# Electronic Supplementary Material (ESI) for Dalton Transactions # This journal is © The Royal Society of Chemistry 2013 ####################################################################### # # Cambridge Crystallographic Data Centre # CCDC # ####################################################################### # # This CIF contains data from an original supplementary publication # deposited with the CCDC, and may include chemical, crystal, # experimental, refinement, atomic coordinates, # anisotropic displacement parameters and molecular geometry data, # as required by the journal to which it was submitted. # # This CIF is provided on the understanding that it is used for bona # fide research purposes only. It may contain copyright material # of the CCDC or of third parties, and may not be copied or further # disseminated in any form, whether machine-readable or not, # except for the purpose of generating routine backup copies # on your local computer system. # # For further information on the CCDC, data deposition and # data retrieval see: # www.ccdc.cam.ac.uk # # Bona fide researchers may freely download Mercury and enCIFer # from this site to visualise CIF-encoded structures and # to carry out CIF format checking respectively. # ####################################################################### data_vitor19 _database_code_depnum_ccdc_archive 'CCDC 925659' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'C93 H81 Ag3 Cl2 N3 P6 S3, C H2 Cl2' _chemical_formula_sum 'C94 H83 Ag3 Cl4 N3 P6 S3' _chemical_formula_weight 2002.04 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' P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' S S 0.1246 0.1234 '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 Triclinic _symmetry_space_group_name_H-M 'P -1' _symmetry_space_group_name_Hall '-P 1' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 10.4426(2) _cell_length_b 18.5138(4) _cell_length_c 25.2621(5) _cell_angle_alpha 75.6240(10) _cell_angle_beta 87.4740(10) _cell_angle_gamma 87.7440(10) _cell_volume 4724.41(17) _cell_formula_units_Z 2 _cell_measurement_temperature 173(2) _cell_measurement_reflns_used 32929 _cell_measurement_theta_min 0.998 _cell_measurement_theta_max 27.485 _exptl_crystal_description block _exptl_crystal_colour colorless _exptl_crystal_size_max 0.34 _exptl_crystal_size_mid 0.16 _exptl_crystal_size_min 0.12 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.407 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 2030 _exptl_absorpt_coefficient_mu 0.941 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.70336 _exptl_absorpt_correction_T_max 0.98662 _exptl_absorpt_process_details 'MULscanABS in PLATON (Spek, 2003)' _exptl_special_details ; ? ; _diffrn_ambient_temperature 173(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 KappaCCD _diffrn_measurement_method 'phi and omega scans' _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 45711 _diffrn_reflns_av_R_equivalents 0.0724 _diffrn_reflns_av_sigmaI/netI 0.0833 _diffrn_reflns_limit_h_min -13 _diffrn_reflns_limit_h_max 13 _diffrn_reflns_limit_k_min -18 _diffrn_reflns_limit_k_max 24 _diffrn_reflns_limit_l_min -27 _diffrn_reflns_limit_l_max 32 _diffrn_reflns_theta_min 1.14 _diffrn_reflns_theta_max 27.49 _reflns_number_total 21443 _reflns_number_gt 14775 _reflns_threshold_expression I>2\s(I) _computing_data_collection 'Collect (Nonius B.V., 1998)' _computing_cell_refinement 'Denzo (Nonius B.V., 1998)' _computing_data_reduction 'Denzo (Nonius B.V., 1998)' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1997)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 2008)' _computing_molecular_graphics 'PLATON 98 (Spek, 1998)' _computing_publication_material 'SHELXL-97 (Sheldrick, 1997)' _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^ > 2\s(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^)+(0.0867P)^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 constr _refine_ls_extinction_method SHELXL _refine_ls_extinction_coef 0.0045(2) _refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^ _refine_ls_number_reflns 21443 _refine_ls_number_parameters 1016 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0876 _refine_ls_R_factor_gt 0.0568 _refine_ls_wR_factor_ref 0.1586 _refine_ls_wR_factor_gt 0.1446 _refine_ls_goodness_of_fit_ref 1.022 _refine_ls_restrained_S_all 1.022 _refine_ls_shift/su_max 0.001 _refine_ls_shift/su_mean 0.000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group C1 C 0.2616(4) 0.0995(3) 0.58258(17) 0.0338(10) Uani 1 1 d . . . C2 C 0.2375(5) 0.0269(3) 0.5812(2) 0.0458(12) Uani 1 1 d . . . H2 H 0.3006 -0.0116 0.5926 0.055 Uiso 1 1 calc R . . C3 C 0.1209(6) 0.0103(4) 0.5629(2) 0.0630(16) Uani 1 1 d . . . H3 H 0.1059 -0.0395 0.5615 0.076 Uiso 1 1 calc R . . C4 C 0.0276(5) 0.0643(4) 0.5471(2) 0.0691(19) Uani 1 1 d . . . H4 H -0.0521 0.0524 0.5351 0.083 Uiso 1 1 calc R . . C5 C 0.0515(6) 0.1379(4) 0.5487(3) 0.0683(18) Uani 1 1 d . . . H5 H -0.0120 0.1761 0.5375 0.082 Uiso 1 1 calc R . . C6 C 0.1660(5) 0.1547(3) 0.5664(2) 0.0498(13) Uani 1 1 d . . . H6 H 0.1807 0.2045 0.5678 0.060 Uiso 1 1 calc R . . C7 C 0.5194(4) 0.0494(2) 0.61180(17) 0.0326(10) Uani 1 1 d . . . C8 C 0.5509(5) 0.0245(3) 0.5659(2) 0.0418(11) Uani 1 1 d . . . H8 H 0.5089 0.0461 0.5329 0.050 Uiso 1 1 calc R . . C9 C 0.6449(5) -0.0327(3) 0.5673(2) 0.0479(13) Uani 1 1 d . . . H9 H 0.6677 -0.0489 0.5352 0.057 Uiso 1 1 calc R . . C10 C 0.7025(5) -0.0644(3) 0.6153(2) 0.0561(15) Uani 1 1 d . . . H10 H 0.7645 -0.1037 0.6166 0.067 Uiso 1 1 calc R . . C11 C 0.6724(5) -0.0403(3) 0.6616(2) 0.0586(16) Uani 1 1 d . . . H11 H 0.7129 -0.0633 0.6947 0.070 Uiso 1 1 calc R . . C12 C 0.5825(4) 0.0175(3) 0.66004(19) 0.0437(12) Uani 1 1 d . . . H12 H 0.5641 0.0353 0.6918 0.052 Uiso 1 1 calc R . . C13 C 0.6438(4) 0.2971(2) 0.58971(16) 0.0276(9) Uani 1 1 d . . . C14 C 0.7076(4) 0.3566(3) 0.55856(19) 0.0390(11) Uani 1 1 d . . . H14 H 0.6616 0.3955 0.5343 0.047 Uiso 1 1 calc R . . C15 C 0.8403(4) 0.3609(3) 0.5621(2) 0.0478(13) Uani 1 1 d . . . H15 H 0.8843 0.4014 0.5389 0.057 Uiso 1 1 calc R . . C16 C 0.9073(4) 0.3073(3) 0.5984(2) 0.0481(13) Uani 1 1 d . . . H16 H 0.9973 0.3109 0.6008 0.058 Uiso 1 1 calc R . . C17 C 0.8443(5) 0.2482(3) 0.6316(2) 0.0509(14) Uani 1 1 d . . . H17 H 0.8904 0.2112 0.6573 0.061 Uiso 1 1 calc R . . C18 C 0.7135(4) 0.2425(3) 0.62759(18) 0.0405(11) Uani 1 1 d . . . H18 H 0.6704 0.2014 0.6505 0.049 Uiso 1 1 calc R . . C19 C 0.4014(4) 0.3535(2) 0.53732(16) 0.0270(9) Uani 1 1 d . . . C20 C 0.2794(4) 0.3804(3) 0.54804(18) 0.0362(10) Uani 1 1 d . . . H20 H 0.2421 0.3653 0.5839 0.043 Uiso 1 1 calc R . . C21 C 0.2112(4) 0.4288(3) 0.5076(2) 0.0497(14) Uani 1 1 d . . . H21 H 0.1281 0.4466 0.5159 0.060 Uiso 1 1 calc R . . C22 C 0.2636(5) 0.4509(3) 0.45567(19) 0.0475(13) Uani 1 1 d . . . H22 H 0.2166 0.4844 0.4281 0.057 Uiso 1 1 calc R . . C23 C 0.3845(5) 0.4249(3) 0.44298(18) 0.0444(12) Uani 1 1 d . . . H23 H 0.4199 0.4396 0.4068 0.053 Uiso 1 1 calc R . . C24 C 0.4539(4) 0.3764(3) 0.48440(17) 0.0383(11) Uani 1 1 d . . . H24 H 0.5375 0.3591 0.4762 0.046 Uiso 1 1 calc R . . C25 C 0.5034(5) 0.2008(2) 0.51738(17) 0.0370(10) Uani 1 1 d . . . C26 C 0.6347(5) 0.1879(3) 0.5071(2) 0.0532(14) Uani 1 1 d . . . H26 H 0.6923 0.1775 0.5363 0.064 Uiso 1 1 calc R . . C27 C 0.6795(7) 0.1904(4) 0.4544(3) 0.0725(19) Uani 1 1 d . . . H27 H 0.7684 0.1825 0.4474 0.087 Uiso 1 1 calc R . . C28 C 0.5983(8) 0.2038(4) 0.4129(3) 0.080(2) Uani 1 1 d . . . C29 C 0.4691(8) 0.2158(4) 0.4216(2) 0.078(2) Uani 1 1 d . . . H29 H 0.4124 0.2248 0.3921 0.093 Uiso 1 1 calc R . . C30 C 0.4218(6) 0.2146(3) 0.47543(19) 0.0521(13) Uani 1 1 d . . . H30 H 0.3329 0.2233 0.4821 0.062 Uiso 1 1 calc R . . C31 C 0.5629(9) 0.2477(4) 0.3118(4) 0.118(3) Uani 1 1 d . . . H31A H 0.4842 0.2193 0.3169 0.177 Uiso 1 1 calc R . . H31B H 0.5910 0.2592 0.2732 0.177 Uiso 1 1 calc R . . H31C H 0.5465 0.2943 0.3231 0.177 Uiso 1 1 calc R . . C32 C 0.2633(4) 0.4790(2) 0.66500(16) 0.0286(9) Uani 1 1 d . . . C33 C 0.1421(4) 0.4541(3) 0.65909(19) 0.0397(11) Uani 1 1 d . . . H33 H 0.1178 0.4061 0.6797 0.048 Uiso 1 1 calc R . . C34 C 0.0573(5) 0.4974(3) 0.62415(19) 0.0455(12) Uani 1 1 d . . . H34 H -0.0254 0.4795 0.6211 0.055 Uiso 1 1 calc R . . C35 C 0.0906(5) 0.5666(3) 0.5934(2) 0.0526(14) Uani 1 1 d . . . H35 H 0.0318 0.5961 0.5688 0.063 Uiso 1 1 calc R . . C36 C 0.2094(5) 0.5928(3) 0.5984(2) 0.0584(16) Uani 1 1 d . . . H36 H 0.2325 0.6409 0.5775 0.070 Uiso 1 1 calc R . . C37 C 0.2960(5) 0.5492(3) 0.6340(2) 0.0459(13) Uani 1 1 d . . . H37 H 0.3783 0.5676 0.6371 0.055 Uiso 1 1 calc R . . C38 C 0.5233(4) 0.4552(2) 0.70661(16) 0.0317(9) Uani 1 1 d . . . C39 C 0.5437(5) 0.5267(3) 0.7140(2) 0.0440(12) Uani 1 1 d . . . H39 H 0.4728 0.5583 0.7191 0.053 Uiso 1 1 calc R . . C40 C 0.6669(5) 0.5508(4) 0.7139(3) 0.0640(16) Uani 1 1 d . . . H40 H 0.6796 0.5989 0.7194 0.077 Uiso 1 1 calc R . . C41 C 0.7707(5) 0.5074(4) 0.7061(2) 0.0630(16) Uani 1 1 d . . . H41 H 0.8548 0.5253 0.7058 0.076 Uiso 1 1 calc R . . C42 C 0.7525(4) 0.4368(3) 0.6987(2) 0.0509(14) Uani 1 1 d . . . H42 H 0.8245 0.4058 0.6937 0.061 Uiso 1 1 calc R . . C43 C 0.6291(4) 0.4113(3) 0.69860(18) 0.0379(11) Uani 1 1 d . . . H43 H 0.6173 0.3631 0.6930 0.045 Uiso 1 1 calc R . . C44 C 0.3366(4) 0.3201(2) 0.87975(16) 0.0300(9) Uani 1 1 d . . . C45 C 0.4714(4) 0.3149(2) 0.87488(19) 0.0366(10) Uani 1 1 d . . . H45 H 0.5118 0.3210 0.8397 0.044 Uiso 1 1 calc R . . C46 C 0.5455(5) 0.3013(3) 0.9203(2) 0.0498(13) Uani 1 1 d . . . H46 H 0.6363 0.2988 0.9163 0.060 Uiso 1 1 calc R . . C47 C 0.4875(6) 0.2913(3) 0.9715(2) 0.0634(18) Uani 1 1 d . . . H47 H 0.5385 0.2828 1.0028 0.076 Uiso 1 1 calc R . . C48 C 0.3556(6) 0.2936(3) 0.9776(2) 0.0592(16) Uani 1 1 d . . . H48 H 0.3158 0.2859 1.0130 0.071 Uiso 1 1 calc R . . C49 C 0.2807(5) 0.3071(3) 0.93159(18) 0.0443(12) Uani 1 1 d . . . H49 H 0.1899 0.3075 0.9360 0.053 Uiso 1 1 calc R . . C50 C 0.0845(4) 0.3600(2) 0.83604(17) 0.0338(10) Uani 1 1 d . . . C51 C -0.0147(4) 0.3290(3) 0.81547(19) 0.0404(11) Uani 1 1 d . . . H51 H 0.0037 0.2924 0.7955 0.048 Uiso 1 1 calc R . . C52 C -0.1411(5) 0.3513(3) 0.8239(2) 0.0600(16) Uani 1 1 d . . . H52 H -0.2090 0.3287 0.8107 0.072 Uiso 1 1 calc R . . C53 C -0.1678(5) 0.4056(3) 0.8513(3) 0.0622(17) Uani 1 1 d . . . H53 H -0.2539 0.4225 0.8555 0.075 Uiso 1 1 calc R . . C54 C -0.0710(5) 0.4356(3) 0.8724(2) 0.0574(16) Uani 1 1 d . . . H54 H -0.0906 0.4724 0.8921 0.069 Uiso 1 1 calc R . . C55 C 0.0564(4) 0.4131(3) 0.86569(19) 0.0425(12) Uani 1 1 d . . . H55 H 0.1232 0.4337 0.8811 0.051 Uiso 1 1 calc R . . C56 C 0.3006(4) 0.4820(2) 0.79253(16) 0.0282(9) Uani 1 1 d . . . C57 C 0.2003(4) 0.5333(2) 0.77681(18) 0.0369(10) Uani 1 1 d . . . H57 H 0.1357 0.5230 0.7546 0.044 Uiso 1 1 calc R . . C58 C 0.1941(5) 0.5988(3) 0.79322(19) 0.0422(12) Uani 1 1 d . . . H58 H 0.1263 0.6342 0.7816 0.051 Uiso 1 1 calc R . . C59 C 0.2876(5) 0.6135(2) 0.82701(19) 0.0426(12) Uani 1 1 d . . . C60 C 0.3860(5) 0.5619(3) 0.84297(19) 0.0428(12) Uani 1 1 d . . . H60 H 0.4499 0.5717 0.8657 0.051 Uiso 1 1 calc R . . C61 C 0.3929(4) 0.4958(2) 0.82618(18) 0.0350(10) Uani 1 1 d . . . H61 H 0.4604 0.4602 0.8377 0.042 Uiso 1 1 calc R . . C62 C 0.4069(8) 0.6976(3) 0.8868(3) 0.088(2) Uani 1 1 d . . . H62A H 0.3996 0.6571 0.9201 0.132 Uiso 1 1 calc R . . H62B H 0.4104 0.7454 0.8967 0.132 Uiso 1 1 calc R . . H62C H 0.4852 0.6896 0.8659 0.132 Uiso 1 1 calc R . . C63 C 0.2481(4) 0.0884(2) 0.92302(16) 0.0271(9) Uani 1 1 d . . . C64 C 0.1877(4) 0.0478(3) 0.97127(17) 0.0356(10) Uani 1 1 d . . . H64 H 0.1048 0.0289 0.9704 0.043 Uiso 1 1 calc R . . C65 C 0.2492(5) 0.0356(3) 1.02004(18) 0.0447(12) Uani 1 1 d . . . H65 H 0.2070 0.0094 1.0529 0.054 Uiso 1 1 calc R . . C66 C 0.3692(5) 0.0604(3) 1.0218(2) 0.0506(14) Uani 1 1 d . . . H66 H 0.4106 0.0507 1.0557 0.061 Uiso 1 1 calc R . . C67 C 0.4317(5) 0.0999(3) 0.9746(2) 0.0501(13) Uani 1 1 d . . . H67 H 0.5162 0.1164 0.9761 0.060 Uiso 1 1 calc R . . C68 C 0.3709(4) 0.1152(3) 0.92519(18) 0.0349(10) Uani 1 1 d . . . H68 H 0.4123 0.1438 0.8929 0.042 Uiso 1 1 calc R . . C69 C 0.0119(4) 0.1139(2) 0.86259(16) 0.0291(9) Uani 1 1 d . . . C70 C -0.0587(4) 0.1072(3) 0.81820(19) 0.0397(11) Uani 1 1 d . . . H70 H -0.0173 0.0903 0.7891 0.048 Uiso 1 1 calc R . . C71 C -0.1889(4) 0.1252(3) 0.8168(2) 0.0465(12) Uani 1 1 d . . . H71 H -0.2368 0.1194 0.7871 0.056 Uiso 1 1 calc R . . C72 C -0.2494(4) 0.1514(3) 0.8583(2) 0.0495(13) Uani 1 1 d . . . H72 H -0.3387 0.1633 0.8573 0.059 Uiso 1 1 calc R . . C73 C -0.1806(5) 0.1603(3) 0.9008(2) 0.0483(13) Uani 1 1 d . . . H73 H -0.2220 0.1791 0.9291 0.058 Uiso 1 1 calc R . . C74 C -0.0484(4) 0.1419(3) 0.90290(19) 0.0408(11) Uani 1 1 d . . . H74 H -0.0009 0.1489 0.9324 0.049 Uiso 1 1 calc R . . C75 C 0.4255(4) -0.0452(2) 0.79615(16) 0.0301(9) Uani 1 1 d . . . C76 C 0.5199(4) -0.0148(3) 0.82057(17) 0.0363(10) Uani 1 1 d . . . H76 H 0.5030 0.0314 0.8298 0.044 Uiso 1 1 calc R . . C77 C 0.6386(4) -0.0511(3) 0.83165(19) 0.0432(12) Uani 1 1 d . . . H77 H 0.7021 -0.0293 0.8480 0.052 Uiso 1 1 calc R . . C78 C 0.6642(5) -0.1180(3) 0.8191(2) 0.0521(15) Uani 1 1 d . . . H78 H 0.7442 -0.1434 0.8279 0.063 Uiso 1 1 calc R . . C79 C 0.5735(5) -0.1483(3) 0.7937(3) 0.0611(16) Uani 1 1 d . . . H79 H 0.5920 -0.1945 0.7846 0.073 Uiso 1 1 calc R . . C80 C 0.4544(5) -0.1119(3) 0.7812(2) 0.0464(12) Uani 1 1 d . . . H80 H 0.3936 -0.1325 0.7626 0.056 Uiso 1 1 calc R . . C81 C 0.1674(4) -0.0455(2) 0.75502(18) 0.0319(9) Uani 1 1 d . . . C82 C 0.0907(4) -0.0085(3) 0.71215(18) 0.0415(11) Uani 1 1 d . . . H82 H 0.1046 0.0423 0.6943 0.050 Uiso 1 1 calc R . . C83 C -0.0060(5) -0.0464(4) 0.6959(2) 0.0582(15) Uani 1 1 d . . . H83 H -0.0583 -0.0214 0.6667 0.070 Uiso 1 1 calc R . . C84 C -0.0272(5) -0.1196(3) 0.7213(2) 0.0539(14) Uani 1 1 d . . . H84 H -0.0947 -0.1447 0.7101 0.065 Uiso 1 1 calc R . . C85 C 0.0480(5) -0.1561(3) 0.7624(2) 0.0516(13) Uani 1 1 d . . . H85 H 0.0341 -0.2072 0.7792 0.062 Uiso 1 1 calc R . . C86 C 0.1451(4) -0.1198(3) 0.7802(2) 0.0421(11) Uani 1 1 d . . . H86 H 0.1962 -0.1457 0.8095 0.050 Uiso 1 1 calc R . . C87 C 0.1777(4) -0.0493(2) 0.88067(16) 0.0290(9) Uani 1 1 d . . . C88 C 0.0535(5) -0.0750(3) 0.8847(2) 0.0470(12) Uani 1 1 d . . . H88 H -0.0110 -0.0471 0.8623 0.056 Uiso 1 1 calc R . . C89 C 0.0242(5) -0.1422(3) 0.9219(2) 0.0616(16) Uani 1 1 d . . . H89 H -0.0607 -0.1598 0.9251 0.074 Uiso 1 1 calc R . . C90 C 0.1188(6) -0.1832(3) 0.9543(2) 0.0533(14) Uani 1 1 d . . . C91 C 0.2394(5) -0.1560(3) 0.95081(19) 0.0453(12) Uani 1 1 d . . . H91 H 0.3039 -0.1835 0.9735 0.054 Uiso 1 1 calc R . . C92 C 0.2687(4) -0.0894(2) 0.91487(17) 0.0362(11) Uani 1 1 d . . . H92 H 0.3525 -0.0707 0.9136 0.043 Uiso 1 1 calc R . . C93 C -0.0029(7) -0.3147(4) 0.9656(3) 0.0845(6) Uani 1 1 d . . . H93A H -0.0782 -0.2829 0.9529 0.127 Uiso 1 1 calc R . . H93B H -0.0308 -0.3622 0.9893 0.127 Uiso 1 1 calc R . . H93C H 0.0470 -0.3240 0.9341 0.127 Uiso 1 1 calc R . . C94 C 0.2997(8) 0.4667(5) 0.0234(4) 0.120(3) Uani 1 1 d . . . H94A H 0.3633 0.4368 0.0070 0.144 Uiso 1 1 calc R . . H94B H 0.2617 0.4334 0.0567 0.144 Uiso 1 1 calc R . . N1 N 0.4578(3) 0.20241(19) 0.57225(14) 0.0315(8) Uani 1 1 d . . . N2 N 0.3071(3) 0.41201(19) 0.77500(13) 0.0278(8) Uani 1 1 d . . . N3 N 0.2125(3) 0.01916(18) 0.83989(13) 0.0260(7) Uani 1 1 d . . . P1 P 0.40081(10) 0.12293(6) 0.61534(4) 0.0282(2) Uani 1 1 d . . . P2 P 0.47116(9) 0.28339(6) 0.59249(4) 0.0248(2) Uani 1 1 d . . . P3 P 0.36803(10) 0.41299(6) 0.71088(4) 0.0258(2) Uani 1 1 d . . . P4 P 0.24722(10) 0.33325(6) 0.81824(4) 0.0251(2) Uani 1 1 d . . . P5 P 0.18545(9) 0.10333(6) 0.85534(4) 0.0243(2) Uani 1 1 d . . . P6 P 0.27983(10) 0.01104(6) 0.77869(4) 0.0264(2) Uani 1 1 d . . . S1 S 0.6710(3) 0.20007(19) 0.34755(9) 0.1432(11) Uani 1 1 d . . . S2 S 0.27172(18) 0.69858(8) 0.84637(6) 0.0644(4) Uani 1 1 d . . . S3 S 0.0910(2) -0.27048(10) 1.00194(7) 0.0845(6) Uani 1 1 d . . . Ag1 Ag 0.33523(3) 0.123997(18) 0.709170(12) 0.03171(10) Uani 1 1 d . . . Ag2 Ag 0.38090(3) 0.296362(17) 0.681268(12) 0.02824(10) Uani 1 1 d . . . Ag3 Ag 0.26283(3) 0.215495(17) 0.792192(12) 0.03010(10) Uani 1 1 d . . . Cl1 Cl 0.50481(9) 0.19254(6) 0.75756(4) 0.0297(2) Uani 1 1 d . . . Cl2 Cl 0.14948(9) 0.23206(6) 0.69573(4) 0.0315(2) Uani 1 1 d . . . Cl3 Cl 0.1813(3) 0.49867(18) -0.02199(13) 0.1482(11) Uani 1 1 d . . . Cl4 Cl 0.3777(2) 0.53660(13) 0.04174(11) 0.1106(7) Uani 1 1 d . . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 C1 0.036(2) 0.044(3) 0.023(2) -0.0121(19) 0.0033(18) -0.003(2) C2 0.049(3) 0.050(3) 0.043(3) -0.020(2) 0.002(2) -0.007(2) C3 0.073(4) 0.075(4) 0.053(3) -0.037(3) 0.008(3) -0.026(3) C4 0.044(3) 0.115(6) 0.061(4) -0.042(4) -0.016(3) 0.000(4) C5 0.054(3) 0.089(5) 0.071(4) -0.035(4) -0.027(3) 0.009(3) C6 0.043(3) 0.055(3) 0.056(3) -0.022(3) -0.014(2) 0.005(3) C7 0.034(2) 0.032(2) 0.030(2) -0.0049(19) 0.0013(18) -0.0025(19) C8 0.052(3) 0.036(3) 0.042(3) -0.020(2) -0.003(2) 0.000(2) C9 0.048(3) 0.044(3) 0.056(3) -0.024(3) -0.002(2) 0.010(2) C10 0.043(3) 0.054(3) 0.069(4) -0.014(3) -0.004(3) 0.015(3) C11 0.049(3) 0.074(4) 0.046(3) -0.004(3) -0.007(2) 0.019(3) C12 0.038(2) 0.059(3) 0.032(2) -0.007(2) -0.001(2) 0.004(2) C13 0.026(2) 0.034(2) 0.025(2) -0.0112(18) -0.0023(16) 0.0028(18) C14 0.032(2) 0.040(3) 0.039(3) 0.001(2) -0.0061(19) 0.000(2) C15 0.036(2) 0.050(3) 0.051(3) -0.001(2) 0.003(2) -0.006(2) C16 0.023(2) 0.065(4) 0.054(3) -0.010(3) -0.008(2) 0.006(2) C17 0.036(3) 0.056(3) 0.054(3) 0.001(3) -0.014(2) 0.007(2) C18 0.034(2) 0.043(3) 0.037(3) 0.004(2) -0.001(2) 0.000(2) C19 0.0244(19) 0.033(2) 0.023(2) -0.0060(17) -0.0006(16) 0.0025(17) C20 0.035(2) 0.042(3) 0.028(2) -0.002(2) 0.0051(18) 0.002(2) C21 0.034(2) 0.064(4) 0.045(3) -0.004(3) -0.004(2) 0.015(2) C22 0.047(3) 0.055(3) 0.033(3) 0.004(2) -0.011(2) 0.010(2) C23 0.047(3) 0.059(3) 0.020(2) 0.004(2) -0.0022(19) 0.004(2) C24 0.031(2) 0.047(3) 0.030(2) 0.001(2) 0.0018(18) 0.006(2) C25 0.057(3) 0.030(2) 0.026(2) -0.0108(19) 0.012(2) -0.008(2) C26 0.068(3) 0.045(3) 0.049(3) -0.018(3) 0.020(3) -0.009(3) C27 0.087(5) 0.076(5) 0.065(4) -0.041(4) 0.040(4) -0.014(4) C28 0.123(6) 0.081(5) 0.042(4) -0.026(3) 0.046(4) -0.039(4) C29 0.141(7) 0.072(4) 0.026(3) -0.019(3) 0.007(3) -0.038(4) C30 0.082(4) 0.048(3) 0.028(3) -0.012(2) 0.003(2) -0.012(3) C31 0.140(8) 0.052(5) 0.159(9) -0.031(5) 0.068(7) -0.017(5) C32 0.033(2) 0.028(2) 0.024(2) -0.0064(17) 0.0040(17) 0.0048(18) C33 0.038(2) 0.041(3) 0.039(3) -0.008(2) 0.001(2) -0.001(2) C34 0.043(3) 0.051(3) 0.040(3) -0.007(2) -0.002(2) 0.006(2) C35 0.046(3) 0.058(4) 0.046(3) -0.003(3) -0.002(2) 0.020(3) C36 0.052(3) 0.044(3) 0.062(4) 0.016(3) 0.008(3) 0.011(3) C37 0.037(2) 0.046(3) 0.045(3) 0.005(2) 0.006(2) -0.001(2) C38 0.034(2) 0.037(3) 0.025(2) -0.0090(19) -0.0026(17) -0.0031(19) C39 0.047(3) 0.046(3) 0.045(3) -0.020(2) 0.010(2) -0.014(2) C40 0.056(3) 0.072(4) 0.077(4) -0.040(3) 0.015(3) -0.033(3) C41 0.044(3) 0.092(5) 0.061(4) -0.030(3) 0.007(3) -0.028(3) C42 0.032(2) 0.073(4) 0.046(3) -0.013(3) 0.003(2) -0.007(3) C43 0.034(2) 0.039(3) 0.038(3) -0.005(2) 0.0006(19) -0.001(2) C44 0.036(2) 0.028(2) 0.027(2) -0.0099(18) -0.0026(18) 0.0035(18) C45 0.035(2) 0.031(2) 0.043(3) -0.008(2) -0.004(2) 0.0004(19) C46 0.044(3) 0.042(3) 0.069(4) -0.022(3) -0.025(3) 0.010(2) C47 0.084(4) 0.058(4) 0.056(4) -0.028(3) -0.041(3) 0.030(3) C48 0.080(4) 0.066(4) 0.033(3) -0.019(3) -0.009(3) 0.030(3) C49 0.045(3) 0.058(3) 0.030(2) -0.013(2) -0.004(2) 0.016(2) C50 0.031(2) 0.034(2) 0.032(2) -0.0016(19) 0.0094(18) 0.0003(19) C51 0.033(2) 0.047(3) 0.037(3) -0.002(2) -0.003(2) 0.000(2) C52 0.038(3) 0.067(4) 0.061(4) 0.010(3) -0.004(3) 0.000(3) C53 0.038(3) 0.062(4) 0.074(4) 0.000(3) 0.010(3) 0.021(3) C54 0.059(3) 0.047(3) 0.060(4) -0.009(3) 0.028(3) 0.012(3) C55 0.042(3) 0.045(3) 0.036(3) -0.006(2) 0.013(2) 0.006(2) C56 0.038(2) 0.023(2) 0.024(2) -0.0080(17) 0.0057(17) -0.0027(18) C57 0.042(2) 0.034(3) 0.035(2) -0.010(2) 0.002(2) 0.002(2) C58 0.058(3) 0.027(2) 0.041(3) -0.009(2) -0.001(2) 0.015(2) C59 0.073(3) 0.023(2) 0.032(2) -0.0078(19) 0.006(2) 0.002(2) C60 0.066(3) 0.030(3) 0.033(2) -0.007(2) -0.009(2) -0.003(2) C61 0.045(3) 0.025(2) 0.036(2) -0.0082(19) 0.000(2) -0.001(2) C62 0.162(7) 0.043(4) 0.071(4) -0.036(3) -0.020(5) 0.002(4) C63 0.033(2) 0.024(2) 0.025(2) -0.0070(17) -0.0020(17) 0.0037(17) C64 0.037(2) 0.040(3) 0.029(2) -0.008(2) -0.0003(19) 0.002(2) C65 0.050(3) 0.058(3) 0.021(2) -0.001(2) 0.000(2) 0.004(3) C66 0.059(3) 0.061(4) 0.030(3) -0.007(2) -0.017(2) 0.008(3) C67 0.044(3) 0.058(3) 0.053(3) -0.018(3) -0.022(2) -0.002(3) C68 0.035(2) 0.036(3) 0.034(2) -0.008(2) -0.0092(19) 0.002(2) C69 0.029(2) 0.026(2) 0.028(2) -0.0005(17) -0.0065(17) 0.0045(17) C70 0.030(2) 0.052(3) 0.037(3) -0.013(2) -0.0063(19) 0.005(2) C71 0.037(2) 0.054(3) 0.047(3) -0.009(2) -0.013(2) 0.006(2) C72 0.030(2) 0.057(3) 0.055(3) -0.002(3) 0.000(2) 0.006(2) C73 0.040(3) 0.062(4) 0.040(3) -0.010(2) 0.006(2) 0.010(2) C74 0.036(2) 0.052(3) 0.032(2) -0.008(2) 0.0030(19) 0.004(2) C75 0.037(2) 0.028(2) 0.022(2) -0.0017(17) 0.0048(17) 0.0015(18) C76 0.038(2) 0.039(3) 0.031(2) -0.007(2) -0.0051(19) 0.001(2) C77 0.037(2) 0.055(3) 0.036(3) -0.008(2) -0.003(2) 0.002(2) C78 0.036(3) 0.060(4) 0.050(3) 0.003(3) 0.001(2) 0.020(3) C79 0.052(3) 0.043(3) 0.088(4) -0.020(3) 0.000(3) 0.014(3) C80 0.043(3) 0.036(3) 0.063(3) -0.018(2) -0.002(2) 0.009(2) C81 0.035(2) 0.030(2) 0.034(2) -0.0129(19) -0.0024(18) -0.0004(19) C82 0.045(3) 0.045(3) 0.033(2) -0.006(2) -0.008(2) -0.002(2) C83 0.049(3) 0.073(4) 0.057(3) -0.020(3) -0.018(3) -0.006(3) C84 0.043(3) 0.055(4) 0.074(4) -0.029(3) -0.015(3) -0.012(3) C85 0.050(3) 0.034(3) 0.075(4) -0.020(3) -0.010(3) -0.005(2) C86 0.044(3) 0.034(3) 0.048(3) -0.008(2) -0.009(2) 0.000(2) C87 0.037(2) 0.023(2) 0.025(2) -0.0030(17) 0.0020(17) -0.0040(18) C88 0.047(3) 0.043(3) 0.046(3) 0.000(2) -0.002(2) -0.008(2) C89 0.058(3) 0.057(4) 0.069(4) -0.013(3) 0.019(3) -0.031(3) C90 0.091(4) 0.027(3) 0.038(3) -0.001(2) 0.006(3) -0.003(3) C91 0.062(3) 0.033(3) 0.034(3) 0.002(2) 0.008(2) 0.009(2) C92 0.044(3) 0.032(2) 0.027(2) 0.0012(19) 0.0088(19) 0.003(2) C93 0.1320(16) 0.0467(9) 0.0645(10) 0.0063(8) 0.0156(10) -0.0279(10) C94 0.105(6) 0.087(6) 0.180(10) -0.060(6) 0.006(7) -0.006(5) N1 0.0381(19) 0.030(2) 0.0263(18) -0.0076(15) 0.0027(15) -0.0020(16) N2 0.0327(18) 0.0270(19) 0.0226(17) -0.0041(14) 0.0027(14) -0.0027(15) N3 0.0295(17) 0.0230(18) 0.0271(18) -0.0095(14) 0.0021(14) -0.0012(14) P1 0.0355(6) 0.0281(6) 0.0216(5) -0.0072(4) -0.0003(4) -0.0019(5) P2 0.0268(5) 0.0274(6) 0.0198(5) -0.0054(4) -0.0002(4) 0.0010(4) P3 0.0273(5) 0.0261(6) 0.0240(5) -0.0069(4) 0.0010(4) 0.0003(4) P4 0.0277(5) 0.0240(5) 0.0234(5) -0.0061(4) 0.0012(4) 0.0005(4) P5 0.0259(5) 0.0238(5) 0.0224(5) -0.0044(4) 0.0003(4) 0.0003(4) P6 0.0317(5) 0.0245(6) 0.0227(5) -0.0053(4) -0.0024(4) 0.0008(4) S1 0.205(3) 0.178(3) 0.0546(12) -0.0521(16) 0.0493(16) -0.007(2) S2 0.1114(13) 0.0302(7) 0.0577(9) -0.0236(6) -0.0106(9) 0.0131(8) S3 0.1320(16) 0.0467(9) 0.0645(10) 0.0063(8) 0.0156(10) -0.0279(10) Ag1 0.0463(2) 0.02676(18) 0.02154(17) -0.00528(13) 0.00111(13) -0.00192(14) Ag2 0.03564(18) 0.02636(18) 0.02243(16) -0.00616(13) 0.00276(13) -0.00058(13) Ag3 0.04082(19) 0.02449(18) 0.02439(17) -0.00562(13) 0.00501(13) -0.00313(14) Cl1 0.0266(5) 0.0336(6) 0.0276(5) -0.0049(4) -0.0045(4) 0.0022(4) Cl2 0.0272(5) 0.0369(6) 0.0293(5) -0.0055(4) -0.0054(4) 0.0003(4) Cl3 0.185(3) 0.145(3) 0.134(2) -0.066(2) -0.028(2) -0.012(2) Cl4 0.1043(15) 0.1004(16) 0.138(2) -0.0533(15) 0.0201(14) -0.0128(12) _geom_special_details ; All s.u.'s (except the s.u. in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell s.u.'s are taken into account individually in the estimation of s.u.'s in distances, angles and torsion angles; correlations between s.u.'s in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell s.u.'s is used for estimating s.u.'s 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 C1 C2 1.386(7) . ? C1 C6 1.399(6) . ? C1 P1 1.822(5) . ? C2 C3 1.392(7) . ? C2 H2 0.9500 . ? C3 C4 1.368(8) . ? C3 H3 0.9500 . ? C4 C5 1.405(9) . ? C4 H4 0.9500 . ? C5 C6 1.368(7) . ? C5 H5 0.9500 . ? C6 H6 0.9500 . ? C7 C8 1.372(6) . ? C7 C12 1.397(6) . ? C7 P1 1.820(4) . ? C8 C9 1.410(6) . ? C8 H8 0.9500 . ? C9 C10 1.363(7) . ? C9 H9 0.9500 . ? C10 C11 1.371(8) . ? C10 H10 0.9500 . ? C11 C12 1.390(7) . ? C11 H11 0.9500 . ? C12 H12 0.9500 . ? C13 C14 1.364(6) . ? C13 C18 1.411(6) . ? C13 P2 1.826(4) . ? C14 C15 1.399(6) . ? C14 H14 0.9500 . ? C15 C16 1.366(7) . ? C15 H15 0.9500 . ? C16 C17 1.373(7) . ? C16 H16 0.9500 . ? C17 C18 1.383(6) . ? C17 H17 0.9500 . ? C18 H18 0.9500 . ? C19 C20 1.389(5) . ? C19 C24 1.393(6) . ? C19 P2 1.810(4) . ? C20 C21 1.382(6) . ? C20 H20 0.9500 . ? C21 C22 1.370(7) . ? C21 H21 0.9500 . ? C22 C23 1.387(7) . ? C22 H22 0.9500 . ? C23 C24 1.406(6) . ? C23 H23 0.9500 . ? C24 H24 0.9500 . ? C25 C30 1.358(7) . ? C25 C26 1.406(7) . ? C25 N1 1.452(5) . ? C26 C27 1.382(8) . ? C26 H26 0.9500 . ? C27 C28 1.347(10) . ? C27 H27 0.9500 . ? C28 C29 1.375(10) . ? C28 S1 1.802(6) . ? C29 C30 1.421(8) . ? C29 H29 0.9500 . ? C30 H30 0.9500 . ? C31 S1 1.576(9) . ? C31 H31A 0.9800 . ? C31 H31B 0.9800 . ? C31 H31C 0.9800 . ? C32 C37 1.388(6) . ? C32 C33 1.391(6) . ? C32 P3 1.827(4) . ? C33 C34 1.367(6) . ? C33 H33 0.9500 . ? C34 C35 1.371(7) . ? C34 H34 0.9500 . ? C35 C36 1.371(8) . ? C35 H35 0.9500 . ? C36 C37 1.389(7) . ? C36 H36 0.9500 . ? C37 H37 0.9500 . ? C38 C43 1.384(6) . ? C38 C39 1.408(7) . ? C38 P3 1.815(4) . ? C39 C40 1.377(7) . ? C39 H39 0.9500 . ? C40 C41 1.360(8) . ? C40 H40 0.9500 . ? C41 C42 1.388(8) . ? C41 H41 0.9500 . ? C42 C43 1.390(6) . ? C42 H42 0.9500 . ? C43 H43 0.9500 . ? C44 C49 1.379(6) . ? C44 C45 1.409(6) . ? C44 P4 1.808(4) . ? C45 C46 1.377(6) . ? C45 H45 0.9500 . ? C46 C47 1.377(8) . ? C46 H46 0.9500 . ? C47 C48 1.380(8) . ? C47 H47 0.9500 . ? C48 C49 1.394(7) . ? C48 H48 0.9500 . ? C49 H49 0.9500 . ? C50 C51 1.383(7) . ? C50 C55 1.392(7) . ? C50 P4 1.820(4) . ? C51 C52 1.391(7) . ? C51 H51 0.9500 . ? C52 C53 1.369(9) . ? C52 H52 0.9500 . ? C53 C54 1.361(9) . ? C53 H53 0.9500 . ? C54 C55 1.395(6) . ? C54 H54 0.9500 . ? C55 H55 0.9500 . ? C56 C61 1.384(6) . ? C56 C57 1.388(6) . ? C56 N2 1.468(5) . ? C57 C58 1.374(6) . ? C57 H57 0.9500 . ? C58 C59 1.402(7) . ? C58 H58 0.9500 . ? C59 C60 1.378(7) . ? C59 S2 1.761(5) . ? C60 C61 1.391(6) . ? C60 H60 0.9500 . ? C61 H61 0.9500 . ? C62 S2 1.775(7) . ? C62 H62A 0.9800 . ? C62 H62B 0.9800 . ? C62 H62C 0.9800 . ? C63 C64 1.401(6) . ? C63 C68 1.401(6) . ? C63 P5 1.811(4) . ? C64 C65 1.379(6) . ? C64 H64 0.9500 . ? C65 C66 1.358(7) . ? C65 H65 0.9500 . ? C66 C67 1.386(7) . ? C66 H66 0.9500 . ? C67 C68 1.386(6) . ? C67 H67 0.9500 . ? C68 H68 0.9500 . ? C69 C74 1.372(6) . ? C69 C70 1.402(6) . ? C69 P5 1.821(4) . ? C70 C71 1.387(6) . ? C70 H70 0.9500 . ? C71 C72 1.379(7) . ? C71 H71 0.9500 . ? C72 C73 1.365(7) . ? C72 H72 0.9500 . ? C73 C74 1.408(6) . ? C73 H73 0.9500 . ? C74 H74 0.9500 . ? C75 C76 1.392(6) . ? C75 C80 1.398(6) . ? C75 P6 1.816(4) . ? C76 C77 1.393(6) . ? C76 H76 0.9500 . ? C77 C78 1.365(8) . ? C77 H77 0.9500 . ? C78 C79 1.378(8) . ? C78 H78 0.9500 . ? C79 C80 1.402(7) . ? C79 H79 0.9500 . ? C80 H80 0.9500 . ? C81 C86 1.389(6) . ? C81 C82 1.396(6) . ? C81 P6 1.816(4) . ? C82 C83 1.384(7) . ? C82 H82 0.9500 . ? C83 C84 1.369(8) . ? C83 H83 0.9500 . ? C84 C85 1.354(7) . ? C84 H84 0.9500 . ? C85 C86 1.388(7) . ? C85 H85 0.9500 . ? C86 H86 0.9500 . ? C87 C92 1.377(6) . ? C87 C88 1.390(6) . ? C87 N3 1.468(5) . ? C88 C89 1.396(7) . ? C88 H88 0.9500 . ? C89 C90 1.388(8) . ? C89 H89 0.9500 . ? C90 C91 1.366(8) . ? C90 S3 1.784(5) . ? C91 C92 1.374(6) . ? C91 H91 0.9500 . ? C92 H92 0.9500 . ? C93 S3 1.729(7) . ? C93 H93A 0.9800 . ? C93 H93B 0.9800 . ? C93 H93C 0.9800 . ? C94 Cl3 1.709(9) . ? C94 Cl4 1.722(9) . ? C94 H94A 0.9900 . ? C94 H94B 0.9900 . ? N1 P1 1.709(4) . ? N1 P2 1.712(4) . ? N2 P3 1.710(3) . ? N2 P4 1.712(3) . ? N3 P5 1.708(3) . ? N3 P6 1.708(3) . ? P1 Ag1 2.4427(11) . ? P2 Ag2 2.4574(10) . ? P3 Ag2 2.4516(11) . ? P4 Ag3 2.4263(11) . ? P5 Ag3 2.4257(11) . ? P6 Ag1 2.4443(11) . ? Ag1 Cl2 2.7010(10) . ? Ag1 Cl1 2.7165(11) . ? Ag1 Ag3 3.0600(4) . ? Ag1 Ag2 3.1434(5) . ? Ag2 Cl1 2.6959(9) . ? Ag2 Cl2 2.7061(11) . ? Ag2 Ag3 3.0613(4) . ? Ag3 Cl1 2.6900(10) . ? Ag3 Cl2 2.6997(10) . ? 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 C2 C1 C6 118.7(4) . . ? C2 C1 P1 122.4(3) . . ? C6 C1 P1 118.1(4) . . ? C1 C2 C3 120.1(5) . . ? C1 C2 H2 120.0 . . ? C3 C2 H2 120.0 . . ? C4 C3 C2 121.2(6) . . ? C4 C3 H3 119.4 . . ? C2 C3 H3 119.4 . . ? C3 C4 C5 118.9(5) . . ? C3 C4 H4 120.6 . . ? C5 C4 H4 120.6 . . ? C6 C5 C4 120.3(6) . . ? C6 C5 H5 119.8 . . ? C4 C5 H5 119.8 . . ? C5 C6 C1 120.9(6) . . ? C5 C6 H6 119.6 . . ? C1 C6 H6 119.6 . . ? C8 C7 C12 118.9(4) . . ? C8 C7 P1 125.1(3) . . ? C12 C7 P1 116.0(3) . . ? C7 C8 C9 120.8(4) . . ? C7 C8 H8 119.6 . . ? C9 C8 H8 119.6 . . ? C10 C9 C8 119.1(5) . . ? C10 C9 H9 120.4 . . ? C8 C9 H9 120.4 . . ? C9 C10 C11 121.0(5) . . ? C9 C10 H10 119.5 . . ? C11 C10 H10 119.5 . . ? C10 C11 C12 120.1(5) . . ? C10 C11 H11 119.9 . . ? C12 C11 H11 119.9 . . ? C11 C12 C7 120.0(5) . . ? C11 C12 H12 120.0 . . ? C7 C12 H12 120.0 . . ? C14 C13 C18 118.4(4) . . ? C14 C13 P2 126.7(3) . . ? C18 C13 P2 114.7(3) . . ? C13 C14 C15 120.4(4) . . ? C13 C14 H14 119.8 . . ? C15 C14 H14 119.8 . . ? C16 C15 C14 120.7(5) . . ? C16 C15 H15 119.6 . . ? C14 C15 H15 119.6 . . ? C15 C16 C17 119.8(4) . . ? C15 C16 H16 120.1 . . ? C17 C16 H16 120.1 . . ? C16 C17 C18 120.0(4) . . ? C16 C17 H17 120.0 . . ? C18 C17 H17 120.0 . . ? C17 C18 C13 120.6(4) . . ? C17 C18 H18 119.7 . . ? C13 C18 H18 119.7 . . ? C20 C19 C24 118.2(4) . . ? C20 C19 P2 116.0(3) . . ? C24 C19 P2 125.4(3) . . ? C21 C20 C19 121.4(4) . . ? C21 C20 H20 119.3 . . ? C19 C20 H20 119.3 . . ? C22 C21 C20 120.0(4) . . ? C22 C21 H21 120.0 . . ? C20 C21 H21 120.0 . . ? C21 C22 C23 120.6(4) . . ? C21 C22 H22 119.7 . . ? C23 C22 H22 119.7 . . ? C22 C23 C24 119.1(4) . . ? C22 C23 H23 120.4 . . ? C24 C23 H23 120.4 . . ? C19 C24 C23 120.7(4) . . ? C19 C24 H24 119.7 . . ? C23 C24 H24 119.7 . . ? C30 C25 C26 119.5(5) . . ? C30 C25 N1 120.9(4) . . ? C26 C25 N1 119.6(4) . . ? C27 C26 C25 119.8(6) . . ? C27 C26 H26 120.1 . . ? C25 C26 H26 120.1 . . ? C28 C27 C26 120.6(6) . . ? C28 C27 H27 119.7 . . ? C26 C27 H27 119.7 . . ? C27 C28 C29 121.1(5) . . ? C27 C28 S1 114.9(6) . . ? C29 C28 S1 123.9(6) . . ? C28 C29 C30 119.0(6) . . ? C28 C29 H29 120.5 . . ? C30 C29 H29 120.5 . . ? C25 C30 C29 120.0(6) . . ? C25 C30 H30 120.0 . . ? C29 C30 H30 120.0 . . ? S1 C31 H31A 109.5 . . ? S1 C31 H31B 109.5 . . ? H31A C31 H31B 109.5 . . ? S1 C31 H31C 109.5 . . ? H31A C31 H31C 109.5 . . ? H31B C31 H31C 109.5 . . ? C37 C32 C33 117.9(4) . . ? C37 C32 P3 126.1(3) . . ? C33 C32 P3 116.0(3) . . ? C34 C33 C32 121.2(5) . . ? C34 C33 H33 119.4 . . ? C32 C33 H33 119.4 . . ? C33 C34 C35 120.5(5) . . ? C33 C34 H34 119.7 . . ? C35 C34 H34 119.7 . . ? C34 C35 C36 119.7(5) . . ? C34 C35 H35 120.2 . . ? C36 C35 H35 120.2 . . ? C35 C36 C37 120.2(5) . . ? C35 C36 H36 119.9 . . ? C37 C36 H36 119.9 . . ? C32 C37 C36 120.5(5) . . ? C32 C37 H37 119.7 . . ? C36 C37 H37 119.7 . . ? C43 C38 C39 118.4(4) . . ? C43 C38 P3 116.5(4) . . ? C39 C38 P3 125.0(3) . . ? C40 C39 C38 119.9(5) . . ? C40 C39 H39 120.1 . . ? C38 C39 H39 120.1 . . ? C41 C40 C39 121.7(6) . . ? C41 C40 H40 119.2 . . ? C39 C40 H40 119.2 . . ? C40 C41 C42 119.4(5) . . ? C40 C41 H41 120.3 . . ? C42 C41 H41 120.3 . . ? C41 C42 C43 120.0(5) . . ? C41 C42 H42 120.0 . . ? C43 C42 H42 120.0 . . ? C38 C43 C42 120.7(5) . . ? C38 C43 H43 119.6 . . ? C42 C43 H43 119.6 . . ? C49 C44 C45 118.0(4) . . ? C49 C44 P4 123.8(3) . . ? C45 C44 P4 117.9(3) . . ? C46 C45 C44 121.1(5) . . ? C46 C45 H45 119.4 . . ? C44 C45 H45 119.4 . . ? C47 C46 C45 119.8(5) . . ? C47 C46 H46 120.1 . . ? C45 C46 H46 120.1 . . ? C46 C47 C48 120.3(5) . . ? C46 C47 H47 119.9 . . ? C48 C47 H47 119.9 . . ? C47 C48 C49 119.9(5) . . ? C47 C48 H48 120.1 . . ? C49 C48 H48 120.1 . . ? C44 C49 C48 120.9(5) . . ? C44 C49 H49 119.6 . . ? C48 C49 H49 119.6 . . ? C51 C50 C55 119.4(4) . . ? C51 C50 P4 117.2(4) . . ? C55 C50 P4 123.2(4) . . ? C50 C51 C52 120.3(5) . . ? C50 C51 H51 119.9 . . ? C52 C51 H51 119.9 . . ? C53 C52 C51 120.1(6) . . ? C53 C52 H52 120.0 . . ? C51 C52 H52 120.0 . . ? C54 C53 C52 120.0(5) . . ? C54 C53 H53 120.0 . . ? C52 C53 H53 120.0 . . ? C53 C54 C55 121.1(5) . . ? C53 C54 H54 119.5 . . ? C55 C54 H54 119.5 . . ? C50 C55 C54 119.1(5) . . ? C50 C55 H55 120.5 . . ? C54 C55 H55 120.5 . . ? C61 C56 C57 120.0(4) . . ? C61 C56 N2 119.7(4) . . ? C57 C56 N2 120.3(4) . . ? C58 C57 C56 120.3(4) . . ? C58 C57 H57 119.8 . . ? C56 C57 H57 119.8 . . ? C57 C58 C59 120.1(4) . . ? C57 C58 H58 119.9 . . ? C59 C58 H58 119.9 . . ? C60 C59 C58 119.2(4) . . ? C60 C59 S2 123.7(4) . . ? C58 C59 S2 117.1(3) . . ? C59 C60 C61 120.8(5) . . ? C59 C60 H60 119.6 . . ? C61 C60 H60 119.6 . . ? C56 C61 C60 119.6(4) . . ? C56 C61 H61 120.2 . . ? C60 C61 H61 120.2 . . ? S2 C62 H62A 109.5 . . ? S2 C62 H62B 109.5 . . ? H62A C62 H62B 109.5 . . ? S2 C62 H62C 109.5 . . ? H62A C62 H62C 109.5 . . ? H62B C62 H62C 109.5 . . ? C64 C63 C68 119.2(4) . . ? C64 C63 P5 124.9(3) . . ? C68 C63 P5 115.7(3) . . ? C65 C64 C63 119.6(4) . . ? C65 C64 H64 120.2 . . ? C63 C64 H64 120.2 . . ? C66 C65 C64 121.0(5) . . ? C66 C65 H65 119.5 . . ? C64 C65 H65 119.5 . . ? C65 C66 C67 120.5(4) . . ? C65 C66 H66 119.8 . . ? C67 C66 H66 119.8 . . ? C66 C67 C68 119.9(5) . . ? C66 C67 H67 120.0 . . ? C68 C67 H67 120.0 . . ? C67 C68 C63 119.7(4) . . ? C67 C68 H68 120.2 . . ? C63 C68 H68 120.2 . . ? C74 C69 C70 119.0(4) . . ? C74 C69 P5 123.4(3) . . ? C70 C69 P5 116.3(3) . . ? C71 C70 C69 120.0(4) . . ? C71 C70 H70 120.0 . . ? C69 C70 H70 120.0 . . ? C72 C71 C70 120.5(5) . . ? C72 C71 H71 119.8 . . ? C70 C71 H71 119.8 . . ? C73 C72 C71 119.9(4) . . ? C73 C72 H72 120.1 . . ? C71 C72 H72 120.1 . . ? C72 C73 C74 120.3(5) . . ? C72 C73 H73 119.9 . . ? C74 C73 H73 119.9 . . ? C69 C74 C73 120.3(4) . . ? C69 C74 H74 119.9 . . ? C73 C74 H74 119.9 . . ? C76 C75 C80 118.3(4) . . ? C76 C75 P6 116.8(3) . . ? C80 C75 P6 124.4(4) . . ? C75 C76 C77 121.1(5) . . ? C75 C76 H76 119.5 . . ? C77 C76 H76 119.5 . . ? C78 C77 C76 120.4(5) . . ? C78 C77 H77 119.8 . . ? C76 C77 H77 119.8 . . ? C77 C78 C79 119.7(4) . . ? C77 C78 H78 120.2 . . ? C79 C78 H78 120.2 . . ? C78 C79 C80 120.9(5) . . ? C78 C79 H79 119.6 . . ? C80 C79 H79 119.6 . . ? C75 C80 C79 119.6(5) . . ? C75 C80 H80 120.2 . . ? C79 C80 H80 120.2 . . ? C86 C81 C82 119.0(4) . . ? C86 C81 P6 124.2(3) . . ? C82 C81 P6 116.5(4) . . ? C83 C82 C81 119.5(5) . . ? C83 C82 H82 120.3 . . ? C81 C82 H82 120.3 . . ? C84 C83 C82 120.9(5) . . ? C84 C83 H83 119.6 . . ? C82 C83 H83 119.6 . . ? C85 C84 C83 120.1(5) . . ? C85 C84 H84 120.0 . . ? C83 C84 H84 120.0 . . ? C84 C85 C86 120.8(5) . . ? C84 C85 H85 119.6 . . ? C86 C85 H85 119.6 . . ? C85 C86 C81 119.9(4) . . ? C85 C86 H86 120.1 . . ? C81 C86 H86 120.1 . . ? C92 C87 C88 119.3(4) . . ? C92 C87 N3 120.2(4) . . ? C88 C87 N3 120.5(4) . . ? C87 C88 C89 119.5(5) . . ? C87 C88 H88 120.2 . . ? C89 C88 H88 120.2 . . ? C90 C89 C88 120.1(5) . . ? C90 C89 H89 119.9 . . ? C88 C89 H89 119.9 . . ? C91 C90 C89 119.5(5) . . ? C91 C90 S3 117.3(4) . . ? C89 C90 S3 123.2(5) . . ? C90 C91 C92 120.8(5) . . ? C90 C91 H91 119.6 . . ? C92 C91 H91 119.6 . . ? C91 C92 C87 120.7(5) . . ? C91 C92 H92 119.6 . . ? C87 C92 H92 119.6 . . ? S3 C93 H93A 109.5 . . ? S3 C93 H93B 109.5 . . ? H93A C93 H93B 109.5 . . ? S3 C93 H93C 109.5 . . ? H93A C93 H93C 109.5 . . ? H93B C93 H93C 109.5 . . ? Cl3 C94 Cl4 113.7(5) . . ? Cl3 C94 H94A 108.8 . . ? Cl4 C94 H94A 108.8 . . ? Cl3 C94 H94B 108.8 . . ? Cl4 C94 H94B 108.8 . . ? H94A C94 H94B 107.7 . . ? C25 N1 P1 119.4(3) . . ? C25 N1 P2 118.2(3) . . ? P1 N1 P2 122.3(2) . . ? C56 N2 P3 118.7(3) . . ? C56 N2 P4 118.9(3) . . ? P3 N2 P4 122.3(2) . . ? C87 N3 P5 119.2(3) . . ? C87 N3 P6 118.2(3) . . ? P5 N3 P6 122.6(2) . . ? N1 P1 C7 105.94(18) . . ? N1 P1 C1 105.54(19) . . ? C7 P1 C1 104.5(2) . . ? N1 P1 Ag1 119.29(13) . . ? C7 P1 Ag1 112.75(14) . . ? C1 P1 Ag1 107.67(14) . . ? N1 P2 C19 103.37(18) . . ? N1 P2 C13 103.87(18) . . ? C19 P2 C13 107.99(19) . . ? N1 P2 Ag2 121.19(12) . . ? C19 P2 Ag2 110.48(13) . . ? C13 P2 Ag2 109.13(13) . . ? N2 P3 C38 105.07(18) . . ? N2 P3 C32 104.52(17) . . ? C38 P3 C32 107.3(2) . . ? N2 P3 Ag2 119.10(13) . . ? C38 P3 Ag2 111.98(15) . . ? C32 P3 Ag2 108.16(14) . . ? N2 P4 C44 104.88(19) . . ? N2 P4 C50 104.80(18) . . ? C44 P4 C50 106.0(2) . . ? N2 P4 Ag3 119.97(12) . . ? C44 P4 Ag3 106.39(14) . . ? C50 P4 Ag3 113.69(16) . . ? N3 P5 C63 103.44(17) . . ? N3 P5 C69 105.51(18) . . ? C63 P5 C69 106.99(19) . . ? N3 P5 Ag3 119.32(12) . . ? C63 P5 Ag3 113.09(15) . . ? C69 P5 Ag3 107.67(13) . . ? N3 P6 C75 104.92(17) . . ? N3 P6 C81 103.42(19) . . ? C75 P6 C81 107.6(2) . . ? N3 P6 Ag1 119.10(12) . . ? C75 P6 Ag1 108.31(14) . . ? C81 P6 Ag1 112.74(14) . . ? C31 S1 C28 96.2(5) . . ? C59 S2 C62 103.8(3) . . ? C93 S3 C90 102.3(3) . . ? P1 Ag1 P6 122.84(4) . . ? P1 Ag1 Cl2 103.06(3) . . ? P6 Ag1 Cl2 113.54(3) . . ? P1 Ag1 Cl1 112.86(4) . . ? P6 Ag1 Cl1 104.67(3) . . ? Cl2 Ag1 Cl1 97.04(3) . . ? P1 Ag1 Ag3 148.03(3) . . ? P6 Ag1 Ag3 88.93(3) . . ? Cl2 Ag1 Ag3 55.47(2) . . ? Cl1 Ag1 Ag3 55.12(2) . . ? P1 Ag1 Ag2 89.45(3) . . ? P6 Ag1 Ag2 147.60(3) . . ? Cl2 Ag1 Ag2 54.53(2) . . ? Cl1 Ag1 Ag2 54.19(2) . . ? Ag3 Ag1 Ag2 59.121(10) . . ? P3 Ag2 P2 124.87(4) . . ? P3 Ag2 Cl1 108.11(3) . . ? P2 Ag2 Cl1 105.92(3) . . ? P3 Ag2 Cl2 110.09(3) . . ? P2 Ag2 Cl2 106.94(4) . . ? Cl1 Ag2 Cl2 97.41(3) . . ? P3 Ag2 Ag3 89.24(3) . . ? P2 Ag2 Ag3 145.85(3) . . ? Cl1 Ag2 Ag3 55.27(2) . . ? Cl2 Ag2 Ag3 55.41(2) . . ? P3 Ag2 Ag1 148.31(3) . . ? P2 Ag2 Ag1 86.78(3) . . ? Cl1 Ag2 Ag1 54.80(2) . . ? Cl2 Ag2 Ag1 54.38(2) . . ? Ag3 Ag2 Ag1 59.082(10) . . ? P5 Ag3 P4 119.66(4) . . ? P5 Ag3 Cl1 110.23(3) . . ? P4 Ag3 Cl1 109.30(4) . . ? P5 Ag3 Cl2 108.70(4) . . ? P4 Ag3 Cl2 108.99(3) . . ? Cl1 Ag3 Cl2 97.71(3) . . ? P5 Ag3 Ag1 89.29(3) . . ? P4 Ag3 Ag1 151.03(3) . . ? Cl1 Ag3 Ag1 55.94(2) . . ? Cl2 Ag3 Ag1 55.51(2) . . ? P5 Ag3 Ag2 151.08(3) . . ? P4 Ag3 Ag2 89.24(3) . . ? Cl1 Ag3 Ag2 55.45(2) . . ? Cl2 Ag3 Ag2 55.61(2) . . ? Ag1 Ag3 Ag2 61.797(10) . . ? Ag3 Cl1 Ag2 69.27(2) . . ? Ag3 Cl1 Ag1 68.94(3) . . ? Ag2 Cl1 Ag1 71.01(2) . . ? Ag3 Cl2 Ag1 69.03(2) . . ? Ag3 Cl2 Ag2 68.98(3) . . ? Ag1 Cl2 Ag2 71.09(2) . . ? loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag C6 C1 C2 C3 1.2(7) . . . . ? P1 C1 C2 C3 170.5(4) . . . . ? C1 C2 C3 C4 -1.1(8) . . . . ? C2 C3 C4 C5 0.8(9) . . . . ? C3 C4 C5 C6 -0.6(10) . . . . ? C4 C5 C6 C1 0.7(9) . . . . ? C2 C1 C6 C5 -1.0(8) . . . . ? P1 C1 C6 C5 -170.8(5) . . . . ? C12 C7 C8 C9 0.4(7) . . . . ? P1 C7 C8 C9 179.7(4) . . . . ? C7 C8 C9 C10 1.5(8) . . . . ? C8 C9 C10 C11 -1.4(9) . . . . ? C9 C10 C11 C12 -0.5(9) . . . . ? C10 C11 C12 C7 2.3(9) . . . . ? C8 C7 C12 C11 -2.2(7) . . . . ? P1 C7 C12 C11 178.4(4) . . . . ? C18 C13 C14 C15 3.6(7) . . . . ? P2 C13 C14 C15 177.7(4) . . . . ? C13 C14 C15 C16 -3.0(8) . . . . ? C14 C15 C16 C17 0.6(8) . . . . ? C15 C16 C17 C18 0.9(9) . . . . ? C16 C17 C18 C13 -0.2(8) . . . . ? C14 C13 C18 C17 -2.1(7) . . . . ? P2 C13 C18 C17 -176.9(4) . . . . ? C24 C19 C20 C21 -0.2(7) . . . . ? P2 C19 C20 C21 -173.8(4) . . . . ? C19 C20 C21 C22 0.2(8) . . . . ? C20 C21 C22 C23 0.4(9) . . . . ? C21 C22 C23 C24 -1.2(9) . . . . ? C20 C19 C24 C23 -0.6(7) . . . . ? P2 C19 C24 C23 172.4(4) . . . . ? C22 C23 C24 C19 1.2(8) . . . . ? C30 C25 C26 C27 1.0(8) . . . . ? N1 C25 C26 C27 -176.5(5) . . . . ? C25 C26 C27 C28 -1.2(9) . . . . ? C26 C27 C28 C29 0.3(11) . . . . ? C26 C27 C28 S1 -176.7(5) . . . . ? C27 C28 C29 C30 0.6(11) . . . . ? S1 C28 C29 C30 177.4(5) . . . . ? C26 C25 C30 C29 -0.1(8) . . . . ? N1 C25 C30 C29 177.4(5) . . . . ? C28 C29 C30 C25 -0.8(9) . . . . ? C37 C32 C33 C34 -0.4(7) . . . . ? P3 C32 C33 C34 -177.3(4) . . . . ? C32 C33 C34 C35 0.8(7) . . . . ? C33 C34 C35 C36 -0.9(8) . . . . ? C34 C35 C36 C37 0.7(9) . . . . ? C33 C32 C37 C36 0.2(7) . . . . ? P3 C32 C37 C36 176.7(4) . . . . ? C35 C36 C37 C32 -0.4(8) . . . . ? C43 C38 C39 C40 -0.9(7) . . . . ? P3 C38 C39 C40 175.1(4) . . . . ? C38 C39 C40 C41 0.8(9) . . . . ? C39 C40 C41 C42 -0.7(9) . . . . ? C40 C41 C42 C43 0.7(8) . . . . ? C39 C38 C43 C42 1.0(7) . . . . ? P3 C38 C43 C42 -175.4(4) . . . . ? C41 C42 C43 C38 -0.9(7) . . . . ? C49 C44 C45 C46 -3.3(7) . . . . ? P4 C44 C45 C46 -176.8(4) . . . . ? C44 C45 C46 C47 1.0(7) . . . . ? C45 C46 C47 C48 1.2(8) . . . . ? C46 C47 C48 C49 -0.9(9) . . . . ? C45 C44 C49 C48 3.5(7) . . . . ? P4 C44 C49 C48 176.6(4) . . . . ? C47 C48 C49 C44 -1.5(8) . . . . ? C55 C50 C51 C52 0.6(7) . . . . ? P4 C50 C51 C52 -175.1(4) . . . . ? C50 C51 C52 C53 2.0(8) . . . . ? C51 C52 C53 C54 -3.0(8) . . . . ? C52 C53 C54 C55 1.5(9) . . . . ? C51 C50 C55 C54 -2.1(7) . . . . ? P4 C50 C55 C54 173.3(4) . . . . ? C53 C54 C55 C50 1.1(8) . . . . ? C61 C56 C57 C58 1.9(7) . . . . ? N2 C56 C57 C58 180.0(4) . . . . ? C56 C57 C58 C59 -1.4(7) . . . . ? C57 C58 C59 C60 0.6(7) . . . . ? C57 C58 C59 S2 -179.7(4) . . . . ? C58 C59 C60 C61 -0.3(7) . . . . ? S2 C59 C60 C61 180.0(4) . . . . ? C57 C56 C61 C60 -1.5(7) . . . . ? N2 C56 C61 C60 -179.7(4) . . . . ? C59 C60 C61 C56 0.8(7) . . . . ? C68 C63 C64 C65 0.6(6) . . . . ? P5 C63 C64 C65 175.3(4) . . . . ? C63 C64 C65 C66 -1.9(7) . . . . ? C64 C65 C66 C67 1.1(8) . . . . ? C65 C66 C67 C68 1.0(8) . . . . ? C66 C67 C68 C63 -2.3(7) . . . . ? C64 C63 C68 C67 1.5(6) . . . . ? P5 C63 C68 C67 -173.7(4) . . . . ? C74 C69 C70 C71 -3.2(7) . . . . ? P5 C69 C70 C71 -170.5(4) . . . . ? C69 C70 C71 C72 1.5(8) . . . . ? C70 C71 C72 C73 0.5(8) . . . . ? C71 C72 C73 C74 -0.9(8) . . . . ? C70 C69 C74 C73 2.9(7) . . . . ? P5 C69 C74 C73 169.3(4) . . . . ? C72 C73 C74 C69 -0.9(8) . . . . ? C80 C75 C76 C77 -2.3(6) . . . . ? P6 C75 C76 C77 -175.1(3) . . . . ? C75 C76 C77 C78 -0.6(7) . . . . ? C76 C77 C78 C79 2.2(8) . . . . ? C77 C78 C79 C80 -0.9(9) . . . . ? C76 C75 C80 C79 3.6(7) . . . . ? P6 C75 C80 C79 175.7(4) . . . . ? C78 C79 C80 C75 -2.0(8) . . . . ? C86 C81 C82 C83 0.3(7) . . . . ? P6 C81 C82 C83 -173.4(4) . . . . ? C81 C82 C83 C84 0.1(8) . . . . ? C82 C83 C84 C85 -1.0(9) . . . . ? C83 C84 C85 C86 1.5(9) . . . . ? C84 C85 C86 C81 -1.2(8) . . . . ? C82 C81 C86 C85 0.3(7) . . . . ? P6 C81 C86 C85 173.4(4) . . . . ? C92 C87 C88 C89 -2.2(7) . . . . ? N3 C87 C88 C89 176.9(5) . . . . ? C87 C88 C89 C90 -0.6(8) . . . . ? C88 C89 C90 C91 2.4(9) . . . . ? C88 C89 C90 S3 -178.7(4) . . . . ? C89 C90 C91 C92 -1.4(8) . . . . ? S3 C90 C91 C92 179.6(4) . . . . ? C90 C91 C92 C87 -1.5(7) . . . . ? C88 C87 C92 C91 3.3(7) . . . . ? N3 C87 C92 C91 -175.8(4) . . . . ? C30 C25 N1 P1 88.3(5) . . . . ? C26 C25 N1 P1 -94.2(5) . . . . ? C30 C25 N1 P2 -95.0(5) . . . . ? C26 C25 N1 P2 82.4(5) . . . . ? C61 C56 N2 P3 -100.6(4) . . . . ? C57 C56 N2 P3 81.3(4) . . . . ? C61 C56 N2 P4 82.2(4) . . . . ? C57 C56 N2 P4 -95.9(4) . . . . ? C92 C87 N3 P5 -95.7(4) . . . . ? C88 C87 N3 P5 85.3(5) . . . . ? C92 C87 N3 P6 83.9(4) . . . . ? C88 C87 N3 P6 -95.2(4) . . . . ? C25 N1 P1 C7 48.3(4) . . . . ? P2 N1 P1 C7 -128.3(2) . . . . ? C25 N1 P1 C1 -62.2(3) . . . . ? P2 N1 P1 C1 121.3(2) . . . . ? C25 N1 P1 Ag1 176.7(3) . . . . ? P2 N1 P1 Ag1 0.2(3) . . . . ? C8 C7 P1 N1 -63.9(4) . . . . ? C12 C7 P1 N1 115.5(4) . . . . ? C8 C7 P1 C1 47.3(5) . . . . ? C12 C7 P1 C1 -133.3(4) . . . . ? C8 C7 P1 Ag1 163.9(4) . . . . ? C12 C7 P1 Ag1 -16.7(4) . . . . ? C2 C1 P1 N1 138.0(4) . . . . ? C6 C1 P1 N1 -52.6(4) . . . . ? C2 C1 P1 C7 26.5(4) . . . . ? C6 C1 P1 C7 -164.1(4) . . . . ? C2 C1 P1 Ag1 -93.6(4) . . . . ? C6 C1 P1 Ag1 75.8(4) . . . . ? C25 N1 P2 C19 50.3(3) . . . . ? P1 N1 P2 C19 -133.1(2) . . . . ? C25 N1 P2 C13 -62.3(3) . . . . ? P1 N1 P2 C13 114.2(2) . . . . ? C25 N1 P2 Ag2 174.7(3) . . . . ? P1 N1 P2 Ag2 -8.7(3) . . . . ? C20 C19 P2 N1 104.8(4) . . . . ? C24 C19 P2 N1 -68.4(4) . . . . ? C20 C19 P2 C13 -145.6(3) . . . . ? C24 C19 P2 C13 41.3(5) . . . . ? C20 C19 P2 Ag2 -26.3(4) . . . . ? C24 C19 P2 Ag2 160.5(4) . . . . ? C14 C13 P2 N1 120.1(4) . . . . ? C18 C13 P2 N1 -65.6(4) . . . . ? C14 C13 P2 C19 10.8(5) . . . . ? C18 C13 P2 C19 -175.0(3) . . . . ? C14 C13 P2 Ag2 -109.3(4) . . . . ? C18 C13 P2 Ag2 64.9(4) . . . . ? C56 N2 P3 C38 53.2(3) . . . . ? P4 N2 P3 C38 -129.7(2) . . . . ? C56 N2 P3 C32 -59.6(3) . . . . ? P4 N2 P3 C32 117.5(2) . . . . ? C56 N2 P3 Ag2 179.6(2) . . . . ? P4 N2 P3 Ag2 -3.3(3) . . . . ? C43 C38 P3 N2 118.1(3) . . . . ? C39 C38 P3 N2 -58.0(4) . . . . ? C43 C38 P3 C32 -131.1(3) . . . . ? C39 C38 P3 C32 52.9(4) . . . . ? C43 C38 P3 Ag2 -12.6(4) . . . . ? C39 C38 P3 Ag2 171.4(3) . . . . ? C37 C32 P3 N2 109.5(4) . . . . ? C33 C32 P3 N2 -73.9(4) . . . . ? C37 C32 P3 C38 -1.7(5) . . . . ? C33 C32 P3 C38 174.9(3) . . . . ? C37 C32 P3 Ag2 -122.6(4) . . . . ? C33 C32 P3 Ag2 53.9(3) . . . . ? C56 N2 P4 C44 -58.5(3) . . . . ? P3 N2 P4 C44 124.4(2) . . . . ? C56 N2 P4 C50 52.9(3) . . . . ? P3 N2 P4 C50 -124.1(2) . . . . ? C56 N2 P4 Ag3 -177.9(2) . . . . ? P3 N2 P4 Ag3 5.1(3) . . . . ? C49 C44 P4 N2 131.0(4) . . . . ? C45 C44 P4 N2 -55.9(4) . . . . ? C49 C44 P4 C50 20.4(5) . . . . ? C45 C44 P4 C50 -166.5(3) . . . . ? C49 C44 P4 Ag3 -100.9(4) . . . . ? C45 C44 P4 Ag3 72.2(4) . . . . ? C51 C50 P4 N2 110.4(4) . . . . ? C55 C50 P4 N2 -65.0(4) . . . . ? C51 C50 P4 C44 -139.0(3) . . . . ? C55 C50 P4 C44 45.6(4) . . . . ? C51 C50 P4 Ag3 -22.4(4) . . . . ? C55 C50 P4 Ag3 162.1(3) . . . . ? C87 N3 P5 C63 47.0(3) . . . . ? P6 N3 P5 C63 -132.6(2) . . . . ? C87 N3 P5 C69 -65.3(3) . . . . ? P6 N3 P5 C69 115.2(2) . . . . ? C87 N3 P5 Ag3 173.6(2) . . . . ? P6 N3 P5 Ag3 -5.9(3) . . . . ? C64 C63 P5 N3 -75.1(4) . . . . ? C68 C63 P5 N3 99.8(3) . . . . ? C64 C63 P5 C69 36.0(4) . . . . ? C68 C63 P5 C69 -149.1(3) . . . . ? C64 C63 P5 Ag3 154.4(3) . . . . ? C68 C63 P5 Ag3 -30.7(3) . . . . ? C74 C69 P5 N3 138.6(4) . . . . ? C70 C69 P5 N3 -54.7(4) . . . . ? C74 C69 P5 C63 28.9(4) . . . . ? C70 C69 P5 C63 -164.4(3) . . . . ? C74 C69 P5 Ag3 -92.9(4) . . . . ? C70 C69 P5 Ag3 73.8(4) . . . . ? C87 N3 P6 C75 -59.8(3) . . . . ? P5 N3 P6 C75 119.8(2) . . . . ? C87 N3 P6 C81 52.9(3) . . . . ? P5 N3 P6 C81 -127.6(2) . . . . ? C87 N3 P6 Ag1 178.9(2) . . . . ? P5 N3 P6 Ag1 -1.6(3) . . . . ? C76 C75 P6 N3 -64.0(4) . . . . ? C80 C75 P6 N3 123.7(4) . . . . ? C76 C75 P6 C81 -173.7(3) . . . . ? C80 C75 P6 C81 14.0(4) . . . . ? C76 C75 P6 Ag1 64.2(3) . . . . ? C80 C75 P6 Ag1 -108.1(4) . . . . ? C86 C81 P6 N3 -67.0(4) . . . . ? C82 C81 P6 N3 106.3(4) . . . . ? C86 C81 P6 C75 43.7(4) . . . . ? C82 C81 P6 C75 -143.0(3) . . . . ? C86 C81 P6 Ag1 163.1(4) . . . . ? C82 C81 P6 Ag1 -23.6(4) . . . . ? C27 C28 S1 C31 -159.1(6) . . . . ? C29 C28 S1 C31 24.0(7) . . . . ? C60 C59 S2 C62 0.9(5) . . . . ? C58 C59 S2 C62 -178.8(4) . . . . ? C91 C90 S3 C93 -138.7(5) . . . . ? C89 C90 S3 C93 42.4(6) . . . . ? N1 P1 Ag1 P6 -171.44(14) . . . . ? C7 P1 Ag1 P6 -46.22(17) . . . . ? C1 P1 Ag1 P6 68.49(16) . . . . ? N1 P1 Ag1 Cl2 58.94(14) . . . . ? C7 P1 Ag1 Cl2 -175.84(16) . . . . ? C1 P1 Ag1 Cl2 -61.14(16) . . . . ? N1 P1 Ag1 Cl1 -44.61(14) . . . . ? C7 P1 Ag1 Cl1 80.60(16) . . . . ? C1 P1 Ag1 Cl1 -164.69(16) . . . . ? N1 P1 Ag1 Ag3 15.62(16) . . . . ? C7 P1 Ag1 Ag3 140.83(16) . . . . ? C1 P1 Ag1 Ag3 -104.46(16) . . . . ? N1 P1 Ag1 Ag2 5.66(14) . . . . ? C7 P1 Ag1 Ag2 130.88(16) . . . . ? C1 P1 Ag1 Ag2 -114.41(16) . . . . ? N3 P6 Ag1 P1 -170.31(13) . . . . ? C75 P6 Ag1 P1 70.05(16) . . . . ? C81 P6 Ag1 P1 -48.89(15) . . . . ? N3 P6 Ag1 Cl2 -45.24(14) . . . . ? C75 P6 Ag1 Cl2 -164.88(15) . . . . ? C81 P6 Ag1 Cl2 76.18(15) . . . . ? N3 P6 Ag1 Cl1 59.37(14) . . . . ? C75 P6 Ag1 Cl1 -60.27(15) . . . . ? C81 P6 Ag1 Cl1 -179.21(15) . . . . ? N3 P6 Ag1 Ag3 5.96(13) . . . . ? C75 P6 Ag1 Ag3 -113.68(15) . . . . ? C81 P6 Ag1 Ag3 127.38(15) . . . . ? N3 P6 Ag1 Ag2 15.11(16) . . . . ? C75 P6 Ag1 Ag2 -104.53(15) . . . . ? C81 P6 Ag1 Ag2 136.52(15) . . . . ? N2 P3 Ag2 P2 -177.84(13) . . . . ? C38 P3 Ag2 P2 -54.80(15) . . . . ? C32 P3 Ag2 P2 63.18(15) . . . . ? N2 P3 Ag2 Cl1 -52.42(14) . . . . ? C38 P3 Ag2 Cl1 70.63(15) . . . . ? C32 P3 Ag2 Cl1 -171.40(14) . . . . ? N2 P3 Ag2 Cl2 52.89(14) . . . . ? C38 P3 Ag2 Cl2 175.94(14) . . . . ? C32 P3 Ag2 Cl2 -66.08(14) . . . . ? N2 P3 Ag2 Ag3 0.44(13) . . . . ? C38 P3 Ag2 Ag3 123.49(14) . . . . ? C32 P3 Ag2 Ag3 -118.54(14) . . . . ? N2 P3 Ag2 Ag1 -1.08(15) . . . . ? C38 P3 Ag2 Ag1 121.96(14) . . . . ? C32 P3 Ag2 Ag1 -120.06(14) . . . . ? N1 P2 Ag2 P3 -171.78(14) . . . . ? C19 P2 Ag2 P3 -50.80(16) . . . . ? C13 P2 Ag2 P3 67.79(15) . . . . ? N1 P2 Ag2 Cl1 61.87(14) . . . . ? C19 P2 Ag2 Cl1 -177.15(15) . . . . ? C13 P2 Ag2 Cl1 -58.56(15) . . . . ? N1 P2 Ag2 Cl2 -41.25(14) . . . . ? C19 P2 Ag2 Cl2 79.73(15) . . . . ? C13 P2 Ag2 Cl2 -161.69(14) . . . . ? N1 P2 Ag2 Ag3 11.28(16) . . . . ? C19 P2 Ag2 Ag3 132.26(15) . . . . ? C13 P2 Ag2 Ag3 -109.15(15) . . . . ? N1 P2 Ag2 Ag1 9.92(14) . . . . ? C19 P2 Ag2 Ag1 130.90(15) . . . . ? C13 P2 Ag2 Ag1 -110.51(14) . . . . ? P1 Ag1 Ag2 P3 175.65(6) . . . . ? P6 Ag1 Ag2 P3 -8.90(8) . . . . ? Cl2 Ag1 Ag2 P3 69.13(6) . . . . ? Cl1 Ag1 Ag2 P3 -65.26(6) . . . . ? Ag3 Ag1 Ag2 P3 1.77(5) . . . . ? P1 Ag1 Ag2 P2 -7.01(3) . . . . ? P6 Ag1 Ag2 P2 168.44(6) . . . . ? Cl2 Ag1 Ag2 P2 -113.53(4) . . . . ? Cl1 Ag1 Ag2 P2 112.08(4) . . . . ? Ag3 Ag1 Ag2 P2 179.11(3) . . . . ? P1 Ag1 Ag2 Cl1 -119.09(4) . . . . ? P6 Ag1 Ag2 Cl1 56.36(6) . . . . ? Cl2 Ag1 Ag2 Cl1 134.40(4) . . . . ? Ag3 Ag1 Ag2 Cl1 67.04(3) . . . . ? P1 Ag1 Ag2 Cl2 106.52(4) . . . . ? P6 Ag1 Ag2 Cl2 -78.03(6) . . . . ? Cl1 Ag1 Ag2 Cl2 -134.40(4) . . . . ? Ag3 Ag1 Ag2 Cl2 -67.36(3) . . . . ? P1 Ag1 Ag2 Ag3 173.88(3) . . . . ? P6 Ag1 Ag2 Ag3 -10.67(5) . . . . ? Cl2 Ag1 Ag2 Ag3 67.36(3) . . . . ? Cl1 Ag1 Ag2 Ag3 -67.04(3) . . . . ? N3 P5 Ag3 P4 -172.91(13) . . . . ? C63 P5 Ag3 P4 -50.95(14) . . . . ? C69 P5 Ag3 P4 67.04(15) . . . . ? N3 P5 Ag3 Cl1 -44.93(14) . . . . ? C63 P5 Ag3 Cl1 77.03(14) . . . . ? C69 P5 Ag3 Cl1 -164.98(15) . . . . ? N3 P5 Ag3 Cl2 61.07(14) . . . . ? C63 P5 Ag3 Cl2 -176.97(14) . . . . ? C69 P5 Ag3 Cl2 -58.98(15) . . . . ? N3 P5 Ag3 Ag1 8.09(13) . . . . ? C63 P5 Ag3 Ag1 130.05(14) . . . . ? C69 P5 Ag3 Ag1 -111.96(15) . . . . ? N3 P5 Ag3 Ag2 9.43(16) . . . . ? C63 P5 Ag3 Ag2 131.39(14) . . . . ? C69 P5 Ag3 Ag2 -110.62(15) . . . . ? N2 P4 Ag3 P5 177.51(13) . . . . ? C44 P4 Ag3 P5 58.92(15) . . . . ? C50 P4 Ag3 P5 -57.40(16) . . . . ? N2 P4 Ag3 Cl1 49.11(14) . . . . ? C44 P4 Ag3 Cl1 -69.48(15) . . . . ? C50 P4 Ag3 Cl1 174.20(15) . . . . ? N2 P4 Ag3 Cl2 -56.61(14) . . . . ? C44 P4 Ag3 Cl2 -175.20(15) . . . . ? C50 P4 Ag3 Cl2 68.49(15) . . . . ? N2 P4 Ag3 Ag1 -4.55(16) . . . . ? C44 P4 Ag3 Ag1 -123.14(15) . . . . ? C50 P4 Ag3 Ag1 120.54(15) . . . . ? N2 P4 Ag3 Ag2 -3.62(13) . . . . ? C44 P4 Ag3 Ag2 -122.21(15) . . . . ? C50 P4 Ag3 Ag2 121.47(15) . . . . ? P1 Ag1 Ag3 P5 167.64(6) . . . . ? P6 Ag1 Ag3 P5 -6.43(3) . . . . ? Cl2 Ag1 Ag3 P5 113.42(4) . . . . ? Cl1 Ag1 Ag3 P5 -115.20(4) . . . . ? Ag2 Ag1 Ag3 P5 179.27(3) . . . . ? P1 Ag1 Ag3 P4 -10.56(8) . . . . ? P6 Ag1 Ag3 P4 175.36(6) . . . . ? Cl2 Ag1 Ag3 P4 -64.79(6) . . . . ? Cl1 Ag1 Ag3 P4 66.59(6) . . . . ? Ag2 Ag1 Ag3 P4 1.06(6) . . . . ? P1 Ag1 Ag3 Cl1 -77.15(6) . . . . ? P6 Ag1 Ag3 Cl1 108.77(4) . . . . ? Cl2 Ag1 Ag3 Cl1 -131.38(4) . . . . ? Ag2 Ag1 Ag3 Cl1 -65.53(3) . . . . ? P1 Ag1 Ag3 Cl2 54.23(6) . . . . ? P6 Ag1 Ag3 Cl2 -119.85(4) . . . . ? Cl1 Ag1 Ag3 Cl2 131.38(4) . . . . ? Ag2 Ag1 Ag3 Cl2 65.85(3) . . . . ? P1 Ag1 Ag3 Ag2 -11.62(5) . . . . ? P6 Ag1 Ag3 Ag2 174.30(3) . . . . ? Cl2 Ag1 Ag3 Ag2 -65.85(3) . . . . ? Cl1 Ag1 Ag3 Ag2 65.53(3) . . . . ? P3 Ag2 Ag3 P5 179.41(6) . . . . ? P2 Ag2 Ag3 P5 -3.10(8) . . . . ? Cl1 Ag2 Ag3 P5 -67.79(6) . . . . ? Cl2 Ag2 Ag3 P5 64.17(6) . . . . ? Ag1 Ag2 Ag3 P5 -1.52(6) . . . . ? P3 Ag2 Ag3 P4 1.44(3) . . . . ? P2 Ag2 Ag3 P4 178.93(5) . . . . ? Cl1 Ag2 Ag3 P4 114.24(4) . . . . ? Cl2 Ag2 Ag3 P4 -113.80(4) . . . . ? Ag1 Ag2 Ag3 P4 -179.49(3) . . . . ? P3 Ag2 Ag3 Cl1 -112.80(4) . . . . ? P2 Ag2 Ag3 Cl1 64.69(5) . . . . ? Cl2 Ag2 Ag3 Cl1 131.96(4) . . . . ? Ag1 Ag2 Ag3 Cl1 66.27(3) . . . . ? P3 Ag2 Ag3 Cl2 115.24(4) . . . . ? P2 Ag2 Ag3 Cl2 -67.27(5) . . . . ? Cl1 Ag2 Ag3 Cl2 -131.96(4) . . . . ? Ag1 Ag2 Ag3 Cl2 -65.69(3) . . . . ? P3 Ag2 Ag3 Ag1 -179.07(3) . . . . ? P2 Ag2 Ag3 Ag1 -1.58(5) . . . . ? Cl1 Ag2 Ag3 Ag1 -66.27(3) . . . . ? Cl2 Ag2 Ag3 Ag1 65.69(3) . . . . ? P5 Ag3 Cl1 Ag2 151.50(3) . . . . ? P4 Ag3 Cl1 Ag2 -75.03(3) . . . . ? Cl2 Ag3 Cl1 Ag2 38.26(3) . . . . ? Ag1 Ag3 Cl1 Ag2 76.87(2) . . . . ? P5 Ag3 Cl1 Ag1 74.63(3) . . . . ? P4 Ag3 Cl1 Ag1 -151.90(3) . . . . ? Cl2 Ag3 Cl1 Ag1 -38.62(3) . . . . ? Ag2 Ag3 Cl1 Ag1 -76.87(2) . . . . ? P3 Ag2 Cl1 Ag3 75.90(3) . . . . ? P2 Ag2 Cl1 Ag3 -148.15(3) . . . . ? Cl2 Ag2 Cl1 Ag3 -38.12(3) . . . . ? Ag1 Ag2 Cl1 Ag3 -73.97(2) . . . . ? P3 Ag2 Cl1 Ag1 149.87(3) . . . . ? P2 Ag2 Cl1 Ag1 -74.18(3) . . . . ? Cl2 Ag2 Cl1 Ag1 35.85(3) . . . . ? Ag3 Ag2 Cl1 Ag1 73.97(2) . . . . ? P1 Ag1 Cl1 Ag3 145.93(3) . . . . ? P6 Ag1 Cl1 Ag3 -78.11(3) . . . . ? Cl2 Ag1 Cl1 Ag3 38.52(3) . . . . ? Ag2 Ag1 Cl1 Ag3 74.42(2) . . . . ? P1 Ag1 Cl1 Ag2 71.51(3) . . . . ? P6 Ag1 Cl1 Ag2 -152.54(3) . . . . ? Cl2 Ag1 Cl1 Ag2 -35.90(3) . . . . ? Ag3 Ag1 Cl1 Ag2 -74.42(2) . . . . ? P5 Ag3 Cl2 Ag1 -75.62(3) . . . . ? P4 Ag3 Cl2 Ag1 152.39(3) . . . . ? Cl1 Ag3 Cl2 Ag1 38.85(3) . . . . ? Ag2 Ag3 Cl2 Ag1 77.02(2) . . . . ? P5 Ag3 Cl2 Ag2 -152.65(3) . . . . ? P4 Ag3 Cl2 Ag2 75.37(3) . . . . ? Cl1 Ag3 Cl2 Ag2 -38.17(3) . . . . ? Ag1 Ag3 Cl2 Ag2 -77.02(2) . . . . ? P1 Ag1 Cl2 Ag3 -153.84(3) . . . . ? P6 Ag1 Cl2 Ag3 71.07(4) . . . . ? Cl1 Ag1 Cl2 Ag3 -38.34(3) . . . . ? Ag2 Ag1 Cl2 Ag3 -74.06(2) . . . . ? P1 Ag1 Cl2 Ag2 -79.78(3) . . . . ? P6 Ag1 Cl2 Ag2 145.12(3) . . . . ? Cl1 Ag1 Cl2 Ag2 35.72(3) . . . . ? Ag3 Ag1 Cl2 Ag2 74.06(2) . . . . ? P3 Ag2 Cl2 Ag3 -74.37(3) . . . . ? P2 Ag2 Cl2 Ag3 147.23(3) . . . . ? Cl1 Ag2 Cl2 Ag3 38.04(3) . . . . ? Ag1 Ag2 Cl2 Ag3 74.12(2) . . . . ? P3 Ag2 Cl2 Ag1 -148.49(3) . . . . ? P2 Ag2 Cl2 Ag1 73.12(3) . . . . ? Cl1 Ag2 Cl2 Ag1 -36.07(3) . . . . ? Ag3 Ag2 Cl2 Ag1 -74.12(2) . . . . ? _diffrn_measured_fraction_theta_max 0.989 _diffrn_reflns_theta_full 27.49 _diffrn_measured_fraction_theta_full 0.989 _refine_diff_density_max 2.995 _refine_diff_density_min -1.240 _refine_diff_density_rms 0.188 loop_ _platon_squeeze_void_nr _platon_squeeze_void_average_x _platon_squeeze_void_average_y _platon_squeeze_void_average_z _platon_squeeze_void_volume _platon_squeeze_void_count_electrons 1 0.129 0.303 0.287 214.5 107.7 2 -0.130 0.697 0.713 214.4 108.3 3 0.181 0.919 0.301 9.6 2.1 4 0.819 0.081 0.699 9.7 2.2 _platon_squeeze_details ; The residual electron density was assigned to one molecule of the tetrafluoroborate counter anion and one molecule of the dichloromethane solvent [220/2 = 110 e per asymmetric unit ; one molecule of BF4 and one molecule of CH2Cl2 would give 83e]. ; data_VITOR24 _database_code_depnum_ccdc_archive 'CCDC 925660' _audit_creation_method SHELXL-97 _chemical_name_systematic ? _chemical_name_common ? _chemical_formula_moiety 'C62 H67 Ag2 N5 P4 S2, 2(B F4), C4 H8 O ' _chemical_formula_sum 'C66 H75 Ag2 B2 F8 N5 O P4 S2' _chemical_melting_point ? _exptl_crystal_description prism _exptl_crystal_colour colourless _diffrn_ambient_temperature 173(2) _chemical_formula_weight 1531.67 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source Ag Ag -0.8971 1.1015 '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' N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' B B 0.0013 0.0007 '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' H H 0.0000 0.0000 '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' _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1' _symmetry_int_tables_number 2 _chemical_absolute_configuration ? loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 14.0539(4) _cell_length_b 15.7062(5) _cell_length_c 17.3266(4) _cell_angle_alpha 85.636(2) _cell_angle_beta 66.492(2) _cell_angle_gamma 81.586(2) _cell_volume 3468.73(17) _cell_formula_units_Z 2 _cell_measurement_temperature 173(2) _cell_measurement_reflns_used 10783 _cell_measurement_theta_min 0.998 _cell_measurement_theta_max 30.034 _exptl_crystal_size_max 0.15 _exptl_crystal_size_mid 0.1 _exptl_crystal_size_min 0.1 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.466 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1564 _exptl_absorpt_coefficient_mu 0.783 _exptl_absorpt_correction_type none _exptl_absorpt_correction_T_min ? _exptl_absorpt_correction_T_max ? _exptl_absorpt_process_details ? _exptl_special_details ; ? ; _diffrn_radiation_probe ? _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type KappaCCD _diffrn_measurement_method CCD _diffrn_detector_area_resol_mean 9 _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 24350 _diffrn_reflns_av_R_equivalents 0.0285 _diffrn_reflns_av_sigmaI/netI 0.0649 _diffrn_reflns_limit_h_min -17 _diffrn_reflns_limit_h_max 18 _diffrn_reflns_limit_k_min -20 _diffrn_reflns_limit_k_max 18 _diffrn_reflns_limit_l_min -22 _diffrn_reflns_limit_l_max 22 _diffrn_reflns_theta_min 1.28 _diffrn_reflns_theta_max 28.00 _reflns_number_total 16710 _reflns_number_gt 11769 _reflns_threshold_expression >2sigma(I) _computing_cell_refinement 'HKL Scalepack (Otwinowski & Minor 1997)' _computing_data_reduction 'HKL Denzo and Scalepack (Otwinowski & Minor 1997)' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1997)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics ORTEP-3 _computing_publication_material PLATON _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^)+(0.0764P)^2^+0.1095P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment constr _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 16710 _refine_ls_number_parameters 900 _refine_ls_number_restraints 205 _refine_ls_R_factor_all 0.0832 _refine_ls_R_factor_gt 0.0486 _refine_ls_wR_factor_ref 0.1425 _refine_ls_wR_factor_gt 0.1230 _refine_ls_goodness_of_fit_ref 1.068 _refine_ls_restrained_S_all 1.098 _refine_ls_shift/su_max 0.018 _refine_ls_shift/su_mean 0.001 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 0.90740(2) -0.047979(18) 0.034271(15) 0.02931(9) Uani 1 1 d . . . Ag2 Ag 0.61113(2) 0.451741(19) 0.450688(16) 0.03174(9) Uani 1 1 d . . . P1 P 0.89300(7) 0.01483(6) 0.16381(5) 0.0262(2) Uani 1 1 d . . . P2 P 0.98453(7) 0.16170(6) 0.06176(5) 0.0258(2) Uani 1 1 d . . . P3 P 0.54402(7) 0.35825(6) 0.57467(5) 0.0288(2) Uani 1 1 d . . . P4 P 0.42333(7) 0.50395(6) 0.67600(5) 0.0265(2) Uani 1 1 d . . . N1 N 0.9063(2) 0.12196(19) 0.15637(16) 0.0272(6) Uani 1 1 d . . . N2 N 0.4986(2) 0.4071(2) 0.66973(17) 0.0288(7) Uani 1 1 d . . . N3 N 0.7715(3) 0.0220(3) 0.0018(2) 0.0497(9) Uani 1 1 d . . . N4 N 0.7257(3) 0.5324(2) 0.4733(2) 0.0442(8) Uani 1 1 d . . . N5 N 0.7884(4) -0.1854(3) 0.1354(3) 0.0663(12) Uani 1 1 d . . . S1 S 0.80000(8) 0.34835(7) 0.34259(6) 0.0379(2) Uani 1 1 d . . . S2A S 0.4259(3) 0.3688(4) 0.9539(2) 0.0902(14) Uani 0.50 1 d P A 2 S2B S 0.4597(3) 0.3168(2) 0.94834(19) 0.0688(10) Uani 0.50 1 d P B 1 C1 C 0.8448(3) 0.1821(2) 0.2268(2) 0.0298(8) Uani 1 1 d . . . H1A H 0.7733 0.1690 0.2516 0.036 Uiso 1 1 calc R . . H1B H 0.8436 0.2404 0.2038 0.036 Uiso 1 1 calc R . . C2 C 0.8862(3) 0.1788(2) 0.2957(2) 0.0343(9) Uani 1 1 d . . . H2A H 0.9539 0.1997 0.2735 0.041 Uiso 1 1 calc R . . H2B H 0.8952 0.1197 0.3150 0.041 Uiso 1 1 calc R . . C3 C 0.8100(3) 0.2342(3) 0.3696(2) 0.0400(10) Uani 1 1 d . . . H3A H 0.8330 0.2253 0.4158 0.048 Uiso 1 1 calc R . . H3B H 0.7413 0.2155 0.3887 0.048 Uiso 1 1 calc R . . C4 C 0.9127(3) 0.3753(3) 0.3538(3) 0.0499(11) Uani 1 1 d . . . H4A H 0.9059 0.3644 0.4110 0.075 Uiso 1 1 calc R . . H4B H 0.9188 0.4351 0.3399 0.075 Uiso 1 1 calc R . . H4C H 0.9740 0.3409 0.3167 0.075 Uiso 1 1 calc R . . C5 C 0.4956(3) 0.3555(3) 0.7473(2) 0.0364(9) Uani 1 1 d . . . H5A H 0.4244 0.3618 0.7891 0.044 Uiso 1 1 calc R . . H5B H 0.5156 0.2952 0.7331 0.044 Uiso 1 1 calc R . . C6 C 0.5660(3) 0.3816(3) 0.7850(3) 0.0453(10) Uiso 1 1 d . . . H6A H 0.5370 0.4368 0.8118 0.054 Uiso 1 1 calc R C 1 H6B H 0.6343 0.3873 0.7411 0.054 Uiso 1 1 calc R C 1 C7A C 0.5533(10) 0.3376(9) 0.8702(8) 0.055(4) Uani 0.50 1 d PU A 2 H7A1 H 0.6075 0.3518 0.8865 0.066 Uiso 0.50 1 calc PR A 2 H7A2 H 0.5633 0.2757 0.8638 0.066 Uiso 0.50 1 calc PR A 2 C7B C 0.5769(10) 0.3113(8) 0.8518(7) 0.044(3) Uani 0.50 1 d PU B 1 H7B1 H 0.6361 0.3194 0.8647 0.053 Uiso 0.50 1 calc PR B 1 H7B2 H 0.5905 0.2546 0.8281 0.053 Uiso 0.50 1 calc PR B 1 C8A C 0.4470(10) 0.3396(11) 1.0458(8) 0.101(5) Uani 0.50 1 d P A 2 H8A1 H 0.4746 0.2798 1.0440 0.151 Uiso 0.50 1 calc PR A 2 H8A2 H 0.3820 0.3492 1.0938 0.151 Uiso 0.50 1 calc PR A 2 H8A3 H 0.4960 0.3738 1.0500 0.151 Uiso 0.50 1 calc PR A 2 C8B C 0.4550(10) 0.4242(9) 0.9912(7) 0.086(4) Uani 0.50 1 d P B 1 H8B1 H 0.5122 0.4229 1.0084 0.129 Uiso 0.50 1 calc PR B 1 H8B2 H 0.3901 0.4367 1.0388 0.129 Uiso 0.50 1 calc PR B 1 H8B3 H 0.4602 0.4680 0.9484 0.129 Uiso 0.50 1 calc PR B 1 C9 C 0.7672(3) 0.0113(2) 0.2516(2) 0.0322(8) Uani 1 1 d . . . C10 C 0.7582(3) -0.0008(3) 0.3351(2) 0.0459(11) Uani 1 1 d . . . H10 H 0.8176 -0.0146 0.3470 0.055 Uiso 1 1 calc R . . C11 C 0.6596(4) 0.0081(4) 0.3996(3) 0.0671(16) Uani 1 1 d . . . H11 H 0.6533 0.0014 0.4551 0.080 Uiso 1 1 calc R . . C12 C 0.5730(4) 0.0263(4) 0.3832(3) 0.0790(19) Uani 1 1 d . . . H12 H 0.5078 0.0323 0.4276 0.095 Uiso 1 1 calc R . . C13 C 0.5788(4) 0.0360(4) 0.3029(3) 0.0646(15) Uani 1 1 d . . . H13 H 0.5182 0.0474 0.2924 0.078 Uiso 1 1 calc R . . C14 C 0.6779(3) 0.0286(3) 0.2355(3) 0.0426(10) Uani 1 1 d . . . H14 H 0.6829 0.0353 0.1803 0.051 Uiso 1 1 calc R . . C15 C 0.9873(3) -0.0433(3) 0.2025(2) 0.0371(9) Uani 1 1 d . . . C16 C 1.0649(3) -0.0070(3) 0.2134(2) 0.0430(10) Uani 1 1 d . . . H16 H 1.0654 0.0523 0.2078 0.052 Uiso 1 1 calc R . . C17 C 1.1417(4) -0.0581(4) 0.2327(3) 0.0674(16) Uani 1 1 d . . . H17 H 1.1941 -0.0333 0.2392 0.081 Uiso 1 1 calc R . . C18 C 1.1402(5) -0.1459(4) 0.2421(3) 0.0754(19) Uani 1 1 d . . . H18 H 1.1921 -0.1805 0.2546 0.090 Uiso 1 1 calc R . . C19 C 1.0625(5) -0.1821(4) 0.2331(3) 0.0749(18) Uani 1 1 d . . . H19 H 1.0604 -0.2411 0.2416 0.090 Uiso 1 1 calc R . . C20 C 0.9870(4) -0.1318(3) 0.2117(3) 0.0519(12) Uani 1 1 d . . . H20 H 0.9362 -0.1572 0.2034 0.062 Uiso 1 1 calc R . . C21 C 0.8984(3) 0.2338(2) 0.0240(2) 0.0280(8) Uani 1 1 d . . . C22 C 0.9427(3) 0.2862(3) -0.0465(2) 0.0330(8) Uani 1 1 d . . . H22 H 1.0151 0.2839 -0.0723 0.040 Uiso 1 1 calc R . . C23 C 0.8811(3) 0.3413(3) -0.0785(2) 0.0381(9) Uani 1 1 d . . . H23 H 0.9120 0.3762 -0.1251 0.046 Uiso 1 1 calc R . . C24 C 0.7726(3) 0.3448(3) -0.0412(2) 0.0412(10) Uani 1 1 d . . . H24 H 0.7307 0.3825 -0.0621 0.049 Uiso 1 1 calc R . . C25 C 0.7279(3) 0.2910(3) 0.0279(2) 0.0402(9) Uani 1 1 d . . . H25 H 0.6556 0.2921 0.0525 0.048 Uiso 1 1 calc R . . C26 C 0.7898(3) 0.2360(3) 0.0602(2) 0.0351(9) Uani 1 1 d . . . H26 H 0.7590 0.2003 0.1063 0.042 Uiso 1 1 calc R . . C27 C 1.0570(3) 0.2333(2) 0.0887(2) 0.0309(8) Uani 1 1 d . . . C28 C 1.0194(3) 0.3197(2) 0.1084(2) 0.0359(9) Uani 1 1 d . . . H28 H 0.9574 0.3441 0.1039 0.043 Uiso 1 1 calc R . . C29 C 1.0750(3) 0.3687(3) 0.1345(2) 0.0431(10) Uani 1 1 d . . . H29 H 1.0496 0.4261 0.1481 0.052 Uiso 1 1 calc R . . C30 C 1.1662(4) 0.3338(3) 0.1406(3) 0.0480(11) Uani 1 1 d . . . H30 H 1.2027 0.3677 0.1579 0.058 Uiso 1 1 calc R . . C31 C 1.2058(4) 0.2480(3) 0.1212(3) 0.0519(12) Uani 1 1 d . . . H31 H 1.2680 0.2246 0.1259 0.062 Uiso 1 1 calc R . . C32 C 1.1520(3) 0.1984(3) 0.0948(2) 0.0395(9) Uani 1 1 d . . . H32 H 1.1786 0.1413 0.0809 0.047 Uiso 1 1 calc R . . C33 C 0.4439(3) 0.2973(2) 0.5746(2) 0.0362(9) Uani 1 1 d . . . C34 C 0.3646(4) 0.2723(3) 0.6465(3) 0.0498(11) Uani 1 1 d . . . H34 H 0.3622 0.2848 0.6989 0.060 Uiso 1 1 calc R . . C35 C 0.2879(5) 0.2285(4) 0.6416(3) 0.0694(16) Uani 1 1 d . . . H35 H 0.2336 0.2130 0.6903 0.083 Uiso 1 1 calc R . . C36 C 0.2934(5) 0.2085(4) 0.5644(3) 0.0677(16) Uani 1 1 d . . . H36 H 0.2428 0.1787 0.5609 0.081 Uiso 1 1 calc R . . C37 C 0.3722(5) 0.2319(3) 0.4920(3) 0.0644(15) Uani 1 1 d . . . H37 H 0.3756 0.2174 0.4398 0.077 Uiso 1 1 calc R . . C38 C 0.4464(4) 0.2769(3) 0.4971(3) 0.0469(11) Uani 1 1 d . . . H38 H 0.4990 0.2938 0.4479 0.056 Uiso 1 1 calc R . . C39 C 0.6457(3) 0.2754(3) 0.5811(2) 0.0383(9) Uani 1 1 d . . . C40 C 0.7376(3) 0.3026(3) 0.5787(2) 0.0431(10) Uani 1 1 d . . . H40 H 0.7441 0.3610 0.5758 0.052 Uiso 1 1 calc R . . C41 C 0.8181(4) 0.2420(4) 0.5809(3) 0.0623(15) Uani 1 1 d . . . H41 H 0.8788 0.2592 0.5805 0.075 Uiso 1 1 calc R . . C42 C 0.8079(5) 0.1552(4) 0.5835(3) 0.0749(19) Uani 1 1 d . . . H42 H 0.8623 0.1145 0.5849 0.090 Uiso 1 1 calc R . . C43 C 0.7201(5) 0.1287(3) 0.5840(3) 0.0700(16) Uani 1 1 d . . . H43 H 0.7155 0.0702 0.5847 0.084 Uiso 1 1 calc R . . C44 C 0.6384(4) 0.1876(3) 0.5835(3) 0.0503(11) Uani 1 1 d . . . H44 H 0.5779 0.1690 0.5847 0.060 Uiso 1 1 calc R . . C45 C 0.3035(3) 0.4906(2) 0.7667(2) 0.0298(8) Uani 1 1 d . . . C46 C 0.2874(3) 0.5079(3) 0.8491(2) 0.0385(9) Uani 1 1 d . . . H46 H 0.3372 0.5325 0.8597 0.046 Uiso 1 1 calc R . . C47 C 0.1963(3) 0.4882(3) 0.9154(2) 0.0439(10) Uani 1 1 d . . . H47 H 0.1851 0.4999 0.9704 0.053 Uiso 1 1 calc R . . C48 C 0.1229(3) 0.4512(3) 0.8996(3) 0.0462(11) Uani 1 1 d . . . H48 H 0.0633 0.4368 0.9443 0.055 Uiso 1 1 calc R . . C49 C 0.1368(3) 0.4354(3) 0.8185(3) 0.0444(10) Uani 1 1 d . . . H49 H 0.0861 0.4118 0.8082 0.053 Uiso 1 1 calc R . . C50 C 0.2268(3) 0.4550(3) 0.7525(2) 0.0362(9) Uani 1 1 d . . . H50 H 0.2364 0.4442 0.6977 0.043 Uiso 1 1 calc R . . C51 C 0.4833(3) 0.5830(2) 0.7064(2) 0.0301(8) Uani 1 1 d . . . C52 C 0.4236(3) 0.6616(3) 0.7386(2) 0.0370(9) Uani 1 1 d . . . H52 H 0.3528 0.6702 0.7487 0.044 Uiso 1 1 calc R . . C53 C 0.4690(3) 0.7261(3) 0.7553(2) 0.0451(11) Uani 1 1 d . . . H53 H 0.4286 0.7781 0.7762 0.054 Uiso 1 1 calc R . . C54 C 0.5742(4) 0.7145(3) 0.7413(3) 0.0501(12) Uani 1 1 d . . . H54 H 0.6041 0.7578 0.7537 0.060 Uiso 1 1 calc R . . C55 C 0.6344(3) 0.6375(3) 0.7084(3) 0.0481(11) Uani 1 1 d . . . H55 H 0.7050 0.6289 0.6990 0.058 Uiso 1 1 calc R . . C56 C 0.5897(3) 0.5735(3) 0.6897(2) 0.0377(9) Uani 1 1 d . . . H56 H 0.6315 0.5231 0.6656 0.045 Uiso 1 1 calc R . . C57 C 0.7102(4) 0.0624(3) -0.0165(3) 0.0490(11) Uani 1 1 d . . . C58 C 0.6320(5) 0.1161(4) -0.0395(4) 0.0789(17) Uani 1 1 d . . . H58A H 0.6564 0.1703 -0.0617 0.118 Uiso 1 1 calc R . . H58B H 0.5679 0.1256 0.0094 0.118 Uiso 1 1 calc R . . H58C H 0.6198 0.0879 -0.0813 0.118 Uiso 1 1 calc R . . C59 C 0.7905(3) 0.5622(3) 0.4793(2) 0.0422(10) Uani 1 1 d . . . C60 C 0.8761(4) 0.5993(4) 0.4860(4) 0.0748(17) Uani 1 1 d . . . H60A H 0.8834 0.5793 0.5374 0.112 Uiso 1 1 calc R . . H60B H 0.8613 0.6609 0.4861 0.112 Uiso 1 1 calc R . . H60C H 0.9399 0.5820 0.4390 0.112 Uiso 1 1 calc R . . C61 C 0.7122(4) -0.1688(3) 0.1273(3) 0.0602(14) Uani 1 1 d . . . C62 C 0.6170(5) -0.1447(5) 0.1147(5) 0.120(3) Uani 1 1 d . . . H62A H 0.6273 -0.1011 0.0712 0.180 Uiso 1 1 calc R . . H62B H 0.5627 -0.1228 0.1660 0.180 Uiso 1 1 calc R . . H62C H 0.5971 -0.1942 0.0984 0.180 Uiso 1 1 calc R . . C63 C 0.0699(7) 0.0842(6) 0.4246(6) 0.1473(18) Uiso 1 1 d D . . H63A H 0.1117 0.0346 0.3918 0.177 Uiso 1 1 calc R D 1 H63B H -0.0032 0.0756 0.4450 0.177 Uiso 1 1 calc R D 1 C64 C 0.0999(8) 0.0923(6) 0.4998(6) 0.1473(18) Uiso 1 1 d D F . H64A H 0.1594 0.0514 0.4983 0.177 Uiso 1 1 calc R E 1 H64B H 0.0417 0.0885 0.5537 0.177 Uiso 1 1 calc R E 1 O1 O 0.1921(11) 0.0874(9) 0.4708(9) 0.1473(18) Uiso 0.50 1 d P F 2 O2 O 0.1277(9) 0.1853(7) 0.4763(7) 0.1473(18) Uiso 0.50 1 d PD F 1 C66A C 0.2341(9) 0.1352(12) 0.3922(9) 0.1473(18) Uiso 0.50 1 d PD F 2 H66A H 0.2916 0.1015 0.3494 0.177 Uiso 0.50 1 calc PR F 2 H66B H 0.2560 0.1887 0.3995 0.177 Uiso 0.50 1 calc PR F 2 C66B C 0.1497(15) 0.2194(11) 0.3867(10) 0.1473(18) Uiso 0.50 1 d PD F 1 H66C H 0.1219 0.2793 0.3843 0.177 Uiso 0.50 1 calc PR F 1 H66D H 0.2232 0.2097 0.3496 0.177 Uiso 0.50 1 calc PR F 1 C67A C 0.1346(13) 0.1505(13) 0.3726(13) 0.1473(18) Uiso 0.50 1 d PD F 2 H67A H 0.0983 0.2080 0.3882 0.177 Uiso 0.50 1 calc PR F 2 H67B H 0.1520 0.1430 0.3132 0.177 Uiso 0.50 1 calc PR F 2 C67B C 0.0869(16) 0.1593(11) 0.3735(13) 0.1473(18) Uiso 0.50 1 d PD F 1 H67C H 0.0191 0.1907 0.3811 0.177 Uiso 0.50 1 calc PR F 1 H67D H 0.1204 0.1418 0.3153 0.177 Uiso 0.50 1 calc PR F 1 B1A B 0.3966(18) 0.0494(16) 0.1841(17) 0.083(7) Uani 0.50 1 d PU G 1 B1B B 0.418(3) 0.064(3) 0.152(2) 0.115(7) Uani 0.50 1 d PU H 2 B2 B 0.8682(5) 0.4572(5) 0.7124(4) 0.0646(17) Uani 1 1 d U . . F1A F 0.3490(10) 0.0764(9) 0.2783(10) 0.192(6) Uani 0.50 1 d PU G 1 F1B F 0.4895(17) 0.0945(13) 0.1546(14) 0.127(6) Uani 0.50 1 d PU H 2 F2A F 0.5062(14) 0.0642(13) 0.1498(14) 0.123(6) Uani 0.50 1 d PU G 1 F2B F 0.3367(8) 0.1174(6) 0.2150(7) 0.114(3) Uani 0.50 1 d PU H 2 F3A F 0.3364(12) 0.0712(10) 0.1495(11) 0.175(5) Uani 0.50 1 d PU G 1 F3B F 0.3908(7) 0.0680(6) 0.0850(5) 0.091(2) Uani 0.50 1 d PU H 2 F4A F 0.3923(17) -0.0383(14) 0.2094(15) 0.088(5) Uani 0.50 1 d PU G 1 F4B F 0.406(2) -0.0168(17) 0.1887(18) 0.111(6) Uani 0.50 1 d PU H 2 F5A F 0.959(2) 0.4420(15) 0.7247(18) 0.079(5) Uani 0.50 1 d PU I 1 F5B F 0.961(2) 0.4145(15) 0.7129(19) 0.094(7) Uani 0.50 1 d PU I . F6A F 0.8700(12) 0.5113(11) 0.6576(9) 0.160(7) Uani 0.50 1 d PU I 1 F6B F 0.8809(9) 0.5456(7) 0.6821(7) 0.076(3) Uani 0.50 1 d PU I 2 F7A F 0.8433(10) 0.3801(8) 0.7018(11) 0.162(5) Uani 0.50 1 d PU I 1 F7B F 0.8510(8) 0.4269(8) 0.6466(6) 0.100(3) Uani 0.50 1 d PU I 2 F8A F 0.7915(14) 0.4846(8) 0.7889(10) 0.094(5) Uani 0.50 1 d PU I 1 F8B F 0.7859(11) 0.4535(11) 0.7825(9) 0.123(6) Uani 0.50 1 d PU I 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 0.03021(15) 0.03009(17) 0.02413(14) -0.00719(11) -0.00686(11) -0.00088(11) Ag2 0.03872(16) 0.03129(17) 0.02510(15) 0.00266(11) -0.01202(12) -0.00731(12) P1 0.0324(5) 0.0230(5) 0.0184(4) -0.0018(3) -0.0057(4) -0.0009(4) P2 0.0306(5) 0.0232(5) 0.0200(4) -0.0023(3) -0.0062(4) -0.0024(4) P3 0.0381(5) 0.0238(5) 0.0217(4) -0.0010(4) -0.0096(4) -0.0013(4) P4 0.0306(5) 0.0249(5) 0.0214(4) -0.0010(3) -0.0074(4) -0.0035(4) N1 0.0347(16) 0.0226(16) 0.0188(14) -0.0051(11) -0.0050(12) -0.0011(13) N2 0.0349(16) 0.0269(17) 0.0215(14) 0.0011(12) -0.0085(12) -0.0030(13) N3 0.048(2) 0.052(3) 0.052(2) -0.0060(18) -0.0266(18) 0.0068(19) N4 0.048(2) 0.040(2) 0.044(2) -0.0081(16) -0.0163(17) -0.0075(17) N5 0.059(3) 0.074(3) 0.055(3) -0.004(2) -0.008(2) -0.013(2) S1 0.0402(5) 0.0314(6) 0.0346(5) -0.0109(4) -0.0074(4) 0.0022(4) S2A 0.061(2) 0.174(5) 0.0393(16) 0.012(2) -0.0240(15) -0.022(3) S2B 0.080(2) 0.072(2) 0.0376(14) 0.0122(14) -0.0175(14) 0.0207(17) C1 0.039(2) 0.0230(19) 0.0206(17) -0.0060(13) -0.0057(15) 0.0010(15) C2 0.047(2) 0.025(2) 0.0244(18) -0.0059(14) -0.0092(16) 0.0007(17) C3 0.048(2) 0.041(3) 0.0227(18) -0.0102(16) -0.0058(17) -0.0013(19) C4 0.046(2) 0.047(3) 0.054(3) -0.013(2) -0.013(2) -0.008(2) C5 0.043(2) 0.036(2) 0.0250(18) 0.0031(16) -0.0091(16) -0.0041(18) C7A 0.055(5) 0.062(6) 0.053(5) 0.006(4) -0.029(4) -0.002(4) C7B 0.048(4) 0.047(5) 0.038(4) 0.000(4) -0.021(3) 0.005(4) C8A 0.080(9) 0.143(15) 0.087(9) 0.009(9) -0.037(7) -0.031(9) C8B 0.114(10) 0.102(10) 0.050(6) -0.031(6) -0.049(7) 0.030(8) C9 0.039(2) 0.022(2) 0.0251(18) -0.0006(14) -0.0019(15) -0.0042(16) C10 0.055(3) 0.043(3) 0.025(2) 0.0019(17) -0.0020(18) -0.002(2) C11 0.070(3) 0.074(4) 0.029(2) 0.007(2) 0.008(2) -0.007(3) C12 0.055(3) 0.087(5) 0.049(3) 0.015(3) 0.021(3) 0.002(3) C13 0.038(2) 0.070(4) 0.063(3) 0.007(3) 0.000(2) 0.002(2) C14 0.041(2) 0.039(3) 0.036(2) 0.0006(18) -0.0021(18) -0.0049(19) C15 0.048(2) 0.037(2) 0.0201(17) -0.0059(15) -0.0114(16) 0.0084(18) C16 0.044(2) 0.052(3) 0.035(2) -0.0071(19) -0.0218(19) 0.006(2) C17 0.065(3) 0.094(5) 0.049(3) -0.021(3) -0.034(3) 0.016(3) C18 0.096(4) 0.084(5) 0.052(3) -0.025(3) -0.051(3) 0.049(4) C19 0.128(5) 0.044(3) 0.053(3) -0.008(2) -0.051(3) 0.032(3) C20 0.077(3) 0.037(3) 0.041(2) -0.0018(19) -0.028(2) 0.007(2) C21 0.0337(18) 0.027(2) 0.0240(17) -0.0032(14) -0.0117(15) -0.0032(15) C22 0.0341(19) 0.037(2) 0.0281(18) 0.0036(15) -0.0122(16) -0.0063(17) C23 0.045(2) 0.035(2) 0.035(2) 0.0064(17) -0.0166(18) -0.0059(18) C24 0.049(2) 0.039(3) 0.042(2) -0.0021(18) -0.026(2) -0.0027(19) C25 0.032(2) 0.046(3) 0.041(2) -0.0020(19) -0.0142(17) -0.0014(18) C26 0.0331(19) 0.038(2) 0.0301(19) -0.0008(16) -0.0070(16) -0.0066(17) C27 0.0372(19) 0.029(2) 0.0228(17) -0.0045(14) -0.0063(15) -0.0062(16) C28 0.040(2) 0.029(2) 0.034(2) -0.0050(16) -0.0089(17) -0.0028(17) C29 0.057(3) 0.031(2) 0.041(2) -0.0057(17) -0.015(2) -0.013(2) C30 0.054(3) 0.044(3) 0.055(3) -0.011(2) -0.026(2) -0.018(2) C31 0.046(2) 0.061(3) 0.060(3) -0.009(2) -0.031(2) -0.007(2) C32 0.038(2) 0.035(2) 0.045(2) -0.0058(18) -0.0160(18) -0.0010(18) C33 0.051(2) 0.020(2) 0.037(2) -0.0002(15) -0.0166(18) -0.0048(17) C34 0.066(3) 0.044(3) 0.043(2) 0.007(2) -0.021(2) -0.025(2) C35 0.081(4) 0.070(4) 0.065(3) 0.013(3) -0.028(3) -0.044(3) C36 0.091(4) 0.056(3) 0.082(4) 0.019(3) -0.055(3) -0.042(3) C37 0.107(4) 0.047(3) 0.066(3) 0.012(2) -0.058(3) -0.030(3) C38 0.075(3) 0.035(2) 0.039(2) 0.0029(18) -0.027(2) -0.019(2) C39 0.052(2) 0.034(2) 0.0226(18) -0.0041(15) -0.0121(17) 0.0080(19) C40 0.052(2) 0.045(3) 0.030(2) -0.0102(18) -0.0190(19) 0.011(2) C41 0.067(3) 0.078(4) 0.043(3) -0.020(2) -0.032(2) 0.027(3) C42 0.111(5) 0.060(4) 0.055(3) -0.022(3) -0.051(3) 0.050(3) C43 0.117(5) 0.037(3) 0.063(3) -0.012(2) -0.052(3) 0.021(3) C44 0.076(3) 0.032(2) 0.041(2) -0.0005(18) -0.025(2) 0.006(2) C45 0.0314(18) 0.028(2) 0.0241(17) -0.0016(14) -0.0048(14) -0.0035(15) C46 0.043(2) 0.039(2) 0.031(2) -0.0037(17) -0.0111(17) -0.0054(18) C47 0.050(2) 0.045(3) 0.0250(19) -0.0033(17) -0.0012(18) -0.009(2) C48 0.042(2) 0.042(3) 0.037(2) -0.0003(19) 0.0031(19) -0.009(2) C49 0.042(2) 0.044(3) 0.046(2) -0.0002(19) -0.0109(19) -0.019(2) C50 0.039(2) 0.038(2) 0.0294(19) 0.0001(16) -0.0107(16) -0.0058(18) C51 0.0317(18) 0.035(2) 0.0204(17) -0.0013(14) -0.0057(14) -0.0072(16) C52 0.037(2) 0.035(2) 0.032(2) -0.0037(16) -0.0055(16) -0.0049(17) C53 0.053(3) 0.031(2) 0.040(2) -0.0101(18) -0.0036(19) -0.0088(19) C54 0.059(3) 0.050(3) 0.041(2) -0.012(2) -0.013(2) -0.020(2) C55 0.043(2) 0.056(3) 0.045(2) 0.000(2) -0.014(2) -0.019(2) C56 0.036(2) 0.037(2) 0.035(2) -0.0031(17) -0.0078(17) -0.0041(17) C57 0.050(3) 0.044(3) 0.058(3) -0.009(2) -0.029(2) 0.003(2) C58 0.087(4) 0.060(4) 0.111(5) -0.007(3) -0.069(4) 0.016(3) C59 0.049(2) 0.040(3) 0.038(2) -0.0043(18) -0.0170(19) -0.005(2) C60 0.075(4) 0.093(5) 0.078(4) 0.005(3) -0.043(3) -0.039(3) C61 0.048(3) 0.049(3) 0.071(3) 0.001(3) -0.007(3) -0.016(2) C62 0.063(4) 0.104(6) 0.190(8) 0.034(6) -0.051(5) -0.021(4) B1A 0.067(10) 0.057(11) 0.144(17) -0.031(11) -0.061(11) 0.006(8) B1B 0.104(10) 0.118(11) 0.145(11) 0.005(9) -0.079(9) 0.001(9) B2 0.053(3) 0.088(5) 0.058(4) 0.008(3) -0.028(3) -0.012(3) F1A 0.132(8) 0.144(10) 0.237(12) -0.039(9) 0.005(9) -0.035(8) F1B 0.141(12) 0.138(12) 0.142(8) -0.042(8) -0.086(8) -0.035(9) F2A 0.071(6) 0.145(12) 0.160(10) 0.015(9) -0.060(6) 0.000(7) F2B 0.120(6) 0.081(6) 0.151(8) -0.058(6) -0.069(6) 0.030(5) F3A 0.168(10) 0.136(9) 0.242(11) 0.034(9) -0.118(9) 0.009(8) F3B 0.117(6) 0.092(5) 0.104(5) -0.014(5) -0.084(5) -0.006(5) F4A 0.073(6) 0.073(10) 0.128(11) -0.012(8) -0.050(7) -0.006(6) F4B 0.117(11) 0.083(11) 0.150(12) 0.004(9) -0.074(9) -0.010(8) F5A 0.067(8) 0.107(13) 0.081(8) 0.027(8) -0.045(6) -0.035(9) F5B 0.081(8) 0.104(13) 0.092(10) 0.029(9) -0.037(6) -0.002(9) F6A 0.132(10) 0.195(15) 0.113(9) 0.084(10) -0.040(7) 0.031(10) F6B 0.068(4) 0.071(5) 0.097(7) 0.003(4) -0.036(4) -0.025(4) F7A 0.154(9) 0.107(9) 0.277(14) -0.083(9) -0.129(10) -0.004(7) F7B 0.137(7) 0.100(7) 0.102(6) -0.005(5) -0.076(5) -0.047(6) F8A 0.121(10) 0.072(6) 0.078(7) -0.026(5) -0.029(6) 0.004(6) F8B 0.063(6) 0.211(15) 0.090(9) 0.078(10) -0.029(6) -0.052(9) _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 N3 2.307(4) . ? Ag1 P2 2.4307(9) 2_755 ? Ag1 P1 2.4430(9) . ? Ag1 Ag1 2.9776(5) 2_755 ? Ag2 N4 2.351(4) . ? Ag2 P3 2.4432(9) . ? Ag2 P4 2.4606(9) 2_666 ? Ag2 S1 2.9028(10) . ? Ag2 Ag2 3.1184(6) 2_666 ? P1 N1 1.710(3) . ? P1 C15 1.817(4) . ? P1 C9 1.820(3) . ? P2 N1 1.701(3) . ? P2 C21 1.816(4) . ? P2 C27 1.821(4) . ? P2 Ag1 2.4307(9) 2_755 ? P3 N2 1.709(3) . ? P3 C33 1.815(4) . ? P3 C39 1.818(4) . ? P4 N2 1.705(3) . ? P4 C51 1.813(4) . ? P4 C45 1.815(3) . ? P4 Ag2 2.4605(9) 2_666 ? N1 C1 1.491(4) . ? N2 C5 1.505(4) . ? N3 C57 1.128(5) . ? N4 C59 1.125(5) . ? N5 C61 1.125(7) . ? S1 C4 1.783(4) . ? S1 C3 1.818(4) . ? S2A C8A 1.749(13) . ? S2A C7A 1.825(13) . ? S2B C7B 1.817(12) . ? S2B C8B 1.877(13) . ? C1 C2 1.517(5) . ? C1 H1A 0.9700 . ? C1 H1B 0.9700 . ? C2 C3 1.532(5) . ? C2 H2A 0.9700 . ? C2 H2B 0.9700 . ? C3 H3A 0.9700 . ? C3 H3B 0.9700 . ? C4 H4A 0.9600 . ? C4 H4B 0.9600 . ? C4 H4C 0.9600 . ? C5 C6 1.499(6) . ? C5 H5A 0.9700 . ? C5 H5B 0.9700 . ? C6 C7A 1.536(14) . ? C6 C7B 1.575(12) . ? C6 H6A 0.9700 . ? C6 H6B 0.9700 . ? C7A H7A1 0.9700 . ? C7A H7A2 0.9700 . ? C7B H7B1 0.9700 . ? C7B H7B2 0.9700 . ? C8A H8A1 0.9600 . ? C8A H8A2 0.9600 . ? C8A H8A3 0.9600 . ? C8B H8B1 0.9600 . ? C8B H8B2 0.9600 . ? C8B H8B3 0.9600 . ? C9 C14 1.376(6) . ? C9 C10 1.401(5) . ? C10 C11 1.385(6) . ? C10 H10 0.9300 . ? C11 C12 1.345(8) . ? C11 H11 0.9300 . ? C12 C13 1.358(8) . ? C12 H12 0.9300 . ? C13 C14 1.411(6) . ? C13 H13 0.9300 . ? C14 H14 0.9300 . ? C15 C16 1.382(6) . ? C15 C20 1.388(6) . ? C16 C17 1.384(6) . ? C16 H16 0.9300 . ? C17 C18 1.378(8) . ? C17 H17 0.9300 . ? C18 C19 1.368(8) . ? C18 H18 0.9300 . ? C19 C20 1.382(7) . ? C19 H19 0.9300 . ? C20 H20 0.9300 . ? C21 C22 1.395(5) . ? C21 C26 1.395(5) . ? C22 C23 1.376(5) . ? C22 H22 0.9300 . ? C23 C24 1.392(6) . ? C23 H23 0.9300 . ? C24 C25 1.395(6) . ? C24 H24 0.9300 . ? C25 C26 1.383(6) . ? C25 H25 0.9300 . ? C26 H26 0.9300 . ? C27 C28 1.397(5) . ? C27 C32 1.408(5) . ? C28 C29 1.386(5) . ? C28 H28 0.9300 . ? C29 C30 1.359(6) . ? C29 H29 0.9300 . ? C30 C31 1.392(7) . ? C30 H30 0.9300 . ? C31 C32 1.375(6) . ? C31 H31 0.9300 . ? C32 H32 0.9300 . ? C33 C34 1.376(6) . ? C33 C38 1.390(5) . ? C34 C35 1.393(7) . ? C34 H34 0.9300 . ? C35 C36 1.367(7) . ? C35 H35 0.9300 . ? C36 C37 1.369(7) . ? C36 H36 0.9300 . ? C37 C38 1.375(6) . ? C37 H37 0.9300 . ? C38 H38 0.9300 . ? C39 C44 1.395(6) . ? C39 C40 1.403(6) . ? C40 C41 1.379(6) . ? C40 H40 0.9300 . ? C41 C42 1.387(8) . ? C41 H41 0.9300 . ? C42 C43 1.355(8) . ? C42 H42 0.9300 . ? C43 C44 1.368(7) . ? C43 H43 0.9300 . ? C44 H44 0.9300 . ? C45 C46 1.394(5) . ? C45 C50 1.395(5) . ? C46 C47 1.395(5) . ? C46 H46 0.9300 . ? C47 C48 1.379(6) . ? C47 H47 0.9300 . ? C48 C49 1.376(6) . ? C48 H48 0.9300 . ? C49 C50 1.381(5) . ? C49 H49 0.9300 . ? C50 H50 0.9300 . ? C51 C56 1.393(5) . ? C51 C52 1.402(5) . ? C52 C53 1.379(6) . ? C52 H52 0.9300 . ? C53 C54 1.385(6) . ? C53 H53 0.9300 . ? C54 C55 1.387(7) . ? C54 H54 0.9300 . ? C55 C56 1.380(6) . ? C55 H55 0.9300 . ? C56 H56 0.9300 . ? C57 C58 1.451(7) . ? C58 H58A 0.9600 . ? C58 H58B 0.9600 . ? C58 H58C 0.9600 . ? C59 C60 1.460(6) . ? C60 H60A 0.9600 . ? C60 H60B 0.9600 . ? C60 H60C 0.9600 . ? C61 C62 1.434(9) . ? C62 H62A 0.9600 . ? C62 H62B 0.9600 . ? C62 H62C 0.9600 . ? C63 C67B 1.411(13) . ? C63 C67A 1.485(13) . ? C63 C64 1.540(10) . ? C63 H63A 0.9700 . ? C63 H63B 0.9700 . ? C64 O1 1.180(14) . ? C64 O2 1.548(9) . ? C64 H64A 0.9700 . ? C64 H64B 0.9700 . ? O1 C66A 1.450(18) . ? O2 C66B 1.526(12) . ? C66A C67A 1.548(13) . ? C66A H66A 0.9700 . ? C66A H66B 0.9700 . ? C66B C67B 1.470(13) . ? C66B H66C 0.9700 . ? C66B H66D 0.9700 . ? C67A H67A 0.9700 . ? C67A H67B 0.9700 . ? C67B H67C 0.9700 . ? C67B H67D 0.9700 . ? B1A F3A 1.22(3) . ? B1A F4A 1.42(3) . ? B1A F2A 1.46(3) . ? B1A F1A 1.56(3) . ? B1B F1B 1.18(4) . ? B1B F3B 1.36(4) . ? B1B F4B 1.38(4) . ? B1B F2B 1.43(4) . ? B2 F6A 1.221(14) . ? B2 F8B 1.304(15) . ? B2 F7A 1.352(13) . ? B2 F5A 1.36(3) . ? B2 F5B 1.38(3) . ? B2 F8A 1.383(16) . ? B2 F7B 1.385(11) . ? B2 F6B 1.457(13) . ? 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 N3 Ag1 P2 114.42(9) . 2_755 ? N3 Ag1 P1 106.73(9) . . ? P2 Ag1 P1 138.80(3) 2_755 . ? N3 Ag1 Ag1 111.29(10) . 2_755 ? P2 Ag1 Ag1 86.71(2) 2_755 2_755 ? P1 Ag1 Ag1 80.34(2) . 2_755 ? N4 Ag2 P3 106.81(9) . . ? N4 Ag2 P4 114.09(9) . 2_666 ? P3 Ag2 P4 138.50(3) . 2_666 ? N4 Ag2 S1 85.18(9) . . ? P3 Ag2 S1 102.76(3) . . ? P4 Ag2 S1 87.66(3) 2_666 . ? N4 Ag2 Ag2 104.54(9) . 2_666 ? P3 Ag2 Ag2 77.95(2) . 2_666 ? P4 Ag2 Ag2 85.27(2) 2_666 2_666 ? S1 Ag2 Ag2 169.71(3) . 2_666 ? N1 P1 C15 108.68(18) . . ? N1 P1 C9 102.20(15) . . ? C15 P1 C9 104.45(17) . . ? N1 P1 Ag1 115.01(10) . . ? C15 P1 Ag1 110.87(12) . . ? C9 P1 Ag1 114.78(13) . . ? N1 P2 C21 106.05(15) . . ? N1 P2 C27 104.01(15) . . ? C21 P2 C27 104.07(17) . . ? N1 P2 Ag1 112.09(11) . 2_755 ? C21 P2 Ag1 114.82(11) . 2_755 ? C27 P2 Ag1 114.76(12) . 2_755 ? N2 P3 C33 107.87(16) . . ? N2 P3 C39 102.88(16) . . ? C33 P3 C39 103.48(19) . . ? N2 P3 Ag2 115.83(11) . . ? C33 P3 Ag2 113.99(13) . . ? C39 P3 Ag2 111.53(13) . . ? N2 P4 C51 107.61(16) . . ? N2 P4 C45 103.75(16) . . ? C51 P4 C45 105.31(16) . . ? N2 P4 Ag2 115.00(10) . 2_666 ? C51 P4 Ag2 112.68(12) . 2_666 ? C45 P4 Ag2 111.68(13) . 2_666 ? C1 N1 P2 119.5(2) . . ? C1 N1 P1 122.4(2) . . ? P2 N1 P1 117.90(16) . . ? C5 N2 P4 121.7(2) . . ? C5 N2 P3 120.3(2) . . ? P4 N2 P3 115.10(17) . . ? C57 N3 Ag1 173.7(4) . . ? C59 N4 Ag2 170.8(4) . . ? C4 S1 C3 99.9(2) . . ? C4 S1 Ag2 111.27(15) . . ? C3 S1 Ag2 115.44(12) . . ? C8A S2A C7A 103.4(7) . . ? C7B S2B C8B 103.2(6) . . ? N1 C1 C2 114.7(3) . . ? N1 C1 H1A 108.6 . . ? C2 C1 H1A 108.6 . . ? N1 C1 H1B 108.6 . . ? C2 C1 H1B 108.6 . . ? H1A C1 H1B 107.6 . . ? C1 C2 C3 110.3(3) . . ? C1 C2 H2A 109.6 . . ? C3 C2 H2A 109.6 . . ? C1 C2 H2B 109.6 . . ? C3 C2 H2B 109.6 . . ? H2A C2 H2B 108.1 . . ? C2 C3 S1 112.9(3) . . ? C2 C3 H3A 109.0 . . ? S1 C3 H3A 109.0 . . ? C2 C3 H3B 109.0 . . ? S1 C3 H3B 109.0 . . ? H3A C3 H3B 107.8 . . ? S1 C4 H4A 109.5 . . ? S1 C4 H4B 109.5 . . ? H4A C4 H4B 109.5 . . ? S1 C4 H4C 109.5 . . ? H4A C4 H4C 109.5 . . ? H4B C4 H4C 109.5 . . ? C6 C5 N2 113.7(3) . . ? C6 C5 H5A 108.8 . . ? N2 C5 H5A 108.8 . . ? C6 C5 H5B 108.8 . . ? N2 C5 H5B 108.8 . . ? H5A C5 H5B 107.7 . . ? C5 C6 C7A 114.2(6) . . ? C5 C6 C7B 109.4(6) . . ? C5 C6 H6A 109.8 . . ? C7A C6 H6A 90.8 . . ? C7B C6 H6A 109.8 . . ? C5 C6 H6B 109.8 . . ? C7A C6 H6B 121.8 . . ? C7B C6 H6B 109.8 . . ? H6A C6 H6B 108.2 . . ? C6 C7A S2A 113.3(8) . . ? C6 C7A H7A1 108.9 . . ? S2A C7A H7A1 108.9 . . ? C6 C7A H7A2 108.9 . . ? S2A C7A H7A2 108.9 . . ? H7A1 C7A H7A2 107.7 . . ? C6 C7B S2B 111.9(7) . . ? C6 C7B H7B1 109.2 . . ? S2B C7B H7B1 109.2 . . ? C6 C7B H7B2 109.2 . . ? S2B C7B H7B2 109.2 . . ? H7B1 C7B H7B2 107.9 . . ? S2A C8A H8A1 109.5 . . ? S2A C8A H8A2 109.5 . . ? H8A1 C8A H8A2 109.5 . . ? S2A C8A H8A3 109.5 . . ? H8A1 C8A H8A3 109.5 . . ? H8A2 C8A H8A3 109.5 . . ? C14 C9 C10 119.2(3) . . ? C14 C9 P1 118.3(3) . . ? C10 C9 P1 122.2(3) . . ? C11 C10 C9 119.1(5) . . ? C11 C10 H10 120.4 . . ? C9 C10 H10 120.4 . . ? C12 C11 C10 121.1(5) . . ? C12 C11 H11 119.4 . . ? C10 C11 H11 119.4 . . ? C11 C12 C13 121.3(4) . . ? C11 C12 H12 119.4 . . ? C13 C12 H12 119.4 . . ? C12 C13 C14 119.3(5) . . ? C12 C13 H13 120.3 . . ? C14 C13 H13 120.4 . . ? C9 C14 C13 119.9(4) . . ? C9 C14 H14 120.0 . . ? C13 C14 H14 120.0 . . ? C16 C15 C20 119.1(4) . . ? C16 C15 P1 124.5(3) . . ? C20 C15 P1 115.9(3) . . ? C15 C16 C17 120.6(5) . . ? C15 C16 H16 119.7 . . ? C17 C16 H16 119.7 . . ? C18 C17 C16 119.8(5) . . ? C18 C17 H17 120.1 . . ? C16 C17 H17 120.1 . . ? C19 C18 C17 120.0(5) . . ? C19 C18 H18 120.0 . . ? C17 C18 H18 120.0 . . ? C18 C19 C20 120.7(5) . . ? C18 C19 H19 119.7 . . ? C20 C19 H19 119.7 . . ? C19 C20 C15 119.9(5) . . ? C19 C20 H20 120.1 . . ? C15 C20 H20 120.1 . . ? C22 C21 C26 118.7(3) . . ? C22 C21 P2 118.7(3) . . ? C26 C21 P2 122.5(3) . . ? C23 C22 C21 121.1(4) . . ? C23 C22 H22 119.5 . . ? C21 C22 H22 119.5 . . ? C22 C23 C24 120.2(4) . . ? C22 C23 H23 119.9 . . ? C24 C23 H23 119.9 . . ? C23 C24 C25 119.0(4) . . ? C23 C24 H24 120.5 . . ? C25 C24 H24 120.5 . . ? C26 C25 C24 120.7(4) . . ? C26 C25 H25 119.6 . . ? C24 C25 H25 119.6 . . ? C25 C26 C21 120.2(4) . . ? C25 C26 H26 119.9 . . ? C21 C26 H26 119.9 . . ? C28 C27 C32 118.9(4) . . ? C28 C27 P2 122.8(3) . . ? C32 C27 P2 118.2(3) . . ? C29 C28 C27 119.7(4) . . ? C29 C28 H28 120.2 . . ? C27 C28 H28 120.2 . . ? C30 C29 C28 120.6(4) . . ? C30 C29 H29 119.7 . . ? C28 C29 H29 119.7 . . ? C29 C30 C31 121.0(4) . . ? C29 C30 H30 119.5 . . ? C31 C30 H30 119.5 . . ? C32 C31 C30 119.3(4) . . ? C32 C31 H31 120.4 . . ? C30 C31 H31 120.4 . . ? C31 C32 C27 120.5(4) . . ? C31 C32 H32 119.7 . . ? C27 C32 H32 119.7 . . ? C34 C33 C38 118.5(4) . . ? C34 C33 P3 123.8(3) . . ? C38 C33 P3 117.7(3) . . ? C33 C34 C35 120.7(4) . . ? C33 C34 H34 119.7 . . ? C35 C34 H34 119.7 . . ? C36 C35 C34 119.3(5) . . ? C36 C35 H35 120.3 . . ? C34 C35 H35 120.3 . . ? C37 C36 C35 121.0(5) . . ? C37 C36 H36 119.5 . . ? C35 C36 H36 119.5 . . ? C36 C37 C38 119.5(5) . . ? C36 C37 H37 120.2 . . ? C38 C37 H37 120.2 . . ? C37 C38 C33 121.0(4) . . ? C37 C38 H38 119.5 . . ? C33 C38 H38 119.5 . . ? C44 C39 C40 119.4(4) . . ? C44 C39 P3 123.2(4) . . ? C40 C39 P3 117.3(3) . . ? C41 C40 C39 119.4(5) . . ? C41 C40 H40 120.3 . . ? C39 C40 H40 120.3 . . ? C40 C41 C42 119.5(5) . . ? C40 C41 H41 120.3 . . ? C42 C41 H41 120.3 . . ? C43 C42 C41 121.3(5) . . ? C43 C42 H42 119.4 . . ? C41 C42 H42 119.4 . . ? C42 C43 C44 120.3(5) . . ? C42 C43 H43 119.8 . . ? C44 C43 H43 119.8 . . ? C43 C44 C39 120.0(5) . . ? C43 C44 H44 120.0 . . ? C39 C44 H44 120.0 . . ? C46 C45 C50 118.9(3) . . ? C46 C45 P4 124.1(3) . . ? C50 C45 P4 116.8(3) . . ? C45 C46 C47 119.7(4) . . ? C45 C46 H46 120.1 . . ? C47 C46 H46 120.1 . . ? C48 C47 C46 120.1(4) . . ? C48 C47 H47 120.0 . . ? C46 C47 H47 120.0 . . ? C49 C48 C47 120.8(4) . . ? C49 C48 H48 119.6 . . ? C47 C48 H48 119.6 . . ? C48 C49 C50 119.3(4) . . ? C48 C49 H49 120.3 . . ? C50 C49 H49 120.3 . . ? C49 C50 C45 121.1(4) . . ? C49 C50 H50 119.4 . . ? C45 C50 H50 119.4 . . ? C56 C51 C52 117.9(4) . . ? C56 C51 P4 122.6(3) . . ? C52 C51 P4 119.0(3) . . ? C53 C52 C51 120.6(4) . . ? C53 C52 H52 119.7 . . ? C51 C52 H52 119.7 . . ? C52 C53 C54 120.7(4) . . ? C52 C53 H53 119.6 . . ? C54 C53 H53 119.6 . . ? C53 C54 C55 119.2(4) . . ? C53 C54 H54 120.4 . . ? C55 C54 H54 120.4 . . ? C56 C55 C54 120.2(4) . . ? C56 C55 H55 119.9 . . ? C54 C55 H55 119.9 . . ? C55 C56 C51 121.3(4) . . ? C55 C56 H56 119.4 . . ? C51 C56 H56 119.4 . . ? N3 C57 C58 178.7(5) . . ? C57 C58 H58A 109.5 . . ? C57 C58 H58B 109.5 . . ? H58A C58 H58B 109.5 . . ? C57 C58 H58C 109.5 . . ? H58A C58 H58C 109.5 . . ? H58B C58 H58C 109.5 . . ? N4 C59 C60 178.8(5) . . ? C59 C60 H60A 109.5 . . ? C59 C60 H60B 109.5 . . ? H60A C60 H60B 109.5 . . ? C59 C60 H60C 109.5 . . ? H60A C60 H60C 109.5 . . ? H60B C60 H60C 109.5 . . ? N5 C61 C62 177.6(6) . . ? C61 C62 H62A 109.5 . . ? C61 C62 H62B 109.5 . . ? H62A C62 H62B 109.5 . . ? C61 C62 H62C 109.5 . . ? H62A C62 H62C 109.5 . . ? H62B C62 H62C 109.5 . . ? C67B C63 C64 110.0(10) . . ? C67A C63 C64 94.1(10) . . ? C67B C63 H63A 109.7 . . ? C67A C63 H63A 97.4 . . ? C64 C63 H63A 109.7 . . ? C67B C63 H63B 109.7 . . ? C67A C63 H63B 135.7 . . ? C64 C63 H63B 109.7 . . ? H63A C63 H63B 108.2 . . ? O1 C64 C63 105.2(10) . . ? O1 C64 O2 73.3(9) . . ? C63 C64 O2 94.7(7) . . ? C63 C64 H64A 112.8 . . ? O2 C64 H64A 112.8 . . ? O1 C64 H64B 140.5 . . ? C63 C64 H64B 112.8 . . ? O2 C64 H64B 112.8 . . ? H64A C64 H64B 110.3 . . ? C64 O1 C66A 113.6(13) . . ? C66B O2 C64 119.1(9) . . ? O1 C66A C67A 98.2(11) . . ? O1 C66A H66A 112.1 . . ? C67A C66A H66A 112.1 . . ? O1 C66A H66B 112.1 . . ? C67A C66A H66B 112.1 . . ? H66A C66A H66B 109.8 . . ? C67B C66B O2 92.2(11) . . ? C67B C66B H66C 113.3 . . ? O2 C66B H66C 113.3 . . ? C67B C66B H66D 113.3 . . ? O2 C66B H66D 113.3 . . ? H66C C66B H66D 110.6 . . ? C63 C67A C66A 104.1(11) . . ? C63 C67A H67A 110.9 . . ? C66A C67A H67A 110.9 . . ? C63 C67A H67B 110.9 . . ? C66A C67A H67B 110.9 . . ? H67A C67A H67B 109.0 . . ? C63 C67B C66B 118.0(13) . . ? C63 C67B H67C 107.8 . . ? C66B C67B H67C 107.8 . . ? C63 C67B H67D 107.8 . . ? C66B C67B H67D 107.8 . . ? H67C C67B H67D 107.1 . . ? F3A B1A F4A 109(2) . . ? F3A B1A F2A 125(3) . . ? F4A B1A F2A 107.8(19) . . ? F3A B1A F1A 112.3(19) . . ? F4A B1A F1A 90.2(19) . . ? F2A B1A F1A 106.8(18) . . ? F1B B1B F3B 126(3) . . ? F1B B1B F4B 115(3) . . ? F3B B1B F4B 108(3) . . ? F1B B1B F2B 97(3) . . ? F3B B1B F2B 106(3) . . ? F4B B1B F2B 102(3) . . ? F6A B2 F8B 121.9(12) . . ? F6A B2 F7A 115.2(12) . . ? F8B B2 F7A 81.5(11) . . ? F6A B2 F5A 113.5(15) . . ? F8B B2 F5A 112.5(15) . . ? F7A B2 F5A 107.4(12) . . ? F6A B2 F5B 119.5(15) . . ? F8B B2 F5B 116.1(15) . . ? F7A B2 F5B 87.8(12) . . ? F6A B2 F8A 109.9(12) . . ? F7A B2 F8A 104.0(10) . . ? F5A B2 F8A 105.8(15) . . ? F5B B2 F8A 117.4(16) . . ? F6A B2 F7B 66.3(9) . . ? F8B B2 F7B 110.2(10) . . ? F7A B2 F7B 49.1(7) . . ? F5A B2 F7B 125.9(13) . . ? F5B B2 F7B 108.5(13) . . ? F8A B2 F7B 125.7(10) . . ? F8B B2 F6B 111.6(11) . . ? F7A B2 F6B 147.3(10) . . ? F5A B2 F6B 95.2(12) . . ? F5B B2 F6B 110.4(12) . . ? F8A B2 F6B 91.6(9) . . ? F7B B2 F6B 98.5(7) . . ? _diffrn_measured_fraction_theta_max 0.998 _diffrn_reflns_theta_full 28.00 _diffrn_measured_fraction_theta_full 0.998 _refine_diff_density_max 1.567 _refine_diff_density_min -1.030 _refine_diff_density_rms 0.191 data_pbag130117 _database_code_depnum_ccdc_archive 'CCDC 925967' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'C56 H58 Ag2 B2 F8 N2 P4' _chemical_formula_sum 'C56 H58 Ag2 B2 F8 N2 P4' _chemical_formula_weight 1272.28 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' B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Ag Ag -0.8971 1.1015 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting Monoclinic _symmetry_space_group_name_H-M 'C 2/c' _symmetry_space_group_name_Hall '-C 2yc' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y, -z+1/2' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y, z-1/2' '-x+1/2, -y+1/2, -z' 'x+1/2, -y+1/2, z-1/2' _cell_length_a 24.3815(5) _cell_length_b 12.3048(5) _cell_length_c 22.7761(7) _cell_angle_alpha 90.00 _cell_angle_beta 109.652(2) _cell_angle_gamma 90.00 _cell_volume 6435.0(4) _cell_formula_units_Z 4 _cell_measurement_temperature 173(2) _cell_measurement_reflns_used 14042 _cell_measurement_theta_min 0.998 _cell_measurement_theta_max 27.485 _exptl_crystal_description prism _exptl_crystal_colour colorless _exptl_crystal_size_max 0.38 _exptl_crystal_size_mid 0.30 _exptl_crystal_size_min 0.22 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.313 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 2576 _exptl_absorpt_coefficient_mu 0.765 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.73991 _exptl_absorpt_correction_T_max 0.89525 _exptl_absorpt_process_details 'MULscanABS in PLATON (Spek, 2003)' _exptl_special_details ; ? ; _diffrn_ambient_temperature 173(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type KappaCCD _diffrn_measurement_method 'phi and omega scans' _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 19694 _diffrn_reflns_av_R_equivalents 0.0512 _diffrn_reflns_av_sigmaI/netI 0.0558 _diffrn_reflns_limit_h_min -30 _diffrn_reflns_limit_h_max 31 _diffrn_reflns_limit_k_min -14 _diffrn_reflns_limit_k_max 15 _diffrn_reflns_limit_l_min -19 _diffrn_reflns_limit_l_max 29 _diffrn_reflns_theta_min 1.77 _diffrn_reflns_theta_max 27.45 _reflns_number_total 7348 _reflns_number_gt 5305 _reflns_threshold_expression I>2\s(I) _computing_data_collection 'Collect (Nonius B.V., 1998)' _computing_cell_refinement 'Denzo (Nonius B.V., 1998)' _computing_data_reduction 'Denzo (Nonius B.V., 1998)' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1997)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'PLATON 98 (Spek, 1998)' _computing_publication_material 'SHELXL-97 (Sheldrick, 1997)' _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^ > 2\s(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^)+(0.0994P)^2^+33.8271P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment constr _refine_ls_extinction_method SHELXL _refine_ls_extinction_coef 0.0035(3) _refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^ _refine_ls_number_reflns 7348 _refine_ls_number_parameters 324 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0961 _refine_ls_R_factor_gt 0.0729 _refine_ls_wR_factor_ref 0.2123 _refine_ls_wR_factor_gt 0.1996 _refine_ls_goodness_of_fit_ref 1.074 _refine_ls_restrained_S_all 1.074 _refine_ls_shift/su_max 0.001 _refine_ls_shift/su_mean 0.000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group C1 C 0.6798(2) -0.0418(5) 0.0565(3) 0.0445(12) Uani 1 1 d . . . C2 C 0.7066(3) -0.0245(6) 0.1200(3) 0.0561(15) Uani 1 1 d . . . H2 H 0.7317 0.0362 0.1339 0.067 Uiso 1 1 calc R . . C3 C 0.6973(4) -0.0934(8) 0.1631(3) 0.080(3) Uani 1 1 d . . . H3 H 0.7162 -0.0810 0.2064 0.096 Uiso 1 1 calc R . . C4 C 0.6595(5) -0.1828(8) 0.1427(5) 0.095(3) Uani 1 1 d . . . H4 H 0.6520 -0.2291 0.1726 0.114 Uiso 1 1 calc R . . C5 C 0.6330(4) -0.2044(7) 0.0797(5) 0.082(2) Uani 1 1 d . . . H5 H 0.6085 -0.2659 0.0660 0.098 Uiso 1 1 calc R . . C6 C 0.6434(3) -0.1328(5) 0.0374(3) 0.0570(16) Uani 1 1 d . . . H6 H 0.6253 -0.1460 -0.0059 0.068 Uiso 1 1 calc R . . C7 C 0.6893(2) -0.0205(4) -0.0663(2) 0.0395(11) Uani 1 1 d . . . C8 C 0.6730(2) 0.0303(5) -0.1236(3) 0.0483(13) Uani 1 1 d . . . H8 H 0.6572 0.1017 -0.1286 0.058 Uiso 1 1 calc R . . C9 C 0.6801(3) -0.0249(7) -0.1744(3) 0.0607(17) Uani 1 1 d . . . H9 H 0.6673 0.0087 -0.2143 0.073 Uiso 1 1 calc R . . C10 C 0.7044(3) -0.1233(7) -0.1683(4) 0.070(2) Uani 1 1 d . . . H10 H 0.7099 -0.1578 -0.2033 0.084 Uiso 1 1 calc R . . C11 C 0.7215(3) -0.1751(7) -0.1112(4) 0.069(2) Uani 1 1 d . . . H11 H 0.7382 -0.2457 -0.1069 0.083 Uiso 1 1 calc R . . C12 C 0.7144(3) -0.1238(6) -0.0608(3) 0.0560(15) Uani 1 1 d . . . H12 H 0.7267 -0.1592 -0.0215 0.067 Uiso 1 1 calc R . . C13 C 0.5699(2) 0.0846(5) -0.0320(3) 0.0468(13) Uani 1 1 d . . . H13A H 0.5730 0.0245 -0.0022 0.056 Uiso 1 1 calc R . . H13B H 0.5435 0.1400 -0.0246 0.056 Uiso 1 1 calc R . . C14 C 0.5430(3) 0.0412(6) -0.0971(3) 0.0636(18) Uani 1 1 d . . . H14A H 0.5451 0.0978 -0.1272 0.076 Uiso 1 1 calc R . . H14B H 0.5659 -0.0221 -0.1025 0.076 Uiso 1 1 calc R . . C15 C 0.4811(3) 0.0075(8) -0.1118(4) 0.081(2) Uani 1 1 d . . . H15A H 0.4592 0.0666 -0.1000 0.097 Uiso 1 1 calc R . . H15B H 0.4793 -0.0576 -0.0870 0.097 Uiso 1 1 calc R . . C16 C 0.4528(4) -0.0179(11) -0.1806(4) 0.118(4) Uani 1 1 d . . . H16A H 0.4589 0.0430 -0.2054 0.178 Uiso 1 1 calc R . . H16B H 0.4109 -0.0292 -0.1899 0.178 Uiso 1 1 calc R . . H16C H 0.4702 -0.0839 -0.1908 0.178 Uiso 1 1 calc R . . C17 C 0.6438(2) 0.3079(5) 0.0684(3) 0.0447(13) Uani 1 1 d . . . C18 C 0.6671(3) 0.4085(6) 0.0905(3) 0.0559(15) Uani 1 1 d . . . H18 H 0.6804 0.4542 0.0645 0.067 Uiso 1 1 calc R . . C19 C 0.6716(3) 0.4445(6) 0.1499(3) 0.0596(17) Uani 1 1 d . . . H19 H 0.6867 0.5145 0.1641 0.071 Uiso 1 1 calc R . . C20 C 0.6534(3) 0.3756(7) 0.1878(3) 0.066(2) Uani 1 1 d . . . H20 H 0.6568 0.3976 0.2288 0.080 Uiso 1 1 calc R . . C21 C 0.6307(4) 0.2761(7) 0.1664(3) 0.076(2) Uani 1 1 d . . . H21 H 0.6175 0.2304 0.1925 0.091 Uiso 1 1 calc R . . C22 C 0.6265(3) 0.2406(7) 0.1073(3) 0.0656(18) Uani 1 1 d . . . H22 H 0.6117 0.1702 0.0936 0.079 Uiso 1 1 calc R . . C23 C 0.5691(2) 0.3267(4) -0.0593(3) 0.0431(12) Uani 1 1 d . . . C24 C 0.5287(2) 0.3704(5) -0.0349(3) 0.0498(14) Uani 1 1 d . . . H24 H 0.5374 0.3744 0.0089 0.060 Uiso 1 1 calc R . . C25 C 0.4758(3) 0.4081(5) -0.0746(3) 0.0580(16) Uani 1 1 d . . . H25 H 0.4484 0.4373 -0.0576 0.070 Uiso 1 1 calc R . . C26 C 0.4622(3) 0.4042(9) -0.1379(3) 0.0841(19) Uani 1 1 d . . . H26 H 0.4261 0.4321 -0.1646 0.101 Uiso 1 1 calc R . . C27 C 0.5013(3) 0.3595(8) -0.1621(4) 0.0841(19) Uani 1 1 d . . . H27 H 0.4915 0.3524 -0.2059 0.101 Uiso 1 1 calc R . . C28 C 0.5560(3) 0.3239(7) -0.1224(3) 0.070(2) Uani 1 1 d . . . H28 H 0.5839 0.2978 -0.1397 0.084 Uiso 1 1 calc R . . B1 B 0.8278(4) 0.1713(9) 0.2022(4) 0.073(3) Uani 1 1 d . . . N1 N 0.62917(19) 0.1345(4) -0.0187(2) 0.0392(10) Uani 1 1 d . . . F1 F 0.7906(5) 0.2143(13) 0.1475(6) 0.0995(16) Uani 0.55 1 d P A 1 F2 F 0.8750(12) 0.2316(19) 0.2329(7) 0.0995(16) Uani 0.55 1 d P A 1 F3 F 0.8048(6) 0.1328(18) 0.2405(6) 0.0995(16) Uani 0.55 1 d P A 1 F4 F 0.8414(5) 0.0743(10) 0.1677(4) 0.0995(16) Uani 0.55 1 d P A 1 F1B F 0.8089(7) 0.1910(17) 0.1443(8) 0.0995(16) Uani 0.45 1 d P A 2 F2B F 0.8732(15) 0.249(2) 0.2250(9) 0.0995(16) Uani 0.45 1 d P A 2 F3B F 0.7903(8) 0.143(2) 0.2321(8) 0.0995(16) Uani 0.45 1 d P A 2 F4B F 0.8649(6) 0.0681(12) 0.2067(5) 0.0995(16) Uani 0.45 1 d P A 2 Ag1 Ag 0.779230(18) 0.15702(4) 0.03540(2) 0.0491(2) Uani 1 1 d . . . P1 P 0.68973(6) 0.05507(12) 0.00201(6) 0.0379(3) Uani 1 1 d . A . P2 P 0.63894(6) 0.27173(12) -0.01065(6) 0.0405(3) Uani 1 1 d . . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 C1 0.045(3) 0.045(3) 0.046(3) 0.002(2) 0.018(2) -0.005(2) C2 0.061(4) 0.063(4) 0.047(3) 0.005(3) 0.021(3) 0.010(3) C3 0.100(6) 0.097(6) 0.055(4) 0.028(4) 0.044(4) 0.041(5) C4 0.113(7) 0.090(7) 0.114(8) 0.059(6) 0.080(6) 0.028(6) C5 0.086(5) 0.069(5) 0.105(7) 0.035(5) 0.052(5) -0.003(4) C6 0.058(4) 0.047(4) 0.070(4) 0.013(3) 0.027(3) -0.009(3) C7 0.039(3) 0.038(3) 0.043(3) 0.000(2) 0.016(2) 0.000(2) C8 0.047(3) 0.058(4) 0.042(3) 0.001(3) 0.017(2) -0.006(3) C9 0.059(4) 0.081(5) 0.045(3) -0.008(3) 0.020(3) -0.016(4) C10 0.068(4) 0.085(6) 0.065(4) -0.034(4) 0.033(4) -0.015(4) C11 0.076(5) 0.068(5) 0.069(5) -0.022(4) 0.030(4) 0.000(4) C12 0.058(4) 0.054(4) 0.052(3) -0.004(3) 0.015(3) 0.006(3) C13 0.040(3) 0.048(3) 0.055(3) -0.001(3) 0.019(2) -0.009(3) C14 0.047(3) 0.069(5) 0.071(4) -0.013(4) 0.015(3) -0.021(3) C15 0.050(4) 0.097(6) 0.090(5) -0.006(5) 0.018(4) -0.027(4) C16 0.078(6) 0.156(11) 0.089(6) 0.014(7) -0.015(5) -0.047(7) C17 0.039(3) 0.053(3) 0.041(3) -0.005(3) 0.013(2) 0.003(2) C18 0.050(3) 0.061(4) 0.060(4) -0.009(3) 0.023(3) -0.014(3) C19 0.045(3) 0.069(4) 0.064(4) -0.024(3) 0.018(3) -0.006(3) C20 0.058(4) 0.092(6) 0.046(3) -0.015(4) 0.013(3) 0.012(4) C21 0.100(6) 0.082(6) 0.052(4) -0.004(4) 0.034(4) -0.012(5) C22 0.069(4) 0.081(5) 0.050(3) -0.006(3) 0.024(3) -0.009(4) C23 0.039(3) 0.039(3) 0.049(3) -0.002(2) 0.012(2) -0.006(2) C24 0.041(3) 0.056(4) 0.052(3) -0.016(3) 0.015(2) -0.002(3) C25 0.049(3) 0.049(4) 0.077(4) -0.009(3) 0.021(3) -0.004(3) C26 0.055(3) 0.135(6) 0.058(3) 0.015(3) 0.012(2) 0.019(3) C27 0.055(3) 0.135(6) 0.058(3) 0.015(3) 0.012(2) 0.019(3) C28 0.056(4) 0.107(6) 0.053(4) 0.006(4) 0.024(3) 0.016(4) B1 0.084(6) 0.093(7) 0.043(4) -0.001(4) 0.021(4) -0.017(5) N1 0.037(2) 0.035(2) 0.047(2) -0.0022(19) 0.0168(19) -0.0064(18) F1 0.115(3) 0.127(4) 0.053(2) 0.002(2) 0.025(2) -0.034(3) F2 0.115(3) 0.127(4) 0.053(2) 0.002(2) 0.025(2) -0.034(3) F3 0.115(3) 0.127(4) 0.053(2) 0.002(2) 0.025(2) -0.034(3) F4 0.115(3) 0.127(4) 0.053(2) 0.002(2) 0.025(2) -0.034(3) F1B 0.115(3) 0.127(4) 0.053(2) 0.002(2) 0.025(2) -0.034(3) F2B 0.115(3) 0.127(4) 0.053(2) 0.002(2) 0.025(2) -0.034(3) F3B 0.115(3) 0.127(4) 0.053(2) 0.002(2) 0.025(2) -0.034(3) F4B 0.115(3) 0.127(4) 0.053(2) 0.002(2) 0.025(2) -0.034(3) Ag1 0.0396(3) 0.0567(3) 0.0524(3) -0.0016(2) 0.0172(2) -0.0117(2) P1 0.0388(7) 0.0393(7) 0.0370(7) -0.0017(6) 0.0147(5) -0.0082(6) P2 0.0354(7) 0.0449(8) 0.0429(7) -0.0040(6) 0.0154(6) -0.0054(6) _geom_special_details ; All s.u.'s (except the s.u. in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell s.u.'s are taken into account individually in the estimation of s.u.'s in distances, angles and torsion angles; correlations between s.u.'s in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell s.u.'s is used for estimating s.u.'s 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 C1 C2 1.389(8) . ? C1 C6 1.403(8) . ? C1 P1 1.795(6) . ? C2 C3 1.373(10) . ? C2 H2 0.9500 . ? C3 C4 1.410(14) . ? C3 H3 0.9500 . ? C4 C5 1.386(14) . ? C4 H4 0.9500 . ? C5 C6 1.390(9) . ? C5 H5 0.9500 . ? C6 H6 0.9500 . ? C7 C8 1.381(8) . ? C7 C12 1.398(8) . ? C7 P1 1.809(5) . ? C8 C9 1.402(9) . ? C8 H8 0.9500 . ? C9 C10 1.335(11) . ? C9 H9 0.9500 . ? C10 C11 1.381(12) . ? C10 H10 0.9500 . ? C11 C12 1.372(9) . ? C11 H11 0.9500 . ? C12 H12 0.9500 . ? C13 C14 1.503(9) . ? C13 N1 1.505(7) . ? C13 H13A 0.9900 . ? C13 H13B 0.9900 . ? C14 C15 1.491(9) . ? C14 H14A 0.9900 . ? C14 H14B 0.9900 . ? C15 C16 1.516(12) . ? C15 H15A 0.9900 . ? C15 H15B 0.9900 . ? C16 H16A 0.9800 . ? C16 H16B 0.9800 . ? C16 H16C 0.9800 . ? C17 C22 1.378(9) . ? C17 C18 1.383(9) . ? C17 P2 1.820(6) . ? C18 C19 1.392(9) . ? C18 H18 0.9500 . ? C19 C20 1.383(11) . ? C19 H19 0.9500 . ? C20 C21 1.364(11) . ? C20 H20 0.9500 . ? C21 C22 1.387(10) . ? C21 H21 0.9500 . ? C22 H22 0.9500 . ? C23 C28 1.365(9) . ? C23 C24 1.392(8) . ? C23 P2 1.821(6) . ? C24 C25 1.382(9) . ? C24 H24 0.9500 . ? C25 C26 1.366(10) . ? C25 H25 0.9500 . ? C26 C27 1.366(11) . ? C26 H26 0.9500 . ? C27 C28 1.404(10) . ? C27 H27 0.9500 . ? C28 H28 0.9500 . ? B1 F1B 1.265(19) . ? B1 F3 1.28(2) . ? B1 F2 1.35(2) . ? B1 F3B 1.36(2) . ? B1 F1 1.376(17) . ? B1 F2B 1.42(3) . ? B1 F4 1.525(15) . ? B1 F4B 1.543(17) . ? N1 P1 1.700(5) . ? N1 P2 1.706(5) . ? F1 Ag1 2.572(12) . ? F1B Ag1 2.376(15) . ? Ag1 P1 2.4077(14) . ? Ag1 P2 2.4133(14) 7_655 ? Ag1 Ag1 2.8848(10) 7_655 ? P2 Ag1 2.4133(14) 7_655 ? 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 C2 C1 C6 118.1(6) . . ? C2 C1 P1 119.5(5) . . ? C6 C1 P1 122.3(5) . . ? C3 C2 C1 121.1(7) . . ? C3 C2 H2 119.5 . . ? C1 C2 H2 119.5 . . ? C2 C3 C4 119.6(8) . . ? C2 C3 H3 120.2 . . ? C4 C3 H3 120.2 . . ? C5 C4 C3 121.0(7) . . ? C5 C4 H4 119.5 . . ? C3 C4 H4 119.5 . . ? C4 C5 C6 117.8(8) . . ? C4 C5 H5 121.1 . . ? C6 C5 H5 121.1 . . ? C5 C6 C1 122.3(7) . . ? C5 C6 H6 118.8 . . ? C1 C6 H6 118.8 . . ? C8 C7 C12 118.3(5) . . ? C8 C7 P1 119.8(4) . . ? C12 C7 P1 121.0(4) . . ? C7 C8 C9 119.0(6) . . ? C7 C8 H8 120.5 . . ? C9 C8 H8 120.5 . . ? C10 C9 C8 121.8(7) . . ? C10 C9 H9 119.1 . . ? C8 C9 H9 119.1 . . ? C9 C10 C11 120.0(7) . . ? C9 C10 H10 120.0 . . ? C11 C10 H10 120.0 . . ? C12 C11 C10 119.5(7) . . ? C12 C11 H11 120.3 . . ? C10 C11 H11 120.3 . . ? C11 C12 C7 121.3(7) . . ? C11 C12 H12 119.3 . . ? C7 C12 H12 119.3 . . ? C14 C13 N1 114.5(5) . . ? C14 C13 H13A 108.6 . . ? N1 C13 H13A 108.6 . . ? C14 C13 H13B 108.6 . . ? N1 C13 H13B 108.6 . . ? H13A C13 H13B 107.6 . . ? C15 C14 C13 113.1(6) . . ? C15 C14 H14A 109.0 . . ? C13 C14 H14A 109.0 . . ? C15 C14 H14B 109.0 . . ? C13 C14 H14B 109.0 . . ? H14A C14 H14B 107.8 . . ? C14 C15 C16 111.3(7) . . ? C14 C15 H15A 109.4 . . ? C16 C15 H15A 109.4 . . ? C14 C15 H15B 109.4 . . ? C16 C15 H15B 109.4 . . ? H15A C15 H15B 108.0 . . ? C15 C16 H16A 109.5 . . ? C15 C16 H16B 109.5 . . ? H16A C16 H16B 109.5 . . ? C15 C16 H16C 109.5 . . ? H16A C16 H16C 109.5 . . ? H16B C16 H16C 109.5 . . ? C22 C17 C18 118.8(6) . . ? C22 C17 P2 123.8(5) . . ? C18 C17 P2 117.5(5) . . ? C17 C18 C19 121.8(6) . . ? C17 C18 H18 119.1 . . ? C19 C18 H18 119.1 . . ? C20 C19 C18 118.3(7) . . ? C20 C19 H19 120.9 . . ? C18 C19 H19 120.9 . . ? C21 C20 C19 120.3(6) . . ? C21 C20 H20 119.8 . . ? C19 C20 H20 119.8 . . ? C20 C21 C22 121.2(7) . . ? C20 C21 H21 119.4 . . ? C22 C21 H21 119.4 . . ? C17 C22 C21 119.7(7) . . ? C17 C22 H22 120.2 . . ? C21 C22 H22 120.2 . . ? C28 C23 C24 118.9(6) . . ? C28 C23 P2 118.2(5) . . ? C24 C23 P2 122.9(5) . . ? C25 C24 C23 119.9(6) . . ? C25 C24 H24 120.1 . . ? C23 C24 H24 120.1 . . ? C26 C25 C24 121.4(6) . . ? C26 C25 H25 119.3 . . ? C24 C25 H25 119.3 . . ? C27 C26 C25 119.0(7) . . ? C27 C26 H26 120.5 . . ? C25 C26 H26 120.5 . . ? C26 C27 C28 120.4(7) . . ? C26 C27 H27 119.8 . . ? C28 C27 H27 119.8 . . ? C23 C28 C27 120.3(7) . . ? C23 C28 H28 119.8 . . ? C27 C28 H28 119.8 . . ? F1B B1 F3 134.0(12) . . ? F1B B1 F2 112.5(12) . . ? F3 B1 F2 110.1(11) . . ? F1B B1 F3B 120.2(12) . . ? F2 B1 F3B 118.9(12) . . ? F3 B1 F1 117.1(11) . . ? F2 B1 F1 116.4(11) . . ? F3B B1 F1 101.8(11) . . ? F1B B1 F2B 102.6(12) . . ? F3 B1 F2B 117.8(12) . . ? F3B B1 F2B 124.4(17) . . ? F1 B1 F2B 105.6(13) . . ? F1B B1 F4 71.3(10) . . ? F3 B1 F4 106.4(12) . . ? F2 B1 F4 113.7(15) . . ? F3B B1 F4 110.7(14) . . ? F1 B1 F4 91.5(8) . . ? F2B B1 F4 115.8(17) . . ? F1B B1 F4B 103.2(11) . . ? F3 B1 F4B 91.7(12) . . ? F2 B1 F4B 92.2(14) . . ? F3B B1 F4B 103.4(14) . . ? F1 B1 F4B 124.8(9) . . ? F2B B1 F4B 99.1(17) . . ? C13 N1 P1 120.4(4) . . ? C13 N1 P2 121.0(4) . . ? P1 N1 P2 117.5(3) . . ? B1 F1 Ag1 127.7(9) . . ? B1 F1B Ag1 158.5(15) . . ? F1B Ag1 P1 110.3(4) . . ? F1B Ag1 P2 101.2(4) . 7_655 ? P1 Ag1 P2 148.00(5) . 7_655 ? F1B Ag1 F1 12.1(6) . . ? P1 Ag1 F1 103.9(3) . . ? P2 Ag1 F1 108.1(3) 7_655 . ? F1B Ag1 Ag1 111.3(5) . 7_655 ? P1 Ag1 Ag1 90.67(4) . 7_655 ? P2 Ag1 Ag1 82.71(4) 7_655 7_655 ? F1 Ag1 Ag1 101.9(4) . 7_655 ? N1 P1 C1 105.5(2) . . ? N1 P1 C7 107.6(2) . . ? C1 P1 C7 106.8(3) . . ? N1 P1 Ag1 113.47(16) . . ? C1 P1 Ag1 116.52(19) . . ? C7 P1 Ag1 106.41(17) . . ? N1 P2 C17 108.0(3) . . ? N1 P2 C23 103.5(2) . . ? C17 P2 C23 104.4(3) . . ? N1 P2 Ag1 115.50(16) . 7_655 ? C17 P2 Ag1 110.98(19) . 7_655 ? C23 P2 Ag1 113.60(19) . 7_655 ? loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag C6 C1 C2 C3 -0.8(9) . . . . ? P1 C1 C2 C3 176.2(5) . . . . ? C1 C2 C3 C4 -0.6(11) . . . . ? C2 C3 C4 C5 2.1(13) . . . . ? C3 C4 C5 C6 -2.1(13) . . . . ? C4 C5 C6 C1 0.6(12) . . . . ? C2 C1 C6 C5 0.9(10) . . . . ? P1 C1 C6 C5 -176.1(6) . . . . ? C12 C7 C8 C9 2.4(8) . . . . ? P1 C7 C8 C9 171.7(4) . . . . ? C7 C8 C9 C10 -2.8(9) . . . . ? C8 C9 C10 C11 2.1(11) . . . . ? C9 C10 C11 C12 -1.1(11) . . . . ? C10 C11 C12 C7 0.8(11) . . . . ? C8 C7 C12 C11 -1.5(9) . . . . ? P1 C7 C12 C11 -170.7(5) . . . . ? N1 C13 C14 C15 -171.4(6) . . . . ? C13 C14 C15 C16 170.6(8) . . . . ? C22 C17 C18 C19 -2.2(10) . . . . ? P2 C17 C18 C19 178.7(5) . . . . ? C17 C18 C19 C20 1.7(10) . . . . ? C18 C19 C20 C21 -1.4(10) . . . . ? C19 C20 C21 C22 1.6(12) . . . . ? C18 C17 C22 C21 2.3(10) . . . . ? P2 C17 C22 C21 -178.6(6) . . . . ? C20 C21 C22 C17 -2.0(12) . . . . ? C28 C23 C24 C25 1.3(10) . . . . ? P2 C23 C24 C25 -178.3(5) . . . . ? C23 C24 C25 C26 -0.5(11) . . . . ? C24 C25 C26 C27 1.7(14) . . . . ? C25 C26 C27 C28 -3.6(15) . . . . ? C24 C23 C28 C27 -3.2(11) . . . . ? P2 C23 C28 C27 176.3(7) . . . . ? C26 C27 C28 C23 4.5(15) . . . . ? C14 C13 N1 P1 -83.4(6) . . . . ? C14 C13 N1 P2 108.2(6) . . . . ? F1B B1 F1 Ag1 19(3) . . . . ? F3 B1 F1 Ag1 -122.0(15) . . . . ? F2 B1 F1 Ag1 104.8(16) . . . . ? F3B B1 F1 Ag1 -124.2(14) . . . . ? F2B B1 F1 Ag1 105(2) . . . . ? F4 B1 F1 Ag1 -12.6(11) . . . . ? F4B B1 F1 Ag1 -8.6(16) . . . . ? F3 B1 F1B Ag1 -80(4) . . . . ? F2 B1 F1B Ag1 124(3) . . . . ? F3B B1 F1B Ag1 -88(3) . . . . ? F1 B1 F1B Ag1 -131(5) . . . . ? F2B B1 F1B Ag1 129(3) . . . . ? F4 B1 F1B Ag1 16(3) . . . . ? F4B B1 F1B Ag1 26(3) . . . . ? B1 F1B Ag1 P1 69(3) . . . . ? B1 F1B Ag1 P2 -105(3) . . . 7_655 ? B1 F1B Ag1 F1 129(6) . . . . ? B1 F1B Ag1 Ag1 168(3) . . . 7_655 ? B1 F1 Ag1 F1B -19(3) . . . . ? B1 F1 Ag1 P1 104.3(11) . . . . ? B1 F1 Ag1 P2 -75.9(11) . . . 7_655 ? B1 F1 Ag1 Ag1 -162.0(10) . . . 7_655 ? C13 N1 P1 C1 -42.6(5) . . . . ? P2 N1 P1 C1 126.2(3) . . . . ? C13 N1 P1 C7 71.2(4) . . . . ? P2 N1 P1 C7 -119.9(3) . . . . ? C13 N1 P1 Ag1 -171.3(3) . . . . ? P2 N1 P1 Ag1 -2.5(3) . . . . ? C2 C1 P1 N1 -98.9(5) . . . . ? C6 C1 P1 N1 78.0(6) . . . . ? C2 C1 P1 C7 146.7(5) . . . . ? C6 C1 P1 C7 -36.3(6) . . . . ? C2 C1 P1 Ag1 28.0(6) . . . . ? C6 C1 P1 Ag1 -155.1(5) . . . . ? C8 C7 P1 N1 41.3(5) . . . . ? C12 C7 P1 N1 -149.6(5) . . . . ? C8 C7 P1 C1 154.3(4) . . . . ? C12 C7 P1 C1 -36.7(5) . . . . ? C8 C7 P1 Ag1 -80.6(4) . . . . ? C12 C7 P1 Ag1 88.4(5) . . . . ? F1B Ag1 P1 N1 88.8(6) . . . . ? P2 Ag1 P1 N1 -101.6(2) 7_655 . . . ? F1 Ag1 P1 N1 78.1(4) . . . . ? Ag1 Ag1 P1 N1 -24.30(18) 7_655 . . . ? F1B Ag1 P1 C1 -34.0(6) . . . . ? P2 Ag1 P1 C1 135.6(2) 7_655 . . . ? F1 Ag1 P1 C1 -44.7(4) . . . . ? Ag1 Ag1 P1 C1 -147.1(2) 7_655 . . . ? F1B Ag1 P1 C7 -153.0(6) . . . . ? P2 Ag1 P1 C7 16.6(2) 7_655 . . . ? F1 Ag1 P1 C7 -163.7(4) . . . . ? Ag1 Ag1 P1 C7 93.87(19) 7_655 . . . ? C13 N1 P2 C17 81.4(5) . . . . ? P1 N1 P2 C17 -87.3(3) . . . . ? C13 N1 P2 C23 -28.9(5) . . . . ? P1 N1 P2 C23 162.4(3) . . . . ? C13 N1 P2 Ag1 -153.7(4) . . . 7_655 ? P1 N1 P2 Ag1 37.6(3) . . . 7_655 ? C22 C17 P2 N1 -16.1(6) . . . . ? C18 C17 P2 N1 163.0(5) . . . . ? C22 C17 P2 C23 93.6(6) . . . . ? C18 C17 P2 C23 -87.3(5) . . . . ? C22 C17 P2 Ag1 -143.7(5) . . . 7_655 ? C18 C17 P2 Ag1 35.4(5) . . . 7_655 ? C28 C23 P2 N1 -74.9(6) . . . . ? C24 C23 P2 N1 104.7(5) . . . . ? C28 C23 P2 C17 172.2(6) . . . . ? C24 C23 P2 C17 -8.3(6) . . . . ? C28 C23 P2 Ag1 51.2(6) . . . 7_655 ? C24 C23 P2 Ag1 -129.3(5) . . . 7_655 ? _diffrn_measured_fraction_theta_max 0.999 _diffrn_reflns_theta_full 27.45 _diffrn_measured_fraction_theta_full 0.999 _refine_diff_density_max 0.822 _refine_diff_density_min -1.339 _refine_diff_density_rms 0.200 loop_ _platon_squeeze_void_nr _platon_squeeze_void_average_x _platon_squeeze_void_average_y _platon_squeeze_void_average_z _platon_squeeze_void_volume _platon_squeeze_void_count_electrons 1 1.000 0.173 0.750 281.4 119.3 2 0.500 0.327 0.250 281.6 119.6 3 0.500 0.673 0.750 281.4 119.3 4 1.000 0.827 0.250 281.6 119.6 _platon_squeeze_details ; The residual electron density was assigned to two molecules of the acetone solvent [478/8= 60 e per asymmetric unit; two molecules of C3H6O1 would give 64 e]. ; data_pbag130109 _database_code_depnum_ccdc_archive 'CCDC 925968' #TrackingRef 'complexes 3,4.cif' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'C60 H50 Ag2 N2 P4, 2(B F4), 3(C H2 Cl2)' _chemical_formula_sum 'C63 H56 Ag2 B2 Cl6 F8 N2 P4' _chemical_formula_weight 1567.04 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' Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Ag Ag -0.8971 1.1015 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting Monoclinic _symmetry_space_group_name_H-M 'C 2/c' _symmetry_space_group_name_Hall '-C 2yc' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y, -z+1/2' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y, z-1/2' '-x+1/2, -y+1/2, -z' 'x+1/2, -y+1/2, z-1/2' _cell_length_a 22.4879(6) _cell_length_b 13.4545(4) _cell_length_c 23.2743(6) _cell_angle_alpha 90.00 _cell_angle_beta 108.176(2) _cell_angle_gamma 90.00 _cell_volume 6690.6(3) _cell_formula_units_Z 4 _cell_measurement_temperature 173(2) _cell_measurement_reflns_used 13534 _cell_measurement_theta_min 0.998 _cell_measurement_theta_max 27.485 _exptl_crystal_description prism _exptl_crystal_colour colorless _exptl_crystal_size_max 0.30 _exptl_crystal_size_mid 0.26 _exptl_crystal_size_min 0.16 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.556 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 3144 _exptl_absorpt_coefficient_mu 0.984 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.74598 _exptl_absorpt_correction_T_max 0.89457 _exptl_absorpt_process_details 'MULscanABS in PLATON (Spek, 2003)' _exptl_special_details ; ? ; _diffrn_ambient_temperature 173(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type KappaCCD _diffrn_measurement_method 'phi and omega scans' _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 18664 _diffrn_reflns_av_R_equivalents 0.0552 _diffrn_reflns_av_sigmaI/netI 0.0704 _diffrn_reflns_limit_h_min -29 _diffrn_reflns_limit_h_max 23 _diffrn_reflns_limit_k_min -15 _diffrn_reflns_limit_k_max 17 _diffrn_reflns_limit_l_min -30 _diffrn_reflns_limit_l_max 30 _diffrn_reflns_theta_min 1.79 _diffrn_reflns_theta_max 27.47 _reflns_number_total 7625 _reflns_number_gt 5199 _reflns_threshold_expression I>2\s(I) _computing_data_collection 'Collect (Nonius B.V., 1998)' _computing_cell_refinement 'Denzo (Nonius B.V., 1998)' _computing_data_reduction 'Denzo (Nonius B.V., 1998)' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1997)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'PLATON 98 (Spek, 1998)' _computing_publication_material 'SHELXL-97 (Sheldrick, 1997)' _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^ > 2\s(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^)+(0.1214P)^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 constr _refine_ls_extinction_method SHELXL _refine_ls_extinction_coef 0.0027(2) _refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^ _refine_ls_number_reflns 7625 _refine_ls_number_parameters 395 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.1034 _refine_ls_R_factor_gt 0.0646 _refine_ls_wR_factor_ref 0.1977 _refine_ls_wR_factor_gt 0.1644 _refine_ls_goodness_of_fit_ref 1.071 _refine_ls_restrained_S_all 1.071 _refine_ls_shift/su_max 0.001 _refine_ls_shift/su_mean 0.000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group C1 C 0.3069(2) -0.0068(3) 0.49595(19) 0.0270(10) Uani 1 1 d . . . C2 C 0.3618(2) 0.0209(4) 0.5403(2) 0.0347(11) Uani 1 1 d . . . H2 H 0.3595 0.0619 0.5728 0.042 Uiso 1 1 calc R . . C3 C 0.4194(2) -0.0099(4) 0.5379(2) 0.0401(12) Uani 1 1 d . . . H3 H 0.4563 0.0111 0.5682 0.048 Uiso 1 1 calc R . . C4 C 0.4238(2) -0.0713(4) 0.4915(2) 0.0391(12) Uani 1 1 d . . . H4 H 0.4634 -0.0940 0.4904 0.047 Uiso 1 1 calc R . . C5 C 0.3699(3) -0.0989(4) 0.4472(2) 0.0403(13) Uani 1 1 d . . . H5 H 0.3725 -0.1401 0.4149 0.048 Uiso 1 1 calc R . . C6 C 0.3114(3) -0.0673(4) 0.4488(2) 0.0369(12) Uani 1 1 d . . . H6 H 0.2746 -0.0869 0.4178 0.044 Uiso 1 1 calc R . . C7 C 0.1733(2) -0.0439(3) 0.4613(2) 0.0295(10) Uani 1 1 d . . . C8 C 0.1831(3) -0.1466(4) 0.4678(2) 0.0382(12) Uani 1 1 d . . . H8 H 0.2228 -0.1715 0.4911 0.046 Uiso 1 1 calc R . . C9 C 0.1357(3) -0.2111(4) 0.4406(3) 0.0522(16) Uani 1 1 d . . . H9 H 0.1433 -0.2807 0.4432 0.063 Uiso 1 1 calc R . . C10 C 0.0778(4) -0.1760(6) 0.4099(4) 0.070(2) Uani 1 1 d . . . H10 H 0.0447 -0.2217 0.3930 0.084 Uiso 1 1 calc R . . C11 C 0.0661(3) -0.0760(5) 0.4027(3) 0.069(2) Uani 1 1 d . . . H11 H 0.0258 -0.0525 0.3800 0.083 Uiso 1 1 calc R . . C12 C 0.1146(3) -0.0088(4) 0.4293(2) 0.0447(13) Uani 1 1 d . . . H12 H 0.1070 0.0607 0.4254 0.054 Uiso 1 1 calc R . . C13 C 0.2220(2) -0.0353(3) 0.59936(19) 0.0271(10) Uani 1 1 d . . . C14 C 0.2721(3) -0.0982(3) 0.6266(2) 0.0358(12) Uani 1 1 d . . . H14 H 0.3128 -0.0839 0.6246 0.043 Uiso 1 1 calc R . . C15 C 0.2616(3) -0.1819(4) 0.6567(2) 0.0492(15) Uani 1 1 d . . . H15 H 0.2951 -0.2263 0.6748 0.059 Uiso 1 1 calc R . . C16 C 0.2027(4) -0.2010(4) 0.6605(3) 0.0565(18) Uani 1 1 d . . . H16 H 0.1962 -0.2573 0.6824 0.068 Uiso 1 1 calc R . . C17 C 0.1534(3) -0.1391(5) 0.6327(3) 0.0527(16) Uani 1 1 d . . . H17 H 0.1127 -0.1539 0.6347 0.063 Uiso 1 1 calc R . . C18 C 0.1627(3) -0.0555(4) 0.6019(2) 0.0390(12) Uani 1 1 d . . . H18 H 0.1287 -0.0126 0.5827 0.047 Uiso 1 1 calc R . . C19 C 0.2995(2) 0.1326(3) 0.6829(2) 0.0277(10) Uani 1 1 d . . . C20 C 0.3614(2) 0.1651(4) 0.6992(2) 0.0364(11) Uani 1 1 d . . . H20 H 0.3753 0.2031 0.6715 0.044 Uiso 1 1 calc R . . C21 C 0.4025(2) 0.1423(4) 0.7554(2) 0.0434(13) Uani 1 1 d . . . H21 H 0.4444 0.1658 0.7664 0.052 Uiso 1 1 calc R . . C22 C 0.3831(2) 0.0855(4) 0.7958(2) 0.0363(12) Uani 1 1 d . . . H22 H 0.4116 0.0684 0.8341 0.044 Uiso 1 1 calc R . . C23 C 0.3217(3) 0.0539(4) 0.7797(2) 0.0368(12) Uani 1 1 d . . . H23 H 0.3083 0.0152 0.8076 0.044 Uiso 1 1 calc R . . C24 C 0.2794(2) 0.0769(3) 0.7247(2) 0.0318(11) Uani 1 1 d . . . H24 H 0.2371 0.0555 0.7148 0.038 Uiso 1 1 calc R . . C25 C 0.1764(2) 0.2068(3) 0.6178(2) 0.0285(10) Uani 1 1 d . . . C26 C 0.1770(2) 0.2594(4) 0.6700(2) 0.0344(11) Uani 1 1 d . . . H26 H 0.2139 0.2608 0.7039 0.041 Uiso 1 1 calc R . . C27 C 0.1239(3) 0.3093(4) 0.6724(3) 0.0426(13) Uani 1 1 d . . . H27 H 0.1242 0.3428 0.7084 0.051 Uiso 1 1 calc R . . C28 C 0.0703(3) 0.3106(4) 0.6226(3) 0.0513(15) Uani 1 1 d . . . H28 H 0.0344 0.3465 0.6239 0.062 Uiso 1 1 calc R . . C29 C 0.0698(3) 0.2589(5) 0.5711(3) 0.0514(15) Uani 1 1 d . . . H29 H 0.0329 0.2580 0.5373 0.062 Uiso 1 1 calc R . . C30 C 0.1222(3) 0.2086(4) 0.5683(3) 0.0408(13) Uani 1 1 d . . . H30 H 0.1214 0.1749 0.5322 0.049 Uiso 1 1 calc R . . C31 C 0.1034(3) 0.0548(6) 0.2709(3) 0.073(2) Uani 1 1 d . . . H31A H 0.0889 0.1076 0.2401 0.087 Uiso 1 1 calc R . . H31B H 0.0779 0.0586 0.2987 0.087 Uiso 1 1 calc R . . C32 C 0.5000 0.9467(12) 0.7500 0.141(11) Uani 0.60 2 d SP . 1 H32A H 0.4793 0.9902 0.7723 0.169 Uiso 0.30 1 calc PR . 1 H32B H 0.5207 0.9902 0.7277 0.169 Uiso 0.30 1 calc PR . 1 C32B C 0.5000 0.8102(17) 0.7500 0.141(11) Uani 0.40 2 d SP . 2 H32C H 0.4793 0.7668 0.7724 0.169 Uiso 0.20 1 calc PR . 2 H32D H 0.5207 0.7668 0.7276 0.169 Uiso 0.20 1 calc PR . 2 N1 N 0.23390(18) 0.0545(3) 0.56920(16) 0.0258(8) Uani 1 1 d . . . Cl1 Cl 0.09262(12) -0.06184(18) 0.23520(11) 0.1032(8) Uani 1 1 d . . . Cl2 Cl 0.18223(8) 0.07520(13) 0.31182(7) 0.0612(4) Uani 1 1 d . . . Ag1 Ag 0.216579(17) 0.20375(2) 0.442908(15) 0.03029(17) Uani 1 1 d . . . P1 P 0.23265(5) 0.04705(9) 0.49545(5) 0.0255(3) Uani 1 1 d . . . P2 P 0.24873(6) 0.16365(9) 0.60815(5) 0.0253(3) Uani 1 1 d . . . B1 B 0.4685(3) 0.2561(6) 0.6129(3) 0.0511(17) Uani 1 1 d . . . F1 F 0.4769(3) 0.1587(4) 0.6352(3) 0.146(3) Uani 1 1 d . . . F2 F 0.40484(14) 0.2619(3) 0.58030(15) 0.0512(8) Uani 1 1 d . . . F3 F 0.5019(3) 0.2697(8) 0.5770(3) 0.212(5) Uani 1 1 d . . . F4 F 0.4835(2) 0.3157(3) 0.66130(18) 0.0772(13) Uani 1 1 d . . . Cl3 Cl 0.44451(12) 0.8808(3) 0.69944(10) 0.1313(12) 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 C1 0.035(3) 0.021(2) 0.026(2) 0.0001(19) 0.0112(19) 0.0007(19) C2 0.038(3) 0.030(3) 0.038(3) -0.002(2) 0.015(2) -0.002(2) C3 0.034(3) 0.042(3) 0.045(3) -0.002(3) 0.013(2) -0.004(2) C4 0.035(3) 0.040(3) 0.051(3) 0.002(3) 0.026(2) 0.003(2) C5 0.051(3) 0.041(3) 0.037(3) -0.002(2) 0.026(3) 0.011(3) C6 0.042(3) 0.038(3) 0.034(3) 0.001(2) 0.016(2) 0.003(2) C7 0.037(3) 0.028(2) 0.027(2) -0.0037(19) 0.014(2) -0.008(2) C8 0.048(3) 0.030(3) 0.039(3) -0.002(2) 0.017(2) -0.005(2) C9 0.069(4) 0.032(3) 0.058(4) -0.011(3) 0.025(3) -0.017(3) C10 0.065(5) 0.067(5) 0.079(5) -0.026(4) 0.026(4) -0.033(4) C11 0.038(4) 0.071(5) 0.085(5) -0.010(4) -0.001(3) -0.015(3) C12 0.040(3) 0.038(3) 0.055(3) 0.001(3) 0.014(3) -0.004(2) C13 0.038(3) 0.020(2) 0.024(2) -0.0011(18) 0.011(2) -0.0083(19) C14 0.052(3) 0.025(3) 0.030(2) 0.000(2) 0.012(2) -0.001(2) C15 0.078(5) 0.029(3) 0.036(3) 0.007(2) 0.012(3) -0.003(3) C16 0.098(6) 0.035(3) 0.037(3) 0.005(3) 0.022(3) -0.021(3) C17 0.065(4) 0.053(4) 0.044(3) -0.002(3) 0.023(3) -0.029(3) C18 0.051(3) 0.036(3) 0.031(2) -0.008(2) 0.014(2) -0.010(2) C19 0.034(3) 0.022(2) 0.029(2) -0.0018(19) 0.012(2) 0.0045(19) C20 0.034(3) 0.036(3) 0.040(3) -0.005(2) 0.013(2) -0.005(2) C21 0.030(3) 0.061(4) 0.033(3) -0.004(3) 0.003(2) 0.002(3) C22 0.033(3) 0.045(3) 0.026(2) -0.002(2) 0.003(2) 0.008(2) C23 0.055(3) 0.029(3) 0.027(2) 0.002(2) 0.014(2) 0.007(2) C24 0.039(3) 0.026(2) 0.031(2) 0.000(2) 0.012(2) -0.003(2) C25 0.032(3) 0.022(2) 0.036(2) -0.0019(19) 0.017(2) 0.0011(19) C26 0.039(3) 0.031(3) 0.039(3) -0.001(2) 0.020(2) -0.005(2) C27 0.051(3) 0.032(3) 0.056(3) -0.014(2) 0.031(3) -0.003(2) C28 0.040(3) 0.045(3) 0.076(4) -0.005(3) 0.028(3) 0.011(3) C29 0.032(3) 0.068(4) 0.053(3) -0.011(3) 0.012(3) 0.010(3) C30 0.035(3) 0.050(3) 0.039(3) -0.006(2) 0.013(2) 0.006(2) C31 0.063(5) 0.089(6) 0.063(4) -0.004(4) 0.017(4) 0.008(4) C32 0.119(15) 0.024(7) 0.35(3) 0.000 0.17(2) 0.000 C32B 0.119(15) 0.024(7) 0.35(3) 0.000 0.17(2) 0.000 N1 0.032(2) 0.0208(19) 0.0271(18) 0.0011(16) 0.0131(16) 0.0021(16) Cl1 0.1011(18) 0.0868(15) 0.1091(17) -0.0299(13) 0.0145(14) -0.0246(13) Cl2 0.0631(11) 0.0600(10) 0.0612(9) -0.0078(8) 0.0205(8) -0.0011(8) Ag1 0.0368(3) 0.0234(2) 0.0310(2) 0.00403(14) 0.01089(17) -0.00204(14) P1 0.0282(6) 0.0223(6) 0.0268(6) 0.0011(5) 0.0098(5) -0.0001(5) P2 0.0288(6) 0.0217(6) 0.0266(6) 0.0011(5) 0.0106(5) -0.0004(5) B1 0.037(4) 0.072(5) 0.043(4) 0.004(4) 0.011(3) 0.010(3) F1 0.113(4) 0.082(3) 0.160(5) -0.052(4) -0.075(4) 0.054(3) F2 0.0336(18) 0.057(2) 0.059(2) 0.0121(17) 0.0087(15) 0.0057(15) F3 0.062(3) 0.499(14) 0.088(4) -0.085(6) 0.042(3) -0.098(6) F4 0.081(3) 0.066(2) 0.068(3) -0.029(2) -0.001(2) 0.010(2) Cl3 0.0760(16) 0.244(4) 0.0690(14) -0.0344(18) 0.0159(12) 0.0092(19) _geom_special_details ; All s.u.'s (except the s.u. in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell s.u.'s are taken into account individually in the estimation of s.u.'s in distances, angles and torsion angles; correlations between s.u.'s in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell s.u.'s is used for estimating s.u.'s 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 C1 C2 1.390(6) . ? C1 C6 1.396(7) . ? C1 P1 1.816(5) . ? C2 C3 1.377(7) . ? C2 H2 0.9500 . ? C3 C4 1.387(7) . ? C3 H3 0.9500 . ? C4 C5 1.376(8) . ? C4 H4 0.9500 . ? C5 C6 1.394(7) . ? C5 H5 0.9500 . ? C6 H6 0.9500 . ? C7 C12 1.381(7) . ? C7 C8 1.400(7) . ? C7 P1 1.802(5) . ? C8 C9 1.367(8) . ? C8 H8 0.9500 . ? C9 C10 1.360(10) . ? C9 H9 0.9500 . ? C10 C11 1.371(9) . ? C10 H10 0.9500 . ? C11 C12 1.403(8) . ? C11 H11 0.9500 . ? C12 H12 0.9500 . ? C13 C18 1.380(7) . ? C13 C14 1.394(7) . ? C13 N1 1.464(5) . ? C14 C15 1.385(7) . ? C14 H14 0.9500 . ? C15 C16 1.378(9) . ? C15 H15 0.9500 . ? C16 C17 1.377(9) . ? C16 H16 0.9500 . ? C17 C18 1.385(7) . ? C17 H17 0.9500 . ? C18 H18 0.9500 . ? C19 C20 1.392(7) . ? C19 C24 1.409(6) . ? C19 P2 1.808(5) . ? C20 C21 1.380(7) . ? C20 H20 0.9500 . ? C21 C22 1.385(8) . ? C21 H21 0.9500 . ? C22 C23 1.380(7) . ? C22 H22 0.9500 . ? C23 C24 1.371(7) . ? C23 H23 0.9500 . ? C24 H24 0.9500 . ? C25 C30 1.391(7) . ? C25 C26 1.401(7) . ? C25 P2 1.807(5) . ? C26 C27 1.387(7) . ? C26 H26 0.9500 . ? C27 C28 1.387(9) . ? C27 H27 0.9500 . ? C28 C29 1.382(8) . ? C28 H28 0.9500 . ? C29 C30 1.378(7) . ? C29 H29 0.9500 . ? C30 H30 0.9500 . ? C31 Cl2 1.752(7) . ? C31 Cl1 1.758(7) . ? C31 H31A 0.9900 . ? C31 H31B 0.9900 . ? C32 Cl3 1.677(8) . ? C32 Cl3 1.677(8) 2_656 ? C32 H32A 0.9900 . ? C32 H32B 0.9900 . ? C32B Cl3 1.711(13) 2_656 ? C32B Cl3 1.711(13) . ? C32B H32C 0.9900 . ? C32B H32D 0.9900 . ? N1 P2 1.703(4) . ? N1 P1 1.711(4) . ? Ag1 P2 2.4047(12) 7_556 ? Ag1 P1 2.4072(12) . ? Ag1 Ag1 2.8946(7) 7_556 ? P2 Ag1 2.4047(12) 7_556 ? B1 F3 1.298(8) . ? B1 F4 1.338(8) . ? B1 F2 1.397(7) . ? B1 F1 1.402(10) . ? 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 C2 C1 C6 118.3(4) . . ? C2 C1 P1 120.0(3) . . ? C6 C1 P1 121.3(4) . . ? C3 C2 C1 121.2(5) . . ? C3 C2 H2 119.4 . . ? C1 C2 H2 119.4 . . ? C2 C3 C4 120.5(5) . . ? C2 C3 H3 119.8 . . ? C4 C3 H3 119.8 . . ? C5 C4 C3 119.0(5) . . ? C5 C4 H4 120.5 . . ? C3 C4 H4 120.5 . . ? C4 C5 C6 121.0(5) . . ? C4 C5 H5 119.5 . . ? C6 C5 H5 119.5 . . ? C5 C6 C1 120.0(5) . . ? C5 C6 H6 120.0 . . ? C1 C6 H6 120.0 . . ? C12 C7 C8 119.1(5) . . ? C12 C7 P1 117.2(4) . . ? C8 C7 P1 123.6(4) . . ? C9 C8 C7 120.2(6) . . ? C9 C8 H8 119.9 . . ? C7 C8 H8 119.9 . . ? C10 C9 C8 120.3(6) . . ? C10 C9 H9 119.9 . . ? C8 C9 H9 119.9 . . ? C9 C10 C11 121.3(6) . . ? C9 C10 H10 119.4 . . ? C11 C10 H10 119.4 . . ? C10 C11 C12 119.1(6) . . ? C10 C11 H11 120.4 . . ? C12 C11 H11 120.4 . . ? C7 C12 C11 119.9(6) . . ? C7 C12 H12 120.1 . . ? C11 C12 H12 120.1 . . ? C18 C13 C14 121.1(4) . . ? C18 C13 N1 120.4(4) . . ? C14 C13 N1 118.5(4) . . ? C15 C14 C13 118.9(5) . . ? C15 C14 H14 120.6 . . ? C13 C14 H14 120.6 . . ? C16 C15 C14 120.2(6) . . ? C16 C15 H15 119.9 . . ? C14 C15 H15 119.9 . . ? C17 C16 C15 120.5(5) . . ? C17 C16 H16 119.8 . . ? C15 C16 H16 119.8 . . ? C16 C17 C18 120.3(6) . . ? C16 C17 H17 119.9 . . ? C18 C17 H17 119.9 . . ? C13 C18 C17 119.1(5) . . ? C13 C18 H18 120.5 . . ? C17 C18 H18 120.5 . . ? C20 C19 C24 119.2(5) . . ? C20 C19 P2 117.9(4) . . ? C24 C19 P2 123.0(4) . . ? C21 C20 C19 120.4(5) . . ? C21 C20 H20 119.8 . . ? C19 C20 H20 119.8 . . ? C20 C21 C22 120.3(5) . . ? C20 C21 H21 119.8 . . ? C22 C21 H21 119.8 . . ? C23 C22 C21 119.2(5) . . ? C23 C22 H22 120.4 . . ? C21 C22 H22 120.4 . . ? C24 C23 C22 121.8(5) . . ? C24 C23 H23 119.1 . . ? C22 C23 H23 119.1 . . ? C23 C24 C19 119.1(5) . . ? C23 C24 H24 120.5 . . ? C19 C24 H24 120.5 . . ? C30 C25 C26 118.6(4) . . ? C30 C25 P2 119.4(4) . . ? C26 C25 P2 120.3(4) . . ? C27 C26 C25 120.2(5) . . ? C27 C26 H26 119.9 . . ? C25 C26 H26 119.9 . . ? C26 C27 C28 120.5(5) . . ? C26 C27 H27 119.8 . . ? C28 C27 H27 119.8 . . ? C29 C28 C27 119.2(5) . . ? C29 C28 H28 120.4 . . ? C27 C28 H28 120.4 . . ? C30 C29 C28 120.9(6) . . ? C30 C29 H29 119.6 . . ? C28 C29 H29 119.6 . . ? C29 C30 C25 120.6(5) . . ? C29 C30 H30 119.7 . . ? C25 C30 H30 119.7 . . ? Cl2 C31 Cl1 111.3(4) . . ? Cl2 C31 H31A 109.4 . . ? Cl1 C31 H31A 109.4 . . ? Cl2 C31 H31B 109.4 . . ? Cl1 C31 H31B 109.4 . . ? H31A C31 H31B 108.0 . . ? Cl3 C32 Cl3 116.2(9) . 2_656 ? Cl3 C32 H32A 108.2 . . ? Cl3 C32 H32A 108.2 2_656 . ? Cl3 C32 H32B 108.2 . . ? Cl3 C32 H32B 108.2 2_656 . ? H32A C32 H32B 107.4 . . ? Cl3 C32B Cl3 112.5(13) 2_656 . ? Cl3 C32B H32C 109.1 2_656 . ? Cl3 C32B H32C 109.1 . . ? Cl3 C32B H32D 109.1 2_656 . ? Cl3 C32B H32D 109.1 . . ? H32C C32B H32D 107.8 . . ? C13 N1 P2 119.4(3) . . ? C13 N1 P1 119.0(3) . . ? P2 N1 P1 121.6(2) . . ? P2 Ag1 P1 151.69(4) 7_556 . ? P2 Ag1 Ag1 88.80(3) 7_556 7_556 ? P1 Ag1 Ag1 87.57(3) . 7_556 ? N1 P1 C7 105.12(19) . . ? N1 P1 C1 106.83(19) . . ? C7 P1 C1 106.5(2) . . ? N1 P1 Ag1 114.27(13) . . ? C7 P1 Ag1 113.40(16) . . ? C1 P1 Ag1 110.16(15) . . ? N1 P2 C25 108.0(2) . . ? N1 P2 C19 105.85(19) . . ? C25 P2 C19 106.1(2) . . ? N1 P2 Ag1 114.61(13) . 7_556 ? C25 P2 Ag1 105.47(15) . 7_556 ? C19 P2 Ag1 116.24(16) . 7_556 ? F3 B1 F4 114.4(7) . . ? F3 B1 F2 110.1(6) . . ? F4 B1 F2 111.7(5) . . ? F3 B1 F1 109.4(8) . . ? F4 B1 F1 106.1(6) . . ? F2 B1 F1 104.5(6) . . ? C32 Cl3 C32B 65.6(8) . . ? loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag C6 C1 C2 C3 0.2(7) . . . . ? P1 C1 C2 C3 -172.6(4) . . . . ? C1 C2 C3 C4 -1.3(8) . . . . ? C2 C3 C4 C5 1.6(8) . . . . ? C3 C4 C5 C6 -1.0(8) . . . . ? C4 C5 C6 C1 0.0(8) . . . . ? C2 C1 C6 C5 0.4(7) . . . . ? P1 C1 C6 C5 173.2(4) . . . . ? C12 C7 C8 C9 2.7(8) . . . . ? P1 C7 C8 C9 179.7(4) . . . . ? C7 C8 C9 C10 -3.6(9) . . . . ? C8 C9 C10 C11 3.2(11) . . . . ? C9 C10 C11 C12 -2.0(11) . . . . ? C8 C7 C12 C11 -1.5(8) . . . . ? P1 C7 C12 C11 -178.7(5) . . . . ? C10 C11 C12 C7 1.1(10) . . . . ? C18 C13 C14 C15 -0.2(7) . . . . ? N1 C13 C14 C15 178.2(4) . . . . ? C13 C14 C15 C16 -1.4(8) . . . . ? C14 C15 C16 C17 2.3(9) . . . . ? C15 C16 C17 C18 -1.6(9) . . . . ? C14 C13 C18 C17 0.8(7) . . . . ? N1 C13 C18 C17 -177.6(4) . . . . ? C16 C17 C18 C13 0.1(8) . . . . ? C24 C19 C20 C21 0.5(7) . . . . ? P2 C19 C20 C21 -179.0(4) . . . . ? C19 C20 C21 C22 1.1(8) . . . . ? C20 C21 C22 C23 -1.6(8) . . . . ? C21 C22 C23 C24 0.3(8) . . . . ? C22 C23 C24 C19 1.3(7) . . . . ? C20 C19 C24 C23 -1.7(7) . . . . ? P2 C19 C24 C23 177.8(3) . . . . ? C30 C25 C26 C27 2.0(7) . . . . ? P2 C25 C26 C27 167.2(4) . . . . ? C25 C26 C27 C28 -2.1(8) . . . . ? C26 C27 C28 C29 2.0(9) . . . . ? C27 C28 C29 C30 -1.7(10) . . . . ? C28 C29 C30 C25 1.6(10) . . . . ? C26 C25 C30 C29 -1.7(8) . . . . ? P2 C25 C30 C29 -167.0(5) . . . . ? C18 C13 N1 P2 84.6(5) . . . . ? C14 C13 N1 P2 -93.8(4) . . . . ? C18 C13 N1 P1 -95.5(4) . . . . ? C14 C13 N1 P1 86.1(5) . . . . ? C13 N1 P1 C7 34.5(4) . . . . ? P2 N1 P1 C7 -145.6(3) . . . . ? C13 N1 P1 C1 -78.4(4) . . . . ? P2 N1 P1 C1 101.4(3) . . . . ? C13 N1 P1 Ag1 159.5(3) . . . . ? P2 N1 P1 Ag1 -20.7(3) . . . . ? C12 C7 P1 N1 97.6(4) . . . . ? C8 C7 P1 N1 -79.5(4) . . . . ? C12 C7 P1 C1 -149.2(4) . . . . ? C8 C7 P1 C1 33.7(4) . . . . ? C12 C7 P1 Ag1 -27.9(4) . . . . ? C8 C7 P1 Ag1 155.0(3) . . . . ? C2 C1 P1 N1 -39.8(4) . . . . ? C6 C1 P1 N1 147.6(4) . . . . ? C2 C1 P1 C7 -151.7(4) . . . . ? C6 C1 P1 C7 35.6(4) . . . . ? C2 C1 P1 Ag1 84.9(4) . . . . ? C6 C1 P1 Ag1 -87.7(4) . . . . ? P2 Ag1 P1 N1 115.20(16) 7_556 . . . ? Ag1 Ag1 P1 N1 32.26(15) 7_556 . . . ? P2 Ag1 P1 C7 -124.34(17) 7_556 . . . ? Ag1 Ag1 P1 C7 152.73(16) 7_556 . . . ? P2 Ag1 P1 C1 -5.07(19) 7_556 . . . ? Ag1 Ag1 P1 C1 -88.00(15) 7_556 . . . ? C13 N1 P2 C25 -72.2(4) . . . . ? P1 N1 P2 C25 107.9(3) . . . . ? C13 N1 P2 C19 41.1(4) . . . . ? P1 N1 P2 C19 -138.8(3) . . . . ? C13 N1 P2 Ag1 170.5(3) . . . 7_556 ? P1 N1 P2 Ag1 -9.4(3) . . . 7_556 ? C30 C25 P2 N1 -48.1(4) . . . . ? C26 C25 P2 N1 146.8(4) . . . . ? C30 C25 P2 C19 -161.2(4) . . . . ? C26 C25 P2 C19 33.7(4) . . . . ? C30 C25 P2 Ag1 74.9(4) . . . 7_556 ? C26 C25 P2 Ag1 -90.2(4) . . . 7_556 ? C20 C19 P2 N1 110.7(4) . . . . ? C24 C19 P2 N1 -68.8(4) . . . . ? C20 C19 P2 C25 -134.6(4) . . . . ? C24 C19 P2 C25 45.8(4) . . . . ? C20 C19 P2 Ag1 -17.8(4) . . . 7_556 ? C24 C19 P2 Ag1 162.7(3) . . . 7_556 ? Cl3 C32 Cl3 C32B 0.000(5) 2_656 . . . ? Cl3 C32B Cl3 C32 0.000(5) 2_656 . . . ? _diffrn_measured_fraction_theta_max 0.997 _diffrn_reflns_theta_full 27.47 _diffrn_measured_fraction_theta_full 0.997 _refine_diff_density_max 2.071 _refine_diff_density_min -1.564 _refine_diff_density_rms 0.288