# Electronic Supplementary Material (ESI) for CrystEngComm # 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_shelx _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C20 H27 Ag F6 N4 O1.50 P' _chemical_formula_weight 600.30 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Ag Ag -0.8971 1.1015 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting Orthorhombic _symmetry_space_group_name_H-M Ibam loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, z' '-x+1/2, y+1/2, -z' 'x+1/2, -y+1/2, -z' 'x+1/2, y+1/2, z+1/2' '-x+1/2, -y+1/2, z+1/2' '-x+1, y+1, -z+1/2' 'x+1, -y+1, -z+1/2' '-x, -y, -z' 'x, y, -z' 'x-1/2, -y-1/2, z' '-x-1/2, y-1/2, z' '-x+1/2, -y+1/2, -z+1/2' 'x+1/2, y+1/2, -z+1/2' 'x, -y, z+1/2' '-x, y, z+1/2' _cell_length_a 12.616(4) _cell_length_b 18.479(5) _cell_length_c 20.409(6) _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 90.00 _cell_volume 4758(2) _cell_formula_units_Z 8 _cell_measurement_temperature 113(2) _cell_measurement_reflns_used 10928 _cell_measurement_theta_min 1.5 _cell_measurement_theta_max 33.7 _exptl_crystal_description Prism _exptl_crystal_colour Colorless _exptl_crystal_size_max 0.20 _exptl_crystal_size_mid 0.18 _exptl_crystal_size_min 0.12 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.676 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 2424 _exptl_absorpt_coefficient_mu 0.984 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.8275 _exptl_absorpt_correction_T_max 0.8910 _exptl_absorpt_process_details CrystalClear _exptl_special_details ; ? ; _diffrn_ambient_temperature 113(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 'Rigaku Saturn724 CCD' _diffrn_measurement_method '\w and \f scans' _diffrn_detector_area_resol_mean 14.22 _diffrn_standards_number 0 _diffrn_standards_interval_count 0 _diffrn_standards_interval_time 0 _diffrn_standards_decay_% 0 _diffrn_reflns_number 21462 _diffrn_reflns_av_R_equivalents 0.0321 _diffrn_reflns_av_sigmaI/netI 0.0145 _diffrn_reflns_limit_h_min -15 _diffrn_reflns_limit_h_max 14 _diffrn_reflns_limit_k_min -22 _diffrn_reflns_limit_k_max 21 _diffrn_reflns_limit_l_min -24 _diffrn_reflns_limit_l_max 24 _diffrn_reflns_theta_min 1.95 _diffrn_reflns_theta_max 25.03 _reflns_number_total 2166 _reflns_number_gt 2062 _reflns_threshold_expression >2sigma(I) _computing_data_collection CrystalClear _computing_cell_refinement CrystalClear _computing_data_reduction CrystalClear _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'Bruker SHELXTL' _computing_publication_material 'CrystalStructure 3.8' _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^)+(0.0469P)^2^+12.0232P] 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 0.00111(13) _refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^ _refine_ls_number_reflns 2166 _refine_ls_number_parameters 193 _refine_ls_number_restraints 72 _refine_ls_R_factor_all 0.0287 _refine_ls_R_factor_gt 0.0276 _refine_ls_wR_factor_ref 0.0790 _refine_ls_wR_factor_gt 0.0780 _refine_ls_goodness_of_fit_ref 1.041 _refine_ls_restrained_S_all 1.042 _refine_ls_shift/su_max 0.000 _refine_ls_shift/su_mean 0.000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Ag1 Ag 1.0000 0.0000 0.166389(12) 0.02075(14) Uani 1 2 d S . . O1 O 0.88868(18) 0.08028(11) 0.0000 0.0248(5) Uani 1 2 d S . . N1 N 0.76257(16) -0.04188(11) 0.17599(10) 0.0236(4) Uani 1 1 d . . . N2 N 0.77733(15) 0.06825(10) 0.14586(10) 0.0215(4) Uani 1 1 d . . . C1 C 0.7880(2) -0.11758(13) 0.19203(14) 0.0331(6) Uani 1 1 d . . . H1A H 0.7807 -0.1475 0.1527 0.050 Uiso 1 1 calc R . . H1B H 0.7393 -0.1351 0.2259 0.050 Uiso 1 1 calc R . . H1C H 0.8610 -0.1205 0.2082 0.050 Uiso 1 1 calc R . . C2 C 0.6608(2) -0.01574(15) 0.16812(13) 0.0305(6) Uani 1 1 d . . . H2 H 0.5968 -0.0418 0.1747 0.037 Uiso 1 1 calc R . . C3 C 0.67002(19) 0.05398(14) 0.14931(14) 0.0289(6) Uani 1 1 d . . . H3 H 0.6139 0.0867 0.1402 0.035 Uiso 1 1 calc R . . C4 C 0.8352(2) 0.00942(12) 0.16280(11) 0.0204(5) Uani 1 1 d . . . C5 C 0.82175(19) 0.13830(12) 0.12462(12) 0.0251(5) Uani 1 1 d . . . H5A H 0.8997 0.1339 0.1210 0.030 Uiso 1 1 calc R . . H5B H 0.8062 0.1754 0.1583 0.030 Uiso 1 1 calc R . . C6 C 0.77730(18) 0.16297(12) 0.05959(12) 0.0215(5) Uani 1 1 d . . . C7 C 0.7016(2) 0.21820(13) 0.05846(13) 0.0277(5) Uani 1 1 d . . . H7 H 0.6767 0.2375 0.0988 0.033 Uiso 1 1 calc R . . C8 C 0.6615(3) 0.24582(19) 0.0000 0.0316(8) Uani 1 2 d S . . C9 C 0.5771(4) 0.3040(2) 0.0000 0.0487(11) Uani 1 2 d SU . . H9A H 0.5124 0.2851 0.0202 0.073 Uiso 0.50 1 calc PR . . H9B H 0.5621 0.3187 -0.0452 0.073 Uiso 0.50 1 calc PR . . H9C H 0.6023 0.3459 0.0250 0.073 Uiso 0.50 1 calc PR . . C10 C 0.8126(2) 0.13426(16) 0.0000 0.0194(7) Uani 1 2 d S . . C11 C 0.8464(4) 0.00736(16) 0.0000 0.0280(8) Uani 1 2 d S . . H11A H 0.9012 -0.0265 0.0147 0.042 Uiso 0.50 1 calc PR . . H11B H 0.8239 -0.0056 -0.0444 0.042 Uiso 0.50 1 calc PR . . H11C H 0.7854 0.0048 0.0297 0.042 Uiso 0.50 1 calc PR . . P1 P 0.0000 0.27872(5) 0.2500 0.0214(2) Uani 1 2 d S . . F1 F 0.0000 0.36508(13) 0.2500 0.0492(8) Uani 1 2 d S . . F2 F 0.0000 0.19263(14) 0.2500 0.0636(10) Uani 1 2 d S . . F3 F 0.04005(19) 0.27913(14) 0.32319(9) 0.0681(6) Uani 1 1 d . . . F4 F 0.12045(12) 0.27871(8) 0.22532(10) 0.0400(4) Uani 1 1 d . . . C12 C 0.5444(17) -0.1098(8) 0.0000 0.097(5) Uani 0.50 2 d SPDU . . C13 C 0.545(2) -0.0285(9) -0.0133(18) 0.073(4) Uani 0.25 1 d PDU . . O2 O 0.4710(14) 0.0150(6) 0.0191(10) 0.062(3) Uani 0.25 1 d PDU . . C14 C 0.4768(9) 0.0874(6) 0.0000 0.057(2) Uani 0.50 2 d SPDU . . C15 C 0.3915(11) 0.1388(6) 0.0263(7) 0.060(3) Uani 0.25 1 d PDU . . 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 0.02004(19) 0.02323(19) 0.01899(19) 0.000 0.000 0.00254(9) O1 0.0205(11) 0.0150(11) 0.0389(14) 0.000 0.000 0.0036(9) N1 0.0263(11) 0.0184(10) 0.0262(10) 0.0018(8) 0.0051(8) -0.0007(8) N2 0.0217(10) 0.0188(10) 0.0241(10) -0.0004(8) 0.0027(8) 0.0007(8) C1 0.0452(16) 0.0181(12) 0.0359(14) 0.0039(11) 0.0027(13) 0.0016(11) C2 0.0231(15) 0.0317(13) 0.0368(16) 0.0029(11) 0.0064(11) -0.0026(12) C3 0.0192(12) 0.0273(13) 0.0402(14) 0.0008(11) 0.0042(11) 0.0016(10) C4 0.0230(14) 0.0218(12) 0.0165(12) -0.0015(8) 0.0030(9) 0.0009(9) C5 0.0275(12) 0.0180(11) 0.0298(12) 0.0022(9) -0.0010(10) -0.0037(9) C6 0.0203(11) 0.0157(10) 0.0284(12) 0.0002(9) 0.0002(9) -0.0024(9) C7 0.0295(13) 0.0198(11) 0.0339(14) -0.0040(10) 0.0044(11) 0.0036(10) C8 0.0312(19) 0.0212(16) 0.042(2) 0.000 0.000 0.0077(15) C9 0.049(2) 0.038(2) 0.059(2) 0.000 0.000 0.0243(19) C10 0.0142(14) 0.0114(14) 0.0326(18) 0.000 0.000 -0.0020(11) C11 0.040(2) 0.0136(15) 0.030(2) 0.000 0.000 0.0031(14) P1 0.0175(5) 0.0191(5) 0.0276(5) 0.000 0.0026(3) 0.000 F1 0.0395(15) 0.0234(13) 0.085(2) 0.000 0.0123(12) 0.000 F2 0.0378(16) 0.0238(13) 0.129(3) 0.000 0.0260(14) 0.000 F3 0.0595(13) 0.1096(19) 0.0352(10) 0.0087(11) -0.0077(10) 0.0148(14) F4 0.0228(8) 0.0343(8) 0.0629(11) -0.0112(8) 0.0136(8) -0.0042(7) C12 0.095(6) 0.093(6) 0.104(6) 0.000 0.000 -0.004(4) C13 0.066(6) 0.075(6) 0.079(7) -0.003(6) 0.006(6) -0.006(5) O2 0.052(6) 0.069(5) 0.066(5) -0.002(4) 0.010(4) -0.010(5) C14 0.050(5) 0.055(5) 0.066(5) 0.000 0.000 0.003(5) C15 0.054(6) 0.058(6) 0.069(6) -0.006(5) 0.015(5) 0.002(5) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Ag1 C4 2.088(3) . ? Ag1 C4 2.088(3) 2_755 ? O1 C10 1.384(4) . ? O1 C11 1.449(4) . ? N1 C4 1.346(3) . ? N1 C2 1.381(4) . ? N1 C1 1.472(3) . ? N2 C4 1.354(3) . ? N2 C3 1.381(3) . ? N2 C5 1.476(3) . ? C1 H1A 0.9800 . ? C1 H1B 0.9800 . ? C1 H1C 0.9800 . ? C2 C3 1.349(4) . ? C2 H2 0.9500 . ? C3 H3 0.9500 . ? C5 C6 1.511(3) . ? C5 H5A 0.9900 . ? C5 H5B 0.9900 . ? C6 C7 1.398(3) . ? C6 C10 1.400(3) . ? C7 C8 1.393(3) . ? C7 H7 0.9500 . ? C8 C7 1.393(3) 10 ? C8 C9 1.513(5) . ? C9 H9A 0.9800 . ? C9 H9B 0.9800 . ? C9 H9C 0.9800 . ? C10 C6 1.400(3) 10 ? C11 H11A 0.9800 . ? C11 H11B 0.9800 . ? C11 H11C 0.9800 . ? P1 F3 1.5769(19) . ? P1 F3 1.5769(19) 7_445 ? P1 F2 1.591(3) . ? P1 F1 1.596(3) . ? P1 F4 1.6010(15) 7_445 ? P1 F4 1.6010(15) . ? C12 C14 0.493(19) 9_655 ? C12 C15 1.108(18) 2_655 ? C12 C15 1.108(18) 9_655 ? C12 C13 1.527(10) 10 ? C12 C13 1.527(10) . ? C12 O2 1.81(2) 2_655 ? C12 O2 1.81(2) 9_655 ? C13 O2 0.34(4) 9_655 ? C13 C13 0.54(7) 10 ? C13 O2 0.735(19) 2_655 ? C13 C14 1.16(3) 9_655 ? C13 O2 1.238(15) 10 ? C13 O2 1.398(10) . ? C13 C13 1.55(4) 2_655 ? C13 C13 1.64(3) 9_655 ? O2 C13 0.34(4) 9_655 ? O2 C13 0.735(19) 2_655 ? O2 O2 0.78(4) 10 ? O2 O2 0.92(3) 2_655 ? O2 O2 1.20(3) 9_655 ? O2 C13 1.238(15) 10 ? O2 C14 1.396(9) . ? O2 C12 1.81(2) 9_655 ? C14 C12 0.493(19) 9_655 ? C14 C13 1.16(3) 2_655 ? C14 C13 1.16(3) 9_655 ? C14 O2 1.396(9) 10 ? C14 C15 1.532(9) 10 ? C14 C15 1.532(9) . ? C15 C15 1.07(3) 10 ? C15 C12 1.108(18) 9_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 C4 Ag1 C4 175.98(13) . 2_755 ? C10 O1 C11 114.5(3) . . ? C4 N1 C2 111.3(2) . . ? C4 N1 C1 124.4(2) . . ? C2 N1 C1 124.1(2) . . ? C4 N2 C3 111.2(2) . . ? C4 N2 C5 125.1(2) . . ? C3 N2 C5 123.7(2) . . ? N1 C1 H1A 109.5 . . ? N1 C1 H1B 109.5 . . ? H1A C1 H1B 109.5 . . ? N1 C1 H1C 109.5 . . ? H1A C1 H1C 109.5 . . ? H1B C1 H1C 109.5 . . ? C3 C2 N1 106.7(2) . . ? C3 C2 H2 126.7 . . ? N1 C2 H2 126.7 . . ? C2 C3 N2 106.3(2) . . ? C2 C3 H3 126.8 . . ? N2 C3 H3 126.8 . . ? N1 C4 N2 104.5(2) . . ? N1 C4 Ag1 127.75(18) . . ? N2 C4 Ag1 127.79(18) . . ? N2 C5 C6 112.44(19) . . ? N2 C5 H5A 109.1 . . ? C6 C5 H5A 109.1 . . ? N2 C5 H5B 109.1 . . ? C6 C5 H5B 109.1 . . ? H5A C5 H5B 107.8 . . ? C7 C6 C10 118.7(2) . . ? C7 C6 C5 119.2(2) . . ? C10 C6 C5 122.1(2) . . ? C8 C7 C6 122.0(2) . . ? C8 C7 H7 119.0 . . ? C6 C7 H7 119.0 . . ? C7 C8 C7 117.9(3) . 10 ? C7 C8 C9 121.06(16) . . ? C7 C8 C9 121.06(16) 10 . ? C8 C9 H9A 109.5 . . ? C8 C9 H9B 109.5 . . ? H9A C9 H9B 109.5 . . ? C8 C9 H9C 109.5 . . ? H9A C9 H9C 109.5 . . ? H9B C9 H9C 109.5 . . ? O1 C10 C6 119.58(14) . 10 ? O1 C10 C6 119.58(14) . . ? C6 C10 C6 120.7(3) 10 . ? O1 C11 H11A 109.5 . . ? O1 C11 H11B 109.5 . . ? H11A C11 H11B 109.5 . . ? O1 C11 H11C 109.5 . . ? H11A C11 H11C 109.5 . . ? H11B C11 H11C 109.5 . . ? F3 P1 F3 179.5(2) . 7_445 ? F3 P1 F2 90.27(10) . . ? F3 P1 F2 90.27(10) 7_445 . ? F3 P1 F1 89.73(10) . . ? F3 P1 F1 89.73(10) 7_445 . ? F2 P1 F1 180.0 . . ? F3 P1 F4 90.35(11) . 7_445 ? F3 P1 F4 89.65(11) 7_445 7_445 ? F2 P1 F4 89.99(6) . 7_445 ? F1 P1 F4 90.01(6) . 7_445 ? F3 P1 F4 89.65(11) . . ? F3 P1 F4 90.35(11) 7_445 . ? F2 P1 F4 89.99(6) . . ? F1 P1 F4 90.01(6) . . ? F4 P1 F4 179.98(18) 7_445 . ? C14 C12 C15 143(3) 9_655 2_655 ? C14 C12 C15 143(3) 9_655 9_655 ? C15 C12 C15 57.9(19) 2_655 9_655 ? C14 C12 C13 35(3) 9_655 10 ? C15 C12 C13 112.7(16) 2_655 10 ? C15 C12 C13 124(2) 9_655 10 ? C14 C12 C13 35(3) 9_655 . ? C15 C12 C13 124(2) 2_655 . ? C15 C12 C13 112.7(16) 9_655 . ? C13 C12 C13 21(3) 10 . ? C14 C12 O2 29(3) 9_655 2_655 ? C15 C12 O2 116.3(16) 2_655 2_655 ? C15 C12 O2 131(2) 9_655 2_655 ? C13 C12 O2 6.8(19) 10 2_655 ? C13 C12 O2 23.6(7) . 2_655 ? C14 C12 O2 29(3) 9_655 9_655 ? C15 C12 O2 131(2) 2_655 9_655 ? C15 C12 O2 116.3(16) 9_655 9_655 ? C13 C12 O2 23.6(7) 10 9_655 ? C13 C12 O2 6.8(19) . 9_655 ? O2 C12 O2 24.9(14) 2_655 9_655 ? O2 C13 C13 110(8) 9_655 10 ? O2 C13 O2 84(8) 9_655 2_655 ? C13 C13 O2 26(2) 10 2_655 ? O2 C13 C14 129(9) 9_655 9_655 ? C13 C13 C14 76.4(18) 10 9_655 ? O2 C13 C14 93(2) 2_655 9_655 ? O2 C13 O2 18(5) 9_655 10 ? C13 C13 O2 95(3) 10 10 ? O2 C13 O2 70(3) 2_655 10 ? C14 C13 O2 117.0(19) 9_655 10 ? O2 C13 O2 49(7) 9_655 . ? C13 C13 O2 61.8(9) 10 . ? O2 C13 O2 36(2) 2_655 . ? C14 C13 O2 105.7(15) 9_655 . ? O2 C13 O2 34(2) 10 . ? O2 C13 C12 141(9) 9_655 . ? C13 C13 C12 79.7(14) 10 . ? O2 C13 C12 100(2) 2_655 . ? C14 C13 C12 14.0(12) 9_655 . ? O2 C13 C12 130.7(15) 10 . ? O2 C13 C12 118.6(11) . . ? O2 C13 C13 22(7) 9_655 2_655 ? C13 C13 C13 90.000(3) 10 2_655 ? O2 C13 C13 64(2) 2_655 2_655 ? C14 C13 C13 118(3) 9_655 2_655 ? O2 C13 C13 6(2) 10 2_655 ? O2 C13 C13 28.3(10) . 2_655 ? C12 C13 C13 132(3) . 2_655 ? O2 C13 C13 40(6) 9_655 9_655 ? C13 C13 C13 71(3) 10 9_655 ? O2 C13 C13 45(2) 2_655 9_655 ? C14 C13 C13 111(2) 9_655 9_655 ? O2 C13 C13 24.9(8) 10 9_655 ? O2 C13 C13 9.1(17) . 9_655 ? C12 C13 C13 124.7(19) . 9_655 ? C13 C13 C13 19(3) 2_655 9_655 ? C13 O2 C13 44(9) 9_655 2_655 ? C13 O2 O2 70(8) 9_655 10 ? C13 O2 O2 26(2) 2_655 10 ? C13 O2 O2 156(7) 9_655 2_655 ? C13 O2 O2 115(3) 2_655 2_655 ? O2 O2 O2 90.000(2) 10 2_655 ? C13 O2 O2 118(9) 9_655 9_655 ? C13 O2 O2 75(2) 2_655 9_655 ? O2 O2 O2 49.7(19) 10 9_655 ? O2 O2 O2 40.3(19) 2_655 9_655 ? C13 O2 C13 153(9) 9_655 10 ? C13 O2 C13 110(3) 2_655 10 ? O2 O2 C13 85(3) 10 10 ? O2 O2 C13 6.5(19) 2_655 10 ? O2 O2 C13 35.0(13) 9_655 10 ? C13 O2 C13 131(7) 9_655 . ? C13 O2 C13 87(3) 2_655 . ? O2 O2 C13 61.8(9) 10 . ? O2 O2 C13 28.4(11) 2_655 . ? O2 O2 C13 12(2) 9_655 . ? C13 O2 C13 23(3) 10 . ? C13 O2 C14 40(7) 9_655 . ? C13 O2 C14 56(2) 2_655 . ? O2 O2 C14 73.8(9) 10 . ? O2 O2 C14 122(2) 2_655 . ? O2 O2 C14 103.2(17) 9_655 . ? C13 O2 C14 123.8(16) 10 . ? C13 O2 C14 112.6(9) . . ? C13 O2 C12 32(7) 9_655 9_655 ? C13 O2 C12 56.3(17) 2_655 9_655 ? O2 O2 C12 77.6(7) 10 9_655 ? O2 O2 C12 132(3) 2_655 9_655 ? O2 O2 C12 111.9(17) 9_655 9_655 ? C13 O2 C12 133.7(17) 10 9_655 ? C13 O2 C12 121.9(9) . 9_655 ? C14 O2 C12 9.9(9) . 9_655 ? C12 C14 C13 131(4) 9_655 2_655 ? C12 C14 C13 131(4) 9_655 9_655 ? C13 C14 C13 27(4) 2_655 9_655 ? C12 C14 O2 141(3) 9_655 . ? C13 C14 O2 31.7(10) 2_655 . ? C13 C14 O2 11(2) 9_655 . ? C12 C14 O2 141(3) 9_655 10 ? C13 C14 O2 11(2) 2_655 10 ? C13 C14 O2 31.7(10) 9_655 10 ? O2 C14 O2 32.3(18) . 10 ? C12 C14 C15 26(2) 9_655 10 ? C13 C14 C15 109.5(15) 2_655 10 ? C13 C14 C15 120(2) 9_655 10 ? O2 C14 C15 130.8(12) . 10 ? O2 C14 C15 117.3(8) 10 10 ? C12 C14 C15 26(2) 9_655 . ? C13 C14 C15 120(2) 2_655 . ? C13 C14 C15 109.5(15) 9_655 . ? O2 C14 C15 117.3(8) . . ? O2 C14 C15 130.8(12) 10 . ? C15 C14 C15 41.0(12) 10 . ? C15 C15 C12 61.1(9) 10 9_655 ? C15 C15 C14 69.5(6) 10 . ? C12 C15 C14 11.1(9) 9_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 C4 N1 C2 C3 0.1(3) . . . . ? C1 N1 C2 C3 -175.7(2) . . . . ? N1 C2 C3 N2 0.3(3) . . . . ? C4 N2 C3 C2 -0.7(3) . . . . ? C5 N2 C3 C2 177.7(2) . . . . ? C2 N1 C4 N2 -0.6(3) . . . . ? C1 N1 C4 N2 175.3(2) . . . . ? C2 N1 C4 Ag1 -179.79(18) . . . . ? C1 N1 C4 Ag1 -4.0(3) . . . . ? C3 N2 C4 N1 0.8(3) . . . . ? C5 N2 C4 N1 -177.6(2) . . . . ? C3 N2 C4 Ag1 -179.98(18) . . . . ? C5 N2 C4 Ag1 1.6(3) . . . . ? C4 Ag1 C4 N1 106.3(2) 2_755 . . . ? C4 Ag1 C4 N2 -72.8(2) 2_755 . . . ? C4 N2 C5 C6 126.2(2) . . . . ? C3 N2 C5 C6 -52.0(3) . . . . ? N2 C5 C6 C7 104.3(2) . . . . ? N2 C5 C6 C10 -78.3(3) . . . . ? C10 C6 C7 C8 -0.8(4) . . . . ? C5 C6 C7 C8 176.7(3) . . . . ? C6 C7 C8 C7 -1.9(5) . . . 10 ? C6 C7 C8 C9 178.1(3) . . . . ? C11 O1 C10 C6 -92.2(2) . . . 10 ? C11 O1 C10 C6 92.2(2) . . . . ? C7 C6 C10 O1 179.0(2) . . . . ? C5 C6 C10 O1 1.6(4) . . . . ? C7 C6 C10 C6 3.5(4) . . . 10 ? C5 C6 C10 C6 -173.88(17) . . . 10 ? C14 C12 C13 O2 -34(12) 9_655 . . 9_655 ? C15 C12 C13 O2 -171(14) 2_655 . . 9_655 ? C15 C12 C13 O2 123(13) 9_655 . . 9_655 ? C13 C12 C13 O2 -109(14) 10 . . 9_655 ? O2 C12 C13 O2 -93(13) 2_655 . . 9_655 ? C14 C12 C13 C13 75(3) 9_655 . . 10 ? C15 C12 C13 C13 -61.9(14) 2_655 . . 10 ? C15 C12 C13 C13 -127.5(17) 9_655 . . 10 ? O2 C12 C13 C13 16(4) 2_655 . . 10 ? O2 C12 C13 C13 109(14) 9_655 . . 10 ? C14 C12 C13 O2 59(3) 9_655 . . 2_655 ? C15 C12 C13 O2 -78(4) 2_655 . . 2_655 ? C15 C12 C13 O2 -144(4) 9_655 . . 2_655 ? C13 C12 C13 O2 -16(4) 10 . . 2_655 ? O2 C12 C13 O2 93(13) 9_655 . . 2_655 ? C15 C12 C13 C14 -137(2) 2_655 . . 9_655 ? C15 C12 C13 C14 158(3) 9_655 . . 9_655 ? C13 C12 C13 C14 -75(3) 10 . . 9_655 ? O2 C12 C13 C14 -59(3) 2_655 . . 9_655 ? O2 C12 C13 C14 34(12) 9_655 . . 9_655 ? C14 C12 C13 O2 -14(3) 9_655 . . 10 ? C15 C12 C13 O2 -150(4) 2_655 . . 10 ? C15 C12 C13 O2 144(4) 9_655 . . 10 ? C13 C12 C13 O2 -88(5) 10 . . 10 ? O2 C12 C13 O2 -72(4) 2_655 . . 10 ? O2 C12 C13 O2 21(10) 9_655 . . 10 ? C14 C12 C13 O2 25(2) 9_655 . . . ? C15 C12 C13 O2 -112(2) 2_655 . . . ? C15 C12 C13 O2 -177.3(18) 9_655 . . . ? C13 C12 C13 O2 -50(2) 10 . . . ? O2 C12 C13 O2 -34(3) 2_655 . . . ? O2 C12 C13 O2 59(13) 9_655 . . . ? C14 C12 C13 C13 -5.9(17) 9_655 . . 2_655 ? C15 C12 C13 C13 -142.6(19) 2_655 . . 2_655 ? C15 C12 C13 C13 151.8(18) 9_655 . . 2_655 ? C13 C12 C13 C13 -80.7(19) 10 . . 2_655 ? O2 C12 C13 C13 -64(3) 2_655 . . 2_655 ? O2 C12 C13 C13 29(13) 9_655 . . 2_655 ? C14 C12 C13 C13 17(3) 9_655 . . 9_655 ? C15 C12 C13 C13 -120(4) 2_655 . . 9_655 ? C15 C12 C13 C13 175(4) 9_655 . . 9_655 ? C13 C12 C13 C13 -58(5) 10 . . 9_655 ? O2 C12 C13 C13 -41(3) 2_655 . . 9_655 ? O2 C12 C13 C13 52(10) 9_655 . . 9_655 ? O2 C13 O2 C13 0.000(16) 9_655 . . 9_655 ? C13 C13 O2 C13 167(10) 10 . . 9_655 ? O2 C13 O2 C13 159(15) 2_655 . . 9_655 ? C14 C13 O2 C13 -128(12) 9_655 . . 9_655 ? O2 C13 O2 C13 -13(10) 10 . . 9_655 ? C12 C13 O2 C13 -134(12) . . . 9_655 ? C13 C13 O2 C13 -8(7) 2_655 . . 9_655 ? O2 C13 O2 C13 8(7) 9_655 . . 2_655 ? C13 C13 O2 C13 175(3) 10 . . 2_655 ? O2 C13 O2 C13 168(8) 2_655 . . 2_655 ? C14 C13 O2 C13 -120(5) 9_655 . . 2_655 ? O2 C13 O2 C13 -5(3) 10 . . 2_655 ? C12 C13 O2 C13 -126(5) . . . 2_655 ? C13 C13 O2 C13 8(7) 9_655 . . 2_655 ? O2 C13 O2 O2 13(10) 9_655 . . 10 ? C13 C13 O2 O2 180.000(9) 10 . . 10 ? O2 C13 O2 O2 172(5) 2_655 . . 10 ? C14 C13 O2 O2 -115(3) 9_655 . . 10 ? C12 C13 O2 O2 -121(3) . . . 10 ? C13 C13 O2 O2 5(3) 2_655 . . 10 ? C13 C13 O2 O2 13(10) 9_655 . . 10 ? O2 C13 O2 O2 -159(15) 9_655 . . 2_655 ? C13 C13 O2 O2 8(5) 10 . . 2_655 ? C14 C13 O2 O2 72(4) 9_655 . . 2_655 ? O2 C13 O2 O2 -172(5) 10 . . 2_655 ? C12 C13 O2 O2 66(4) . . . 2_655 ? C13 C13 O2 O2 -168(8) 2_655 . . 2_655 ? C13 C13 O2 O2 -159(15) 9_655 . . 2_655 ? C13 C13 O2 O2 167(10) 10 . . 9_655 ? O2 C13 O2 O2 159(15) 2_655 . . 9_655 ? C14 C13 O2 O2 -128(12) 9_655 . . 9_655 ? O2 C13 O2 O2 -13(10) 10 . . 9_655 ? C12 C13 O2 O2 -134(12) . . . 9_655 ? C13 C13 O2 O2 -8(7) 2_655 . . 9_655 ? C13 C13 O2 O2 0.000(16) 9_655 . . 9_655 ? O2 C13 O2 C13 -167(10) 9_655 . . 10 ? O2 C13 O2 C13 -8(5) 2_655 . . 10 ? C14 C13 O2 C13 65(3) 9_655 . . 10 ? O2 C13 O2 C13 180.000(8) 10 . . 10 ? C12 C13 O2 C13 59(3) . . . 10 ? C13 C13 O2 C13 -175(3) 2_655 . . 10 ? C13 C13 O2 C13 -167(10) 9_655 . . 10 ? O2 C13 O2 C14 -43(10) 9_655 . . . ? C13 C13 O2 C14 124.4(10) 10 . . . ? O2 C13 O2 C14 117(5) 2_655 . . . ? C14 C13 O2 C14 -171(3) 9_655 . . . ? O2 C13 O2 C14 -55.6(10) 10 . . . ? C12 C13 O2 C14 -177(3) . . . . ? C13 C13 O2 C14 -51(3) 2_655 . . . ? C13 C13 O2 C14 -43(10) 9_655 . . . ? O2 C13 O2 C12 -39(10) 9_655 . . 9_655 ? C13 C13 O2 C12 128.4(10) 10 . . 9_655 ? O2 C13 O2 C12 121(5) 2_655 . . 9_655 ? C14 C13 O2 C12 -167(3) 9_655 . . 9_655 ? O2 C13 O2 C12 -51.6(10) 10 . . 9_655 ? C12 C13 O2 C12 -173(3) . . . 9_655 ? C13 C13 O2 C12 -47(3) 2_655 . . 9_655 ? C13 C13 O2 C12 -39(10) 9_655 . . 9_655 ? C13 O2 C14 C12 33(14) 9_655 . . 9_655 ? C13 O2 C14 C12 90(5) 2_655 . . 9_655 ? O2 O2 C14 C12 111(3) 10 . . 9_655 ? O2 O2 C14 C12 -170(3) 2_655 . . 9_655 ? O2 O2 C14 C12 151(3) 9_655 . . 9_655 ? C13 O2 C14 C12 -177(3) 10 . . 9_655 ? C13 O2 C14 C12 160(3) . . . 9_655 ? C13 O2 C14 C13 -57(15) 9_655 . . 2_655 ? O2 O2 C14 C13 21(4) 10 . . 2_655 ? O2 O2 C14 C13 100(3) 2_655 . . 2_655 ? O2 O2 C14 C13 61(2) 9_655 . . 2_655 ? C13 O2 C14 C13 93(3) 10 . . 2_655 ? C13 O2 C14 C13 70(5) . . . 2_655 ? C12 O2 C14 C13 -90(5) 9_655 . . 2_655 ? C13 O2 C14 C13 57(15) 2_655 . . 9_655 ? O2 O2 C14 C13 78(12) 10 . . 9_655 ? O2 O2 C14 C13 157(13) 2_655 . . 9_655 ? O2 O2 C14 C13 118(14) 9_655 . . 9_655 ? C13 O2 C14 C13 150(15) 10 . . 9_655 ? C13 O2 C14 C13 127(12) . . . 9_655 ? C12 O2 C14 C13 -33(14) 9_655 . . 9_655 ? C13 O2 C14 O2 -78(12) 9_655 . . 10 ? C13 O2 C14 O2 -21(4) 2_655 . . 10 ? O2 O2 C14 O2 79.4(14) 2_655 . . 10 ? O2 O2 C14 O2 41(3) 9_655 . . 10 ? C13 O2 C14 O2 72(3) 10 . . 10 ? C13 O2 C14 O2 49.2(10) . . . 10 ? C12 O2 C14 O2 -111(3) 9_655 . . 10 ? C13 O2 C14 C15 -1(13) 9_655 . . 10 ? C13 O2 C14 C15 56(4) 2_655 . . 10 ? O2 O2 C14 C15 76.6(11) 10 . . 10 ? O2 O2 C14 C15 156.0(12) 2_655 . . 10 ? O2 O2 C14 C15 117(2) 9_655 . . 10 ? C13 O2 C14 C15 148(3) 10 . . 10 ? C13 O2 C14 C15 125.8(16) . . . 10 ? C12 O2 C14 C15 -34(3) 9_655 . . 10 ? C13 O2 C14 C15 46(13) 9_655 . . . ? C13 O2 C14 C15 103(4) 2_655 . . . ? O2 O2 C14 C15 124.1(11) 10 . . . ? O2 O2 C14 C15 -156.5(12) 2_655 . . . ? O2 O2 C14 C15 165(2) 9_655 . . . ? C13 O2 C14 C15 -164(3) 10 . . . ? C13 O2 C14 C15 173.2(13) . . . . ? C12 O2 C14 C15 13(3) 9_655 . . . ? C12 C14 C15 C15 39(6) 9_655 . . 10 ? C13 C14 C15 C15 -85.7(19) 2_655 . . 10 ? C13 C14 C15 C15 -113(2) 9_655 . . 10 ? O2 C14 C15 C15 -121.9(13) . . . 10 ? O2 C14 C15 C15 -86.0(13) 10 . . 10 ? C13 C14 C15 C12 -124(7) 2_655 . . 9_655 ? C13 C14 C15 C12 -152(7) 9_655 . . 9_655 ? O2 C14 C15 C12 -161(7) . . . 9_655 ? O2 C14 C15 C12 -125(6) 10 . . 9_655 ? C15 C14 C15 C12 -39(6) 10 . . 9_655 ? _diffrn_measured_fraction_theta_max 0.998 _diffrn_reflns_theta_full 25.03 _diffrn_measured_fraction_theta_full 0.998 _refine_diff_density_max 0.836 _refine_diff_density_min -0.405 _refine_diff_density_rms 0.073 _database_code_depnum_ccdc_archive 'CCDC 898036' ####################################################################### # # 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_shelx _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common complexes _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C42 H56 Ag2 F12 N8 O2 P2' _chemical_formula_weight 1210.63 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Ag Ag -0.8971 1.1015 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M P2(1)/n loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, -y-1/2, z-1/2' _cell_length_a 20.903(4) _cell_length_b 10.785(3) _cell_length_c 21.922(7) _cell_angle_alpha 90.00 _cell_angle_beta 90.808(13) _cell_angle_gamma 90.00 _cell_volume 4942(2) _cell_formula_units_Z 4 _cell_measurement_temperature 113(2) _cell_measurement_reflns_used 10424 _cell_measurement_theta_min 1.3 _cell_measurement_theta_max 25.2 _exptl_crystal_description Prism _exptl_crystal_colour Colorless _exptl_crystal_size_max 0.18 _exptl_crystal_size_mid 0.16 _exptl_crystal_size_min 0.12 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.627 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 2448 _exptl_absorpt_coefficient_mu 0.947 _exptl_absorpt_correction_type Multi-scan _exptl_absorpt_correction_T_min 0.8480 _exptl_absorpt_correction_T_max 0.8948 _exptl_absorpt_process_details CrystalClear _exptl_special_details ; ? ; _diffrn_ambient_temperature 113(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 'Rigaku Saturn' _diffrn_measurement_method '\w and \f scans' _diffrn_detector_area_resol_mean 7.31 _diffrn_standards_number 0 _diffrn_standards_interval_count 0 _diffrn_standards_interval_time 0 _diffrn_standards_decay_% 0 _diffrn_reflns_number 29406 _diffrn_reflns_av_R_equivalents 0.0889 _diffrn_reflns_av_sigmaI/netI 0.0957 _diffrn_reflns_limit_h_min -24 _diffrn_reflns_limit_h_max 24 _diffrn_reflns_limit_k_min -12 _diffrn_reflns_limit_k_max 10 _diffrn_reflns_limit_l_min -25 _diffrn_reflns_limit_l_max 23 _diffrn_reflns_theta_min 1.34 _diffrn_reflns_theta_max 24.99 _reflns_number_total 8468 _reflns_number_gt 5971 _reflns_threshold_expression >2sigma(I) _computing_data_collection CrystalClear _computing_cell_refinement CrystalClear _computing_data_reduction CrystalStructure _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics ? _computing_publication_material 'CrystalStructure 3.7.0' _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^)+(0.0463P)^2^+105.7685P] 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 8468 _refine_ls_number_parameters 760 _refine_ls_number_restraints 470 _refine_ls_R_factor_all 0.1667 _refine_ls_R_factor_gt 0.1235 _refine_ls_wR_factor_ref 0.2438 _refine_ls_wR_factor_gt 0.2169 _refine_ls_goodness_of_fit_ref 1.032 _refine_ls_restrained_S_all 1.174 _refine_ls_shift/su_max 0.002 _refine_ls_shift/su_mean 0.000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Ag1 Ag 0.49905(5) 0.04252(11) 0.09401(6) 0.0427(3) Uani 1 1 d . . . Ag2 Ag 0.49942(5) 0.04404(10) 0.40606(6) 0.0427(3) Uani 1 1 d . . . O1 O 0.4569(5) 0.2211(9) 0.2529(7) 0.068(4) Uani 1 1 d . . . O2 O 0.5997(4) 0.0898(10) 0.2479(6) 0.058(3) Uani 1 1 d . . . N1 N 0.3540(6) 0.0990(11) 0.0783(6) 0.040(3) Uani 1 1 d . . . N2 N 0.4017(5) 0.2588(11) 0.1122(6) 0.045(3) Uani 1 1 d . . . N3 N 0.4027(6) 0.2624(12) 0.3900(6) 0.047(3) Uani 1 1 d . . . N4 N 0.3558(5) 0.1027(12) 0.4252(6) 0.045(3) Uani 1 1 d . . . N5 N 0.5881(5) -0.1787(11) 0.0670(6) 0.040(3) Uani 1 1 d . . . N6 N 0.6441(5) -0.0334(11) 0.1085(6) 0.037(3) Uani 1 1 d . . . N7 N 0.6438(5) -0.0336(10) 0.3907(6) 0.042(3) Uani 1 1 d . . . N8 N 0.5874(5) -0.1815(11) 0.4297(5) 0.037(3) Uani 1 1 d . . . C1 C 0.3411(7) -0.0268(14) 0.0554(7) 0.047(4) Uani 1 1 d . . . H1A H 0.3239 -0.0220 0.0136 0.071 Uiso 1 1 calc R . . H1B H 0.3099 -0.0675 0.0816 0.071 Uiso 1 1 calc R . . H1C H 0.3810 -0.0747 0.0556 0.071 Uiso 1 1 calc R . . C2 C 0.3076(7) 0.1891(16) 0.0861(9) 0.064(5) Uani 1 1 d . . . H2 H 0.2629 0.1806 0.0786 0.077 Uiso 1 1 calc R . . C3 C 0.3376(7) 0.2887(16) 0.1060(9) 0.060(5) Uani 1 1 d . . . H3 H 0.3187 0.3667 0.1146 0.072 Uiso 1 1 calc R . . C4 C 0.4129(6) 0.1392(14) 0.0941(8) 0.049(4) Uani 1 1 d . . . C5 C 0.4502(7) 0.3454(14) 0.1365(8) 0.052(4) Uani 1 1 d . . . H5A H 0.4578 0.4107 0.1057 0.062 Uiso 1 1 calc R . . H5B H 0.4908 0.2998 0.1427 0.062 Uiso 1 1 calc R . . C6 C 0.4321(6) 0.4072(14) 0.1964(9) 0.048(4) Uani 1 1 d . . . C7 C 0.4114(6) 0.5308(14) 0.1956(8) 0.043(4) Uani 1 1 d . . . H7 H 0.4061 0.5721 0.1576 0.051 Uiso 1 1 calc R . . C8 C 0.3978(7) 0.5968(13) 0.2513(9) 0.052(5) Uani 1 1 d . A . C9 C 0.4117(7) 0.5308(14) 0.3038(8) 0.047(4) Uani 1 1 d . . . H9 H 0.4064 0.5733 0.3413 0.057 Uiso 1 1 calc R . . C10 C 0.4327(6) 0.4090(13) 0.3077(8) 0.040(4) Uani 1 1 d . . . C11 C 0.4395(6) 0.3458(13) 0.2528(9) 0.046(4) Uani 1 1 d . . . C12 C 0.4027(8) 0.1388(16) 0.2529(9) 0.065(5) Uani 1 1 d U . . H12A H 0.3712 0.1687 0.2821 0.098 Uiso 1 1 calc R . . H12B H 0.4168 0.0553 0.2645 0.098 Uiso 1 1 calc R . . H12C H 0.3833 0.1363 0.2120 0.098 Uiso 1 1 calc R . . C13 C 0.3710(7) 0.7263(15) 0.2473(7) 0.061(4) Uani 1 1 d DU . . C14 C 0.4129(15) 0.795(3) 0.2004(13) 0.062(7) Uani 0.548(18) 1 d PDU A 1 H14D H 0.4556 0.8050 0.2163 0.093 Uiso 0.548(18) 1 d PR A 1 H14E H 0.4141 0.7469 0.1635 0.093 Uiso 0.548(18) 1 d PR A 1 H14F H 0.3946 0.8747 0.1919 0.093 Uiso 0.548(18) 1 d PR A 1 C15 C 0.3669(16) 0.791(3) 0.3091(10) 0.058(6) Uani 0.548(18) 1 d PDU A 1 H15D H 0.4093 0.7952 0.3264 0.087 Uiso 0.548(18) 1 d PR A 1 H15E H 0.3504 0.8740 0.3042 0.087 Uiso 0.548(18) 1 d PR A 1 H15F H 0.3397 0.7452 0.3357 0.087 Uiso 0.548(18) 1 d PR A 1 C16 C 0.3047(11) 0.719(3) 0.2153(15) 0.066(7) Uani 0.548(18) 1 d PDU A 1 H16D H 0.2758 0.6776 0.2421 0.100 Uiso 0.548(18) 1 d PR A 1 H16E H 0.2888 0.8008 0.2064 0.100 Uiso 0.548(18) 1 d PR A 1 H16F H 0.3083 0.6730 0.1781 0.100 Uiso 0.548(18) 1 d PR A 1 C14' C 0.369(2) 0.796(3) 0.1865(12) 0.063(8) Uani 0.452(18) 1 d PDU A 2 H14A H 0.3437 0.7507 0.1574 0.095 Uiso 0.452(18) 1 d PR A 2 H14B H 0.3509 0.8772 0.1921 0.095 Uiso 0.452(18) 1 d PR A 2 H14C H 0.4120 0.8043 0.1718 0.095 Uiso 0.452(18) 1 d PR A 2 C15' C 0.4122(18) 0.791(3) 0.2973(15) 0.063(8) Uani 0.452(18) 1 d PDU A 2 H15A H 0.4554 0.8029 0.2845 0.094 Uiso 0.452(18) 1 d PR A 2 H15B H 0.3935 0.8695 0.3072 0.094 Uiso 0.452(18) 1 d PR A 2 H15C H 0.4119 0.7383 0.3327 0.094 Uiso 0.452(18) 1 d PR A 2 C16' C 0.3063(12) 0.721(4) 0.2808(18) 0.066(7) Uani 0.452(18) 1 d PDU A 2 H16A H 0.2754 0.6833 0.2537 0.099 Uiso 0.452(18) 1 d PR A 2 H16B H 0.3106 0.6714 0.3171 0.099 Uiso 0.452(18) 1 d PR A 2 H16C H 0.2922 0.8026 0.2915 0.099 Uiso 0.452(18) 1 d PR A 2 C17 C 0.4517(7) 0.3478(14) 0.3664(8) 0.050(4) Uani 1 1 d . . . H17A H 0.4918 0.3009 0.3602 0.060 Uiso 1 1 calc R . . H17B H 0.4605 0.4126 0.3974 0.060 Uiso 1 1 calc R . . C18 C 0.3392(7) 0.2957(15) 0.3982(8) 0.054(5) Uani 1 1 d . . . H18 H 0.3204 0.3745 0.3907 0.065 Uiso 1 1 calc R . . C19 C 0.3094(8) 0.1915(15) 0.4193(8) 0.058(5) Uani 1 1 d . . . H19 H 0.2652 0.1825 0.4281 0.069 Uiso 1 1 calc R . . C20 C 0.4134(7) 0.1448(13) 0.4073(7) 0.041(4) Uani 1 1 d . . . C21 C 0.3422(7) -0.0209(12) 0.4476(7) 0.041(4) Uani 1 1 d . . . H21A H 0.3256 -0.0721 0.4140 0.062 Uiso 1 1 calc R . . H21B H 0.3103 -0.0161 0.4798 0.062 Uiso 1 1 calc R . . H21C H 0.3816 -0.0581 0.4641 0.062 Uiso 1 1 calc R . . C22 C 0.5332(6) -0.2531(14) 0.0473(9) 0.054(5) Uani 1 1 d . . . H22A H 0.5116 -0.2863 0.0832 0.080 Uiso 1 1 calc R . . H22B H 0.5479 -0.3218 0.0218 0.080 Uiso 1 1 calc R . . H22C H 0.5034 -0.2012 0.0238 0.080 Uiso 1 1 calc R . . C23 C 0.6521(6) -0.2208(14) 0.0695(8) 0.047(4) Uani 1 1 d . . . H23 H 0.6680 -0.2986 0.0562 0.057 Uiso 1 1 calc R . . C24 C 0.6858(6) -0.1272(14) 0.0947(8) 0.047(4) Uani 1 1 d . . . H24 H 0.7308 -0.1262 0.1017 0.056 Uiso 1 1 calc R . . C25 C 0.5824(6) -0.0634(12) 0.0913(6) 0.033(3) Uani 1 1 d . . . C26 C 0.6640(7) 0.0875(13) 0.1338(7) 0.044(4) Uani 1 1 d . . . H26A H 0.6258 0.1407 0.1382 0.053 Uiso 1 1 calc R . . H26B H 0.6930 0.1286 0.1047 0.053 Uiso 1 1 calc R . . C27 C 0.6980(7) 0.0761(11) 0.1955(8) 0.041(4) Uani 1 1 d . . . C28 C 0.7648(6) 0.0689(12) 0.1970(7) 0.035(3) Uani 1 1 d . . . H28 H 0.7871 0.0687 0.1596 0.042 Uiso 1 1 calc R . . C29 C 0.7999(6) 0.0619(11) 0.2513(7) 0.033(3) Uani 1 1 d . . . C30 C 0.7641(6) 0.0665(11) 0.3062(7) 0.038(4) Uani 1 1 d . . . H30 H 0.7863 0.0632 0.3443 0.046 Uiso 1 1 calc R . . C31 C 0.6984(6) 0.0754(12) 0.3055(8) 0.040(4) Uani 1 1 d . . . C32 C 0.6651(6) 0.0770(12) 0.2487(8) 0.038(3) Uani 1 1 d . . . C33 C 0.5657(8) -0.0222(16) 0.2481(9) 0.060(5) Uani 1 1 d U . . H33A H 0.5847 -0.0797 0.2189 0.089 Uiso 1 1 calc R . . H33B H 0.5210 -0.0066 0.2366 0.089 Uiso 1 1 calc R . . H33C H 0.5678 -0.0585 0.2891 0.089 Uiso 1 1 calc R . . C34 C 0.8736(7) 0.0419(14) 0.2530(8) 0.044(3) Uani 1 1 d U . . C35 C 0.8841(8) -0.0995(15) 0.2527(8) 0.056(4) Uani 1 1 d U . . H35A H 0.8582 -0.1378 0.2845 0.084 Uiso 1 1 calc R . . H35B H 0.9294 -0.1177 0.2605 0.084 Uiso 1 1 calc R . . H35C H 0.8713 -0.1331 0.2128 0.084 Uiso 1 1 calc R . . C36 C 0.9051(7) 0.0991(16) 0.1953(8) 0.059(4) Uani 1 1 d U . . H36A H 0.8892 0.0560 0.1588 0.088 Uiso 1 1 calc R . . H36B H 0.9517 0.0900 0.1985 0.088 Uiso 1 1 calc R . . H36C H 0.8941 0.1873 0.1926 0.088 Uiso 1 1 calc R . . C37 C 0.9054(8) 0.0971(17) 0.3099(9) 0.064(5) Uani 1 1 d U . . H37A H 0.8943 0.1851 0.3131 0.096 Uiso 1 1 calc R . . H37B H 0.9520 0.0885 0.3072 0.096 Uiso 1 1 calc R . . H37C H 0.8905 0.0531 0.3462 0.096 Uiso 1 1 calc R . . C38 C 0.6633(6) 0.0868(14) 0.3652(9) 0.054(5) Uani 1 1 d . . . H38A H 0.6913 0.1297 0.3953 0.065 Uiso 1 1 calc R . . H38B H 0.6247 0.1387 0.3586 0.065 Uiso 1 1 calc R . . C39 C 0.6845(6) -0.1317(15) 0.4019(7) 0.046(4) Uani 1 1 d . . . H39 H 0.7287 -0.1348 0.3929 0.055 Uiso 1 1 calc R . . C40 C 0.6498(6) -0.2229(13) 0.4283(8) 0.046(4) Uani 1 1 d . . . H40 H 0.6655 -0.3002 0.4430 0.055 Uiso 1 1 calc R . . C41 C 0.5824(7) -0.0631(13) 0.4062(6) 0.035(3) Uani 1 1 d . . . C42 C 0.5331(7) -0.2558(14) 0.4488(8) 0.052(4) Uani 1 1 d . . . H42A H 0.4953 -0.2026 0.4523 0.078 Uiso 1 1 calc R . . H42B H 0.5428 -0.2938 0.4885 0.078 Uiso 1 1 calc R . . H42C H 0.5246 -0.3209 0.4186 0.078 Uiso 1 1 calc R . . P1 P 0.36337(17) 0.6251(3) 0.5141(2) 0.0460(11) Uani 1 1 d D . . F1 F 0.3533(6) 0.6052(12) 0.5845(4) 0.086(4) Uani 0.803(12) 1 d PDU B 3 F2 F 0.4197(5) 0.5321(10) 0.5152(6) 0.095(5) Uani 0.803(12) 1 d PDU B 3 F3 F 0.3741(5) 0.6525(11) 0.4459(3) 0.079(4) Uani 0.803(12) 1 d PDU B 3 F4 F 0.3073(4) 0.7223(8) 0.5137(5) 0.045(3) Uani 0.803(12) 1 d PDU B 3 F5 F 0.3152(4) 0.5206(8) 0.4999(6) 0.077(4) Uani 0.803(12) 1 d PDU B 3 F6 F 0.4118(4) 0.7334(9) 0.5312(5) 0.064(4) Uani 0.803(12) 1 d PDU B 3 F1' F 0.3335(15) 0.533(3) 0.5573(15) 0.073(9) Uani 0.197(12) 1 d PDU B 4 F2' F 0.4184(14) 0.522(3) 0.4979(18) 0.089(12) Uani 0.197(12) 1 d PDU B 4 F3' F 0.3935(15) 0.713(3) 0.4689(15) 0.073(9) Uani 0.197(12) 1 d PDU B 4 F4' F 0.3089(13) 0.724(3) 0.5285(17) 0.054(11) Uani 0.197(12) 1 d PDU B 4 F5' F 0.3133(15) 0.580(4) 0.4607(14) 0.082(9) Uani 0.197(12) 1 d PDU B 4 F6' F 0.4016(16) 0.690(3) 0.5694(13) 0.078(9) Uani 0.197(12) 1 d PDU B 4 P2 P 0.36270(17) 0.6211(4) 0.9912(2) 0.0553(13) Uani 1 1 d D . . F7 F 0.4215(7) 0.5338(17) 0.9799(11) 0.067(5) Uani 0.559(14) 1 d PDU C 5 F8 F 0.3522(9) 0.608(2) 0.9199(5) 0.077(5) Uani 0.559(14) 1 d PDU C 5 F9 F 0.3088(15) 0.723(3) 0.9920(14) 0.045(6) Uani 0.559(14) 1 d PDU C 5 F10 F 0.3740(13) 0.661(3) 1.0590(7) 0.082(7) Uani 0.559(14) 1 d PDU C 5 F11 F 0.3124(8) 0.5168(15) 1.0008(12) 0.072(5) Uani 0.559(14) 1 d PDU C 5 F12 F 0.4080(7) 0.7344(13) 0.9711(9) 0.049(4) Uani 0.559(14) 1 d PDU C 5 F7' F 0.4113(10) 0.5157(18) 1.0124(11) 0.055(6) Uani 0.441(14) 1 d PDU C 6 F8' F 0.3272(10) 0.5207(18) 0.9515(12) 0.067(6) Uani 0.441(14) 1 d PDU C 6 F9' F 0.3064(19) 0.715(4) 0.9776(19) 0.046(8) Uani 0.441(14) 1 d PDU C 6 F10' F 0.3931(16) 0.684(3) 1.0491(11) 0.082(9) Uani 0.441(14) 1 d PDU C 6 F11' F 0.3209(10) 0.550(2) 1.0407(11) 0.067(6) Uani 0.441(14) 1 d PDU C 6 F12' F 0.4126(10) 0.678(3) 0.9473(11) 0.073(6) Uani 0.441(14) 1 d PDU C 6 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 0.0288(6) 0.0404(7) 0.0588(9) -0.0013(6) 0.0006(5) 0.0060(5) Ag2 0.0280(6) 0.0383(7) 0.0618(9) 0.0014(6) 0.0027(5) 0.0062(5) O1 0.045(6) 0.028(6) 0.130(12) 0.000(7) -0.001(7) 0.002(5) O2 0.016(5) 0.045(6) 0.114(11) -0.007(6) -0.005(5) 0.000(4) N1 0.047(7) 0.032(7) 0.041(8) -0.009(6) -0.006(6) 0.008(5) N2 0.033(6) 0.034(7) 0.070(10) -0.011(6) 0.002(6) 0.004(5) N3 0.044(7) 0.053(8) 0.045(9) 0.014(6) 0.006(6) 0.017(6) N4 0.038(7) 0.050(8) 0.048(9) 0.001(6) 0.013(6) 0.006(6) N5 0.025(6) 0.048(7) 0.047(8) -0.001(6) 0.006(5) -0.002(5) N6 0.029(6) 0.038(7) 0.044(8) 0.007(6) -0.001(5) -0.009(5) N7 0.026(6) 0.031(6) 0.068(9) -0.007(6) 0.007(6) -0.006(5) N8 0.034(6) 0.046(7) 0.029(7) 0.002(6) 0.001(5) 0.002(5) C1 0.048(9) 0.051(10) 0.042(10) 0.008(8) -0.002(7) 0.008(8) C2 0.032(8) 0.049(10) 0.110(17) -0.009(10) -0.015(9) 0.020(8) C3 0.049(10) 0.046(10) 0.086(15) -0.011(9) -0.017(9) 0.023(8) C4 0.026(7) 0.036(8) 0.086(14) -0.004(8) -0.003(7) 0.010(6) C5 0.040(8) 0.043(9) 0.073(13) -0.016(8) 0.005(8) 0.005(7) C6 0.017(6) 0.036(8) 0.090(14) -0.015(9) -0.003(7) -0.006(6) C7 0.037(8) 0.036(8) 0.054(11) 0.010(8) -0.003(7) -0.009(7) C8 0.039(8) 0.024(8) 0.093(15) 0.007(9) 0.000(8) -0.003(6) C9 0.036(8) 0.033(8) 0.074(13) -0.004(8) 0.003(7) -0.004(7) C10 0.025(7) 0.040(8) 0.055(11) 0.011(8) 0.002(6) -0.003(6) C11 0.025(7) 0.033(8) 0.080(14) 0.007(8) -0.004(7) 0.001(6) C12 0.068(9) 0.051(8) 0.076(10) 0.003(8) 0.004(8) -0.008(7) C13 0.062(7) 0.051(6) 0.069(7) 0.002(6) 0.001(6) 0.007(6) C14 0.070(10) 0.052(10) 0.065(11) 0.001(9) -0.004(9) 0.002(9) C15 0.064(9) 0.051(9) 0.060(10) 0.001(8) 0.009(8) 0.004(8) C16 0.068(10) 0.063(10) 0.068(11) -0.001(9) -0.005(9) 0.014(9) C14' 0.067(11) 0.053(11) 0.069(11) 0.002(9) -0.003(9) 0.002(9) C15' 0.067(11) 0.054(11) 0.067(11) 0.001(9) 0.001(9) 0.007(9) C16' 0.066(10) 0.062(10) 0.069(10) 0.001(9) 0.002(9) 0.010(8) C17 0.037(8) 0.037(9) 0.077(13) 0.009(8) -0.001(8) -0.002(7) C18 0.057(10) 0.055(10) 0.052(11) 0.032(9) 0.012(8) 0.029(8) C19 0.048(9) 0.052(10) 0.074(14) 0.022(9) 0.013(9) 0.013(8) C20 0.042(8) 0.039(9) 0.044(10) 0.002(7) 0.014(7) 0.009(7) C21 0.040(8) 0.033(8) 0.051(10) 0.001(7) 0.007(7) 0.005(6) C22 0.029(7) 0.038(9) 0.095(15) -0.017(9) 0.005(8) -0.011(7) C23 0.031(7) 0.041(9) 0.070(12) -0.003(8) 0.008(7) 0.008(7) C24 0.023(7) 0.049(9) 0.067(12) 0.014(8) 0.002(7) 0.016(7) C25 0.038(7) 0.034(8) 0.028(8) -0.002(6) 0.018(6) 0.012(6) C26 0.037(8) 0.038(8) 0.058(11) 0.011(7) 0.003(7) -0.006(6) C27 0.046(8) 0.012(6) 0.066(12) 0.001(6) -0.012(8) -0.006(6) C28 0.030(7) 0.032(7) 0.043(10) -0.004(6) 0.013(6) -0.007(6) C29 0.040(7) 0.017(6) 0.043(9) -0.006(6) 0.006(7) 0.002(5) C30 0.030(7) 0.020(7) 0.064(11) -0.003(6) -0.010(7) -0.009(6) C31 0.039(8) 0.017(6) 0.063(11) 0.001(6) 0.012(7) -0.004(6) C32 0.033(7) 0.029(7) 0.053(11) 0.000(7) 0.006(7) 0.005(6) C33 0.054(8) 0.059(8) 0.066(9) 0.001(7) 0.002(7) -0.010(7) C34 0.036(6) 0.042(6) 0.052(7) 0.000(6) 0.006(5) 0.009(5) C35 0.050(7) 0.053(8) 0.065(9) 0.006(7) 0.000(7) 0.007(6) C36 0.045(7) 0.060(8) 0.070(9) 0.002(7) -0.001(7) -0.001(6) C37 0.050(7) 0.069(8) 0.073(9) 0.002(7) 0.003(7) 0.001(7) C38 0.024(7) 0.042(9) 0.096(15) -0.006(9) 0.003(8) 0.001(6) C39 0.026(7) 0.058(10) 0.054(11) -0.009(8) -0.002(7) 0.012(7) C40 0.027(7) 0.033(8) 0.077(13) 0.016(8) 0.003(7) 0.004(6) C41 0.048(8) 0.042(8) 0.016(8) -0.010(6) 0.001(6) 0.004(7) C42 0.036(8) 0.044(9) 0.076(13) -0.012(8) 0.018(8) -0.012(7) P1 0.038(2) 0.038(2) 0.062(3) 0.013(2) 0.0077(19) 0.0041(17) F1 0.091(7) 0.094(8) 0.073(8) 0.023(7) 0.005(6) 0.000(7) F2 0.072(7) 0.094(8) 0.120(9) 0.019(7) 0.009(7) 0.027(6) F3 0.082(7) 0.091(8) 0.064(7) -0.032(6) -0.009(6) 0.018(6) F4 0.035(5) 0.044(6) 0.055(7) -0.006(5) 0.002(5) 0.007(4) F5 0.069(6) 0.050(6) 0.114(9) -0.009(6) 0.002(6) -0.001(5) F6 0.046(5) 0.082(7) 0.064(7) -0.008(6) 0.008(5) -0.010(5) F1' 0.074(12) 0.065(12) 0.080(12) 0.006(9) 0.007(9) -0.003(9) F2' 0.080(14) 0.089(14) 0.098(15) 0.009(10) 0.007(10) 0.016(10) F3' 0.070(11) 0.076(12) 0.074(12) 0.000(9) 0.006(9) 0.000(9) F4' 0.050(14) 0.051(14) 0.060(14) -0.003(10) 0.002(10) 0.003(10) F5' 0.079(12) 0.082(12) 0.085(12) -0.002(9) -0.006(10) 0.003(9) F6' 0.076(12) 0.085(12) 0.074(12) 0.001(9) -0.006(9) -0.006(9) P2 0.031(2) 0.045(2) 0.089(4) -0.021(2) 0.000(2) 0.0044(18) F7 0.052(8) 0.069(9) 0.080(10) 0.007(8) 0.018(8) 0.012(7) F8 0.068(8) 0.078(9) 0.086(9) -0.008(8) 0.010(7) 0.006(7) F9 0.047(8) 0.039(8) 0.050(12) -0.002(8) 0.012(8) 0.002(7) F10 0.086(10) 0.086(10) 0.074(10) -0.001(8) 0.001(8) 0.000(8) F11 0.071(8) 0.060(8) 0.086(10) -0.003(8) 0.002(8) -0.010(7) F12 0.031(6) 0.056(8) 0.060(9) -0.002(7) 0.006(6) -0.004(6) F7' 0.046(8) 0.066(9) 0.052(10) -0.004(8) 0.014(8) 0.023(7) F8' 0.071(9) 0.061(9) 0.069(10) -0.021(8) -0.010(8) 0.008(8) F9' 0.043(10) 0.043(10) 0.051(13) -0.005(9) 0.003(9) -0.001(8) F10' 0.081(12) 0.084(12) 0.080(12) -0.003(9) 0.002(9) -0.004(9) F11' 0.067(9) 0.065(9) 0.071(10) 0.017(8) 0.002(8) -0.001(8) F12' 0.056(9) 0.093(10) 0.070(10) -0.004(8) 0.020(8) 0.008(8) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Ag1 C4 2.082(13) . ? Ag1 C25 2.085(12) . ? Ag2 C41 2.084(14) . ? Ag2 C20 2.102(14) . ? O1 C11 1.393(17) . ? O1 C12 1.440(19) . ? O2 C32 1.373(15) . ? O2 C33 1.401(18) . ? N1 C4 1.345(17) . ? N1 C2 1.385(18) . ? N1 C1 1.470(18) . ? N2 C4 1.371(18) . ? N2 C3 1.382(18) . ? N2 C5 1.473(18) . ? N3 C20 1.341(18) . ? N3 C18 1.389(18) . ? N3 C17 1.477(18) . ? N4 C20 1.350(18) . ? N4 C19 1.368(19) . ? N4 C21 1.450(18) . ? N5 C25 1.359(17) . ? N5 C23 1.413(17) . ? N5 C22 1.461(17) . ? N6 C24 1.372(18) . ? N6 C25 1.377(17) . ? N6 C26 1.475(18) . ? N7 C41 1.369(17) . ? N7 C39 1.378(18) . ? N7 C38 1.473(19) . ? N8 C40 1.380(16) . ? N8 C41 1.381(18) . ? N8 C42 1.457(17) . ? C1 H1A 0.9800 . ? C1 H1B 0.9800 . ? C1 H1C 0.9800 . ? C2 C3 1.32(2) . ? C2 H2 0.9500 . ? C3 H3 0.9500 . ? C5 C6 1.53(2) . ? C5 H5A 0.9900 . ? C5 H5B 0.9900 . ? C6 C7 1.40(2) . ? C6 C11 1.41(2) . ? C7 C8 1.44(2) . ? C7 H7 0.9500 . ? C8 C9 1.38(2) . ? C8 C13 1.51(2) . ? C9 C10 1.39(2) . ? C9 H9 0.9500 . ? C10 C11 1.39(2) . ? C10 C17 1.49(2) . ? C12 H12A 0.9800 . ? C12 H12B 0.9800 . ? C12 H12C 0.9800 . ? C13 C15 1.530(11) . ? C13 C14' 1.531(11) . ? C13 C16 1.546(11) . ? C13 C14 1.547(11) . ? C13 C15' 1.549(12) . ? C13 C16' 1.551(11) . ? C14 H14D 0.9600 . ? C14 H14E 0.9600 . ? C14 H14F 0.9599 . ? C15 H15D 0.9600 . ? C15 H15E 0.9601 . ? C15 H15F 0.9600 . ? C16 H16D 0.9600 . ? C16 H16E 0.9601 . ? C16 H16F 0.9598 . ? C14' H14A 0.9599 . ? C14' H14B 0.9599 . ? C14' H14C 0.9601 . ? C15' H15A 0.9600 . ? C15' H15B 0.9599 . ? C15' H15C 0.9600 . ? C16' H16A 0.9601 . ? C16' H16B 0.9601 . ? C16' H16C 0.9600 . ? C17 H17A 0.9900 . ? C17 H17B 0.9900 . ? C18 C19 1.37(2) . ? C18 H18 0.9500 . ? C19 H19 0.9500 . ? C21 H21A 0.9800 . ? C21 H21B 0.9800 . ? C21 H21C 0.9800 . ? C22 H22A 0.9800 . ? C22 H22B 0.9800 . ? C22 H22C 0.9800 . ? C23 C24 1.34(2) . ? C23 H23 0.9500 . ? C24 H24 0.9500 . ? C26 C27 1.52(2) . ? C26 H26A 0.9900 . ? C26 H26B 0.9900 . ? C27 C32 1.36(2) . ? C27 C28 1.400(18) . ? C28 C29 1.39(2) . ? C28 H28 0.9500 . ? C29 C30 1.43(2) . ? C29 C34 1.557(18) . ? C30 C31 1.376(18) . ? C30 H30 0.9500 . ? C31 C32 1.42(2) . ? C31 C38 1.52(2) . ? C33 H33A 0.9800 . ? C33 H33B 0.9800 . ? C33 H33C 0.9800 . ? C34 C37 1.53(2) . ? C34 C35 1.54(2) . ? C34 C36 1.56(2) . ? C35 H35A 0.9800 . ? C35 H35B 0.9800 . ? C35 H35C 0.9800 . ? C36 H36A 0.9800 . ? C36 H36B 0.9800 . ? C36 H36C 0.9800 . ? C37 H37A 0.9800 . ? C37 H37B 0.9800 . ? C37 H37C 0.9800 . ? C38 H38A 0.9900 . ? C38 H38B 0.9900 . ? C39 C40 1.36(2) . ? C39 H39 0.9500 . ? C40 H40 0.9500 . ? C42 H42A 0.9800 . ? C42 H42B 0.9800 . ? C42 H42C 0.9800 . ? P1 F1' 1.515(10) . ? P1 F3' 1.516(10) . ? P1 F5 1.540(7) . ? P1 F3 1.544(8) . ? P1 F2 1.546(7) . ? P1 F4 1.572(7) . ? P1 F1 1.574(8) . ? P1 F6 1.586(7) . ? P1 F4' 1.596(10) . ? P1 F6' 1.601(10) . ? P1 F5' 1.635(10) . ? P1 F2' 1.641(9) . ? P2 F11 1.557(10) . ? P2 F12' 1.557(11) . ? P2 F10 1.562(11) . ? P2 F10' 1.565(11) . ? P2 F8' 1.570(11) . ? P2 F7 1.571(10) . ? P2 F9' 1.577(11) . ? P2 F9 1.577(10) . ? P2 F8 1.582(10) . ? P2 F7' 1.590(10) . ? P2 F11' 1.597(11) . ? P2 F12 1.610(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 C4 Ag1 C25 176.4(6) . . ? C41 Ag2 C20 177.3(6) . . ? C11 O1 C12 112.9(12) . . ? C32 O2 C33 114.7(11) . . ? C4 N1 C2 112.4(12) . . ? C4 N1 C1 123.2(12) . . ? C2 N1 C1 124.4(12) . . ? C4 N2 C3 111.1(12) . . ? C4 N2 C5 125.6(12) . . ? C3 N2 C5 123.3(12) . . ? C20 N3 C18 111.4(13) . . ? C20 N3 C17 125.1(12) . . ? C18 N3 C17 123.5(12) . . ? C20 N4 C19 111.8(13) . . ? C20 N4 C21 126.0(12) . . ? C19 N4 C21 122.2(12) . . ? C25 N5 C23 111.5(12) . . ? C25 N5 C22 123.1(11) . . ? C23 N5 C22 125.1(12) . . ? C24 N6 C25 111.2(12) . . ? C24 N6 C26 123.9(11) . . ? C25 N6 C26 124.7(11) . . ? C41 N7 C39 110.8(12) . . ? C41 N7 C38 124.4(12) . . ? C39 N7 C38 124.8(11) . . ? C40 N8 C41 111.0(12) . . ? C40 N8 C42 124.7(12) . . ? C41 N8 C42 124.1(12) . . ? N1 C1 H1A 109.5 . . ? N1 C1 H1B 109.5 . . ? H1A C1 H1B 109.5 . . ? N1 C1 H1C 109.5 . . ? H1A C1 H1C 109.5 . . ? H1B C1 H1C 109.5 . . ? C3 C2 N1 106.4(13) . . ? C3 C2 H2 126.8 . . ? N1 C2 H2 126.8 . . ? C2 C3 N2 107.4(14) . . ? C2 C3 H3 126.3 . . ? N2 C3 H3 126.3 . . ? N1 C4 N2 102.6(11) . . ? N1 C4 Ag1 128.8(11) . . ? N2 C4 Ag1 128.5(10) . . ? N2 C5 C6 114.3(12) . . ? N2 C5 H5A 108.7 . . ? C6 C5 H5A 108.7 . . ? N2 C5 H5B 108.7 . . ? C6 C5 H5B 108.7 . . ? H5A C5 H5B 107.6 . . ? C7 C6 C11 119.2(16) . . ? C7 C6 C5 119.0(16) . . ? C11 C6 C5 121.6(14) . . ? C6 C7 C8 121.5(15) . . ? C6 C7 H7 119.3 . . ? C8 C7 H7 119.3 . . ? C9 C8 C7 114.1(14) . . ? C9 C8 C13 126.9(17) . . ? C7 C8 C13 119.0(15) . . ? C8 C9 C10 127.0(17) . . ? C8 C9 H9 116.5 . . ? C10 C9 H9 116.5 . . ? C9 C10 C11 116.5(15) . . ? C9 C10 C17 123.4(16) . . ? C11 C10 C17 119.9(14) . . ? C10 C11 O1 120.1(15) . . ? C10 C11 C6 121.1(14) . . ? O1 C11 C6 118.8(16) . . ? O1 C12 H12A 109.5 . . ? O1 C12 H12B 109.5 . . ? H12A C12 H12B 109.5 . . ? O1 C12 H12C 109.5 . . ? H12A C12 H12C 109.5 . . ? H12B C12 H12C 109.5 . . ? C8 C13 C15 113.5(17) . . ? C8 C13 C14' 121(2) . . ? C15 C13 C14' 123(2) . . ? C8 C13 C16 108.1(17) . . ? C15 C13 C16 111(2) . . ? C14' C13 C16 68(2) . . ? C8 C13 C14 105.6(17) . . ? C15 C13 C14 114(2) . . ? C14' C13 C14 36.4(17) . . ? C16 C13 C14 104(2) . . ? C8 C13 C15' 99.9(19) . . ? C15 C13 C15' 37.3(17) . . ? C14' C13 C15' 114(2) . . ? C16 C13 C15' 146(2) . . ? C14 C13 C15' 87(2) . . ? C8 C13 C16' 105.3(19) . . ? C15 C13 C16' 62(2) . . ? C14' C13 C16' 115(2) . . ? C16 C13 C16' 55.2(19) . . ? C14 C13 C16' 147(2) . . ? C15' C13 C16' 99(2) . . ? C13 C14 H14D 110.1 . . ? C13 C14 H14E 108.9 . . ? H14D C14 H14E 109.5 . . ? C13 C14 H14F 109.3 . . ? H14D C14 H14F 109.5 . . ? H14E C14 H14F 109.5 . . ? C13 C14 H14B 82.8 . . ? H14D C14 H14B 137.2 . . ? H14E C14 H14B 103.7 . . ? H14F C14 H14B 31.7 . . ? C13 C14 H14C 136.3 . . ? H14D C14 H14C 110.8 . . ? H14E C14 H14C 42.0 . . ? H14F C14 H14C 69.9 . . ? H14B C14 H14C 77.4 . . ? C13 C15 H15D 107.9 . . ? C13 C15 H15E 110.6 . . ? H15D C15 H15E 109.5 . . ? C13 C15 H15F 109.9 . . ? H15D C15 H15F 109.5 . . ? H15E C15 H15F 109.5 . . ? C13 C15 H15B 107.9 . . ? H15D C15 H15B 58.4 . . ? H15E C15 H15B 54.5 . . ? H15F C15 H15B 142.2 . . ? C13 C15 H15C 96.2 . . ? H15D C15 H15C 31.2 . . ? H15E C15 H15C 139.6 . . ? H15F C15 H15C 87.6 . . ? H15B C15 H15C 89.3 . . ? C13 C16 H16D 108.4 . . ? C13 C16 H16E 110.6 . . ? H16D C16 H16E 109.5 . . ? C13 C16 H16F 109.4 . . ? H16D C16 H16F 109.5 . . ? H16E C16 H16F 109.5 . . ? C13 C16 H14A 83.2 . . ? H16D C16 H14A 160.4 . . ? H16E C16 H14A 79.5 . . ? H16F C16 H14A 51.1 . . ? C13 C16 H16A 100.0 . . ? H16D C16 H16A 11.7 . . ? H16E C16 H16A 106.2 . . ? H16F C16 H16A 120.7 . . ? H14A C16 H16A 171.7 . . ? C13 C14' H14E 97.8 . . ? C13 C14' H14F 107.8 . . ? H14E C14' H14F 90.3 . . ? C13 C14' H14A 109.5 . . ? H14E C14' H14A 85.6 . . ? H14F C14' H14A 142.7 . . ? C13 C14' H14B 110.1 . . ? H14E C14' H14B 140.5 . . ? H14F C14' H14B 55.3 . . ? H14A C14' H14B 109.5 . . ? C13 C14' H14C 108.9 . . ? H14E C14' H14C 32.6 . . ? H14F C14' H14C 57.8 . . ? H14A C14' H14C 109.5 . . ? H14B C14' H14C 109.5 . . ? C13 C15' H15D 132.6 . . ? C13 C15' H15E 82.9 . . ? H15D C15' H15E 77.0 . . ? C13 C15' H15A 111.7 . . ? H15D C15' H15A 112.5 . . ? H15E C15' H15A 136.5 . . ? C13 C15' H15B 109.4 . . ? H15D C15' H15B 70.6 . . ? H15E C15' H15B 30.9 . . ? H15A C15' H15B 109.5 . . ? C13 C15' H15C 107.3 . . ? H15D C15' H15C 40.7 . . ? H15E C15' H15C 104.1 . . ? H15A C15' H15C 109.5 . . ? H15B C15' H15C 109.5 . . ? C13 C16' H15F 88.4 . . ? C13 C16' H16D 98.2 . . ? H15F C16' H16D 165.4 . . ? C13 C16' H16A 107.8 . . ? H15F C16' H16A 158.3 . . ? H16D C16' H16A 9.7 . . ? C13 C16' H16B 109.9 . . ? H15F C16' H16B 49.9 . . ? H16D C16' H16B 115.5 . . ? H16A C16' H16B 109.5 . . ? C13 C16' H16C 110.7 . . ? H15F C16' H16C 76.7 . . ? H16D C16' H16C 112.6 . . ? H16A C16' H16C 109.5 . . ? H16B C16' H16C 109.5 . . ? N3 C17 C10 113.6(12) . . ? N3 C17 H17A 108.8 . . ? C10 C17 H17A 108.8 . . ? N3 C17 H17B 108.8 . . ? C10 C17 H17B 108.8 . . ? H17A C17 H17B 107.7 . . ? C19 C18 N3 105.7(13) . . ? C19 C18 H18 127.1 . . ? N3 C18 H18 127.1 . . ? N4 C19 C18 106.3(14) . . ? N4 C19 H19 126.8 . . ? C18 C19 H19 126.8 . . ? N3 C20 N4 104.7(12) . . ? N3 C20 Ag2 128.6(11) . . ? N4 C20 Ag2 126.6(11) . . ? N4 C21 H21A 109.5 . . ? N4 C21 H21B 109.5 . . ? H21A C21 H21B 109.5 . . ? N4 C21 H21C 109.5 . . ? H21A C21 H21C 109.5 . . ? H21B C21 H21C 109.5 . . ? N5 C22 H22A 109.5 . . ? N5 C22 H22B 109.5 . . ? H22A C22 H22B 109.5 . . ? N5 C22 H22C 109.5 . . ? H22A C22 H22C 109.5 . . ? H22B C22 H22C 109.5 . . ? C24 C23 N5 105.4(13) . . ? C24 C23 H23 127.3 . . ? N5 C23 H23 127.3 . . ? C23 C24 N6 108.3(12) . . ? C23 C24 H24 125.9 . . ? N6 C24 H24 125.9 . . ? N5 C25 N6 103.6(11) . . ? N5 C25 Ag1 126.2(10) . . ? N6 C25 Ag1 130.1(10) . . ? N6 C26 C27 112.8(11) . . ? N6 C26 H26A 109.0 . . ? C27 C26 H26A 109.0 . . ? N6 C26 H26B 109.0 . . ? C27 C26 H26B 109.0 . . ? H26A C26 H26B 107.8 . . ? C32 C27 C28 119.7(14) . . ? C32 C27 C26 121.7(13) . . ? C28 C27 C26 118.5(15) . . ? C29 C28 C27 122.5(14) . . ? C29 C28 H28 118.8 . . ? C27 C28 H28 118.8 . . ? C28 C29 C30 116.4(12) . . ? C28 C29 C34 122.5(13) . . ? C30 C29 C34 121.0(13) . . ? C31 C30 C29 121.9(14) . . ? C31 C30 H30 119.1 . . ? C29 C30 H30 119.1 . . ? C30 C31 C32 119.2(14) . . ? C30 C31 C38 119.5(15) . . ? C32 C31 C38 121.3(13) . . ? C27 C32 O2 120.3(14) . . ? C27 C32 C31 120.2(13) . . ? O2 C32 C31 119.3(14) . . ? O2 C33 H33A 109.5 . . ? O2 C33 H33B 109.5 . . ? H33A C33 H33B 109.5 . . ? O2 C33 H33C 109.5 . . ? H33A C33 H33C 109.5 . . ? H33B C33 H33C 109.5 . . ? C37 C34 C35 109.2(14) . . ? C37 C34 C29 112.6(13) . . ? C35 C34 C29 106.1(12) . . ? C37 C34 C36 109.0(13) . . ? C35 C34 C36 109.1(13) . . ? C29 C34 C36 110.8(12) . . ? C34 C35 H35A 109.5 . . ? C34 C35 H35B 109.5 . . ? H35A C35 H35B 109.5 . . ? C34 C35 H35C 109.5 . . ? H35A C35 H35C 109.5 . . ? H35B C35 H35C 109.5 . . ? C34 C36 H36A 109.5 . . ? C34 C36 H36B 109.5 . . ? H36A C36 H36B 109.5 . . ? C34 C36 H36C 109.5 . . ? H36A C36 H36C 109.5 . . ? H36B C36 H36C 109.5 . . ? C34 C37 H37A 109.5 . . ? C34 C37 H37B 109.5 . . ? H37A C37 H37B 109.5 . . ? C34 C37 H37C 109.5 . . ? H37A C37 H37C 109.5 . . ? H37B C37 H37C 109.5 . . ? N7 C38 C31 113.3(12) . . ? N7 C38 H38A 108.9 . . ? C31 C38 H38A 108.9 . . ? N7 C38 H38B 108.9 . . ? C31 C38 H38B 108.9 . . ? H38A C38 H38B 107.7 . . ? C40 C39 N7 107.6(12) . . ? C40 C39 H39 126.2 . . ? N7 C39 H39 126.2 . . ? C39 C40 N8 106.5(12) . . ? C39 C40 H40 126.7 . . ? N8 C40 H40 126.7 . . ? N7 C41 N8 103.9(11) . . ? N7 C41 Ag2 130.8(11) . . ? N8 C41 Ag2 124.9(10) . . ? N8 C42 H42A 109.5 . . ? N8 C42 H42B 109.5 . . ? H42A C42 H42B 109.5 . . ? N8 C42 H42C 109.5 . . ? H42A C42 H42C 109.5 . . ? H42B C42 H42C 109.5 . . ? F1' P1 F3' 177.4(9) . . ? F1' P1 F5 51.0(14) . . ? F3' P1 F5 127.0(14) . . ? F1' P1 F3 142.9(14) . . ? F3' P1 F3 34.8(14) . . ? F5 P1 F3 92.7(5) . . ? F1' P1 F2 83.3(15) . . ? F3' P1 F2 95.3(16) . . ? F5 P1 F2 91.3(5) . . ? F3 P1 F2 91.0(5) . . ? F1' P1 F4 97.4(15) . . ? F3' P1 F4 84.0(15) . . ? F5 P1 F4 90.1(5) . . ? F3 P1 F4 89.2(5) . . ? F2 P1 F4 178.5(6) . . ? F1' P1 F1 40.2(14) . . ? F3' P1 F1 142.2(14) . . ? F5 P1 F1 90.1(5) . . ? F3 P1 F1 176.7(6) . . ? F2 P1 F1 90.5(5) . . ? F4 P1 F1 89.2(5) . . ? F1' P1 F6 127.2(14) . . ? F3' P1 F6 54.9(14) . . ? F5 P1 F6 177.8(6) . . ? F3 P1 F6 89.2(5) . . ? F2 P1 F6 89.5(5) . . ? F4 P1 F6 89.0(5) . . ? F1 P1 F6 87.9(5) . . ? F1' P1 F4' 90.9(7) . . ? F3' P1 F4' 90.9(7) . . ? F5 P1 F4' 93.6(15) . . ? F3 P1 F4' 100.2(15) . . ? F2 P1 F4' 167.5(15) . . ? F4 P1 F4' 11.8(15) . . ? F1 P1 F4' 78.0(15) . . ? F6 P1 F4' 85.2(15) . . ? F1' P1 F6' 91.1(7) . . ? F3' P1 F6' 91.0(7) . . ? F5 P1 F6' 142.1(14) . . ? F3 P1 F6' 124.9(14) . . ? F2 P1 F6' 84.1(15) . . ? F4 P1 F6' 94.6(15) . . ? F1 P1 F6' 52.4(14) . . ? F6 P1 F6' 36.1(14) . . ? F4' P1 F6' 84.9(6) . . ? F1' P1 F5' 89.2(7) . . ? F3' P1 F5' 89.1(7) . . ? F5 P1 F5' 39.4(13) . . ? F3 P1 F5' 57.5(14) . . ? F2 P1 F5' 107.3(15) . . ? F4 P1 F5' 74.1(15) . . ? F1 P1 F5' 124.6(14) . . ? F6 P1 F5' 142.0(14) . . ? F4' P1 F5' 83.7(6) . . ? F6' P1 F5' 168.5(8) . . ? F1' P1 F2' 89.2(7) . . ? F3' P1 F2' 89.0(7) . . ? F5 P1 F2' 85.4(15) . . ? F3 P1 F2' 78.9(15) . . ? F2 P1 F2' 13.8(15) . . ? F4 P1 F2' 167.0(15) . . ? F1 P1 F2' 102.9(15) . . ? F6 P1 F2' 95.9(15) . . ? F4' P1 F2' 178.6(8) . . ? F6' P1 F2' 96.5(6) . . ? F5' P1 F2' 95.0(6) . . ? F11 P2 F12' 146.1(15) . . ? F11 P2 F10 99.5(14) . . ? F12' P2 F10 112.6(15) . . ? F11 P2 F10' 118.1(17) . . ? F12' P2 F10' 93.5(17) . . ? F10 P2 F10' 19.1(18) . . ? F11 P2 F8' 42.3(11) . . ? F12' P2 F8' 104.3(16) . . ? F10 P2 F8' 141.5(16) . . ? F10' P2 F8' 158.6(18) . . ? F11 P2 F7 96.8(11) . . ? F12' P2 F7 66.9(12) . . ? F10 P2 F7 102.0(15) . . ? F10' P2 F7 94.5(17) . . ? F8' P2 F7 82.1(12) . . ? F11 P2 F9' 89(2) . . ? F12' P2 F9' 98(2) . . ? F10 P2 F9' 96.0(19) . . ? F10' P2 F9' 100(2) . . ? F8' P2 F9' 90(2) . . ? F7 P2 F9' 159.7(18) . . ? F11 P2 F9 91.1(18) . . ? F12' P2 F9 102.4(18) . . ? F10 P2 F9 83.9(16) . . ? F10' P2 F9 88(2) . . ? F8' P2 F9 99.0(17) . . ? F7 P2 F9 169.1(17) . . ? F9' P2 F9 12(2) . . ? F11 P2 F8 89.0(12) . . ? F12' P2 F8 60.7(13) . . ? F10 P2 F8 169.1(14) . . ? F10' P2 F8 152.8(16) . . ? F8' P2 F8 48.1(12) . . ? F7 P2 F8 83.5(11) . . ? F9' P2 F8 77.2(17) . . ? F9 P2 F8 89.1(14) . . ? F11 P2 F7' 82.7(12) . . ? F12' P2 F7' 91.9(13) . . ? F10 P2 F7' 80.3(15) . . ? F10' P2 F7' 79.7(17) . . ? F8' P2 F7' 87.9(13) . . ? F7 P2 F7' 28.3(9) . . ? F9' P2 F7' 170(2) . . ? F9 P2 F7' 161.9(15) . . ? F8 P2 F7' 107.7(11) . . ? F11 P2 F11' 35.4(10) . . ? F12' P2 F11' 170.8(14) . . ? F10 P2 F11' 64.2(14) . . ? F10' P2 F11' 82.9(17) . . ? F8' P2 F11' 77.7(14) . . ? F7 P2 F11' 104.8(12) . . ? F9' P2 F11' 91(2) . . ? F9 P2 F11' 86.0(17) . . ? F8 P2 F11' 123.9(13) . . ? F7' P2 F11' 79.1(13) . . ? F11 P2 F12 170.4(11) . . ? F12' P2 F12 29.3(10) . . ? F10 P2 F12 88.2(13) . . ? F10' P2 F12 70.2(15) . . ? F8' P2 F12 130.3(13) . . ? F7 P2 F12 87.0(10) . . ? F9' P2 F12 84(2) . . ? F9 P2 F12 84.0(17) . . ? F8 P2 F12 82.6(10) . . ? F7' P2 F12 104.3(11) . . ? F11' P2 F12 151.5(13) . . ? 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 C4 N1 C2 C3 1(2) . . . . ? C1 N1 C2 C3 -178.8(16) . . . . ? N1 C2 C3 N2 -2(2) . . . . ? C4 N2 C3 C2 2(2) . . . . ? C5 N2 C3 C2 -176.8(17) . . . . ? C2 N1 C4 N2 0(2) . . . . ? C1 N1 C4 N2 179.9(13) . . . . ? C2 N1 C4 Ag1 178.1(14) . . . . ? C1 N1 C4 Ag1 -2(2) . . . . ? C3 N2 C4 N1 -1(2) . . . . ? C5 N2 C4 N1 177.6(15) . . . . ? C3 N2 C4 Ag1 -179.2(13) . . . . ? C5 N2 C4 Ag1 -1(3) . . . . ? C25 Ag1 C4 N1 8(11) . . . . ? C25 Ag1 C4 N2 -175(9) . . . . ? C4 N2 C5 C6 -129.0(17) . . . . ? C3 N2 C5 C6 50(2) . . . . ? N2 C5 C6 C7 -103.6(16) . . . . ? N2 C5 C6 C11 80.3(17) . . . . ? C11 C6 C7 C8 0(2) . . . . ? C5 C6 C7 C8 -175.7(12) . . . . ? C6 C7 C8 C9 5(2) . . . . ? C6 C7 C8 C13 -175.5(12) . . . . ? C7 C8 C9 C10 -4(2) . . . . ? C13 C8 C9 C10 175.7(14) . . . . ? C8 C9 C10 C11 -1(2) . . . . ? C8 C9 C10 C17 174.9(14) . . . . ? C9 C10 C11 O1 -176.4(12) . . . . ? C17 C10 C11 O1 7.4(19) . . . . ? C9 C10 C11 C6 6.7(19) . . . . ? C17 C10 C11 C6 -169.5(12) . . . . ? C12 O1 C11 C10 91.2(17) . . . . ? C12 O1 C11 C6 -91.9(17) . . . . ? C7 C6 C11 C10 -6(2) . . . . ? C5 C6 C11 C10 169.7(12) . . . . ? C7 C6 C11 O1 176.7(12) . . . . ? C5 C6 C11 O1 -7.2(19) . . . . ? C9 C8 C13 C15 7(2) . . . . ? C7 C8 C13 C15 -172.7(18) . . . . ? C9 C8 C13 C14' 169(2) . . . . ? C7 C8 C13 C14' -11(3) . . . . ? C9 C8 C13 C16 -117(2) . . . . ? C7 C8 C13 C16 63(2) . . . . ? C9 C8 C13 C14 133(2) . . . . ? C7 C8 C13 C14 -47(2) . . . . ? C9 C8 C13 C15' 44(2) . . . . ? C7 C8 C13 C15' -136(2) . . . . ? C9 C8 C13 C16' -59(2) . . . . ? C7 C8 C13 C16' 121(2) . . . . ? C20 N3 C17 C10 129.0(16) . . . . ? C18 N3 C17 C10 -52(2) . . . . ? C9 C10 C17 N3 103.0(16) . . . . ? C11 C10 C17 N3 -81.2(17) . . . . ? C20 N3 C18 C19 -2(2) . . . . ? C17 N3 C18 C19 178.7(16) . . . . ? C20 N4 C19 C18 -2(2) . . . . ? C21 N4 C19 C18 179.0(15) . . . . ? N3 C18 C19 N4 2(2) . . . . ? C18 N3 C20 N4 1.4(18) . . . . ? C17 N3 C20 N4 -179.8(14) . . . . ? C18 N3 C20 Ag2 -179.6(12) . . . . ? C17 N3 C20 Ag2 -1(2) . . . . ? C19 N4 C20 N3 0.2(19) . . . . ? C21 N4 C20 N3 179.4(14) . . . . ? C19 N4 C20 Ag2 -178.9(12) . . . . ? C21 N4 C20 Ag2 0(2) . . . . ? C41 Ag2 C20 N3 -176(86) . . . . ? C41 Ag2 C20 N4 3(13) . . . . ? C25 N5 C23 C24 -1.4(18) . . . . ? C22 N5 C23 C24 -174.9(15) . . . . ? N5 C23 C24 N6 1.6(18) . . . . ? C25 N6 C24 C23 -1.3(18) . . . . ? C26 N6 C24 C23 -176.6(13) . . . . ? C23 N5 C25 N6 0.6(16) . . . . ? C22 N5 C25 N6 174.3(13) . . . . ? C23 N5 C25 Ag1 176.5(10) . . . . ? C22 N5 C25 Ag1 -10(2) . . . . ? C24 N6 C25 N5 0.4(16) . . . . ? C26 N6 C25 N5 175.7(12) . . . . ? C24 N6 C25 Ag1 -175.3(11) . . . . ? C26 N6 C25 Ag1 0(2) . . . . ? C4 Ag1 C25 N5 1(11) . . . . ? C4 Ag1 C25 N6 176(10) . . . . ? C24 N6 C26 C27 -61.1(19) . . . . ? C25 N6 C26 C27 124.2(14) . . . . ? N6 C26 C27 C32 -88.7(16) . . . . ? N6 C26 C27 C28 93.6(14) . . . . ? C32 C27 C28 C29 0.3(19) . . . . ? C26 C27 C28 C29 178.1(12) . . . . ? C27 C28 C29 C30 -1.9(18) . . . . ? C27 C28 C29 C34 174.3(12) . . . . ? C28 C29 C30 C31 0.9(18) . . . . ? C34 C29 C30 C31 -175.4(12) . . . . ? C29 C30 C31 C32 1.6(19) . . . . ? C29 C30 C31 C38 -176.7(12) . . . . ? C28 C27 C32 O2 177.0(12) . . . . ? C26 C27 C32 O2 -1(2) . . . . ? C28 C27 C32 C31 2.4(19) . . . . ? C26 C27 C32 C31 -175.3(12) . . . . ? C33 O2 C32 C27 93.6(17) . . . . ? C33 O2 C32 C31 -91.8(17) . . . . ? C30 C31 C32 C27 -3.3(19) . . . . ? C38 C31 C32 C27 175.0(13) . . . . ? C30 C31 C32 O2 -178.0(12) . . . . ? C38 C31 C32 O2 0.4(19) . . . . ? C28 C29 C34 C37 152.4(14) . . . . ? C30 C29 C34 C37 -31.5(18) . . . . ? C28 C29 C34 C35 -88.1(16) . . . . ? C30 C29 C34 C35 88.0(16) . . . . ? C28 C29 C34 C36 30.1(18) . . . . ? C30 C29 C34 C36 -153.8(13) . . . . ? C41 N7 C38 C31 -125.4(14) . . . . ? C39 N7 C38 C31 54(2) . . . . ? C30 C31 C38 N7 -91.5(15) . . . . ? C32 C31 C38 N7 90.2(16) . . . . ? C41 N7 C39 C40 -3.6(18) . . . . ? C38 N7 C39 C40 176.6(15) . . . . ? N7 C39 C40 N8 3.3(18) . . . . ? C41 N8 C40 C39 -2.0(18) . . . . ? C42 N8 C40 C39 173.6(14) . . . . ? C39 N7 C41 N8 2.3(16) . . . . ? C38 N7 C41 N8 -177.9(14) . . . . ? C39 N7 C41 Ag2 175.7(11) . . . . ? C38 N7 C41 Ag2 -5(2) . . . . ? C40 N8 C41 N7 -0.2(16) . . . . ? C42 N8 C41 N7 -175.8(13) . . . . ? C40 N8 C41 Ag2 -174.1(10) . . . . ? C42 N8 C41 Ag2 10.3(19) . . . . ? C20 Ag2 C41 N7 178(100) . . . . ? C20 Ag2 C41 N8 -9(13) . . . . ? _diffrn_measured_fraction_theta_max 0.975 _diffrn_reflns_theta_full 24.99 _diffrn_measured_fraction_theta_full 0.975 _refine_diff_density_max 1.141 _refine_diff_density_min -0.916 _refine_diff_density_rms 0.139 _database_code_depnum_ccdc_archive 'CCDC 906066' ####################################################################### # # 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_m110930b1 _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C80 H74 Ag2 F12 N10 O2 P2' _chemical_formula_weight 1713.17 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Ag Ag -0.8971 1.1015 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting Triclinic _symmetry_space_group_name_H-M P-1 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 11.967(3) _cell_length_b 13.539(3) _cell_length_c 13.776(4) _cell_angle_alpha 116.722(12) _cell_angle_beta 96.41(2) _cell_angle_gamma 103.815(17) _cell_volume 1873.2(8) _cell_formula_units_Z 1 _cell_measurement_temperature 113(2) _cell_measurement_reflns_used 6587 _cell_measurement_theta_min 2.1 _cell_measurement_theta_max 27.9 _exptl_crystal_description Prism _exptl_crystal_colour Colorless _exptl_crystal_size_max 0.30 _exptl_crystal_size_mid 0.22 _exptl_crystal_size_min 0.16 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.519 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 872 _exptl_absorpt_coefficient_mu 0.650 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.8288 _exptl_absorpt_correction_T_max 0.9031 _exptl_absorpt_process_details CrystalClear _exptl_special_details ; ? ; _diffrn_ambient_temperature 113(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 'Rigaku Saturn724 CCD' _diffrn_measurement_method '\w and \f scans' _diffrn_detector_area_resol_mean 14.22 _diffrn_standards_number 0 _diffrn_standards_interval_count 0 _diffrn_standards_interval_time 0 _diffrn_standards_decay_% 0 _diffrn_reflns_number 16051 _diffrn_reflns_av_R_equivalents 0.0501 _diffrn_reflns_av_sigmaI/netI 0.0746 _diffrn_reflns_limit_h_min -14 _diffrn_reflns_limit_h_max 14 _diffrn_reflns_limit_k_min -16 _diffrn_reflns_limit_k_max 16 _diffrn_reflns_limit_l_min -15 _diffrn_reflns_limit_l_max 16 _diffrn_reflns_theta_min 2.09 _diffrn_reflns_theta_max 25.03 _reflns_number_total 6588 _reflns_number_gt 5646 _reflns_threshold_expression >2sigma(I) _computing_data_collection CrystalClear _computing_cell_refinement CrystalClear _computing_data_reduction CrystalClear _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'Bruker SHELXTL' _computing_publication_material 'CrystalStructure 3.8' _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^)+(0.0216P)^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 none _refine_ls_extinction_coef ? _refine_ls_number_reflns 6588 _refine_ls_number_parameters 624 _refine_ls_number_restraints 564 _refine_ls_R_factor_all 0.0415 _refine_ls_R_factor_gt 0.0345 _refine_ls_wR_factor_ref 0.0713 _refine_ls_wR_factor_gt 0.0688 _refine_ls_goodness_of_fit_ref 0.985 _refine_ls_restrained_S_all 0.969 _refine_ls_shift/su_max 0.001 _refine_ls_shift/su_mean 0.000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Ag1 Ag 0.563879(17) 0.157022(17) 0.265983(17) 0.02476(7) Uani 1 1 d . . . O1 O 0.34632(16) 0.48051(15) 0.27665(15) 0.0286(5) Uani 1 1 d . . . N1 N 0.31191(19) -0.03361(18) 0.16641(18) 0.0234(5) Uani 1 1 d . . . N2 N 0.30552(19) 0.12381(18) 0.16741(18) 0.0237(5) Uani 1 1 d . . . N3 N 0.21092(18) 0.66780(17) 0.54571(19) 0.0239(5) Uani 1 1 d . A . N4 N 0.16040(18) 0.76515(17) 0.69550(19) 0.0252(5) Uani 1 1 d . . . C1 C 0.3232(2) -0.0471(2) 0.3927(2) 0.0262(6) Uani 1 1 d . . . C2 C 0.4203(2) 0.0574(2) 0.4400(2) 0.0279(7) Uani 1 1 d . . . H2A H 0.4650 0.0725 0.3925 0.034 Uiso 1 1 calc R . . C3 C 0.4522(3) 0.1374(2) 0.5516(2) 0.0329(7) Uani 1 1 d . . . H3A H 0.5187 0.2063 0.5807 0.040 Uiso 1 1 calc R . . C4 C 0.3866(3) 0.1183(3) 0.6245(3) 0.0377(8) Uani 1 1 d . . . H4A H 0.4083 0.1742 0.7022 0.045 Uiso 1 1 calc R . . C5 C 0.2923(3) 0.0189(3) 0.5819(3) 0.0375(8) Uani 1 1 d . . . H5A H 0.2477 0.0063 0.6306 0.045 Uiso 1 1 calc R . . C6 C 0.2591(2) -0.0657(2) 0.4674(2) 0.0302(7) Uani 1 1 d . . . C7 C 0.1629(3) -0.1713(3) 0.4237(3) 0.0402(8) Uani 1 1 d . . . H7A H 0.1180 -0.1838 0.4723 0.048 Uiso 1 1 calc R . . C8 C 0.1338(3) -0.2550(3) 0.3137(3) 0.0399(8) Uani 1 1 d . . . H8A H 0.0705 -0.3259 0.2867 0.048 Uiso 1 1 calc R . . C9 C 0.1977(2) -0.2367(2) 0.2393(3) 0.0337(7) Uani 1 1 d . . . H9A H 0.1771 -0.2956 0.1627 0.040 Uiso 1 1 calc R . . C10 C 0.2896(2) -0.1340(2) 0.2775(2) 0.0271(7) Uani 1 1 d . . . C11 C 0.3508(2) -0.1160(2) 0.1933(2) 0.0263(6) Uani 1 1 d . . . H11A H 0.4380 -0.0849 0.2248 0.032 Uiso 1 1 calc R . . H11B H 0.3316 -0.1920 0.1238 0.032 Uiso 1 1 calc R . . C12 C 0.1956(2) -0.0537(2) 0.1178(2) 0.0287(7) Uani 1 1 d . . . H12A H 0.1309 -0.1240 0.0891 0.034 Uiso 1 1 calc R . . C13 C 0.1912(2) 0.0449(2) 0.1187(2) 0.0287(7) Uani 1 1 d . . . H13A H 0.1229 0.0579 0.0913 0.034 Uiso 1 1 calc R . . C14 C 0.3817(2) 0.0761(2) 0.1977(2) 0.0233(6) Uani 1 1 d . . . C15 C 0.3379(2) 0.2471(2) 0.2001(2) 0.0281(7) Uani 1 1 d . . . H15A H 0.2946 0.2558 0.1405 0.034 Uiso 1 1 calc R . . H15B H 0.4242 0.2780 0.2079 0.034 Uiso 1 1 calc R . . C16 C 0.3090(2) 0.3179(2) 0.3104(2) 0.0227(6) Uani 1 1 d . . . C17 C 0.2733(2) 0.2719(2) 0.3789(2) 0.0266(6) Uani 1 1 d . . . H17A H 0.2702 0.1939 0.3577 0.032 Uiso 1 1 calc R . . C18 C 0.2422(2) 0.3357(2) 0.4765(2) 0.0260(6) Uani 1 1 d . . . C19 C 0.2470(2) 0.4505(2) 0.5071(2) 0.0249(6) Uani 1 1 d . . . H19A H 0.2265 0.4959 0.5741 0.030 Uiso 1 1 calc R . . C20 C 0.2815(2) 0.4993(2) 0.4403(2) 0.0224(6) Uani 1 1 d . . . C21 C 0.3141(2) 0.4330(2) 0.3446(2) 0.0220(6) Uani 1 1 d . . . C22 C 0.4735(2) 0.5317(3) 0.2991(3) 0.0443(9) Uani 1 1 d . . . H22A H 0.4907 0.5637 0.2492 0.066 Uiso 1 1 calc R . . H22B H 0.5112 0.4715 0.2859 0.066 Uiso 1 1 calc R . . H22C H 0.5049 0.5945 0.3774 0.066 Uiso 1 1 calc R . . C23 C 0.2008(3) 0.2805(2) 0.5464(2) 0.0355(7) Uani 1 1 d . . . H23A H 0.2035 0.2004 0.5120 0.053 Uiso 1 1 calc R . . H23B H 0.1191 0.2791 0.5497 0.053 Uiso 1 1 calc R . . H23C H 0.2531 0.3264 0.6226 0.053 Uiso 1 1 calc R . . C24 C 0.2823(2) 0.6212(2) 0.4679(2) 0.0278(7) Uani 1 1 d . . . H24A H 0.3655 0.6747 0.5007 0.033 Uiso 1 1 calc R . . H24B H 0.2524 0.6198 0.3972 0.033 Uiso 1 1 calc R . . C25 C 0.0884(2) 0.6284(2) 0.5200(3) 0.0304(7) Uani 1 1 d U . . H25A H 0.0362 0.5695 0.4492 0.036 Uiso 1 1 calc R A . C26 C 0.0575(2) 0.6888(2) 0.6136(3) 0.0320(7) Uani 1 1 d U A . H26A H -0.0213 0.6807 0.6223 0.038 Uiso 1 1 calc R . . C27 C 0.2573(2) 0.7521(2) 0.6543(2) 0.0221(6) Uani 1 1 d . . . C28 C 0.1716(7) 0.8440(8) 0.8188(6) 0.0287(15) Uani 0.744(3) 1 d PU A 1 H28A H 0.0911 0.8405 0.8312 0.034 Uiso 0.744(3) 1 calc PR A 1 H28B H 0.2097 0.8150 0.8634 0.034 Uiso 0.744(3) 1 calc PR A 1 C29 C 0.2426(3) 0.9676(3) 0.8589(3) 0.0271(9) Uani 0.744(3) 1 d PU A 1 C30 C 0.3556(4) 1.0123(4) 0.9263(3) 0.0348(10) Uani 0.744(3) 1 d PU A 1 H30A H 0.3852 0.9643 0.9483 0.042 Uiso 0.744(3) 1 calc PR A 1 C31 C 0.4298(5) 1.1281(4) 0.9642(4) 0.0366(11) Uani 0.744(3) 1 d PU A 1 H31A H 0.5082 1.1560 1.0096 0.044 Uiso 0.744(3) 1 calc PR A 1 C32 C 0.3885(4) 1.1992(4) 0.9353(4) 0.0340(11) Uani 0.744(3) 1 d PU A 1 H32A H 0.4382 1.2767 0.9607 0.041 Uiso 0.744(3) 1 calc PR A 1 C33 C 0.2708(4) 1.1575(4) 0.8670(4) 0.0292(11) Uani 0.744(3) 1 d PU A 1 C34 C 0.2273(4) 1.2300(4) 0.8358(4) 0.0362(10) Uani 0.744(3) 1 d PU A 1 H34A H 0.2763 1.3078 0.8614 0.043 Uiso 0.744(3) 1 calc PR A 1 C35 C 0.1159(6) 1.1894(5) 0.7695(5) 0.0410(13) Uani 0.744(3) 1 d PU A 1 H35A H 0.0891 1.2391 0.7482 0.049 Uiso 0.744(3) 1 calc PR A 1 C36 C 0.0386(11) 1.0750(7) 0.7311(9) 0.0396(18) Uani 0.744(3) 1 d PU A 1 H36A H -0.0395 1.0484 0.6856 0.047 Uiso 0.744(3) 1 calc PR A 1 C37 C 0.0794(4) 1.0021(4) 0.7613(4) 0.0324(12) Uani 0.744(3) 1 d PU A 1 H37A H 0.0282 0.9253 0.7364 0.039 Uiso 0.744(3) 1 calc PR A 1 C38 C 0.1968(4) 1.0407(4) 0.8289(4) 0.0273(12) Uani 0.744(3) 1 d PU A 1 C28' C 0.150(2) 0.847(2) 0.795(2) 0.029(4) Uani 0.256(3) 1 d PU A 2 H28C H 0.2182 0.8668 0.8552 0.035 Uiso 0.256(3) 1 calc PR A 2 H28D H 0.0769 0.8118 0.8113 0.035 Uiso 0.256(3) 1 calc PR A 2 C29' C 0.1429(11) 0.9639(10) 0.8008(10) 0.028(2) Uani 0.256(3) 1 d PU A 2 C30' C 0.0369(13) 0.9563(12) 0.7446(13) 0.032(3) Uani 0.256(3) 1 d PU A 2 H30B H -0.0294 0.8866 0.7110 0.038 Uiso 0.256(3) 1 calc PR A 2 C31' C 0.030(4) 1.052(2) 0.738(3) 0.038(4) Uani 0.256(3) 1 d PU A 2 H31' H -0.0410 1.0413 0.6896 0.046 Uiso 0.256(3) 1 d PR A 2 C32' C 0.1118(18) 1.1578(14) 0.7904(15) 0.037(3) Uani 0.256(3) 1 d PU A 2 H32B H 0.0959 1.2224 0.7883 0.044 Uiso 0.256(3) 1 calc PR A 2 C33' C 0.2254(13) 1.1701(14) 0.8499(14) 0.027(3) Uani 0.256(3) 1 d PU A 2 C34' C 0.3202(11) 1.2782(10) 0.9040(10) 0.033(2) Uani 0.256(3) 1 d PU A 2 H34B H 0.3089 1.3438 0.9007 0.040 Uiso 0.256(3) 1 calc PR A 2 C35' C 0.4249(11) 1.2885(10) 0.9592(10) 0.036(3) Uani 0.256(3) 1 d PU A 2 H35B H 0.4876 1.3611 0.9960 0.043 Uiso 0.256(3) 1 calc PR A 2 C36' C 0.4414(14) 1.1896(13) 0.9626(13) 0.034(3) Uani 0.256(3) 1 d PU A 2 H36B H 0.5170 1.1971 1.0003 0.041 Uiso 0.256(3) 1 calc PR A 2 C37' C 0.3534(12) 1.0843(11) 0.9139(10) 0.033(2) Uani 0.256(3) 1 d PU A 2 H37B H 0.3666 1.0202 0.9192 0.039 Uiso 0.256(3) 1 calc PR A 2 C38' C 0.2400(13) 1.0725(16) 0.8543(14) 0.029(3) Uani 0.256(3) 1 d PU A 2 P1 P 0.77954(8) 0.42486(7) 0.13342(7) 0.0384(2) Uani 1 1 d . . . F1 F 0.8788(3) 0.5257(3) 0.1296(3) 0.0623(12) Uani 0.676(5) 1 d PU B 3 F2 F 0.8385(3) 0.3327(3) 0.0644(3) 0.0609(12) Uani 0.676(5) 1 d PU B 3 F3 F 0.6808(3) 0.3306(4) 0.1402(4) 0.0744(15) Uani 0.676(5) 1 d PU B 3 F4 F 0.7195(3) 0.5227(3) 0.2026(3) 0.0700(14) Uani 0.676(5) 1 d PU B 3 F1' F 0.8298(8) 0.5551(6) 0.1783(7) 0.064(3) Uani 0.324(5) 1 d PU B 4 F2' F 0.8718(7) 0.4000(9) 0.0558(7) 0.077(3) Uani 0.324(5) 1 d PU B 4 F3' F 0.7347(8) 0.2788(5) 0.0849(6) 0.069(3) Uani 0.324(5) 1 d PU B 4 F4' F 0.6906(6) 0.4349(8) 0.2072(6) 0.068(3) Uani 0.324(5) 1 d PU B 4 F5 F 0.69385(18) 0.40145(16) 0.02286(15) 0.0629(6) Uani 1 1 d U B . F6 F 0.86708(18) 0.44839(18) 0.24351(16) 0.0695(6) Uani 1 1 d U B . N5 N 0.0685(2) 0.2307(2) 0.0787(2) 0.0481(7) Uani 1 1 d . . . C39 C 0.0930(3) 0.3166(3) 0.0783(3) 0.0375(8) Uani 1 1 d . . . C40 C 0.1246(3) 0.4270(3) 0.0762(3) 0.0556(10) Uani 1 1 d . . . H40A H 0.1132 0.4109 -0.0017 0.083 Uiso 1 1 d R . . H40B H 0.2081 0.4723 0.1169 0.083 Uiso 1 1 d R . . H40C H 0.0737 0.4718 0.1124 0.083 Uiso 1 1 d R . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Ag1 0.02118(12) 0.02130(11) 0.02598(13) 0.00810(9) 0.00630(10) 0.00438(9) O1 0.0291(11) 0.0268(10) 0.0298(12) 0.0142(9) 0.0108(9) 0.0070(9) N1 0.0244(12) 0.0190(11) 0.0221(13) 0.0063(10) 0.0064(10) 0.0066(10) N2 0.0239(12) 0.0219(11) 0.0218(13) 0.0068(10) 0.0080(11) 0.0084(11) N3 0.0223(12) 0.0181(11) 0.0304(14) 0.0121(11) 0.0071(11) 0.0049(10) N4 0.0237(12) 0.0188(11) 0.0363(15) 0.0143(11) 0.0134(12) 0.0081(11) C1 0.0277(15) 0.0246(14) 0.0327(17) 0.0155(14) 0.0101(14) 0.0149(13) C2 0.0319(16) 0.0282(15) 0.0294(17) 0.0160(14) 0.0125(14) 0.0134(14) C3 0.0405(18) 0.0266(15) 0.0328(18) 0.0137(14) 0.0087(15) 0.0150(15) C4 0.053(2) 0.0364(17) 0.0265(18) 0.0135(15) 0.0120(16) 0.0229(17) C5 0.047(2) 0.050(2) 0.038(2) 0.0291(17) 0.0258(17) 0.0292(18) C6 0.0331(17) 0.0344(16) 0.0364(19) 0.0228(15) 0.0134(15) 0.0198(15) C7 0.0391(19) 0.0424(18) 0.059(2) 0.0369(19) 0.0211(18) 0.0171(16) C8 0.0316(17) 0.0323(17) 0.059(2) 0.0283(18) 0.0078(17) 0.0046(15) C9 0.0357(17) 0.0242(15) 0.0383(19) 0.0149(14) 0.0028(15) 0.0089(14) C10 0.0271(15) 0.0226(14) 0.0349(18) 0.0154(13) 0.0077(14) 0.0112(13) C11 0.0294(15) 0.0188(13) 0.0254(16) 0.0061(12) 0.0064(13) 0.0090(13) C12 0.0190(14) 0.0282(15) 0.0277(17) 0.0076(13) 0.0024(13) 0.0032(13) C13 0.0202(14) 0.0348(16) 0.0266(17) 0.0120(14) 0.0025(13) 0.0095(14) C14 0.0241(15) 0.0206(14) 0.0196(15) 0.0048(12) 0.0070(13) 0.0075(12) C15 0.0298(16) 0.0245(14) 0.0326(18) 0.0139(14) 0.0121(14) 0.0118(13) C16 0.0192(14) 0.0239(14) 0.0233(16) 0.0089(13) 0.0052(12) 0.0097(12) C17 0.0290(15) 0.0192(13) 0.0291(17) 0.0083(13) 0.0073(14) 0.0111(13) C18 0.0263(15) 0.0221(14) 0.0278(16) 0.0115(13) 0.0061(13) 0.0067(13) C19 0.0232(14) 0.0230(14) 0.0220(16) 0.0062(12) 0.0048(12) 0.0071(12) C20 0.0181(13) 0.0187(13) 0.0218(15) 0.0051(12) 0.0019(12) 0.0029(12) C21 0.0156(13) 0.0222(13) 0.0222(15) 0.0099(12) 0.0000(12) 0.0008(12) C22 0.0351(18) 0.0365(18) 0.057(2) 0.0212(17) 0.0206(17) 0.0045(16) C23 0.0453(19) 0.0343(16) 0.0355(19) 0.0200(15) 0.0164(16) 0.0191(15) C24 0.0346(16) 0.0218(14) 0.0227(16) 0.0084(13) 0.0099(14) 0.0060(13) C25 0.0220(15) 0.0190(14) 0.0426(19) 0.0153(14) -0.0024(14) -0.0014(13) C26 0.0189(14) 0.0226(14) 0.054(2) 0.0201(15) 0.0084(15) 0.0032(13) C27 0.0232(14) 0.0172(13) 0.0277(16) 0.0122(12) 0.0083(13) 0.0067(12) C28 0.033(3) 0.030(2) 0.026(3) 0.014(2) 0.014(3) 0.012(2) C29 0.0342(19) 0.0282(18) 0.0240(19) 0.0124(15) 0.0183(16) 0.0146(16) C30 0.043(2) 0.035(2) 0.028(2) 0.0123(18) 0.0156(18) 0.019(2) C31 0.033(2) 0.042(2) 0.024(2) 0.007(2) 0.0117(18) 0.013(2) C32 0.036(2) 0.032(2) 0.031(2) 0.0109(18) 0.017(2) 0.012(2) C33 0.039(2) 0.023(2) 0.030(2) 0.0119(16) 0.020(2) 0.013(2) C34 0.042(2) 0.030(2) 0.041(2) 0.0153(18) 0.0211(19) 0.016(2) C35 0.044(2) 0.040(3) 0.054(3) 0.028(2) 0.023(2) 0.023(2) C36 0.039(3) 0.036(3) 0.053(3) 0.023(2) 0.014(2) 0.022(3) C37 0.030(3) 0.030(2) 0.040(2) 0.016(2) 0.019(2) 0.014(2) C38 0.032(2) 0.026(3) 0.028(2) 0.0120(19) 0.021(2) 0.013(2) C28' 0.031(5) 0.032(4) 0.029(5) 0.016(4) 0.011(4) 0.016(4) C29' 0.033(4) 0.027(3) 0.029(3) 0.013(3) 0.021(3) 0.014(3) C30' 0.033(4) 0.028(4) 0.040(4) 0.017(4) 0.015(4) 0.016(4) C31' 0.039(4) 0.034(5) 0.044(4) 0.019(4) 0.015(4) 0.015(5) C32' 0.043(4) 0.034(4) 0.044(4) 0.022(3) 0.017(4) 0.022(4) C33' 0.035(4) 0.024(4) 0.030(4) 0.014(3) 0.019(3) 0.014(4) C34' 0.039(4) 0.028(3) 0.032(4) 0.010(3) 0.021(3) 0.013(3) C35' 0.035(4) 0.032(4) 0.029(4) 0.008(4) 0.013(4) 0.004(4) C36' 0.034(4) 0.036(4) 0.027(4) 0.011(4) 0.011(4) 0.012(4) C37' 0.037(4) 0.033(3) 0.026(3) 0.010(3) 0.016(3) 0.014(3) C38' 0.033(4) 0.027(4) 0.027(4) 0.010(3) 0.019(3) 0.012(3) P1 0.0476(5) 0.0309(4) 0.0295(5) 0.0102(4) 0.0083(4) 0.0112(4) F1 0.073(3) 0.045(2) 0.066(3) 0.035(2) 0.0097(19) 0.0046(18) F2 0.069(3) 0.045(2) 0.054(2) 0.0056(17) 0.0079(18) 0.036(2) F3 0.056(2) 0.076(3) 0.101(3) 0.063(3) 0.010(2) 0.001(2) F4 0.082(3) 0.066(3) 0.052(2) 0.0080(18) 0.0198(19) 0.049(2) F1' 0.087(6) 0.026(3) 0.057(5) 0.015(3) -0.003(4) 0.003(4) F2' 0.079(5) 0.097(6) 0.072(5) 0.040(4) 0.042(4) 0.049(4) F3' 0.092(5) 0.033(3) 0.055(4) 0.008(3) 0.007(4) 0.009(4) F4' 0.064(4) 0.082(6) 0.056(4) 0.024(4) 0.041(3) 0.030(4) F5 0.0773(15) 0.0550(12) 0.0408(12) 0.0141(10) -0.0076(11) 0.0257(12) F6 0.0717(15) 0.0770(15) 0.0481(13) 0.0361(12) -0.0103(11) 0.0057(12) N5 0.0305(15) 0.0491(17) 0.068(2) 0.0329(17) 0.0098(15) 0.0122(14) C39 0.0274(17) 0.0423(19) 0.040(2) 0.0184(16) 0.0038(15) 0.0124(16) C40 0.052(2) 0.046(2) 0.069(3) 0.033(2) 0.008(2) 0.0106(19) _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 C27 2.074(3) 2_666 ? Ag1 C14 2.076(3) . ? O1 C21 1.393(3) . ? O1 C22 1.446(3) . ? N1 C14 1.357(3) . ? N1 C12 1.381(3) . ? N1 C11 1.477(3) . ? N2 C14 1.364(3) . ? N2 C13 1.384(3) . ? N2 C15 1.454(3) . ? N3 C27 1.351(3) . ? N3 C25 1.379(3) . ? N3 C24 1.460(3) . ? N4 C27 1.361(3) . ? N4 C28' 1.37(3) . ? N4 C26 1.375(3) . ? N4 C28 1.514(8) . ? C1 C2 1.412(3) . ? C1 C10 1.420(4) . ? C1 C6 1.424(4) . ? C2 C3 1.362(4) . ? C2 H2A 0.9500 . ? C3 C4 1.415(4) . ? C3 H3A 0.9500 . ? C4 C5 1.358(4) . ? C4 H4A 0.9500 . ? C5 C6 1.406(4) . ? C5 H5A 0.9500 . ? C6 C7 1.421(4) . ? C7 C8 1.360(4) . ? C7 H7A 0.9500 . ? C8 C9 1.418(4) . ? C8 H8A 0.9500 . ? C9 C10 1.379(3) . ? C9 H9A 0.9500 . ? C10 C11 1.516(3) . ? C11 H11A 0.9900 . ? C11 H11B 0.9900 . ? C12 C13 1.343(4) . ? C12 H12A 0.9500 . ? C13 H13A 0.9500 . ? C15 C16 1.520(3) . ? C15 H15A 0.9900 . ? C15 H15B 0.9900 . ? C16 C21 1.394(3) . ? C16 C17 1.398(3) . ? C17 C18 1.383(3) . ? C17 H17A 0.9500 . ? C18 C19 1.400(3) . ? C18 C23 1.519(3) . ? C19 C20 1.397(3) . ? C19 H19A 0.9500 . ? C20 C21 1.384(3) . ? C20 C24 1.515(3) . ? C22 H22A 0.9800 . ? C22 H22B 0.9800 . ? C22 H22C 0.9800 . ? C23 H23A 0.9800 . ? C23 H23B 0.9800 . ? C23 H23C 0.9800 . ? C24 H24A 0.9900 . ? C24 H24B 0.9900 . ? C25 C26 1.331(4) . ? C25 H25A 0.9500 . ? C26 H26A 0.9500 . ? C27 Ag1 2.074(3) 2_666 ? C28 C29 1.487(10) . ? C28 H28A 0.9900 . ? C28 H28B 0.9900 . ? C29 C30 1.372(5) . ? C29 C38 1.424(7) . ? C30 C31 1.419(6) . ? C30 H30A 0.9500 . ? C31 C32 1.363(7) . ? C31 H31A 0.9500 . ? C32 C33 1.427(7) . ? C32 H32A 0.9500 . ? C33 C34 1.412(6) . ? C33 C38 1.428(7) . ? C34 C35 1.356(8) . ? C34 H34A 0.9500 . ? C35 C36 1.416(9) . ? C35 H35A 0.9500 . ? C36 C37 1.393(12) . ? C36 H36A 0.9500 . ? C36 H31' 0.9377 . ? C37 C38 1.426(7) . ? C37 H37A 0.9500 . ? C28' C29' 1.57(3) . ? C28' H28C 0.9900 . ? C28' H28D 0.9900 . ? C29' C30' 1.366(19) . ? C29' C38' 1.440(17) . ? C30' C31' 1.36(3) . ? C30' H30B 0.9500 . ? C31' C32' 1.33(3) . ? C31' H31' 0.9566 . ? C32' C33' 1.44(2) . ? C32' H32B 0.9500 . ? C33' C38' 1.40(3) . ? C33' C34' 1.422(19) . ? C34' C35' 1.332(16) . ? C34' H34B 0.9500 . ? C35' C36' 1.419(19) . ? C35' H35B 0.9500 . ? C36' C37' 1.362(19) . ? C36' H36B 0.9500 . ? C37' C38' 1.44(2) . ? C37' H37B 0.9500 . ? P1 F1' 1.511(7) . ? P1 F4' 1.540(6) . ? P1 F3 1.564(3) . ? P1 F2 1.569(3) . ? P1 F5 1.592(2) . ? P1 F6 1.597(2) . ? P1 F1 1.607(3) . ? P1 F2' 1.611(7) . ? P1 F4 1.628(3) . ? P1 F3' 1.694(6) . ? N5 C39 1.133(4) . ? C39 C40 1.465(4) . ? C40 H40A 0.9800 . ? C40 H40B 0.9800 . ? C40 H40C 0.9800 . ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag C27 Ag1 C14 175.25(10) 2_666 . ? C21 O1 C22 113.2(2) . . ? C14 N1 C12 111.2(2) . . ? C14 N1 C11 124.7(2) . . ? C12 N1 C11 123.7(2) . . ? C14 N2 C13 111.0(2) . . ? C14 N2 C15 123.2(2) . . ? C13 N2 C15 125.0(2) . . ? C27 N3 C25 111.3(2) . . ? C27 N3 C24 123.9(2) . . ? C25 N3 C24 124.8(2) . . ? C27 N4 C28' 131.4(12) . . ? C27 N4 C26 110.5(2) . . ? C28' N4 C26 117.5(11) . . ? C27 N4 C28 122.0(4) . . ? C28' N4 C28 15.8(11) . . ? C26 N4 C28 127.1(4) . . ? C2 C1 C10 123.8(2) . . ? C2 C1 C6 116.8(3) . . ? C10 C1 C6 119.4(3) . . ? C3 C2 C1 122.2(2) . . ? C3 C2 H2A 118.9 . . ? C1 C2 H2A 118.9 . . ? C2 C3 C4 120.3(3) . . ? C2 C3 H3A 119.8 . . ? C4 C3 H3A 119.8 . . ? C5 C4 C3 119.2(3) . . ? C5 C4 H4A 120.4 . . ? C3 C4 H4A 120.4 . . ? C4 C5 C6 121.4(3) . . ? C4 C5 H5A 119.3 . . ? C6 C5 H5A 119.3 . . ? C5 C6 C7 121.4(3) . . ? C5 C6 C1 120.1(3) . . ? C7 C6 C1 118.6(3) . . ? C8 C7 C6 121.2(3) . . ? C8 C7 H7A 119.4 . . ? C6 C7 H7A 119.4 . . ? C7 C8 C9 120.2(3) . . ? C7 C8 H8A 119.9 . . ? C9 C8 H8A 119.9 . . ? C10 C9 C8 120.4(3) . . ? C10 C9 H9A 119.8 . . ? C8 C9 H9A 119.8 . . ? C9 C10 C1 120.1(2) . . ? C9 C10 C11 118.3(3) . . ? C1 C10 C11 121.6(2) . . ? N1 C11 C10 110.5(2) . . ? N1 C11 H11A 109.5 . . ? C10 C11 H11A 109.6 . . ? N1 C11 H11B 109.6 . . ? C10 C11 H11B 109.6 . . ? H11A C11 H11B 108.1 . . ? C13 C12 N1 107.0(2) . . ? C13 C12 H12A 126.5 . . ? N1 C12 H12A 126.5 . . ? C12 C13 N2 106.7(2) . . ? C12 C13 H13A 126.6 . . ? N2 C13 H13A 126.6 . . ? N1 C14 N2 104.0(2) . . ? N1 C14 Ag1 130.5(2) . . ? N2 C14 Ag1 125.40(18) . . ? N2 C15 C16 111.7(2) . . ? N2 C15 H15A 109.3 . . ? C16 C15 H15A 109.3 . . ? N2 C15 H15B 109.3 . . ? C16 C15 H15B 109.3 . . ? H15A C15 H15B 107.9 . . ? C21 C16 C17 117.4(2) . . ? C21 C16 C15 119.5(2) . . ? C17 C16 C15 123.1(2) . . ? C18 C17 C16 122.4(2) . . ? C18 C17 H17A 118.8 . . ? C16 C17 H17A 118.8 . . ? C17 C18 C19 118.4(2) . . ? C17 C18 C23 120.3(2) . . ? C19 C18 C23 121.3(2) . . ? C20 C19 C18 120.9(2) . . ? C20 C19 H19A 119.6 . . ? C18 C19 H19A 119.6 . . ? C21 C20 C19 118.8(2) . . ? C21 C20 C24 118.8(2) . . ? C19 C20 C24 122.4(2) . . ? C20 C21 O1 118.9(2) . . ? C20 C21 C16 122.1(2) . . ? O1 C21 C16 118.9(2) . . ? O1 C22 H22A 109.5 . . ? O1 C22 H22B 109.5 . . ? H22A C22 H22B 109.5 . . ? O1 C22 H22C 109.5 . . ? H22A C22 H22C 109.5 . . ? H22B C22 H22C 109.5 . . ? C18 C23 H23A 109.5 . . ? C18 C23 H23B 109.5 . . ? H23A C23 H23B 109.5 . . ? C18 C23 H23C 109.5 . . ? H23A C23 H23C 109.5 . . ? H23B C23 H23C 109.5 . . ? N3 C24 C20 114.2(2) . . ? N3 C24 H24A 108.7 . . ? C20 C24 H24A 108.7 . . ? N3 C24 H24B 108.7 . . ? C20 C24 H24B 108.7 . . ? H24A C24 H24B 107.6 . . ? C26 C25 N3 106.6(3) . . ? C26 C25 H25A 126.7 . . ? N3 C25 H25A 126.7 . . ? C25 C26 N4 107.5(2) . . ? C25 C26 H26A 126.3 . . ? N4 C26 H26A 126.3 . . ? N3 C27 N4 104.1(2) . . ? N3 C27 Ag1 126.65(19) . 2_666 ? N4 C27 Ag1 129.2(2) . 2_666 ? C29 C28 N4 112.3(6) . . ? C29 C28 H28A 109.1 . . ? N4 C28 H28A 109.1 . . ? C29 C28 H28B 109.1 . . ? N4 C28 H28B 109.1 . . ? H28A C28 H28B 107.9 . . ? C30 C29 C38 119.0(4) . . ? C30 C29 C28 119.1(4) . . ? C38 C29 C28 121.9(5) . . ? C29 C30 C31 122.0(4) . . ? C29 C30 H30A 119.0 . . ? C31 C30 H30A 119.0 . . ? C32 C31 C30 120.0(5) . . ? C32 C31 H31A 120.0 . . ? C30 C31 H31A 120.0 . . ? C31 C32 C33 120.1(5) . . ? C31 C32 H32A 119.9 . . ? C33 C32 H32A 119.9 . . ? C34 C33 C32 120.7(4) . . ? C34 C33 C38 119.8(5) . . ? C32 C33 C38 119.5(5) . . ? C35 C34 C33 120.5(5) . . ? C35 C34 H34A 119.8 . . ? C33 C34 H34A 119.8 . . ? C34 C35 C36 121.8(7) . . ? C34 C35 H35A 119.1 . . ? C36 C35 H35A 119.1 . . ? C37 C36 C35 118.7(9) . . ? C37 C36 H36A 120.7 . . ? C35 C36 H36A 120.7 . . ? C37 C36 H31' 113.3 . . ? C35 C36 H31' 127.9 . . ? H36A C36 H31' 7.9 . . ? C36 C37 C38 121.1(6) . . ? C36 C37 H37A 119.4 . . ? C38 C37 H37A 119.4 . . ? C29 C38 C37 122.6(5) . . ? C29 C38 C33 119.3(5) . . ? C37 C38 C33 118.1(5) . . ? N4 C28' C29' 116.2(17) . . ? N4 C28' H28C 108.2 . . ? C29' C28' H28C 108.2 . . ? N4 C28' H28D 108.2 . . ? C29' C28' H28D 108.2 . . ? H28C C28' H28D 107.4 . . ? C30' C29' C38' 119.6(13) . . ? C30' C29' C28' 115.2(13) . . ? C38' C29' C28' 125.1(15) . . ? C31' C30' C29' 118(2) . . ? C31' C30' H30B 121.2 . . ? C29' C30' H30B 121.2 . . ? C32' C31' C30' 127(3) . . ? C32' C31' H31' 117.0 . . ? C30' C31' H31' 116.0 . . ? C31' C32' C33' 117(2) . . ? C31' C32' H32B 121.4 . . ? C33' C32' H32B 121.4 . . ? C38' C33' C34' 120.5(15) . . ? C38' C33' C32' 118.0(14) . . ? C34' C33' C32' 121.4(15) . . ? C35' C34' C33' 120.8(12) . . ? C35' C34' H34B 119.6 . . ? C33' C34' H34B 119.6 . . ? C34' C35' C36' 119.2(12) . . ? C34' C35' H35B 120.4 . . ? C36' C35' H35B 120.4 . . ? C37' C36' C35' 122.8(16) . . ? C37' C36' H36B 118.6 . . ? C35' C36' H36B 118.6 . . ? C36' C37' C38' 118.4(15) . . ? C36' C37' H37B 120.8 . . ? C38' C37' H37B 120.8 . . ? C33' C38' C37' 118.3(15) . . ? C33' C38' C29' 120.2(15) . . ? C37' C38' C29' 121.5(16) . . ? F1' P1 F4' 94.5(4) . . ? F1' P1 F3 142.2(4) . . ? F4' P1 F3 47.9(3) . . ? F1' P1 F2 125.2(4) . . ? F4' P1 F2 137.8(4) . . ? F3 P1 F2 92.1(2) . . ? F1' P1 F5 94.1(3) . . ? F4' P1 F5 98.8(3) . . ? F3 P1 F5 89.54(16) . . ? F2 P1 F5 92.57(15) . . ? F1' P1 F6 85.8(3) . . ? F4' P1 F6 82.0(3) . . ? F3 P1 F6 91.07(16) . . ? F2 P1 F6 86.85(16) . . ? F5 P1 F6 179.18(12) . . ? F1' P1 F1 35.5(3) . . ? F4' P1 F1 129.9(4) . . ? F3 P1 F1 177.7(2) . . ? F2 P1 F1 90.2(2) . . ? F5 P1 F1 90.52(16) . . ? F6 P1 F1 88.90(16) . . ? F1' P1 F2' 91.6(4) . . ? F4' P1 F2' 173.3(4) . . ? F3 P1 F2' 126.2(4) . . ? F2 P1 F2' 35.5(3) . . ? F5 P1 F2' 83.6(3) . . ? F6 P1 F2' 95.6(3) . . ? F1 P1 F2' 56.2(3) . . ? F1' P1 F4 53.4(4) . . ? F4' P1 F4 44.0(3) . . ? F3 P1 F4 89.4(2) . . ? F2 P1 F4 178.1(2) . . ? F5 P1 F4 86.33(14) . . ? F6 P1 F4 94.24(15) . . ? F1 P1 F4 88.28(19) . . ? F2' P1 F4 142.8(4) . . ? F1' P1 F3' 175.3(4) . . ? F4' P1 F3' 88.6(4) . . ? F3 P1 F3' 41.3(3) . . ? F2 P1 F3' 51.0(3) . . ? F5 P1 F3' 88.9(3) . . ? F6 P1 F3' 91.2(3) . . ? F1 P1 F3' 141.1(3) . . ? F2' P1 F3' 85.1(4) . . ? F4 P1 F3' 130.5(3) . . ? N5 C39 C40 179.3(4) . . ? C39 C40 H40A 109.7 . . ? C39 C40 H40B 109.4 . . ? H40A C40 H40B 109.5 . . ? C39 C40 H40C 109.3 . . ? H40A C40 H40C 109.5 . . ? H40B C40 H40C 109.5 . . ? 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 C10 C1 C2 C3 -178.1(3) . . . . ? C6 C1 C2 C3 0.0(4) . . . . ? C1 C2 C3 C4 -0.8(4) . . . . ? C2 C3 C4 C5 0.5(4) . . . . ? C3 C4 C5 C6 0.6(4) . . . . ? C4 C5 C6 C7 177.9(3) . . . . ? C4 C5 C6 C1 -1.4(4) . . . . ? C2 C1 C6 C5 1.1(4) . . . . ? C10 C1 C6 C5 179.2(3) . . . . ? C2 C1 C6 C7 -178.2(2) . . . . ? C10 C1 C6 C7 -0.1(4) . . . . ? C5 C6 C7 C8 -177.5(3) . . . . ? C1 C6 C7 C8 1.8(4) . . . . ? C6 C7 C8 C9 -1.7(5) . . . . ? C7 C8 C9 C10 -0.2(4) . . . . ? C8 C9 C10 C1 1.9(4) . . . . ? C8 C9 C10 C11 -176.8(2) . . . . ? C2 C1 C10 C9 176.3(3) . . . . ? C6 C1 C10 C9 -1.8(4) . . . . ? C2 C1 C10 C11 -5.1(4) . . . . ? C6 C1 C10 C11 176.9(2) . . . . ? C14 N1 C11 C10 110.5(3) . . . . ? C12 N1 C11 C10 -61.4(3) . . . . ? C9 C10 C11 N1 104.1(3) . . . . ? C1 C10 C11 N1 -74.6(3) . . . . ? C14 N1 C12 C13 -0.3(3) . . . . ? C11 N1 C12 C13 172.5(2) . . . . ? N1 C12 C13 N2 0.4(3) . . . . ? C14 N2 C13 C12 -0.3(3) . . . . ? C15 N2 C13 C12 -170.5(2) . . . . ? C12 N1 C14 N2 0.1(3) . . . . ? C11 N1 C14 N2 -172.6(2) . . . . ? C12 N1 C14 Ag1 -176.04(18) . . . . ? C11 N1 C14 Ag1 11.2(4) . . . . ? C13 N2 C14 N1 0.2(3) . . . . ? C15 N2 C14 N1 170.5(2) . . . . ? C13 N2 C14 Ag1 176.54(18) . . . . ? C15 N2 C14 Ag1 -13.1(3) . . . . ? C27 Ag1 C14 N1 -119.0(11) 2_666 . . . ? C27 Ag1 C14 N2 65.6(12) 2_666 . . . ? C14 N2 C15 C16 -90.7(3) . . . . ? C13 N2 C15 C16 78.2(3) . . . . ? N2 C15 C16 C21 -168.6(2) . . . . ? N2 C15 C16 C17 9.2(4) . . . . ? C21 C16 C17 C18 0.8(4) . . . . ? C15 C16 C17 C18 -177.1(2) . . . . ? C16 C17 C18 C19 0.0(4) . . . . ? C16 C17 C18 C23 178.4(3) . . . . ? C17 C18 C19 C20 0.4(4) . . . . ? C23 C18 C19 C20 -177.9(2) . . . . ? C18 C19 C20 C21 -1.6(4) . . . . ? C18 C19 C20 C24 177.1(2) . . . . ? C19 C20 C21 O1 178.7(2) . . . . ? C24 C20 C21 O1 -0.1(4) . . . . ? C19 C20 C21 C16 2.6(4) . . . . ? C24 C20 C21 C16 -176.3(2) . . . . ? C22 O1 C21 C20 96.8(3) . . . . ? C22 O1 C21 C16 -86.9(3) . . . . ? C17 C16 C21 C20 -2.1(4) . . . . ? C15 C16 C21 C20 175.9(2) . . . . ? C17 C16 C21 O1 -178.3(2) . . . . ? C15 C16 C21 O1 -0.3(4) . . . . ? C27 N3 C24 C20 106.4(3) . . . . ? C25 N3 C24 C20 -70.5(3) . . . . ? C21 C20 C24 N3 160.5(2) . . . . ? C19 C20 C24 N3 -18.3(4) . . . . ? C27 N3 C25 C26 0.0(3) . . . . ? C24 N3 C25 C26 177.3(2) . . . . ? N3 C25 C26 N4 0.5(3) . . . . ? C27 N4 C26 C25 -0.9(3) . . . . ? C28' N4 C26 C25 171.4(12) . . . . ? C28 N4 C26 C25 -173.7(5) . . . . ? C25 N3 C27 N4 -0.5(3) . . . . ? C24 N3 C27 N4 -177.8(2) . . . . ? C25 N3 C27 Ag1 -178.36(17) . . . 2_666 ? C24 N3 C27 Ag1 4.4(3) . . . 2_666 ? C28' N4 C27 N3 -170.0(14) . . . . ? C26 N4 C27 N3 0.8(3) . . . . ? C28 N4 C27 N3 174.1(4) . . . . ? C28' N4 C27 Ag1 7.8(14) . . . 2_666 ? C26 N4 C27 Ag1 178.58(18) . . . 2_666 ? C28 N4 C27 Ag1 -8.1(5) . . . 2_666 ? C27 N4 C28 C29 59.3(7) . . . . ? C28' N4 C28 C29 -72(6) . . . . ? C26 N4 C28 C29 -128.6(4) . . . . ? N4 C28 C29 C30 -106.6(5) . . . . ? N4 C28 C29 C38 73.2(7) . . . . ? C38 C29 C30 C31 -2.1(6) . . . . ? C28 C29 C30 C31 177.7(5) . . . . ? C29 C30 C31 C32 1.2(6) . . . . ? C30 C31 C32 C33 0.0(6) . . . . ? C31 C32 C33 C34 -179.5(4) . . . . ? C31 C32 C33 C38 -0.2(7) . . . . ? C32 C33 C34 C35 179.0(4) . . . . ? C38 C33 C34 C35 -0.3(7) . . . . ? C33 C34 C35 C36 1.3(9) . . . . ? C34 C35 C36 C37 -1.0(12) . . . . ? C35 C36 C37 C38 -0.4(12) . . . . ? C30 C29 C38 C37 -178.6(4) . . . . ? C28 C29 C38 C37 1.7(7) . . . . ? C30 C29 C38 C33 1.8(6) . . . . ? C28 C29 C38 C33 -177.9(5) . . . . ? C36 C37 C38 C29 -178.3(7) . . . . ? C36 C37 C38 C33 1.3(9) . . . . ? C34 C33 C38 C29 178.6(4) . . . . ? C32 C33 C38 C29 -0.7(7) . . . . ? C34 C33 C38 C37 -1.0(7) . . . . ? C32 C33 C38 C37 179.7(4) . . . . ? C27 N4 C28' C29' 83.6(18) . . . . ? C26 N4 C28' C29' -86.7(19) . . . . ? C28 N4 C28' C29' 142(7) . . . . ? N4 C28' C29' C30' 75(2) . . . . ? N4 C28' C29' C38' -101.5(19) . . . . ? C38' C29' C30' C31' 2(2) . . . . ? C28' C29' C30' C31' -174(2) . . . . ? C29' C30' C31' C32' -7(4) . . . . ? C30' C31' C32' C33' 7(4) . . . . ? C31' C32' C33' C38' -3(3) . . . . ? C31' C32' C33' C34' 177(2) . . . . ? C38' C33' C34' C35' 0(2) . . . . ? C32' C33' C34' C35' 179.7(13) . . . . ? C33' C34' C35' C36' 0.7(17) . . . . ? C34' C35' C36' C37' -1.8(19) . . . . ? C35' C36' C37' C38' 2(2) . . . . ? C34' C33' C38' C37' -1(2) . . . . ? C32' C33' C38' C37' -179.9(14) . . . . ? C34' C33' C38' C29' 179.0(12) . . . . ? C32' C33' C38' C29' 0(2) . . . . ? C36' C37' C38' C33' 0(2) . . . . ? C36' C37' C38' C29' 180.0(13) . . . . ? C30' C29' C38' C33' 1(2) . . . . ? C28' C29' C38' C33' 177.0(17) . . . . ? C30' C29' C38' C37' -179.6(13) . . . . ? C28' C29' C38' C37' -3(2) . . . . ? _diffrn_measured_fraction_theta_max 0.996 _diffrn_reflns_theta_full 25.03 _diffrn_measured_fraction_theta_full 0.996 _refine_diff_density_max 0.507 _refine_diff_density_min -0.666 _refine_diff_density_rms 0.073 _database_code_depnum_ccdc_archive 'CCDC 898037' ####################################################################### # # 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_shelx _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C51.50 H48.25 Ag F6 N6.50 O1.75 P' _chemical_formula_weight 1033.05 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Ag Ag -0.8971 1.1015 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting Monoclinic _symmetry_space_group_name_H-M C2/c loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y, -z+1/2' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y, z-1/2' '-x+1/2, -y+1/2, -z' 'x+1/2, -y+1/2, z-1/2' _cell_length_a 16.080(6) _cell_length_b 26.639(9) _cell_length_c 25.248(8) _cell_angle_alpha 90.00 _cell_angle_beta 98.115(6) _cell_angle_gamma 90.00 _cell_volume 10706(6) _cell_formula_units_Z 8 _cell_measurement_temperature 113(2) _cell_measurement_reflns_used 17788 _cell_measurement_theta_min 1.5 _cell_measurement_theta_max 27.9 _exptl_crystal_description Prism _exptl_crystal_colour Colorless _exptl_crystal_size_max 0.20 _exptl_crystal_size_mid 0.20 _exptl_crystal_size_min 0.10 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.282 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 4238 _exptl_absorpt_coefficient_mu 0.469 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.9120 _exptl_absorpt_correction_T_max 0.9546 _exptl_absorpt_process_details CrystalClear _exptl_special_details ; ? ; _diffrn_ambient_temperature 113(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 'Rigaku Saturn724 CCD' _diffrn_measurement_method '\w and \f scans' _diffrn_detector_area_resol_mean 14.22 _diffrn_standards_number 0 _diffrn_standards_interval_count 0 _diffrn_standards_interval_time 0 _diffrn_standards_decay_% 0 _diffrn_reflns_number 39764 _diffrn_reflns_av_R_equivalents 0.0918 _diffrn_reflns_av_sigmaI/netI 0.0787 _diffrn_reflns_limit_h_min -19 _diffrn_reflns_limit_h_max 17 _diffrn_reflns_limit_k_min -31 _diffrn_reflns_limit_k_max 31 _diffrn_reflns_limit_l_min -30 _diffrn_reflns_limit_l_max 28 _diffrn_reflns_theta_min 1.49 _diffrn_reflns_theta_max 25.02 _reflns_number_total 9393 _reflns_number_gt 8152 _reflns_threshold_expression >2sigma(I) _computing_data_collection CrystalClear _computing_cell_refinement CrystalClear _computing_data_reduction CrystalClear _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'Bruker SHELXTL' _computing_publication_material 'CrystalStructure 3.8' _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^)+(0.1182P)^2^+38.6993P] 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 9393 _refine_ls_number_parameters 726 _refine_ls_number_restraints 369 _refine_ls_R_factor_all 0.1036 _refine_ls_R_factor_gt 0.0906 _refine_ls_wR_factor_ref 0.2443 _refine_ls_wR_factor_gt 0.2328 _refine_ls_goodness_of_fit_ref 1.109 _refine_ls_restrained_S_all 1.115 _refine_ls_shift/su_max 0.001 _refine_ls_shift/su_mean 0.000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Ag1 Ag 0.51314(3) 0.171721(18) 0.519408(18) 0.04129(19) Uani 1 1 d . . . O1 O 0.6496(3) 0.31455(18) 0.3843(2) 0.0528(11) Uani 1 1 d . . . N1 N 1.0372(3) 0.2862(2) 0.37489(19) 0.0436(12) Uani 1 1 d . . . N2 N 0.9063(3) 0.3047(2) 0.3643(2) 0.0427(12) Uani 1 1 d . . . N3 N 0.5138(3) 0.17922(19) 0.3972(2) 0.0419(12) Uani 1 1 d . . . N4 N 0.4778(3) 0.1053(2) 0.41689(19) 0.0426(12) Uani 1 1 d . . . C1 C 1.1040(4) 0.2059(3) 0.4605(3) 0.0470(15) Uani 1 1 d . . . C2 C 1.0770(4) 0.1733(3) 0.4153(3) 0.0552(18) Uani 1 1 d . . . H2 H 1.0756 0.1859 0.3800 0.066 Uiso 1 1 calc R . . C3 C 1.0538(4) 0.1252(3) 0.4225(3) 0.0584(18) Uani 1 1 d . . . H3 H 1.0364 0.1047 0.3922 0.070 Uiso 1 1 calc R . . C4 C 1.0552(4) 0.1049(3) 0.4746(3) 0.0613(19) Uani 1 1 d . . . H4 H 1.0396 0.0708 0.4787 0.074 Uiso 1 1 calc R . . C5 C 1.0786(4) 0.1335(3) 0.5187(3) 0.0583(18) Uani 1 1 d . . . H5 H 1.0780 0.1198 0.5534 0.070 Uiso 1 1 calc R . . C6 C 1.1043(4) 0.1849(3) 0.5126(3) 0.0488(16) Uani 1 1 d . . . C7 C 1.1312(4) 0.2141(3) 0.5576(3) 0.0506(16) Uani 1 1 d . . . H7 H 1.1305 0.2001 0.5921 0.061 Uiso 1 1 calc R . . C8 C 1.1590(4) 0.2631(3) 0.5532(3) 0.0474(15) Uani 1 1 d . . . C9 C 1.1867(4) 0.2930(3) 0.5996(3) 0.0535(17) Uani 1 1 d . . . H9 H 1.1855 0.2789 0.6341 0.064 Uiso 1 1 calc R . . C10 C 1.2142(4) 0.3403(3) 0.5957(3) 0.0577(19) Uani 1 1 d . . . H10 H 1.2327 0.3591 0.6271 0.069 Uiso 1 1 calc R . . C11 C 1.2158(4) 0.3625(3) 0.5441(3) 0.0534(17) Uani 1 1 d . . . H11 H 1.2353 0.3960 0.5415 0.064 Uiso 1 1 calc R . . C12 C 1.1893(4) 0.3356(3) 0.4986(3) 0.0506(17) Uani 1 1 d . . . H12 H 1.1903 0.3511 0.4648 0.061 Uiso 1 1 calc R . . C13 C 1.1602(4) 0.2848(3) 0.5003(3) 0.0472(15) Uani 1 1 d . . . C14 C 1.1304(4) 0.2551(3) 0.4547(3) 0.0481(15) Uani 1 1 d . . . C15 C 1.1258(4) 0.2780(3) 0.3989(2) 0.0473(15) Uani 1 1 d . . . H15A H 1.1562 0.3104 0.4012 0.057 Uiso 1 1 calc R . . H15B H 1.1534 0.2552 0.3757 0.057 Uiso 1 1 calc R . . C16 C 1.0064(4) 0.2746(3) 0.3221(3) 0.0522(16) Uani 1 1 d . . . H16 H 1.0371 0.2614 0.2957 0.063 Uiso 1 1 calc R . . C17 C 0.9226(4) 0.2860(3) 0.3160(3) 0.0478(15) Uani 1 1 d . . . H17 H 0.8832 0.2819 0.2845 0.057 Uiso 1 1 calc R . . C18 C 0.9751(4) 0.3043(3) 0.4008(3) 0.0446(14) Uani 1 1 d . . . C19 C 0.8213(4) 0.3152(2) 0.3770(3) 0.0463(15) Uani 1 1 d . . . H19A H 0.7874 0.3313 0.3458 0.056 Uiso 1 1 calc R . . H19B H 0.8251 0.3389 0.4074 0.056 Uiso 1 1 calc R . . C20 C 0.7783(4) 0.2675(2) 0.3912(2) 0.0416(14) Uani 1 1 d . . . C21 C 0.6917(4) 0.2690(2) 0.3937(2) 0.0418(14) Uani 1 1 d . . . C22 C 0.6477(4) 0.2259(2) 0.4036(2) 0.0414(14) Uani 1 1 d . . . C23 C 0.6911(4) 0.1808(3) 0.4125(3) 0.0501(16) Uani 1 1 d . . . H23 H 0.6614 0.1514 0.4200 0.060 Uiso 1 1 calc R . . C24 C 0.7775(4) 0.1778(3) 0.4106(3) 0.0506(16) Uani 1 1 d . . . C25 C 0.8195(4) 0.2218(3) 0.3996(2) 0.0462(15) Uani 1 1 d . . . H25 H 0.8781 0.2204 0.3979 0.055 Uiso 1 1 calc R . . C26 C 0.8238(5) 0.1282(3) 0.4187(4) 0.067(2) Uani 1 1 d . . . H26A H 0.8404 0.1172 0.3847 0.101 Uiso 1 1 calc R . . H26B H 0.7869 0.1030 0.4314 0.101 Uiso 1 1 calc R . . H26C H 0.8739 0.1324 0.4452 0.101 Uiso 1 1 calc R . . C27 C 0.6383(5) 0.3406(3) 0.4328(4) 0.069(2) Uani 1 1 d . . . H27A H 0.5984 0.3221 0.4514 0.104 Uiso 1 1 calc R . . H27B H 0.6165 0.3744 0.4240 0.104 Uiso 1 1 calc R . . H27C H 0.6924 0.3431 0.4561 0.104 Uiso 1 1 calc R . . C28 C 0.5525(4) 0.2284(3) 0.4026(3) 0.0464(15) Uani 1 1 d . . . H28A H 0.5400 0.2442 0.4361 0.056 Uiso 1 1 calc R . . H28B H 0.5278 0.2498 0.3723 0.056 Uiso 1 1 calc R . . C29 C 0.4957(4) 0.1538(3) 0.3491(3) 0.0494(16) Uani 1 1 d . . . H29 H 0.4993 0.1665 0.3144 0.059 Uiso 1 1 calc R . . C30 C 0.4718(4) 0.1072(3) 0.3615(3) 0.0539(17) Uani 1 1 d . . . H30 H 0.4543 0.0809 0.3371 0.065 Uiso 1 1 calc R . . C31 C 0.5024(4) 0.1498(3) 0.4390(2) 0.0421(14) Uani 1 1 d . . . C32 C 0.4620(4) 0.0596(2) 0.4477(3) 0.0435(14) Uani 1 1 d . . . H32A H 0.4024 0.0496 0.4389 0.052 Uiso 1 1 calc R . . H32B H 0.4734 0.0668 0.4865 0.052 Uiso 1 1 calc R . . C33 C 0.5179(4) 0.0172(3) 0.4341(3) 0.0487(15) Uani 1 1 d . . . C34 C 0.4896(5) -0.0176(3) 0.3938(3) 0.0566(18) Uani 1 1 d . . . C35 C 0.4033(5) -0.0174(3) 0.3661(3) 0.066(2) Uani 1 1 d . . . H35 H 0.3643 0.0062 0.3765 0.080 Uiso 1 1 calc R . . C36 C 0.3774(6) -0.0508(3) 0.3253(3) 0.077(2) Uani 1 1 d . . . H36 H 0.3210 -0.0506 0.3080 0.092 Uiso 1 1 calc R . . C37 C 0.4361(7) -0.0855(4) 0.3096(4) 0.083(3) Uani 1 1 d U . . H37 H 0.4184 -0.1078 0.2809 0.100 Uiso 1 1 calc R . . C38 C 0.5152(7) -0.0880(3) 0.3337(3) 0.081(3) Uani 1 1 d U . . H38 H 0.5523 -0.1119 0.3220 0.098 Uiso 1 1 calc R . . C39 C 0.5454(6) -0.0545(3) 0.3776(3) 0.065(2) Uani 1 1 d . . . C40 C 0.6289(6) -0.0550(3) 0.4035(3) 0.069(2) Uani 1 1 d . . . H40 H 0.6666 -0.0793 0.3929 0.083 Uiso 1 1 calc R . . C41 C 0.6580(5) -0.0219(3) 0.4434(3) 0.062(2) Uani 1 1 d . . . C42 C 0.7434(5) -0.0234(3) 0.4688(4) 0.072(2) Uani 1 1 d . . . H42 H 0.7807 -0.0474 0.4572 0.087 Uiso 1 1 calc R . . C43 C 0.7723(5) 0.0084(4) 0.5089(4) 0.077(2) Uani 1 1 d . . . H43 H 0.8289 0.0060 0.5258 0.092 Uiso 1 1 calc R . . C44 C 0.7180(4) 0.0453(3) 0.5256(3) 0.065(2) Uani 1 1 d . . . H44 H 0.7382 0.0676 0.5538 0.078 Uiso 1 1 calc R . . C45 C 0.6356(4) 0.0489(3) 0.5011(3) 0.0572(18) Uani 1 1 d . . . H45 H 0.6003 0.0741 0.5124 0.069 Uiso 1 1 calc R . . C46 C 0.6028(4) 0.0156(3) 0.4592(3) 0.0498(16) Uani 1 1 d . . . P1 P 0.22384(13) 0.13649(8) 0.69920(8) 0.0590(5) Uani 1 1 d U . . F1 F 0.2301(3) 0.1329(2) 0.63679(18) 0.0793(13) Uani 1 1 d U . . F2 F 0.2728(4) 0.0838(2) 0.7065(2) 0.0999(17) Uani 1 1 d U . . F6 F 0.2222(4) 0.1410(3) 0.7609(2) 0.1021(18) Uani 1 1 d U . . F4 F 0.1748(4) 0.1877(2) 0.6903(2) 0.1008(18) Uani 1 1 d U . . F3 F 0.1381(4) 0.1077(3) 0.6896(3) 0.114(2) Uani 1 1 d U . . F5 F 0.3123(4) 0.1653(3) 0.7070(3) 0.114(2) Uani 1 1 d U . . N5 N 0.3423(5) 0.3029(4) 0.7201(3) 0.090(2) Uani 1 1 d D . . C47 C 0.2820(5) 0.3027(4) 0.7390(3) 0.073(2) Uani 1 1 d D . . C48 C 0.2032(5) 0.2991(6) 0.7598(4) 0.107(4) Uani 1 1 d D . . H48A H 0.1647 0.3250 0.7432 0.160 Uiso 1 1 calc R . . H48B H 0.2128 0.3040 0.7986 0.160 Uiso 1 1 calc R . . H48C H 0.1786 0.2659 0.7516 0.160 Uiso 1 1 calc R . . N6 N 1.0000 0.2592(4) 0.7500 0.083(3) Uani 1 2 d SDU . . C49 C 1.0000 0.2170(5) 0.7500 0.087(4) Uani 1 2 d SDU . . C50 C 1.0000 0.1626(5) 0.7500 0.122(5) Uani 1 2 d SDU . . N7 N 0.6845(14) 0.0651(11) 0.2707(11) 0.077(6) Uani 0.25 1 d PDU A 1 C55 C 0.6147(15) 0.0573(14) 0.2721(13) 0.072(5) Uani 0.25 1 d PDU A 1 C56 C 0.5294(14) 0.0402(11) 0.2568(11) 0.062(6) Uani 0.25 1 d PDU . 1 O3 O 0.6322(17) 0.0355(10) 0.2921(10) 0.078(5) Uani 0.25 1 d PU B 2 C51 C 0.1846(15) 1.0311(14) 0.3465(15) 0.079(7) Uani 0.25 1 d PDU C 3 C52 C 0.1217(15) 0.9916(11) 0.3261(11) 0.065(4) Uani 0.25 1 d PDU C 3 C53 C -0.0096(12) 0.9731(8) 0.3537(8) 0.044(4) Uani 0.25 1 d PDU C 3 C54 C -0.0416(16) 0.9883(11) 0.4040(11) 0.046(5) Uani 0.25 1 d PDU C 3 O2 O 0.0624(9) 1.0061(6) 0.3614(6) 0.051(3) Uani 0.25 1 d PDU C 3 N8 N -0.1209(16) 1.0052(10) 0.3551(10) 0.092(7) Uani 0.30 1 d PDU D 4 C57 C -0.0724(14) 0.9912(9) 0.3886(9) 0.044(4) Uani 0.30 1 d PDU D 4 C58 C -0.0017(15) 0.9782(10) 0.4277(10) 0.062(5) Uani 0.30 1 d PDU D 4 N9 N 0.191(2) 1.0401(13) 0.3284(15) 0.076(7) Uani 0.20 1 d PDU E 5 C59 C 0.144(3) 1.0077(13) 0.3208(18) 0.072(6) Uani 0.20 1 d PDU E 5 C60 C 0.104(3) 0.9590(13) 0.3168(18) 0.077(8) Uani 0.20 1 d PDU E 5 O4 O 0.5000 0.3891(13) 0.7500 0.071(8) Uani 0.25 2 d SPU F 6 O4' O 0.464(2) 0.3975(15) 0.7724(15) 0.055(8) Uani 0.13 1 d PU . 7 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 0.0337(3) 0.0487(3) 0.0431(3) -0.0009(2) 0.0109(2) 0.00154(19) O1 0.039(2) 0.051(3) 0.071(3) 0.006(2) 0.017(2) 0.007(2) N1 0.038(3) 0.055(3) 0.040(3) 0.000(2) 0.011(2) 0.004(2) N2 0.032(3) 0.052(3) 0.044(3) -0.003(2) 0.006(2) 0.000(2) N3 0.035(3) 0.048(3) 0.045(3) 0.005(2) 0.012(2) 0.002(2) N4 0.039(3) 0.054(3) 0.037(3) -0.002(2) 0.012(2) -0.002(2) C1 0.029(3) 0.060(4) 0.053(4) -0.003(3) 0.009(3) 0.008(3) C2 0.041(4) 0.067(5) 0.058(4) 0.006(3) 0.007(3) 0.011(3) C3 0.040(4) 0.065(5) 0.069(5) -0.010(4) 0.002(3) 0.000(3) C4 0.047(4) 0.057(5) 0.079(5) 0.004(4) 0.008(4) 0.006(3) C5 0.038(3) 0.070(5) 0.068(5) 0.007(4) 0.011(3) 0.011(3) C6 0.034(3) 0.061(4) 0.052(4) 0.002(3) 0.011(3) 0.012(3) C7 0.035(3) 0.065(5) 0.054(4) 0.007(3) 0.014(3) 0.008(3) C8 0.031(3) 0.061(4) 0.051(4) 0.000(3) 0.010(3) 0.012(3) C9 0.037(3) 0.064(5) 0.062(4) -0.001(3) 0.014(3) 0.006(3) C10 0.034(3) 0.079(5) 0.060(5) -0.013(4) 0.006(3) 0.004(3) C11 0.034(3) 0.063(5) 0.065(5) 0.000(3) 0.011(3) 0.009(3) C12 0.032(3) 0.066(5) 0.054(4) 0.008(3) 0.006(3) 0.011(3) C13 0.031(3) 0.061(4) 0.051(4) 0.003(3) 0.010(3) 0.013(3) C14 0.035(3) 0.062(4) 0.049(4) 0.001(3) 0.012(3) 0.008(3) C15 0.030(3) 0.066(4) 0.047(4) 0.000(3) 0.010(3) 0.001(3) C16 0.049(4) 0.064(5) 0.045(4) -0.004(3) 0.011(3) 0.000(3) C17 0.044(3) 0.053(4) 0.046(4) 0.001(3) 0.005(3) -0.005(3) C18 0.032(3) 0.050(4) 0.053(4) -0.002(3) 0.010(3) 0.004(3) C19 0.036(3) 0.048(4) 0.057(4) 0.002(3) 0.013(3) 0.000(3) C20 0.034(3) 0.051(4) 0.039(3) 0.005(3) 0.005(2) 0.000(3) C21 0.037(3) 0.048(4) 0.042(3) 0.002(3) 0.011(3) 0.008(3) C22 0.038(3) 0.048(4) 0.041(3) 0.005(3) 0.014(3) 0.004(3) C23 0.039(3) 0.055(4) 0.059(4) 0.005(3) 0.017(3) 0.001(3) C24 0.039(3) 0.057(4) 0.058(4) 0.007(3) 0.014(3) 0.008(3) C25 0.033(3) 0.058(4) 0.048(4) 0.011(3) 0.008(3) -0.002(3) C26 0.045(4) 0.058(5) 0.103(6) 0.009(4) 0.025(4) 0.009(3) C27 0.067(5) 0.051(5) 0.094(6) -0.012(4) 0.028(4) 0.004(4) C28 0.035(3) 0.055(4) 0.051(4) 0.010(3) 0.015(3) 0.004(3) C29 0.044(4) 0.056(4) 0.050(4) 0.005(3) 0.015(3) 0.005(3) C30 0.045(4) 0.068(5) 0.048(4) -0.002(3) 0.007(3) 0.001(3) C31 0.033(3) 0.058(4) 0.036(3) -0.003(3) 0.007(2) -0.006(3) C32 0.041(3) 0.044(4) 0.048(3) -0.001(3) 0.014(3) 0.000(3) C33 0.051(4) 0.045(4) 0.054(4) 0.003(3) 0.021(3) -0.004(3) C34 0.071(5) 0.049(4) 0.054(4) 0.003(3) 0.022(4) -0.010(3) C35 0.078(5) 0.059(5) 0.062(5) 0.002(4) 0.012(4) -0.018(4) C36 0.092(6) 0.071(6) 0.066(5) -0.005(4) 0.008(5) -0.023(5) C37 0.113(6) 0.070(5) 0.066(5) -0.006(4) 0.011(5) -0.018(5) C38 0.122(7) 0.063(5) 0.064(5) 0.000(4) 0.029(5) 0.004(5) C39 0.101(7) 0.041(4) 0.058(4) 0.005(3) 0.028(4) -0.001(4) C40 0.091(6) 0.054(5) 0.070(5) 0.006(4) 0.037(5) 0.017(4) C41 0.064(5) 0.057(5) 0.069(5) 0.018(4) 0.029(4) 0.014(4) C42 0.062(5) 0.069(6) 0.090(6) 0.020(5) 0.028(4) 0.026(4) C43 0.047(4) 0.075(6) 0.110(7) 0.029(5) 0.017(4) 0.007(4) C44 0.044(4) 0.060(5) 0.091(6) 0.013(4) 0.007(4) -0.003(3) C45 0.050(4) 0.054(4) 0.067(5) 0.009(4) 0.010(3) 0.001(3) C46 0.051(4) 0.045(4) 0.057(4) 0.012(3) 0.018(3) 0.003(3) P1 0.0536(11) 0.0667(13) 0.0562(11) 0.0005(9) 0.0061(9) -0.0012(9) F1 0.077(3) 0.096(3) 0.066(3) -0.001(2) 0.014(2) 0.024(3) F2 0.109(4) 0.101(4) 0.093(3) 0.023(3) 0.025(3) 0.038(3) F6 0.110(4) 0.135(5) 0.062(3) -0.003(3) 0.015(3) 0.012(4) F4 0.129(4) 0.098(4) 0.078(3) 0.003(3) 0.023(3) 0.041(3) F3 0.087(4) 0.122(5) 0.142(5) -0.038(4) 0.041(3) -0.031(3) F5 0.084(4) 0.136(5) 0.121(4) -0.017(4) 0.014(3) -0.033(3) N5 0.077(5) 0.115(7) 0.080(5) 0.010(5) 0.015(4) 0.022(5) C47 0.071(6) 0.088(6) 0.061(5) 0.003(4) 0.014(4) 0.018(5) C48 0.088(7) 0.168(12) 0.067(6) 0.008(6) 0.022(5) 0.019(8) N6 0.090(6) 0.090(6) 0.074(5) 0.000 0.027(5) 0.000 C49 0.084(6) 0.094(7) 0.092(6) 0.000 0.042(5) 0.000 C50 0.118(8) 0.113(9) 0.145(9) 0.000 0.053(7) 0.000 N7 0.083(9) 0.069(9) 0.074(9) -0.007(7) -0.001(8) 0.003(8) C55 0.087(8) 0.073(8) 0.061(7) -0.003(6) 0.022(6) 0.007(6) C56 0.077(9) 0.073(9) 0.043(8) 0.000(7) 0.030(7) 0.008(7) O3 0.090(8) 0.079(8) 0.069(8) -0.003(6) 0.024(6) 0.005(7) C51 0.075(9) 0.082(9) 0.081(10) 0.006(8) 0.012(8) 0.001(8) C52 0.063(6) 0.063(7) 0.070(6) -0.003(6) 0.011(6) -0.002(6) C53 0.043(6) 0.038(6) 0.052(6) -0.001(5) 0.007(5) -0.007(5) C54 0.046(8) 0.036(7) 0.056(8) 0.004(7) 0.006(7) -0.013(7) O2 0.047(6) 0.049(6) 0.059(6) -0.008(5) 0.009(5) -0.003(5) N8 0.091(10) 0.085(10) 0.102(10) -0.010(8) 0.020(8) -0.001(8) C57 0.042(7) 0.039(6) 0.050(7) -0.001(6) 0.008(6) -0.009(6) C58 0.065(8) 0.056(8) 0.063(8) 0.006(7) 0.002(7) -0.015(7) N9 0.073(9) 0.077(9) 0.078(9) 0.007(8) 0.014(7) -0.005(7) C59 0.072(8) 0.069(8) 0.077(8) -0.002(7) 0.010(6) -0.001(7) C60 0.078(10) 0.074(10) 0.080(10) -0.001(8) 0.008(8) -0.002(8) O4 0.071(11) 0.064(10) 0.076(11) 0.000 0.002(8) 0.000 O4' 0.058(11) 0.056(11) 0.052(11) 0.003(8) 0.007(8) -0.010(8) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Ag1 C18 2.095(6) 7_656 ? Ag1 C31 2.095(6) . ? O1 C21 1.393(7) . ? O1 C27 1.443(9) . ? N1 C18 1.358(8) . ? N1 C16 1.389(8) . ? N1 C15 1.484(7) . ? N2 C18 1.336(8) . ? N2 C17 1.376(8) . ? N2 C19 1.474(8) . ? N3 C31 1.348(8) . ? N3 C29 1.385(9) . ? N3 C28 1.448(8) . ? N4 C31 1.347(8) . ? N4 C30 1.390(8) . ? N4 C32 1.485(8) . ? C1 C14 1.392(10) . ? C1 C6 1.429(9) . ? C1 C2 1.451(10) . ? C2 C3 1.355(10) . ? C2 H2 0.9500 . ? C3 C4 1.419(11) . ? C3 H3 0.9500 . ? C4 C5 1.359(11) . ? C4 H4 0.9500 . ? C5 C6 1.446(10) . ? C5 H5 0.9500 . ? C6 C7 1.392(10) . ? C7 C8 1.390(10) . ? C7 H7 0.9500 . ? C8 C9 1.434(10) . ? C8 C13 1.457(9) . ? C9 C10 1.345(11) . ? C9 H9 0.9500 . ? C10 C11 1.433(10) . ? C10 H10 0.9500 . ? C11 C12 1.371(10) . ? C11 H11 0.9500 . ? C12 C13 1.435(10) . ? C12 H12 0.9500 . ? C13 C14 1.424(10) . ? C14 C15 1.526(9) . ? C15 H15A 0.9900 . ? C15 H15B 0.9900 . ? C16 C17 1.369(9) . ? C16 H16 0.9500 . ? C17 H17 0.9500 . ? C18 Ag1 2.095(6) 7_656 ? C19 C20 1.514(9) . ? C19 H19A 0.9900 . ? C19 H19B 0.9900 . ? C20 C25 1.386(9) . ? C20 C21 1.404(8) . ? C21 C22 1.389(9) . ? C22 C23 1.393(9) . ? C22 C28 1.530(8) . ? C23 C24 1.400(9) . ? C23 H23 0.9500 . ? C24 C25 1.402(9) . ? C24 C26 1.514(10) . ? C25 H25 0.9500 . ? C26 H26A 0.9800 . ? C26 H26B 0.9800 . ? C26 H26C 0.9800 . ? C27 H27A 0.9800 . ? C27 H27B 0.9800 . ? C27 H27C 0.9800 . ? C28 H28A 0.9900 . ? C28 H28B 0.9900 . ? C29 C30 1.347(10) . ? C29 H29 0.9500 . ? C30 H30 0.9500 . ? C32 C33 1.512(9) . ? C32 H32A 0.9900 . ? C32 H32B 0.9900 . ? C33 C34 1.403(10) . ? C33 C46 1.422(9) . ? C34 C39 1.429(11) . ? C34 C35 1.463(11) . ? C35 C36 1.380(11) . ? C35 H35 0.9500 . ? C36 C37 1.417(14) . ? C36 H36 0.9500 . ? C37 C38 1.331(14) . ? C37 H37 0.9500 . ? C38 C39 1.453(12) . ? C38 H38 0.9500 . ? C39 C40 1.407(12) . ? C40 C41 1.370(12) . ? C40 H40 0.9500 . ? C41 C46 1.431(10) . ? C41 C42 1.431(11) . ? C42 C43 1.351(12) . ? C42 H42 0.9500 . ? C43 C44 1.418(12) . ? C43 H43 0.9500 . ? C44 C45 1.384(10) . ? C44 H44 0.9500 . ? C45 C46 1.423(10) . ? C45 H45 0.9500 . ? P1 F3 1.566(6) . ? P1 F6 1.567(5) . ? P1 F4 1.576(6) . ? P1 F1 1.596(5) . ? P1 F5 1.604(6) . ? P1 F2 1.606(6) . ? N5 C47 1.141(7) . ? C47 C48 1.441(7) . ? C48 H48A 0.9800 . ? C48 H48B 0.9800 . ? C48 H48C 0.9800 . ? N6 C49 1.126(8) . ? C49 C50 1.447(8) . ? N7 C55 1.146(9) . ? C55 C56 1.445(9) . ? C56 C56 0.96(4) 2_655 ? C51 C52 1.500(10) . ? C52 O2 1.446(10) . ? C53 O2 1.444(10) . ? C53 C54 1.493(10) . ? N8 C57 1.131(8) . ? C57 C58 1.437(8) . ? N9 C59 1.140(9) . ? C59 C60 1.443(9) . ? O4' O4' 1.72(8) 2_656 ? 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 C18 Ag1 C31 178.3(3) 7_656 . ? C21 O1 C27 113.0(5) . . ? C18 N1 C16 110.8(5) . . ? C18 N1 C15 125.8(5) . . ? C16 N1 C15 123.4(5) . . ? C18 N2 C17 111.5(5) . . ? C18 N2 C19 123.6(5) . . ? C17 N2 C19 124.0(5) . . ? C31 N3 C29 111.5(5) . . ? C31 N3 C28 123.8(5) . . ? C29 N3 C28 124.0(5) . . ? C31 N4 C30 111.1(6) . . ? C31 N4 C32 124.5(5) . . ? C30 N4 C32 124.4(6) . . ? C14 C1 C6 120.3(6) . . ? C14 C1 C2 122.8(6) . . ? C6 C1 C2 116.9(7) . . ? C3 C2 C1 121.2(7) . . ? C3 C2 H2 119.4 . . ? C1 C2 H2 119.4 . . ? C2 C3 C4 121.2(7) . . ? C2 C3 H3 119.4 . . ? C4 C3 H3 119.4 . . ? C5 C4 C3 120.8(8) . . ? C5 C4 H4 119.6 . . ? C3 C4 H4 119.6 . . ? C4 C5 C6 119.7(7) . . ? C4 C5 H5 120.2 . . ? C6 C5 H5 120.2 . . ? C7 C6 C1 119.5(7) . . ? C7 C6 C5 120.2(6) . . ? C1 C6 C5 120.3(6) . . ? C8 C7 C6 121.7(6) . . ? C8 C7 H7 119.2 . . ? C6 C7 H7 119.2 . . ? C7 C8 C9 121.4(6) . . ? C7 C8 C13 119.5(6) . . ? C9 C8 C13 119.1(7) . . ? C10 C9 C8 121.8(7) . . ? C10 C9 H9 119.1 . . ? C8 C9 H9 119.1 . . ? C9 C10 C11 120.2(7) . . ? C9 C10 H10 119.9 . . ? C11 C10 H10 119.9 . . ? C12 C11 C10 120.2(7) . . ? C12 C11 H11 119.9 . . ? C10 C11 H11 119.9 . . ? C11 C12 C13 122.1(7) . . ? C11 C12 H12 118.9 . . ? C13 C12 H12 118.9 . . ? C14 C13 C12 125.0(6) . . ? C14 C13 C8 118.3(6) . . ? C12 C13 C8 116.6(6) . . ? C1 C14 C13 120.7(6) . . ? C1 C14 C15 119.8(6) . . ? C13 C14 C15 119.5(6) . . ? N1 C15 C14 110.8(5) . . ? N1 C15 H15A 109.5 . . ? C14 C15 H15A 109.5 . . ? N1 C15 H15B 109.5 . . ? C14 C15 H15B 109.5 . . ? H15A C15 H15B 108.1 . . ? C17 C16 N1 105.7(6) . . ? C17 C16 H16 127.2 . . ? N1 C16 H16 127.2 . . ? C16 C17 N2 106.7(6) . . ? C16 C17 H17 126.6 . . ? N2 C17 H17 126.6 . . ? N2 C18 N1 105.2(5) . . ? N2 C18 Ag1 127.9(4) . 7_656 ? N1 C18 Ag1 126.8(4) . 7_656 ? N2 C19 C20 111.1(5) . . ? N2 C19 H19A 109.4 . . ? C20 C19 H19A 109.4 . . ? N2 C19 H19B 109.4 . . ? C20 C19 H19B 109.4 . . ? H19A C19 H19B 108.0 . . ? C25 C20 C21 118.3(6) . . ? C25 C20 C19 123.3(5) . . ? C21 C20 C19 118.4(6) . . ? C22 C21 O1 120.2(5) . . ? C22 C21 C20 121.2(6) . . ? O1 C21 C20 118.6(6) . . ? C21 C22 C23 119.1(6) . . ? C21 C22 C28 119.7(5) . . ? C23 C22 C28 121.1(6) . . ? C22 C23 C24 121.3(6) . . ? C22 C23 H23 119.3 . . ? C24 C23 H23 119.3 . . ? C23 C24 C25 117.9(6) . . ? C23 C24 C26 121.1(6) . . ? C25 C24 C26 121.0(6) . . ? C20 C25 C24 122.2(6) . . ? C20 C25 H25 118.9 . . ? C24 C25 H25 118.9 . . ? C24 C26 H26A 109.5 . . ? C24 C26 H26B 109.5 . . ? H26A C26 H26B 109.5 . . ? C24 C26 H26C 109.5 . . ? H26A C26 H26C 109.5 . . ? H26B C26 H26C 109.5 . . ? O1 C27 H27A 109.5 . . ? O1 C27 H27B 109.5 . . ? H27A C27 H27B 109.5 . . ? O1 C27 H27C 109.5 . . ? H27A C27 H27C 109.5 . . ? H27B C27 H27C 109.5 . . ? N3 C28 C22 112.2(5) . . ? N3 C28 H28A 109.2 . . ? C22 C28 H28A 109.2 . . ? N3 C28 H28B 109.2 . . ? C22 C28 H28B 109.2 . . ? H28A C28 H28B 107.9 . . ? C30 C29 N3 106.2(6) . . ? C30 C29 H29 126.9 . . ? N3 C29 H29 126.9 . . ? C29 C30 N4 106.6(6) . . ? C29 C30 H30 126.7 . . ? N4 C30 H30 126.7 . . ? N4 C31 N3 104.5(5) . . ? N4 C31 Ag1 128.8(5) . . ? N3 C31 Ag1 126.5(5) . . ? N4 C32 C33 110.0(5) . . ? N4 C32 H32A 109.7 . . ? C33 C32 H32A 109.7 . . ? N4 C32 H32B 109.7 . . ? C33 C32 H32B 109.7 . . ? H32A C32 H32B 108.2 . . ? C34 C33 C46 119.7(6) . . ? C34 C33 C32 121.0(6) . . ? C46 C33 C32 119.0(6) . . ? C33 C34 C39 120.6(7) . . ? C33 C34 C35 122.2(7) . . ? C39 C34 C35 117.2(7) . . ? C36 C35 C34 121.4(9) . . ? C36 C35 H35 119.3 . . ? C34 C35 H35 119.3 . . ? C35 C36 C37 119.1(9) . . ? C35 C36 H36 120.4 . . ? C37 C36 H36 120.4 . . ? C38 C37 C36 122.4(9) . . ? C38 C37 H37 118.8 . . ? C36 C37 H37 118.8 . . ? C37 C38 C39 120.9(9) . . ? C37 C38 H38 119.5 . . ? C39 C38 H38 119.5 . . ? C40 C39 C34 118.1(7) . . ? C40 C39 C38 122.9(8) . . ? C34 C39 C38 119.0(9) . . ? C41 C40 C39 122.6(7) . . ? C41 C40 H40 118.7 . . ? C39 C40 H40 118.7 . . ? C40 C41 C46 119.5(8) . . ? C40 C41 C42 121.2(8) . . ? C46 C41 C42 119.2(8) . . ? C43 C42 C41 121.7(8) . . ? C43 C42 H42 119.1 . . ? C41 C42 H42 119.1 . . ? C42 C43 C44 119.7(8) . . ? C42 C43 H43 120.1 . . ? C44 C43 H43 120.1 . . ? C45 C44 C43 120.4(8) . . ? C45 C44 H44 119.8 . . ? C43 C44 H44 119.8 . . ? C44 C45 C46 121.3(7) . . ? C44 C45 H45 119.3 . . ? C46 C45 H45 119.3 . . ? C33 C46 C45 123.0(6) . . ? C33 C46 C41 119.5(7) . . ? C45 C46 C41 117.6(7) . . ? F3 P1 F6 93.1(4) . . ? F3 P1 F4 89.4(4) . . ? F6 P1 F4 89.8(3) . . ? F3 P1 F1 89.7(3) . . ? F6 P1 F1 177.2(3) . . ? F4 P1 F1 90.6(3) . . ? F3 P1 F5 177.9(4) . . ? F6 P1 F5 88.9(4) . . ? F4 P1 F5 91.2(4) . . ? F1 P1 F5 88.3(3) . . ? F3 P1 F2 89.8(4) . . ? F6 P1 F2 91.7(3) . . ? F4 P1 F2 178.3(3) . . ? F1 P1 F2 87.9(3) . . ? F5 P1 F2 89.6(4) . . ? N5 C47 C48 175.1(12) . . ? C47 C48 H48A 109.5 . . ? C47 C48 H48B 109.5 . . ? H48A C48 H48B 109.5 . . ? C47 C48 H48C 109.5 . . ? H48A C48 H48C 109.5 . . ? H48B C48 H48C 109.5 . . ? N6 C49 C50 180.000(3) . . ? N7 C55 C56 161(3) . . ? C56 C56 C55 161(2) 2_655 . ? O2 C52 C51 94.1(8) . . ? O2 C53 C54 95.0(8) . . ? C53 O2 C52 109.9(15) . . ? N8 C57 C58 171(3) . . ? N9 C59 C60 165(4) . . ? 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 C14 C1 C2 C3 178.2(6) . . . . ? C6 C1 C2 C3 -0.3(9) . . . . ? C1 C2 C3 C4 -0.1(10) . . . . ? C2 C3 C4 C5 1.1(11) . . . . ? C3 C4 C5 C6 -1.5(10) . . . . ? C14 C1 C6 C7 0.2(9) . . . . ? C2 C1 C6 C7 178.7(6) . . . . ? C14 C1 C6 C5 -178.7(6) . . . . ? C2 C1 C6 C5 -0.1(9) . . . . ? C4 C5 C6 C7 -177.8(6) . . . . ? C4 C5 C6 C1 1.0(9) . . . . ? C1 C6 C7 C8 -1.0(9) . . . . ? C5 C6 C7 C8 177.8(6) . . . . ? C6 C7 C8 C9 -180.0(6) . . . . ? C6 C7 C8 C13 0.1(9) . . . . ? C7 C8 C9 C10 179.5(6) . . . . ? C13 C8 C9 C10 -0.6(9) . . . . ? C8 C9 C10 C11 0.6(10) . . . . ? C9 C10 C11 C12 0.0(10) . . . . ? C10 C11 C12 C13 -0.7(9) . . . . ? C11 C12 C13 C14 178.8(6) . . . . ? C11 C12 C13 C8 0.7(9) . . . . ? C7 C8 C13 C14 1.6(8) . . . . ? C9 C8 C13 C14 -178.3(5) . . . . ? C7 C8 C13 C12 179.8(5) . . . . ? C9 C8 C13 C12 -0.1(8) . . . . ? C6 C1 C14 C13 1.6(9) . . . . ? C2 C1 C14 C13 -176.9(6) . . . . ? C6 C1 C14 C15 -177.1(5) . . . . ? C2 C1 C14 C15 4.5(9) . . . . ? C12 C13 C14 C1 179.5(6) . . . . ? C8 C13 C14 C1 -2.4(8) . . . . ? C12 C13 C14 C15 -1.8(9) . . . . ? C8 C13 C14 C15 176.3(5) . . . . ? C18 N1 C15 C14 41.6(9) . . . . ? C16 N1 C15 C14 -136.4(6) . . . . ? C1 C14 C15 N1 69.4(8) . . . . ? C13 C14 C15 N1 -109.2(6) . . . . ? C18 N1 C16 C17 -0.1(8) . . . . ? C15 N1 C16 C17 178.2(6) . . . . ? N1 C16 C17 N2 1.0(8) . . . . ? C18 N2 C17 C16 -1.6(8) . . . . ? C19 N2 C17 C16 -171.5(6) . . . . ? C17 N2 C18 N1 1.6(7) . . . . ? C19 N2 C18 N1 171.4(6) . . . . ? C17 N2 C18 Ag1 179.9(5) . . . 7_656 ? C19 N2 C18 Ag1 -10.2(9) . . . 7_656 ? C16 N1 C18 N2 -0.9(8) . . . . ? C15 N1 C18 N2 -179.1(6) . . . . ? C16 N1 C18 Ag1 -179.3(5) . . . 7_656 ? C15 N1 C18 Ag1 2.5(10) . . . 7_656 ? C18 N2 C19 C20 -89.4(7) . . . . ? C17 N2 C19 C20 79.2(8) . . . . ? N2 C19 C20 C25 10.0(9) . . . . ? N2 C19 C20 C21 -167.2(5) . . . . ? C27 O1 C21 C22 84.2(7) . . . . ? C27 O1 C21 C20 -97.8(7) . . . . ? C25 C20 C21 C22 -0.9(9) . . . . ? C19 C20 C21 C22 176.5(6) . . . . ? C25 C20 C21 O1 -178.9(5) . . . . ? C19 C20 C21 O1 -1.5(9) . . . . ? O1 C21 C22 C23 179.6(6) . . . . ? C20 C21 C22 C23 1.6(9) . . . . ? O1 C21 C22 C28 1.7(9) . . . . ? C20 C21 C22 C28 -176.3(6) . . . . ? C21 C22 C23 C24 -1.3(10) . . . . ? C28 C22 C23 C24 176.5(6) . . . . ? C22 C23 C24 C25 0.3(10) . . . . ? C22 C23 C24 C26 -178.1(7) . . . . ? C21 C20 C25 C24 -0.2(9) . . . . ? C19 C20 C25 C24 -177.4(6) . . . . ? C23 C24 C25 C20 0.5(10) . . . . ? C26 C24 C25 C20 178.9(7) . . . . ? C31 N3 C28 C22 89.9(7) . . . . ? C29 N3 C28 C22 -80.1(7) . . . . ? C21 C22 C28 N3 162.2(5) . . . . ? C23 C22 C28 N3 -15.6(8) . . . . ? C31 N3 C29 C30 0.3(7) . . . . ? C28 N3 C29 C30 171.4(6) . . . . ? N3 C29 C30 N4 -1.2(7) . . . . ? C31 N4 C30 C29 1.8(7) . . . . ? C32 N4 C30 C29 -176.2(5) . . . . ? C30 N4 C31 N3 -1.5(7) . . . . ? C32 N4 C31 N3 176.5(5) . . . . ? C30 N4 C31 Ag1 174.6(4) . . . . ? C32 N4 C31 Ag1 -7.4(9) . . . . ? C29 N3 C31 N4 0.7(7) . . . . ? C28 N3 C31 N4 -170.4(5) . . . . ? C29 N3 C31 Ag1 -175.5(4) . . . . ? C28 N3 C31 Ag1 13.4(8) . . . . ? C18 Ag1 C31 N4 -178(100) 7_656 . . . ? C18 Ag1 C31 N3 -3(8) 7_656 . . . ? C31 N4 C32 C33 -121.9(6) . . . . ? C30 N4 C32 C33 55.9(8) . . . . ? N4 C32 C33 C34 -93.4(7) . . . . ? N4 C32 C33 C46 80.8(7) . . . . ? C46 C33 C34 C39 -0.4(10) . . . . ? C32 C33 C34 C39 173.8(6) . . . . ? C46 C33 C34 C35 -179.3(6) . . . . ? C32 C33 C34 C35 -5.2(10) . . . . ? C33 C34 C35 C36 177.7(7) . . . . ? C39 C34 C35 C36 -1.3(11) . . . . ? C34 C35 C36 C37 -0.8(12) . . . . ? C35 C36 C37 C38 1.7(14) . . . . ? C36 C37 C38 C39 -0.4(14) . . . . ? C33 C34 C39 C40 0.5(10) . . . . ? C35 C34 C39 C40 179.5(7) . . . . ? C33 C34 C39 C38 -176.4(7) . . . . ? C35 C34 C39 C38 2.6(10) . . . . ? C37 C38 C39 C40 -178.6(8) . . . . ? C37 C38 C39 C34 -1.8(12) . . . . ? C34 C39 C40 C41 0.3(11) . . . . ? C38 C39 C40 C41 177.1(7) . . . . ? C39 C40 C41 C46 -1.2(11) . . . . ? C39 C40 C41 C42 -179.9(7) . . . . ? C40 C41 C42 C43 -178.6(8) . . . . ? C46 C41 C42 C43 2.7(12) . . . . ? C41 C42 C43 C44 -1.8(13) . . . . ? C42 C43 C44 C45 -0.1(12) . . . . ? C43 C44 C45 C46 1.0(11) . . . . ? C34 C33 C46 C45 -178.7(6) . . . . ? C32 C33 C46 C45 7.0(9) . . . . ? C34 C33 C46 C41 -0.5(9) . . . . ? C32 C33 C46 C41 -174.8(6) . . . . ? C44 C45 C46 C33 178.2(7) . . . . ? C44 C45 C46 C41 0.0(10) . . . . ? C40 C41 C46 C33 1.2(10) . . . . ? C42 C41 C46 C33 180.0(6) . . . . ? C40 C41 C46 C45 179.5(7) . . . . ? C42 C41 C46 C45 -1.7(10) . . . . ? N7 C55 C56 C56 -98(17) . . . 2_655 ? C54 C53 O2 C52 165(2) . . . . ? C51 C52 O2 C53 -178(2) . . . . ? _diffrn_measured_fraction_theta_max 0.993 _diffrn_reflns_theta_full 25.02 _diffrn_measured_fraction_theta_full 0.993 _refine_diff_density_max 0.943 _refine_diff_density_min -0.713 _refine_diff_density_rms 0.117 _database_code_depnum_ccdc_archive 'CCDC 898043' ####################################################################### # # 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_MeEnAg #TrackingRef 'web_deposit_cif_file_0_CaixiaLin_1364648696.shelx.cif' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C113 H100.50 Ag2 F12 N9.50 O4 P2' _chemical_formula_weight 2161.21 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Ag Ag -0.8971 1.1015 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting Triclinic _symmetry_space_group_name_H-M P-1 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 15.946(3) _cell_length_b 17.488(3) _cell_length_c 19.160(3) _cell_angle_alpha 68.336(4) _cell_angle_beta 85.729(9) _cell_angle_gamma 86.013(9) _cell_volume 4946.8(16) _cell_formula_units_Z 2 _cell_measurement_temperature 113(2) _cell_measurement_reflns_used 16155 _cell_measurement_theta_min 1.3 _cell_measurement_theta_max 27.9 _exptl_crystal_description Prism _exptl_crystal_colour Colorless _exptl_crystal_size_max 0.20 _exptl_crystal_size_mid 0.18 _exptl_crystal_size_min 0.12 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.451 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 2218 _exptl_absorpt_coefficient_mu 0.511 _exptl_absorpt_correction_type MULTI-SCAN _exptl_absorpt_correction_T_min 0.9047 _exptl_absorpt_correction_T_max 0.9412 _exptl_absorpt_process_details CrystalClear _exptl_special_details ; ? ; _diffrn_ambient_temperature 113(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 'Rigaku Saturn724 CCD' _diffrn_measurement_method '\w and \f scans' _diffrn_detector_area_resol_mean 14.22 _diffrn_standards_number 0 _diffrn_standards_interval_count 0 _diffrn_standards_interval_time 0 _diffrn_standards_decay_% 0 _diffrn_reflns_number 41166 _diffrn_reflns_av_R_equivalents 0.0366 _diffrn_reflns_av_sigmaI/netI 0.0553 _diffrn_reflns_limit_h_min -16 _diffrn_reflns_limit_h_max 18 _diffrn_reflns_limit_k_min -20 _diffrn_reflns_limit_k_max 20 _diffrn_reflns_limit_l_min -22 _diffrn_reflns_limit_l_max 22 _diffrn_reflns_theta_min 1.25 _diffrn_reflns_theta_max 25.02 _reflns_number_total 17387 _reflns_number_gt 14677 _reflns_threshold_expression >2sigma(I) _computing_data_collection CrystalClear _computing_cell_refinement CrystalClear _computing_data_reduction CrystalClear _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'Bruker SHELXTL' _computing_publication_material 'CrystalStructure 3.8' _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^)+(0.0625P)^2^+5.6783P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment mixed _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 17387 _refine_ls_number_parameters 1340 _refine_ls_number_restraints 57 _refine_ls_R_factor_all 0.0656 _refine_ls_R_factor_gt 0.0543 _refine_ls_wR_factor_ref 0.1423 _refine_ls_wR_factor_gt 0.1345 _refine_ls_goodness_of_fit_ref 1.056 _refine_ls_restrained_S_all 1.074 _refine_ls_shift/su_max 0.002 _refine_ls_shift/su_mean 0.000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Ag1 Ag 0.619221(19) 0.241517(18) 0.308049(17) 0.03238(10) Uani 1 1 d . . . Ag2 Ag 0.855351(18) 0.216663(19) -0.322956(18) 0.03324(10) Uani 1 1 d . . . O1 O 0.8605(2) 0.2621(2) 0.09206(19) 0.0598(10) Uani 1 1 d . . . O2 O 0.90291(19) 0.24440(18) -0.18765(16) 0.0415(7) Uani 1 1 d . . . O3 O 0.5746(2) 0.20810(18) -0.12866(19) 0.0475(8) Uani 1 1 d . . . O4 O 0.56661(17) 0.24160(16) 0.14803(15) 0.0347(6) Uani 1 1 d . . . N1 N 0.6883(2) 0.0672(2) 0.40341(19) 0.0345(8) Uani 1 1 d . . . N2 N 0.7726(2) 0.1217(2) 0.3095(2) 0.0353(8) Uani 1 1 d . . . N3 N 1.0099(2) 0.1021(2) -0.2466(2) 0.0381(8) Uani 1 1 d . . . N4 N 0.9197(2) 0.0325(2) -0.2720(2) 0.0387(9) Uani 1 1 d . . . N5 N 0.7754(2) 0.3783(2) -0.43731(19) 0.0312(7) Uani 1 1 d . . . N6 N 0.6873(2) 0.3243(2) -0.3458(2) 0.0339(8) Uani 1 1 d . . . N7 N 0.4857(2) 0.3808(2) 0.23601(19) 0.0353(8) Uani 1 1 d . . . N8 N 0.5680(2) 0.4222(2) 0.2965(2) 0.0426(9) Uani 1 1 d . . . C1 C 0.4704(3) 0.1203(3) 0.4113(2) 0.0412(10) Uani 1 1 d . . . C2 C 0.4743(3) 0.1750(4) 0.4507(3) 0.0543(13) Uani 1 1 d . . . H2 H 0.5231 0.1727 0.4771 0.065 Uiso 1 1 calc R . . C3 C 0.4100(3) 0.2306(4) 0.4515(3) 0.0691(17) Uani 1 1 d . . . H3 H 0.4145 0.2654 0.4790 0.083 Uiso 1 1 calc R . . C4 C 0.3373(3) 0.2367(4) 0.4121(3) 0.0642(15) Uani 1 1 d . . . H4 H 0.2928 0.2754 0.4130 0.077 Uiso 1 1 calc R . . C5 C 0.3312(3) 0.1870(3) 0.3728(3) 0.0538(13) Uani 1 1 d . . . H5 H 0.2818 0.1917 0.3463 0.065 Uiso 1 1 calc R . . C6 C 0.3963(3) 0.1282(3) 0.3698(2) 0.0415(10) Uani 1 1 d . . . C7 C 0.3900(3) 0.0778(3) 0.3289(3) 0.0456(11) Uani 1 1 d . . . H7 H 0.3415 0.0839 0.3012 0.055 Uiso 1 1 calc R . . C8 C 0.4525(3) 0.0189(3) 0.3274(3) 0.0453(11) Uani 1 1 d . . . C9 C 0.4461(3) -0.0298(3) 0.2827(3) 0.0590(14) Uani 1 1 d . . . H9 H 0.3991 -0.0214 0.2526 0.071 Uiso 1 1 calc R . . C10 C 0.5074(4) -0.0885(3) 0.2829(4) 0.0726(18) Uani 1 1 d . . . H10 H 0.5029 -0.1205 0.2527 0.087 Uiso 1 1 calc R . . C11 C 0.5766(4) -0.1020(3) 0.3273(4) 0.0676(17) Uani 1 1 d . . . H11 H 0.6179 -0.1441 0.3279 0.081 Uiso 1 1 calc R . . C12 C 0.5857(3) -0.0560(3) 0.3695(3) 0.0564(14) Uani 1 1 d . . . H12 H 0.6336 -0.0662 0.3988 0.068 Uiso 1 1 calc R . . C13 C 0.5244(3) 0.0081(3) 0.3708(3) 0.0441(11) Uani 1 1 d . . . C14 C 0.5338(3) 0.0595(3) 0.4108(2) 0.0414(11) Uani 1 1 d . . . C15 C 0.6125(3) 0.0497(3) 0.4539(2) 0.0466(12) Uani 1 1 d . . . H15A H 0.6074 0.0877 0.4817 0.056 Uiso 1 1 calc R . . H15B H 0.6177 -0.0073 0.4910 0.056 Uiso 1 1 calc R . . C16 C 0.7601(3) 0.0167(3) 0.4144(3) 0.0471(12) Uani 1 1 d . . . H16 H 0.7697 -0.0332 0.4559 0.056 Uiso 1 1 calc R . . C17 C 0.8135(3) 0.0509(3) 0.3562(3) 0.0469(12) Uani 1 1 d . . . H17 H 0.8689 0.0307 0.3482 0.056 Uiso 1 1 calc R . . C18 C 0.6955(2) 0.1331(2) 0.3389(2) 0.0286(8) Uani 1 1 d . . . C19 C 0.8049(3) 0.1751(3) 0.2362(3) 0.0434(11) Uani 1 1 d . . . H19A H 0.8665 0.1783 0.2376 0.052 Uiso 1 1 calc R . . H19B H 0.7792 0.2313 0.2251 0.052 Uiso 1 1 calc R . . C20 C 0.7874(3) 0.1460(3) 0.1731(3) 0.0411(11) Uani 1 1 d . . . C21 C 0.7459(3) 0.0752(3) 0.1846(3) 0.0500(13) Uani 1 1 d . . . H21 H 0.7256 0.0427 0.2339 0.060 Uiso 1 1 calc R . . C22 C 0.7335(3) 0.0507(4) 0.1241(3) 0.0573(15) Uani 1 1 d . . . C23 C 0.7646(3) 0.0987(4) 0.0537(3) 0.0603(16) Uani 1 1 d . . . H23 H 0.7566 0.0823 0.0127 0.072 Uiso 1 1 calc R . . C24 C 0.8074(3) 0.1705(3) 0.0398(3) 0.0543(14) Uani 1 1 d . . . C25 C 0.8170(3) 0.1932(3) 0.1013(3) 0.0476(12) Uani 1 1 d . . . C26 C 0.6857(4) -0.0244(4) 0.1363(4) 0.084(2) Uani 1 1 d . . . H26A H 0.6253 -0.0118 0.1418 0.126 Uiso 1 1 calc R . . H26B H 0.7038 -0.0691 0.1820 0.126 Uiso 1 1 calc R . . H26C H 0.6968 -0.0415 0.0931 0.126 Uiso 1 1 calc R . . C27 C 0.8075(6) 0.3365(4) 0.0743(4) 0.109(3) Uani 1 1 d . . . H27A H 0.7828 0.3485 0.0258 0.163 Uiso 1 1 calc R . . H27B H 0.8414 0.3824 0.0712 0.163 Uiso 1 1 calc R . . H27C H 0.7626 0.3291 0.1136 0.163 Uiso 1 1 calc R . . C28 C 0.8453(4) 0.2188(4) -0.0374(3) 0.0646(17) Uani 1 1 d . . . H28A H 0.8549 0.2752 -0.0403 0.077 Uiso 1 1 calc R . . H28B H 0.8046 0.2232 -0.0754 0.077 Uiso 1 1 calc R . . C29 C 0.9276(3) 0.1802(3) -0.0562(3) 0.0438(11) Uani 1 1 d . . . C30 C 0.9813(3) 0.1302(3) -0.0003(3) 0.0459(12) Uani 1 1 d . . . H30 H 0.9654 0.1203 0.0509 0.055 Uiso 1 1 calc R . . C31 C 1.0563(3) 0.0950(3) -0.0175(3) 0.0423(11) Uani 1 1 d . . . C32 C 1.0779(3) 0.1090(3) -0.0923(3) 0.0401(10) Uani 1 1 d . . . H32 H 1.1288 0.0844 -0.1050 0.048 Uiso 1 1 calc R . . C33 C 1.0268(3) 0.1583(3) -0.1498(2) 0.0381(10) Uani 1 1 d . . . C34 C 0.9528(3) 0.1947(2) -0.1301(2) 0.0367(10) Uani 1 1 d . . . C35 C 1.1118(3) 0.0425(3) 0.0443(3) 0.0516(13) Uani 1 1 d . . . H35A H 1.1004 -0.0157 0.0574 0.077 Uiso 1 1 calc R . . H35B H 1.1000 0.0576 0.0886 0.077 Uiso 1 1 calc R . . H35C H 1.1710 0.0513 0.0270 0.077 Uiso 1 1 calc R . . C36 C 0.9226(3) 0.3296(3) -0.2116(3) 0.0538(13) Uani 1 1 d . . . H36A H 0.9085 0.3494 -0.1703 0.081 Uiso 1 1 calc R . . H36B H 0.8900 0.3622 -0.2549 0.081 Uiso 1 1 calc R . . H36C H 0.9829 0.3352 -0.2257 0.081 Uiso 1 1 calc R . . C37 C 1.0480(3) 0.1671(3) -0.2304(3) 0.0426(11) Uani 1 1 d . . . H37A H 1.0268 0.2217 -0.2645 0.051 Uiso 1 1 calc R . . H37B H 1.1099 0.1635 -0.2392 0.051 Uiso 1 1 calc R . . C38 C 1.0411(3) 0.0215(3) -0.2228(3) 0.0459(12) Uani 1 1 d . . . H38 H 1.0925 0.0009 -0.1990 0.055 Uiso 1 1 calc R . . C39 C 0.9858(3) -0.0221(3) -0.2394(3) 0.0461(12) Uani 1 1 d . . . H39 H 0.9905 -0.0793 -0.2307 0.055 Uiso 1 1 calc R . . C40 C 0.9343(3) 0.1096(3) -0.2770(2) 0.0374(10) Uani 1 1 d . . . C41 C 0.8455(3) 0.0099(3) -0.2989(3) 0.0418(11) Uani 1 1 d . . . H41A H 0.8620 -0.0030 -0.3442 0.050 Uiso 1 1 calc R . . H41B H 0.8043 0.0574 -0.3133 0.050 Uiso 1 1 calc R . . C42 C 0.8045(3) -0.0631(3) -0.2404(3) 0.0411(11) Uani 1 1 d . . . C43 C 0.7499(3) -0.0518(3) -0.1822(3) 0.0431(11) Uani 1 1 d . . . C44 C 0.7347(3) 0.0270(3) -0.1753(3) 0.0470(12) Uani 1 1 d . . . H44 H 0.7634 0.0732 -0.2091 0.056 Uiso 1 1 calc R . . C45 C 0.6795(3) 0.0362(3) -0.1208(3) 0.0544(14) Uani 1 1 d . . . H45 H 0.6690 0.0891 -0.1179 0.065 Uiso 1 1 calc R . . C46 C 0.6381(3) -0.0318(4) -0.0689(3) 0.0608(15) Uani 1 1 d . . . H46 H 0.5997 -0.0243 -0.0314 0.073 Uiso 1 1 calc R . . C47 C 0.6524(3) -0.1079(4) -0.0720(3) 0.0554(13) Uani 1 1 d . . . H47 H 0.6245 -0.1533 -0.0361 0.066 Uiso 1 1 calc R . . C48 C 0.7089(3) -0.1205(3) -0.1284(3) 0.0455(12) Uani 1 1 d . . . C49 C 0.7232(3) -0.1977(3) -0.1322(3) 0.0472(12) Uani 1 1 d . . . H49 H 0.6956 -0.2430 -0.0959 0.057 Uiso 1 1 calc R . . C50 C 0.7776(3) -0.2110(3) -0.1882(3) 0.0455(12) Uani 1 1 d . . . C51 C 0.7932(3) -0.2917(3) -0.1909(3) 0.0525(13) Uani 1 1 d . . . H51 H 0.7675 -0.3373 -0.1532 0.063 Uiso 1 1 calc R . . C52 C 0.8439(3) -0.3041(3) -0.2459(3) 0.0573(14) Uani 1 1 d . . . H52 H 0.8536 -0.3579 -0.2469 0.069 Uiso 1 1 calc R . . C53 C 0.8823(3) -0.2358(3) -0.3023(3) 0.0542(14) Uani 1 1 d . . . H53 H 0.9167 -0.2443 -0.3417 0.065 Uiso 1 1 calc R . . C54 C 0.8711(3) -0.1588(3) -0.3009(3) 0.0476(12) Uani 1 1 d . . . H54 H 0.8988 -0.1146 -0.3388 0.057 Uiso 1 1 calc R . . C55 C 0.8182(3) -0.1425(3) -0.2436(3) 0.0411(11) Uani 1 1 d . . . C56 C 0.9405(2) 0.4522(3) -0.4164(2) 0.0330(9) Uani 1 1 d . . . C57 C 0.8772(3) 0.5146(3) -0.4170(2) 0.0383(10) Uani 1 1 d . . . H57 H 0.8263 0.5172 -0.4407 0.046 Uiso 1 1 calc R . . C58 C 0.8881(3) 0.5702(3) -0.3845(3) 0.0442(11) Uani 1 1 d . . . H58 H 0.8451 0.6113 -0.3863 0.053 Uiso 1 1 calc R . . C59 C 0.9628(3) 0.5674(3) -0.3481(3) 0.0477(12) Uani 1 1 d . . . H59 H 0.9692 0.6056 -0.3243 0.057 Uiso 1 1 calc R . . C60 C 1.0250(3) 0.5109(3) -0.3470(3) 0.0428(11) Uani 1 1 d . . . H60 H 1.0751 0.5103 -0.3228 0.051 Uiso 1 1 calc R . . C61 C 1.0173(3) 0.4521(3) -0.3812(2) 0.0359(9) Uani 1 1 d . . . C62 C 1.0815(3) 0.3948(3) -0.3810(2) 0.0385(10) Uani 1 1 d . . . H62 H 1.1324 0.3955 -0.3585 0.046 Uiso 1 1 calc R . . C63 C 1.0740(3) 0.3358(3) -0.4130(2) 0.0375(10) Uani 1 1 d . . . C64 C 1.1419(3) 0.2783(3) -0.4140(3) 0.0475(12) Uani 1 1 d . . . H64 H 1.1932 0.2808 -0.3929 0.057 Uiso 1 1 calc R . . C65 C 1.1347(3) 0.2209(3) -0.4439(3) 0.0564(14) Uani 1 1 d . . . H65 H 1.1807 0.1831 -0.4436 0.068 Uiso 1 1 calc R . . C66 C 1.0595(3) 0.2166(3) -0.4759(3) 0.0550(13) Uani 1 1 d . . . H66 H 1.0548 0.1756 -0.4968 0.066 Uiso 1 1 calc R . . C67 C 0.9928(3) 0.2709(3) -0.4771(3) 0.0445(11) Uani 1 1 d . . . H67 H 0.9424 0.2664 -0.4986 0.053 Uiso 1 1 calc R . . C68 C 0.9971(3) 0.3338(3) -0.4470(2) 0.0351(9) Uani 1 1 d . . . C69 C 0.9314(2) 0.3929(2) -0.4483(2) 0.0322(9) Uani 1 1 d . . . C70 C 0.8519(2) 0.3959(3) -0.4881(2) 0.0342(9) Uani 1 1 d . . . H70A H 0.8444 0.4512 -0.5276 0.041 Uiso 1 1 calc R . . H70B H 0.8587 0.3553 -0.5132 0.041 Uiso 1 1 calc R . . C71 C 0.7015(3) 0.4271(3) -0.4533(3) 0.0369(10) Uani 1 1 d . . . H71 H 0.6920 0.4751 -0.4966 0.044 Uiso 1 1 calc R . . C72 C 0.6468(3) 0.3929(3) -0.3959(3) 0.0399(10) Uani 1 1 d . . . H72 H 0.5904 0.4122 -0.3904 0.048 Uiso 1 1 calc R . . C73 C 0.7675(2) 0.3145(2) -0.3711(2) 0.0308(9) Uani 1 1 d . . . C74 C 0.6512(3) 0.2751(3) -0.2720(3) 0.0412(11) Uani 1 1 d . . . H74A H 0.6798 0.2197 -0.2548 0.049 Uiso 1 1 calc R . . H74B H 0.5909 0.2682 -0.2761 0.049 Uiso 1 1 calc R . . C75 C 0.6595(3) 0.3139(2) -0.2138(2) 0.0381(10) Uani 1 1 d . . . C76 C 0.7076(3) 0.3818(3) -0.2284(3) 0.0414(11) Uani 1 1 d . . . H76 H 0.7344 0.4066 -0.2769 0.050 Uiso 1 1 calc R . . C77 C 0.7173(3) 0.4145(3) -0.1734(3) 0.0438(11) Uani 1 1 d . . . C78 C 0.6780(3) 0.3765(3) -0.1028(3) 0.0456(11) Uani 1 1 d . . . H78 H 0.6842 0.3982 -0.0649 0.055 Uiso 1 1 calc R . . C79 C 0.6295(3) 0.3077(3) -0.0856(3) 0.0425(11) Uani 1 1 d . . . C80 C 0.6198(3) 0.2783(3) -0.1426(3) 0.0403(10) Uani 1 1 d . . . C81 C 0.7684(3) 0.4891(3) -0.1906(3) 0.0551(13) Uani 1 1 d . . . H81A H 0.7371 0.5381 -0.2228 0.083 Uiso 1 1 calc R . . H81B H 0.8219 0.4820 -0.2165 0.083 Uiso 1 1 calc R . . H81C H 0.7793 0.4958 -0.1435 0.083 Uiso 1 1 calc R . . C82 C 0.4847(3) 0.2250(3) -0.1324(3) 0.0584(14) Uani 1 1 d . . . H82A H 0.4646 0.2477 -0.0941 0.088 Uiso 1 1 calc R . . H82B H 0.4566 0.1738 -0.1232 0.088 Uiso 1 1 calc R . . H82C H 0.4720 0.2649 -0.1823 0.088 Uiso 1 1 calc R . . C83 C 0.5932(3) 0.2661(3) -0.0064(3) 0.0490(12) Uani 1 1 d . . . H83A H 0.6399 0.2499 0.0282 0.059 Uiso 1 1 calc R . . H83B H 0.5672 0.2151 -0.0032 0.059 Uiso 1 1 calc R . . C84 C 0.5278(3) 0.3174(2) 0.0211(2) 0.0349(9) Uani 1 1 d . . . C85 C 0.4781(3) 0.3807(2) -0.0282(2) 0.0365(10) Uani 1 1 d . . . H85 H 0.4858 0.3925 -0.0807 0.044 Uiso 1 1 calc R . . C86 C 0.4180(3) 0.4266(2) -0.0023(2) 0.0336(9) Uani 1 1 d . . . C87 C 0.4076(2) 0.4088(2) 0.0740(2) 0.0319(9) Uani 1 1 d . . . H87 H 0.3664 0.4397 0.0923 0.038 Uiso 1 1 calc R . . C88 C 0.4562(2) 0.3466(2) 0.1250(2) 0.0295(8) Uani 1 1 d . . . C89 C 0.5161(2) 0.3018(2) 0.0975(2) 0.0305(9) Uani 1 1 d . . . C90 C 0.3651(3) 0.4943(3) -0.0571(3) 0.0448(11) Uani 1 1 d . . . H90A H 0.3056 0.4879 -0.0402 0.067 Uiso 1 1 calc R . . H90B H 0.3732 0.4909 -0.1071 0.067 Uiso 1 1 calc R . . H90C H 0.3823 0.5480 -0.0596 0.067 Uiso 1 1 calc R . . C91 C 0.5369(3) 0.1602(2) 0.1694(3) 0.0434(11) Uani 1 1 d . . . H91A H 0.4765 0.1609 0.1831 0.065 Uiso 1 1 calc R . . H91B H 0.5670 0.1228 0.2126 0.065 Uiso 1 1 calc R . . H91C H 0.5468 0.1413 0.1272 0.065 Uiso 1 1 calc R . . C92 C 0.4421(3) 0.3272(3) 0.2084(2) 0.0357(9) Uani 1 1 d . . . H92A H 0.3810 0.3321 0.2203 0.043 Uiso 1 1 calc R . . H92B H 0.4613 0.2694 0.2355 0.043 Uiso 1 1 calc R . . C93 C 0.4614(3) 0.4618(3) 0.2247(3) 0.0478(12) Uani 1 1 d . . . H93 H 0.4167 0.4932 0.1954 0.057 Uiso 1 1 calc R . . C94 C 0.5125(3) 0.4873(3) 0.2627(3) 0.0494(12) Uani 1 1 d . . . H94 H 0.5110 0.5404 0.2659 0.059 Uiso 1 1 calc R . . C95 C 0.5518(3) 0.3545(3) 0.2813(2) 0.0376(10) Uani 1 1 d . . . C96 C 0.6274(3) 0.4274(3) 0.3506(3) 0.0587(15) Uani 1 1 d . . . H96A H 0.5955 0.4232 0.3981 0.070 Uiso 1 1 calc R . . H96B H 0.6524 0.4821 0.3299 0.070 Uiso 1 1 calc R . . C97 C 0.6973(3) 0.3620(3) 0.3680(3) 0.0577(15) Uani 1 1 d . . . C98 C 0.6964(4) 0.2942(3) 0.4359(4) 0.0616(17) Uani 1 1 d . . . C99 C 0.6303(4) 0.2815(3) 0.4918(4) 0.0717(19) Uani 1 1 d . . . H99 H 0.5846 0.3211 0.4841 0.086 Uiso 1 1 calc R . . C100 C 0.6307(5) 0.2135(4) 0.5566(4) 0.082(2) Uani 1 1 d . . . H100 H 0.5861 0.2060 0.5939 0.099 Uiso 1 1 calc R . . C101 C 0.6989(6) 0.1541(4) 0.5675(5) 0.100(3) Uani 1 1 d . . . H101 H 0.6985 0.1063 0.6122 0.120 Uiso 1 1 calc R . . C102 C 0.7636(5) 0.1634(4) 0.5170(5) 0.093(3) Uani 1 1 d . . . H102 H 0.8082 0.1226 0.5263 0.112 Uiso 1 1 calc R . . C103 C 0.7658(5) 0.2338(3) 0.4497(4) 0.074(2) Uani 1 1 d . . . C104 C 0.8318(4) 0.2439(4) 0.3958(5) 0.089(3) Uani 1 1 d . . . H104 H 0.8762 0.2029 0.4049 0.107 Uiso 1 1 calc R . . C105 C 0.8350(4) 0.3115(4) 0.3294(5) 0.080(2) Uani 1 1 d . . . C106 C 0.9052(4) 0.3228(6) 0.2739(6) 0.107(4) Uani 1 1 d . . . H106 H 0.9511 0.2834 0.2828 0.129 Uiso 1 1 calc R . . C107 C 0.9043(6) 0.3900(7) 0.2094(6) 0.115(3) Uani 1 1 d . . . H107 H 0.9505 0.3973 0.1736 0.138 Uiso 1 1 calc R . . C108 C 0.8389(5) 0.4476(5) 0.1943(5) 0.095(2) Uani 1 1 d . . . H108 H 0.8405 0.4939 0.1485 0.114 Uiso 1 1 calc R . . C109 C 0.7719(4) 0.4395(4) 0.2439(4) 0.0789(19) Uani 1 1 d . . . H109 H 0.7268 0.4799 0.2316 0.095 Uiso 1 1 calc R . . C110 C 0.7670(4) 0.3720(4) 0.3141(4) 0.0659(17) Uani 1 1 d . . . N9 N 0.2861(6) 0.3045(7) 0.9188(6) 0.171(4) Uani 1 1 d . . . C111 C 0.2390(7) 0.3086(8) 0.8823(9) 0.189(7) Uani 1 1 d . . . C112 C 0.1876(6) 0.3238(6) 0.8221(7) 0.160(4) Uani 1 1 d . . . H11A H 0.1344 0.2965 0.8408 0.240 Uiso 1 1 calc R . . H11B H 0.2161 0.3023 0.7857 0.240 Uiso 1 1 calc R . . H11C H 0.1761 0.3833 0.7978 0.240 Uiso 1 1 calc R . . P1 P 0.37834(9) 0.35175(9) 0.63514(13) 0.0776(6) Uani 1 1 d . . . F1 F 0.3979(4) 0.3679(2) 0.7088(3) 0.166(3) Uani 1 1 d . . . F2 F 0.4590(2) 0.2922(2) 0.6432(5) 0.204(4) Uani 1 1 d . . . F3 F 0.3553(3) 0.3354(3) 0.5646(3) 0.1308(19) Uani 1 1 d . . . F4 F 0.29837(17) 0.41318(17) 0.62572(18) 0.0590(8) Uani 1 1 d . . . F5 F 0.4324(2) 0.4280(2) 0.5870(3) 0.1177(18) Uani 1 1 d . . . F6 F 0.3237(2) 0.2769(2) 0.6853(3) 0.0996(13) Uani 1 1 d . . . P2 P 0.0000 0.0000 0.5000 0.0447(4) Uani 1 2 d S . . F7 F 0.09669(17) 0.0194(2) 0.47896(18) 0.0685(9) Uani 1 1 d . . . F8 F 0.0042(2) 0.0251(2) 0.57153(18) 0.0676(9) Uani 1 1 d . . . F9 F -0.02441(19) 0.09266(18) 0.44829(19) 0.0681(9) Uani 1 1 d . . . P3 P 0.9566(3) 0.4749(4) 0.9359(3) 0.1176(17) Uani 0.50 1 d P . . F10 F 0.8612(8) 0.5184(8) 0.9542(8) 0.175(5) Uani 0.50 1 d PU . . F11 F 0.9140(8) 0.3967(6) 0.9394(6) 0.149(4) Uani 0.50 1 d PU . . F12 F 0.9625(9) 0.4428(10) 1.0224(8) 0.194(5) Uani 0.50 1 d PU . . F13 F 0.9971(11) 0.5566(11) 0.9300(10) 0.225(7) Uani 0.50 1 d PU . . F14 F 0.9420(7) 0.5178(7) 0.8497(7) 0.159(4) Uani 0.50 1 d PU . . F15 F 1.0307(9) 0.4112(10) 0.9181(9) 0.217(6) Uani 0.50 1 d PU . . N10 N 0.0118(6) 0.2129(6) 0.1606(6) 0.071(3) Uani 0.50 1 d PDU . . C113 C 0.0814(7) 0.2989(8) 0.0291(6) 0.079(4) Uani 0.50 1 d PDU . . H11D H 0.0359 0.3244 -0.0049 0.119 Uiso 0.50 1 calc PR . . H11E H 0.1204 0.2671 0.0070 0.119 Uiso 0.50 1 calc PR . . H11F H 0.1117 0.3419 0.0366 0.119 Uiso 0.50 1 calc PR . . C114 C 0.0446(12) 0.2419(12) 0.1043(8) 0.143(8) Uani 0.50 1 d PDU . . 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 0.03818(19) 0.02719(16) 0.03331(18) -0.01286(13) -0.00960(13) 0.00676(13) Ag2 0.03072(18) 0.03568(18) 0.03707(19) -0.01754(14) -0.00603(13) 0.00235(13) O1 0.093(3) 0.047(2) 0.040(2) -0.0185(16) -0.0107(18) 0.0164(19) O2 0.0496(18) 0.0358(16) 0.0382(17) -0.0118(14) -0.0169(14) 0.0098(14) O3 0.0509(19) 0.0297(16) 0.056(2) -0.0138(15) 0.0173(15) 0.0023(14) O4 0.0335(15) 0.0296(14) 0.0348(16) -0.0042(12) -0.0102(12) 0.0053(12) N1 0.0342(19) 0.0310(18) 0.036(2) -0.0081(15) -0.0142(15) 0.0035(15) N2 0.0325(19) 0.042(2) 0.039(2) -0.0232(17) -0.0075(15) 0.0035(15) N3 0.0322(19) 0.048(2) 0.039(2) -0.0229(18) -0.0066(15) 0.0061(16) N4 0.036(2) 0.044(2) 0.045(2) -0.0274(18) -0.0123(16) 0.0120(16) N5 0.0284(18) 0.0332(18) 0.0340(19) -0.0141(15) -0.0012(14) -0.0041(14) N6 0.0311(18) 0.0306(18) 0.041(2) -0.0151(16) 0.0025(15) 0.0004(14) N7 0.043(2) 0.0314(18) 0.0316(19) -0.0118(15) -0.0088(15) 0.0092(15) N8 0.053(2) 0.035(2) 0.045(2) -0.0208(17) -0.0216(18) 0.0183(17) C1 0.035(2) 0.054(3) 0.031(2) -0.010(2) -0.0005(18) -0.012(2) C2 0.039(3) 0.090(4) 0.038(3) -0.029(3) 0.004(2) -0.013(3) C3 0.055(3) 0.112(5) 0.059(4) -0.055(4) 0.011(3) -0.012(3) C4 0.047(3) 0.092(4) 0.063(4) -0.042(3) 0.009(3) -0.001(3) C5 0.043(3) 0.071(3) 0.041(3) -0.014(3) -0.001(2) -0.003(2) C6 0.038(2) 0.049(3) 0.030(2) -0.004(2) -0.0016(18) -0.007(2) C7 0.043(3) 0.048(3) 0.040(3) -0.005(2) -0.017(2) -0.006(2) C8 0.049(3) 0.036(2) 0.043(3) -0.002(2) -0.012(2) -0.011(2) C9 0.065(3) 0.043(3) 0.069(4) -0.016(3) -0.028(3) -0.007(3) C10 0.084(4) 0.041(3) 0.101(5) -0.030(3) -0.026(4) -0.008(3) C11 0.064(4) 0.033(3) 0.106(5) -0.022(3) -0.025(3) -0.003(2) C12 0.054(3) 0.029(2) 0.074(4) -0.001(2) -0.025(3) -0.006(2) C13 0.044(3) 0.032(2) 0.046(3) 0.001(2) -0.014(2) -0.010(2) C14 0.039(2) 0.047(3) 0.030(2) 0.000(2) -0.0071(18) -0.015(2) C15 0.043(3) 0.052(3) 0.033(2) 0.001(2) -0.011(2) -0.013(2) C16 0.047(3) 0.034(2) 0.060(3) -0.015(2) -0.027(2) 0.011(2) C17 0.037(3) 0.047(3) 0.065(3) -0.030(3) -0.022(2) 0.016(2) C18 0.030(2) 0.028(2) 0.033(2) -0.0174(17) -0.0064(16) 0.0020(16) C19 0.032(2) 0.065(3) 0.043(3) -0.031(2) 0.0009(19) -0.006(2) C20 0.029(2) 0.063(3) 0.043(3) -0.034(2) -0.0093(19) 0.012(2) C21 0.030(2) 0.077(4) 0.060(3) -0.046(3) -0.002(2) 0.000(2) C22 0.039(3) 0.088(4) 0.071(4) -0.060(4) -0.008(3) 0.009(3) C23 0.046(3) 0.089(4) 0.071(4) -0.061(4) -0.028(3) 0.031(3) C24 0.059(3) 0.070(3) 0.043(3) -0.034(3) -0.027(2) 0.041(3) C25 0.049(3) 0.055(3) 0.048(3) -0.031(2) -0.017(2) 0.026(2) C26 0.063(4) 0.124(6) 0.109(6) -0.092(5) -0.004(4) -0.009(4) C27 0.207(9) 0.065(4) 0.063(4) -0.036(4) -0.059(5) 0.067(5) C28 0.084(4) 0.073(4) 0.040(3) -0.030(3) -0.023(3) 0.044(3) C29 0.058(3) 0.040(2) 0.041(3) -0.024(2) -0.020(2) 0.018(2) C30 0.059(3) 0.043(3) 0.040(3) -0.021(2) -0.020(2) 0.015(2) C31 0.048(3) 0.039(2) 0.045(3) -0.019(2) -0.022(2) 0.005(2) C32 0.035(2) 0.042(2) 0.048(3) -0.021(2) -0.014(2) 0.0042(19) C33 0.041(2) 0.037(2) 0.037(2) -0.0134(19) -0.0134(19) -0.0014(19) C34 0.048(3) 0.030(2) 0.033(2) -0.0131(18) -0.0175(19) 0.0089(19) C35 0.053(3) 0.056(3) 0.050(3) -0.023(2) -0.026(2) 0.016(2) C36 0.069(3) 0.036(2) 0.048(3) -0.005(2) -0.016(2) 0.008(2) C37 0.033(2) 0.052(3) 0.043(3) -0.017(2) -0.0081(19) 0.001(2) C38 0.034(2) 0.057(3) 0.055(3) -0.030(2) -0.013(2) 0.016(2) C39 0.041(3) 0.052(3) 0.055(3) -0.032(2) -0.011(2) 0.018(2) C40 0.031(2) 0.049(3) 0.038(2) -0.023(2) -0.0066(18) 0.0087(19) C41 0.039(2) 0.047(3) 0.052(3) -0.031(2) -0.018(2) 0.013(2) C42 0.036(2) 0.046(3) 0.050(3) -0.028(2) -0.018(2) 0.010(2) C43 0.041(3) 0.049(3) 0.050(3) -0.030(2) -0.023(2) 0.018(2) C44 0.048(3) 0.051(3) 0.051(3) -0.031(2) -0.026(2) 0.022(2) C45 0.065(3) 0.059(3) 0.051(3) -0.035(3) -0.028(3) 0.032(3) C46 0.060(3) 0.081(4) 0.053(3) -0.042(3) -0.019(3) 0.030(3) C47 0.052(3) 0.074(4) 0.048(3) -0.032(3) -0.012(2) 0.012(3) C48 0.040(3) 0.058(3) 0.048(3) -0.031(2) -0.015(2) 0.010(2) C49 0.044(3) 0.055(3) 0.049(3) -0.025(2) -0.009(2) 0.002(2) C50 0.036(2) 0.050(3) 0.063(3) -0.035(3) -0.013(2) 0.008(2) C51 0.048(3) 0.043(3) 0.074(4) -0.030(3) -0.010(3) -0.001(2) C52 0.046(3) 0.051(3) 0.093(4) -0.047(3) -0.007(3) 0.004(2) C53 0.040(3) 0.060(3) 0.083(4) -0.050(3) 0.000(3) 0.004(2) C54 0.039(3) 0.052(3) 0.064(3) -0.036(3) -0.004(2) 0.001(2) C55 0.033(2) 0.043(3) 0.058(3) -0.031(2) -0.014(2) 0.0093(19) C56 0.033(2) 0.038(2) 0.033(2) -0.0172(19) 0.0048(17) -0.0097(18) C57 0.036(2) 0.040(2) 0.042(3) -0.018(2) -0.0015(19) -0.0056(19) C58 0.046(3) 0.044(3) 0.053(3) -0.029(2) 0.007(2) -0.006(2) C59 0.058(3) 0.049(3) 0.051(3) -0.034(2) 0.002(2) -0.011(2) C60 0.043(3) 0.051(3) 0.042(3) -0.025(2) 0.002(2) -0.014(2) C61 0.034(2) 0.043(2) 0.036(2) -0.019(2) 0.0026(18) -0.0100(19) C62 0.034(2) 0.047(3) 0.040(3) -0.020(2) -0.0006(18) -0.0101(19) C63 0.034(2) 0.042(2) 0.039(2) -0.017(2) 0.0042(18) -0.0085(19) C64 0.039(3) 0.047(3) 0.056(3) -0.019(2) -0.001(2) 0.001(2) C65 0.046(3) 0.047(3) 0.078(4) -0.030(3) 0.008(3) 0.005(2) C66 0.055(3) 0.049(3) 0.070(4) -0.035(3) 0.011(3) -0.008(2) C67 0.039(3) 0.048(3) 0.056(3) -0.030(2) 0.006(2) -0.011(2) C68 0.032(2) 0.039(2) 0.039(2) -0.020(2) 0.0061(18) -0.0090(18) C69 0.033(2) 0.036(2) 0.031(2) -0.0157(18) 0.0045(17) -0.0129(17) C70 0.033(2) 0.042(2) 0.032(2) -0.0175(19) 0.0033(17) -0.0107(18) C71 0.033(2) 0.033(2) 0.047(3) -0.015(2) -0.0086(19) -0.0008(18) C72 0.033(2) 0.033(2) 0.053(3) -0.017(2) -0.003(2) 0.0057(18) C73 0.029(2) 0.033(2) 0.035(2) -0.0176(18) 0.0005(17) -0.0046(17) C74 0.042(3) 0.033(2) 0.046(3) -0.014(2) 0.015(2) -0.0035(19) C75 0.041(2) 0.030(2) 0.041(3) -0.0131(19) 0.0088(19) 0.0070(18) C76 0.047(3) 0.032(2) 0.043(3) -0.014(2) 0.009(2) 0.0056(19) C77 0.050(3) 0.030(2) 0.048(3) -0.014(2) 0.003(2) 0.009(2) C78 0.054(3) 0.039(2) 0.042(3) -0.016(2) -0.001(2) 0.016(2) C79 0.050(3) 0.028(2) 0.041(3) -0.0066(19) 0.003(2) 0.017(2) C80 0.041(2) 0.028(2) 0.044(3) -0.0078(19) 0.009(2) 0.0096(18) C81 0.069(3) 0.039(3) 0.061(3) -0.024(2) 0.007(3) -0.001(2) C82 0.047(3) 0.050(3) 0.068(4) -0.014(3) 0.022(3) -0.003(2) C83 0.063(3) 0.040(3) 0.034(3) -0.006(2) 0.005(2) 0.018(2) C84 0.039(2) 0.029(2) 0.031(2) -0.0064(18) -0.0012(17) 0.0080(18) C85 0.048(3) 0.033(2) 0.026(2) -0.0091(18) -0.0027(18) 0.0069(19) C86 0.037(2) 0.027(2) 0.035(2) -0.0094(18) -0.0072(18) 0.0053(17) C87 0.031(2) 0.028(2) 0.036(2) -0.0117(18) -0.0017(17) 0.0034(16) C88 0.030(2) 0.029(2) 0.027(2) -0.0059(17) -0.0020(16) -0.0028(16) C89 0.031(2) 0.0254(19) 0.031(2) -0.0056(17) -0.0049(16) 0.0017(16) C90 0.053(3) 0.039(2) 0.039(3) -0.012(2) -0.011(2) 0.019(2) C91 0.051(3) 0.029(2) 0.042(3) -0.0017(19) -0.009(2) 0.002(2) C92 0.034(2) 0.037(2) 0.034(2) -0.0104(19) -0.0056(18) 0.0016(18) C93 0.057(3) 0.035(2) 0.052(3) -0.017(2) -0.018(2) 0.018(2) C94 0.060(3) 0.031(2) 0.060(3) -0.022(2) -0.020(2) 0.019(2) C95 0.049(3) 0.033(2) 0.034(2) -0.0165(19) -0.0113(19) 0.0132(19) C96 0.073(4) 0.044(3) 0.075(4) -0.038(3) -0.041(3) 0.024(3) C97 0.065(3) 0.046(3) 0.083(4) -0.045(3) -0.044(3) 0.021(3) C98 0.081(4) 0.047(3) 0.077(4) -0.042(3) -0.053(3) 0.024(3) C99 0.095(5) 0.053(3) 0.085(5) -0.040(3) -0.057(4) 0.018(3) C100 0.106(5) 0.072(4) 0.080(5) -0.033(4) -0.054(4) -0.001(4) C101 0.144(7) 0.053(4) 0.116(7) -0.030(4) -0.104(6) 0.014(5) C102 0.118(6) 0.061(4) 0.128(7) -0.057(5) -0.091(6) 0.039(4) C103 0.094(5) 0.048(3) 0.103(5) -0.049(4) -0.073(4) 0.030(3) C104 0.081(5) 0.082(5) 0.151(7) -0.092(5) -0.082(5) 0.046(4) C105 0.063(4) 0.083(5) 0.138(6) -0.086(5) -0.058(4) 0.027(3) C106 0.044(4) 0.156(8) 0.200(10) -0.152(8) -0.046(5) 0.020(5) C107 0.078(6) 0.163(9) 0.153(9) -0.111(8) -0.027(6) -0.009(6) C108 0.077(5) 0.119(6) 0.117(7) -0.072(6) -0.017(5) -0.014(5) C109 0.073(4) 0.082(5) 0.104(6) -0.054(4) -0.035(4) 0.002(4) C110 0.064(4) 0.067(4) 0.096(5) -0.061(4) -0.043(3) 0.017(3) N9 0.111(7) 0.231(11) 0.169(10) -0.071(9) -0.006(6) -0.008(7) C111 0.112(8) 0.177(11) 0.254(16) -0.033(10) -0.122(10) 0.003(7) C112 0.123(8) 0.137(9) 0.215(13) -0.051(9) -0.039(8) -0.023(7) P1 0.0457(8) 0.0448(8) 0.1618(19) -0.0571(10) -0.0337(10) 0.0090(6) F1 0.255(6) 0.051(2) 0.198(5) -0.023(3) -0.180(5) 0.006(3) F2 0.055(2) 0.059(2) 0.518(12) -0.122(5) -0.066(4) 0.019(2) F3 0.110(3) 0.164(4) 0.186(5) -0.148(4) 0.039(3) -0.035(3) F4 0.0468(16) 0.0506(17) 0.082(2) -0.0273(16) -0.0091(14) 0.0069(13) F5 0.0449(19) 0.070(2) 0.255(6) -0.084(3) 0.016(3) -0.0049(17) F6 0.102(3) 0.0442(19) 0.152(4) -0.031(2) -0.032(3) -0.0022(19) P2 0.0389(9) 0.0447(10) 0.0590(11) -0.0284(9) -0.0187(8) 0.0111(7) F7 0.0415(16) 0.087(2) 0.073(2) -0.0219(18) -0.0199(15) 0.0001(15) F8 0.076(2) 0.074(2) 0.072(2) -0.0469(18) -0.0184(17) 0.0041(17) F9 0.0651(19) 0.0517(18) 0.086(2) -0.0228(17) -0.0292(17) 0.0171(15) P3 0.131(4) 0.148(4) 0.078(3) -0.039(3) 0.009(3) -0.064(4) F10 0.154(8) 0.159(8) 0.190(9) -0.042(7) 0.014(7) -0.018(7) F11 0.199(8) 0.112(6) 0.139(7) -0.045(6) 0.003(6) -0.054(6) F12 0.175(8) 0.259(10) 0.120(8) -0.021(7) -0.029(7) -0.065(8) F13 0.232(10) 0.264(11) 0.211(10) -0.102(8) -0.021(8) -0.133(8) F14 0.159(7) 0.150(7) 0.142(8) -0.012(6) -0.031(6) -0.039(6) F15 0.160(8) 0.276(10) 0.203(9) -0.097(8) 0.050(7) 0.055(7) N10 0.058(5) 0.065(5) 0.094(7) -0.032(5) -0.018(5) 0.004(4) C113 0.060(6) 0.109(8) 0.074(7) -0.037(6) -0.006(5) -0.016(6) C114 0.135(11) 0.146(11) 0.160(11) -0.066(9) -0.038(9) 0.005(8) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Ag1 C95 2.088(4) . ? Ag1 C18 2.094(4) . ? Ag2 C73 2.106(4) . ? Ag2 C40 2.117(4) . ? O1 C25 1.380(6) . ? O1 C27 1.442(6) . ? O2 C34 1.389(5) . ? O2 C36 1.438(5) . ? O3 C80 1.397(5) . ? O3 C82 1.444(5) . ? O4 C89 1.393(4) . ? O4 C91 1.433(5) . ? N1 C18 1.347(5) . ? N1 C16 1.375(5) . ? N1 C15 1.467(6) . ? N2 C18 1.346(5) . ? N2 C17 1.385(5) . ? N2 C19 1.449(6) . ? N3 C40 1.355(5) . ? N3 C38 1.381(6) . ? N3 C37 1.464(6) . ? N4 C40 1.351(5) . ? N4 C39 1.389(5) . ? N4 C41 1.459(5) . ? N5 C73 1.349(5) . ? N5 C71 1.389(5) . ? N5 C70 1.478(5) . ? N6 C73 1.356(5) . ? N6 C72 1.383(5) . ? N6 C74 1.456(5) . ? N7 C95 1.360(5) . ? N7 C93 1.384(5) . ? N7 C92 1.467(5) . ? N8 C95 1.366(5) . ? N8 C94 1.378(5) . ? N8 C96 1.486(5) . ? C1 C14 1.417(6) . ? C1 C2 1.427(7) . ? C1 C6 1.443(6) . ? C2 C3 1.366(7) . ? C2 H2 0.9500 . ? C3 C4 1.407(8) . ? C3 H3 0.9500 . ? C4 C5 1.356(7) . ? C4 H4 0.9500 . ? C5 C6 1.424(7) . ? C5 H5 0.9500 . ? C6 C7 1.389(6) . ? C7 C8 1.389(6) . ? C7 H7 0.9500 . ? C8 C9 1.426(7) . ? C8 C13 1.429(6) . ? C9 C10 1.366(7) . ? C9 H9 0.9500 . ? C10 C11 1.398(8) . ? C10 H10 0.9500 . ? C11 C12 1.354(7) . ? C11 H11 0.9500 . ? C12 C13 1.441(7) . ? C12 H12 0.9500 . ? C13 C14 1.401(7) . ? C14 C15 1.518(6) . ? C15 H15A 0.9900 . ? C15 H15B 0.9900 . ? C16 C17 1.328(7) . ? C16 H16 0.9500 . ? C17 H17 0.9500 . ? C19 C20 1.525(6) . ? C19 H19A 0.9900 . ? C19 H19B 0.9900 . ? C20 C21 1.383(7) . ? C20 C25 1.384(7) . ? C21 C22 1.406(6) . ? C21 H21 0.9500 . ? C22 C23 1.375(8) . ? C22 C26 1.499(8) . ? C23 C24 1.400(8) . ? C23 H23 0.9500 . ? C24 C25 1.396(6) . ? C24 C28 1.509(7) . ? C26 H26A 0.9800 . ? C26 H26B 0.9800 . ? C26 H26C 0.9800 . ? C27 H27A 0.9800 . ? C27 H27B 0.9800 . ? C27 H27C 0.9800 . ? C28 C29 1.515(6) . ? C28 H28A 0.9900 . ? C28 H28B 0.9900 . ? C29 C34 1.376(6) . ? C29 C30 1.409(6) . ? C30 C31 1.381(6) . ? C30 H30 0.9500 . ? C31 C32 1.383(6) . ? C31 C35 1.506(5) . ? C32 C33 1.398(6) . ? C32 H32 0.9500 . ? C33 C34 1.396(6) . ? C33 C37 1.509(6) . ? C35 H35A 0.9800 . ? C35 H35B 0.9800 . ? C35 H35C 0.9800 . ? C36 H36A 0.9800 . ? C36 H36B 0.9800 . ? C36 H36C 0.9800 . ? C37 H37A 0.9900 . ? C37 H37B 0.9900 . ? C38 C39 1.332(6) . ? C38 H38 0.9500 . ? C39 H39 0.9500 . ? C41 C42 1.504(7) . ? C41 H41A 0.9900 . ? C41 H41B 0.9900 . ? C42 C55 1.414(6) . ? C42 C43 1.427(6) . ? C43 C48 1.424(7) . ? C43 C44 1.434(6) . ? C44 C45 1.364(7) . ? C44 H44 0.9500 . ? C45 C46 1.406(8) . ? C45 H45 0.9500 . ? C46 C47 1.357(7) . ? C46 H46 0.9500 . ? C47 C48 1.426(7) . ? C47 H47 0.9500 . ? C48 C49 1.380(6) . ? C49 C50 1.405(6) . ? C49 H49 0.9500 . ? C50 C55 1.431(7) . ? C50 C51 1.434(6) . ? C51 C52 1.352(7) . ? C51 H51 0.9500 . ? C52 C53 1.421(7) . ? C52 H52 0.9500 . ? C53 C54 1.355(6) . ? C53 H53 0.9500 . ? C54 C55 1.434(6) . ? C54 H54 0.9500 . ? C56 C69 1.404(5) . ? C56 C57 1.431(6) . ? C56 C61 1.442(6) . ? C57 C58 1.361(6) . ? C57 H57 0.9500 . ? C58 C59 1.415(6) . ? C58 H58 0.9500 . ? C59 C60 1.345(6) . ? C59 H59 0.9500 . ? C60 C61 1.425(6) . ? C60 H60 0.9500 . ? C61 C62 1.381(6) . ? C62 C63 1.396(6) . ? C62 H62 0.9500 . ? C63 C64 1.430(6) . ? C63 C68 1.439(6) . ? C64 C65 1.343(7) . ? C64 H64 0.9500 . ? C65 C66 1.406(7) . ? C65 H65 0.9500 . ? C66 C67 1.371(6) . ? C66 H66 0.9500 . ? C67 C68 1.426(6) . ? C67 H67 0.9500 . ? C68 C69 1.414(6) . ? C69 C70 1.516(5) . ? C70 H70A 0.9900 . ? C70 H70B 0.9900 . ? C71 C72 1.331(6) . ? C71 H71 0.9500 . ? C72 H72 0.9500 . ? C74 C75 1.520(6) . ? C74 H74A 0.9900 . ? C74 H74B 0.9900 . ? C75 C76 1.388(6) . ? C75 C80 1.396(6) . ? C76 C77 1.394(6) . ? C76 H76 0.9500 . ? C77 C78 1.390(6) . ? C77 C81 1.505(6) . ? C78 C79 1.397(7) . ? C78 H78 0.9500 . ? C79 C80 1.390(6) . ? C79 C83 1.509(6) . ? C81 H81A 0.9800 . ? C81 H81B 0.9800 . ? C81 H81C 0.9800 . ? C82 H82A 0.9800 . ? C82 H82B 0.9800 . ? C82 H82C 0.9800 . ? C83 C84 1.519(6) . ? C83 H83A 0.9900 . ? C83 H83B 0.9900 . ? C84 C89 1.385(6) . ? C84 C85 1.401(5) . ? C85 C86 1.387(5) . ? C85 H85 0.9500 . ? C86 C87 1.377(6) . ? C86 C90 1.514(5) . ? C87 C88 1.398(5) . ? C87 H87 0.9500 . ? C88 C89 1.390(5) . ? C88 C92 1.508(5) . ? C90 H90A 0.9800 . ? C90 H90B 0.9800 . ? C90 H90C 0.9800 . ? C91 H91A 0.9800 . ? C91 H91B 0.9800 . ? C91 H91C 0.9800 . ? C92 H92A 0.9900 . ? C92 H92B 0.9900 . ? C93 C94 1.332(6) . ? C93 H93 0.9500 . ? C94 H94 0.9500 . ? C96 C97 1.503(6) . ? C96 H96A 0.9900 . ? C96 H96B 0.9900 . ? C97 C98 1.400(8) . ? C97 C110 1.431(8) . ? C98 C99 1.412(9) . ? C98 C103 1.444(7) . ? C99 C100 1.366(8) . ? C99 H99 0.9500 . ? C100 C101 1.422(10) . ? C100 H100 0.9500 . ? C101 C102 1.335(11) . ? C101 H101 0.9500 . ? C102 C103 1.417(10) . ? C102 H102 0.9500 . ? C103 C104 1.392(10) . ? C104 C105 1.381(10) . ? C104 H104 0.9500 . ? C105 C110 1.429(7) . ? C105 C106 1.456(11) . ? C106 C107 1.355(12) . ? C106 H106 0.9500 . ? C107 C108 1.367(11) . ? C107 H107 0.9500 . ? C108 C109 1.355(10) . ? C108 H108 0.9500 . ? C109 C110 1.426(9) . ? C109 H109 0.9500 . ? N9 C111 1.045(12) . ? C111 C112 1.399(14) . ? C112 H11A 0.9800 . ? C112 H11B 0.9800 . ? C112 H11C 0.9800 . ? P1 F3 1.554(5) . ? P1 F2 1.577(4) . ? P1 F6 1.581(4) . ? P1 F5 1.583(4) . ? P1 F4 1.585(3) . ? P1 F1 1.594(5) . ? P2 F7 1.592(3) . ? P2 F7 1.592(3) 2_556 ? P2 F8 1.593(3) . ? P2 F8 1.593(3) 2_556 ? P2 F9 1.595(3) . ? P2 F9 1.595(3) 2_556 ? P3 F11 1.547(11) . ? P3 F12 1.550(14) . ? P3 F14 1.569(12) . ? P3 F13 1.570(15) . ? P3 F15 1.670(13) . ? P3 F10 1.725(13) . ? F12 F13 1.159(16) 2_767 ? F13 F12 1.159(16) 2_767 ? N10 C114 1.115(9) . ? C113 C114 1.520(9) . ? C113 H11D 0.9800 . ? C113 H11E 0.9800 . ? C113 H11F 0.9800 . ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag C95 Ag1 C18 174.49(15) . . ? C73 Ag2 C40 173.50(16) . . ? C25 O1 C27 113.4(5) . . ? C34 O2 C36 111.5(3) . . ? C80 O3 C82 113.2(3) . . ? C89 O4 C91 113.3(3) . . ? C18 N1 C16 111.3(4) . . ? C18 N1 C15 124.4(3) . . ? C16 N1 C15 124.3(4) . . ? C18 N2 C17 111.3(4) . . ? C18 N2 C19 123.3(3) . . ? C17 N2 C19 125.4(4) . . ? C40 N3 C38 110.9(4) . . ? C40 N3 C37 125.0(4) . . ? C38 N3 C37 123.5(3) . . ? C40 N4 C39 111.0(4) . . ? C40 N4 C41 124.5(3) . . ? C39 N4 C41 124.5(4) . . ? C73 N5 C71 111.6(3) . . ? C73 N5 C70 125.6(3) . . ? C71 N5 C70 122.8(3) . . ? C73 N6 C72 111.0(4) . . ? C73 N6 C74 124.7(3) . . ? C72 N6 C74 124.0(3) . . ? C95 N7 C93 111.3(4) . . ? C95 N7 C92 123.6(3) . . ? C93 N7 C92 124.9(3) . . ? C95 N8 C94 111.4(4) . . ? C95 N8 C96 127.5(3) . . ? C94 N8 C96 120.5(4) . . ? C14 C1 C2 124.3(4) . . ? C14 C1 C6 118.8(4) . . ? C2 C1 C6 116.9(4) . . ? C3 C2 C1 122.0(5) . . ? C3 C2 H2 119.0 . . ? C1 C2 H2 119.0 . . ? C2 C3 C4 120.7(5) . . ? C2 C3 H3 119.7 . . ? C4 C3 H3 119.7 . . ? C5 C4 C3 119.6(5) . . ? C5 C4 H4 120.2 . . ? C3 C4 H4 120.2 . . ? C4 C5 C6 122.1(5) . . ? C4 C5 H5 118.9 . . ? C6 C5 H5 118.9 . . ? C7 C6 C5 121.9(4) . . ? C7 C6 C1 119.4(4) . . ? C5 C6 C1 118.7(4) . . ? C8 C7 C6 122.2(4) . . ? C8 C7 H7 118.9 . . ? C6 C7 H7 118.9 . . ? C7 C8 C9 121.1(4) . . ? C7 C8 C13 119.0(4) . . ? C9 C8 C13 119.9(5) . . ? C10 C9 C8 120.3(5) . . ? C10 C9 H9 119.8 . . ? C8 C9 H9 119.8 . . ? C9 C10 C11 120.4(6) . . ? C9 C10 H10 119.8 . . ? C11 C10 H10 119.8 . . ? C12 C11 C10 121.1(5) . . ? C12 C11 H11 119.5 . . ? C10 C11 H11 119.5 . . ? C11 C12 C13 121.5(5) . . ? C11 C12 H12 119.2 . . ? C13 C12 H12 119.2 . . ? C14 C13 C8 120.2(4) . . ? C14 C13 C12 123.1(4) . . ? C8 C13 C12 116.7(4) . . ? C13 C14 C1 120.4(4) . . ? C13 C14 C15 119.5(4) . . ? C1 C14 C15 120.0(4) . . ? N1 C15 C14 111.6(4) . . ? N1 C15 H15A 109.3 . . ? C14 C15 H15A 109.3 . . ? N1 C15 H15B 109.3 . . ? C14 C15 H15B 109.3 . . ? H15A C15 H15B 108.0 . . ? C17 C16 N1 107.1(4) . . ? C17 C16 H16 126.5 . . ? N1 C16 H16 126.5 . . ? C16 C17 N2 106.4(4) . . ? C16 C17 H17 126.8 . . ? N2 C17 H17 126.8 . . ? N2 C18 N1 104.0(3) . . ? N2 C18 Ag1 127.5(3) . . ? N1 C18 Ag1 126.7(3) . . ? N2 C19 C20 113.3(4) . . ? N2 C19 H19A 108.9 . . ? C20 C19 H19A 108.9 . . ? N2 C19 H19B 108.9 . . ? C20 C19 H19B 108.9 . . ? H19A C19 H19B 107.7 . . ? C21 C20 C25 119.6(4) . . ? C21 C20 C19 123.4(4) . . ? C25 C20 C19 116.9(4) . . ? C20 C21 C22 120.6(5) . . ? C20 C21 H21 119.7 . . ? C22 C21 H21 119.7 . . ? C23 C22 C21 118.1(5) . . ? C23 C22 C26 121.3(5) . . ? C21 C22 C26 120.5(6) . . ? C22 C23 C24 123.0(5) . . ? C22 C23 H23 118.5 . . ? C24 C23 H23 118.5 . . ? C25 C24 C23 116.9(5) . . ? C25 C24 C28 121.5(5) . . ? C23 C24 C28 121.5(5) . . ? O1 C25 C20 118.1(4) . . ? O1 C25 C24 120.1(5) . . ? C20 C25 C24 121.7(5) . . ? C22 C26 H26A 109.5 . . ? C22 C26 H26B 109.5 . . ? H26A C26 H26B 109.5 . . ? C22 C26 H26C 109.5 . . ? H26A C26 H26C 109.5 . . ? H26B C26 H26C 109.5 . . ? O1 C27 H27A 109.5 . . ? O1 C27 H27B 109.5 . . ? H27A C27 H27B 109.5 . . ? O1 C27 H27C 109.5 . . ? H27A C27 H27C 109.5 . . ? H27B C27 H27C 109.5 . . ? C24 C28 C29 113.2(4) . . ? C24 C28 H28A 108.9 . . ? C29 C28 H28A 108.9 . . ? C24 C28 H28B 108.9 . . ? C29 C28 H28B 108.9 . . ? H28A C28 H28B 107.7 . . ? C34 C29 C30 117.8(4) . . ? C34 C29 C28 120.0(4) . . ? C30 C29 C28 122.3(4) . . ? C31 C30 C29 122.3(4) . . ? C31 C30 H30 118.9 . . ? C29 C30 H30 118.9 . . ? C30 C31 C32 118.0(4) . . ? C30 C31 C35 120.2(4) . . ? C32 C31 C35 121.8(4) . . ? C31 C32 C33 121.8(4) . . ? C31 C32 H32 119.1 . . ? C33 C32 H32 119.1 . . ? C34 C33 C32 118.2(4) . . ? C34 C33 C37 120.8(4) . . ? C32 C33 C37 120.9(4) . . ? C29 C34 O2 120.3(4) . . ? C29 C34 C33 121.8(4) . . ? O2 C34 C33 117.8(4) . . ? C31 C35 H35A 109.5 . . ? C31 C35 H35B 109.5 . . ? H35A C35 H35B 109.5 . . ? C31 C35 H35C 109.5 . . ? H35A C35 H35C 109.5 . . ? H35B C35 H35C 109.5 . . ? O2 C36 H36A 109.5 . . ? O2 C36 H36B 109.5 . . ? H36A C36 H36B 109.5 . . ? O2 C36 H36C 109.5 . . ? H36A C36 H36C 109.5 . . ? H36B C36 H36C 109.5 . . ? N3 C37 C33 110.1(4) . . ? N3 C37 H37A 109.6 . . ? C33 C37 H37A 109.6 . . ? N3 C37 H37B 109.6 . . ? C33 C37 H37B 109.6 . . ? H37A C37 H37B 108.2 . . ? C39 C38 N3 107.2(4) . . ? C39 C38 H38 126.4 . . ? N3 C38 H38 126.4 . . ? C38 C39 N4 106.6(4) . . ? C38 C39 H39 126.7 . . ? N4 C39 H39 126.7 . . ? N4 C40 N3 104.4(3) . . ? N4 C40 Ag2 126.9(3) . . ? N3 C40 Ag2 128.7(3) . . ? N4 C41 C42 112.2(4) . . ? N4 C41 H41A 109.2 . . ? C42 C41 H41A 109.2 . . ? N4 C41 H41B 109.2 . . ? C42 C41 H41B 109.2 . . ? H41A C41 H41B 107.9 . . ? C55 C42 C43 119.7(5) . . ? C55 C42 C41 120.6(4) . . ? C43 C42 C41 119.7(4) . . ? C48 C43 C42 119.6(4) . . ? C48 C43 C44 118.2(4) . . ? C42 C43 C44 122.2(5) . . ? C45 C44 C43 120.7(5) . . ? C45 C44 H44 119.7 . . ? C43 C44 H44 119.7 . . ? C44 C45 C46 120.7(5) . . ? C44 C45 H45 119.7 . . ? C46 C45 H45 119.7 . . ? C47 C46 C45 120.6(5) . . ? C47 C46 H46 119.7 . . ? C45 C46 H46 119.7 . . ? C46 C47 C48 120.8(6) . . ? C46 C47 H47 119.6 . . ? C48 C47 H47 119.6 . . ? C49 C48 C43 119.9(4) . . ? C49 C48 C47 121.1(5) . . ? C43 C48 C47 119.0(4) . . ? C48 C49 C50 121.8(5) . . ? C48 C49 H49 119.1 . . ? C50 C49 H49 119.1 . . ? C49 C50 C55 119.1(4) . . ? C49 C50 C51 121.4(5) . . ? C55 C50 C51 119.4(4) . . ? C52 C51 C50 121.3(5) . . ? C52 C51 H51 119.3 . . ? C50 C51 H51 119.3 . . ? C51 C52 C53 119.4(5) . . ? C51 C52 H52 120.3 . . ? C53 C52 H52 120.3 . . ? C54 C53 C52 121.4(5) . . ? C54 C53 H53 119.3 . . ? C52 C53 H53 119.3 . . ? C53 C54 C55 121.4(5) . . ? C53 C54 H54 119.3 . . ? C55 C54 H54 119.3 . . ? C42 C55 C50 119.8(4) . . ? C42 C55 C54 123.1(5) . . ? C50 C55 C54 117.1(4) . . ? C69 C56 C57 123.6(4) . . ? C69 C56 C61 119.5(4) . . ? C57 C56 C61 116.9(4) . . ? C58 C57 C56 121.7(4) . . ? C58 C57 H57 119.1 . . ? C56 C57 H57 119.1 . . ? C57 C58 C59 120.5(4) . . ? C57 C58 H58 119.7 . . ? C59 C58 H58 119.7 . . ? C60 C59 C58 120.2(4) . . ? C60 C59 H59 119.9 . . ? C58 C59 H59 119.9 . . ? C59 C60 C61 121.5(4) . . ? C59 C60 H60 119.2 . . ? C61 C60 H60 119.2 . . ? C62 C61 C60 121.6(4) . . ? C62 C61 C56 119.3(4) . . ? C60 C61 C56 119.1(4) . . ? C61 C62 C63 122.0(4) . . ? C61 C62 H62 119.0 . . ? C63 C62 H62 119.0 . . ? C62 C63 C64 121.2(4) . . ? C62 C63 C68 119.5(4) . . ? C64 C63 C68 119.3(4) . . ? C65 C64 C63 121.5(4) . . ? C65 C64 H64 119.2 . . ? C63 C64 H64 119.2 . . ? C64 C65 C66 120.2(4) . . ? C64 C65 H65 119.9 . . ? C66 C65 H65 119.9 . . ? C67 C66 C65 120.6(5) . . ? C67 C66 H66 119.7 . . ? C65 C66 H66 119.7 . . ? C66 C67 C68 121.8(4) . . ? C66 C67 H67 119.1 . . ? C68 C67 H67 119.1 . . ? C69 C68 C67 124.5(4) . . ? C69 C68 C63 118.9(4) . . ? C67 C68 C63 116.6(4) . . ? C56 C69 C68 120.8(4) . . ? C56 C69 C70 119.0(4) . . ? C68 C69 C70 120.1(4) . . ? N5 C70 C69 113.5(3) . . ? N5 C70 H70A 108.9 . . ? C69 C70 H70A 108.9 . . ? N5 C70 H70B 108.9 . . ? C69 C70 H70B 108.9 . . ? H70A C70 H70B 107.7 . . ? C72 C71 N5 106.2(4) . . ? C72 C71 H71 126.9 . . ? N5 C71 H71 126.9 . . ? C71 C72 N6 107.3(4) . . ? C71 C72 H72 126.4 . . ? N6 C72 H72 126.4 . . ? N5 C73 N6 103.9(3) . . ? N5 C73 Ag2 128.0(3) . . ? N6 C73 Ag2 127.9(3) . . ? N6 C74 C75 112.5(3) . . ? N6 C74 H74A 109.1 . . ? C75 C74 H74A 109.1 . . ? N6 C74 H74B 109.1 . . ? C75 C74 H74B 109.1 . . ? H74A C74 H74B 107.8 . . ? C76 C75 C80 118.9(4) . . ? C76 C75 C74 122.1(4) . . ? C80 C75 C74 118.9(4) . . ? C75 C76 C77 121.4(4) . . ? C75 C76 H76 119.3 . . ? C77 C76 H76 119.3 . . ? C78 C77 C76 118.0(4) . . ? C78 C77 C81 121.3(4) . . ? C76 C77 C81 120.7(4) . . ? C77 C78 C79 122.5(4) . . ? C77 C78 H78 118.7 . . ? C79 C78 H78 118.7 . . ? C80 C79 C78 117.5(4) . . ? C80 C79 C83 122.7(4) . . ? C78 C79 C83 119.8(4) . . ? C79 C80 C75 121.6(4) . . ? C79 C80 O3 120.6(4) . . ? C75 C80 O3 117.6(4) . . ? C77 C81 H81A 109.5 . . ? C77 C81 H81B 109.5 . . ? H81A C81 H81B 109.5 . . ? C77 C81 H81C 109.5 . . ? H81A C81 H81C 109.5 . . ? H81B C81 H81C 109.5 . . ? O3 C82 H82A 109.5 . . ? O3 C82 H82B 109.5 . . ? H82A C82 H82B 109.5 . . ? O3 C82 H82C 109.5 . . ? H82A C82 H82C 109.5 . . ? H82B C82 H82C 109.5 . . ? C79 C83 C84 115.6(3) . . ? C79 C83 H83A 108.4 . . ? C84 C83 H83A 108.4 . . ? C79 C83 H83B 108.4 . . ? C84 C83 H83B 108.4 . . ? H83A C83 H83B 107.4 . . ? C89 C84 C85 118.2(4) . . ? C89 C84 C83 119.6(3) . . ? C85 C84 C83 122.2(4) . . ? C86 C85 C84 121.7(4) . . ? C86 C85 H85 119.2 . . ? C84 C85 H85 119.2 . . ? C87 C86 C85 118.5(4) . . ? C87 C86 C90 121.1(4) . . ? C85 C86 C90 120.4(4) . . ? C86 C87 C88 121.6(4) . . ? C86 C87 H87 119.2 . . ? C88 C87 H87 119.2 . . ? C89 C88 C87 118.6(4) . . ? C89 C88 C92 120.9(3) . . ? C87 C88 C92 120.4(4) . . ? C84 C89 C88 121.4(3) . . ? C84 C89 O4 119.9(3) . . ? C88 C89 O4 118.7(3) . . ? C86 C90 H90A 109.5 . . ? C86 C90 H90B 109.5 . . ? H90A C90 H90B 109.5 . . ? C86 C90 H90C 109.5 . . ? H90A C90 H90C 109.5 . . ? H90B C90 H90C 109.5 . . ? O4 C91 H91A 109.5 . . ? O4 C91 H91B 109.5 . . ? H91A C91 H91B 109.5 . . ? O4 C91 H91C 109.5 . . ? H91A C91 H91C 109.5 . . ? H91B C91 H91C 109.5 . . ? N7 C92 C88 114.0(3) . . ? N7 C92 H92A 108.7 . . ? C88 C92 H92A 108.7 . . ? N7 C92 H92B 108.7 . . ? C88 C92 H92B 108.7 . . ? H92A C92 H92B 107.6 . . ? C94 C93 N7 107.0(4) . . ? C94 C93 H93 126.5 . . ? N7 C93 H93 126.5 . . ? C93 C94 N8 107.0(4) . . ? C93 C94 H94 126.5 . . ? N8 C94 H94 126.5 . . ? N7 C95 N8 103.3(3) . . ? N7 C95 Ag1 126.7(3) . . ? N8 C95 Ag1 129.6(3) . . ? N8 C96 C97 114.1(4) . . ? N8 C96 H96A 108.7 . . ? C97 C96 H96A 108.7 . . ? N8 C96 H96B 108.7 . . ? C97 C96 H96B 108.7 . . ? H96A C96 H96B 107.6 . . ? C98 C97 C110 120.4(5) . . ? C98 C97 C96 121.3(6) . . ? C110 C97 C96 118.3(5) . . ? C97 C98 C99 123.2(5) . . ? C97 C98 C103 118.7(7) . . ? C99 C98 C103 118.1(6) . . ? C100 C99 C98 121.4(6) . . ? C100 C99 H99 119.3 . . ? C98 C99 H99 119.3 . . ? C99 C100 C101 119.1(8) . . ? C99 C100 H100 120.4 . . ? C101 C100 H100 120.4 . . ? C102 C101 C100 122.1(8) . . ? C102 C101 H101 119.0 . . ? C100 C101 H101 119.0 . . ? C101 C102 C103 120.3(7) . . ? C101 C102 H102 119.9 . . ? C103 C102 H102 119.9 . . ? C104 C103 C102 121.2(6) . . ? C104 C103 C98 119.8(6) . . ? C102 C103 C98 119.0(8) . . ? C105 C104 C103 122.3(6) . . ? C105 C104 H104 118.9 . . ? C103 C104 H104 118.9 . . ? C104 C105 C110 119.1(7) . . ? C104 C105 C106 122.1(7) . . ? C110 C105 C106 118.8(8) . . ? C107 C106 C105 119.4(8) . . ? C107 C106 H106 120.3 . . ? C105 C106 H106 120.3 . . ? C106 C107 C108 121.9(10) . . ? C106 C107 H107 119.0 . . ? C108 C107 H107 119.0 . . ? C109 C108 C107 120.9(9) . . ? C109 C108 H108 119.6 . . ? C107 C108 H108 119.6 . . ? C108 C109 C110 121.9(7) . . ? C108 C109 H109 119.0 . . ? C110 C109 H109 119.0 . . ? C109 C110 C105 117.1(7) . . ? C109 C110 C97 123.3(5) . . ? C105 C110 C97 119.7(7) . . ? N9 C111 C112 168.4(18) . . ? C111 C112 H11A 109.5 . . ? C111 C112 H11B 109.5 . . ? H11A C112 H11B 109.5 . . ? C111 C112 H11C 109.5 . . ? H11A C112 H11C 109.5 . . ? H11B C112 H11C 109.5 . . ? F3 P1 F2 90.2(3) . . ? F3 P1 F6 88.6(3) . . ? F2 P1 F6 90.5(2) . . ? F3 P1 F5 93.1(3) . . ? F2 P1 F5 90.3(2) . . ? F6 P1 F5 178.1(3) . . ? F3 P1 F4 89.6(2) . . ? F2 P1 F4 178.7(3) . . ? F6 P1 F4 90.70(19) . . ? F5 P1 F4 88.48(18) . . ? F3 P1 F1 177.5(3) . . ? F2 P1 F1 91.4(3) . . ? F6 P1 F1 89.6(3) . . ? F5 P1 F1 88.7(3) . . ? F4 P1 F1 88.8(2) . . ? F7 P2 F7 180.0(2) . 2_556 ? F7 P2 F8 89.79(17) . . ? F7 P2 F8 90.21(17) 2_556 . ? F7 P2 F8 90.21(17) . 2_556 ? F7 P2 F8 89.79(17) 2_556 2_556 ? F8 P2 F8 180.000(1) . 2_556 ? F7 P2 F9 88.96(16) . . ? F7 P2 F9 91.04(16) 2_556 . ? F8 P2 F9 91.40(17) . . ? F8 P2 F9 88.60(17) 2_556 . ? F7 P2 F9 91.04(16) . 2_556 ? F7 P2 F9 88.96(16) 2_556 2_556 ? F8 P2 F9 88.60(17) . 2_556 ? F8 P2 F9 91.40(17) 2_556 2_556 ? F9 P2 F9 180.0(3) . 2_556 ? F11 P3 F12 92.4(8) . . ? F11 P3 F14 91.4(7) . . ? F12 P3 F14 171.7(9) . . ? F11 P3 F13 177.6(10) . . ? F12 P3 F13 89.3(8) . . ? F14 P3 F13 86.8(8) . . ? F11 P3 F15 71.9(8) . . ? F12 P3 F15 97.7(9) . . ? F14 P3 F15 90.5(8) . . ? F13 P3 F15 109.7(10) . . ? F11 P3 F10 91.3(7) . . ? F12 P3 F10 83.9(8) . . ? F14 P3 F10 88.6(7) . . ? F13 P3 F10 87.2(9) . . ? F15 P3 F10 163.1(8) . . ? F13 F12 P3 143.5(15) 2_767 . ? F12 F13 P3 120.1(18) 2_767 . ? C114 C113 H11D 109.5 . . ? C114 C113 H11E 109.5 . . ? H11D C113 H11E 109.5 . . ? C114 C113 H11F 109.5 . . ? H11D C113 H11F 109.5 . . ? H11E C113 H11F 109.5 . . ? N10 C114 C113 167(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 C14 C1 C2 C3 -177.6(5) . . . . ? C6 C1 C2 C3 2.2(7) . . . . ? C1 C2 C3 C4 -1.0(9) . . . . ? C2 C3 C4 C5 -0.1(9) . . . . ? C3 C4 C5 C6 0.0(9) . . . . ? C4 C5 C6 C7 -179.5(5) . . . . ? C4 C5 C6 C1 1.3(7) . . . . ? C14 C1 C6 C7 -1.7(6) . . . . ? C2 C1 C6 C7 178.5(4) . . . . ? C14 C1 C6 C5 177.5(4) . . . . ? C2 C1 C6 C5 -2.3(6) . . . . ? C5 C6 C7 C8 -178.3(4) . . . . ? C1 C6 C7 C8 0.9(7) . . . . ? C6 C7 C8 C9 -177.5(5) . . . . ? C6 C7 C8 C13 1.7(7) . . . . ? C7 C8 C9 C10 -178.8(5) . . . . ? C13 C8 C9 C10 1.9(8) . . . . ? C8 C9 C10 C11 0.5(9) . . . . ? C9 C10 C11 C12 -1.7(10) . . . . ? C10 C11 C12 C13 0.5(9) . . . . ? C7 C8 C13 C14 -3.5(7) . . . . ? C9 C8 C13 C14 175.7(4) . . . . ? C7 C8 C13 C12 177.7(4) . . . . ? C9 C8 C13 C12 -3.1(7) . . . . ? C11 C12 C13 C14 -176.8(5) . . . . ? C11 C12 C13 C8 1.9(7) . . . . ? C8 C13 C14 C1 2.7(7) . . . . ? C12 C13 C14 C1 -178.6(4) . . . . ? C8 C13 C14 C15 -177.3(4) . . . . ? C12 C13 C14 C15 1.4(7) . . . . ? C2 C1 C14 C13 179.7(4) . . . . ? C6 C1 C14 C13 0.0(6) . . . . ? C2 C1 C14 C15 -0.3(7) . . . . ? C6 C1 C14 C15 180.0(4) . . . . ? C18 N1 C15 C14 46.7(6) . . . . ? C16 N1 C15 C14 -130.8(4) . . . . ? C13 C14 C15 N1 62.9(5) . . . . ? C1 C14 C15 N1 -117.1(5) . . . . ? C18 N1 C16 C17 -0.1(5) . . . . ? C15 N1 C16 C17 177.6(4) . . . . ? N1 C16 C17 N2 -0.9(5) . . . . ? C18 N2 C17 C16 1.6(5) . . . . ? C19 N2 C17 C16 -174.9(4) . . . . ? C17 N2 C18 N1 -1.7(4) . . . . ? C19 N2 C18 N1 174.9(3) . . . . ? C17 N2 C18 Ag1 163.4(3) . . . . ? C19 N2 C18 Ag1 -20.0(5) . . . . ? C16 N1 C18 N2 1.1(4) . . . . ? C15 N1 C18 N2 -176.7(4) . . . . ? C16 N1 C18 Ag1 -164.1(3) . . . . ? C15 N1 C18 Ag1 18.2(5) . . . . ? C95 Ag1 C18 N2 -66.4(18) . . . . ? C95 Ag1 C18 N1 95.3(17) . . . . ? C18 N2 C19 C20 -91.8(5) . . . . ? C17 N2 C19 C20 84.3(5) . . . . ? N2 C19 C20 C21 -0.9(6) . . . . ? N2 C19 C20 C25 -179.4(4) . . . . ? C25 C20 C21 C22 0.0(6) . . . . ? C19 C20 C21 C22 -178.5(4) . . . . ? C20 C21 C22 C23 0.7(7) . . . . ? C20 C21 C22 C26 -177.8(5) . . . . ? C21 C22 C23 C24 -0.3(7) . . . . ? C26 C22 C23 C24 178.1(5) . . . . ? C22 C23 C24 C25 -0.8(7) . . . . ? C22 C23 C24 C28 176.1(4) . . . . ? C27 O1 C25 C20 -92.7(5) . . . . ? C27 O1 C25 C24 90.4(5) . . . . ? C21 C20 C25 O1 -178.0(4) . . . . ? C19 C20 C25 O1 0.6(6) . . . . ? C21 C20 C25 C24 -1.1(6) . . . . ? C19 C20 C25 C24 177.5(4) . . . . ? C23 C24 C25 O1 178.3(4) . . . . ? C28 C24 C25 O1 1.4(6) . . . . ? C23 C24 C25 C20 1.5(6) . . . . ? C28 C24 C25 C20 -175.4(4) . . . . ? C25 C24 C28 C29 99.1(5) . . . . ? C23 C24 C28 C29 -77.7(6) . . . . ? C24 C28 C29 C34 154.0(5) . . . . ? C24 C28 C29 C30 -27.0(7) . . . . ? C34 C29 C30 C31 -1.1(7) . . . . ? C28 C29 C30 C31 179.9(5) . . . . ? C29 C30 C31 C32 -1.0(7) . . . . ? C29 C30 C31 C35 179.6(4) . . . . ? C30 C31 C32 C33 1.1(7) . . . . ? C35 C31 C32 C33 -179.5(4) . . . . ? C31 C32 C33 C34 0.8(7) . . . . ? C31 C32 C33 C37 -175.0(4) . . . . ? C30 C29 C34 O2 -179.2(4) . . . . ? C28 C29 C34 O2 -0.2(7) . . . . ? C30 C29 C34 C33 3.1(7) . . . . ? C28 C29 C34 C33 -177.9(5) . . . . ? C36 O2 C34 C29 88.7(5) . . . . ? C36 O2 C34 C33 -93.5(5) . . . . ? C32 C33 C34 C29 -3.0(6) . . . . ? C37 C33 C34 C29 172.8(4) . . . . ? C32 C33 C34 O2 179.3(4) . . . . ? C37 C33 C34 O2 -4.9(6) . . . . ? C40 N3 C37 C33 94.2(5) . . . . ? C38 N3 C37 C33 -76.1(5) . . . . ? C34 C33 C37 N3 -87.2(5) . . . . ? C32 C33 C37 N3 88.5(5) . . . . ? C40 N3 C38 C39 1.1(5) . . . . ? C37 N3 C38 C39 172.6(4) . . . . ? N3 C38 C39 N4 -1.3(5) . . . . ? C40 N4 C39 C38 1.2(5) . . . . ? C41 N4 C39 C38 179.7(4) . . . . ? C39 N4 C40 N3 -0.5(5) . . . . ? C41 N4 C40 N3 -179.0(4) . . . . ? C39 N4 C40 Ag2 179.3(3) . . . . ? C41 N4 C40 Ag2 0.7(6) . . . . ? C38 N3 C40 N4 -0.4(5) . . . . ? C37 N3 C40 N4 -171.7(4) . . . . ? C38 N3 C40 Ag2 179.9(3) . . . . ? C37 N3 C40 Ag2 8.5(6) . . . . ? C73 Ag2 C40 N4 0.1(17) . . . . ? C73 Ag2 C40 N3 180(26) . . . . ? C40 N4 C41 C42 -130.2(4) . . . . ? C39 N4 C41 C42 51.4(5) . . . . ? N4 C41 C42 C55 -100.6(4) . . . . ? N4 C41 C42 C43 80.7(5) . . . . ? C55 C42 C43 C48 -0.9(6) . . . . ? C41 C42 C43 C48 177.8(4) . . . . ? C55 C42 C43 C44 179.0(4) . . . . ? C41 C42 C43 C44 -2.4(6) . . . . ? C48 C43 C44 C45 -2.9(6) . . . . ? C42 C43 C44 C45 177.3(4) . . . . ? C43 C44 C45 C46 1.7(7) . . . . ? C44 C45 C46 C47 0.2(7) . . . . ? C45 C46 C47 C48 -0.8(7) . . . . ? C42 C43 C48 C49 1.1(6) . . . . ? C44 C43 C48 C49 -178.7(4) . . . . ? C42 C43 C48 C47 -177.9(4) . . . . ? C44 C43 C48 C47 2.2(6) . . . . ? C46 C47 C48 C49 -179.5(4) . . . . ? C46 C47 C48 C43 -0.4(7) . . . . ? C43 C48 C49 C50 -0.2(7) . . . . ? C47 C48 C49 C50 178.9(4) . . . . ? C48 C49 C50 C55 -1.0(7) . . . . ? C48 C49 C50 C51 178.9(4) . . . . ? C49 C50 C51 C52 178.3(5) . . . . ? C55 C50 C51 C52 -1.8(7) . . . . ? C50 C51 C52 C53 0.0(8) . . . . ? C51 C52 C53 C54 1.7(8) . . . . ? C52 C53 C54 C55 -1.5(7) . . . . ? C43 C42 C55 C50 -0.3(6) . . . . ? C41 C42 C55 C50 -179.0(4) . . . . ? C43 C42 C55 C54 179.1(4) . . . . ? C41 C42 C55 C54 0.4(6) . . . . ? C49 C50 C55 C42 1.3(6) . . . . ? C51 C50 C55 C42 -178.6(4) . . . . ? C49 C50 C55 C54 -178.2(4) . . . . ? C51 C50 C55 C54 1.9(6) . . . . ? C53 C54 C55 C42 -179.7(4) . . . . ? C53 C54 C55 C50 -0.3(6) . . . . ? C69 C56 C57 C58 179.0(4) . . . . ? C61 C56 C57 C58 -1.4(6) . . . . ? C56 C57 C58 C59 -0.6(7) . . . . ? C57 C58 C59 C60 1.8(7) . . . . ? C58 C59 C60 C61 -0.8(7) . . . . ? C59 C60 C61 C62 179.1(4) . . . . ? C59 C60 C61 C56 -1.2(7) . . . . ? C69 C56 C61 C62 1.6(6) . . . . ? C57 C56 C61 C62 -178.0(4) . . . . ? C69 C56 C61 C60 -178.1(4) . . . . ? C57 C56 C61 C60 2.3(6) . . . . ? C60 C61 C62 C63 178.7(4) . . . . ? C56 C61 C62 C63 -1.0(7) . . . . ? C61 C62 C63 C64 178.4(4) . . . . ? C61 C62 C63 C68 -0.3(7) . . . . ? C62 C63 C64 C65 179.3(5) . . . . ? C68 C63 C64 C65 -1.9(7) . . . . ? C63 C64 C65 C66 0.4(8) . . . . ? C64 C65 C66 C67 0.3(8) . . . . ? C65 C66 C67 C68 0.6(8) . . . . ? C66 C67 C68 C69 178.4(5) . . . . ? C66 C67 C68 C63 -2.0(7) . . . . ? C62 C63 C68 C69 1.1(6) . . . . ? C64 C63 C68 C69 -177.7(4) . . . . ? C62 C63 C68 C67 -178.6(4) . . . . ? C64 C63 C68 C67 2.6(6) . . . . ? C57 C56 C69 C68 178.8(4) . . . . ? C61 C56 C69 C68 -0.8(6) . . . . ? C57 C56 C69 C70 2.2(6) . . . . ? C61 C56 C69 C70 -177.4(4) . . . . ? C67 C68 C69 C56 179.2(4) . . . . ? C63 C68 C69 C56 -0.5(6) . . . . ? C67 C68 C69 C70 -4.3(6) . . . . ? C63 C68 C69 C70 176.0(4) . . . . ? C73 N5 C70 C69 -48.3(5) . . . . ? C71 N5 C70 C69 132.1(4) . . . . ? C56 C69 C70 N5 -66.3(5) . . . . ? C68 C69 C70 N5 117.1(4) . . . . ? C73 N5 C71 C72 0.1(5) . . . . ? C70 N5 C71 C72 179.8(4) . . . . ? N5 C71 C72 N6 0.0(5) . . . . ? C73 N6 C72 C71 -0.2(5) . . . . ? C74 N6 C72 C71 173.4(4) . . . . ? C71 N5 C73 N6 -0.2(4) . . . . ? C70 N5 C73 N6 -179.9(3) . . . . ? C71 N5 C73 Ag2 175.0(3) . . . . ? C70 N5 C73 Ag2 -4.7(6) . . . . ? C72 N6 C73 N5 0.3(4) . . . . ? C74 N6 C73 N5 -173.3(4) . . . . ? C72 N6 C73 Ag2 -175.0(3) . . . . ? C74 N6 C73 Ag2 11.5(6) . . . . ? C40 Ag2 C73 N5 -110.1(14) . . . . ? C40 Ag2 C73 N6 64.0(15) . . . . ? C73 N6 C74 C75 92.7(5) . . . . ? C72 N6 C74 C75 -80.1(5) . . . . ? N6 C74 C75 C76 -9.1(6) . . . . ? N6 C74 C75 C80 173.2(4) . . . . ? C80 C75 C76 C77 0.5(6) . . . . ? C74 C75 C76 C77 -177.2(4) . . . . ? C75 C76 C77 C78 0.6(6) . . . . ? C75 C76 C77 C81 -178.8(4) . . . . ? C76 C77 C78 C79 -0.1(6) . . . . ? C81 C77 C78 C79 179.3(4) . . . . ? C77 C78 C79 C80 -1.4(6) . . . . ? C77 C78 C79 C83 176.0(4) . . . . ? C78 C79 C80 C75 2.4(6) . . . . ? C83 C79 C80 C75 -174.9(4) . . . . ? C78 C79 C80 O3 177.8(4) . . . . ? C83 C79 C80 O3 0.5(6) . . . . ? C76 C75 C80 C79 -2.0(6) . . . . ? C74 C75 C80 C79 175.8(4) . . . . ? C76 C75 C80 O3 -177.5(4) . . . . ? C74 C75 C80 O3 0.2(6) . . . . ? C82 O3 C80 C79 82.9(5) . . . . ? C82 O3 C80 C75 -101.5(4) . . . . ? C80 C79 C83 C84 -117.5(5) . . . . ? C78 C79 C83 C84 65.2(6) . . . . ? C79 C83 C84 C89 -153.7(4) . . . . ? C79 C83 C84 C85 26.4(7) . . . . ? C89 C84 C85 C86 -0.6(7) . . . . ? C83 C84 C85 C86 179.3(4) . . . . ? C84 C85 C86 C87 0.1(7) . . . . ? C84 C85 C86 C90 -179.7(4) . . . . ? C85 C86 C87 C88 0.4(6) . . . . ? C90 C86 C87 C88 -179.8(4) . . . . ? C86 C87 C88 C89 -0.2(6) . . . . ? C86 C87 C88 C92 -178.6(4) . . . . ? C85 C84 C89 C88 0.8(6) . . . . ? C83 C84 C89 C88 -179.2(4) . . . . ? C85 C84 C89 O4 -177.5(4) . . . . ? C83 C84 C89 O4 2.6(6) . . . . ? C87 C88 C89 C84 -0.4(6) . . . . ? C92 C88 C89 C84 178.0(4) . . . . ? C87 C88 C89 O4 177.9(3) . . . . ? C92 C88 C89 O4 -3.7(6) . . . . ? C91 O4 C89 C84 -84.4(5) . . . . ? C91 O4 C89 C88 97.3(4) . . . . ? C95 N7 C92 C88 -110.8(4) . . . . ? C93 N7 C92 C88 74.5(5) . . . . ? C89 C88 C92 N7 98.0(4) . . . . ? C87 C88 C92 N7 -83.6(5) . . . . ? C95 N7 C93 C94 0.3(6) . . . . ? C92 N7 C93 C94 175.5(4) . . . . ? N7 C93 C94 N8 0.4(6) . . . . ? C95 N8 C94 C93 -0.9(6) . . . . ? C96 N8 C94 C93 -172.9(5) . . . . ? C93 N7 C95 N8 -0.8(5) . . . . ? C92 N7 C95 N8 -176.1(4) . . . . ? C93 N7 C95 Ag1 -174.1(3) . . . . ? C92 N7 C95 Ag1 10.6(6) . . . . ? C94 N8 C95 N7 1.0(5) . . . . ? C96 N8 C95 N7 172.3(5) . . . . ? C94 N8 C95 Ag1 174.1(4) . . . . ? C96 N8 C95 Ag1 -14.7(7) . . . . ? C18 Ag1 C95 N7 166.4(15) . . . . ? C18 Ag1 C95 N8 -5(2) . . . . ? C95 N8 C96 C97 23.9(8) . . . . ? C94 N8 C96 C97 -165.6(5) . . . . ? N8 C96 C97 C98 -103.9(6) . . . . ? N8 C96 C97 C110 78.2(6) . . . . ? C110 C97 C98 C99 179.0(5) . . . . ? C96 C97 C98 C99 1.1(7) . . . . ? C110 C97 C98 C103 -1.5(7) . . . . ? C96 C97 C98 C103 -179.3(4) . . . . ? C97 C98 C99 C100 178.4(5) . . . . ? C103 C98 C99 C100 -1.1(7) . . . . ? C98 C99 C100 C101 -0.6(8) . . . . ? C99 C100 C101 C102 1.4(9) . . . . ? C100 C101 C102 C103 -0.3(10) . . . . ? C101 C102 C103 C104 -178.8(6) . . . . ? C101 C102 C103 C98 -1.4(9) . . . . ? C97 C98 C103 C104 0.0(7) . . . . ? C99 C98 C103 C104 179.6(5) . . . . ? C97 C98 C103 C102 -177.5(5) . . . . ? C99 C98 C103 C102 2.1(7) . . . . ? C102 C103 C104 C105 179.3(5) . . . . ? C98 C103 C104 C105 1.9(8) . . . . ? C103 C104 C105 C110 -2.2(8) . . . . ? C103 C104 C105 C106 178.6(5) . . . . ? C104 C105 C106 C107 179.3(6) . . . . ? C110 C105 C106 C107 0.0(9) . . . . ? C105 C106 C107 C108 -0.7(11) . . . . ? C106 C107 C108 C109 0.1(11) . . . . ? C107 C108 C109 C110 1.1(10) . . . . ? C108 C109 C110 C105 -1.7(8) . . . . ? C108 C109 C110 C97 179.5(5) . . . . ? C104 C105 C110 C109 -178.2(5) . . . . ? C106 C105 C110 C109 1.1(7) . . . . ? C104 C105 C110 C97 0.6(7) . . . . ? C106 C105 C110 C97 179.9(5) . . . . ? C98 C97 C110 C109 179.9(5) . . . . ? C96 C97 C110 C109 -2.2(7) . . . . ? C98 C97 C110 C105 1.2(7) . . . . ? C96 C97 C110 C105 179.1(4) . . . . ? F11 P3 F12 F13 147(3) . . . 2_767 ? F14 P3 F12 F13 -96(6) . . . 2_767 ? F13 P3 F12 F13 -34(4) . . . 2_767 ? F15 P3 F12 F13 75(3) . . . 2_767 ? F10 P3 F12 F13 -122(3) . . . 2_767 ? F11 P3 F13 F12 156(21) . . . 2_767 ? F12 P3 F13 F12 23(2) . . . 2_767 ? F14 P3 F13 F12 -165(2) . . . 2_767 ? F15 P3 F13 F12 -75(2) . . . 2_767 ? F10 P3 F13 F12 107(2) . . . 2_767 ? _diffrn_measured_fraction_theta_max 0.996 _diffrn_reflns_theta_full 25.02 _diffrn_measured_fraction_theta_full 0.996 _refine_diff_density_max 1.315 _refine_diff_density_min -0.781 _refine_diff_density_rms 0.076 _database_code_depnum_ccdc_archive 'CCDC 931824' ####################################################################### # # 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_shelx _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C77 H82 Ag F6 N6 O3 P' _chemical_formula_weight 1392.33 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Ag Ag -0.8971 1.1015 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting Triclinic _symmetry_space_group_name_H-M P-1 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 12.733(2) _cell_length_b 15.734(3) _cell_length_c 19.262(4) _cell_angle_alpha 83.265(8) _cell_angle_beta 80.083(8) _cell_angle_gamma 70.440(6) _cell_volume 3574.7(11) _cell_formula_units_Z 2 _cell_measurement_temperature 113(2) _cell_measurement_reflns_used 12232 _cell_measurement_theta_min 1.4 _cell_measurement_theta_max 27.9 _exptl_crystal_description Prism _exptl_crystal_colour Colorless _exptl_crystal_size_max 0.20 _exptl_crystal_size_mid 0.18 _exptl_crystal_size_min 0.12 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.294 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1452 _exptl_absorpt_coefficient_mu 0.371 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.9295 _exptl_absorpt_correction_T_max 0.9568 _exptl_absorpt_process_details CrystalClear _exptl_special_details ; ? ; _diffrn_ambient_temperature 113(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 'Rigaku Saturn724 CCD' _diffrn_measurement_method '\w and \f scans' _diffrn_detector_area_resol_mean 14.22 _diffrn_standards_number 0 _diffrn_standards_interval_count 0 _diffrn_standards_interval_time 0 _diffrn_standards_decay_% 0 _diffrn_reflns_number 30722 _diffrn_reflns_av_R_equivalents 0.0360 _diffrn_reflns_av_sigmaI/netI 0.0532 _diffrn_reflns_limit_h_min -13 _diffrn_reflns_limit_h_max 15 _diffrn_reflns_limit_k_min -18 _diffrn_reflns_limit_k_max 18 _diffrn_reflns_limit_l_min -22 _diffrn_reflns_limit_l_max 22 _diffrn_reflns_theta_min 1.38 _diffrn_reflns_theta_max 25.02 _reflns_number_total 12570 _reflns_number_gt 11331 _reflns_threshold_expression >2sigma(I) _computing_data_collection CrystalClear _computing_cell_refinement CrystalClear _computing_data_reduction CrystalClear _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'Bruker SHELXTL' _computing_publication_material 'CrystalStructure 3.8' _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^)+(0.0667P)^2^+1.4730P] 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 12570 _refine_ls_number_parameters 997 _refine_ls_number_restraints 485 _refine_ls_R_factor_all 0.0465 _refine_ls_R_factor_gt 0.0414 _refine_ls_wR_factor_ref 0.1189 _refine_ls_wR_factor_gt 0.1159 _refine_ls_goodness_of_fit_ref 1.047 _refine_ls_restrained_S_all 1.088 _refine_ls_shift/su_max 0.003 _refine_ls_shift/su_mean 0.000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Ag1 Ag 0.767121(17) 0.855790(13) 0.651450(10) 0.01840(8) Uani 1 1 d . . . O1 O 1.15827(16) 0.48728(13) 0.59909(10) 0.0225(4) Uani 1 1 d . . . O2 O 1.2865(2) 0.36196(19) 0.80252(12) 0.0470(7) Uani 1 1 d D . . O3 O 0.5642(2) 0.8570(2) 0.96232(12) 0.0499(7) Uani 1 1 d D . . N1 N 0.7057(2) 0.74774(15) 0.54788(12) 0.0199(5) Uani 1 1 d . . . N2 N 0.87473(19) 0.68211(15) 0.56867(12) 0.0188(5) Uani 1 1 d . . . N3 N 0.7043(2) 0.96858(17) 0.78303(13) 0.0275(6) Uani 1 1 d . . . N4 N 0.7922(2) 1.03019(16) 0.69935(13) 0.0233(6) Uani 1 1 d . . . C1 C 0.5012(2) 0.9155(2) 0.64979(16) 0.0244(7) Uani 1 1 d . . . C2 C 0.5285(3) 0.9899(2) 0.61032(19) 0.0314(7) Uani 1 1 d . . . H2 H 0.5679 0.9817 0.5637 0.038 Uiso 1 1 calc R . . C3 C 0.5000(3) 1.0721(2) 0.6373(2) 0.0423(9) Uani 1 1 d . . . H3 H 0.5205 1.1197 0.6097 0.051 Uiso 1 1 calc R . . C4 C 0.4407(3) 1.0871(2) 0.7056(2) 0.0476(10) Uani 1 1 d . . . H4 H 0.4207 1.1448 0.7238 0.057 Uiso 1 1 calc R . . C5 C 0.4121(3) 1.0195(3) 0.7453(2) 0.0423(9) Uani 1 1 d . . . H5 H 0.3716 1.0307 0.7914 0.051 Uiso 1 1 calc R . . C6 C 0.4410(3) 0.9315(2) 0.72015(18) 0.0304(7) Uani 1 1 d . . . C7 C 0.4143(3) 0.8608(3) 0.76116(18) 0.0366(8) Uani 1 1 d . . . H7 H 0.3749 0.8715 0.8075 0.044 Uiso 1 1 calc R . . C8 C 0.4430(3) 0.7749(2) 0.73686(18) 0.0325(8) Uani 1 1 d . . . C9 C 0.4142(3) 0.7034(3) 0.7796(2) 0.0435(9) Uani 1 1 d . . . H9 H 0.3771 0.7138 0.8266 0.052 Uiso 1 1 calc R . . C10 C 0.4390(3) 0.6210(3) 0.7545(2) 0.0501(11) Uani 1 1 d . . . H10 H 0.4196 0.5741 0.7840 0.060 Uiso 1 1 calc R . . C11 C 0.4935(3) 0.6044(2) 0.6845(2) 0.0463(10) Uani 1 1 d . . . H11 H 0.5092 0.5467 0.6671 0.056 Uiso 1 1 calc R . . C12 C 0.5236(3) 0.6708(2) 0.6418(2) 0.0339(8) Uani 1 1 d . . . H12 H 0.5607 0.6584 0.5952 0.041 Uiso 1 1 calc R . . C13 C 0.5003(2) 0.7585(2) 0.66614(17) 0.0257(7) Uani 1 1 d . . . C14 C 0.5296(2) 0.82935(19) 0.62368(16) 0.0231(6) Uani 1 1 d . . . C15 C 0.5897(2) 0.8111(2) 0.54949(16) 0.0247(7) Uani 1 1 d . . . H15A H 0.5465 0.7857 0.5244 0.030 Uiso 1 1 calc R . . H15B H 0.5922 0.8689 0.5239 0.030 Uiso 1 1 calc R . . C16 C 0.7512(3) 0.67547(19) 0.50501(15) 0.0243(7) Uani 1 1 d . . . H16 H 0.7147 0.6586 0.4724 0.029 Uiso 1 1 calc R . . C17 C 0.8568(3) 0.6341(2) 0.51853(15) 0.0251(7) Uani 1 1 d . . . H17 H 0.9094 0.5818 0.4977 0.030 Uiso 1 1 calc R . . C18 C 0.7820(2) 0.75276(17) 0.58714(14) 0.0179(6) Uani 1 1 d . . . C19 C 0.9763(2) 0.65379(19) 0.60266(15) 0.0216(6) Uani 1 1 d . . . H19A H 0.9800 0.7056 0.6256 0.026 Uiso 1 1 calc R . . H19B H 1.0434 0.6353 0.5663 0.026 Uiso 1 1 calc R . . C20 C 0.9784(2) 0.57609(19) 0.65728(15) 0.0197(6) Uani 1 1 d . . . C21 C 0.8887(2) 0.58499(19) 0.71246(15) 0.0219(6) Uani 1 1 d . . . H21 H 0.8271 0.6397 0.7148 0.026 Uiso 1 1 calc R . . C22 C 0.8884(2) 0.51519(19) 0.76389(15) 0.0217(6) Uani 1 1 d . . . C23 C 0.9797(2) 0.43484(19) 0.75753(15) 0.0222(6) Uani 1 1 d . . . H23 H 0.9792 0.3859 0.7914 0.027 Uiso 1 1 calc R . . C24 C 1.0706(2) 0.42362(18) 0.70411(15) 0.0199(6) Uani 1 1 d . . . C25 C 1.0692(2) 0.49603(19) 0.65413(14) 0.0189(6) Uani 1 1 d . . . C26 C 0.7927(3) 0.5229(2) 0.82576(17) 0.0298(7) Uani 1 1 d . . . C27 C 0.7071(3) 0.6189(2) 0.82792(19) 0.0365(8) Uani 1 1 d . . . H27A H 0.7459 0.6623 0.8311 0.055 Uiso 1 1 calc R . . H27B H 0.6493 0.6219 0.8692 0.055 Uiso 1 1 calc R . . H27C H 0.6716 0.6337 0.7848 0.055 Uiso 1 1 calc R . . C28 C 0.7303(3) 0.4569(3) 0.8186(2) 0.0454(10) Uani 1 1 d . . . H28A H 0.6973 0.4725 0.7746 0.068 Uiso 1 1 calc R . . H28B H 0.6705 0.4607 0.8588 0.068 Uiso 1 1 calc R . . H28C H 0.7834 0.3952 0.8178 0.068 Uiso 1 1 calc R . . C29 C 0.8422(3) 0.5008(3) 0.89556(17) 0.0456(10) Uani 1 1 d . . . H29A H 0.8959 0.4394 0.8960 0.068 Uiso 1 1 calc R . . H29B H 0.7813 0.5051 0.9352 0.068 Uiso 1 1 calc R . . H29C H 0.8808 0.5439 0.9000 0.068 Uiso 1 1 calc R . . C30 C 1.2447(3) 0.5189(2) 0.61547(18) 0.0308(7) Uani 1 1 d . . . H30A H 1.2119 0.5826 0.6264 0.046 Uiso 1 1 calc R . . H30B H 1.3041 0.5129 0.5748 0.046 Uiso 1 1 calc R . . H30C H 1.2769 0.4828 0.6563 0.046 Uiso 1 1 calc R . . C31 C 1.1688(3) 0.33528(19) 0.69810(15) 0.0248(7) Uani 1 1 d . A . H31A H 1.1581 0.2997 0.6624 0.030 Uiso 1 1 calc R . . H31B H 1.2395 0.3494 0.6813 0.030 Uiso 1 1 calc R . . C32 C 1.1805(2) 0.27861(19) 0.76705(15) 0.0225(6) Uani 1 1 d . . . C33 C 1.1306(3) 0.21107(19) 0.78308(16) 0.0252(7) Uani 1 1 d . A . H33 H 1.0912 0.1999 0.7493 0.030 Uiso 1 1 calc R . . C34 C 1.1364(3) 0.1594(2) 0.84675(16) 0.0268(7) Uani 1 1 d . . . C35 C 1.1946(3) 0.1773(2) 0.89437(17) 0.0367(8) Uani 1 1 d . A . H35 H 1.2005 0.1421 0.9380 0.044 Uiso 1 1 calc R . . C36 C 1.2448(3) 0.2444(3) 0.88149(17) 0.0381(9) Uani 1 1 d . . . C37 C 1.2369(3) 0.2949(2) 0.81738(16) 0.0270(7) Uani 1 1 d . A . C38 C 1.0734(3) 0.0903(2) 0.86623(17) 0.0376(9) Uani 1 1 d . A . C39 C 0.9511(4) 0.1414(3) 0.8941(3) 0.0729(15) Uani 1 1 d U . . H39A H 0.9487 0.1727 0.9358 0.109 Uiso 1 1 calc R A . H39B H 0.9089 0.0987 0.9071 0.109 Uiso 1 1 calc R . . H39C H 0.9173 0.1858 0.8574 0.109 Uiso 1 1 calc R . . C40 C 1.0742(4) 0.0422(3) 0.8011(2) 0.0510(11) Uani 1 1 d U . . H40A H 1.0394 0.0871 0.7650 0.076 Uiso 1 1 calc R A . H40B H 1.0316 -0.0002 0.8146 0.076 Uiso 1 1 calc R . . H40C H 1.1520 0.0092 0.7822 0.076 Uiso 1 1 calc R . . C41 C 1.1254(5) 0.0169(3) 0.9212(2) 0.0663(14) Uani 1 1 d U . . H41A H 1.2051 -0.0128 0.9041 0.099 Uiso 1 1 calc R A . H41B H 1.0858 -0.0280 0.9292 0.099 Uiso 1 1 calc R . . H41C H 1.1185 0.0442 0.9656 0.099 Uiso 1 1 calc R . . C42 C 1.2301(6) 0.4402(4) 0.8297(4) 0.0484(17) Uani 0.60 1 d PD A 1 H42A H 1.2082 0.4303 0.8806 0.073 Uiso 0.60 1 calc PR A 1 H42B H 1.1625 0.4694 0.8071 0.073 Uiso 0.60 1 calc PR A 1 H42C H 1.2777 0.4791 0.8218 0.073 Uiso 0.60 1 calc PR A 1 C42' C 1.3976(6) 0.3501(6) 0.7817(5) 0.042(2) Uani 0.40 1 d PD A 2 H42D H 1.4088 0.4092 0.7707 0.063 Uiso 0.40 1 calc PR A 2 H42E H 1.4240 0.3152 0.7396 0.063 Uiso 0.40 1 calc PR A 2 H42F H 1.4403 0.3175 0.8198 0.063 Uiso 0.40 1 calc PR A 2 C43 C 1.3050(4) 0.2644(4) 0.9364(2) 0.0794(17) Uani 1 1 d U . . H43A H 1.2992 0.3291 0.9307 0.095 Uiso 1 1 calc R . . H43B H 1.3858 0.2283 0.9282 0.095 Uiso 1 1 calc R . . C44 C 0.7448(4) 0.7575(3) 0.98818(19) 0.0543(12) Uani 1 1 d . . . C45 C 0.6791(3) 0.8188(3) 0.94247(17) 0.0405(9) Uani 1 1 d . . . C46 C 0.7278(3) 0.8417(2) 0.87523(16) 0.0309(8) Uani 1 1 d . . . C47 C 0.8431(3) 0.8038(2) 0.85512(17) 0.0343(8) Uani 1 1 d . . . H47 H 0.8761 0.8205 0.8098 0.041 Uiso 1 1 calc R . . C48 C 0.9117(3) 0.7417(3) 0.90004(18) 0.0422(9) Uani 1 1 d . . . C49 C 0.8592(4) 0.7197(3) 0.96565(19) 0.0530(12) Uani 1 1 d . . . H49 H 0.9038 0.6766 0.9967 0.064 Uiso 1 1 calc R . . C50 C 1.0380(3) 0.7061(3) 0.8770(2) 0.0511(11) Uani 1 1 d . . . C51 C 1.0661(3) 0.6716(3) 0.8026(2) 0.0498(10) Uani 1 1 d . . . H51A H 1.1480 0.6500 0.7891 0.075 Uiso 1 1 calc R . . H51B H 1.0323 0.7209 0.7690 0.075 Uiso 1 1 calc R . . H51C H 1.0361 0.6220 0.8021 0.075 Uiso 1 1 calc R . . C52 C 1.0978(4) 0.6301(4) 0.9274(3) 0.0849(17) Uani 1 1 d . . . H52A H 1.0825 0.6517 0.9750 0.127 Uiso 1 1 calc R . . H52B H 1.1791 0.6110 0.9114 0.127 Uiso 1 1 calc R . . H52C H 1.0703 0.5788 0.9282 0.127 Uiso 1 1 calc R . . C53 C 1.0845(4) 0.7859(3) 0.8759(2) 0.0612(12) Uani 1 1 d . . . H53A H 1.0649 0.8102 0.9227 0.092 Uiso 1 1 calc R . . H53B H 1.0514 0.8335 0.8409 0.092 Uiso 1 1 calc R . . H53C H 1.1666 0.7644 0.8634 0.092 Uiso 1 1 calc R . . C54 C 0.4908(6) 0.8125(5) 0.9484(4) 0.0411(17) Uani 0.50 1 d PD . . H54A H 0.5077 0.7530 0.9742 0.062 Uiso 0.50 1 calc PR . . H54B H 0.5012 0.8049 0.8977 0.062 Uiso 0.50 1 calc PR . . H54C H 0.4126 0.8487 0.9639 0.062 Uiso 0.50 1 calc PR . . C54' C 0.5458(7) 0.9248(6) 1.0051(4) 0.061(3) Uani 0.50 1 d PD . . H54D H 0.5808 0.9001 1.0478 0.092 Uiso 0.50 1 calc PR . . H54E H 0.4646 0.9533 1.0183 0.092 Uiso 0.50 1 calc PR . . H54F H 0.5787 0.9699 0.9802 0.092 Uiso 0.50 1 calc PR . . C55 C 0.6536(3) 0.9045(2) 0.82482(16) 0.0310(8) Uani 1 1 d . . . H55A H 0.6367 0.8680 0.7924 0.037 Uiso 1 1 calc R . . H55B H 0.5814 0.9388 0.8521 0.037 Uiso 1 1 calc R . . C57 C 0.7109(3) 1.0452(2) 0.80796(18) 0.0391(9) Uani 1 1 d . . . H57 H 0.6819 1.0662 0.8539 0.047 Uiso 1 1 calc R . . C58 C 0.7651(3) 1.0840(2) 0.75587(18) 0.0367(9) Uani 1 1 d . . . H58 H 0.7821 1.1381 0.7571 0.044 Uiso 1 1 calc R . . C59 C 0.7546(2) 0.95817(19) 0.71546(15) 0.0207(6) Uani 1 1 d . . . C60 C 0.8497(3) 1.05446(19) 0.63036(16) 0.0241(7) Uani 1 1 d . . . H60A H 0.9049 1.0828 0.6384 0.029 Uiso 1 1 calc R . . H60B H 0.7934 1.0998 0.6039 0.029 Uiso 1 1 calc R . . C61 C 0.9105(2) 0.97424(18) 0.58563(15) 0.0191(6) Uani 1 1 d . . . C62 C 0.8691(2) 0.96442(19) 0.52475(15) 0.0210(6) Uani 1 1 d . . . C63 C 0.7686(3) 1.0258(2) 0.50145(17) 0.0285(7) Uani 1 1 d . . . H63 H 0.7275 1.0776 0.5271 0.034 Uiso 1 1 calc R . . C64 C 0.7307(3) 1.0119(2) 0.44372(18) 0.0381(8) Uani 1 1 d . . . H64 H 0.6640 1.0544 0.4294 0.046 Uiso 1 1 calc R . . C65 C 0.7884(3) 0.9352(3) 0.40422(18) 0.0386(8) Uani 1 1 d . . . H65 H 0.7592 0.9254 0.3648 0.046 Uiso 1 1 calc R . . C66 C 0.8863(3) 0.8755(2) 0.42307(16) 0.0312(7) Uani 1 1 d . . . H66 H 0.9255 0.8247 0.3959 0.037 Uiso 1 1 calc R . . C67 C 0.9307(2) 0.88781(19) 0.48272(15) 0.0217(6) Uani 1 1 d . . . C68 C 1.0310(2) 0.82820(19) 0.50159(15) 0.0221(6) Uani 1 1 d . . . H68 H 1.0723 0.7794 0.4728 0.027 Uiso 1 1 calc R . . C69 C 1.0734(2) 0.83730(18) 0.56132(15) 0.0205(6) Uani 1 1 d . . . C70 C 1.1755(2) 0.77446(19) 0.58073(17) 0.0257(7) Uani 1 1 d . . . H70 H 1.2175 0.7263 0.5514 0.031 Uiso 1 1 calc R . . C71 C 1.2139(3) 0.7823(2) 0.64079(18) 0.0326(8) Uani 1 1 d . . . H71 H 1.2817 0.7394 0.6534 0.039 Uiso 1 1 calc R . . C72 C 1.1529(3) 0.8542(2) 0.68413(17) 0.0314(7) Uani 1 1 d . . . H72 H 1.1804 0.8593 0.7258 0.038 Uiso 1 1 calc R . . C73 C 1.0550(3) 0.9167(2) 0.66730(16) 0.0268(7) Uani 1 1 d . . . H73 H 1.0158 0.9646 0.6973 0.032 Uiso 1 1 calc R . . C74 C 1.0109(2) 0.91103(18) 0.60522(15) 0.0201(6) Uani 1 1 d . . . N6 N 0.1235(3) 0.7376(2) 0.30753(19) 0.0530(9) Uani 1 1 d U . . C77 C 0.1495(3) 0.6702(3) 0.3396(2) 0.0406(9) Uani 1 1 d U . . C78 C 0.1815(4) 0.5844(3) 0.3809(2) 0.0514(10) Uani 1 1 d . . . H78A H 0.1520 0.5940 0.4308 0.077 Uiso 1 1 d R . . H78B H 0.2638 0.5586 0.3754 0.077 Uiso 1 1 d R . . H78C H 0.1502 0.5426 0.3643 0.077 Uiso 1 1 d R . . N5 N 0.6463(7) 0.2340(6) 0.9041(4) 0.073(2) Uani 0.50 1 d PDU B 3 C75 C 0.6147(8) 0.2699(6) 0.8522(5) 0.066(2) Uani 0.50 1 d PDU B 3 C76 C 0.5658(6) 0.3149(6) 0.7895(4) 0.0487(19) Uani 0.50 1 d PDU B 3 N5' N 0.5871(10) 0.3991(10) 1.0163(7) 0.090(4) Uani 0.35 1 d PDU C 4 C75' C 0.5118(11) 0.4540(10) 0.9945(7) 0.091(4) Uani 0.35 1 d PDU . 4 C76' C 0.4284(11) 0.4800(10) 0.9482(7) 0.077(4) Uani 0.35 1 d PDU . 4 N7 N 0.585(2) 0.3085(16) 0.9885(13) 0.069(6) Uani 0.15 1 d PDU D 5 C79 C 0.538(2) 0.3707(19) 0.9560(14) 0.067(5) Uani 0.15 1 d PDU D 5 C80 C 0.468(2) 0.4132(18) 0.9010(14) 0.057(6) Uani 0.15 1 d PDU D 5 F1 F 0.5945(3) 0.2397(2) 0.5275(2) 0.0433(12) Uani 0.852(6) 1 d PDU E 6 F2 F 0.4429(2) 0.3004(2) 0.6066(2) 0.0497(9) Uani 0.852(6) 1 d PDU E 6 F3 F 0.6147(4) 0.2477(2) 0.63946(18) 0.0701(12) Uani 0.852(6) 1 d PDU E 6 F4 F 0.6729(3) 0.3396(3) 0.5523(3) 0.0819(15) Uani 0.852(6) 1 d PDU E 6 F5 F 0.5000(5) 0.3888(2) 0.52120(19) 0.0763(13) Uani 0.852(6) 1 d PDU E 6 F6 F 0.5235(4) 0.3982(3) 0.6331(2) 0.0541(14) Uani 0.852(6) 1 d PDU E 6 P1 P 0.55912(17) 0.31960(13) 0.58028(11) 0.0289(5) Uani 0.852(6) 1 d PDU E 6 F1' F 0.5843(16) 0.2407(10) 0.5312(9) 0.043(7) Uani 0.148(6) 1 d PDU E 7 F2' F 0.4823(17) 0.2777(12) 0.6358(10) 0.049(4) Uani 0.148(6) 1 d PDU E 7 F3' F 0.6720(15) 0.2731(12) 0.6096(12) 0.058(4) Uani 0.148(6) 1 d PDU E 7 F4' F 0.620(2) 0.3713(10) 0.5204(9) 0.053(4) Uani 0.148(6) 1 d PDU E 7 F5' F 0.4521(14) 0.3748(13) 0.5436(11) 0.052(4) Uani 0.148(6) 1 d PDU E 7 F6' F 0.5319(16) 0.4017(10) 0.6291(9) 0.041(6) Uani 0.148(6) 1 d PDU E 7 P1' P 0.5583(12) 0.3211(9) 0.5803(7) 0.048(3) Uani 0.148(6) 1 d PDU E 7 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 0.02074(13) 0.01565(12) 0.01870(13) -0.00221(9) -0.00310(9) -0.00518(9) O1 0.0222(11) 0.0227(10) 0.0202(11) -0.0009(8) 0.0025(8) -0.0069(9) O2 0.0638(18) 0.0691(19) 0.0257(13) 0.0005(12) 0.0012(12) -0.0492(16) O3 0.0503(17) 0.087(2) 0.0285(13) -0.0167(14) 0.0108(12) -0.0472(16) N1 0.0224(13) 0.0176(12) 0.0189(13) -0.0016(10) -0.0066(10) -0.0033(10) N2 0.0211(13) 0.0149(11) 0.0191(12) -0.0009(9) -0.0018(10) -0.0045(10) N3 0.0302(15) 0.0323(15) 0.0219(14) -0.0102(11) 0.0037(11) -0.0136(12) N4 0.0255(14) 0.0205(13) 0.0247(14) -0.0082(10) 0.0016(11) -0.0087(11) C1 0.0153(15) 0.0227(15) 0.0342(18) -0.0046(13) -0.0098(13) -0.0007(12) C2 0.0234(17) 0.0237(16) 0.047(2) -0.0035(15) -0.0118(15) -0.0037(13) C3 0.0290(19) 0.0230(17) 0.076(3) -0.0082(18) -0.0155(18) -0.0034(15) C4 0.031(2) 0.0304(19) 0.083(3) -0.025(2) -0.016(2) -0.0014(16) C5 0.0252(18) 0.047(2) 0.051(2) -0.0251(19) -0.0063(16) 0.0007(16) C6 0.0159(15) 0.0371(19) 0.0376(19) -0.0117(15) -0.0066(13) -0.0031(14) C7 0.0203(17) 0.055(2) 0.0323(19) -0.0113(17) -0.0022(14) -0.0071(16) C8 0.0180(16) 0.042(2) 0.0367(19) 0.0050(15) -0.0080(14) -0.0090(14) C9 0.0250(18) 0.054(2) 0.046(2) 0.0147(18) -0.0063(16) -0.0113(17) C10 0.031(2) 0.044(2) 0.073(3) 0.026(2) -0.014(2) -0.0151(18) C11 0.0268(19) 0.0263(18) 0.084(3) 0.0038(19) -0.0131(19) -0.0064(15) C12 0.0212(16) 0.0252(17) 0.055(2) -0.0030(15) -0.0088(15) -0.0055(13) C13 0.0153(15) 0.0246(16) 0.0361(18) -0.0008(13) -0.0087(13) -0.0028(12) C14 0.0163(14) 0.0231(15) 0.0290(17) -0.0017(13) -0.0095(12) -0.0022(12) C15 0.0242(16) 0.0211(15) 0.0280(17) -0.0025(13) -0.0128(13) -0.0014(13) C16 0.0311(17) 0.0223(15) 0.0197(16) -0.0064(12) -0.0037(13) -0.0071(13) C17 0.0318(17) 0.0209(15) 0.0219(16) -0.0056(12) 0.0012(13) -0.0085(13) C18 0.0222(15) 0.0133(13) 0.0169(14) 0.0030(11) -0.0027(11) -0.0056(11) C19 0.0189(15) 0.0174(14) 0.0254(16) 0.0015(12) -0.0028(12) -0.0029(12) C20 0.0209(15) 0.0204(14) 0.0193(15) 0.0008(12) -0.0051(12) -0.0082(12) C21 0.0184(15) 0.0160(14) 0.0291(17) -0.0019(12) -0.0037(12) -0.0022(12) C22 0.0194(15) 0.0224(15) 0.0231(16) -0.0015(12) -0.0025(12) -0.0069(12) C23 0.0277(16) 0.0192(14) 0.0186(15) 0.0040(12) -0.0039(12) -0.0075(13) C24 0.0227(15) 0.0172(14) 0.0187(15) -0.0007(11) -0.0060(12) -0.0037(12) C25 0.0200(15) 0.0200(14) 0.0162(14) -0.0028(11) -0.0023(11) -0.0055(12) C26 0.0253(17) 0.0284(17) 0.0303(18) -0.0007(14) 0.0045(14) -0.0061(14) C27 0.0273(18) 0.0323(18) 0.040(2) -0.0041(15) 0.0121(15) -0.0041(15) C28 0.037(2) 0.039(2) 0.057(2) -0.0069(18) 0.0168(18) -0.0181(17) C29 0.043(2) 0.058(2) 0.0234(18) 0.0039(17) 0.0047(16) -0.0057(19) C30 0.0236(16) 0.0293(17) 0.0384(19) -0.0007(14) 0.0006(14) -0.0100(14) C31 0.0276(16) 0.0205(15) 0.0202(16) 0.0012(12) -0.0016(13) -0.0014(13) C32 0.0234(15) 0.0160(14) 0.0213(16) -0.0020(12) -0.0003(12) 0.0011(12) C33 0.0321(17) 0.0217(15) 0.0206(16) -0.0035(12) -0.0022(13) -0.0070(13) C34 0.0318(17) 0.0236(16) 0.0222(16) -0.0017(13) -0.0007(13) -0.0067(13) C35 0.044(2) 0.050(2) 0.0180(17) 0.0104(15) -0.0030(15) -0.0226(18) C36 0.040(2) 0.063(2) 0.0202(17) 0.0053(16) -0.0052(15) -0.0304(19) C37 0.0285(17) 0.0313(17) 0.0206(16) -0.0029(13) 0.0031(13) -0.0117(14) C38 0.056(2) 0.0374(19) 0.0258(18) -0.0019(15) 0.0011(16) -0.0271(18) C39 0.065(3) 0.067(3) 0.096(4) -0.027(3) 0.029(3) -0.046(3) C40 0.082(3) 0.048(2) 0.040(2) -0.0037(18) -0.006(2) -0.044(2) C41 0.117(4) 0.051(3) 0.049(3) 0.017(2) -0.026(3) -0.051(3) C42 0.053(4) 0.031(3) 0.067(5) 0.000(3) -0.016(3) -0.019(3) C42' 0.045(6) 0.055(6) 0.033(5) 0.003(4) 0.005(4) -0.032(5) C43 0.089(3) 0.158(5) 0.029(2) 0.024(3) -0.019(2) -0.094(4) C44 0.069(3) 0.101(4) 0.024(2) 0.009(2) -0.0124(19) -0.070(3) C45 0.057(2) 0.065(3) 0.0187(17) -0.0059(17) -0.0016(16) -0.045(2) C46 0.0392(19) 0.044(2) 0.0195(16) -0.0076(14) 0.0003(14) -0.0272(17) C47 0.043(2) 0.051(2) 0.0183(16) 0.0021(15) -0.0053(14) -0.0286(18) C48 0.049(2) 0.065(3) 0.0291(19) 0.0099(17) -0.0183(16) -0.037(2) C49 0.069(3) 0.087(3) 0.028(2) 0.024(2) -0.0300(19) -0.056(3) C50 0.047(2) 0.077(3) 0.041(2) 0.019(2) -0.0230(18) -0.035(2) C51 0.037(2) 0.055(2) 0.058(3) 0.007(2) -0.0166(19) -0.0145(19) C52 0.070(3) 0.110(5) 0.076(4) 0.040(3) -0.039(3) -0.032(3) C53 0.052(3) 0.089(3) 0.058(3) -0.003(2) -0.012(2) -0.042(3) C54 0.028(4) 0.055(5) 0.041(4) -0.001(4) -0.002(3) -0.016(3) C54' 0.058(6) 0.070(6) 0.056(5) -0.031(5) 0.022(4) -0.027(5) C55 0.0317(18) 0.044(2) 0.0230(17) -0.0065(14) 0.0061(14) -0.0233(16) C57 0.049(2) 0.044(2) 0.0293(19) -0.0199(16) 0.0117(16) -0.0246(18) C58 0.046(2) 0.0332(18) 0.0351(19) -0.0198(16) 0.0079(16) -0.0195(17) C59 0.0180(15) 0.0218(15) 0.0218(15) -0.0038(12) -0.0018(12) -0.0052(12) C60 0.0245(16) 0.0183(14) 0.0268(17) -0.0014(12) 0.0009(13) -0.0058(12) C61 0.0202(15) 0.0165(14) 0.0211(15) 0.0008(11) 0.0007(12) -0.0090(12) C62 0.0200(15) 0.0203(14) 0.0221(16) 0.0048(12) -0.0009(12) -0.0087(12) C63 0.0232(16) 0.0283(17) 0.0311(18) 0.0036(14) -0.0031(13) -0.0067(13) C64 0.0254(18) 0.048(2) 0.038(2) 0.0119(17) -0.0120(15) -0.0102(16) C65 0.041(2) 0.056(2) 0.0259(18) 0.0051(16) -0.0141(16) -0.0239(19) C66 0.039(2) 0.0361(18) 0.0218(17) -0.0021(14) -0.0009(14) -0.0183(16) C67 0.0269(16) 0.0222(15) 0.0162(15) 0.0041(12) -0.0001(12) -0.0114(13) C68 0.0277(16) 0.0171(14) 0.0197(15) -0.0018(12) 0.0043(12) -0.0084(12) C69 0.0215(15) 0.0172(14) 0.0210(15) 0.0027(11) 0.0022(12) -0.0081(12) C70 0.0199(15) 0.0182(15) 0.0348(18) 0.0016(13) 0.0004(13) -0.0041(12) C71 0.0207(16) 0.0283(17) 0.045(2) 0.0088(15) -0.0098(15) -0.0043(14) C72 0.0277(17) 0.0405(19) 0.0297(18) 0.0033(15) -0.0106(14) -0.0146(15) C73 0.0270(17) 0.0297(17) 0.0252(17) -0.0033(13) -0.0018(13) -0.0114(14) C74 0.0214(15) 0.0181(14) 0.0217(15) 0.0025(11) -0.0019(12) -0.0094(12) N6 0.058(2) 0.044(2) 0.063(2) -0.0130(18) -0.0126(18) -0.0200(17) C77 0.039(2) 0.047(2) 0.043(2) -0.0180(19) -0.0022(17) -0.0208(18) C78 0.065(3) 0.053(3) 0.049(2) -0.007(2) -0.012(2) -0.032(2) N5 0.073(5) 0.075(5) 0.077(5) -0.011(4) -0.006(4) -0.031(4) C75 0.057(5) 0.061(5) 0.081(6) -0.023(5) 0.016(4) -0.027(4) C76 0.035(4) 0.065(5) 0.045(4) -0.005(4) -0.006(3) -0.015(4) N5' 0.076(6) 0.112(7) 0.083(6) 0.011(6) 0.004(5) -0.045(6) C75' 0.066(6) 0.104(6) 0.077(6) 0.026(6) 0.031(5) -0.023(5) C76' 0.060(6) 0.092(7) 0.073(6) -0.008(6) 0.032(5) -0.035(5) N7 0.070(9) 0.079(9) 0.071(9) -0.011(7) -0.003(7) -0.042(7) C79 0.053(7) 0.084(7) 0.064(7) 0.008(6) 0.009(6) -0.035(6) C80 0.047(8) 0.066(9) 0.071(9) -0.004(7) 0.004(7) -0.043(7) F1 0.0330(18) 0.0432(19) 0.058(2) -0.0297(17) 0.0021(16) -0.0130(15) F2 0.0304(15) 0.0579(19) 0.060(2) -0.0232(16) 0.0043(13) -0.0128(14) F3 0.079(3) 0.0536(19) 0.063(2) -0.0116(16) -0.0426(19) 0.0166(17) F4 0.066(2) 0.114(3) 0.094(3) -0.067(3) 0.033(2) -0.066(2) F5 0.126(4) 0.0464(18) 0.051(2) 0.0107(15) -0.023(2) -0.020(2) F6 0.064(2) 0.043(2) 0.056(2) -0.0300(18) 0.0002(18) -0.0136(17) P1 0.0269(8) 0.0258(8) 0.0355(8) -0.0122(7) -0.0019(7) -0.0082(7) F1' 0.038(9) 0.042(9) 0.050(9) -0.014(7) -0.009(7) -0.009(7) F2' 0.056(7) 0.040(6) 0.059(7) -0.009(5) 0.004(6) -0.030(5) F3' 0.059(7) 0.047(6) 0.073(7) -0.019(6) -0.030(6) -0.007(6) F4' 0.071(7) 0.039(6) 0.050(7) -0.008(5) 0.005(6) -0.024(6) F5' 0.045(7) 0.049(7) 0.059(7) -0.025(6) -0.027(6) 0.006(5) F6' 0.048(8) 0.036(8) 0.045(9) -0.011(7) 0.007(7) -0.026(6) P1' 0.049(5) 0.044(5) 0.052(5) -0.014(5) -0.005(5) -0.012(4) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Ag1 C59 2.090(3) . ? Ag1 C18 2.093(3) . ? O1 C25 1.395(3) . ? O1 C30 1.443(4) . ? O2 C42 1.318(6) . ? O2 C42' 1.358(7) . ? O2 C37 1.381(4) . ? O3 C54' 1.358(6) . ? O3 C45 1.385(5) . ? O3 C54 1.417(6) . ? N1 C18 1.356(4) . ? N1 C16 1.387(4) . ? N1 C15 1.477(4) . ? N2 C18 1.351(4) . ? N2 C17 1.385(4) . ? N2 C19 1.462(4) . ? N3 C59 1.351(4) . ? N3 C57 1.382(4) . ? N3 C55 1.465(4) . ? N4 C59 1.356(4) . ? N4 C58 1.383(4) . ? N4 C60 1.477(4) . ? C1 C14 1.411(4) . ? C1 C2 1.429(4) . ? C1 C6 1.442(4) . ? C2 C3 1.362(4) . ? C2 H2 0.9500 . ? C3 C4 1.401(6) . ? C3 H3 0.9500 . ? C4 C5 1.351(6) . ? C4 H4 0.9500 . ? C5 C6 1.429(5) . ? C5 H5 0.9500 . ? C6 C7 1.390(5) . ? C7 C8 1.392(5) . ? C7 H7 0.9500 . ? C8 C9 1.426(5) . ? C8 C13 1.438(4) . ? C9 C10 1.355(5) . ? C9 H9 0.9500 . ? C10 C11 1.416(6) . ? C10 H10 0.9500 . ? C11 C12 1.369(5) . ? C11 H11 0.9500 . ? C12 C13 1.428(4) . ? C12 H12 0.9500 . ? C13 C14 1.418(4) . ? C14 C15 1.511(4) . ? C15 H15A 0.9900 . ? C15 H15B 0.9900 . ? C16 C17 1.339(4) . ? C16 H16 0.9500 . ? C17 H17 0.9500 . ? C19 C20 1.513(4) . ? C19 H19A 0.9900 . ? C19 H19B 0.9900 . ? C20 C25 1.395(4) . ? C20 C21 1.401(4) . ? C21 C22 1.391(4) . ? C21 H21 0.9500 . ? C22 C23 1.403(4) . ? C22 C26 1.534(4) . ? C23 C24 1.388(4) . ? C23 H23 0.9500 . ? C24 C25 1.400(4) . ? C24 C31 1.527(4) . ? C26 C28 1.534(5) . ? C26 C29 1.537(5) . ? C26 C27 1.539(4) . ? C27 H27A 0.9800 . ? C27 H27B 0.9800 . ? C27 H27C 0.9800 . ? C28 H28A 0.9800 . ? C28 H28B 0.9800 . ? C28 H28C 0.9800 . ? C29 H29A 0.9800 . ? C29 H29B 0.9800 . ? C29 H29C 0.9800 . ? C30 H30A 0.9800 . ? C30 H30B 0.9800 . ? C30 H30C 0.9800 . ? C31 C32 1.511(4) . ? C31 H31A 0.9900 . ? C31 H31B 0.9900 . ? C32 C33 1.392(4) . ? C32 C37 1.393(4) . ? C33 C34 1.388(4) . ? C33 H33 0.9500 . ? C34 C35 1.380(5) . ? C34 C38 1.534(4) . ? C35 C36 1.385(5) . ? C35 H35 0.9500 . ? C36 C37 1.388(5) . ? C36 C43 1.524(5) . ? C38 C39 1.528(6) . ? C38 C41 1.529(5) . ? C38 C40 1.536(5) . ? C39 H39A 0.9800 . ? C39 H39B 0.9800 . ? C39 H39C 0.9800 . ? C40 H40A 0.9800 . ? C40 H40B 0.9800 . ? C40 H40C 0.9800 . ? C41 H41A 0.9800 . ? C41 H41B 0.9800 . ? C41 H41C 0.9800 . ? C42 H42A 0.9800 . ? C42 H42B 0.9800 . ? C42 H42C 0.9800 . ? C42' H42D 0.9800 . ? C42' H42E 0.9800 . ? C42' H42F 0.9800 . ? C43 C44 1.531(5) 2_767 ? C43 H43A 0.9900 . ? C43 H43B 0.9900 . ? C44 C45 1.386(6) . ? C44 C49 1.389(6) . ? C44 C43 1.531(5) 2_767 ? C45 C46 1.398(4) . ? C46 C47 1.391(5) . ? C46 C55 1.509(5) . ? C47 C48 1.398(5) . ? C47 H47 0.9500 . ? C48 C49 1.388(5) . ? C48 C50 1.519(6) . ? C49 H49 0.9500 . ? C50 C52 1.525(6) . ? C50 C51 1.534(6) . ? C50 C53 1.554(6) . ? C51 H51A 0.9800 . ? C51 H51B 0.9800 . ? C51 H51C 0.9800 . ? C52 H52A 0.9800 . ? C52 H52B 0.9800 . ? C52 H52C 0.9800 . ? C53 H53A 0.9800 . ? C53 H53B 0.9800 . ? C53 H53C 0.9800 . ? C54 H54A 0.9800 . ? C54 H54B 0.9800 . ? C54 H54C 0.9800 . ? C54' H54D 0.9800 . ? C54' H54E 0.9800 . ? C54' H54F 0.9800 . ? C55 H55A 0.9900 . ? C55 H55B 0.9900 . ? C57 C58 1.325(5) . ? C57 H57 0.9500 . ? C58 H58 0.9500 . ? C60 C61 1.518(4) . ? C60 H60A 0.9900 . ? C60 H60B 0.9900 . ? C61 C62 1.409(4) . ? C61 C74 1.412(4) . ? C62 C63 1.428(4) . ? C62 C67 1.449(4) . ? C63 C64 1.353(5) . ? C63 H63 0.9500 . ? C64 C65 1.415(5) . ? C64 H64 0.9500 . ? C65 C66 1.363(5) . ? C65 H65 0.9500 . ? C66 C67 1.424(4) . ? C66 H66 0.9500 . ? C67 C68 1.386(4) . ? C68 C69 1.393(4) . ? C68 H68 0.9500 . ? C69 C70 1.424(4) . ? C69 C74 1.440(4) . ? C70 C71 1.365(5) . ? C70 H70 0.9500 . ? C71 C72 1.411(5) . ? C71 H71 0.9500 . ? C72 C73 1.367(4) . ? C72 H72 0.9500 . ? C73 C74 1.430(4) . ? C73 H73 0.9500 . ? N6 C77 1.139(5) . ? C77 C78 1.455(6) . ? C78 H78A 0.9801 . ? C78 H78B 0.9800 . ? C78 H78C 0.9799 . ? N5 C75 1.155(8) . ? C75 C76 1.452(8) . ? N5' C75' 1.157(9) . ? C75' C75' 1.41(3) 2_667 ? C75' C76' 1.429(9) . ? C75' C76' 1.99(3) 2_667 ? C76' C75' 1.99(3) 2_667 ? N7 C79 1.142(10) . ? C79 C80 1.456(10) . ? F1 P1 1.606(3) . ? F2 P1 1.595(3) . ? F3 P1 1.587(3) . ? F4 P1 1.577(3) . ? F5 P1 1.582(3) . ? F6 P1 1.592(3) . ? F1' P1' 1.580(9) . ? F2' P1' 1.569(9) . ? F3' P1' 1.560(9) . ? F4' P1' 1.567(9) . ? F5' P1' 1.570(9) . ? F6' P1' 1.578(9) . ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag C59 Ag1 C18 179.22(10) . . ? C25 O1 C30 112.7(2) . . ? C42 O2 C42' 113.7(5) . . ? C42 O2 C37 116.7(4) . . ? C42' O2 C37 126.5(5) . . ? C54' O3 C45 109.0(4) . . ? C54' O3 C54 130.5(5) . . ? C45 O3 C54 119.1(4) . . ? C18 N1 C16 111.1(2) . . ? C18 N1 C15 124.9(2) . . ? C16 N1 C15 124.0(2) . . ? C18 N2 C17 111.2(2) . . ? C18 N2 C19 124.5(2) . . ? C17 N2 C19 124.0(2) . . ? C59 N3 C57 111.2(3) . . ? C59 N3 C55 124.0(2) . . ? C57 N3 C55 124.8(2) . . ? C59 N4 C58 111.4(3) . . ? C59 N4 C60 126.6(2) . . ? C58 N4 C60 121.9(2) . . ? C14 C1 C2 123.7(3) . . ? C14 C1 C6 119.5(3) . . ? C2 C1 C6 116.8(3) . . ? C3 C2 C1 122.1(3) . . ? C3 C2 H2 118.9 . . ? C1 C2 H2 118.9 . . ? C2 C3 C4 120.6(4) . . ? C2 C3 H3 119.7 . . ? C4 C3 H3 119.7 . . ? C5 C4 C3 120.0(3) . . ? C5 C4 H4 120.0 . . ? C3 C4 H4 120.0 . . ? C4 C5 C6 121.9(3) . . ? C4 C5 H5 119.1 . . ? C6 C5 H5 119.1 . . ? C7 C6 C5 122.4(3) . . ? C7 C6 C1 119.0(3) . . ? C5 C6 C1 118.6(3) . . ? C6 C7 C8 122.5(3) . . ? C6 C7 H7 118.7 . . ? C8 C7 H7 118.7 . . ? C7 C8 C9 121.6(3) . . ? C7 C8 C13 119.2(3) . . ? C9 C8 C13 119.1(3) . . ? C10 C9 C8 121.1(4) . . ? C10 C9 H9 119.5 . . ? C8 C9 H9 119.5 . . ? C9 C10 C11 120.4(3) . . ? C9 C10 H10 119.8 . . ? C11 C10 H10 119.8 . . ? C12 C11 C10 120.5(3) . . ? C12 C11 H11 119.8 . . ? C10 C11 H11 119.8 . . ? C11 C12 C13 121.2(3) . . ? C11 C12 H12 119.4 . . ? C13 C12 H12 119.4 . . ? C14 C13 C12 123.1(3) . . ? C14 C13 C8 119.2(3) . . ? C12 C13 C8 117.7(3) . . ? C1 C14 C13 120.6(3) . . ? C1 C14 C15 120.8(3) . . ? C13 C14 C15 118.6(3) . . ? N1 C15 C14 112.8(2) . . ? N1 C15 H15A 109.0 . . ? C14 C15 H15A 109.0 . . ? N1 C15 H15B 109.0 . . ? C14 C15 H15B 109.0 . . ? H15A C15 H15B 107.8 . . ? C17 C16 N1 106.5(3) . . ? C17 C16 H16 126.7 . . ? N1 C16 H16 126.7 . . ? C16 C17 N2 106.9(3) . . ? C16 C17 H17 126.5 . . ? N2 C17 H17 126.5 . . ? N2 C18 N1 104.3(2) . . ? N2 C18 Ag1 127.5(2) . . ? N1 C18 Ag1 127.8(2) . . ? N2 C19 C20 111.9(2) . . ? N2 C19 H19A 109.2 . . ? C20 C19 H19A 109.2 . . ? N2 C19 H19B 109.2 . . ? C20 C19 H19B 109.2 . . ? H19A C19 H19B 107.9 . . ? C25 C20 C21 119.4(3) . . ? C25 C20 C19 120.9(2) . . ? C21 C20 C19 119.6(3) . . ? C22 C21 C20 121.2(3) . . ? C22 C21 H21 119.4 . . ? C20 C21 H21 119.4 . . ? C21 C22 C23 117.6(3) . . ? C21 C22 C26 122.7(3) . . ? C23 C22 C26 119.7(3) . . ? C24 C23 C22 123.0(3) . . ? C24 C23 H23 118.5 . . ? C22 C23 H23 118.5 . . ? C23 C24 C25 117.8(3) . . ? C23 C24 C31 122.1(3) . . ? C25 C24 C31 120.2(2) . . ? O1 C25 C20 119.3(2) . . ? O1 C25 C24 119.6(2) . . ? C20 C25 C24 121.0(2) . . ? C22 C26 C28 109.5(3) . . ? C22 C26 C29 109.3(3) . . ? C28 C26 C29 110.0(3) . . ? C22 C26 C27 111.9(3) . . ? C28 C26 C27 108.3(3) . . ? C29 C26 C27 107.8(3) . . ? C26 C27 H27A 109.5 . . ? C26 C27 H27B 109.5 . . ? H27A C27 H27B 109.5 . . ? C26 C27 H27C 109.5 . . ? H27A C27 H27C 109.5 . . ? H27B C27 H27C 109.5 . . ? C26 C28 H28A 109.5 . . ? C26 C28 H28B 109.5 . . ? H28A C28 H28B 109.5 . . ? C26 C28 H28C 109.5 . . ? H28A C28 H28C 109.5 . . ? H28B C28 H28C 109.5 . . ? C26 C29 H29A 109.5 . . ? C26 C29 H29B 109.5 . . ? H29A C29 H29B 109.5 . . ? C26 C29 H29C 109.5 . . ? H29A C29 H29C 109.5 . . ? H29B C29 H29C 109.5 . . ? O1 C30 H30A 109.5 . . ? O1 C30 H30B 109.5 . . ? H30A C30 H30B 109.5 . . ? O1 C30 H30C 109.5 . . ? H30A C30 H30C 109.5 . . ? H30B C30 H30C 109.5 . . ? C32 C31 C24 113.2(2) . . ? C32 C31 H31A 108.9 . . ? C24 C31 H31A 108.9 . . ? C32 C31 H31B 108.9 . . ? C24 C31 H31B 108.9 . . ? H31A C31 H31B 107.8 . . ? C33 C32 C37 118.3(3) . . ? C33 C32 C31 120.4(3) . . ? C37 C32 C31 121.2(3) . . ? C34 C33 C32 122.2(3) . . ? C34 C33 H33 118.9 . . ? C32 C33 H33 118.9 . . ? C35 C34 C33 117.3(3) . . ? C35 C34 C38 120.9(3) . . ? C33 C34 C38 121.7(3) . . ? C34 C35 C36 123.0(3) . . ? C34 C35 H35 118.5 . . ? C36 C35 H35 118.5 . . ? C35 C36 C37 118.2(3) . . ? C35 C36 C43 121.5(3) . . ? C37 C36 C43 120.3(3) . . ? O2 C37 C36 119.8(3) . . ? O2 C37 C32 119.1(3) . . ? C36 C37 C32 121.1(3) . . ? C39 C38 C41 110.2(4) . . ? C39 C38 C34 107.8(3) . . ? C41 C38 C34 112.6(3) . . ? C39 C38 C40 108.1(3) . . ? C41 C38 C40 107.0(3) . . ? C34 C38 C40 111.0(3) . . ? C38 C39 H39A 109.5 . . ? C38 C39 H39B 109.5 . . ? H39A C39 H39B 109.5 . . ? C38 C39 H39C 109.5 . . ? H39A C39 H39C 109.5 . . ? H39B C39 H39C 109.5 . . ? C38 C40 H40A 109.5 . . ? C38 C40 H40B 109.5 . . ? H40A C40 H40B 109.5 . . ? C38 C40 H40C 109.5 . . ? H40A C40 H40C 109.5 . . ? H40B C40 H40C 109.5 . . ? C38 C41 H41A 109.5 . . ? C38 C41 H41B 109.5 . . ? H41A C41 H41B 109.5 . . ? C38 C41 H41C 109.5 . . ? H41A C41 H41C 109.5 . . ? H41B C41 H41C 109.5 . . ? O2 C42 H42A 109.5 . . ? O2 C42 H42B 109.5 . . ? O2 C42 H42C 109.5 . . ? O2 C42' H42D 109.5 . . ? O2 C42' H42E 109.5 . . ? H42D C42' H42E 109.5 . . ? O2 C42' H42F 109.5 . . ? H42D C42' H42F 109.5 . . ? H42E C42' H42F 109.5 . . ? C36 C43 C44 112.0(3) . 2_767 ? C36 C43 H43A 109.2 . . ? C44 C43 H43A 109.2 2_767 . ? C36 C43 H43B 109.2 . . ? C44 C43 H43B 109.2 2_767 . ? H43A C43 H43B 107.9 . . ? C45 C44 C49 118.6(3) . . ? C45 C44 C43 121.3(4) . 2_767 ? C49 C44 C43 120.0(4) . 2_767 ? O3 C45 C44 120.5(3) . . ? O3 C45 C46 119.2(4) . . ? C44 C45 C46 120.3(4) . . ? C47 C46 C45 119.4(3) . . ? C47 C46 C55 121.2(3) . . ? C45 C46 C55 119.4(3) . . ? C46 C47 C48 121.6(3) . . ? C46 C47 H47 119.2 . . ? C48 C47 H47 119.2 . . ? C49 C48 C47 116.9(4) . . ? C49 C48 C50 123.6(4) . . ? C47 C48 C50 119.5(3) . . ? C48 C49 C44 123.2(4) . . ? C48 C49 H49 118.4 . . ? C44 C49 H49 118.4 . . ? C48 C50 C52 112.5(4) . . ? C48 C50 C51 111.5(3) . . ? C52 C50 C51 108.5(4) . . ? C48 C50 C53 107.5(4) . . ? C52 C50 C53 108.4(4) . . ? C51 C50 C53 108.4(3) . . ? C50 C51 H51A 109.5 . . ? C50 C51 H51B 109.5 . . ? H51A C51 H51B 109.5 . . ? C50 C51 H51C 109.5 . . ? H51A C51 H51C 109.5 . . ? H51B C51 H51C 109.5 . . ? C50 C52 H52A 109.5 . . ? C50 C52 H52B 109.5 . . ? H52A C52 H52B 109.5 . . ? C50 C52 H52C 109.5 . . ? H52A C52 H52C 109.5 . . ? H52B C52 H52C 109.5 . . ? C50 C53 H53A 109.5 . . ? C50 C53 H53B 109.5 . . ? H53A C53 H53B 109.5 . . ? C50 C53 H53C 109.5 . . ? H53A C53 H53C 109.5 . . ? H53B C53 H53C 109.5 . . ? O3 C54 H54A 109.5 . . ? O3 C54 H54B 109.5 . . ? H54A C54 H54B 109.5 . . ? O3 C54 H54C 109.5 . . ? H54A C54 H54C 109.5 . . ? H54B C54 H54C 109.5 . . ? O3 C54' H54D 109.5 . . ? O3 C54' H54E 109.5 . . ? H54D C54' H54E 109.5 . . ? O3 C54' H54F 109.5 . . ? H54D C54' H54F 109.5 . . ? H54E C54' H54F 109.5 . . ? N3 C55 C46 113.4(3) . . ? N3 C55 H55A 108.9 . . ? C46 C55 H55A 108.9 . . ? N3 C55 H55B 108.9 . . ? C46 C55 H55B 108.9 . . ? H55A C55 H55B 107.7 . . ? C58 C57 N3 107.2(3) . . ? C58 C57 H57 126.4 . . ? N3 C57 H57 126.4 . . ? C57 C58 N4 106.5(3) . . ? C57 C58 H58 126.7 . . ? N4 C58 H58 126.7 . . ? N3 C59 N4 103.7(2) . . ? N3 C59 Ag1 127.4(2) . . ? N4 C59 Ag1 128.9(2) . . ? N4 C60 C61 113.4(2) . . ? N4 C60 H60A 108.9 . . ? C61 C60 H60A 108.9 . . ? N4 C60 H60B 108.9 . . ? C61 C60 H60B 108.9 . . ? H60A C60 H60B 107.7 . . ? C62 C61 C74 120.7(3) . . ? C62 C61 C60 120.6(3) . . ? C74 C61 C60 118.6(3) . . ? C61 C62 C63 123.9(3) . . ? C61 C62 C67 119.0(3) . . ? C63 C62 C67 117.1(3) . . ? C64 C63 C62 121.5(3) . . ? C64 C63 H63 119.2 . . ? C62 C63 H63 119.2 . . ? C63 C64 C65 121.3(3) . . ? C63 C64 H64 119.3 . . ? C65 C64 H64 119.3 . . ? C66 C65 C64 119.6(3) . . ? C66 C65 H65 120.2 . . ? C64 C65 H65 120.2 . . ? C65 C66 C67 121.2(3) . . ? C65 C66 H66 119.4 . . ? C67 C66 H66 119.4 . . ? C68 C67 C66 121.6(3) . . ? C68 C67 C62 119.4(3) . . ? C66 C67 C62 119.1(3) . . ? C67 C68 C69 122.3(3) . . ? C67 C68 H68 118.8 . . ? C69 C68 H68 118.8 . . ? C68 C69 C70 121.6(3) . . ? C68 C69 C74 119.0(3) . . ? C70 C69 C74 119.4(3) . . ? C71 C70 C69 121.0(3) . . ? C71 C70 H70 119.5 . . ? C69 C70 H70 119.5 . . ? C70 C71 C72 119.9(3) . . ? C70 C71 H71 120.0 . . ? C72 C71 H71 120.0 . . ? C73 C72 C71 121.2(3) . . ? C73 C72 H72 119.4 . . ? C71 C72 H72 119.4 . . ? C72 C73 C74 121.0(3) . . ? C72 C73 H73 119.5 . . ? C74 C73 H73 119.5 . . ? C61 C74 C73 122.9(3) . . ? C61 C74 C69 119.6(3) . . ? C73 C74 C69 117.5(3) . . ? N6 C77 C78 179.3(5) . . ? C77 C78 H78A 109.5 . . ? C77 C78 H78B 109.5 . . ? H78A C78 H78B 109.5 . . ? C77 C78 H78C 109.4 . . ? H78A C78 H78C 109.5 . . ? H78B C78 H78C 109.5 . . ? N5 C75 C76 175.3(10) . . ? N5' C75' C75' 121(2) . 2_667 ? N5' C75' C76' 149.3(18) . . ? C75' C75' C76' 89.0(14) 2_667 . ? N5' C75' C76' 75.3(14) . 2_667 ? C75' C75' C76' 45.9(9) 2_667 2_667 ? C76' C75' C76' 134.9(11) . 2_667 ? C75' C76' C75' 45.1(11) . 2_667 ? N7 C79 C80 152(3) . . ? F4 P1 F5 90.3(3) . . ? F4 P1 F3 92.0(3) . . ? F5 P1 F3 177.4(3) . . ? F4 P1 F6 90.20(19) . . ? F5 P1 F6 90.58(19) . . ? F3 P1 F6 90.66(19) . . ? F4 P1 F2 178.5(3) . . ? F5 P1 F2 88.4(2) . . ? F3 P1 F2 89.4(2) . . ? F6 P1 F2 90.35(18) . . ? F4 P1 F1 90.25(17) . . ? F5 P1 F1 89.74(18) . . ? F3 P1 F1 89.01(18) . . ? F6 P1 F1 179.4(2) . . ? F2 P1 F1 89.21(16) . . ? F3' P1' F4' 89.8(13) . . ? F3' P1' F2' 97.9(14) . . ? F4' P1' F2' 172.4(15) . . ? F3' P1' F5' 173.1(15) . . ? F4' P1' F5' 83.4(12) . . ? F2' P1' F5' 89.0(13) . . ? F3' P1' F6' 90.3(6) . . ? F4' P1' F6' 89.9(6) . . ? F2' P1' F6' 90.1(6) . . ? F5' P1' F6' 90.0(6) . . ? F3' P1' F1' 90.0(6) . . ? F4' P1' F1' 90.1(6) . . ? F2' P1' F1' 89.9(6) . . ? F5' P1' F1' 89.8(6) . . ? F6' P1' F1' 179.7(9) . . ? 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 C14 C1 C2 C3 -179.8(3) . . . . ? C6 C1 C2 C3 0.2(5) . . . . ? C1 C2 C3 C4 -0.8(5) . . . . ? C2 C3 C4 C5 0.5(6) . . . . ? C3 C4 C5 C6 0.3(6) . . . . ? C4 C5 C6 C7 178.5(3) . . . . ? C4 C5 C6 C1 -0.8(5) . . . . ? C14 C1 C6 C7 1.2(4) . . . . ? C2 C1 C6 C7 -178.8(3) . . . . ? C14 C1 C6 C5 -179.4(3) . . . . ? C2 C1 C6 C5 0.6(4) . . . . ? C5 C6 C7 C8 -179.6(3) . . . . ? C1 C6 C7 C8 -0.2(5) . . . . ? C6 C7 C8 C9 -179.6(3) . . . . ? C6 C7 C8 C13 -1.5(5) . . . . ? C7 C8 C9 C10 177.5(3) . . . . ? C13 C8 C9 C10 -0.6(5) . . . . ? C8 C9 C10 C11 -0.5(6) . . . . ? C9 C10 C11 C12 1.1(6) . . . . ? C10 C11 C12 C13 -0.6(5) . . . . ? C11 C12 C13 C14 -179.7(3) . . . . ? C11 C12 C13 C8 -0.6(5) . . . . ? C7 C8 C13 C14 2.2(4) . . . . ? C9 C8 C13 C14 -179.6(3) . . . . ? C7 C8 C13 C12 -177.0(3) . . . . ? C9 C8 C13 C12 1.2(4) . . . . ? C2 C1 C14 C13 179.5(3) . . . . ? C6 C1 C14 C13 -0.5(4) . . . . ? C2 C1 C14 C15 -1.6(4) . . . . ? C6 C1 C14 C15 178.3(3) . . . . ? C12 C13 C14 C1 178.0(3) . . . . ? C8 C13 C14 C1 -1.2(4) . . . . ? C12 C13 C14 C15 -0.9(4) . . . . ? C8 C13 C14 C15 180.0(3) . . . . ? C18 N1 C15 C14 -46.6(4) . . . . ? C16 N1 C15 C14 134.1(3) . . . . ? C1 C14 C15 N1 112.4(3) . . . . ? C13 C14 C15 N1 -68.7(3) . . . . ? C18 N1 C16 C17 0.9(3) . . . . ? C15 N1 C16 C17 -179.7(3) . . . . ? N1 C16 C17 N2 -0.7(3) . . . . ? C18 N2 C17 C16 0.3(3) . . . . ? C19 N2 C17 C16 173.9(3) . . . . ? C17 N2 C18 N1 0.3(3) . . . . ? C19 N2 C18 N1 -173.3(2) . . . . ? C17 N2 C18 Ag1 -172.51(19) . . . . ? C19 N2 C18 Ag1 13.9(4) . . . . ? C16 N1 C18 N2 -0.7(3) . . . . ? C15 N1 C18 N2 179.9(2) . . . . ? C16 N1 C18 Ag1 172.0(2) . . . . ? C15 N1 C18 Ag1 -7.3(4) . . . . ? C59 Ag1 C18 N2 17(8) . . . . ? C59 Ag1 C18 N1 -154(8) . . . . ? C18 N2 C19 C20 98.0(3) . . . . ? C17 N2 C19 C20 -74.8(3) . . . . ? N2 C19 C20 C25 125.0(3) . . . . ? N2 C19 C20 C21 -55.9(3) . . . . ? C25 C20 C21 C22 -0.4(4) . . . . ? C19 C20 C21 C22 -179.5(3) . . . . ? C20 C21 C22 C23 -1.5(4) . . . . ? C20 C21 C22 C26 179.0(3) . . . . ? C21 C22 C23 C24 2.2(4) . . . . ? C26 C22 C23 C24 -178.3(3) . . . . ? C22 C23 C24 C25 -0.9(4) . . . . ? C22 C23 C24 C31 -179.7(3) . . . . ? C30 O1 C25 C20 89.1(3) . . . . ? C30 O1 C25 C24 -92.7(3) . . . . ? C21 C20 C25 O1 179.9(2) . . . . ? C19 C20 C25 O1 -1.1(4) . . . . ? C21 C20 C25 C24 1.8(4) . . . . ? C19 C20 C25 C24 -179.2(3) . . . . ? C23 C24 C25 O1 -179.3(2) . . . . ? C31 C24 C25 O1 -0.4(4) . . . . ? C23 C24 C25 C20 -1.1(4) . . . . ? C31 C24 C25 C20 177.7(3) . . . . ? C21 C22 C26 C28 113.7(3) . . . . ? C23 C22 C26 C28 -65.9(4) . . . . ? C21 C22 C26 C29 -125.7(3) . . . . ? C23 C22 C26 C29 54.7(4) . . . . ? C21 C22 C26 C27 -6.4(4) . . . . ? C23 C22 C26 C27 174.0(3) . . . . ? C23 C24 C31 C32 -22.4(4) . . . . ? C25 C24 C31 C32 158.8(3) . . . . ? C24 C31 C32 C33 94.0(3) . . . . ? C24 C31 C32 C37 -83.1(4) . . . . ? C37 C32 C33 C34 -0.7(4) . . . . ? C31 C32 C33 C34 -178.0(3) . . . . ? C32 C33 C34 C35 -0.2(5) . . . . ? C32 C33 C34 C38 175.2(3) . . . . ? C33 C34 C35 C36 0.9(5) . . . . ? C38 C34 C35 C36 -174.5(3) . . . . ? C34 C35 C36 C37 -0.7(6) . . . . ? C34 C35 C36 C43 177.9(4) . . . . ? C42 O2 C37 C36 -80.9(5) . . . . ? C42' O2 C37 C36 77.9(6) . . . . ? C42 O2 C37 C32 99.8(5) . . . . ? C42' O2 C37 C32 -101.4(6) . . . . ? C35 C36 C37 O2 -179.6(3) . . . . ? C43 C36 C37 O2 1.8(6) . . . . ? C35 C36 C37 C32 -0.3(5) . . . . ? C43 C36 C37 C32 -178.9(4) . . . . ? C33 C32 C37 O2 -179.7(3) . . . . ? C31 C32 C37 O2 -2.5(4) . . . . ? C33 C32 C37 C36 1.0(5) . . . . ? C31 C32 C37 C36 178.2(3) . . . . ? C35 C34 C38 C39 94.1(4) . . . . ? C33 C34 C38 C39 -81.1(4) . . . . ? C35 C34 C38 C41 -27.7(5) . . . . ? C33 C34 C38 C41 157.1(3) . . . . ? C35 C34 C38 C40 -147.6(4) . . . . ? C33 C34 C38 C40 37.2(5) . . . . ? C35 C36 C43 C44 -29.1(7) . . . 2_767 ? C37 C36 C43 C44 149.4(4) . . . 2_767 ? C54' O3 C45 C44 79.3(6) . . . . ? C54 O3 C45 C44 -88.9(5) . . . . ? C54' O3 C45 C46 -101.8(5) . . . . ? C54 O3 C45 C46 90.0(5) . . . . ? C49 C44 C45 O3 178.9(3) . . . . ? C43 C44 C45 O3 -4.9(5) 2_767 . . . ? C49 C44 C45 C46 0.0(5) . . . . ? C43 C44 C45 C46 176.2(3) 2_767 . . . ? O3 C45 C46 C47 179.8(3) . . . . ? C44 C45 C46 C47 -1.3(5) . . . . ? O3 C45 C46 C55 -2.4(4) . . . . ? C44 C45 C46 C55 176.5(3) . . . . ? C45 C46 C47 C48 1.3(5) . . . . ? C55 C46 C47 C48 -176.5(3) . . . . ? C46 C47 C48 C49 0.1(5) . . . . ? C46 C47 C48 C50 -176.8(3) . . . . ? C47 C48 C49 C44 -1.4(6) . . . . ? C50 C48 C49 C44 175.3(4) . . . . ? C45 C44 C49 C48 1.4(6) . . . . ? C43 C44 C49 C48 -174.9(4) 2_767 . . . ? C49 C48 C50 C52 11.1(6) . . . . ? C47 C48 C50 C52 -172.2(4) . . . . ? C49 C48 C50 C51 133.2(4) . . . . ? C47 C48 C50 C51 -50.1(5) . . . . ? C49 C48 C50 C53 -108.1(4) . . . . ? C47 C48 C50 C53 68.6(4) . . . . ? C59 N3 C55 C46 100.4(3) . . . . ? C57 N3 C55 C46 -77.0(4) . . . . ? C47 C46 C55 N3 -41.0(4) . . . . ? C45 C46 C55 N3 141.2(3) . . . . ? C59 N3 C57 C58 0.3(4) . . . . ? C55 N3 C57 C58 178.0(3) . . . . ? N3 C57 C58 N4 -0.4(4) . . . . ? C59 N4 C58 C57 0.4(4) . . . . ? C60 N4 C58 C57 177.5(3) . . . . ? C57 N3 C59 N4 -0.1(4) . . . . ? C55 N3 C59 N4 -177.8(3) . . . . ? C57 N3 C59 Ag1 -178.9(2) . . . . ? C55 N3 C59 Ag1 3.4(4) . . . . ? C58 N4 C59 N3 -0.2(3) . . . . ? C60 N4 C59 N3 -177.1(3) . . . . ? C58 N4 C59 Ag1 178.6(2) . . . . ? C60 N4 C59 Ag1 1.7(4) . . . . ? C18 Ag1 C59 N3 -122(8) . . . . ? C18 Ag1 C59 N4 59(8) . . . . ? C59 N4 C60 C61 -25.3(4) . . . . ? C58 N4 C60 C61 158.1(3) . . . . ? N4 C60 C61 C62 108.8(3) . . . . ? N4 C60 C61 C74 -72.8(3) . . . . ? C74 C61 C62 C63 -179.7(3) . . . . ? C60 C61 C62 C63 -1.4(4) . . . . ? C74 C61 C62 C67 0.6(4) . . . . ? C60 C61 C62 C67 178.9(2) . . . . ? C61 C62 C63 C64 -178.0(3) . . . . ? C67 C62 C63 C64 1.8(4) . . . . ? C62 C63 C64 C65 0.7(5) . . . . ? C63 C64 C65 C66 -2.2(5) . . . . ? C64 C65 C66 C67 1.2(5) . . . . ? C65 C66 C67 C68 -179.0(3) . . . . ? C65 C66 C67 C62 1.3(4) . . . . ? C61 C62 C67 C68 -2.7(4) . . . . ? C63 C62 C67 C68 177.5(3) . . . . ? C61 C62 C67 C66 177.1(3) . . . . ? C63 C62 C67 C66 -2.7(4) . . . . ? C66 C67 C68 C69 -177.5(3) . . . . ? C62 C67 C68 C69 2.3(4) . . . . ? C67 C68 C69 C70 178.7(3) . . . . ? C67 C68 C69 C74 0.2(4) . . . . ? C68 C69 C70 C71 -177.6(3) . . . . ? C74 C69 C70 C71 1.0(4) . . . . ? C69 C70 C71 C72 -0.8(5) . . . . ? C70 C71 C72 C73 0.2(5) . . . . ? C71 C72 C73 C74 0.2(5) . . . . ? C62 C61 C74 C73 -178.5(3) . . . . ? C60 C61 C74 C73 3.2(4) . . . . ? C62 C61 C74 C69 1.9(4) . . . . ? C60 C61 C74 C69 -176.4(2) . . . . ? C72 C73 C74 C61 -179.7(3) . . . . ? C72 C73 C74 C69 0.0(4) . . . . ? C68 C69 C74 C61 -2.3(4) . . . . ? C70 C69 C74 C61 179.1(2) . . . . ? C68 C69 C74 C73 178.0(3) . . . . ? C70 C69 C74 C73 -0.6(4) . . . . ? N5' C75' C76' C75' -166(4) . . . 2_667 ? C76' C75' C76' C75' 0.000(2) 2_667 . . 2_667 ? _diffrn_measured_fraction_theta_max 0.997 _diffrn_reflns_theta_full 25.02 _diffrn_measured_fraction_theta_full 0.997 _refine_diff_density_max 0.966 _refine_diff_density_min -0.529 _refine_diff_density_rms 0.075 _database_code_depnum_ccdc_archive 'CCDC 930716'