) Uani 1 1 d . . . C92 C 0.8088(17) 1.1538(11) 0.2206(5) 0.109(9) Uani 1 1 d . . . C93 C 0.2499(9) 0.5279(9) 0.1639(6) 0.058(4) Uani 1 1 d . . . C94 C 0.1470(12) 0.5621(11) 0.1280(6) 0.078(5) Uani 1 1 d . . . C95 C 0.3983(8) 0.2663(6) 0.3631(6) 0.046(3) Uani 1 1 d . . . C96 C 0.4667(15) 0.2559(10) 0.4171(10) 0.093(6) Uani 1 1 d . . . C97 C 0.8733(8) 0.7518(7) 0.3491(6) 0.051(3) Uani 1 1 d . . . C98 C 0.8260(16) 0.6892(9) 0.3408(13) 0.101(7) Uani 1 1 d . . . C101 C 0.8230(8) 0.7422(7) 0.1171(6) 0.049(3) Uani 1 1 d . . . C102 C 0.8748(11) 0.6658(8) 0.1261(8) 0.069(4) Uani 1 1 d . . . H102 H 0.9381 0.6541 0.1363 0.083 Uiso 1 1 calc R . . C103 C 0.8338(16) 0.6051(9) 0.1203(11) 0.099(6) Uani 1 1 d . . . H103 H 0.8706 0.5526 0.1269 0.118 Uiso 1 1 calc R . . C104 C 0.7472(17) 0.6174(13) 0.1061(10) 0.097(6) Uani 1 1 d . . . H104 H 0.7210 0.5750 0.1034 0.117 Uiso 1 1 calc R . . C105 C 0.6950(15) 0.6941(16) 0.0953(9) 0.104(7) Uani 1 1 d . . . H105 H 0.6324 0.7042 0.0836 0.124 Uiso 1 1 calc R . . C106 C 0.7320(11) 0.7586(10) 0.1011(8) 0.072(4) Uani 1 1 d . . . H106 H 0.6951 0.8110 0.0941 0.086 Uiso 1 1 calc R . . C107 C 0.9075(7) 0.8612(7) 0.0446(5) 0.041(2) Uani 1 1 d . . . C108 C 0.8854(9) 0.9421(7) 0.0234(7) 0.057(3) Uani 1 1 d . . . H108 H 0.8463 0.9767 0.0500 0.068 Uiso 1 1 calc R . . C109 C 0.9210(10) 0.9710(9) -0.0365(7) 0.065(4) Uani 1 1 d . . . H109 H 0.9080 1.0261 -0.0506 0.078 Uiso 1 1 calc R . . C110 C 0.9746(9) 0.9213(10) -0.0756(7) 0.068(4) Uani 1 1 d . . . H110 H 0.9997 0.9425 -0.1163 0.082 Uiso 1 1 calc R . . C111 C 0.9932(10) 0.8416(10) -0.0577(7) 0.069(4) Uani 1 1 d . . . H111 H 1.0275 0.8076 -0.0869 0.083 Uiso 1 1 calc R . . C112 C 0.9610(9) 0.8116(8) 0.0037(6) 0.054(3) Uani 1 1 d . . . H112 H 0.9759 0.7565 0.0178 0.065 Uiso 1 1 calc R . . C201 C 0.5819(7) 0.4608(6) 0.1345(5) 0.038(2) Uani 1 1 d . . . C202 C 0.5256(8) 0.5302(7) 0.1021(6) 0.049(3) Uani 1 1 d . . . H202 H 0.4722 0.5563 0.1245 0.058 Uiso 1 1 calc R . . C203 C 0.5465(10) 0.5621(7) 0.0369(6) 0.056(3) Uani 1 1 d . . . H203 H 0.5091 0.6102 0.0154 0.068 Uiso 1 1 calc R . . C204 C 0.6221(9) 0.5223(8) 0.0048(7) 0.056(3) Uani 1 1 d . . . H204 H 0.6353 0.5422 -0.0400 0.067 Uiso 1 1 calc R . . C205 C 0.6784(9) 0.4556(7) 0.0352(7) 0.056(3) Uani 1 1 d . . . H205 H 0.7312 0.4299 0.0119 0.067 Uiso 1 1 calc R . . C206 C 0.6600(8) 0.4246(7) 0.0995(6) 0.049(3) Uani 1 1 d . . . H206 H 0.7007 0.3779 0.1205 0.059 Uiso 1 1 calc R . . C207 C 0.6538(9) 0.4045(7) 0.2647(6) 0.053(3) Uani 1 1 d . . . C208 C 0.6893(11) 0.3368(8) 0.3072(8) 0.070(4) Uani 1 1 d . . . H208 H 0.6596 0.2953 0.3113 0.083 Uiso 1 1 calc R . . C209 C 0.7662(14) 0.3267(11) 0.3440(9) 0.098(6) Uani 1 1 d . . . H209 H 0.7868 0.2801 0.3750 0.118 Uiso 1 1 calc R . . C210 C 0.8130(13) 0.3834(14) 0.3361(11) 0.109(7) Uani 1 1 d . . . H210 H 0.8683 0.3755 0.3596 0.131 Uiso 1 1 calc R . . C211 C 0.7791(15) 0.4532(14) 0.2933(14) 0.127(9) Uani 1 1 d . . . H211 H 0.8093 0.4944 0.2887 0.152 Uiso 1 1 calc R . . C212 C 0.7010(14) 0.4617(11) 0.2577(11) 0.112(8) Uani 1 1 d . . . H212 H 0.6792 0.5085 0.2273 0.134 Uiso 1 1 calc R . . C301 C 0.1255(8) 0.3025(7) 0.1342(6) 0.047(3) Uani 1 1 d . . . C302 C 0.0558(9) 0.2965(10) 0.1814(8) 0.073(4) Uani 1 1 d . . . H302 H 0.0716 0.2710 0.2257 0.088 Uiso 1 1 calc R . . C303 C -0.0387(10) 0.3277(11) 0.1650(11) 0.089(6) Uani 1 1 d . . . H303 H -0.0859 0.3196 0.1964 0.107 Uiso 1 1 calc R . . C304 C -0.0588(12) 0.3692(10) 0.1032(12) 0.088(6) Uani 1 1 d . . . H304 H -0.1215 0.3912 0.0919 0.105 Uiso 1 1 calc R . . C305 C 0.0099(14) 0.3812(11) 0.0542(12) 0.105(7) Uani 1 1 d . . . H305 H -0.0059 0.4118 0.0116 0.126 Uiso 1 1 calc R . . C306 C 0.1010(10) 0.3465(9) 0.0712(8) 0.071(4) Uani 1 1 d . . . H306 H 0.1481 0.3528 0.0391 0.085 Uiso 1 1 calc R . . C307 C 0.2633(8) 0.1568(7) 0.1710(6) 0.047(3) Uani 1 1 d . . . C308 C 0.2432(9) 0.1216(8) 0.1184(7) 0.059(3) Uani 1 1 d . . . H308 H 0.2091 0.1521 0.0810 0.071 Uiso 1 1 calc R . . C309 C 0.2749(10) 0.0403(9) 0.1228(10) 0.078(5) Uani 1 1 d . . . H309 H 0.2656 0.0156 0.0865 0.094 Uiso 1 1 calc R . . C310 C 0.3190(11) -0.0042(9) 0.1783(10) 0.081(5) Uani 1 1 d . . . H310 H 0.3391 -0.0596 0.1809 0.097 Uiso 1 1 calc R . . C311 C 0.3339(10) 0.0306(9) 0.2293(8) 0.071(4) Uani 1 1 d . . . H311 H 0.3625 -0.0012 0.2685 0.085 Uiso 1 1 calc R . . C312 C 0.3090(9) 0.1108(8) 0.2266(7) 0.058(3) Uani 1 1 d . . . H312 H 0.3230 0.1342 0.2624 0.070 Uiso 1 1 calc R . . C401 C 1.0588(9) 1.0241(7) 0.3656(6) 0.055(3) Uani 1 1 d . . . C402 C 0.9918(11) 1.0470(9) 0.4122(8) 0.079(5) Uani 1 1 d . . . H402 H 0.9543 1.0127 0.4295 0.095 Uiso 1 1 calc R . . C403 C 0.9769(15) 1.1176(12) 0.4348(11) 0.106(7) Uani 1 1 d . . . H403 H 0.9301 1.1312 0.4675 0.127 Uiso 1 1 calc R . . C404 C 1.0288(16) 1.1687(10) 0.4106(10) 0.098(6) Uani 1 1 d . . . H404 H 1.0198 1.2174 0.4265 0.118 Uiso 1 1 calc R . . C405 C 1.0915(19) 1.1480(11) 0.3646(11) 0.115(8) Uani 1 1 d . . . H405 H 1.1271 1.1839 0.3474 0.138 Uiso 1 1 calc R . . C406 C 1.1098(15) 1.0775(10) 0.3393(9) 0.091(6) Uani 1 1 d . . . H406 H 1.1553 1.0660 0.3054 0.109 Uiso 1 1 calc R . . C407 C 1.1638(9) 0.8633(7) 0.3883(6) 0.052(3) Uani 1 1 d . . . C408 C 1.1489(11) 0.7931(8) 0.4229(7) 0.064(3) Uani 1 1 d . . . H408 H 1.0909 0.7821 0.4200 0.076 Uiso 1 1 calc R . . C409 C 1.2161(12) 0.7399(8) 0.4608(8) 0.075(4) Uani 1 1 d . . . H409 H 1.2048 0.6919 0.4826 0.090 Uiso 1 1 calc R . . C410 C 1.2956(14) 0.7544(11) 0.4673(10) 0.098(6) Uani 1 1 d . . . H410 H 1.3407 0.7181 0.4954 0.118 Uiso 1 1 calc R . . C411 C 1.3140(14) 0.8243(12) 0.4324(13) 0.117(8) Uani 1 1 d . . . H411 H 1.3725 0.8342 0.4355 0.140 Uiso 1 1 calc R . . C412 C 1.2467(12) 0.8778(10) 0.3941(10) 0.089(6) Uani 1 1 d . . . H412 H 1.2584 0.9253 0.3715 0.107 Uiso 1 1 calc R . . F1 F 0.7881(13) 1.1569(6) 0.2777(6) 0.162(7) Uani 1 1 d . . . F2 F 0.8046(8) 1.2004(5) 0.1779(6) 0.108(4) Uani 1 1 d . . . F3 F 0.9183(11) 1.1402(7) 0.2296(8) 0.145(5) Uani 1 1 d . . . F4 F 0.0890(7) 0.5466(11) 0.1631(7) 0.193(9) Uani 1 1 d . . . F5 F 0.1621(9) 0.5012(8) 0.0813(8) 0.138(5) Uani 1 1 d . . . F6 F 0.1425(7) 0.6183(6) 0.0896(5) 0.103(3) Uani 1 1 d . . . F7 F 0.4720(12) 0.1956(10) 0.4642(8) 0.171(7) Uani 1 1 d . . . F8 F 0.4893(14) 0.3128(8) 0.4288(10) 0.215(11) Uani 1 1 d . . . F9 F 0.5544(11) 0.2187(13) 0.3916(12) 0.227(11) Uani 1 1 d . . . F10 F 0.7566(12) 0.7065(7) 0.3069(12) 0.211(10) Uani 1 1 d . . . F11 F 0.8370(14) 0.6315(8) 0.3887(9) 0.172(7) Uani 1 1 d . . . F12 F 0.8857(19) 0.6399(10) 0.2964(13) 0.232(11) 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 0.0458(5) 0.0622(6) 0.0542(5) -0.0215(5) 0.0096(4) -0.0027(4) Ag2 0.0453(5) 0.0503(5) 0.0632(6) -0.0177(4) 0.0165(4) -0.0078(4) Ag3 0.0536(5) 0.0691(6) 0.0394(5) -0.0210(4) 0.0083(4) -0.0219(5) Ag4 0.0466(5) 0.0653(6) 0.0482(5) -0.0101(4) 0.0124(4) -0.0194(4) P1 0.0348(13) 0.0427(15) 0.0397(14) -0.0101(12) 0.0034(11) -0.0113(11) P2 0.0377(14) 0.0360(14) 0.0425(14) -0.0056(12) 0.0020(11) -0.0092(11) P3 0.0381(14) 0.0483(16) 0.0379(14) -0.0097(12) 0.0011(11) -0.0153(12) P4 0.0466(16) 0.0519(17) 0.0395(15) -0.0088(13) 0.0039(12) -0.0182(13) N1 0.043(5) 0.066(7) 0.053(6) -0.007(5) -0.011(5) -0.009(5) N2 0.037(5) 0.045(6) 0.089(8) -0.010(6) 0.023(5) -0.013(4) N3 0.038(5) 0.054(6) 0.064(6) 0.009(5) -0.005(5) -0.022(5) N4 0.058(6) 0.041(5) 0.043(5) -0.001(4) -0.012(4) -0.008(5) O1 0.132(10) 0.050(6) 0.079(7) 0.000(5) -0.022(7) 0.000(6) O2 0.083(7) 0.079(7) 0.055(6) 0.000(5) -0.003(5) -0.026(6) O3 0.063(6) 0.075(7) 0.078(7) -0.006(5) 0.006(5) -0.026(5) O4 0.067(6) 0.060(6) 0.098(8) 0.016(6) -0.007(6) 0.009(5) O5 0.078(6) 0.047(5) 0.071(6) 0.004(4) -0.007(5) -0.024(5) O6 0.066(5) 0.050(5) 0.051(5) 0.005(4) -0.004(4) -0.021(4) O7 0.065(5) 0.047(5) 0.054(5) 0.004(4) -0.005(4) -0.014(4) O8 0.079(7) 0.080(7) 0.062(6) 0.012(5) -0.022(5) -0.010(6) C1 0.035(5) 0.040(6) 0.053(6) -0.006(5) -0.003(5) -0.009(5) C2 0.035(5) 0.036(5) 0.050(6) -0.003(5) -0.001(5) -0.010(4) C3 0.042(6) 0.042(6) 0.058(7) -0.011(5) 0.010(5) -0.009(5) C4 0.053(7) 0.058(7) 0.055(7) -0.014(6) 0.013(6) -0.026(6) C5 0.043(6) 0.056(7) 0.045(6) -0.012(5) 0.001(5) -0.022(5) C6 0.042(6) 0.036(6) 0.053(6) -0.014(5) 0.001(5) -0.007(5) C7 0.042(6) 0.039(6) 0.040(6) -0.009(5) 0.004(5) -0.013(5) C8 0.040(6) 0.056(7) 0.038(6) -0.008(5) 0.000(5) -0.011(5) C9 0.036(6) 0.075(8) 0.048(6) -0.019(6) 0.003(5) -0.019(6) C10 0.056(7) 0.064(8) 0.040(6) -0.012(5) 0.010(5) -0.027(6) C11 0.158(19) 0.054(10) 0.132(17) 0.071(11) -0.129(16) -0.075(12) C12 0.059(8) 0.043(7) 0.065(9) 0.023(6) -0.025(7) -0.019(6) C13 0.045(6) 0.057(7) 0.039(6) -0.012(5) 0.005(5) -0.009(5) C14 0.047(7) 0.052(7) 0.055(7) 0.000(6) 0.004(6) -0.005(6) C15 0.054(7) 0.047(7) 0.059(7) 0.001(6) 0.014(6) -0.005(6) C21 0.049(7) 0.053(7) 0.054(7) -0.010(6) 0.005(6) 0.001(6) C22 0.061(8) 0.052(7) 0.044(6) -0.003(5) 0.000(6) -0.007(6) C23 0.047(6) 0.035(6) 0.062(7) -0.020(5) 0.012(5) -0.015(5) C24 0.050(7) 0.028(5) 0.049(7) -0.004(5) -0.022(5) 0.012(5) C25 0.158(18) 0.027(6) 0.140(16) 0.041(8) -0.133(16) -0.045(9) C31 0.050(7) 0.056(7) 0.041(6) -0.007(5) 0.009(5) -0.011(6) C32 0.057(7) 0.046(6) 0.037(6) -0.001(5) 0.004(5) -0.011(5) C33 0.038(5) 0.042(6) 0.044(6) -0.010(5) 0.005(5) -0.015(5) C34 0.053(7) 0.052(7) 0.059(8) -0.003(6) 0.014(6) -0.011(6) C35 0.058(7) 0.061(8) 0.035(6) -0.003(5) 0.017(5) -0.016(6) C36 0.044(6) 0.047(6) 0.042(6) -0.011(5) 0.002(5) -0.015(5) C37 0.045(6) 0.038(6) 0.053(7) -0.014(5) 0.007(5) -0.008(5) C41 0.071(9) 0.070(9) 0.047(7) 0.002(6) 0.017(6) -0.014(7) C42 0.075(9) 0.048(7) 0.058(8) 0.005(6) 0.009(7) 0.012(7) C43 0.037(6) 0.046(6) 0.041(6) -0.010(5) 0.001(5) -0.001(5) C44 0.067(8) 0.054(8) 0.063(8) 0.001(6) 0.029(7) -0.006(6) C45 0.084(10) 0.048(7) 0.067(9) -0.007(6) 0.035(8) -0.009(7) C46 0.048(6) 0.036(6) 0.053(7) -0.009(5) -0.001(5) -0.006(5) C47 0.044(6) 0.039(6) 0.054(7) -0.007(5) 0.002(5) -0.001(5) C91 0.069(8) 0.042(7) 0.043(7) -0.005(5) 0.016(6) -0.007(6) C92 0.26(3) 0.118(13) 0.008(5) -0.003(6) 0.014(8) -0.159(17) C93 0.045(7) 0.067(9) 0.040(6) 0.005(6) 0.006(5) 0.016(6) C94 0.110(12) 0.119(13) 0.029(6) 0.032(7) -0.025(7) -0.091(11) C95 0.049(6) 0.033(6) 0.049(6) 0.005(5) 0.000(5) -0.004(5) C96 0.107(15) 0.059(10) 0.097(13) 0.008(9) -0.046(11) 0.008(10) C97 0.048(7) 0.046(7) 0.050(7) 0.001(6) 0.008(6) -0.001(5) C98 0.105(15) 0.033(8) 0.16(2) 0.021(10) -0.032(14) -0.020(9) C101 0.050(7) 0.056(7) 0.043(6) -0.005(5) 0.001(5) -0.022(6) C102 0.073(9) 0.060(9) 0.083(10) -0.013(7) -0.006(8) -0.030(7) C103 0.132(17) 0.045(8) 0.131(16) -0.013(9) -0.015(14) -0.042(10) C104 0.133(18) 0.094(14) 0.092(13) -0.012(11) -0.008(12) -0.075(14) C105 0.101(14) 0.17(2) 0.077(11) -0.024(13) -0.009(10) -0.094(16) C106 0.070(9) 0.082(10) 0.074(9) -0.007(8) -0.016(8) -0.041(8) C107 0.038(5) 0.047(6) 0.039(6) -0.006(5) -0.002(4) -0.009(5) C108 0.049(7) 0.053(7) 0.072(9) -0.020(6) 0.000(6) -0.013(6) C109 0.076(9) 0.062(8) 0.056(8) 0.009(7) -0.012(7) -0.024(7) C110 0.053(8) 0.100(12) 0.052(8) 0.002(8) 0.005(6) -0.028(8) C111 0.062(8) 0.098(12) 0.053(8) -0.019(8) 0.015(7) -0.028(8) C112 0.059(7) 0.054(7) 0.053(7) -0.018(6) 0.007(6) -0.015(6) C201 0.032(5) 0.043(6) 0.038(5) 0.002(4) -0.002(4) -0.012(4) C202 0.041(6) 0.051(7) 0.054(7) -0.019(6) 0.001(5) -0.006(5) C203 0.073(9) 0.040(6) 0.055(7) -0.002(6) -0.002(6) -0.015(6) C204 0.060(8) 0.063(8) 0.052(7) -0.011(6) 0.007(6) -0.029(7) C205 0.053(7) 0.045(7) 0.064(8) -0.002(6) 0.018(6) -0.007(6) C206 0.039(6) 0.041(6) 0.060(7) 0.003(5) 0.001(5) 0.000(5) C207 0.053(7) 0.048(7) 0.058(7) -0.011(6) -0.008(6) -0.008(6) C208 0.074(9) 0.049(8) 0.088(10) -0.004(7) -0.023(8) -0.019(7) C209 0.123(16) 0.087(12) 0.094(13) -0.003(10) -0.061(12) -0.036(11) C210 0.080(12) 0.129(18) 0.128(17) -0.026(14) -0.059(12) -0.028(12) C211 0.107(16) 0.114(17) 0.18(2) 0.001(16) -0.065(16) -0.060(14) C212 0.112(15) 0.087(12) 0.142(18) 0.027(12) -0.088(14) -0.045(11) C301 0.044(6) 0.051(7) 0.054(7) -0.018(6) -0.001(5) -0.019(5) C302 0.044(7) 0.096(11) 0.077(10) -0.018(9) -0.002(7) -0.007(7) C303 0.046(8) 0.102(13) 0.131(16) -0.062(13) 0.014(9) -0.016(8) C304 0.059(10) 0.068(10) 0.141(18) -0.035(11) -0.030(11) -0.006(8) C305 0.086(13) 0.090(13) 0.140(18) 0.005(12) -0.070(13) -0.023(11) C306 0.062(9) 0.076(10) 0.070(9) -0.014(8) -0.007(7) -0.006(7) C307 0.046(6) 0.058(7) 0.042(6) -0.013(5) 0.003(5) -0.023(5) C308 0.061(8) 0.052(7) 0.070(8) -0.019(6) -0.013(7) -0.018(6) C309 0.049(8) 0.072(10) 0.125(14) -0.041(10) -0.010(9) -0.018(7) C310 0.061(9) 0.052(8) 0.136(16) -0.028(10) -0.011(10) -0.015(7) C311 0.061(9) 0.066(9) 0.086(10) -0.002(8) -0.016(8) -0.020(7) C312 0.062(8) 0.053(7) 0.060(8) 0.001(6) -0.002(6) -0.022(6) C401 0.068(8) 0.052(7) 0.044(6) -0.008(5) -0.009(6) -0.013(6) C402 0.085(11) 0.079(10) 0.085(11) -0.049(9) 0.022(9) -0.024(8) C403 0.108(15) 0.100(14) 0.115(15) -0.075(13) 0.014(12) -0.002(12) C404 0.144(18) 0.054(9) 0.106(14) -0.042(10) -0.017(13) -0.020(11) C405 0.19(2) 0.073(12) 0.100(14) -0.031(11) 0.026(15) -0.058(14) C406 0.138(16) 0.077(11) 0.079(11) -0.028(9) 0.027(11) -0.060(11) C407 0.060(7) 0.059(7) 0.040(6) -0.024(6) -0.005(5) -0.009(6) C408 0.073(9) 0.065(9) 0.059(8) -0.010(7) -0.004(7) -0.026(7) C409 0.097(12) 0.045(7) 0.084(10) -0.011(7) -0.034(9) -0.015(8) C410 0.116(15) 0.074(11) 0.106(14) -0.006(10) -0.074(12) -0.016(10) C411 0.085(13) 0.093(14) 0.18(2) -0.005(14) -0.078(14) -0.021(11) C412 0.082(11) 0.069(10) 0.123(14) 0.015(10) -0.050(11) -0.039(9) F1 0.31(2) 0.077(7) 0.104(9) -0.045(6) 0.098(11) -0.072(10) F2 0.132(9) 0.055(5) 0.128(9) 0.000(6) -0.009(7) -0.016(6) F3 0.167(13) 0.098(9) 0.183(14) -0.020(9) -0.065(11) -0.047(9) F4 0.049(6) 0.30(2) 0.139(11) 0.131(13) 0.010(6) 0.005(9) F5 0.127(10) 0.128(10) 0.169(13) 0.004(9) -0.067(9) -0.050(8) F6 0.095(7) 0.088(7) 0.094(7) 0.015(6) -0.019(6) 0.019(6) F7 0.193(16) 0.183(15) 0.126(11) 0.062(11) -0.093(11) -0.058(12) F8 0.29(2) 0.086(9) 0.27(2) -0.029(11) -0.232(19) -0.007(11) F9 0.098(11) 0.24(2) 0.29(3) 0.044(19) -0.085(14) 0.017(13) F10 0.154(13) 0.074(8) 0.42(3) 0.021(12) -0.141(17) -0.058(9) F11 0.27(2) 0.093(9) 0.173(14) 0.029(9) 0.001(13) -0.103(11) F12 0.34(3) 0.092(11) 0.27(3) -0.044(14) -0.03(2) -0.052(15) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Ag1 N1 2.199(10) . ? Ag1 P1 2.348(3) . ? Ag2 N2 2.209(10) . ? Ag2 P2 2.356(3) . ? Ag3 N3 2.253(11) . ? Ag3 P3 2.360(3) . ? Ag3 O6 2.420(9) . ? Ag4 N4 2.233(10) . ? Ag4 P4 2.363(3) . ? Ag4 O7 2.379(9) . ? P1 C107 1.815(11) . ? P1 C6 1.825(12) . ? P1 C101 1.839(12) . ? P2 C201 1.802(10) . ? P2 C207 1.820(13) . ? P2 C1 1.837(11) . ? P3 C301 1.808(12) . ? P3 C307 1.821(12) . ? P3 C5 1.826(11) . ? P4 C407 1.820(13) . ? P4 C401 1.826(13) . ? P4 C10 1.827(11) . ? N1 C11 1.36(2) . ? N1 C15 1.373(16) . ? N2 C25 1.304(18) . ? N2 C21 1.352(16) . ? N3 C35 1.334(16) . ? N3 C31 1.363(15) . ? N4 C41 1.333(17) . ? N4 C45 1.369(16) . ? O1 C91 1.250(16) . ? O2 C91 1.218(16) . ? O3 C93 1.197(18) . ? O4 C93 1.252(16) . ? O5 C95 1.236(14) . ? O6 C95 1.238(13) . ? O7 C97 1.209(14) . ? O8 C97 1.247(16) . ? C1 C2 1.525(15) . ? C2 C3 1.526(15) . ? C3 C4 1.534(18) . ? C4 C5 1.527(16) . ? C6 C7 1.547(15) . ? C7 C8 1.514(15) . ? C8 C9 1.508(16) . ? C9 C10 1.511(17) . ? C11 C12 1.25(3) . ? C12 C13 1.435(17) . ? C13 C14 1.360(17) . ? C13 C47 1.481(15) 2_676 ? C14 C15 1.385(16) . ? C21 C22 1.374(17) . ? C22 C23 1.385(17) . ? C23 C24 1.481(17) . ? C23 C37 1.487(15) 2_566 ? C24 C25 1.39(3) . ? C31 C32 1.386(15) . ? C32 C33 1.416(16) . ? C33 C34 1.362(16) . ? C33 C36 1.449(14) . ? C34 C35 1.399(16) . ? C36 C37 1.322(16) . ? C37 C23 1.487(15) 2_566 ? C41 C42 1.370(18) . ? C42 C43 1.405(17) . ? C43 C44 1.361(17) . ? C43 C46 1.468(15) . ? C44 C45 1.403(17) . ? C46 C47 1.285(17) . ? C47 C13 1.481(15) 2_676 ? C91 C92 1.652(19) . ? C92 F2 1.092(15) . ? C92 F1 1.186(15) . ? C92 F3 1.62(3) . ? C93 C94 1.68(2) . ? C94 F6 1.155(15) . ? C94 F4 1.156(16) . ? C94 F5 1.52(2) . ? C95 C96 1.50(2) . ? C96 F8 1.21(2) . ? C96 F7 1.31(2) . ? C96 F9 1.43(3) . ? C97 C98 1.51(2) . ? C98 F10 1.23(2) . ? C98 F11 1.28(2) . ? C98 F12 1.46(3) . ? C101 C106 1.372(19) . ? C101 C102 1.374(19) . ? C102 C103 1.40(2) . ? C103 C104 1.31(3) . ? C104 C105 1.38(3) . ? C105 C106 1.43(2) . ? C107 C112 1.382(16) . ? C107 C108 1.395(17) . ? C108 C109 1.375(19) . ? C109 C110 1.36(2) . ? C110 C111 1.37(2) . ? C111 C112 1.385(18) . ? C201 C202 1.394(16) . ? C201 C206 1.402(15) . ? C202 C203 1.403(17) . ? C203 C204 1.366(18) . ? C204 C205 1.348(18) . ? C205 C206 1.372(17) . ? C207 C208 1.366(19) . ? C207 C212 1.37(2) . ? C208 C209 1.37(2) . ? C209 C210 1.36(3) . ? C210 C211 1.39(3) . ? C211 C212 1.38(2) . ? C301 C302 1.392(18) . ? C301 C306 1.400(19) . ? C302 C303 1.43(2) . ? C303 C304 1.35(3) . ? C304 C305 1.42(3) . ? C305 C306 1.39(2) . ? C307 C312 1.383(18) . ? C307 C308 1.404(17) . ? C308 C309 1.39(2) . ? C309 C310 1.36(2) . ? C310 C311 1.34(2) . ? C311 C312 1.376(19) . ? C401 C402 1.372(19) . ? C401 C406 1.40(2) . ? C402 C403 1.37(2) . ? C403 C404 1.37(3) . ? C404 C405 1.31(3) . ? C405 C406 1.39(2) . ? C407 C412 1.36(2) . ? C407 C408 1.398(19) . ? C408 C409 1.37(2) . ? C409 C410 1.31(2) . ? C410 C411 1.42(3) . ? C411 C412 1.38(2) . ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag N1 Ag1 P1 149.5(3) . . ? N2 Ag2 P2 156.3(3) . . ? N3 Ag3 P3 129.4(3) . . ? N3 Ag3 O6 91.2(3) . . ? P3 Ag3 O6 138.8(2) . . ? N4 Ag4 P4 130.1(3) . . ? N4 Ag4 O7 88.8(3) . . ? P4 Ag4 O7 140.7(2) . . ? C107 P1 C6 102.7(5) . . ? C107 P1 C101 105.6(5) . . ? C6 P1 C101 105.2(5) . . ? C107 P1 Ag1 116.2(4) . . ? C6 P1 Ag1 110.0(4) . . ? C101 P1 Ag1 115.8(4) . . ? C201 P2 C207 103.0(5) . . ? C201 P2 C1 102.4(5) . . ? C207 P2 C1 104.7(5) . . ? C201 P2 Ag2 115.3(4) . . ? C207 P2 Ag2 121.1(4) . . ? C1 P2 Ag2 108.3(4) . . ? C301 P3 C307 106.0(5) . . ? C301 P3 C5 104.6(6) . . ? C307 P3 C5 101.5(5) . . ? C301 P3 Ag3 109.3(4) . . ? C307 P3 Ag3 117.3(4) . . ? C5 P3 Ag3 116.9(4) . . ? C407 P4 C401 104.1(6) . . ? C407 P4 C10 103.2(6) . . ? C401 P4 C10 104.4(6) . . ? C407 P4 Ag4 117.1(5) . . ? C401 P4 Ag4 109.9(5) . . ? C10 P4 Ag4 116.7(4) . . ? C11 N1 C15 111.5(14) . . ? C11 N1 Ag1 126.5(13) . . ? C15 N1 Ag1 121.3(8) . . ? C25 N2 C21 120.8(14) . . ? C25 N2 Ag2 117.8(13) . . ? C21 N2 Ag2 120.9(8) . . ? C35 N3 C31 114.4(10) . . ? C35 N3 Ag3 121.6(8) . . ? C31 N3 Ag3 124.0(8) . . ? C41 N4 C45 112.0(11) . . ? C41 N4 Ag4 125.1(8) . . ? C45 N4 Ag4 122.8(8) . . ? C95 O6 Ag3 100.3(8) . . ? C97 O7 Ag4 103.8(8) . . ? C2 C1 P2 111.7(7) . . ? C1 C2 C3 111.5(9) . . ? C2 C3 C4 113.9(10) . . ? C5 C4 C3 116.1(10) . . ? C4 C5 P3 115.8(8) . . ? C7 C6 P1 110.8(7) . . ? C8 C7 C6 112.4(9) . . ? C9 C8 C7 114.3(10) . . ? C8 C9 C10 116.0(9) . . ? C9 C10 P4 115.8(9) . . ? C12 C11 N1 126.6(15) . . ? C11 C12 C13 123.1(14) . . ? C14 C13 C12 113.9(11) . . ? C14 C13 C47 125.7(11) . 2_676 ? C12 C13 C47 120.4(12) . 2_676 ? C13 C14 C15 119.5(11) . . ? N1 C15 C14 125.2(12) . . ? N2 C21 C22 123.9(11) . . ? C21 C22 C23 119.8(11) . . ? C22 C23 C24 114.0(10) . . ? C22 C23 C37 124.7(11) . 2_566 ? C24 C23 C37 121.3(10) . 2_566 ? C25 C24 C23 122.2(10) . . ? N2 C25 C24 119.1(15) . . ? N3 C31 C32 124.0(11) . . ? C31 C32 C33 119.8(10) . . ? C34 C33 C32 116.4(10) . . ? C34 C33 C36 120.5(11) . . ? C32 C33 C36 123.1(10) . . ? C33 C34 C35 120.0(12) . . ? N3 C35 C34 125.2(11) . . ? C37 C36 C33 125.0(11) . . ? C36 C37 C23 126.2(11) . 2_566 ? N4 C41 C42 127.6(12) . . ? C41 C42 C43 119.4(12) . . ? C44 C43 C42 115.5(10) . . ? C44 C43 C46 124.6(11) . . ? C42 C43 C46 119.8(10) . . ? C43 C44 C45 120.9(12) . . ? N4 C45 C44 124.6(12) . . ? C47 C46 C43 124.5(11) . . ? C46 C47 C13 125.3(11) . 2_676 ? O2 C91 O1 129.4(13) . . ? O2 C91 C92 107.3(12) . . ? O1 C91 C92 122.5(13) . . ? F2 C92 F1 131(2) . . ? F2 C92 F3 94.2(14) . . ? F1 C92 F3 96.4(16) . . ? F2 C92 C91 117.6(11) . . ? F1 C92 C91 109.8(10) . . ? F3 C92 C91 93.2(15) . . ? O3 C93 O4 130.5(14) . . ? O3 C93 C94 112.0(11) . . ? O4 C93 C94 117.0(14) . . ? F6 C94 F4 127(2) . . ? F6 C94 F5 100.5(12) . . ? F4 C94 F5 102.1(16) . . ? F6 C94 C93 112.7(12) . . ? F4 C94 C93 111.8(11) . . ? F5 C94 C93 95.7(13) . . ? O5 C95 O6 127.1(12) . . ? O5 C95 C96 117.3(12) . . ? O6 C95 C96 115.6(12) . . ? F8 C96 F7 119.5(19) . . ? F8 C96 F9 95(2) . . ? F7 C96 F9 89.9(15) . . ? F8 C96 C95 119.0(14) . . ? F7 C96 C95 116.5(18) . . ? F9 C96 C95 107.2(17) . . ? O7 C97 O8 128.4(13) . . ? O7 C97 C98 114.7(13) . . ? O8 C97 C98 116.9(13) . . ? F10 C98 F11 119(2) . . ? F10 C98 F12 97(2) . . ? F11 C98 F12 91.2(15) . . ? F10 C98 C97 119.6(14) . . ? F11 C98 C97 115.4(19) . . ? F12 C98 C97 105.9(18) . . ? C106 C101 C102 119.8(13) . . ? C106 C101 P1 117.9(10) . . ? C102 C101 P1 122.3(10) . . ? C101 C102 C103 119.7(16) . . ? C104 C103 C102 123.0(18) . . ? C103 C104 C105 117.8(17) . . ? C104 C105 C106 122.1(18) . . ? C101 C106 C105 117.5(17) . . ? C112 C107 C108 119.5(11) . . ? C112 C107 P1 121.8(9) . . ? C108 C107 P1 118.6(9) . . ? C109 C108 C107 119.2(12) . . ? C110 C109 C108 120.4(13) . . ? C109 C110 C111 121.6(13) . . ? C110 C111 C112 118.6(13) . . ? C107 C112 C111 120.5(13) . . ? C202 C201 C206 117.5(10) . . ? C202 C201 P2 120.4(8) . . ? C206 C201 P2 122.1(8) . . ? C201 C202 C203 120.9(11) . . ? C204 C203 C202 118.5(12) . . ? C205 C204 C203 121.8(12) . . ? C204 C205 C206 120.3(11) . . ? C205 C206 C201 120.8(11) . . ? C208 C207 C212 117.2(13) . . ? C208 C207 P2 122.1(10) . . ? C212 C207 P2 120.7(11) . . ? C207 C208 C209 122.2(15) . . ? C210 C209 C208 120.0(17) . . ? C209 C210 C211 119.4(16) . . ? C212 C211 C210 119.0(19) . . ? C207 C212 C211 122.1(18) . . ? C302 C301 C306 118.1(13) . . ? C302 C301 P3 117.3(10) . . ? C306 C301 P3 124.1(10) . . ? C301 C302 C303 121.7(16) . . ? C304 C303 C302 117.8(17) . . ? C303 C304 C305 122.8(16) . . ? C306 C305 C304 117.5(18) . . ? C305 C306 C301 121.9(17) . . ? C312 C307 C308 120.0(12) . . ? C312 C307 P3 119.3(9) . . ? C308 C307 P3 120.2(10) . . ? C309 C308 C307 118.0(14) . . ? C310 C309 C308 121.1(15) . . ? C311 C310 C309 119.7(14) . . ? C310 C311 C312 122.1(15) . . ? C311 C312 C307 118.9(13) . . ? C402 C401 C406 117.2(13) . . ? C402 C401 P4 118.6(11) . . ? C406 C401 P4 124.1(11) . . ? C403 C402 C401 122.3(17) . . ? C404 C403 C402 120.4(17) . . ? C405 C404 C403 117.6(15) . . ? C404 C405 C406 124.8(19) . . ? C405 C406 C401 117.5(17) . . ? C412 C407 C408 118.0(13) . . ? C412 C407 P4 123.9(11) . . ? C408 C407 P4 118.1(10) . . ? C409 C408 C407 121.3(14) . . ? C410 C409 C408 120.8(16) . . ? C409 C410 C411 119.7(16) . . ? C412 C411 C410 119.6(17) . . ? C407 C412 C411 120.6(16) . . ? _diffrn_measured_fraction_theta_max 0.989 _diffrn_reflns_theta_full 26.09 _diffrn_measured_fraction_theta_full 0.989 _refine_diff_density_max 3.919 _refine_diff_density_min -0.935 _refine_diff_density_rms 0.204 data_00075mc2 _database_code_CSD 165408 _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C48 H50 Ag2 F6 N2 O6 P2' _chemical_formula_weight 1142.58 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source 'C' 'C' 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'H' 'H' 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'N' 'N' 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'O' 'O' 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'F' 'F' 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' '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 ? _symmetry_space_group_name_H-M ? loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' _cell_length_a 9.7472(19) _cell_length_b 9.5883(19) _cell_length_c 15.104(3) _cell_angle_alpha 83.85(3) _cell_angle_beta 73.80(3) _cell_angle_gamma 62.91(3) _cell_volume 1206.5(4) _cell_formula_units_Z 1 _cell_measurement_temperature 150(2) _cell_measurement_reflns_used ? _cell_measurement_theta_min ? _cell_measurement_theta_max ? _exptl_crystal_description ? _exptl_crystal_colour ? _exptl_crystal_size_max 0.16 _exptl_crystal_size_mid 0.11 _exptl_crystal_size_min 0.05 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.573 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 578 _exptl_absorpt_coefficient_mu 0.950 _exptl_absorpt_correction_type ? _exptl_absorpt_correction_T_min 0.8628 _exptl_absorpt_correction_T_max 0.9540 _exptl_absorpt_process_details ? _exptl_special_details ; ? ; _diffrn_ambient_temperature 150(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 ? _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 4358 _diffrn_reflns_av_R_equivalents 0.0000 _diffrn_reflns_av_sigmaI/netI 0.1114 _diffrn_reflns_limit_h_min -9 _diffrn_reflns_limit_h_max 10 _diffrn_reflns_limit_k_min -8 _diffrn_reflns_limit_k_max 10 _diffrn_reflns_limit_l_min -16 _diffrn_reflns_limit_l_max 16 _diffrn_reflns_theta_min 2.61 _diffrn_reflns_theta_max 23.53 _reflns_number_total 4358 _reflns_number_gt 3534 _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^)+(0.0241P)^2^+6.0414P] 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_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881' _refine_ls_abs_structure_Flack 0.56(10) _refine_ls_number_reflns 4358 _refine_ls_number_parameters 518 _refine_ls_number_restraints 273 _refine_ls_R_factor_all 0.0795 _refine_ls_R_factor_gt 0.0604 _refine_ls_wR_factor_ref 0.1568 _refine_ls_wR_factor_gt 0.1410 _refine_ls_goodness_of_fit_ref 1.053 _refine_ls_restrained_S_all 1.029 _refine_ls_shift/su_max 0.239 _refine_ls_shift/su_mean 0.026 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 0.37843(11) 0.92537(11) 0.50695(8) 0.0460(6) Uani 1 1 d . . . Ag2 Ag 0.48210(11) -0.07601(12) 0.92080(8) 0.0465(6) Uani 1 1 d . . . P1 P 0.3166(9) 0.7378(9) 0.4584(5) 0.045(2) Uani 1 1 d . . . P2 P 0.5475(7) 0.1086(8) 0.9682(4) 0.0328(18) Uani 1 1 d . . . N1 N 0.542(2) 0.952(3) 0.5695(11) 0.031(5) Uani 1 1 d . . . N2 N 0.312(2) -0.101(3) 0.8505(19) 0.058(8) Uani 1 1 d . . . O1 O 0.153(2) 1.171(2) 0.5552(14) 0.060(6) Uani 1 1 d . . . O2 O 0.463(2) 1.092(2) 0.3720(11) 0.044(5) Uani 1 1 d . . . H2 H 0.3625 1.1793 0.3946 0.049 Uiso 1 1 calc R . . O3 O 0.725(3) -0.324(3) 0.8753(15) 0.067(6) Uani 1 1 d . . . O4 O 0.670(3) -0.483(3) 0.9865(17) 0.063(6) Uani 1 1 d . . . O5 O 0.392(2) -0.234(2) 1.0604(14) 0.049(5) Uani 1 1 d . . . H5 H 0.4911 -0.3171 1.0307 0.054 Uiso 1 1 calc R . . O6 O 0.188(3) 1.337(2) 0.4473(15) 0.056(6) Uani 1 1 d . . . F11A F -0.169(2) 1.368(3) 0.577(2) 0.067(7) Uiso 0.50 1 d PD A 1 F12A F -0.049(3) 1.507(3) 0.6110(19) 0.089(9) Uiso 0.50 1 d PD A 1 F13A F -0.139(6) 1.528(6) 0.494(4) 0.13(2) Uiso 0.50 1 d PD A 1 F11B F -0.139(3) 1.392(3) 0.6336(15) 0.069(8) Uiso 0.50 1 d PD A 2 F12B F -0.071(3) 1.553(3) 0.572(2) 0.071(7) Uiso 0.50 1 d PD A 2 F13B F -0.121(3) 1.463(4) 0.4715(16) 0.081(8) Uiso 0.50 1 d PD A 2 F21A F 1.027(3) -0.498(3) 0.899(2) 0.079(7) Uiso 0.50 1 d PD B 1 F22A F 0.984(4) -0.598(4) 0.8061(18) 0.117(11) Uiso 0.50 1 d PD B 1 F23A F 0.979(3) -0.689(3) 0.940(2) 0.059(8) Uiso 0.50 1 d PD B 1 F21B F 1.004(3) -0.529(3) 0.9536(18) 0.085(7) Uiso 0.50 1 d PD B 2 F22B F 1.012(2) -0.516(2) 0.8180(16) 0.043(5) Uiso 0.50 1 d PD B 2 F23B F 0.969(2) -0.703(2) 0.8962(19) 0.053(5) Uiso 0.50 1 d PD B 2 C1 C 0.275(3) 0.608(3) 0.5513(18) 0.033(7) Uani 1 1 d U . . H1A H 0.1736 0.6658 0.5928 0.036 Uiso 1 1 calc R . . H1B H 0.2721 0.5240 0.5254 0.036 Uiso 1 1 calc R . . C2 C 0.403(3) 0.545(3) 0.6028(19) 0.036(7) Uani 1 1 d U . . H2A H 0.5027 0.4848 0.5608 0.039 Uiso 1 1 calc R . . H2B H 0.4097 0.6311 0.6242 0.039 Uiso 1 1 calc R . . C3 C 0.378(3) 0.446(4) 0.683(2) 0.055(9) Uani 1 1 d U . . H3A H 0.3830 0.3540 0.6611 0.061 Uiso 1 1 calc R . . H3B H 0.2729 0.5019 0.7218 0.061 Uiso 1 1 calc R . . C4 C 0.497(3) 0.396(3) 0.7428(14) 0.029(6) Uani 1 1 d U . . H4A H 0.6024 0.3414 0.7052 0.032 Uiso 1 1 calc R . . H4B H 0.4889 0.4865 0.7684 0.032 Uiso 1 1 calc R . . C5 C 0.463(4) 0.292(4) 0.819(2) 0.053(9) Uani 1 1 d U . . H5A H 0.4686 0.2033 0.7932 0.058 Uiso 1 1 calc R . . H5B H 0.3580 0.3479 0.8570 0.058 Uiso 1 1 calc R . . C6 C 0.584(4) 0.235(4) 0.881(2) 0.055(9) Uani 1 1 d U . . H6A H 0.5758 0.3236 0.9088 0.061 Uiso 1 1 calc R . . H6B H 0.6893 0.1820 0.8432 0.061 Uiso 1 1 calc R . . C7 C 0.606(3) 1.053(4) 0.5406(19) 0.042(7) Uani 1 1 d U . . H7 H 0.5753 1.1186 0.4909 0.046 Uiso 1 1 calc R . . C8 C 0.711(4) 1.067(4) 0.578(2) 0.048(8) Uani 1 1 d U . . H8 H 0.7379 1.1506 0.5593 0.053 Uiso 1 1 calc R . . C9 C 0.784(3) 0.957(3) 0.6458(19) 0.036(7) Uani 1 1 d U . . C10 C 0.718(4) 0.848(4) 0.676(2) 0.044(8) Uani 1 1 d U . . H10 H 0.7473 0.7799 0.7252 0.049 Uiso 1 1 calc R . . C11 C 0.611(3) 0.845(4) 0.633(2) 0.042(8) Uani 1 1 d U . . H11 H 0.5823 0.7615 0.6487 0.046 Uiso 1 1 calc R . . C12 C 0.899(4) 0.969(4) 0.676(2) 0.051(9) Uani 1 1 d U . . H12 H 0.9385 1.0409 0.6463 0.056 Uiso 1 1 calc R . . C13 C -0.042(3) -0.113(3) 0.743(2) 0.036(7) Uani 1 1 d U . . H13 H -0.0852 -0.1826 0.7708 0.040 Uiso 1 1 calc R . . C14 C 0.138(4) -0.208(4) 0.848(2) 0.045(8) Uani 1 1 d U . . H14 H 0.0925 -0.2766 0.8735 0.049 Uiso 1 1 calc R . . C15 C 0.262(3) -0.205(4) 0.880(2) 0.042(8) Uiso 1 1 d . . . H15 H 0.3080 -0.2806 0.9221 0.047 Uiso 1 1 calc R . . C16 C 0.260(4) -0.006(4) 0.789(2) 0.047(8) Uani 1 1 d U . . H16 H 0.3033 0.0661 0.7656 0.051 Uiso 1 1 calc R . . C17 C 0.143(4) -0.006(4) 0.755(2) 0.042(8) Uani 1 1 d U . . H17 H 0.1003 0.0685 0.7113 0.046 Uiso 1 1 calc R . . C18 C 0.091(3) -0.112(4) 0.785(2) 0.042(7) Uani 1 1 d U . . C19 C 0.102(3) 1.296(4) 0.508(2) 0.039(7) Uani 1 1 d U A . C20 C -0.061(2) 1.420(2) 0.5484(11) 0.065(7) Uani 1 1 d DU . . C21 C 0.480(3) 1.053(4) 0.2740(19) 0.041(7) Uani 1 1 d U . . H21A H 0.4347 1.1477 0.2423 0.045 Uiso 1 1 calc R . . H21B H 0.4265 0.9918 0.2742 0.045 Uiso 1 1 calc R . . H21C H 0.5901 0.9965 0.2437 0.045 Uiso 1 1 calc R . . C22 C 0.744(4) -0.444(4) 0.914(3) 0.063(9) Uani 1 1 d U B . C23 C 0.927(3) -0.551(2) 0.8969(14) 0.084(9) Uani 1 1 d DU . . C24 C 0.392(5) -0.213(5) 1.147(3) 0.070(10) Uiso 1 1 d . . . H24A H 0.4546 -0.1602 1.1458 0.077 Uiso 1 1 calc R . . H24B H 0.4353 -0.3117 1.1751 0.077 Uiso 1 1 calc R . . H24C H 0.2855 -0.1516 1.1821 0.077 Uiso 1 1 calc R . . C101 C 0.1394(17) 0.8171(18) 0.4139(12) 0.029(5) Uiso 1 1 d G . . C102 C 0.089(2) 0.9730(18) 0.3890(13) 0.039(6) Uani 1 1 d GU . . H102 H 0.1418 1.0298 0.3992 0.043 Uiso 1 1 calc R . . C103 C -0.039(2) 1.0459(16) 0.3493(13) 0.055(8) Uani 1 1 d GU . . H103 H -0.0732 1.1525 0.3323 0.061 Uiso 1 1 calc R . . C104 C -0.1160(19) 0.963(2) 0.3344(13) 0.050(8) Uani 1 1 d GU . . H104 H -0.2033 1.0127 0.3073 0.055 Uiso 1 1 calc R . . C105 C -0.066(2) 0.807(2) 0.3593(14) 0.055(9) Uani 1 1 d GU . . H105 H -0.1185 0.7502 0.3491 0.060 Uiso 1 1 calc R . . C106 C 0.062(2) 0.7340(15) 0.3990(13) 0.045(7) Uani 1 1 d GU . . H106 H 0.0965 0.6274 0.4160 0.050 Uiso 1 1 calc R . . C107 C 0.4725(19) 0.611(2) 0.3691(12) 0.035(6) Uani 1 1 d GU . . C108 C 0.4683(19) 0.484(2) 0.3354(13) 0.048(7) Uani 1 1 d GU . . H108 H 0.3830 0.4579 0.3634 0.053 Uiso 1 1 calc R . . C109 C 0.589(2) 0.395(2) 0.2607(14) 0.051(7) Uani 1 1 d GU . . H109 H 0.5858 0.3085 0.2377 0.056 Uiso 1 1 calc R . . C110 C 0.7134(19) 0.433(2) 0.2197(12) 0.065(9) Uani 1 1 d GU . . H110 H 0.7957 0.3728 0.1686 0.071 Uiso 1 1 calc R . . C111 C 0.7177(19) 0.560(2) 0.2534(13) 0.049(7) Uani 1 1 d GU . . H111 H 0.8029 0.5865 0.2253 0.054 Uiso 1 1 calc R . . C112 C 0.597(2) 0.6491(19) 0.3281(14) 0.062(9) Uani 1 1 d GU . . H112 H 0.6001 0.7359 0.3511 0.069 Uiso 1 1 calc R . . C201 C 0.3770(17) 0.248(2) 1.0589(11) 0.035(6) Uiso 1 1 d G . . C202 C 0.3790(18) 0.379(2) 1.0884(12) 0.037(6) Uani 1 1 d GU . . H202 H 0.4608 0.4080 1.0569 0.040 Uiso 1 1 calc R . . C203 C 0.261(2) 0.4677(17) 1.1640(12) 0.047(7) Uani 1 1 d GU . . H203 H 0.2627 0.5574 1.1842 0.052 Uiso 1 1 calc R . . C204 C 0.1417(19) 0.4251(19) 1.2102(10) 0.040(7) Uiso 1 1 d G . . H204 H 0.0613 0.4857 1.2618 0.044 Uiso 1 1 calc R . . C205 C 0.1397(17) 0.2937(19) 1.1807(12) 0.059(8) Uani 1 1 d GU . . H205 H 0.0579 0.2646 1.2122 0.064 Uiso 1 1 calc R . . C206 C 0.2573(18) 0.2050(16) 1.1051(12) 0.030(6) Uani 1 1 d GU . . H206 H 0.2559 0.1152 1.0849 0.033 Uiso 1 1 calc R . . C207 C 0.7178(17) 0.0179(19) 1.0201(13) 0.041(7) Uani 1 1 d GU . . C208 C 0.780(2) -0.1396(18) 1.0423(14) 0.050(8) Uani 1 1 d GU . . H208 H 0.7300 -0.2010 1.0344 0.055 Uiso 1 1 calc R . . C209 C 0.915(2) -0.2074(17) 1.0759(14) 0.051(8) Uani 1 1 d GU . . H209 H 0.9570 -0.3150 1.0911 0.056 Uiso 1 1 calc R . . C210 C 0.9875(18) -0.118(2) 1.0874(14) 0.058(9) Uani 1 1 d GU . . H210 H 1.0797 -0.1639 1.1104 0.063 Uiso 1 1 calc R . . C211 C 0.926(2) 0.040(2) 1.0652(15) 0.057(9) Uani 1 1 d GU . . H211 H 0.9753 0.1013 1.0730 0.063 Uiso 1 1 calc R . . C212 C 0.791(2) 0.1077(16) 1.0315(14) 0.047(8) Uani 1 1 d GU . . H212 H 0.7483 0.2153 1.0163 0.052 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 0.0489(13) 0.0466(14) 0.0538(14) 0.0025(11) -0.0208(11) -0.0268(11) Ag2 0.0499(13) 0.0488(14) 0.0578(14) 0.0025(11) -0.0222(11) -0.0319(11) P1 0.066(5) 0.042(4) 0.065(5) 0.014(4) -0.038(4) -0.046(4) P2 0.012(3) 0.040(4) 0.027(4) -0.003(3) 0.004(2) 0.001(3) N1 0.047(11) 0.059(14) 0.011(8) -0.002(9) -0.007(8) -0.043(11) N2 0.020(10) 0.030(13) 0.11(2) -0.010(13) -0.018(12) 0.006(9) O1 0.047(10) 0.041(12) 0.061(13) -0.017(10) 0.013(9) -0.004(9) O2 0.048(11) 0.044(11) 0.026(9) 0.001(8) 0.004(8) -0.017(9) O3 0.082(13) 0.070(15) 0.063(13) 0.033(11) -0.035(11) -0.042(11) O4 0.056(13) 0.062(16) 0.079(15) 0.010(12) -0.013(12) -0.038(12) O5 0.041(10) 0.047(12) 0.072(14) -0.004(10) -0.028(10) -0.022(9) O6 0.057(13) 0.036(13) 0.055(12) -0.001(10) 0.001(11) -0.014(11) C1 0.036(11) 0.034(11) 0.038(12) 0.007(9) -0.002(9) -0.029(9) C2 0.034(12) 0.039(12) 0.043(12) 0.005(9) -0.009(9) -0.025(10) C3 0.037(12) 0.052(14) 0.078(16) -0.008(12) -0.010(11) -0.023(11) C4 0.039(12) 0.038(11) 0.013(9) 0.007(8) -0.005(9) -0.023(9) C5 0.041(13) 0.046(14) 0.072(15) 0.001(11) -0.015(11) -0.019(11) C6 0.042(13) 0.070(16) 0.059(15) -0.008(12) -0.014(11) -0.027(12) C7 0.053(11) 0.051(11) 0.038(10) -0.008(7) -0.017(8) -0.031(8) C8 0.050(13) 0.045(13) 0.058(15) -0.005(11) -0.006(11) -0.031(11) C9 0.038(12) 0.036(12) 0.039(12) -0.013(9) 0.000(9) -0.025(10) C10 0.044(13) 0.042(13) 0.049(14) 0.010(10) -0.004(10) -0.027(10) C11 0.048(13) 0.040(13) 0.051(13) -0.004(10) -0.009(10) -0.033(11) C12 0.050(13) 0.057(15) 0.043(13) 0.004(11) -0.001(11) -0.028(12) C13 0.033(11) 0.035(12) 0.053(14) -0.010(10) -0.019(10) -0.019(9) C14 0.040(12) 0.060(15) 0.044(14) -0.002(11) -0.018(10) -0.025(11) C16 0.041(13) 0.035(13) 0.064(15) -0.006(11) -0.017(11) -0.014(10) C17 0.043(13) 0.052(14) 0.041(13) -0.004(11) -0.022(10) -0.022(11) C18 0.029(10) 0.057(14) 0.045(14) 0.005(11) -0.021(9) -0.018(10) C19 0.025(10) 0.036(12) 0.057(13) -0.006(10) -0.005(9) -0.017(9) C20 0.071(13) 0.051(12) 0.064(12) 0.006(10) 0.024(10) -0.043(11) C21 0.046(10) 0.058(12) 0.035(10) 0.006(7) -0.029(8) -0.026(8) C22 0.059(15) 0.051(15) 0.067(15) 0.000(12) -0.010(12) -0.016(12) C23 0.111(17) 0.067(15) 0.081(16) 0.022(12) -0.040(13) -0.041(13) C102 0.037(11) 0.045(12) 0.042(12) -0.002(10) -0.008(9) -0.026(10) C103 0.047(12) 0.046(12) 0.069(15) -0.001(11) 0.005(11) -0.029(10) C104 0.033(11) 0.060(14) 0.049(13) -0.003(11) -0.006(10) -0.014(10) C105 0.062(15) 0.049(14) 0.055(14) -0.009(11) -0.019(12) -0.022(11) C106 0.045(12) 0.040(12) 0.057(13) -0.012(10) -0.018(10) -0.019(10) C107 0.031(8) 0.043(10) 0.039(10) 0.015(7) -0.025(7) -0.016(7) C108 0.034(11) 0.052(13) 0.054(13) -0.020(10) -0.013(10) -0.010(10) C109 0.031(10) 0.058(13) 0.067(15) 0.001(11) -0.007(10) -0.026(10) C110 0.044(11) 0.068(14) 0.060(12) -0.011(9) -0.012(8) -0.004(8) C111 0.043(13) 0.057(13) 0.069(14) 0.002(10) -0.011(10) -0.044(11) C112 0.061(15) 0.069(16) 0.068(15) 0.014(12) -0.011(12) -0.044(12) C202 0.024(9) 0.034(10) 0.059(13) 0.018(9) -0.014(9) -0.020(8) C203 0.052(13) 0.048(12) 0.042(12) 0.003(10) -0.033(10) -0.012(10) C205 0.027(11) 0.066(15) 0.065(14) 0.011(12) -0.009(10) -0.009(10) C206 0.022(9) 0.034(11) 0.039(11) 0.005(9) -0.021(9) -0.012(8) C207 0.044(10) 0.056(12) 0.036(10) -0.002(7) -0.008(7) -0.034(9) C208 0.044(13) 0.033(11) 0.063(14) 0.022(10) -0.017(11) -0.011(9) C209 0.033(11) 0.060(14) 0.044(13) 0.024(11) -0.020(9) -0.006(10) C210 0.058(13) 0.084(17) 0.045(13) 0.008(12) -0.037(11) -0.031(12) C211 0.035(12) 0.085(17) 0.064(16) -0.001(13) -0.021(11) -0.032(12) C212 0.034(11) 0.038(12) 0.073(15) 0.017(11) -0.026(10) -0.016(10) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Ag1 N1 2.183(19) . ? Ag1 P1 2.377(6) . ? Ag1 O1 2.379(19) . ? Ag2 N2 2.31(3) . ? Ag2 P2 2.367(7) . ? Ag2 O3 2.46(2) . ? P1 C107 1.770(15) . ? P1 C1 1.86(2) . ? P1 C101 1.832(14) . ? P2 C6 1.77(3) . ? P2 C207 1.842(13) . ? P2 C201 1.876(13) . ? N1 C7 1.35(3) . ? N1 C11 1.40(4) . ? N2 C15 1.28(4) . ? N2 C16 1.27(4) . ? O1 C19 1.30(4) . ? O2 C21 1.51(3) . ? O3 C22 1.19(4) . ? O4 C22 1.26(4) . ? O5 C24 1.35(4) . ? O6 C19 1.21(3) . ? F11A C20 1.305(16) . ? F12A C20 1.392(19) . ? F13A C20 1.33(2) . ? F11B C20 1.365(17) . ? F12B C20 1.318(18) . ? F13B C20 1.383(18) . ? F21A C23 1.308(18) . ? F22A C23 1.369(19) . ? F23A C23 1.354(18) . ? F21B C23 1.376(19) . ? F22B C23 1.353(18) . ? F23B C23 1.319(18) . ? C1 C2 1.51(4) . ? C2 C3 1.50(4) . ? C3 C4 1.538(17) . ? C4 C5 1.51(4) . ? C5 C6 1.57(5) . ? C7 C8 1.35(4) . ? C8 C9 1.47(4) . ? C9 C10 1.43(4) . ? C9 C12 1.38(4) . ? C10 C11 1.39(4) . ? C12 C13 1.305(18) 1_665 ? C13 C12 1.305(18) 1_445 ? C13 C18 1.60(4) . ? C14 C18 1.28(4) . ? C14 C15 1.42(4) . ? C16 C17 1.38(4) . ? C17 C18 1.32(4) . ? C19 C20 1.49(3) . ? C22 C23 1.55(4) . ? C101 C102 1.3900 . ? C101 C106 1.3900 . ? C102 C103 1.3900 . ? C103 C104 1.3900 . ? C104 C105 1.3900 . ? C105 C106 1.3900 . ? C107 C108 1.3900 . ? C107 C112 1.3900 . ? C108 C109 1.3900 . ? C109 C110 1.3900 . ? C110 C111 1.3900 . ? C111 C112 1.3900 . ? C201 C202 1.3900 . ? C201 C206 1.3900 . ? C202 C203 1.3900 . ? C203 C204 1.3900 . ? C204 C205 1.3900 . ? C205 C206 1.3900 . ? C207 C208 1.3900 . ? C207 C212 1.3900 . ? C208 C209 1.3900 . ? C209 C210 1.3900 . ? C210 C211 1.3900 . ? C211 C212 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 N1 Ag1 P1 143.5(6) . . ? N1 Ag1 O1 98.5(8) . . ? P1 Ag1 O1 113.8(6) . . ? N2 Ag2 P2 143.4(6) . . ? N2 Ag2 O3 102.0(8) . . ? P2 Ag2 O3 109.4(6) . . ? C107 P1 C1 105.7(11) . . ? C107 P1 C101 104.6(9) . . ? C1 P1 C101 102.6(11) . . ? C107 P1 Ag1 112.7(7) . . ? C1 P1 Ag1 114.0(9) . . ? C101 P1 Ag1 116.0(6) . . ? C6 P2 C207 108.5(12) . . ? C6 P2 C201 103.0(13) . . ? C207 P2 C201 105.5(9) . . ? C6 P2 Ag2 114.7(11) . . ? C207 P2 Ag2 113.2(6) . . ? C201 P2 Ag2 111.1(6) . . ? C7 N1 C11 114(2) . . ? C7 N1 Ag1 124.1(18) . . ? C11 N1 Ag1 121.4(17) . . ? C15 N2 C16 121(3) . . ? C15 N2 Ag2 119(2) . . ? C16 N2 Ag2 120(2) . . ? C19 O1 Ag1 128.3(17) . . ? C22 O3 Ag2 124(2) . . ? C2 C1 P1 109.7(17) . . ? C3 C2 C1 115(2) . . ? C2 C3 C4 115.3(17) . . ? C5 C4 C3 110.5(17) . . ? C4 C5 C6 113(2) . . ? C5 C6 P2 112(2) . . ? C8 C7 N1 124(3) . . ? C7 C8 C9 123(3) . . ? C10 C9 C12 127(3) . . ? C10 C9 C8 113(3) . . ? C12 C9 C8 120(3) . . ? C9 C10 C11 119(3) . . ? N1 C11 C10 126(3) . . ? C13 C12 C9 124(2) 1_665 . ? C12 C13 C18 130(2) 1_445 . ? C18 C14 C15 117(3) . . ? N2 C15 C14 120(3) . . ? N2 C16 C17 120(3) . . ? C18 C17 C16 118(3) . . ? C14 C18 C17 122(3) . . ? C14 C18 C13 120(3) . . ? C17 C18 C13 117(3) . . ? O6 C19 O1 125(3) . . ? O6 C19 C20 117(3) . . ? O1 C19 C20 116(2) . . ? F11A C20 F12B 127(2) . . ? F11A C20 F13A 96(3) . . ? F12B C20 F13A 73(3) . . ? F11A C20 F11B 46.2(16) . . ? F12B C20 F11B 96(2) . . ? F13A C20 F11B 122(3) . . ? F11A C20 F13B 85(2) . . ? F12B C20 F13B 101(3) . . ? F13A C20 F13B 29(3) . . ? F11B C20 F13B 126(2) . . ? F11A C20 F12A 117(2) . . ? F12B C20 F12A 30.7(14) . . ? F13A C20 F12A 103(3) . . ? F11B C20 F12A 73.6(19) . . ? F13B C20 F12A 131(3) . . ? F11A C20 C19 114(2) . . ? F12B C20 C19 115.9(19) . . ? F13A C20 C19 119(3) . . ? F11B C20 C19 117(2) . . ? F13B C20 C19 101(2) . . ? F12A C20 C19 107(2) . . ? O3 C22 O4 135(3) . . ? O3 C22 C23 109(3) . . ? O4 C22 C23 110(3) . . ? F21A C23 F23B 121(2) . . ? F21A C23 F23A 103(2) . . ? F23B C23 F23A 31.8(14) . . ? F21A C23 F22B 59.5(19) . . ? F23B C23 F22B 109(2) . . ? F23A C23 F22B 125(3) . . ? F21A C23 F22A 98(3) . . ? F23B C23 F22A 74(2) . . ? F23A C23 F22A 102(3) . . ? F22B C23 F22A 42.4(18) . . ? F21A C23 F21B 36.7(14) . . ? F23B C23 F21B 106(2) . . ? F23A C23 F21B 77(2) . . ? F22B C23 F21B 96(2) . . ? F22A C23 F21B 129(3) . . ? F21A C23 C22 123(2) . . ? F23B C23 C22 115(2) . . ? F23A C23 C22 120(2) . . ? F22B C23 C22 112(2) . . ? F22A C23 C22 107(2) . . ? F21B C23 C22 118(2) . . ? C102 C101 C106 120.0 . . ? C102 C101 P1 113.7(10) . . ? C106 C101 P1 126.2(10) . . ? C103 C102 C101 120.0 . . ? C104 C103 C102 120.0 . . ? C103 C104 C105 120.0 . . ? C104 C105 C106 120.0 . . ? C105 C106 C101 120.0 . . ? C108 C107 C112 120.0 . . ? C108 C107 P1 122.6(10) . . ? C112 C107 P1 117.2(10) . . ? C109 C108 C107 120.0 . . ? C108 C109 C110 120.0 . . ? C111 C110 C109 120.0 . . ? C110 C111 C112 120.0 . . ? C111 C112 C107 120.0 . . ? C202 C201 C206 120.0 . . ? C202 C201 P2 121.5(9) . . ? C206 C201 P2 117.9(9) . . ? C201 C202 C203 120.0 . . ? C204 C203 C202 120.0 . . ? C203 C204 C205 120.0 . . ? C206 C205 C204 120.0 . . ? C205 C206 C201 120.0 . . ? C208 C207 C212 120.0 . . ? C208 C207 P2 121.2(10) . . ? C212 C207 P2 118.7(10) . . ? C207 C208 C209 120.0 . . ? C210 C209 C208 120.0 . . ? C209 C210 C211 120.0 . . ? C212 C211 C210 120.0 . . ? C211 C212 C207 120.0 . . ? _diffrn_measured_fraction_theta_max 0.870 _diffrn_reflns_theta_full 23.53 _diffrn_measured_fraction_theta_full 0.870 _refine_diff_density_max 0.858 _refine_diff_density_min -0.751 _refine_diff_density_rms 0.116 data_00170o _database_code_CSD 165409 _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C43 H43 Ag Cl2 F3 N2 O3 P2' _chemical_formula_weight 933.50 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source 'C' 'C' 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'H' 'H' 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'N' 'N' 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'O' 'O' 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'F' 'F' 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' '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' 'Cl' 'Cl' 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting ? _symmetry_space_group_name_H-M ? loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, z' 'x+1/4, -y+1/4, z+1/4' '-x+1/4, y+1/4, z+1/4' 'x, y+1/2, z+1/2' '-x, -y+1/2, z+1/2' 'x+1/4, -y+3/4, z+3/4' '-x+1/4, y+3/4, z+3/4' 'x+1/2, y, z+1/2' '-x+1/2, -y, z+1/2' 'x+3/4, -y+1/4, z+3/4' '-x+3/4, y+1/4, z+3/4' 'x+1/2, y+1/2, z' '-x+1/2, -y+1/2, z' 'x+3/4, -y+3/4, z+1/4' '-x+3/4, y+3/4, z+1/4' _cell_length_a 31.5201(7) _cell_length_b 39.6365(10) _cell_length_c 13.9957(4) _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 90.00 _cell_volume 17485.5(8) _cell_formula_units_Z 16 _cell_measurement_temperature 150(2) _cell_measurement_reflns_used ? _cell_measurement_theta_min ? _cell_measurement_theta_max ? _exptl_crystal_description ? _exptl_crystal_colour ? _exptl_crystal_size_max 0.33 _exptl_crystal_size_mid 0.15 _exptl_crystal_size_min 0.10 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.418 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 7632 _exptl_absorpt_coefficient_mu 0.709 _exptl_absorpt_correction_type ? _exptl_absorpt_correction_T_min 0.7997 _exptl_absorpt_correction_T_max 0.9325 _exptl_absorpt_process_details ? _exptl_special_details ; ? ; _diffrn_ambient_temperature 150(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 ? _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 9871 _diffrn_reflns_av_R_equivalents 0.0000 _diffrn_reflns_av_sigmaI/netI 0.0489 _diffrn_reflns_limit_h_min -40 _diffrn_reflns_limit_h_max 40 _diffrn_reflns_limit_k_min -51 _diffrn_reflns_limit_k_max 51 _diffrn_reflns_limit_l_min -18 _diffrn_reflns_limit_l_max 18 _diffrn_reflns_theta_min 2.58 _diffrn_reflns_theta_max 27.51 _reflns_number_total 9871 _reflns_number_gt 6463 _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^)+(0.1582P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment mixed _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881' _refine_ls_abs_structure_Flack 0.00 _refine_ls_number_reflns 9871 _refine_ls_number_parameters 457 _refine_ls_number_restraints 84 _refine_ls_R_factor_all 0.1090 _refine_ls_R_factor_gt 0.0699 _refine_ls_wR_factor_ref 0.2324 _refine_ls_wR_factor_gt 0.1961 _refine_ls_goodness_of_fit_ref 1.038 _refine_ls_restrained_S_all 1.057 _refine_ls_shift/su_max 0.791 _refine_ls_shift/su_mean 0.159 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 0.274807(11) 0.000055(19) 0.76211(15) 0.04442(17) Uani 1 1 d . . . P1 P 0.31158(8) 0.03864(8) 0.6539(2) 0.0532(8) Uani 1 1 d . . . P2 P 0.31166(7) -0.03808(8) 0.87183(19) 0.0518(8) Uani 1 1 d . . . N1 N 0.2211(3) -0.0388(2) 0.7048(7) 0.061(3) Uani 1 1 d . . . N2 N 0.2213(2) 0.03763(19) 0.8154(6) 0.051(2) Uani 1 1 d . . . C1 C 0.2780(4) -0.0644(2) 0.9478(8) 0.063(3) Uani 1 1 d . . . H1A H 0.2610 -0.0798 0.9073 0.076 Uiso 1 1 calc R . . H1B H 0.2961 -0.0784 0.9900 0.076 Uiso 1 1 calc R . . C2 C 0.2503(3) 0.04379(17) 0.5060(12) 0.0516(19) Uani 1 1 d . . . H2A H 0.2695 0.0310 0.4632 0.062 Uiso 1 1 calc R . . H2B H 0.2332 0.0272 0.5422 0.062 Uiso 1 1 calc R . . C3 C 0.2784(2) 0.0651(3) 0.5797(10) 0.067(4) Uani 1 1 d . . . H3A H 0.2594 0.0785 0.6211 0.081 Uiso 1 1 calc R . . H3B H 0.2966 0.0809 0.5436 0.081 Uiso 1 1 calc R . . C4 C 0.1852(3) -0.0430(3) 0.7632(11) 0.061(3) Uani 1 1 d . . . H4A H 0.1796 -0.0289 0.8164 0.073 Uiso 1 1 calc R . . C5 C 0.1583(4) -0.0697(3) 0.7372(10) 0.077(4) Uani 1 1 d . . . H5A H 0.1329 -0.0729 0.7726 0.092 Uiso 1 1 calc R . . C6 C 0.1669(4) -0.0910(3) 0.6637(12) 0.104(6) Uani 1 1 d . . . H6A H 0.1478 -0.1086 0.6474 0.125 Uiso 1 1 calc R . . C7 C 0.2059(4) -0.0861(3) 0.6110(12) 0.089(4) Uani 1 1 d . . . H7A H 0.2135 -0.1013 0.5613 0.107 Uiso 1 1 calc R . . C8 C 0.2316(3) -0.0596(2) 0.6330(8) 0.059(3) Uani 1 1 d . . . H8A H 0.2569 -0.0559 0.5976 0.071 Uiso 1 1 calc R . . C9 C 0.1861(3) 0.0443(3) 0.7762(10) 0.056(3) Uani 1 1 d . . . H9A H 0.1772 0.0295 0.7267 0.067 Uiso 1 1 calc R . . C10 C 0.1586(3) 0.0714(3) 0.7979(10) 0.089(6) Uani 1 1 d . . . H10A H 0.1331 0.0748 0.7630 0.107 Uiso 1 1 calc R . . C11 C 0.1702(3) 0.0935(2) 0.8740(9) 0.062(3) Uani 1 1 d . . . C12 C 0.2065(3) 0.0868(2) 0.9151(10) 0.074(4) Uani 1 1 d . . . H12A H 0.2170 0.1009 0.9645 0.089 Uiso 1 1 calc R . . C13 C 0.2286(3) 0.0599(3) 0.8870(11) 0.075(4) Uani 1 1 d . . . H13A H 0.2535 0.0557 0.9231 0.090 Uiso 1 1 calc R . . C14 C 0.1463(3) 0.1226(2) 0.9004(9) 0.060(3) Uani 1 1 d . . . H14 H 0.1565 0.1395 0.9425 0.072 Uiso 1 1 calc R . . C15 C 0.1137(5) 0.1233(4) 0.8660(9) 0.121(6) Uani 1 1 d . . . H15 H 0.1038 0.1077 0.8195 0.145 Uiso 1 1 calc R . . C16 C 0.2618(8) 0.1723(8) 0.732(2) 0.42(3) Uani 1 1 d DU . . H16A H 0.2501 0.1939 0.7105 0.629 Uiso 1 1 calc R . . H16B H 0.2814 0.1637 0.6832 0.629 Uiso 1 1 calc R . . H16C H 0.2769 0.1754 0.7922 0.629 Uiso 1 1 calc R . . C17 C 0.2752(4) -0.1713(4) 0.877(4) 0.38(3) Uani 1 1 d U . . H17A H 0.3052 -0.1671 0.8597 0.456 Uiso 1 1 calc R . . H17C H 0.2692 -0.1648 0.9436 0.456 Uiso 1 1 calc R . . C21 C 0.3440(2) -0.06897(18) 0.8052(6) 0.067(3) Uani 1 1 d G . . C22 C 0.3235(2) -0.0930(2) 0.7495(5) 0.084(4) Uani 1 1 d G . . H22A H 0.2934 -0.0946 0.7507 0.100 Uiso 1 1 calc R . . C23 C 0.3470(3) -0.1147(2) 0.6922(6) 0.143(8) Uani 1 1 d G . . H23A H 0.3330 -0.1311 0.6542 0.172 Uiso 1 1 calc R . . C24 C 0.3910(3) -0.1124(3) 0.6905(8) 0.129(7) Uani 1 1 d G . . H24A H 0.4070 -0.1273 0.6514 0.155 Uiso 1 1 calc R . . C25 C 0.41150(19) -0.0884(3) 0.7462(9) 0.150(8) Uani 1 1 d G . . H25A H 0.4416 -0.0868 0.7450 0.180 Uiso 1 1 calc R . . C26 C 0.3880(2) -0.0667(2) 0.8035(8) 0.123(8) Uani 1 1 d G . . H26A H 0.4021 -0.0502 0.8415 0.148 Uiso 1 1 calc R . . C31 C 0.3487(3) 0.0201(2) 0.5664(7) 0.065(4) Uani 1 1 d G . . C32 C 0.3705(3) 0.03876(19) 0.4980(7) 0.104(5) Uani 1 1 d G . . H32A H 0.3670 0.0625 0.4951 0.125 Uiso 1 1 calc R . . C33 C 0.3975(3) 0.0226(3) 0.4341(7) 0.119(7) Uani 1 1 d G . . H33A H 0.4124 0.0354 0.3874 0.143 Uiso 1 1 calc R . . C34 C 0.4026(3) -0.0122(3) 0.4385(8) 0.156(9) Uani 1 1 d G . . H34A H 0.4210 -0.0232 0.3948 0.187 Uiso 1 1 calc R . . C35 C 0.3808(3) -0.03083(19) 0.5068(9) 0.128(6) Uani 1 1 d G . . H35A H 0.3844 -0.0546 0.5098 0.153 Uiso 1 1 calc R . . C36 C 0.3539(3) -0.0147(2) 0.5707(7) 0.086(5) Uani 1 1 d G . . H36A H 0.3390 -0.0274 0.6174 0.103 Uiso 1 1 calc R . . C41 C 0.34325(18) 0.06831(19) 0.7217(5) 0.068(4) Uani 1 1 d G . . C42 C 0.38697(19) 0.0643(2) 0.7279(7) 0.115(6) Uani 1 1 d G . . H42A H 0.4007 0.0473 0.6913 0.138 Uiso 1 1 calc R . . C43 C 0.41058(15) 0.0851(3) 0.7875(8) 0.160(9) Uani 1 1 d G . . H43A H 0.4405 0.0824 0.7917 0.192 Uiso 1 1 calc R . . C44 C 0.3905(2) 0.1099(2) 0.8411(7) 0.122(6) Uani 1 1 d G . . H44A H 0.4066 0.1242 0.8818 0.146 Uiso 1 1 calc R . . C45 C 0.3467(2) 0.11396(17) 0.8349(6) 0.079(4) Uani 1 1 d G . . H45A H 0.3330 0.1309 0.8715 0.095 Uiso 1 1 calc R . . C46 C 0.32314(15) 0.0931(2) 0.7753(6) 0.098(5) Uani 1 1 d G . . H46A H 0.2933 0.0959 0.7711 0.117 Uiso 1 1 calc R . . C51 C 0.3480(3) -0.0197(2) 0.9537(7) 0.072(4) Uani 1 1 d G . . C52 C 0.3693(3) -0.0398(2) 1.0192(8) 0.137(8) Uani 1 1 d G . . H52A H 0.3648 -0.0635 1.0196 0.165 Uiso 1 1 calc R . . C53 C 0.3972(3) -0.0253(4) 1.0843(8) 0.202(14) Uani 1 1 d G . . H53A H 0.4118 -0.0391 1.1291 0.242 Uiso 1 1 calc R . . C54 C 0.4038(3) 0.0093(4) 1.0838(8) 0.139(8) Uani 1 1 d G . . H54A H 0.4229 0.0192 1.1282 0.167 Uiso 1 1 calc R . . C55 C 0.3825(3) 0.0295(2) 1.0182(9) 0.146(9) Uani 1 1 d G . . H55A H 0.3871 0.0532 1.0178 0.175 Uiso 1 1 calc R . . C56 C 0.3547(3) 0.0150(2) 0.9531(7) 0.090(5) Uani 1 1 d G . . H56A H 0.3401 0.0288 0.9083 0.108 Uiso 1 1 calc R . . C81 C 0.2461(4) -0.2060(5) 0.5245(15) 0.41(3) Uani 1 1 d DU . . C82 C 0.2473(7) -0.1711(4) 0.515(2) 0.148(6) Uani 1 1 d DU . . F1 F 0.2474(3) -0.2197(3) 0.6087(11) 0.177(5) Uani 1 1 d DU . . F2 F 0.2243(6) -0.2175(5) 0.4618(17) 0.43(2) Uani 1 1 d DU . . F3 F 0.2895(6) -0.2113(9) 0.4898(16) 0.63(3) Uani 1 1 d DU . . O1 O 0.2786(8) -0.1569(7) 0.5375(16) 0.466(9) Uani 1 1 d DU . . O2 O 0.2130(4) -0.1629(5) 0.4816(9) 0.205(8) Uani 1 1 d DU . . O3 O 0.2274(2) 0.1482(2) 0.7452(8) 0.119(4) Uani 1 1 d DU . . H3 H 0.2337 0.1349 0.7898 0.179 Uiso 1 1 calc R . . Cl1 Cl 0.2306(3) -0.1517(4) 0.7753(13) 0.369(8) Uani 1 1 d U . . Cl2 Cl 0.2580(2) -0.2094(3) 0.8476(11) 0.289(6) Uani 1 1 d U . . 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 0.0419(2) 0.0425(2) 0.0489(3) -0.00651(15) -0.0002(5) -0.0006(4) P1 0.0522(14) 0.0554(18) 0.052(2) 0.0009(16) -0.0032(14) -0.0136(12) P2 0.0457(13) 0.0571(18) 0.052(2) 0.0027(16) 0.0074(14) 0.0063(12) N1 0.067(5) 0.053(5) 0.065(7) 0.025(5) -0.017(5) -0.015(4) N2 0.041(4) 0.058(5) 0.053(6) -0.027(4) -0.005(4) 0.003(4) C1 0.111(8) 0.041(5) 0.038(5) -0.008(5) 0.017(5) -0.002(5) C2 0.047(3) 0.058(3) 0.049(5) -0.018(7) -0.004(2) -0.010(5) C3 0.037(4) 0.061(7) 0.103(10) 0.024(7) -0.008(5) -0.020(4) C4 0.046(5) 0.060(6) 0.078(8) 0.012(6) 0.000(5) -0.020(4) C5 0.078(7) 0.064(7) 0.088(9) -0.007(6) -0.028(6) -0.014(6) C6 0.146(11) 0.059(7) 0.109(11) 0.012(7) -0.086(10) -0.055(7) C7 0.089(8) 0.077(9) 0.101(13) -0.009(9) 0.002(9) -0.016(7) C8 0.081(6) 0.046(6) 0.050(7) -0.031(5) -0.013(6) -0.022(5) C9 0.073(6) 0.049(6) 0.047(5) 0.002(5) 0.000(5) 0.003(4) C10 0.040(5) 0.110(10) 0.116(12) 0.082(9) 0.007(6) 0.032(6) C11 0.071(6) 0.046(5) 0.069(7) -0.003(5) -0.019(6) -0.003(4) C12 0.102(8) 0.043(6) 0.077(10) -0.009(6) 0.031(8) 0.028(6) C13 0.059(6) 0.094(9) 0.072(9) 0.019(7) -0.004(6) 0.003(6) C14 0.062(5) 0.041(4) 0.077(7) -0.017(4) 0.004(5) 0.019(3) C15 0.157(12) 0.162(13) 0.043(8) 0.039(9) -0.040(8) -0.056(11) C16 0.41(4) 0.54(6) 0.31(4) 0.34(4) 0.21(3) 0.25(4) C17 0.066(9) 0.095(11) 0.98(8) -0.01(3) 0.08(2) 0.010(7) C21 0.094(8) 0.043(6) 0.063(8) -0.003(6) 0.015(6) -0.008(5) C22 0.111(8) 0.099(9) 0.041(6) -0.001(6) 0.026(6) 0.055(7) C23 0.223(18) 0.118(13) 0.089(11) -0.053(10) 0.056(13) -0.044(12) C24 0.112(11) 0.147(16) 0.129(16) 0.017(13) -0.011(12) 0.040(11) C25 0.087(8) 0.181(15) 0.184(18) -0.118(15) -0.004(11) 0.060(10) C26 0.066(8) 0.089(10) 0.21(2) -0.034(12) 0.000(11) 0.001(7) C31 0.037(6) 0.104(10) 0.053(7) -0.010(7) 0.005(5) 0.006(6) C32 0.058(7) 0.176(14) 0.077(9) 0.054(11) 0.011(7) 0.021(8) C33 0.056(8) 0.225(19) 0.075(11) 0.065(12) 0.011(7) 0.024(9) C34 0.065(11) 0.31(3) 0.090(15) -0.072(18) 0.005(10) 0.051(13) C35 0.103(10) 0.137(12) 0.143(15) -0.018(12) 0.066(11) 0.027(9) C36 0.053(7) 0.123(11) 0.082(11) -0.033(10) 0.028(7) -0.029(7) C41 0.044(5) 0.092(9) 0.067(8) 0.007(7) -0.020(5) -0.037(5) C42 0.081(8) 0.128(11) 0.135(15) -0.060(11) -0.036(9) -0.023(7) C43 0.090(9) 0.172(16) 0.22(2) -0.050(17) -0.088(13) 0.022(11) C44 0.132(10) 0.075(8) 0.157(15) 0.006(8) -0.105(11) -0.054(7) C45 0.083(7) 0.054(6) 0.101(12) 0.001(6) 0.008(7) -0.016(5) C46 0.058(6) 0.066(7) 0.169(15) -0.027(9) 0.008(8) 0.014(5) C51 0.041(6) 0.109(10) 0.064(9) 0.026(8) 0.018(6) 0.026(6) C52 0.060(8) 0.26(2) 0.091(13) 0.061(15) -0.028(8) 0.019(10) C53 0.079(12) 0.39(4) 0.135(19) 0.11(2) -0.048(12) -0.082(17) C54 0.043(8) 0.31(3) 0.061(11) 0.001(15) -0.007(7) -0.006(11) C55 0.044(6) 0.234(18) 0.159(17) -0.132(16) 0.022(9) 0.000(9) C56 0.063(8) 0.098(10) 0.110(13) -0.045(11) -0.003(9) -0.005(7) C81 0.041(8) 0.35(4) 0.83(8) 0.38(5) -0.011(19) -0.025(13) C82 0.24(2) 0.107(9) 0.097(9) 0.012(17) 0.042(10) 0.004(17) F1 0.143(9) 0.129(8) 0.260(15) 0.080(9) -0.010(8) -0.019(5) F2 0.284(19) 0.234(16) 0.78(5) -0.10(3) -0.35(3) -0.019(15) F3 0.31(2) 1.15(7) 0.41(3) -0.43(4) 0.10(2) 0.16(4) O1 0.69(2) 0.51(2) 0.19(2) -0.06(2) 0.12(3) -0.520 O2 0.165(9) 0.34(2) 0.109(9) -0.093(12) -0.018(8) 0.163(12) O3 0.086(5) 0.117(6) 0.155(8) 0.083(7) -0.079(5) -0.030(4) Cl1 0.229(7) 0.371(14) 0.51(2) 0.244(16) 0.137(11) 0.058(9) Cl2 0.150(4) 0.259(8) 0.458(17) 0.054(10) 0.105(8) -0.025(5) _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 N2 2.370(7) . ? Ag N1 2.425(8) . ? Ag P2 2.448(3) . ? Ag P1 2.444(3) . ? P1 C3 1.808(11) . ? P1 C41 1.811(6) . ? P1 C31 1.847(7) . ? P2 C51 1.778(8) . ? P2 C1 1.829(10) . ? P2 C21 1.847(6) . ? N1 C8 1.342(13) . ? N1 C4 1.406(14) . ? N2 C9 1.266(12) . ? N2 C13 1.355(16) . ? C1 C2 1.461(15) 10 ? C2 C1 1.461(15) 10_554 ? C2 C3 1.599(16) . ? C4 C5 1.402(13) . ? C5 C6 1.359(19) . ? C6 C7 1.446(19) . ? C6 C15 1.839(19) 8_544 ? C7 C8 1.363(13) . ? C9 C10 1.413(15) . ? C10 C11 1.427(17) . ? C11 C12 1.307(14) . ? C11 C14 1.425(13) . ? C12 C13 1.332(14) . ? C14 C15 1.134(13) . ? C15 C6 1.839(19) 4 ? C16 O3 1.454(19) . ? C17 Cl2 1.65(2) . ? C17 Cl1 2.14(5) . ? C21 C22 1.3900 . ? C21 C26 1.3900 . ? C22 C23 1.3900 . ? C23 C24 1.3900 . ? C24 C25 1.3900 . ? C25 C26 1.3900 . ? C31 C32 1.3900 . ? C31 C36 1.3900 . ? C32 C33 1.3900 . ? C33 C34 1.3900 . ? C34 C35 1.3900 . ? C35 C36 1.3900 . ? C41 C42 1.3900 . ? C41 C46 1.3900 . ? C42 C43 1.3900 . ? C43 C44 1.3900 . ? C44 C45 1.3900 . ? C45 C46 1.3900 . ? C51 C52 1.3900 . ? C51 C56 1.3900 . ? C52 C53 1.3900 . ? C53 C54 1.3900 . ? C54 C55 1.3900 . ? C55 C56 1.3900 . ? C81 F2 1.205(17) . ? C81 F1 1.298(16) . ? C81 C82 1.388(16) . ? C81 F3 1.467(15) . ? C82 O1 1.177(15) . ? C82 O2 1.224(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 N2 Ag N1 90.42(18) . . ? N2 Ag P2 121.9(2) . . ? N1 Ag P2 98.40(19) . . ? N2 Ag P1 98.0(2) . . ? N1 Ag P1 121.6(2) . . ? P2 Ag P1 123.36(5) . . ? C3 P1 C41 104.1(4) . . ? C3 P1 C31 102.4(6) . . ? C41 P1 C31 104.9(4) . . ? C3 P1 Ag 116.4(3) . . ? C41 P1 Ag 110.1(3) . . ? C31 P1 Ag 117.6(3) . . ? C51 P2 C1 103.5(5) . . ? C51 P2 C21 104.0(4) . . ? C1 P2 C21 103.6(4) . . ? C51 P2 Ag 117.2(3) . . ? C1 P2 Ag 116.3(4) . . ? C21 P2 Ag 110.8(3) . . ? C8 N1 C4 124.1(9) . . ? C8 N1 Ag 117.8(7) . . ? C4 N1 Ag 116.4(7) . . ? C9 N2 C13 109.4(9) . . ? C9 N2 Ag 128.2(7) . . ? C13 N2 Ag 121.5(6) . . ? C2 C1 P2 111.1(6) 10 . ? C1 C2 C3 113.8(5) 10_554 . ? C2 C3 P1 112.6(7) . . ? C5 C4 N1 115.2(12) . . ? C6 C5 C4 123.0(13) . . ? C5 C6 C7 118.2(10) . . ? C5 C6 C15 130.5(13) . 8_544 ? C7 C6 C15 111.3(13) . 8_544 ? C8 C7 C6 119.6(13) . . ? N1 C8 C7 119.7(11) . . ? N2 C9 C10 127.1(12) . . ? C9 C10 C11 118.0(9) . . ? C12 C11 C14 120.9(10) . . ? C12 C11 C10 115.3(10) . . ? C14 C11 C10 123.6(9) . . ? C11 C12 C13 119.3(12) . . ? C12 C13 N2 130.7(12) . . ? C15 C14 C11 112.9(10) . . ? C14 C15 C6 109.9(11) . 4 ? Cl2 C17 Cl1 87.3(19) . . ? C22 C21 C26 120.0 . . ? C22 C21 P2 118.7(4) . . ? C26 C21 P2 121.1(4) . . ? C21 C22 C23 120.0 . . ? C24 C23 C22 120.0 . . ? C23 C24 C25 120.0 . . ? C26 C25 C24 120.0 . . ? C25 C26 C21 120.0 . . ? C32 C31 C36 120.0 . . ? C32 C31 P1 123.9(6) . . ? C36 C31 P1 116.0(6) . . ? C31 C32 C33 120.0 . . ? C34 C33 C32 120.0 . . ? C33 C34 C35 120.0 . . ? C36 C35 C34 120.0 . . ? C35 C36 C31 120.0 . . ? C42 C41 C46 120.0 . . ? C42 C41 P1 120.3(4) . . ? C46 C41 P1 119.4(4) . . ? C41 C42 C43 120.0 . . ? C44 C43 C42 120.0 . . ? C43 C44 C45 120.0 . . ? C46 C45 C44 120.0 . . ? C45 C46 C41 120.0 . . ? C52 C51 C56 120.0 . . ? C52 C51 P2 120.0(6) . . ? C56 C51 P2 120.0(6) . . ? C51 C52 C53 120.0 . . ? C54 C53 C52 120.0 . . ? C53 C54 C55 120.0 . . ? C56 C55 C54 120.0 . . ? C55 C56 C51 120.0 . . ? F2 C81 F1 121.4(16) . . ? F2 C81 C82 109.1(18) . . ? F1 C81 C82 120(2) . . ? F2 C81 F3 103.5(16) . . ? F1 C81 F3 102.2(14) . . ? C82 C81 F3 95.1(19) . . ? O1 C82 O2 135.7(18) . . ? O1 C82 C81 118.4(19) . . ? O2 C82 C81 105.9(16) . . ? _diffrn_measured_fraction_theta_max 0.997 _diffrn_reflns_theta_full 27.51 _diffrn_measured_fraction_theta_full 0.997 _refine_diff_density_max 2.115 _refine_diff_density_min -0.618 _refine_diff_density_rms 0.128