# Electronic Supplementary Material (ESI) for Chemical Communications # This journal is © The Royal Society of Chemistry 2012 data_global _journal_name_full Chem.Commun. _journal_coden_cambridge 0182 _journal_year ? _journal_volume ? _journal_page_first ? _publ_contact_author_name 'Stuart James' _publ_contact_author_email 'James, Stuart' _publ_author_name S.James data_2006src1214sq _database_code_depnum_ccdc_archive 'CCDC 818383' #TrackingRef '- cc-revised.cif' #There was some highly disordered solvent in the structure. #This was removed from the calculations using the SQUEEZE program, #together with the uncoordinated nitrate anions, which could not #be located. _audit_creation_method SHELXL-97 _chemical_name_systematic ; ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'C212 H276 Ag6 N27 O9 P12 3+,3 N O3 -' _chemical_formula_sum 'C212 H276 Ag6 N30 O18 P12' _chemical_formula_weight 4551.55 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' P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Ag Ag -0.8971 1.1015 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting trigonal _symmetry_space_group_name_H-M 'R -3' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-y, x-y, z' '-x+y, -x, z' 'x+2/3, y+1/3, z+1/3' '-y+2/3, x-y+1/3, z+1/3' '-x+y+2/3, -x+1/3, z+1/3' 'x+1/3, y+2/3, z+2/3' '-y+1/3, x-y+2/3, z+2/3' '-x+y+1/3, -x+2/3, z+2/3' '-x, -y, -z' 'y, -x+y, -z' 'x-y, x, -z' '-x+2/3, -y+1/3, -z+1/3' 'y+2/3, -x+y+1/3, -z+1/3' 'x-y+2/3, x+1/3, -z+1/3' '-x+1/3, -y+2/3, -z+2/3' 'y+1/3, -x+y+2/3, -z+2/3' 'x-y+1/3, x+2/3, -z+2/3' _cell_length_a 30.408(2) _cell_length_b 30.408(2) _cell_length_c 53.007(6) _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 120.00 _cell_volume 42445(7) _cell_formula_units_Z 6 _cell_measurement_temperature 120(2) _cell_measurement_reflns_used 7899 _cell_measurement_theta_min 2.910 _cell_measurement_theta_max 27.485 _exptl_crystal_description Block _exptl_crystal_colour Colourless _exptl_crystal_size_max 0.36 _exptl_crystal_size_mid 0.36 _exptl_crystal_size_min 0.24 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.068 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 14184 _exptl_absorpt_coefficient_mu 0.53 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.834 _exptl_absorpt_correction_T_max 0.885 _exptl_absorpt_process_details 'SADABS V2.10 (Sheldrick, G.M., 2003)' _exptl_special_details ; SADABS was used to perform the Absorption correction Parameter refinement on 30284 reflections reduced R(int) from 0.1100 to 0.0511 Ratio of minimum to maximum apparent transmission: 0.476679 The given Tmin and Tmax were generated using the SHELX SIZE command ; _diffrn_ambient_temperature 120(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'Bruker-Nonius FR591 rotating anode' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'Bruker-Nonius KappaCCD' _diffrn_measurement_method '\f & \w scans' _diffrn_detector_area_resol_mean 9.091 _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 76905 _diffrn_reflns_av_R_equivalents 0.1128 _diffrn_reflns_av_sigmaI/netI 0.1873 _diffrn_reflns_limit_h_min -39 _diffrn_reflns_limit_h_max 39 _diffrn_reflns_limit_k_min -39 _diffrn_reflns_limit_k_max 39 _diffrn_reflns_limit_l_min -63 _diffrn_reflns_limit_l_max 62 _diffrn_reflns_theta_min 2.92 _diffrn_reflns_theta_max 27.48 _reflns_number_total 19094 _reflns_number_gt 7069 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'COLLECT (Hooft, R.W.W., 1998)' _computing_cell_refinement 'DENZO (Otwinowski & Minor, 1997) & COLLECT (Hooft, R.W.W., 1998)' #Although determined using DirAx, the cell is refined in the HKL #package during data reduction _computing_data_reduction 'DENZO (Otwinowski & Minor, 1997) & COLLECT (Hooft, R.W.W., 1998)' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1997a)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997b)' _computing_molecular_graphics 'ORTEP3 for Windows (Farrugia, 1997)' _computing_publication_material 'WinGX (Farrugia, 1999)' _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.2000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment constr _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 19094 _refine_ls_number_parameters 1455 _refine_ls_number_restraints 7152 _refine_ls_R_factor_all 0.2219 _refine_ls_R_factor_gt 0.1219 _refine_ls_wR_factor_ref 0.3760 _refine_ls_wR_factor_gt 0.3425 _refine_ls_goodness_of_fit_ref 1.006 _refine_ls_restrained_S_all 0.918 _refine_ls_shift/su_max 0.001 _refine_ls_shift/su_mean 0.000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group C1 C 0.1830(3) 0.5022(3) -0.02210(19) 0.0786(15) Uani 1 1 d U A . H1A H 0.1512 0.4731 -0.0285 0.094 Uiso 1 1 calc R . . H1B H 0.1764 0.5308 -0.0201 0.094 Uiso 1 1 calc R . . C2 C 0.2420(3) 0.4783(3) -0.0417(2) 0.0824(16) Uani 1 1 d U B . H2A H 0.2121 0.4439 -0.0438 0.099 Uiso 1 1 calc R . . H2B H 0.2554 0.4801 -0.0245 0.099 Uiso 1 1 calc R . . C3 C 0.1986(3) 0.5151(4) -0.0683(2) 0.0820(19) Uani 1 1 d U . . H3A H 0.1801 0.4791 -0.0735 0.098 Uiso 1 1 calc R . . H3B H 0.2265 0.5334 -0.0805 0.098 Uiso 1 1 calc R . . C4 C 0.2227(3) 0.5174(3) -0.0431(2) 0.0793(14) Uani 1 1 d U . . C5 C 0.2669(3) 0.5702(3) -0.03662(19) 0.073(2) Uani 1 1 d U . . H5A H 0.2847 0.5875 -0.0521 0.110 Uiso 1 1 calc R . . H5B H 0.2905 0.5667 -0.0253 0.110 Uiso 1 1 calc R . . H5C H 0.2539 0.5900 -0.0283 0.110 Uiso 1 1 calc R . . C6 C 0.3449(4) 0.6251(4) 0.0845(2) 0.088(2) Uani 1 1 d U A . C7 C 0.3333 0.6667 0.0735(3) 0.084(2) Uani 1 3 d SU . . C8 C 0.3333 0.6667 0.0447(3) 0.081(3) Uani 1 3 d SU . . H8A H 0.3273 0.6337 0.0386 0.122 Uiso 0.33 1 calc PR . . H8B H 0.3663 0.6936 0.0386 0.122 Uiso 0.33 1 calc PR . . H8C H 0.3064 0.6727 0.0386 0.122 Uiso 0.33 1 calc PR . . P1 P 0.19312(9) 0.48480(9) 0.00990(6) 0.0796(7) Uani 1 1 d DU . . P2 P 0.29138(10) 0.48448(11) -0.06446(7) 0.0950(8) Uani 1 1 d DU . . P3 P 0.46027(10) 0.61490(10) -0.07207(6) 0.0827(8) Uani 1 1 d DU . . P4 P 0.29724(11) 0.55696(11) 0.07823(6) 0.0890(8) Uani 1 1 d DU . . Ag1 Ag 0.26921(3) 0.53360(3) 0.035227(16) 0.0800(3) Uani 1 1 d U A . Ag2 Ag 0.37512(3) 0.55475(3) -0.058789(17) 0.0845(3) Uani 1 1 d U A . C11 C 0.1402(10) 0.4802(17) 0.0285(3) 0.0901(19) Uani 0.33(3) 1 d PDU A 1 C12 C 0.1446(9) 0.5228(15) 0.0409(6) 0.089(2) Uani 0.33(3) 1 d PDU A 1 H12 H 0.1757 0.5538 0.0390 0.107 Uiso 0.33(3) 1 calc PR A 1 C13 C 0.1075(9) 0.5242(12) 0.0556(6) 0.088(2) Uani 0.33(3) 1 d PDU A 1 H13 H 0.1137 0.5550 0.0632 0.106 Uiso 0.33(3) 1 calc PR A 1 C14 C 0.0610(8) 0.4795(11) 0.0592(5) 0.088(2) Uani 0.33(3) 1 d PDU A 1 C15 C 0.0552(11) 0.4364(12) 0.0471(6) 0.089(2) Uani 0.33(3) 1 d PDU A 1 H15 H 0.0241 0.4054 0.0491 0.106 Uiso 0.33(3) 1 calc PR A 1 C16 C 0.0932(13) 0.4366(15) 0.0323(5) 0.089(2) Uani 0.33(3) 1 d PDU A 1 H16 H 0.0867 0.4058 0.0244 0.107 Uiso 0.33(3) 1 calc PR A 1 C17 C 0.0373(12) 0.5221(11) 0.0906(9) 0.094(5) Uani 0.33(3) 1 d PDU A 1 H17A H 0.0685 0.5298 0.0996 0.141 Uiso 0.33(3) 1 calc PR A 1 H17B H 0.0099 0.5136 0.1027 0.141 Uiso 0.33(3) 1 calc PR A 1 H17C H 0.0432 0.5519 0.0807 0.141 Uiso 0.33(3) 1 calc PR A 1 C18 C -0.0187(11) 0.4302(11) 0.0824(8) 0.098(5) Uani 0.33(3) 1 d PDU A 1 H18A H -0.0427 0.4129 0.0686 0.146 Uiso 0.33(3) 1 calc PR A 1 H18B H -0.0364 0.4362 0.0963 0.146 Uiso 0.33(3) 1 calc PR A 1 H18C H -0.0051 0.4089 0.0883 0.146 Uiso 0.33(3) 1 calc PR A 1 N1 N 0.0229(8) 0.4788(10) 0.0735(6) 0.090(2) Uani 0.33(3) 1 d PDU A 1 C211 C 0.1390(5) 0.4814(9) 0.02536(18) 0.0899(18) Uani 0.67(3) 1 d PDU A 2 C212 C 0.1419(5) 0.5268(8) 0.0328(3) 0.088(2) Uani 0.67(3) 1 d PDU A 2 H212 H 0.1718 0.5582 0.0294 0.106 Uiso 0.67(3) 1 calc PR A 2 C213 C 0.1019(5) 0.5263(6) 0.0450(3) 0.089(2) Uani 0.67(3) 1 d PDU A 2 H213 H 0.1043 0.5576 0.0497 0.107 Uiso 0.67(3) 1 calc PR A 2 C214 C 0.0577(5) 0.4808(6) 0.0505(3) 0.088(2) Uani 0.67(3) 1 d PDU A 2 C215 C 0.0540(6) 0.4352(7) 0.0429(3) 0.088(2) Uani 0.67(3) 1 d PDU A 2 H215 H 0.0241 0.4038 0.0463 0.106 Uiso 0.67(3) 1 calc PR A 2 C216 C 0.0946(7) 0.4363(8) 0.0303(3) 0.0883(19) Uani 0.67(3) 1 d PDU A 2 H216 H 0.0919 0.4052 0.0250 0.106 Uiso 0.67(3) 1 calc PR A 2 C217 C 0.0280(5) 0.5269(5) 0.0757(5) 0.088(3) Uani 0.67(3) 1 d PDU A 2 H21A H 0.0620 0.5425 0.0832 0.132 Uiso 0.67(3) 1 calc PR A 2 H21B H 0.0028 0.5187 0.0891 0.132 Uiso 0.67(3) 1 calc PR A 2 H21C H 0.0265 0.5507 0.0638 0.132 Uiso 0.67(3) 1 calc PR A 2 C218 C -0.0252(6) 0.4326(6) 0.0710(4) 0.098(4) Uani 0.67(3) 1 d PDU A 2 H21D H -0.0360 0.4073 0.0575 0.147 Uiso 0.67(3) 1 calc PR A 2 H21E H -0.0534 0.4380 0.0755 0.147 Uiso 0.67(3) 1 calc PR A 2 H21F H -0.0149 0.4205 0.0857 0.147 Uiso 0.67(3) 1 calc PR A 2 N201 N 0.0171(4) 0.4798(5) 0.0623(4) 0.088(2) Uani 0.67(3) 1 d PDU A 2 C21 C 0.1811(8) 0.4199(5) 0.0099(5) 0.108(2) Uani 0.400(12) 1 d PDU A 1 C22 C 0.1496(9) 0.3818(8) -0.0066(5) 0.111(3) Uani 0.400(12) 1 d PDU A 1 H22 H 0.1323 0.3887 -0.0196 0.133 Uiso 0.400(12) 1 calc PR A 1 C23 C 0.1434(9) 0.3334(7) -0.0043(5) 0.113(2) Uani 0.400(12) 1 d PDU A 1 H23 H 0.1217 0.3079 -0.0159 0.136 Uiso 0.400(12) 1 calc PR A 1 C24 C 0.1674(8) 0.3210(6) 0.0141(4) 0.116(3) Uani 0.400(12) 1 d PDU A 1 C25 C 0.1992(9) 0.3594(7) 0.0308(5) 0.112(3) Uani 0.400(12) 1 d PDU A 1 H25 H 0.2162 0.3522 0.0438 0.134 Uiso 0.400(12) 1 calc PR A 1 C26 C 0.2064(9) 0.4089(7) 0.0286(5) 0.109(2) Uani 0.400(12) 1 d PDU A 1 H26 H 0.2285 0.4348 0.0399 0.131 Uiso 0.400(12) 1 calc PR A 1 C27 C 0.1272(14) 0.2346(9) -0.0037(6) 0.131(4) Uani 0.400(12) 1 d PDU A 1 H27A H 0.1196 0.2008 0.0019 0.196 Uiso 0.400(12) 1 calc PR A 1 H27B H 0.1451 0.2426 -0.0199 0.196 Uiso 0.400(12) 1 calc PR A 1 H27C H 0.0954 0.2352 -0.0056 0.196 Uiso 0.400(12) 1 calc PR A 1 C28 C 0.1763(12) 0.2551(9) 0.0367(6) 0.127(4) Uani 0.400(12) 1 d PDU A 1 H28A H 0.2033 0.2846 0.0455 0.191 Uiso 0.400(12) 1 calc PR A 1 H28B H 0.1893 0.2332 0.0309 0.191 Uiso 0.400(12) 1 calc PR A 1 H28C H 0.1477 0.2360 0.0483 0.191 Uiso 0.400(12) 1 calc PR A 1 N2 N 0.1590(9) 0.2722(6) 0.0151(5) 0.120(3) Uani 0.400(12) 1 d PDU A 1 C221 C 0.1780(6) 0.4187(4) 0.0061(3) 0.108(2) Uani 0.600(12) 1 d PDU A 2 C222 C 0.1406(7) 0.3846(6) -0.0103(4) 0.110(2) Uani 0.600(12) 1 d PDU A 2 H222 H 0.1227 0.3968 -0.0201 0.132 Uiso 0.600(12) 1 calc PR A 2 C223 C 0.1276(6) 0.3340(5) -0.0133(4) 0.113(3) Uani 0.600(12) 1 d PDU A 2 H223 H 0.1014 0.3127 -0.0247 0.136 Uiso 0.600(12) 1 calc PR A 2 C224 C 0.1531(6) 0.3150(4) 0.0006(3) 0.116(2) Uani 0.600(12) 1 d PDU A 2 C225 C 0.1898(6) 0.3483(5) 0.0171(4) 0.113(2) Uani 0.600(12) 1 d PDU A 2 H225 H 0.2069 0.3358 0.0272 0.135 Uiso 0.600(12) 1 calc PR A 2 C226 C 0.2035(7) 0.3997(5) 0.0198(4) 0.111(2) Uani 0.600(12) 1 d PDU A 2 H226 H 0.2301 0.4211 0.0310 0.133 Uiso 0.600(12) 1 calc PR A 2 C227 C 0.0973(8) 0.2291(6) -0.0165(5) 0.138(5) Uani 0.600(12) 1 d PDU A 2 H22A H 0.0759 0.2437 -0.0207 0.207 Uiso 0.600(12) 1 calc PR A 2 H22B H 0.0774 0.1977 -0.0069 0.207 Uiso 0.600(12) 1 calc PR A 2 H22C H 0.1096 0.2215 -0.0321 0.207 Uiso 0.600(12) 1 calc PR A 2 C228 C 0.1632(8) 0.2460(7) 0.0167(5) 0.126(4) Uani 0.600(12) 1 d PDU A 2 H22D H 0.1713 0.2657 0.0324 0.189 Uiso 0.600(12) 1 calc PR A 2 H22E H 0.1943 0.2491 0.0095 0.189 Uiso 0.600(12) 1 calc PR A 2 H22F H 0.1390 0.2102 0.0203 0.189 Uiso 0.600(12) 1 calc PR A 2 N202 N 0.1406(6) 0.2654(4) -0.0013(3) 0.122(3) Uani 0.600(12) 1 d PDU A 2 C31 C 0.2731(10) 0.4800(11) -0.0974(3) 0.116(2) Uani 0.452(13) 1 d PDU B 1 C32 C 0.3048(9) 0.5174(10) -0.1143(4) 0.120(3) Uani 0.452(13) 1 d PDU B 1 H32 H 0.3357 0.5450 -0.1082 0.143 Uiso 0.452(13) 1 calc PR B 1 C33 C 0.2936(8) 0.5163(9) -0.1399(4) 0.123(3) Uani 0.452(13) 1 d PDU B 1 H33 H 0.3164 0.5427 -0.1508 0.148 Uiso 0.452(13) 1 calc PR B 1 C34 C 0.2488(8) 0.4763(8) -0.1493(3) 0.128(3) Uani 0.452(13) 1 d PDU B 1 C35 C 0.2166(9) 0.4387(9) -0.1324(4) 0.124(3) Uani 0.452(13) 1 d PDU B 1 H35 H 0.1855 0.4111 -0.1384 0.148 Uiso 0.452(13) 1 calc PR B 1 C36 C 0.2290(11) 0.4408(10) -0.1070(4) 0.118(3) Uani 0.452(13) 1 d PDU B 1 H36 H 0.2063 0.4144 -0.0961 0.141 Uiso 0.452(13) 1 calc PR B 1 C37 C 0.2727(10) 0.5107(11) -0.1917(4) 0.142(5) Uani 0.452(13) 1 d PDU B 1 H37A H 0.2643 0.5375 -0.1946 0.213 Uiso 0.452(13) 1 calc PR B 1 H37B H 0.2713 0.4940 -0.2077 0.213 Uiso 0.452(13) 1 calc PR B 1 H37C H 0.3070 0.5256 -0.1846 0.213 Uiso 0.452(13) 1 calc PR B 1 C38 C 0.1951(11) 0.4259(10) -0.1838(5) 0.143(4) Uani 0.452(13) 1 d PDU B 1 H38A H 0.1887 0.3981 -0.1723 0.214 Uiso 0.452(13) 1 calc PR B 1 H38B H 0.2044 0.4191 -0.2005 0.214 Uiso 0.452(13) 1 calc PR B 1 H38C H 0.1643 0.4284 -0.1853 0.214 Uiso 0.452(13) 1 calc PR B 1 N3 N 0.2363(8) 0.4734(9) -0.1741(3) 0.134(3) Uani 0.452(13) 1 d PDU B 1 C231 C 0.2666(8) 0.4718(9) -0.0963(3) 0.115(2) Uani 0.548(13) 1 d PDU B 2 C232 C 0.2915(7) 0.5068(9) -0.1151(4) 0.120(3) Uani 0.548(13) 1 d PDU B 2 H232 H 0.3213 0.5378 -0.1110 0.144 Uiso 0.548(13) 1 calc PR B 2 C233 C 0.2743(7) 0.4981(8) -0.1398(4) 0.124(3) Uani 0.548(13) 1 d PDU B 2 H233 H 0.2921 0.5228 -0.1525 0.149 Uiso 0.548(13) 1 calc PR B 2 C234 C 0.2307(7) 0.4527(7) -0.1457(3) 0.129(3) Uani 0.548(13) 1 d PDU B 2 C235 C 0.2051(8) 0.4171(8) -0.1268(3) 0.123(3) Uani 0.548(13) 1 d PDU B 2 H235 H 0.1752 0.3860 -0.1307 0.148 Uiso 0.548(13) 1 calc PR B 2 C236 C 0.2233(9) 0.4271(9) -0.1021(3) 0.118(3) Uani 0.548(13) 1 d PDU B 2 H236 H 0.2057 0.4029 -0.0892 0.141 Uiso 0.548(13) 1 calc PR B 2 C237 C 0.2537(8) 0.4670(10) -0.1894(4) 0.142(4) Uani 0.548(13) 1 d PDU B 2 H23A H 0.2429 0.4826 -0.2023 0.214 Uiso 0.548(13) 1 calc PR B 2 H23B H 0.2592 0.4409 -0.1971 0.214 Uiso 0.548(13) 1 calc PR B 2 H23C H 0.2854 0.4931 -0.1817 0.214 Uiso 0.548(13) 1 calc PR B 2 C238 C 0.1669(9) 0.3981(9) -0.1767(5) 0.151(5) Uani 0.548(13) 1 d PDU B 2 H23D H 0.1676 0.3682 -0.1704 0.226 Uiso 0.548(13) 1 calc PR B 2 H23E H 0.1631 0.3959 -0.1951 0.226 Uiso 0.548(13) 1 calc PR B 2 H23F H 0.1383 0.3995 -0.1691 0.226 Uiso 0.548(13) 1 calc PR B 2 N203 N 0.2143(7) 0.4438(7) -0.1700(3) 0.134(3) Uani 0.548(13) 1 d PDU B 2 C41 C 0.2921(4) 0.4271(3) -0.0576(5) 0.113(2) Uani 0.695(14) 1 d PDU B 1 C42 C 0.3078(5) 0.4049(5) -0.0755(4) 0.116(2) Uani 0.695(14) 1 d PDU B 1 H42 H 0.3182 0.4206 -0.0916 0.139 Uiso 0.695(14) 1 calc PR B 1 C43 C 0.3088(5) 0.3612(5) -0.0710(4) 0.116(2) Uani 0.695(14) 1 d PDU B 1 H43 H 0.3201 0.3479 -0.0841 0.139 Uiso 0.695(14) 1 calc PR B 1 C44 C 0.2943(5) 0.3355(5) -0.0482(3) 0.116(2) Uani 0.695(14) 1 d PDU B 1 C45 C 0.2791(5) 0.3568(5) -0.0298(4) 0.116(2) Uani 0.695(14) 1 d PDU B 1 H45 H 0.2697 0.3414 -0.0136 0.139 Uiso 0.695(14) 1 calc PR B 1 C46 C 0.2773(6) 0.4011(5) -0.0348(5) 0.113(2) Uani 0.695(14) 1 d PDU B 1 H46 H 0.2653 0.4141 -0.0219 0.135 Uiso 0.695(14) 1 calc PR B 1 C47 C 0.3103(7) 0.2710(6) -0.0678(3) 0.123(3) Uani 0.695(14) 1 d PDU B 1 H47A H 0.2841 0.2607 -0.0808 0.184 Uiso 0.695(14) 1 calc PR B 1 H47B H 0.3127 0.2414 -0.0624 0.184 Uiso 0.695(14) 1 calc PR B 1 H47C H 0.3431 0.2968 -0.0747 0.184 Uiso 0.695(14) 1 calc PR B 1 C48 C 0.2820(7) 0.2651(7) -0.0222(3) 0.132(4) Uani 0.695(14) 1 d PDU B 1 H48A H 0.3030 0.2877 -0.0086 0.197 Uiso 0.695(14) 1 calc PR B 1 H48B H 0.2867 0.2356 -0.0231 0.197 Uiso 0.695(14) 1 calc PR B 1 H48C H 0.2462 0.2539 -0.0189 0.197 Uiso 0.695(14) 1 calc PR B 1 N4 N 0.2970(5) 0.2921(4) -0.0460(3) 0.120(2) Uani 0.695(14) 1 d PDU B 1 C241 C 0.2852(7) 0.4229(5) -0.0594(11) 0.113(2) Uani 0.305(14) 1 d PDU B 2 C242 C 0.2953(10) 0.4003(9) -0.0796(9) 0.115(2) Uani 0.305(14) 1 d PDU B 2 H242 H 0.3050 0.4178 -0.0953 0.138 Uiso 0.305(14) 1 calc PR B 2 C243 C 0.2916(10) 0.3534(10) -0.0777(7) 0.116(2) Uani 0.305(14) 1 d PDU B 2 H243 H 0.2985 0.3394 -0.0921 0.139 Uiso 0.305(14) 1 calc PR B 2 C244 C 0.2782(9) 0.3255(8) -0.0554(7) 0.117(2) Uani 0.305(14) 1 d PDU B 2 C245 C 0.2673(11) 0.3473(10) -0.0350(7) 0.115(2) Uani 0.305(14) 1 d PDU B 2 H245 H 0.2573 0.3297 -0.0194 0.138 Uiso 0.305(14) 1 calc PR B 2 C246 C 0.2709(11) 0.3944(10) -0.0373(9) 0.113(2) Uani 0.305(14) 1 d PDU B 2 H246 H 0.2632 0.4080 -0.0230 0.135 Uiso 0.305(14) 1 calc PR B 2 C247 C 0.2816(16) 0.2563(13) -0.0769(7) 0.123(4) Uani 0.305(14) 1 d PDU B 2 H24A H 0.2568 0.2527 -0.0897 0.184 Uiso 0.305(14) 1 calc PR B 2 H24B H 0.2773 0.2229 -0.0730 0.184 Uiso 0.305(14) 1 calc PR B 2 H24C H 0.3160 0.2785 -0.0833 0.184 Uiso 0.305(14) 1 calc PR B 2 C248 C 0.2471(16) 0.2469(12) -0.0324(7) 0.129(4) Uani 0.305(14) 1 d PDU B 2 H24D H 0.2687 0.2596 -0.0174 0.193 Uiso 0.305(14) 1 calc PR B 2 H24E H 0.2387 0.2118 -0.0357 0.193 Uiso 0.305(14) 1 calc PR B 2 H24F H 0.2157 0.2479 -0.0295 0.193 Uiso 0.305(14) 1 calc PR B 2 N204 N 0.2739(11) 0.2786(8) -0.0540(6) 0.119(3) Uani 0.305(14) 1 d PDU B 2 C51 C 0.4694(6) 0.6088(7) -0.1050(2) 0.127(3) Uani 0.692(11) 1 d PDU B 1 C52 C 0.5048(6) 0.6471(7) -0.1197(3) 0.132(3) Uani 0.692(11) 1 d PDU B 1 H52 H 0.5266 0.6792 -0.1122 0.158 Uiso 0.692(11) 1 calc PR B 1 C53 C 0.5096(6) 0.6405(6) -0.1452(3) 0.132(3) Uani 0.692(11) 1 d PDU B 1 H53 H 0.5350 0.6679 -0.1547 0.158 Uiso 0.692(11) 1 calc PR B 1 C54 C 0.4787(6) 0.5954(6) -0.1570(2) 0.133(3) Uani 0.692(11) 1 d PDU B 1 C55 C 0.4439(6) 0.5562(6) -0.1417(3) 0.131(3) Uani 0.692(11) 1 d PDU B 1 H55 H 0.4228 0.5236 -0.1489 0.157 Uiso 0.692(11) 1 calc PR B 1 C56 C 0.4391(7) 0.5632(7) -0.1165(3) 0.128(3) Uani 0.692(11) 1 d PDU B 1 H56 H 0.4142 0.5358 -0.1068 0.154 Uiso 0.692(11) 1 calc PR B 1 C57 C 0.5168(8) 0.6296(7) -0.1982(3) 0.151(5) Uani 0.692(11) 1 d PDU B 1 H57A H 0.4985 0.6449 -0.2061 0.226 Uiso 0.692(11) 1 calc PR B 1 H57B H 0.5302 0.6167 -0.2113 0.226 Uiso 0.692(11) 1 calc PR B 1 H57C H 0.5450 0.6551 -0.1881 0.226 Uiso 0.692(11) 1 calc PR B 1 C58 C 0.4470(9) 0.5380(7) -0.1933(4) 0.157(5) Uani 0.692(11) 1 d PDU B 1 H58A H 0.4655 0.5201 -0.1973 0.236 Uiso 0.692(11) 1 calc PR B 1 H58B H 0.4325 0.5430 -0.2088 0.236 Uiso 0.692(11) 1 calc PR B 1 H58C H 0.4196 0.5177 -0.1813 0.236 Uiso 0.692(11) 1 calc PR B 1 N5 N 0.4821(6) 0.5875(6) -0.1820(2) 0.141(3) Uani 0.692(11) 1 d PDU B 1 C251 C 0.4546(12) 0.6055(15) -0.1061(3) 0.128(3) Uani 0.308(11) 1 d PDU B 2 C252 C 0.4867(12) 0.6464(14) -0.1210(5) 0.132(3) Uani 0.308(11) 1 d PDU B 2 H252 H 0.5101 0.6771 -0.1128 0.158 Uiso 0.308(11) 1 calc PR B 2 C253 C 0.4867(12) 0.6450(12) -0.1475(5) 0.134(3) Uani 0.308(11) 1 d PDU B 2 H253 H 0.5098 0.6745 -0.1567 0.160 Uiso 0.308(11) 1 calc PR B 2 C254 C 0.4531(11) 0.6009(11) -0.1603(4) 0.136(3) Uani 0.308(11) 1 d PDU B 2 C255 C 0.4203(12) 0.5593(12) -0.1453(4) 0.132(3) Uani 0.308(11) 1 d PDU B 2 H255 H 0.3965 0.5286 -0.1534 0.158 Uiso 0.308(11) 1 calc PR B 2 C256 C 0.4213(13) 0.5616(14) -0.1192(5) 0.129(3) Uani 0.308(11) 1 d PDU B 2 H256 H 0.3986 0.5321 -0.1099 0.155 Uiso 0.308(11) 1 calc PR B 2 C257 C 0.4775(18) 0.6442(13) -0.2010(6) 0.150(6) Uani 0.308(11) 1 d PDU B 2 H25A H 0.4685 0.6363 -0.2188 0.226 Uiso 0.308(11) 1 calc PR B 2 H25B H 0.5143 0.6594 -0.1989 0.226 Uiso 0.308(11) 1 calc PR B 2 H25C H 0.4670 0.6682 -0.1952 0.226 Uiso 0.308(11) 1 calc PR B 2 C258 C 0.4116(16) 0.5524(13) -0.1994(6) 0.143(6) Uani 0.308(11) 1 d PDU B 2 H25D H 0.3980 0.5227 -0.1882 0.215 Uiso 0.308(11) 1 calc PR B 2 H25E H 0.4263 0.5461 -0.2144 0.215 Uiso 0.308(11) 1 calc PR B 2 H25F H 0.3842 0.5586 -0.2044 0.215 Uiso 0.308(11) 1 calc PR B 2 N205 N 0.4513(12) 0.5972(11) -0.1859(4) 0.140(4) Uani 0.308(11) 1 d PDU B 2 C61 C 0.5071(3) 0.6051(3) -0.05615(17) 0.0886(19) Uani 0.852(15) 1 d PDU B 1 C62 C 0.5584(4) 0.6315(4) -0.0625(2) 0.091(2) Uani 0.852(15) 1 d PDU B 1 H62 H 0.5693 0.6552 -0.0759 0.109 Uiso 0.852(15) 1 calc PR B 1 C63 C 0.5935(4) 0.6243(4) -0.0499(2) 0.090(2) Uani 0.852(15) 1 d PDU B 1 H63 H 0.6282 0.6429 -0.0549 0.108 Uiso 0.852(15) 1 calc PR B 1 C64 C 0.5794(3) 0.5904(3) -0.0301(2) 0.0884(19) Uani 0.852(15) 1 d PDU B 1 C65 C 0.5279(4) 0.5631(4) -0.0234(2) 0.089(2) Uani 0.852(15) 1 d PDU B 1 H65 H 0.5169 0.5395 -0.0099 0.107 Uiso 0.852(15) 1 calc PR B 1 C66 C 0.4933(4) 0.5710(4) -0.0369(2) 0.0878(19) Uani 0.852(15) 1 d PDU B 1 H66 H 0.4584 0.5517 -0.0325 0.105 Uiso 0.852(15) 1 calc PR B 1 C67 C 0.6647(4) 0.6021(5) -0.0274(3) 0.098(3) Uani 0.852(15) 1 d PDU B 1 H67A H 0.6633 0.5997 -0.0458 0.146 Uiso 0.852(15) 1 calc PR B 1 H67B H 0.6793 0.5822 -0.0206 0.146 Uiso 0.852(15) 1 calc PR B 1 H67C H 0.6859 0.6377 -0.0224 0.146 Uiso 0.852(15) 1 calc PR B 1 C68 C 0.5960(5) 0.5400(6) 0.0001(3) 0.098(3) Uani 0.852(15) 1 d PDU B 1 H68A H 0.5713 0.5407 0.0117 0.146 Uiso 0.852(15) 1 calc PR B 1 H68B H 0.6249 0.5429 0.0097 0.146 Uiso 0.852(15) 1 calc PR B 1 H68C H 0.5800 0.5080 -0.0094 0.146 Uiso 0.852(15) 1 calc PR B 1 N6 N 0.6139(3) 0.5825(3) -0.0175(2) 0.094(2) Uani 0.852(15) 1 d PDU B 1 C261 C 0.5157(12) 0.6119(15) -0.0624(7) 0.090(2) Uani 0.148(15) 1 d PDU B 2 C262 C 0.5663(14) 0.6383(19) -0.0694(10) 0.091(2) Uani 0.148(15) 1 d PDU B 2 H262 H 0.5769 0.6641 -0.0818 0.109 Uiso 0.148(15) 1 calc PR B 2 C263 C 0.6021(12) 0.6284(18) -0.0587(10) 0.091(2) Uani 0.148(15) 1 d PDU B 2 H263 H 0.6365 0.6473 -0.0641 0.109 Uiso 0.148(15) 1 calc PR B 2 C264 C 0.5886(13) 0.5914(15) -0.0404(8) 0.091(2) Uani 0.148(15) 1 d PDU B 2 C265 C 0.5376(13) 0.5645(18) -0.0335(10) 0.089(2) Uani 0.148(15) 1 d PDU B 2 H265 H 0.5269 0.5385 -0.0211 0.107 Uiso 0.148(15) 1 calc PR B 2 C266 C 0.5019(12) 0.5748(18) -0.0442(10) 0.089(2) Uani 0.148(15) 1 d PDU B 2 H266 H 0.4675 0.5559 -0.0389 0.107 Uiso 0.148(15) 1 calc PR B 2 C267 C 0.660(2) 0.577(3) -0.0457(13) 0.096(4) Uani 0.148(15) 1 d PDU B 2 H26A H 0.6422 0.5521 -0.0592 0.144 Uiso 0.148(15) 1 calc PR B 2 H26B H 0.6796 0.5656 -0.0357 0.144 Uiso 0.148(15) 1 calc PR B 2 H26C H 0.6830 0.6100 -0.0532 0.144 Uiso 0.148(15) 1 calc PR B 2 C268 C 0.605(3) 0.546(4) -0.0076(13) 0.094(4) Uani 0.148(15) 1 d PDU B 2 H26D H 0.5975 0.5629 0.0063 0.141 Uiso 0.148(15) 1 calc PR B 2 H26E H 0.6311 0.5386 -0.0024 0.141 Uiso 0.148(15) 1 calc PR B 2 H26F H 0.5739 0.5148 -0.0122 0.141 Uiso 0.148(15) 1 calc PR B 2 N206 N 0.6229(14) 0.5805(18) -0.0296(9) 0.093(2) Uani 0.148(15) 1 d PDU B 2 C71 C 0.3281(8) 0.5275(9) 0.0936(3) 0.1003(19) Uani 0.417(19) 1 d PDU A 1 C72 C 0.3717(9) 0.5503(8) 0.1078(4) 0.101(2) Uani 0.417(19) 1 d PDU A 1 H72 H 0.3897 0.5861 0.1100 0.121 Uiso 0.417(19) 1 calc PR A 1 C73 C 0.3891(8) 0.5208(8) 0.1187(4) 0.104(2) Uani 0.417(19) 1 d PDU A 1 H73 H 0.4194 0.5374 0.1284 0.125 Uiso 0.417(19) 1 calc PR A 1 C74 C 0.3654(8) 0.4684(8) 0.1164(4) 0.1060(19) Uani 0.417(19) 1 d PDU A 1 C75 C 0.3212(9) 0.4460(8) 0.1017(4) 0.104(2) Uani 0.417(19) 1 d PDU A 1 H75 H 0.3033 0.4102 0.0993 0.125 Uiso 0.417(19) 1 calc PR A 1 C76 C 0.3031(9) 0.4751(9) 0.0906(4) 0.102(2) Uani 0.417(19) 1 d PDU A 1 H76 H 0.2730 0.4589 0.0808 0.123 Uiso 0.417(19) 1 calc PR A 1 C77 C 0.4337(9) 0.4653(10) 0.1405(7) 0.110(4) Uani 0.417(19) 1 d PDU A 1 H77A H 0.4593 0.4904 0.1291 0.164 Uiso 0.417(19) 1 calc PR A 1 H77B H 0.4430 0.4396 0.1448 0.164 Uiso 0.417(19) 1 calc PR A 1 H77C H 0.4321 0.4822 0.1559 0.164 Uiso 0.417(19) 1 calc PR A 1 C78 C 0.3560(12) 0.3855(8) 0.1270(7) 0.114(4) Uani 0.417(19) 1 d PDU A 1 H78A H 0.3214 0.3728 0.1333 0.172 Uiso 0.417(19) 1 calc PR A 1 H78B H 0.3733 0.3723 0.1375 0.172 Uiso 0.417(19) 1 calc PR A 1 H78C H 0.3546 0.3744 0.1095 0.172 Uiso 0.417(19) 1 calc PR A 1 N7 N 0.3837(8) 0.4406(8) 0.1280(4) 0.109(2) Uani 0.417(19) 1 d PDU A 1 C271 C 0.3265(5) 0.5230(6) 0.0908(3) 0.1001(18) Uani 0.583(19) 1 d PDU A 2 C272 C 0.3594(6) 0.5425(7) 0.1106(3) 0.102(2) Uani 0.583(19) 1 d PDU A 2 H272 H 0.3667 0.5748 0.1168 0.122 Uiso 0.583(19) 1 calc PR A 2 C273 C 0.3828(7) 0.5195(6) 0.1224(3) 0.105(2) Uani 0.583(19) 1 d PDU A 2 H273 H 0.4052 0.5359 0.1361 0.126 Uiso 0.583(19) 1 calc PR A 2 C274 C 0.3737(6) 0.4720(6) 0.1143(3) 0.1062(19) Uani 0.583(19) 1 d PDU A 2 C275 C 0.3404(7) 0.4512(7) 0.0941(3) 0.103(2) Uani 0.583(19) 1 d PDU A 2 H275 H 0.3327 0.4187 0.0880 0.124 Uiso 0.583(19) 1 calc PR A 2 C276 C 0.3181(7) 0.4759(7) 0.0827(3) 0.102(2) Uani 0.583(19) 1 d PDU A 2 H276 H 0.2963 0.4602 0.0687 0.122 Uiso 0.583(19) 1 calc PR A 2 C277 C 0.4113(10) 0.4595(8) 0.1518(3) 0.115(4) Uani 0.583(19) 1 d PDU A 2 H27D H 0.4359 0.4959 0.1531 0.172 Uiso 0.583(19) 1 calc PR A 2 H27E H 0.4271 0.4400 0.1575 0.172 Uiso 0.583(19) 1 calc PR A 2 H27F H 0.3817 0.4512 0.1624 0.172 Uiso 0.583(19) 1 calc PR A 2 C278 C 0.3810(10) 0.3955(7) 0.1170(4) 0.112(3) Uani 0.583(19) 1 d PDU A 2 H27G H 0.3928 0.3970 0.0997 0.168 Uiso 0.583(19) 1 calc PR A 2 H27H H 0.3440 0.3738 0.1177 0.168 Uiso 0.583(19) 1 calc PR A 2 H27I H 0.3968 0.3814 0.1281 0.168 Uiso 0.583(19) 1 calc PR A 2 N207 N 0.3951(6) 0.4467(6) 0.1255(3) 0.110(2) Uani 0.583(19) 1 d PDU A 2 C81 C 0.2475(5) 0.5417(5) 0.1009(3) 0.095(2) Uani 0.598(9) 1 d PDU A 1 C82 C 0.2567(6) 0.5612(5) 0.1256(3) 0.098(3) Uani 0.598(9) 1 d PDU A 1 H82 H 0.2903 0.5835 0.1312 0.117 Uiso 0.598(9) 1 calc PR A 1 C83 C 0.2158(5) 0.5471(5) 0.1414(3) 0.098(2) Uani 0.598(9) 1 d PDU A 1 H83 H 0.2227 0.5603 0.1580 0.118 Uiso 0.598(9) 1 calc PR A 1 C84 C 0.1656(5) 0.5154(5) 0.1348(3) 0.099(2) Uani 0.598(9) 1 d PDU A 1 C85 C 0.1578(6) 0.4962(6) 0.1106(3) 0.098(2) Uani 0.598(9) 1 d PDU A 1 H85 H 0.1242 0.4733 0.1050 0.118 Uiso 0.598(9) 1 calc PR A 1 C86 C 0.1979(6) 0.5098(6) 0.0942(3) 0.096(2) Uani 0.598(9) 1 d PDU A 1 H86 H 0.1909 0.4964 0.0776 0.116 Uiso 0.598(9) 1 calc PR A 1 C87 C 0.1325(7) 0.5273(7) 0.1744(3) 0.104(4) Uani 0.598(9) 1 d PDU A 1 H87A H 0.1359 0.5074 0.1881 0.156 Uiso 0.598(9) 1 calc PR A 1 H87B H 0.1029 0.5312 0.1776 0.156 Uiso 0.598(9) 1 calc PR A 1 H87C H 0.1632 0.5609 0.1737 0.156 Uiso 0.598(9) 1 calc PR A 1 C88 C 0.0748(6) 0.4634(7) 0.1422(4) 0.113(4) Uani 0.598(9) 1 d PDU A 1 H88A H 0.0613 0.4796 0.1312 0.169 Uiso 0.598(9) 1 calc PR A 1 H88B H 0.0525 0.4486 0.1569 0.169 Uiso 0.598(9) 1 calc PR A 1 H88C H 0.0767 0.4365 0.1329 0.169 Uiso 0.598(9) 1 calc PR A 1 N8 N 0.1263(5) 0.5016(5) 0.1508(2) 0.105(2) Uani 0.598(9) 1 d PDU A 1 C281 C 0.2389(7) 0.5323(5) 0.0967(4) 0.095(2) Uani 0.402(9) 1 d PDU A 2 C282 C 0.2396(7) 0.5389(7) 0.1228(4) 0.097(2) Uani 0.402(9) 1 d PDU A 2 H282 H 0.2711 0.5565 0.1314 0.116 Uiso 0.402(9) 1 calc PR A 2 C283 C 0.1946(7) 0.5199(8) 0.1363(4) 0.099(2) Uani 0.402(9) 1 d PDU A 2 H283 H 0.1965 0.5250 0.1540 0.119 Uiso 0.402(9) 1 calc PR A 2 C284 C 0.1471(6) 0.4938(7) 0.1251(3) 0.100(2) Uani 0.402(9) 1 d PDU A 2 C285 C 0.1471(8) 0.4874(9) 0.0992(4) 0.099(2) Uani 0.402(9) 1 d PDU A 2 H285 H 0.1156 0.4695 0.0906 0.119 Uiso 0.402(9) 1 calc PR A 2 C286 C 0.1913(8) 0.5062(9) 0.0858(4) 0.096(2) Uani 0.402(9) 1 d PDU A 2 H286 H 0.1892 0.5011 0.0680 0.116 Uiso 0.402(9) 1 calc PR A 2 C287 C 0.1077(10) 0.4818(12) 0.1659(3) 0.104(4) Uani 0.402(9) 1 d PDU A 2 H28D H 0.1183 0.4589 0.1732 0.156 Uiso 0.402(9) 1 calc PR A 2 H28E H 0.0748 0.4740 0.1730 0.156 Uiso 0.402(9) 1 calc PR A 2 H28F H 0.1331 0.5170 0.1699 0.156 Uiso 0.402(9) 1 calc PR A 2 C288 C 0.0555(7) 0.4613(12) 0.1255(5) 0.109(4) Uani 0.402(9) 1 d PDU A 2 H28G H 0.0492 0.4899 0.1262 0.164 Uiso 0.402(9) 1 calc PR A 2 H28H H 0.0277 0.4318 0.1339 0.164 Uiso 0.402(9) 1 calc PR A 2 H28I H 0.0577 0.4530 0.1079 0.164 Uiso 0.402(9) 1 calc PR A 2 N208 N 0.1033(6) 0.4752(8) 0.1384(3) 0.104(3) Uani 0.402(9) 1 d PDU A 2 N11 N 0.3557(3) 0.5505(3) 0.00246(17) 0.0810(15) Uani 1 1 d U A . O11 O 0.3515(2) 0.5838(2) 0.01347(13) 0.0836(15) Uani 1 1 d U . . O12 O 0.3228(2) 0.5058(2) 0.00621(14) 0.0906(19) Uani 1 1 d U . . O13 O 0.3899(2) 0.5599(2) -0.01386(13) 0.0851(14) Uani 1 1 d U . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 C1 0.051(3) 0.065(4) 0.118(3) -0.015(3) -0.004(2) 0.027(3) C2 0.055(3) 0.069(4) 0.128(4) -0.013(4) -0.006(3) 0.034(3) C3 0.054(4) 0.076(4) 0.119(4) -0.014(4) -0.004(3) 0.034(3) C4 0.053(3) 0.070(3) 0.118(3) -0.014(3) -0.004(2) 0.033(2) C5 0.047(4) 0.068(4) 0.114(6) -0.007(4) 0.001(3) 0.036(3) C6 0.089(4) 0.089(3) 0.083(5) 0.006(3) -0.002(3) 0.042(3) C7 0.086(3) 0.086(3) 0.081(6) 0.000 0.000 0.0429(13) C8 0.082(5) 0.082(5) 0.079(6) 0.000 0.000 0.041(2) P1 0.0502(13) 0.0588(14) 0.125(2) 0.0060(13) 0.0083(12) 0.0233(11) P2 0.0703(15) 0.0798(17) 0.144(2) -0.0225(16) 0.0071(15) 0.0445(13) P3 0.0757(15) 0.0737(16) 0.1081(19) 0.0083(14) 0.0321(14) 0.0443(13) P4 0.0888(18) 0.0862(17) 0.0914(18) 0.0189(15) 0.0188(13) 0.0433(15) Ag1 0.0604(5) 0.0749(5) 0.1009(7) 0.0108(4) 0.0098(4) 0.0311(4) Ag2 0.0681(5) 0.0690(5) 0.1217(8) 0.0009(4) 0.0192(4) 0.0382(4) C11 0.056(2) 0.083(3) 0.129(5) 0.002(4) 0.008(3) 0.034(3) C12 0.056(3) 0.083(3) 0.130(5) 0.003(4) 0.007(3) 0.036(3) C13 0.055(3) 0.084(3) 0.132(5) 0.005(4) 0.005(3) 0.038(3) C14 0.054(3) 0.086(3) 0.132(5) 0.004(4) 0.005(3) 0.039(2) C15 0.054(3) 0.084(3) 0.131(5) 0.003(4) 0.007(3) 0.037(3) C16 0.055(3) 0.083(3) 0.130(5) 0.002(4) 0.009(3) 0.035(3) C17 0.051(7) 0.098(6) 0.133(9) 0.000(7) 0.010(7) 0.038(6) C18 0.054(6) 0.098(6) 0.133(9) 0.005(7) 0.002(6) 0.033(6) N1 0.053(3) 0.089(3) 0.133(6) 0.004(5) 0.005(4) 0.040(3) C211 0.056(2) 0.083(3) 0.129(5) 0.002(4) 0.008(3) 0.033(2) C212 0.055(3) 0.083(3) 0.130(5) 0.004(4) 0.006(3) 0.037(3) C213 0.056(3) 0.084(3) 0.132(5) 0.006(4) 0.005(3) 0.038(2) C214 0.054(2) 0.085(3) 0.132(5) 0.003(4) 0.005(3) 0.039(2) C215 0.053(3) 0.084(3) 0.131(5) 0.003(4) 0.007(3) 0.038(2) C216 0.054(2) 0.082(3) 0.130(5) 0.001(4) 0.010(3) 0.035(2) C217 0.044(5) 0.096(4) 0.132(8) -0.001(6) 0.001(5) 0.040(4) C218 0.058(5) 0.095(4) 0.137(8) 0.008(6) 0.008(5) 0.037(4) N201 0.052(3) 0.089(3) 0.133(6) 0.004(4) 0.004(4) 0.042(3) C21 0.099(5) 0.063(3) 0.168(7) -0.004(3) -0.003(4) 0.044(3) C22 0.102(5) 0.063(3) 0.168(7) -0.004(3) -0.004(4) 0.042(3) C23 0.106(5) 0.063(3) 0.170(7) -0.003(3) -0.005(4) 0.042(3) C24 0.111(5) 0.063(3) 0.172(7) 0.000(3) -0.007(4) 0.042(3) C25 0.105(5) 0.063(3) 0.171(7) -0.001(3) -0.004(4) 0.044(3) C26 0.100(5) 0.063(3) 0.169(7) -0.002(3) -0.004(4) 0.044(3) C27 0.128(7) 0.064(5) 0.179(9) 0.003(5) -0.016(6) 0.032(6) C28 0.127(8) 0.067(6) 0.181(10) 0.002(6) -0.018(7) 0.044(6) N2 0.118(5) 0.063(3) 0.174(8) 0.000(4) -0.011(4) 0.041(4) C221 0.099(5) 0.063(3) 0.167(7) -0.005(3) -0.003(4) 0.044(3) C222 0.102(5) 0.062(3) 0.167(7) -0.004(3) -0.004(4) 0.042(3) C223 0.105(5) 0.064(3) 0.169(7) -0.004(3) -0.004(4) 0.042(3) C224 0.111(5) 0.063(3) 0.171(7) 0.000(3) -0.008(4) 0.041(3) C225 0.107(5) 0.063(3) 0.171(7) -0.002(3) -0.005(4) 0.044(3) C226 0.102(5) 0.064(3) 0.169(7) -0.002(3) -0.003(4) 0.044(3) C227 0.136(8) 0.068(5) 0.179(10) 0.004(6) -0.019(6) 0.027(6) C228 0.130(6) 0.063(5) 0.179(9) 0.001(5) -0.013(6) 0.044(5) N202 0.119(5) 0.064(3) 0.175(7) 0.000(4) -0.011(4) 0.039(4) C31 0.103(5) 0.105(7) 0.141(3) -0.029(3) -0.002(3) 0.053(5) C32 0.106(5) 0.107(7) 0.142(3) -0.026(4) -0.005(4) 0.050(5) C33 0.109(6) 0.108(7) 0.142(4) -0.027(4) -0.005(4) 0.047(5) C34 0.112(5) 0.111(7) 0.143(4) -0.028(4) -0.004(4) 0.042(5) C35 0.109(5) 0.108(7) 0.142(4) -0.029(4) -0.003(4) 0.047(5) C36 0.105(5) 0.105(7) 0.141(4) -0.030(4) -0.002(4) 0.052(5) C37 0.120(8) 0.121(9) 0.143(6) -0.024(7) -0.012(7) 0.030(7) C38 0.121(7) 0.122(8) 0.144(6) -0.030(6) -0.001(6) 0.030(6) N3 0.116(6) 0.116(7) 0.143(4) -0.029(4) -0.004(4) 0.037(5) C231 0.103(5) 0.104(7) 0.141(3) -0.028(3) -0.002(3) 0.053(5) C232 0.106(5) 0.107(7) 0.142(3) -0.026(4) -0.005(4) 0.050(5) C233 0.110(6) 0.109(7) 0.142(3) -0.027(4) -0.006(4) 0.046(5) C234 0.112(5) 0.112(7) 0.143(4) -0.028(4) -0.004(4) 0.042(5) C235 0.109(5) 0.108(7) 0.143(4) -0.030(4) -0.002(4) 0.046(5) C236 0.105(5) 0.105(7) 0.142(4) -0.030(4) -0.002(4) 0.052(5) C237 0.122(7) 0.120(8) 0.145(5) -0.033(6) -0.002(5) 0.031(7) C238 0.129(8) 0.124(9) 0.148(7) -0.026(7) -0.007(6) 0.024(7) N203 0.116(6) 0.114(7) 0.143(4) -0.029(4) -0.004(4) 0.036(5) C41 0.074(4) 0.078(3) 0.200(6) -0.031(4) -0.014(4) 0.048(3) C42 0.076(4) 0.081(3) 0.203(7) -0.032(4) -0.013(4) 0.049(3) C43 0.076(4) 0.082(3) 0.205(7) -0.034(4) -0.014(4) 0.051(3) C44 0.077(4) 0.083(3) 0.206(7) -0.031(4) -0.015(4) 0.052(3) C45 0.080(4) 0.080(3) 0.203(7) -0.030(4) -0.015(4) 0.051(3) C46 0.076(4) 0.079(3) 0.201(6) -0.027(4) -0.017(4) 0.052(3) C47 0.083(7) 0.083(5) 0.215(8) -0.040(6) -0.018(6) 0.051(5) C48 0.088(7) 0.093(6) 0.219(8) -0.016(5) -0.006(7) 0.049(6) N4 0.082(5) 0.084(3) 0.208(7) -0.031(4) -0.014(5) 0.052(3) C241 0.075(4) 0.078(3) 0.200(6) -0.030(4) -0.015(4) 0.049(3) C242 0.076(4) 0.080(3) 0.203(7) -0.032(4) -0.014(5) 0.049(3) C243 0.077(5) 0.082(3) 0.205(7) -0.033(4) -0.013(5) 0.051(3) C244 0.078(4) 0.082(3) 0.205(7) -0.032(4) -0.014(4) 0.052(3) C245 0.078(4) 0.080(3) 0.203(7) -0.030(4) -0.016(4) 0.051(3) C246 0.076(4) 0.078(3) 0.201(7) -0.028(4) -0.016(4) 0.051(3) C247 0.084(8) 0.084(7) 0.212(9) -0.038(7) -0.016(7) 0.052(7) C248 0.090(7) 0.088(6) 0.211(8) -0.027(5) -0.014(7) 0.046(6) N204 0.081(5) 0.083(3) 0.208(7) -0.032(4) -0.014(5) 0.052(4) C51 0.143(7) 0.149(5) 0.105(3) 0.003(3) 0.040(3) 0.083(5) C52 0.144(7) 0.155(5) 0.104(3) 0.005(3) 0.038(3) 0.080(5) C53 0.143(7) 0.155(5) 0.105(3) 0.003(4) 0.041(4) 0.081(5) C54 0.147(7) 0.154(5) 0.108(3) 0.002(3) 0.041(4) 0.082(5) C55 0.147(7) 0.150(5) 0.107(3) 0.001(3) 0.039(4) 0.084(5) C56 0.146(7) 0.148(5) 0.105(3) 0.002(3) 0.037(3) 0.084(5) C57 0.159(9) 0.164(8) 0.115(6) 0.008(6) 0.041(7) 0.070(7) C58 0.167(10) 0.165(7) 0.114(7) -0.002(6) 0.037(7) 0.064(7) N5 0.154(7) 0.157(6) 0.109(4) 0.003(4) 0.038(4) 0.075(5) C251 0.144(7) 0.150(5) 0.104(3) 0.003(3) 0.039(3) 0.083(5) C252 0.144(7) 0.154(5) 0.104(3) 0.004(3) 0.040(3) 0.080(5) C253 0.146(7) 0.155(5) 0.105(3) 0.004(4) 0.041(4) 0.079(5) C254 0.149(7) 0.154(5) 0.107(3) 0.003(4) 0.039(4) 0.079(5) C255 0.147(7) 0.152(5) 0.106(3) 0.001(4) 0.039(4) 0.082(5) C256 0.146(7) 0.149(5) 0.104(3) 0.001(3) 0.038(3) 0.083(5) C257 0.157(10) 0.163(8) 0.115(6) 0.012(6) 0.036(8) 0.068(8) C258 0.158(10) 0.158(8) 0.107(7) 0.004(7) 0.037(8) 0.074(8) N205 0.152(7) 0.157(6) 0.108(4) 0.005(4) 0.038(5) 0.076(6) C61 0.072(2) 0.074(3) 0.137(5) 0.028(3) 0.050(3) 0.049(3) C62 0.074(3) 0.074(3) 0.139(5) 0.028(3) 0.051(3) 0.047(3) C63 0.072(3) 0.074(3) 0.139(5) 0.027(3) 0.053(3) 0.048(3) C64 0.071(3) 0.076(3) 0.140(5) 0.028(3) 0.052(3) 0.052(3) C65 0.071(3) 0.074(3) 0.139(5) 0.031(3) 0.051(3) 0.050(3) C66 0.069(3) 0.075(3) 0.139(5) 0.029(3) 0.052(3) 0.051(3) C67 0.069(4) 0.092(5) 0.149(7) 0.031(5) 0.046(4) 0.053(4) C68 0.073(5) 0.085(5) 0.150(7) 0.034(5) 0.039(5) 0.051(4) N6 0.071(3) 0.083(3) 0.143(5) 0.031(3) 0.049(3) 0.050(3) C261 0.073(3) 0.074(4) 0.139(5) 0.028(4) 0.052(3) 0.048(3) C262 0.074(3) 0.074(4) 0.139(5) 0.028(4) 0.052(4) 0.048(3) C263 0.073(3) 0.075(4) 0.140(5) 0.028(4) 0.052(4) 0.048(3) C264 0.071(3) 0.077(3) 0.141(5) 0.028(3) 0.051(3) 0.050(3) C265 0.071(3) 0.075(3) 0.140(5) 0.029(3) 0.052(3) 0.050(3) C266 0.071(3) 0.075(3) 0.139(5) 0.029(3) 0.052(3) 0.050(3) C267 0.068(6) 0.089(7) 0.147(8) 0.028(7) 0.049(6) 0.052(5) C268 0.071(6) 0.082(6) 0.146(7) 0.031(5) 0.049(5) 0.051(5) N206 0.071(3) 0.081(4) 0.143(5) 0.029(4) 0.050(4) 0.051(3) C71 0.128(4) 0.109(3) 0.087(4) 0.017(4) 0.018(3) 0.076(4) C72 0.126(5) 0.111(4) 0.089(4) 0.017(4) 0.018(3) 0.077(4) C73 0.129(5) 0.112(4) 0.093(4) 0.019(4) 0.017(3) 0.076(4) C74 0.132(5) 0.111(3) 0.095(4) 0.022(3) 0.017(3) 0.076(4) C75 0.132(5) 0.109(4) 0.092(4) 0.019(4) 0.017(3) 0.076(4) C76 0.130(5) 0.109(3) 0.089(4) 0.018(4) 0.018(3) 0.076(4) C77 0.139(6) 0.113(6) 0.098(7) 0.026(6) 0.014(5) 0.079(5) C78 0.139(7) 0.114(4) 0.105(7) 0.028(6) 0.013(6) 0.075(5) N7 0.135(5) 0.113(4) 0.099(4) 0.025(4) 0.016(4) 0.076(4) C271 0.128(4) 0.109(3) 0.087(4) 0.017(4) 0.018(3) 0.076(4) C272 0.128(5) 0.111(4) 0.089(4) 0.016(3) 0.017(3) 0.076(4) C273 0.129(5) 0.112(4) 0.093(4) 0.019(3) 0.017(3) 0.076(4) C274 0.132(5) 0.111(3) 0.095(4) 0.022(3) 0.017(3) 0.076(4) C275 0.131(5) 0.109(4) 0.092(4) 0.018(4) 0.019(3) 0.076(4) C276 0.130(5) 0.109(4) 0.088(4) 0.017(4) 0.019(3) 0.076(4) C277 0.142(7) 0.113(6) 0.101(6) 0.030(5) 0.015(5) 0.073(6) C278 0.139(7) 0.111(5) 0.103(6) 0.029(5) 0.017(6) 0.074(5) N207 0.136(5) 0.113(4) 0.101(4) 0.025(4) 0.015(4) 0.076(4) C81 0.096(3) 0.097(5) 0.090(3) 0.015(4) 0.020(4) 0.047(3) C82 0.096(4) 0.100(5) 0.088(4) 0.015(4) 0.021(4) 0.042(4) C83 0.098(4) 0.100(5) 0.087(4) 0.013(4) 0.021(4) 0.041(4) C84 0.098(4) 0.101(5) 0.086(4) 0.011(4) 0.022(4) 0.040(4) C85 0.097(4) 0.099(4) 0.086(4) 0.013(4) 0.022(4) 0.040(4) C86 0.096(3) 0.099(4) 0.087(4) 0.013(4) 0.023(4) 0.043(4) C87 0.099(7) 0.113(7) 0.081(6) 0.010(6) 0.025(5) 0.038(6) C88 0.101(5) 0.113(6) 0.091(6) 0.007(6) 0.025(5) 0.029(5) N8 0.100(4) 0.105(5) 0.088(4) 0.008(4) 0.023(4) 0.035(4) C281 0.096(3) 0.097(5) 0.090(4) 0.015(4) 0.021(4) 0.046(3) C282 0.097(4) 0.099(5) 0.088(4) 0.015(4) 0.021(4) 0.044(4) C283 0.098(4) 0.100(5) 0.086(4) 0.013(4) 0.022(4) 0.040(4) C284 0.098(4) 0.102(5) 0.086(4) 0.012(4) 0.022(4) 0.038(4) C285 0.097(4) 0.100(5) 0.087(4) 0.014(4) 0.022(4) 0.039(4) C286 0.095(3) 0.099(5) 0.088(4) 0.014(4) 0.022(4) 0.043(4) C287 0.097(6) 0.109(6) 0.086(5) 0.014(6) 0.023(5) 0.037(6) C288 0.096(5) 0.115(8) 0.086(7) 0.004(7) 0.022(6) 0.030(7) N208 0.099(4) 0.106(5) 0.088(4) 0.008(4) 0.023(4) 0.036(4) N11 0.062(3) 0.075(3) 0.115(3) 0.002(3) 0.018(2) 0.041(3) O11 0.060(2) 0.079(3) 0.109(3) -0.009(3) 0.015(3) 0.032(2) O12 0.068(4) 0.074(3) 0.135(5) 0.000(3) 0.026(3) 0.039(3) O13 0.064(3) 0.084(3) 0.114(3) 0.000(3) 0.022(2) 0.041(3) _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 C1 C4 1.535(13) . ? C1 P1 1.848(10) . ? C1 H1A 0.990 . ? C1 H1B 0.990 . ? C2 C4 1.569(12) . ? C2 P2 1.861(10) . ? C2 H2A 0.990 . ? C2 H2B 0.990 . ? C3 C4 1.505(14) . ? C3 P3 1.841(9) 3_565 ? C3 H3A 0.990 . ? C3 H3B 0.990 . ? C4 C5 1.531(12) . ? C5 H5A 0.980 . ? C5 H5B 0.980 . ? C5 H5C 0.980 . ? C6 C7 1.584(12) . ? C6 P4 1.870(11) . ? C7 C8 1.52(2) . ? C7 C6 1.584(12) 3_565 ? C7 C6 1.584(12) 2_665 ? C8 H8A 0.980 . ? C8 H8B 0.980 . ? C8 H8C 0.980 . ? P1 C211 1.796(10) . ? P1 C21 1.818(12) . ? P1 C11 1.832(12) . ? P1 C221 1.834(10) . ? P1 Ag1 2.434(3) . ? P2 C41 1.795(10) . ? P2 C241 1.806(13) . ? P2 C231 1.808(11) . ? P2 C31 1.814(12) . ? P2 Ag2 2.387(3) . ? P3 C51 1.794(10) . ? P3 C61 1.805(9) . ? P3 C261 1.806(14) . ? P3 C251 1.821(13) . ? P3 C3 1.841(9) 2_665 ? P3 Ag2 2.410(3) . ? P4 C71 1.785(12) . ? P4 C271 1.795(11) . ? P4 C81 1.802(10) . ? P4 C281 1.827(12) . ? P4 Ag1 2.413(3) . ? Ag1 O11 2.471(6) . ? Ag2 O13 2.414(7) . ? C11 C16 1.396(12) . ? C11 C12 1.399(12) . ? C12 C13 1.389(12) . ? C12 H12 0.950 . ? C13 C14 1.401(12) . ? C13 H13 0.950 . ? C14 N1 1.373(12) . ? C14 C15 1.389(12) . ? C15 C16 1.394(12) . ? C15 H15 0.950 . ? C16 H16 0.950 . ? C17 N1 1.475(13) . ? C17 H17A 0.980 . ? C17 H17B 0.980 . ? C17 H17C 0.980 . ? C18 N1 1.462(13) . ? C18 H18A 0.980 . ? C18 H18B 0.980 . ? C18 H18C 0.980 . ? C211 C216 1.386(11) . ? C211 C212 1.394(11) . ? C212 C213 1.370(11) . ? C212 H212 0.950 . ? C213 C214 1.396(10) . ? C213 H213 0.950 . ? C214 N201 1.369(10) . ? C214 C215 1.393(11) . ? C215 C216 1.391(11) . ? C215 H215 0.950 . ? C216 H216 0.950 . ? C217 N201 1.481(11) . ? C217 H21A 0.980 . ? C217 H21B 0.980 . ? C217 H21C 0.980 . ? C218 N201 1.440(11) . ? C218 H21D 0.980 . ? C218 H21E 0.980 . ? C218 H21F 0.980 . ? C21 C22 1.386(12) . ? C21 C26 1.391(12) . ? C22 C23 1.392(12) . ? C22 H22 0.950 . ? C23 C24 1.380(12) . ? C23 H23 0.950 . ? C24 N2 1.375(12) . ? C24 C25 1.397(12) . ? C25 C26 1.414(12) . ? C25 H25 0.950 . ? C26 H26 0.950 . ? C27 N2 1.458(12) . ? C27 H27A 0.980 . ? C27 H27B 0.980 . ? C27 H27C 0.980 . ? C28 N2 1.461(12) . ? C28 H28A 0.980 . ? C28 H28B 0.980 . ? C28 H28C 0.980 . ? C221 C226 1.385(11) . ? C221 C222 1.394(11) . ? C222 C223 1.394(11) . ? C222 H222 0.950 . ? C223 C224 1.390(11) . ? C223 H223 0.950 . ? C224 N202 1.363(11) . ? C224 C225 1.380(11) . ? C225 C226 1.409(11) . ? C225 H225 0.950 . ? C226 H226 0.950 . ? C227 N202 1.466(12) . ? C227 H22A 0.980 . ? C227 H22B 0.980 . ? C227 H22C 0.980 . ? C228 N202 1.461(12) . ? C228 H22D 0.980 . ? C228 H22E 0.980 . ? C228 H22F 0.980 . ? C31 C36 1.373(12) . ? C31 C32 1.390(12) . ? C32 C33 1.396(12) . ? C32 H32 0.950 . ? C33 C34 1.388(12) . ? C33 H33 0.950 . ? C34 N3 1.357(12) . ? C34 C35 1.396(12) . ? C35 C36 1.392(12) . ? C35 H35 0.950 . ? C36 H36 0.950 . ? C37 N3 1.459(12) . ? C37 H37A 0.980 . ? C37 H37B 0.980 . ? C37 H37C 0.980 . ? C38 N3 1.456(12) . ? C38 H38A 0.980 . ? C38 H38B 0.980 . ? C38 H38C 0.980 . ? C231 C236 1.373(12) . ? C231 C232 1.376(12) . ? C232 C233 1.388(12) . ? C232 H232 0.950 . ? C233 C234 1.390(12) . ? C233 H233 0.950 . ? C234 N203 1.359(12) . ? C234 C235 1.393(12) . ? C235 C236 1.395(12) . ? C235 H235 0.950 . ? C236 H236 0.950 . ? C237 N203 1.465(12) . ? C237 H23A 0.980 . ? C237 H23B 0.980 . ? C237 H23C 0.980 . ? C238 N203 1.460(12) . ? C238 H23D 0.980 . ? C238 H23E 0.980 . ? C238 H23F 0.980 . ? C41 C42 1.380(11) . ? C41 C46 1.389(11) . ? C42 C43 1.365(11) . ? C42 H42 0.950 . ? C43 C44 1.385(11) . ? C43 H43 0.950 . ? C44 N4 1.365(11) . ? C44 C45 1.375(11) . ? C45 C46 1.399(11) . ? C45 H45 0.950 . ? C46 H46 0.950 . ? C47 N4 1.475(11) . ? C47 H47A 0.980 . ? C47 H47B 0.980 . ? C47 H47C 0.980 . ? C48 N4 1.447(11) . ? C48 H48A 0.980 . ? C48 H48B 0.980 . ? C48 H48C 0.980 . ? C241 C242 1.387(13) . ? C241 C246 1.390(13) . ? C242 C243 1.380(13) . ? C242 H242 0.950 . ? C243 C244 1.388(12) . ? C243 H243 0.950 . ? C244 N204 1.369(12) . ? C244 C245 1.392(12) . ? C245 C246 1.386(13) . ? C245 H245 0.950 . ? C246 H246 0.950 . ? C247 N204 1.467(13) . ? C247 H24A 0.980 . ? C247 H24B 0.980 . ? C247 H24C 0.980 . ? C248 N204 1.455(13) . ? C248 H24D 0.980 . ? C248 H24E 0.980 . ? C248 H24F 0.980 . ? C51 C56 1.363(12) . ? C51 C52 1.365(11) . ? C52 C53 1.388(11) . ? C52 H52 0.950 . ? C53 C54 1.366(11) . ? C53 H53 0.950 . ? C54 N5 1.356(11) . ? C54 C55 1.392(11) . ? C55 C56 1.371(11) . ? C55 H55 0.950 . ? C56 H56 0.950 . ? C57 N5 1.463(11) . ? C57 H57A 0.980 . ? C57 H57B 0.980 . ? C57 H57C 0.980 . ? C58 N5 1.470(11) . ? C58 H58A 0.980 . ? C58 H58B 0.980 . ? C58 H58C 0.980 . ? C251 C252 1.381(13) . ? C251 C256 1.391(13) . ? C252 C253 1.405(13) . ? C252 H252 0.950 . ? C253 C254 1.391(12) . ? C253 H253 0.950 . ? C254 N205 1.360(12) . ? C254 C255 1.402(13) . ? C255 C256 1.389(13) . ? C255 H255 0.950 . ? C256 H256 0.950 . ? C257 N205 1.474(13) . ? C257 H25A 0.980 . ? C257 H25B 0.980 . ? C257 H25C 0.980 . ? C258 N205 1.475(13) . ? C258 H25D 0.980 . ? C258 H25E 0.980 . ? C258 H25F 0.980 . ? C61 C66 1.361(10) . ? C61 C62 1.392(9) . ? C62 C63 1.363(10) . ? C62 H62 0.950 . ? C63 C64 1.384(10) . ? C63 H63 0.950 . ? C64 N6 1.361(9) . ? C64 C65 1.401(9) . ? C65 C66 1.390(10) . ? C65 H65 0.950 . ? C66 H66 0.950 . ? C67 N6 1.447(9) . ? C67 H67A 0.980 . ? C67 H67B 0.980 . ? C67 H67C 0.980 . ? C68 N6 1.460(10) . ? C68 H68A 0.980 . ? C68 H68B 0.980 . ? C68 H68C 0.980 . ? C261 C266 1.382(13) . ? C261 C262 1.385(13) . ? C262 C263 1.385(13) . ? C262 H262 0.950 . ? C263 C264 1.385(13) . ? C263 H263 0.950 . ? C264 N206 1.369(13) . ? C264 C265 1.392(13) . ? C265 C266 1.392(13) . ? C265 H265 0.950 . ? C266 H266 0.950 . ? C267 N206 1.464(13) . ? C267 H26A 0.980 . ? C267 H26B 0.980 . ? C267 H26C 0.980 . ? C268 N206 1.471(14) . ? C268 H26D 0.980 . ? C268 H26E 0.980 . ? C268 H26F 0.980 . ? C71 C72 1.373(12) . ? C71 C76 1.390(12) . ? C72 C73 1.377(12) . ? C72 H72 0.950 . ? C73 C74 1.387(12) . ? C73 H73 0.950 . ? C74 N7 1.368(12) . ? C74 C75 1.402(12) . ? C75 C76 1.385(12) . ? C75 H75 0.950 . ? C76 H76 0.950 . ? C77 N7 1.475(12) . ? C77 H77A 0.980 . ? C77 H77B 0.980 . ? C77 H77C 0.980 . ? C78 N7 1.451(12) . ? C78 H78A 0.980 . ? C78 H78B 0.980 . ? C78 H78C 0.980 . ? C271 C272 1.364(12) . ? C271 C276 1.394(11) . ? C272 C273 1.373(12) . ? C272 H272 0.950 . ? C273 C274 1.395(11) . ? C273 H273 0.950 . ? C274 N207 1.368(11) . ? C274 C275 1.389(12) . ? C275 C276 1.379(11) . ? C275 H275 0.950 . ? C276 H276 0.950 . ? C277 N207 1.465(12) . ? C277 H27D 0.980 . ? C277 H27E 0.980 . ? C277 H27F 0.980 . ? C278 N207 1.464(12) . ? C278 H27G 0.980 . ? C278 H27H 0.980 . ? C278 H27I 0.980 . ? C81 C86 1.370(11) . ? C81 C82 1.404(11) . ? C82 C83 1.377(11) . ? C82 H82 0.950 . ? C83 C84 1.381(11) . ? C83 H83 0.950 . ? C84 N8 1.351(11) . ? C84 C85 1.383(11) . ? C85 C86 1.380(11) . ? C85 H85 0.950 . ? C86 H86 0.950 . ? C87 N8 1.437(11) . ? C87 H87A 0.980 . ? C87 H87B 0.980 . ? C87 H87C 0.980 . ? C88 N8 1.478(11) . ? C88 H88A 0.980 . ? C88 H88B 0.980 . ? C88 H88C 0.980 . ? C281 C286 1.381(12) . ? C281 C282 1.398(12) . ? C282 C283 1.386(12) . ? C282 H282 0.950 . ? C283 C284 1.385(12) . ? C283 H283 0.950 . ? C284 N208 1.354(12) . ? C284 C285 1.386(12) . ? C285 C286 1.370(12) . ? C285 H285 0.950 . ? C286 H286 0.950 . ? C287 N208 1.471(12) . ? C287 H28D 0.980 . ? C287 H28E 0.980 . ? C287 H28F 0.980 . ? C288 N208 1.461(12) . ? C288 H28G 0.980 . ? C288 H28H 0.980 . ? C288 H28I 0.980 . ? N11 O11 1.231(9) . ? N11 O12 1.235(9) . ? N11 O13 1.269(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 C4 C1 P1 122.3(6) . . ? C4 C1 H1A 106.7 . . ? P1 C1 H1A 106.7 . . ? C4 C1 H1B 106.7 . . ? P1 C1 H1B 106.7 . . ? H1A C1 H1B 106.6 . . ? C4 C2 P2 118.8(7) . . ? C4 C2 H2A 107.6 . . ? P2 C2 H2A 107.6 . . ? C4 C2 H2B 107.6 . . ? P2 C2 H2B 107.6 . . ? H2A C2 H2B 107.0 . . ? C4 C3 P3 120.9(7) . 3_565 ? C4 C3 H3A 107.1 . . ? P3 C3 H3A 107.1 3_565 . ? C4 C3 H3B 107.1 . . ? P3 C3 H3B 107.1 3_565 . ? H3A C3 H3B 106.8 . . ? C3 C4 C5 113.6(8) . . ? C3 C4 C1 109.8(7) . . ? C5 C4 C1 107.4(8) . . ? C3 C4 C2 111.4(8) . . ? C5 C4 C2 108.5(7) . . ? C1 C4 C2 105.8(8) . . ? C4 C5 H5A 109.5 . . ? C4 C5 H5B 109.5 . . ? H5A C5 H5B 109.5 . . ? C4 C5 H5C 109.5 . . ? H5A C5 H5C 109.5 . . ? H5B C5 H5C 109.5 . . ? C7 C6 P4 117.4(6) . . ? C8 C7 C6 111.7(7) . 3_565 ? C8 C7 C6 111.7(7) . 2_665 ? C6 C7 C6 107.2(8) 3_565 2_665 ? C8 C7 C6 111.7(7) . . ? C6 C7 C6 107.2(8) 3_565 . ? C6 C7 C6 107.2(8) 2_665 . ? C7 C8 H8A 109.5 . . ? C7 C8 H8B 109.5 . . ? H8A C8 H8B 109.5 . . ? C7 C8 H8C 109.5 . . ? H8A C8 H8C 109.5 . . ? H8B C8 H8C 109.5 . . ? C211 P1 C21 104.9(8) . . ? C21 P1 C11 103.0(14) . . ? C211 P1 C221 105.5(8) . . ? C11 P1 C221 104.2(14) . . ? C211 P1 C1 99.0(4) . . ? C21 P1 C1 109.9(10) . . ? C11 P1 C1 104.6(5) . . ? C221 P1 C1 103.1(7) . . ? C211 P1 Ag1 110.4(5) . . ? C21 P1 Ag1 105.9(10) . . ? C11 P1 Ag1 106.2(11) . . ? C221 P1 Ag1 111.7(7) . . ? C1 P1 Ag1 125.1(3) . . ? C41 P2 C231 100.9(9) . . ? C241 P2 C231 95.8(16) . . ? C41 P2 C31 106.0(10) . . ? C241 P2 C31 101.3(17) . . ? C41 P2 C2 99.9(8) . . ? C241 P2 C2 98.0(16) . . ? C231 P2 C2 110.7(6) . . ? C31 P2 C2 114.4(7) . . ? C41 P2 Ag2 108.6(3) . . ? C241 P2 Ag2 114.9(4) . . ? C231 P2 Ag2 116.9(8) . . ? C31 P2 Ag2 109.7(10) . . ? C2 P2 Ag2 117.0(3) . . ? C51 P3 C61 105.2(4) . . ? C51 P3 C261 94.3(12) . . ? C61 P3 C251 117.3(5) . . ? C261 P3 C251 106.9(12) . . ? C51 P3 C3 103.2(7) . 2_665 ? C61 P3 C3 103.3(4) . 2_665 ? C261 P3 C3 99.5(12) . 2_665 ? C251 P3 C3 103.8(13) . 2_665 ? C51 P3 Ag2 111.6(6) . . ? C61 P3 Ag2 112.0(3) . . ? C261 P3 Ag2 123.7(17) . . ? C251 P3 Ag2 100.8(12) . . ? C3 P3 Ag2 120.1(3) 2_665 . ? C71 P4 C81 98.7(5) . . ? C271 P4 C81 101.4(4) . . ? C71 P4 C281 101.3(7) . . ? C271 P4 C281 103.0(5) . . ? C71 P4 C6 99.4(9) . . ? C271 P4 C6 103.8(7) . . ? C81 P4 C6 104.6(6) . . ? C281 P4 C6 114.5(7) . . ? C71 P4 Ag1 118.7(7) . . ? C271 P4 Ag1 112.7(6) . . ? C81 P4 Ag1 115.3(6) . . ? C281 P4 Ag1 104.9(8) . . ? C6 P4 Ag1 117.2(3) . . ? P4 Ag1 P1 142.07(10) . . ? P4 Ag1 O11 99.18(17) . . ? P1 Ag1 O11 118.66(17) . . ? P2 Ag2 P3 154.54(11) . . ? P2 Ag2 O13 105.22(17) . . ? P3 Ag2 O13 98.32(16) . . ? C16 C11 C12 112.9(13) . . ? C16 C11 P1 126(2) . . ? C12 C11 P1 121(2) . . ? C13 C12 C11 126.1(15) . . ? C13 C12 H12 117.0 . . ? C11 C12 H12 117.0 . . ? C12 C13 C14 119.3(15) . . ? C12 C13 H13 120.4 . . ? C14 C13 H13 120.4 . . ? N1 C14 C15 122.1(15) . . ? N1 C14 C13 121.7(14) . . ? C15 C14 C13 116.2(13) . . ? C14 C15 C16 122.9(15) . . ? C14 C15 H15 118.5 . . ? C16 C15 H15 118.5 . . ? C15 C16 C11 122.5(15) . . ? C15 C16 H16 118.7 . . ? C11 C16 H16 118.7 . . ? N1 C17 H17A 109.5 . . ? N1 C17 H17B 109.5 . . ? H17A C17 H17B 109.5 . . ? N1 C17 H17C 109.5 . . ? H17A C17 H17C 109.5 . . ? H17B C17 H17C 109.5 . . ? N1 C18 H18A 109.5 . . ? N1 C18 H18B 109.5 . . ? H18A C18 H18B 109.5 . . ? N1 C18 H18C 109.5 . . ? H18A C18 H18C 109.5 . . ? H18B C18 H18C 109.5 . . ? C14 N1 C18 119.4(16) . . ? C14 N1 C17 116.8(14) . . ? C18 N1 C17 115.1(16) . . ? C216 C211 C212 118.5(10) . . ? C216 C211 P1 123.5(13) . . ? C212 C211 P1 118.0(12) . . ? C213 C212 C211 120.3(11) . . ? C213 C212 H212 119.9 . . ? C211 C212 H212 119.9 . . ? C212 C213 C214 121.4(11) . . ? C212 C213 H213 119.3 . . ? C214 C213 H213 119.3 . . ? N201 C214 C215 119.1(10) . . ? N201 C214 C213 122.0(10) . . ? C215 C214 C213 118.9(10) . . ? C214 C215 C216 119.2(11) . . ? C214 C215 H215 120.4 . . ? C216 C215 H215 120.4 . . ? C211 C216 C215 121.7(11) . . ? C211 C216 H216 119.1 . . ? C215 C216 H216 119.1 . . ? N201 C217 H21A 109.5 . . ? N201 C217 H21B 109.5 . . ? H21A C217 H21B 109.5 . . ? N201 C217 H21C 109.5 . . ? H21A C217 H21C 109.5 . . ? H21B C217 H21C 109.5 . . ? N201 C218 H21D 109.5 . . ? N201 C218 H21E 109.5 . . ? H21D C218 H21E 109.5 . . ? N201 C218 H21F 109.5 . . ? H21D C218 H21F 109.5 . . ? H21E C218 H21F 109.5 . . ? C214 N201 C218 120.9(10) . . ? C214 N201 C217 115.7(9) . . ? C218 N201 C217 117.9(11) . . ? C22 C21 C26 118.9(12) . . ? C22 C21 P1 125.9(17) . . ? C26 C21 P1 115.3(16) . . ? C21 C22 C23 120.0(14) . . ? C21 C22 H22 120.0 . . ? C23 C22 H22 120.0 . . ? C24 C23 C22 122.7(15) . . ? C24 C23 H23 118.6 . . ? C22 C23 H23 118.6 . . ? N2 C24 C23 118.9(13) . . ? N2 C24 C25 123.7(14) . . ? C23 C24 C25 117.4(12) . . ? C24 C25 C26 120.6(14) . . ? C24 C25 H25 119.7 . . ? C26 C25 H25 119.7 . . ? C21 C26 C25 120.5(14) . . ? C21 C26 H26 119.8 . . ? C25 C26 H26 119.8 . . ? N2 C27 H27A 109.5 . . ? N2 C27 H27B 109.5 . . ? H27A C27 H27B 109.5 . . ? N2 C27 H27C 109.5 . . ? H27A C27 H27C 109.5 . . ? H27B C27 H27C 109.5 . . ? N2 C28 H28A 109.5 . . ? N2 C28 H28B 109.5 . . ? H28A C28 H28B 109.5 . . ? N2 C28 H28C 109.5 . . ? H28A C28 H28C 109.5 . . ? H28B C28 H28C 109.5 . . ? C24 N2 C27 120.9(14) . . ? C24 N2 C28 120.5(14) . . ? C27 N2 C28 118.1(15) . . ? C226 C221 C222 115.8(10) . . ? C226 C221 P1 120.9(12) . . ? C222 C221 P1 123.2(12) . . ? C221 C222 C223 124.7(12) . . ? C221 C222 H222 117.7 . . ? C223 C222 H222 117.7 . . ? C224 C223 C222 119.4(12) . . ? C224 C223 H223 120.3 . . ? C222 C223 H223 120.3 . . ? N202 C224 C225 122.4(11) . . ? N202 C224 C223 121.2(11) . . ? C225 C224 C223 116.4(11) . . ? C224 C225 C226 124.2(12) . . ? C224 C225 H225 117.9 . . ? C226 C225 H225 117.9 . . ? C221 C226 C225 119.5(12) . . ? C221 C226 H226 120.2 . . ? C225 C226 H226 120.2 . . ? N202 C227 H22A 109.5 . . ? N202 C227 H22B 109.5 . . ? H22A C227 H22B 109.5 . . ? N202 C227 H22C 109.5 . . ? H22A C227 H22C 109.5 . . ? H22B C227 H22C 109.5 . . ? N202 C228 H22D 109.5 . . ? N202 C228 H22E 109.5 . . ? H22D C228 H22E 109.5 . . ? N202 C228 H22F 109.5 . . ? H22D C228 H22F 109.5 . . ? H22E C228 H22F 109.5 . . ? C224 N202 C228 118.0(12) . . ? C224 N202 C227 121.5(12) . . ? C228 N202 C227 118.8(12) . . ? C36 C31 C32 116.5(13) . . ? C36 C31 P2 123.6(18) . . ? C32 C31 P2 119.9(18) . . ? C31 C32 C33 123.2(14) . . ? C31 C32 H32 118.4 . . ? C33 C32 H32 118.4 . . ? C34 C33 C32 119.4(14) . . ? C34 C33 H33 120.3 . . ? C32 C33 H33 120.3 . . ? N3 C34 C33 121.6(14) . . ? N3 C34 C35 120.5(14) . . ? C33 C34 C35 117.9(13) . . ? C36 C35 C34 121.3(15) . . ? C36 C35 H35 119.4 . . ? C34 C35 H35 119.4 . . ? C31 C36 C35 121.7(15) . . ? C31 C36 H36 119.1 . . ? C35 C36 H36 119.1 . . ? N3 C37 H37A 109.5 . . ? N3 C37 H37B 109.5 . . ? H37A C37 H37B 109.5 . . ? N3 C37 H37C 109.5 . . ? H37A C37 H37C 109.5 . . ? H37B C37 H37C 109.5 . . ? N3 C38 H38A 109.5 . . ? N3 C38 H38B 109.5 . . ? H38A C38 H38B 109.5 . . ? N3 C38 H38C 109.5 . . ? H38A C38 H38C 109.5 . . ? H38B C38 H38C 109.5 . . ? C34 N3 C38 118.9(15) . . ? C34 N3 C37 119.4(14) . . ? C38 N3 C37 119.0(15) . . ? C236 C231 C232 119.2(12) . . ? C236 C231 P2 120.7(16) . . ? C232 C231 P2 120.1(15) . . ? C231 C232 C233 121.9(14) . . ? C231 C232 H232 119.1 . . ? C233 C232 H232 119.1 . . ? C232 C233 C234 118.8(14) . . ? C232 C233 H233 120.6 . . ? C234 C233 H233 120.6 . . ? N203 C234 C233 118.8(13) . . ? N203 C234 C235 121.4(13) . . ? C233 C234 C235 119.7(12) . . ? C234 C235 C236 119.9(13) . . ? C234 C235 H235 120.0 . . ? C236 C235 H235 120.0 . . ? C231 C236 C235 120.4(13) . . ? C231 C236 H236 119.8 . . ? C235 C236 H236 119.8 . . ? N203 C237 H23A 109.5 . . ? N203 C237 H23B 109.5 . . ? H23A C237 H23B 109.5 . . ? N203 C237 H23C 109.5 . . ? H23A C237 H23C 109.5 . . ? H23B C237 H23C 109.5 . . ? N203 C238 H23D 109.5 . . ? N203 C238 H23E 109.5 . . ? H23D C238 H23E 109.5 . . ? N203 C238 H23F 109.5 . . ? H23D C238 H23F 109.5 . . ? H23E C238 H23F 109.5 . . ? C234 N203 C238 120.6(14) . . ? C234 N203 C237 116.0(13) . . ? C238 N203 C237 117.9(14) . . ? C42 C41 C46 114.5(10) . . ? C42 C41 P2 120.7(14) . . ? C46 C41 P2 124.8(14) . . ? C43 C42 C41 122.4(12) . . ? C43 C42 H42 118.8 . . ? C41 C42 H42 118.8 . . ? C42 C43 C44 123.2(12) . . ? C42 C43 H43 118.4 . . ? C44 C43 H43 118.4 . . ? N4 C44 C45 126.3(12) . . ? N4 C44 C43 117.8(11) . . ? C45 C44 C43 116.0(10) . . ? C44 C45 C46 120.4(12) . . ? C44 C45 H45 119.8 . . ? C46 C45 H45 119.8 . . ? C41 C46 C45 123.5(12) . . ? C41 C46 H46 118.2 . . ? C45 C46 H46 118.2 . . ? N4 C47 H47A 109.5 . . ? N4 C47 H47B 109.5 . . ? H47A C47 H47B 109.5 . . ? N4 C47 H47C 109.5 . . ? H47A C47 H47C 109.5 . . ? H47B C47 H47C 109.5 . . ? N4 C48 H48A 109.5 . . ? N4 C48 H48B 109.5 . . ? H48A C48 H48B 109.5 . . ? N4 C48 H48C 109.5 . . ? H48A C48 H48C 109.5 . . ? H48B C48 H48C 109.5 . . ? C44 N4 C48 118.0(11) . . ? C44 N4 C47 121.0(11) . . ? C48 N4 C47 120.8(11) . . ? C242 C241 C246 114.8(14) . . ? C242 C241 P2 118(3) . . ? C246 C241 P2 128(3) . . ? C243 C242 C241 122.0(16) . . ? C243 C242 H242 119.0 . . ? C241 C242 H242 119.0 . . ? C242 C243 C244 122.8(16) . . ? C242 C243 H243 118.6 . . ? C244 C243 H243 118.6 . . ? N204 C244 C243 121.9(15) . . ? N204 C244 C245 122.1(15) . . ? C243 C244 C245 115.9(13) . . ? C246 C245 C244 120.5(16) . . ? C246 C245 H245 119.7 . . ? C244 C245 H245 119.7 . . ? C245 C246 C241 123.9(16) . . ? C245 C246 H246 118.1 . . ? C241 C246 H246 118.1 . . ? N204 C247 H24A 109.5 . . ? N204 C247 H24B 109.5 . . ? H24A C247 H24B 109.5 . . ? N204 C247 H24C 109.5 . . ? H24A C247 H24C 109.5 . . ? H24B C247 H24C 109.5 . . ? N204 C248 H24D 109.5 . . ? N204 C248 H24E 109.5 . . ? H24D C248 H24E 109.5 . . ? N204 C248 H24F 109.5 . . ? H24D C248 H24F 109.5 . . ? H24E C248 H24F 109.5 . . ? C244 N204 C248 117.7(15) . . ? C244 N204 C247 118.8(16) . . ? C248 N204 C247 120.8(17) . . ? C56 C51 C52 117.3(11) . . ? C56 C51 P3 118.6(12) . . ? C52 C51 P3 124.1(13) . . ? C51 C52 C53 121.7(13) . . ? C51 C52 H52 119.2 . . ? C53 C52 H52 119.2 . . ? C54 C53 C52 121.5(13) . . ? C54 C53 H53 119.2 . . ? C52 C53 H53 119.2 . . ? N5 C54 C53 123.2(12) . . ? N5 C54 C55 120.7(12) . . ? C53 C54 C55 116.0(11) . . ? C56 C55 C54 122.0(13) . . ? C56 C55 H55 119.0 . . ? C54 C55 H55 119.0 . . ? C51 C56 C55 121.5(13) . . ? C51 C56 H56 119.3 . . ? C55 C56 H56 119.3 . . ? N5 C57 H57A 109.5 . . ? N5 C57 H57B 109.5 . . ? H57A C57 H57B 109.5 . . ? N5 C57 H57C 109.5 . . ? H57A C57 H57C 109.5 . . ? H57B C57 H57C 109.5 . . ? N5 C58 H58A 109.5 . . ? N5 C58 H58B 109.5 . . ? H58A C58 H58B 109.5 . . ? N5 C58 H58C 109.5 . . ? H58A C58 H58C 109.5 . . ? H58B C58 H58C 109.5 . . ? C54 N5 C57 120.4(12) . . ? C54 N5 C58 119.9(12) . . ? C57 N5 C58 119.5(12) . . ? C252 C251 C256 115.3(14) . . ? C252 C251 P3 117(2) . . ? C256 C251 P3 128(2) . . ? C251 C252 C253 123.8(16) . . ? C251 C252 H252 118.1 . . ? C253 C252 H252 118.1 . . ? C254 C253 C252 120.4(16) . . ? C254 C253 H253 119.8 . . ? C252 C253 H253 119.8 . . ? N205 C254 C253 123.2(16) . . ? N205 C254 C255 120.6(16) . . ? C253 C254 C255 116.1(14) . . ? C256 C255 C254 122.2(16) . . ? C256 C255 H255 118.9 . . ? C254 C255 H255 118.9 . . ? C251 C256 C255 122.2(16) . . ? C251 C256 H256 118.9 . . ? C255 C256 H256 118.9 . . ? N205 C257 H25A 109.5 . . ? N205 C257 H25B 109.5 . . ? H25A C257 H25B 109.5 . . ? N205 C257 H25C 109.5 . . ? H25A C257 H25C 109.5 . . ? H25B C257 H25C 109.5 . . ? N205 C258 H25D 109.5 . . ? N205 C258 H25E 109.5 . . ? H25D C258 H25E 109.5 . . ? N205 C258 H25F 109.5 . . ? H25D C258 H25F 109.5 . . ? H25E C258 H25F 109.5 . . ? C254 N205 C258 122.7(16) . . ? C254 N205 C257 118.7(16) . . ? C258 N205 C257 115.5(17) . . ? C66 C61 C62 116.7(8) . . ? C66 C61 P3 120.5(7) . . ? C62 C61 P3 122.8(7) . . ? C63 C62 C61 122.2(9) . . ? C63 C62 H62 118.9 . . ? C61 C62 H62 118.9 . . ? C62 C63 C64 120.9(8) . . ? C62 C63 H63 119.6 . . ? C64 C63 H63 119.6 . . ? N6 C64 C63 121.6(8) . . ? N6 C64 C65 120.3(8) . . ? C63 C64 C65 118.1(8) . . ? C66 C65 C64 119.1(9) . . ? C66 C65 H65 120.5 . . ? C64 C65 H65 120.5 . . ? C61 C66 C65 123.0(8) . . ? C61 C66 H66 118.5 . . ? C65 C66 H66 118.5 . . ? N6 C67 H67A 109.5 . . ? N6 C67 H67B 109.5 . . ? H67A C67 H67B 109.5 . . ? N6 C67 H67C 109.5 . . ? H67A C67 H67C 109.5 . . ? H67B C67 H67C 109.5 . . ? N6 C68 H68A 109.5 . . ? N6 C68 H68B 109.5 . . ? H68A C68 H68B 109.5 . . ? N6 C68 H68C 109.5 . . ? H68A C68 H68C 109.5 . . ? H68B C68 H68C 109.5 . . ? C64 N6 C67 120.6(8) . . ? C64 N6 C68 119.3(8) . . ? C67 N6 C68 116.3(8) . . ? C266 C261 C262 117.0(16) . . ? C266 C261 P3 109(3) . . ? C262 C261 P3 134(3) . . ? C261 C262 C263 122.2(17) . . ? C261 C262 H262 118.9 . . ? C263 C262 H262 118.9 . . ? C264 C263 C262 121.1(16) . . ? C264 C263 H263 119.5 . . ? C262 C263 H263 119.5 . . ? N206 C264 C263 122.5(17) . . ? N206 C264 C265 120.5(17) . . ? C263 C264 C265 116.9(15) . . ? C264 C265 C266 121.6(16) . . ? C264 C265 H265 119.2 . . ? C266 C265 H265 119.2 . . ? C261 C266 C265 121.2(17) . . ? C261 C266 H266 119.4 . . ? C265 C266 H266 119.4 . . ? N206 C267 H26A 109.5 . . ? N206 C267 H26B 109.5 . . ? H26A C267 H26B 109.5 . . ? N206 C267 H26C 109.5 . . ? H26A C267 H26C 109.5 . . ? H26B C267 H26C 109.5 . . ? N206 C268 H26D 109.5 . . ? N206 C268 H26E 109.5 . . ? H26D C268 H26E 109.5 . . ? N206 C268 H26F 109.5 . . ? H26D C268 H26F 109.5 . . ? H26E C268 H26F 109.5 . . ? C264 N206 C267 119.0(19) . . ? C264 N206 C268 116(2) . . ? C267 N206 C268 116(2) . . ? C72 C71 C76 118.5(13) . . ? C72 C71 P4 127.9(16) . . ? C76 C71 P4 113.6(15) . . ? C71 C72 C73 119.4(15) . . ? C71 C72 H72 120.3 . . ? C73 C72 H72 120.3 . . ? C72 C73 C74 124.3(15) . . ? C72 C73 H73 117.9 . . ? C74 C73 H73 117.9 . . ? N7 C74 C73 122.1(14) . . ? N7 C74 C75 122.5(14) . . ? C73 C74 C75 115.4(13) . . ? C76 C75 C74 121.1(14) . . ? C76 C75 H75 119.5 . . ? C74 C75 H75 119.5 . . ? C75 C76 C71 121.4(14) . . ? C75 C76 H76 119.3 . . ? C71 C76 H76 119.3 . . ? N7 C77 H77A 109.5 . . ? N7 C77 H77B 109.5 . . ? H77A C77 H77B 109.5 . . ? N7 C77 H77C 109.5 . . ? H77A C77 H77C 109.5 . . ? H77B C77 H77C 109.5 . . ? N7 C78 H78A 109.5 . . ? N7 C78 H78B 109.5 . . ? H78A C78 H78B 109.5 . . ? N7 C78 H78C 109.5 . . ? H78A C78 H78C 109.5 . . ? H78B C78 H78C 109.5 . . ? C74 N7 C78 121.1(14) . . ? C74 N7 C77 121.5(14) . . ? C78 N7 C77 117.3(14) . . ? C272 C271 C276 113.8(11) . . ? C272 C271 P4 120.2(13) . . ? C276 C271 P4 126.0(13) . . ? C271 C272 C273 125.7(13) . . ? C271 C272 H272 117.2 . . ? C273 C272 H272 117.2 . . ? C272 C273 C274 120.1(13) . . ? C272 C273 H273 119.9 . . ? C274 C273 H273 119.9 . . ? N207 C274 C275 121.4(12) . . ? N207 C274 C273 123.0(12) . . ? C275 C274 C273 115.6(11) . . ? C276 C275 C274 122.4(13) . . ? C276 C275 H275 118.8 . . ? C274 C275 H275 118.8 . . ? C275 C276 C271 122.4(13) . . ? C275 C276 H276 118.8 . . ? C271 C276 H276 118.8 . . ? N207 C277 H27D 109.5 . . ? N207 C277 H27E 109.5 . . ? H27D C277 H27E 109.5 . . ? N207 C277 H27F 109.5 . . ? H27D C277 H27F 109.5 . . ? H27E C277 H27F 109.5 . . ? N207 C278 H27G 109.5 . . ? N207 C278 H27H 109.5 . . ? H27G C278 H27H 109.5 . . ? N207 C278 H27I 109.5 . . ? H27G C278 H27I 109.5 . . ? H27H C278 H27I 109.5 . . ? C274 N207 C278 119.7(12) . . ? C274 N207 C277 117.0(12) . . ? C278 N207 C277 117.1(12) . . ? C86 C81 C82 117.2(10) . . ? C86 C81 P4 119.6(11) . . ? C82 C81 P4 123.2(11) . . ? C83 C82 C81 118.4(12) . . ? C83 C82 H82 120.8 . . ? C81 C82 H82 120.8 . . ? C82 C83 C84 125.1(13) . . ? C82 C83 H83 117.5 . . ? C84 C83 H83 117.5 . . ? N8 C84 C83 123.9(11) . . ? N8 C84 C85 120.9(11) . . ? C83 C84 C85 115.2(11) . . ? C86 C85 C84 121.1(12) . . ? C86 C85 H85 119.4 . . ? C84 C85 H85 119.4 . . ? C81 C86 C85 123.0(12) . . ? C81 C86 H86 118.5 . . ? C85 C86 H86 118.5 . . ? N8 C87 H87A 109.5 . . ? N8 C87 H87B 109.5 . . ? H87A C87 H87B 109.5 . . ? N8 C87 H87C 109.5 . . ? H87A C87 H87C 109.5 . . ? H87B C87 H87C 109.5 . . ? N8 C88 H88A 109.5 . . ? N8 C88 H88B 109.5 . . ? H88A C88 H88B 109.5 . . ? N8 C88 H88C 109.5 . . ? H88A C88 H88C 109.5 . . ? H88B C88 H88C 109.5 . . ? C84 N8 C87 121.4(11) . . ? C84 N8 C88 118.4(11) . . ? C87 N8 C88 119.8(12) . . ? C286 C281 C282 115.7(12) . . ? C286 C281 P4 122.3(15) . . ? C282 C281 P4 122.0(15) . . ? C283 C282 C281 120.6(14) . . ? C283 C282 H282 119.7 . . ? C281 C282 H282 119.7 . . ? C284 C283 C282 123.3(14) . . ? C284 C283 H283 118.4 . . ? C282 C283 H283 118.4 . . ? N208 C284 C283 123.1(13) . . ? N208 C284 C285 121.6(13) . . ? C283 C284 C285 115.4(12) . . ? C286 C285 C284 121.8(14) . . ? C286 C285 H285 119.1 . . ? C284 C285 H285 119.1 . . ? C285 C286 C281 123.2(14) . . ? C285 C286 H286 118.4 . . ? C281 C286 H286 118.4 . . ? N208 C287 H28D 109.5 . . ? N208 C287 H28E 109.5 . . ? H28D C287 H28E 109.5 . . ? N208 C287 H28F 109.5 . . ? H28D C287 H28F 109.5 . . ? H28E C287 H28F 109.5 . . ? N208 C288 H28G 109.5 . . ? N208 C288 H28H 109.5 . . ? H28G C288 H28H 109.5 . . ? N208 C288 H28I 109.5 . . ? H28G C288 H28I 109.5 . . ? H28H C288 H28I 109.5 . . ? C284 N208 C288 120.5(13) . . ? C284 N208 C287 116.9(14) . . ? C288 N208 C287 120.8(15) . . ? O11 N11 O12 118.0(8) . . ? O11 N11 O13 123.2(8) . . ? O12 N11 O13 118.6(8) . . ? N11 O11 Ag1 101.7(5) . . ? N11 O13 Ag2 123.6(6) . . ? _diffrn_measured_fraction_theta_max 0.882 _diffrn_reflns_theta_full 25.00 _diffrn_measured_fraction_theta_full 0.955 _refine_diff_density_max 0.828 _refine_diff_density_min -1.209 _refine_diff_density_rms 0.140 #===END data_2006src1215sq _database_code_depnum_ccdc_archive 'CCDC 818384' #TrackingRef '- cc-revised.cif' #There was some highly disordered solvent in the structure. #This was removed from the calculations using the SQUEEZE program, #together with the uncoordinated tosylate anions, which could not #be located. _audit_creation_method SHELXL-97 _chemical_name_systematic ; ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'C233 H297 Ag6 N24 O9 P12 S3 3+,3 C7 H7 O3 S -' _chemical_formula_sum 'C254 H318 Ag6 N24 O18 P12 S6' _chemical_formula_weight 5206.68 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' P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Ag Ag -0.8971 1.1015 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting cubic _symmetry_space_group_name_H-M 'P a -3' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, -y, z+1/2' '-x, y+1/2, -z+1/2' 'x+1/2, -y+1/2, -z' 'z, x, y' 'z+1/2, -x+1/2, -y' '-z+1/2, -x, y+1/2' '-z, x+1/2, -y+1/2' 'y, z, x' '-y, z+1/2, -x+1/2' 'y+1/2, -z+1/2, -x' '-y+1/2, -z, x+1/2' '-x, -y, -z' 'x-1/2, y, -z-1/2' 'x, -y-1/2, z-1/2' '-x-1/2, y-1/2, z' '-z, -x, -y' '-z-1/2, x-1/2, y' 'z-1/2, x, -y-1/2' 'z, -x-1/2, y-1/2' '-y, -z, -x' 'y, -z-1/2, x-1/2' '-y-1/2, z-1/2, x' 'y-1/2, z, -x-1/2' _cell_length_a 39.4527(8) _cell_length_b 39.4527(8) _cell_length_c 39.4527(8) _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 90.00 _cell_volume 61409(2) _cell_formula_units_Z 8 _cell_measurement_temperature 120(2) _cell_measurement_reflns_used 12637 _cell_measurement_theta_min 0.998 _cell_measurement_theta_max 27.485 _exptl_crystal_description Block _exptl_crystal_colour Colourless _exptl_crystal_size_max 0.36 _exptl_crystal_size_mid 0.36 _exptl_crystal_size_min 0.24 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.126 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 21696 _exptl_absorpt_coefficient_mu 0.53 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.839 _exptl_absorpt_correction_T_max 0.889 _exptl_absorpt_process_details 'SADABS V2.10 (Sheldrick, G.M., 2003)' _exptl_special_details ; SADABS was used to perform the Absorption correction Parameter refinement on 54178 reflections reduced R(int) from 0.0823 to 0.0487 Ratio of minimum to maximum apparent transmission: 0.756184 The given Tmin and Tmax were generated using the SHELX SIZE command ; _diffrn_ambient_temperature 120(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'Bruker-Nonius FR591 rotating anode' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'Bruker-Nonius KappaCCD' _diffrn_measurement_method '\f & \w scans' _diffrn_detector_area_resol_mean 9.091 _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 149637 _diffrn_reflns_av_R_equivalents 0.1093 _diffrn_reflns_av_sigmaI/netI 0.1628 _diffrn_reflns_limit_h_min -51 _diffrn_reflns_limit_h_max 49 _diffrn_reflns_limit_k_min -38 _diffrn_reflns_limit_k_max 29 _diffrn_reflns_limit_l_min -27 _diffrn_reflns_limit_l_max 50 _diffrn_reflns_theta_min 2.92 _diffrn_reflns_theta_max 27.48 _reflns_number_total 22890 _reflns_number_gt 6751 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'COLLECT (Hooft, R.W.W., 1998)' _computing_cell_refinement 'DENZO (Otwinowski & Minor, 1997) & COLLECT (Hooft, R.W.W., 1998)' #Although determined using DirAx, the cell is refined in the HKL #package during data reduction _computing_data_reduction 'DENZO (Otwinowski & Minor, 1997) & COLLECT (Hooft, R.W.W., 1998)' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1997a)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997b)' _computing_molecular_graphics 'ORTEP3 for Windows (Farrugia, 1997)' _computing_publication_material 'WinGX (Farrugia, 1999)' _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.2000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment constr _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 22890 _refine_ls_number_parameters 1421 _refine_ls_number_restraints 5610 _refine_ls_R_factor_all 0.2195 _refine_ls_R_factor_gt 0.1112 _refine_ls_wR_factor_ref 0.3610 _refine_ls_wR_factor_gt 0.3148 _refine_ls_goodness_of_fit_ref 0.892 _refine_ls_restrained_S_all 0.860 _refine_ls_shift/su_max 0.004 _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 0.080618(17) 0.321022(18) 0.713696(18) 0.0835(3) Uani 1 1 d U A . Ag2 Ag 0.172139(18) 0.203114(18) 0.712704(18) 0.0866(3) Uani 1 1 d U A . C1 C 0.0759(2) 0.2404(2) 0.6666(2) 0.087(2) Uani 1 1 d U A . H1A H 0.0836 0.2282 0.6871 0.104 Uiso 1 1 calc R . . H1B H 0.0590 0.2256 0.6553 0.104 Uiso 1 1 calc R . . C2 C 0.1214(2) 0.2081(2) 0.63617(19) 0.086(2) Uani 1 1 d U B . H2A H 0.1409 0.2108 0.6205 0.103 Uiso 1 1 calc R . . H2B H 0.1039 0.1954 0.6236 0.103 Uiso 1 1 calc R . . C3 C 0.10764(19) 0.4041(2) 0.7410(2) 0.084(2) Uani 1 1 d U A . H3A H 0.1126 0.4120 0.7178 0.101 Uiso 1 1 calc R . . H3B H 0.1000 0.4242 0.7540 0.101 Uiso 1 1 calc R . . C4 C 0.1073(2) 0.2431(2) 0.6421(2) 0.080(2) Uani 1 1 d U . . C5 C 0.1354(2) 0.2674(2) 0.6575(2) 0.087(3) Uani 1 1 d U . . H5A H 0.1560 0.2661 0.6436 0.130 Uiso 1 1 calc R . . H5B H 0.1407 0.2604 0.6807 0.130 Uiso 1 1 calc R . . H5C H 0.1270 0.2908 0.6576 0.130 Uiso 1 1 calc R . . P1 P 0.05383(6) 0.27732(6) 0.68076(6) 0.0791(7) Uani 1 1 d DU . . P2 P 0.13531(6) 0.18146(6) 0.66932(6) 0.0848(7) Uani 1 1 d DU . . P3 P 0.07263(6) 0.37650(7) 0.73808(7) 0.0915(7) Uani 1 1 d DU . . C6 C 0.23708(19) 0.21603(19) 0.77692(18) 0.0682(19) Uani 1 1 d U B . H6A H 0.2216 0.2292 0.7916 0.082 Uiso 1 1 calc R . . H6B H 0.2523 0.2033 0.7923 0.082 Uiso 1 1 calc R . . C7 C 0.25878(19) 0.24122(19) 0.75878(19) 0.068(3) Uani 1 3 d SU . . C8 C 0.23587(19) 0.26413(19) 0.73587(19) 0.085(4) Uani 1 3 d SU . . H8A H 0.2286 0.2841 0.7488 0.127 Uiso 0.33 1 calc PR . . H8B H 0.2159 0.2512 0.7286 0.127 Uiso 0.33 1 calc PR . . H8C H 0.2488 0.2714 0.7159 0.127 Uiso 0.33 1 calc PR . . P4 P 0.21121(6) 0.18491(5) 0.75539(6) 0.0730(6) Uani 1 1 d DU . . C11 C 0.0295(3) 0.2969(9) 0.6475(4) 0.102(7) Uani 0.32(3) 1 d PDU A 1 C12 C 0.0135(6) 0.2721(7) 0.6277(6) 0.105(7) Uani 0.32(3) 1 d PDU A 1 H12 H 0.0170 0.2489 0.6334 0.126 Uiso 0.32(3) 1 calc PR A 1 C13 C -0.0064(6) 0.2791(6) 0.6010(6) 0.126(7) Uani 0.32(3) 1 d PDU A 1 H13 H -0.0164 0.2609 0.5888 0.151 Uiso 0.32(3) 1 calc PR A 1 C14 C -0.0131(5) 0.3129(5) 0.5903(5) 0.117(6) Uani 0.32(3) 1 d PDU A 1 C15 C 0.0030(8) 0.3380(6) 0.6104(6) 0.113(7) Uani 0.32(3) 1 d PDU A 1 H15 H -0.0002 0.3612 0.6048 0.135 Uiso 0.32(3) 1 calc PR A 1 C16 C 0.0228(7) 0.3302(8) 0.6370(6) 0.120(8) Uani 0.32(3) 1 d PDU A 1 H16 H 0.0328 0.3482 0.6494 0.144 Uiso 0.32(3) 1 calc PR A 1 C17 C -0.0453(10) 0.2930(7) 0.5400(8) 0.125(12) Uani 0.32(3) 1 d PDU A 1 H17A H -0.0273 0.2762 0.5370 0.187 Uiso 0.32(3) 1 calc PR A 1 H17B H -0.0513 0.3028 0.5180 0.187 Uiso 0.32(3) 1 calc PR A 1 H17C H -0.0653 0.2820 0.5499 0.187 Uiso 0.32(3) 1 calc PR A 1 C18 C -0.0313(8) 0.3540(7) 0.5462(6) 0.148(13) Uani 0.32(3) 1 d PDU A 1 H18A H -0.0371 0.3718 0.5626 0.222 Uiso 0.32(3) 1 calc PR A 1 H18B H -0.0474 0.3547 0.5273 0.222 Uiso 0.32(3) 1 calc PR A 1 H18C H -0.0083 0.3576 0.5377 0.222 Uiso 0.32(3) 1 calc PR A 1 N11 N -0.0334(6) 0.3203(6) 0.5631(5) 0.117(8) Uani 0.32(3) 1 d PDU A 1 C111 C 0.02888(18) 0.2879(4) 0.6443(2) 0.098(4) Uani 0.68(3) 1 d PDU A 2 C112 C 0.0074(3) 0.2682(3) 0.6238(3) 0.096(4) Uani 0.68(3) 1 d PDU A 2 H112 H 0.0049 0.2449 0.6291 0.115 Uiso 0.68(3) 1 calc PR A 2 C113 C -0.0097(3) 0.2806(3) 0.5971(3) 0.124(5) Uani 0.68(3) 1 d PDU A 2 H113 H -0.0239 0.2658 0.5845 0.149 Uiso 0.68(3) 1 calc PR A 2 C114 C -0.0073(3) 0.3151(3) 0.5870(3) 0.118(4) Uani 0.68(3) 1 d PDU A 2 C115 C 0.0144(4) 0.3350(3) 0.6078(3) 0.116(5) Uani 0.68(3) 1 d PDU A 2 H115 H 0.0171 0.3583 0.6027 0.139 Uiso 0.68(3) 1 calc PR A 2 C116 C 0.0311(3) 0.3219(4) 0.6345(3) 0.107(5) Uani 0.68(3) 1 d PDU A 2 H116 H 0.0452 0.3366 0.6474 0.128 Uiso 0.68(3) 1 calc PR A 2 C117 C -0.0529(6) 0.3100(7) 0.5438(6) 0.208(12) Uani 0.68(3) 1 d PDU A 2 H11A H -0.0445 0.2893 0.5328 0.312 Uiso 0.68(3) 1 calc PR A 2 H11B H -0.0636 0.3246 0.5268 0.312 Uiso 0.68(3) 1 calc PR A 2 H11C H -0.0696 0.3039 0.5612 0.312 Uiso 0.68(3) 1 calc PR A 2 C118 C -0.0247(6) 0.3654(5) 0.5538(5) 0.176(10) Uani 0.68(3) 1 d PDU A 2 H11D H -0.0335 0.3700 0.5311 0.265 Uiso 0.68(3) 1 calc PR A 2 H11E H -0.0017 0.3744 0.5557 0.265 Uiso 0.68(3) 1 calc PR A 2 H11F H -0.0393 0.3764 0.5707 0.265 Uiso 0.68(3) 1 calc PR A 2 N111 N -0.0242(4) 0.3283(4) 0.5599(3) 0.137(5) Uani 0.68(3) 1 d PDU A 2 C21 C 0.02320(13) 0.2599(2) 0.70881(15) 0.092(3) Uani 0.813(7) 1 d PDU A 2 C22 C 0.00646(19) 0.2821(2) 0.7312(2) 0.122(4) Uani 0.813(7) 1 d PDU A 2 H22 H 0.0122 0.3054 0.7303 0.147 Uiso 0.813(7) 1 calc PR A 2 C23 C -0.0171(2) 0.2722(2) 0.7535(2) 0.136(4) Uani 0.813(7) 1 d PDU A 2 H23 H -0.0272 0.2889 0.7677 0.163 Uiso 0.813(7) 1 calc PR A 2 C24 C -0.02772(18) 0.2379(2) 0.75691(19) 0.130(4) Uani 0.813(7) 1 d PDU A 2 C25 C -0.0108(2) 0.2155(2) 0.7344(2) 0.137(5) Uani 0.813(7) 1 d PDU A 2 H25 H -0.0163 0.1920 0.7351 0.164 Uiso 0.813(7) 1 calc PR A 2 C26 C 0.01275(19) 0.2261(2) 0.7121(2) 0.116(4) Uani 0.813(7) 1 d PDU A 2 H26 H 0.0229 0.2096 0.6978 0.140 Uiso 0.813(7) 1 calc PR A 2 C27 C -0.0684(3) 0.2531(4) 0.8026(4) 0.178(6) Uani 0.813(7) 1 d PDU A 2 H27A H -0.0511 0.2660 0.8149 0.267 Uiso 0.813(7) 1 calc PR A 2 H27B H -0.0828 0.2411 0.8189 0.267 Uiso 0.813(7) 1 calc PR A 2 H27C H -0.0823 0.2686 0.7891 0.267 Uiso 0.813(7) 1 calc PR A 2 C28 C -0.0684(4) 0.1945(3) 0.7788(5) 0.201(8) Uani 0.813(7) 1 d PDU A 2 H28A H -0.0702 0.1870 0.7552 0.301 Uiso 0.813(7) 1 calc PR A 2 H28B H -0.0911 0.1962 0.7888 0.301 Uiso 0.813(7) 1 calc PR A 2 H28C H -0.0548 0.1781 0.7917 0.301 Uiso 0.813(7) 1 calc PR A 2 N21 N -0.05167(19) 0.2282(3) 0.7799(2) 0.152(4) Uani 0.813(7) 1 d PDU A 2 C121 C 0.0382(5) 0.2593(4) 0.7207(4) 0.106(6) Uani 0.187(7) 1 d PDU A 1 C122 C 0.0452(5) 0.2466(10) 0.7532(6) 0.135(11) Uani 0.187(7) 1 d PDU A 1 H122 H 0.0682 0.2459 0.7604 0.162 Uiso 0.187(7) 1 calc PR A 1 C123 C 0.0214(5) 0.2353(9) 0.7747(5) 0.131(11) Uani 0.187(7) 1 d PDU A 1 H123 H 0.0283 0.2270 0.7963 0.157 Uiso 0.187(7) 1 calc PR A 1 C124 C -0.0137(5) 0.2353(7) 0.7667(5) 0.151(8) Uani 0.187(7) 1 d PDU A 1 C125 C -0.0208(5) 0.2481(9) 0.7338(5) 0.143(8) Uani 0.187(7) 1 d PDU A 1 H125 H -0.0437 0.2489 0.7264 0.172 Uiso 0.187(7) 1 calc PR A 1 C126 C 0.0035(6) 0.2591(7) 0.7127(4) 0.128(8) Uani 0.187(7) 1 d PDU A 1 H126 H -0.0031 0.2673 0.6911 0.154 Uiso 0.187(7) 1 calc PR A 1 C127 C -0.0422(14) 0.2377(16) 0.8231(8) 0.21(2) Uani 0.187(7) 1 d PDU A 1 H12A H -0.0625 0.2521 0.8240 0.309 Uiso 0.187(7) 1 calc PR A 1 H12B H -0.0222 0.2512 0.8289 0.309 Uiso 0.187(7) 1 calc PR A 1 H12C H -0.0446 0.2190 0.8392 0.309 Uiso 0.187(7) 1 calc PR A 1 C128 C -0.0532(7) 0.1894(7) 0.7844(11) 0.148(17) Uani 0.187(7) 1 d PDU A 1 H12D H -0.0561 0.1843 0.7603 0.222 Uiso 0.187(7) 1 calc PR A 1 H12E H -0.0753 0.1886 0.7958 0.222 Uiso 0.187(7) 1 calc PR A 1 H12F H -0.0380 0.1726 0.7947 0.222 Uiso 0.187(7) 1 calc PR A 1 N121 N -0.0384(6) 0.2238(8) 0.7883(6) 0.155(10) Uani 0.187(7) 1 d PDU A 1 C31 C 0.16031(19) 0.1490(3) 0.6502(2) 0.132(4) Uani 0.735(9) 1 d PDU B 2 C32 C 0.1590(3) 0.1152(3) 0.6613(3) 0.168(6) Uani 0.735(9) 1 d PDU B 2 H32 H 0.1443 0.1099 0.6797 0.201 Uiso 0.735(9) 1 calc PR B 2 C33 C 0.1772(3) 0.0899(3) 0.6477(3) 0.174(6) Uani 0.735(9) 1 d PDU B 2 H33 H 0.1747 0.0676 0.6567 0.209 Uiso 0.735(9) 1 calc PR B 2 C34 C 0.2002(3) 0.0951(3) 0.6204(3) 0.202(7) Uani 0.735(9) 1 d PDU B 2 C35 C 0.2013(3) 0.1293(3) 0.6092(3) 0.191(8) Uani 0.735(9) 1 d PDU B 2 H35 H 0.2160 0.1348 0.5909 0.229 Uiso 0.735(9) 1 calc PR B 2 C36 C 0.1828(3) 0.1540(3) 0.6231(3) 0.160(6) Uani 0.735(9) 1 d PDU B 2 H36 H 0.1849 0.1763 0.6141 0.192 Uiso 0.735(9) 1 calc PR B 2 C37 C 0.2200(6) 0.0356(3) 0.6230(6) 0.261(12) Uani 0.735(9) 1 d PDU B 2 H37A H 0.2347 0.0205 0.6099 0.392 Uiso 0.735(9) 1 calc PR B 2 H37B H 0.1971 0.0260 0.6241 0.392 Uiso 0.735(9) 1 calc PR B 2 H37C H 0.2290 0.0379 0.6461 0.392 Uiso 0.735(9) 1 calc PR B 2 C38 C 0.2484(7) 0.0759(5) 0.5841(8) 0.39(2) Uani 0.735(9) 1 d PDU B 2 H38A H 0.2442 0.0964 0.5707 0.591 Uiso 0.735(9) 1 calc PR B 2 H38B H 0.2517 0.0566 0.5689 0.591 Uiso 0.735(9) 1 calc PR B 2 H38C H 0.2687 0.0791 0.5980 0.591 Uiso 0.735(9) 1 calc PR B 2 N31 N 0.2188(3) 0.0694(3) 0.6065(3) 0.235(8) Uani 0.735(9) 1 d PDU B 2 C131 C 0.1515(3) 0.1449(3) 0.6469(3) 0.129(6) Uani 0.265(9) 1 d PDU B 1 C132 C 0.1735(5) 0.1214(4) 0.6621(5) 0.167(8) Uani 0.265(9) 1 d PDU B 1 H132 H 0.1800 0.1250 0.6850 0.201 Uiso 0.265(9) 1 calc PR B 1 C133 C 0.1859(6) 0.0940(5) 0.6462(5) 0.184(8) Uani 0.265(9) 1 d PDU B 1 H133 H 0.2006 0.0794 0.6583 0.220 Uiso 0.265(9) 1 calc PR B 1 C134 C 0.1780(5) 0.0860(4) 0.6119(5) 0.192(9) Uani 0.265(9) 1 d PDU B 1 C135 C 0.1557(7) 0.1099(5) 0.5966(4) 0.166(11) Uani 0.265(9) 1 d PDU B 1 H135 H 0.1492 0.1065 0.5737 0.200 Uiso 0.265(9) 1 calc PR B 1 C136 C 0.1436(6) 0.1371(5) 0.6132(3) 0.143(9) Uani 0.265(9) 1 d PDU B 1 H136 H 0.1287 0.1518 0.6013 0.171 Uiso 0.265(9) 1 calc PR B 1 C137 C 0.2185(6) 0.0372(5) 0.6090(8) 0.212(18) Uani 0.265(9) 1 d PDU B 1 H13A H 0.2127 0.0132 0.6067 0.318 Uiso 0.265(9) 1 calc PR B 1 H13B H 0.2221 0.0427 0.6330 0.318 Uiso 0.265(9) 1 calc PR B 1 H13C H 0.2394 0.0419 0.5963 0.318 Uiso 0.265(9) 1 calc PR B 1 C138 C 0.1869(12) 0.0547(8) 0.5579(6) 0.23(2) Uani 0.265(9) 1 d PDU B 1 H13D H 0.1901 0.0309 0.5515 0.346 Uiso 0.265(9) 1 calc PR B 1 H13E H 0.2040 0.0687 0.5466 0.346 Uiso 0.265(9) 1 calc PR B 1 H13F H 0.1642 0.0621 0.5510 0.346 Uiso 0.265(9) 1 calc PR B 1 N131 N 0.1905(6) 0.0583(5) 0.5953(6) 0.190(12) Uani 0.265(9) 1 d PDU B 1 C41 C 0.09838(15) 0.16359(11) 0.68829(16) 0.115(3) Uani 1 1 d DU B . C42 C 0.07358(18) 0.14455(19) 0.6716(2) 0.168(5) Uani 1 1 d DU . . H42 H 0.0762 0.1405 0.6480 0.201 Uiso 1 1 calc R B . C43 C 0.04620(19) 0.1317(2) 0.6874(2) 0.179(5) Uani 1 1 d DU B . H43 H 0.0304 0.1189 0.6745 0.215 Uiso 1 1 calc R . . C44 C 0.03987(19) 0.13622(19) 0.7225(2) 0.184(5) Uani 1 1 d DU . . C45 C 0.06502(18) 0.1556(2) 0.7394(2) 0.151(4) Uani 1 1 d DU B . H45 H 0.0626 0.1600 0.7629 0.181 Uiso 1 1 calc R . . C46 C 0.09199(17) 0.16794(19) 0.72304(17) 0.121(3) Uani 1 1 d DU . . H46 H 0.1080 0.1805 0.7359 0.145 Uiso 1 1 calc R B . C47 C -0.0069(4) 0.0943(5) 0.7256(4) 0.370(14) Uani 1 1 d DU . . H47A H -0.0279 0.0912 0.7385 0.555 Uiso 1 1 calc R B . H47B H 0.0069 0.0738 0.7273 0.555 Uiso 1 1 calc R . . H47C H -0.0124 0.0986 0.7018 0.555 Uiso 1 1 calc R . . C48 C 0.0114(3) 0.1252(4) 0.7773(3) 0.253(8) Uani 1 1 d DU . . H48A H 0.0328 0.1165 0.7865 0.379 Uiso 1 1 calc R B . H48B H -0.0075 0.1115 0.7858 0.379 Uiso 1 1 calc R . . H48C H 0.0083 0.1488 0.7845 0.379 Uiso 1 1 calc R . . N41 N 0.0123(2) 0.1236(2) 0.7396(3) 0.263(7) Uani 1 1 d DU B . C51 C 0.0417(2) 0.4002(3) 0.71268(18) 0.135(6) Uani 0.568(9) 1 d PDU A 2 C52 C 0.0147(3) 0.3832(3) 0.6968(4) 0.155(6) Uani 0.568(9) 1 d PDU A 2 H52 H 0.0131 0.3593 0.6997 0.187 Uiso 0.568(9) 1 calc PR A 2 C53 C -0.0089(3) 0.3986(3) 0.6777(4) 0.166(7) Uani 0.568(9) 1 d PDU A 2 H53 H -0.0263 0.3852 0.6679 0.199 Uiso 0.568(9) 1 calc PR A 2 C54 C -0.0092(3) 0.4341(3) 0.6717(3) 0.179(7) Uani 0.568(9) 1 d PDU A 2 C55 C 0.0182(3) 0.4512(3) 0.6878(4) 0.201(9) Uani 0.568(9) 1 d PDU A 2 H55 H 0.0200 0.4750 0.6850 0.242 Uiso 0.568(9) 1 calc PR A 2 C56 C 0.0415(3) 0.4352(3) 0.7067(4) 0.177(7) Uani 0.568(9) 1 d PDU A 2 H56 H 0.0590 0.4485 0.7166 0.213 Uiso 0.568(9) 1 calc PR A 2 C57 C -0.0629(5) 0.4319(5) 0.6386(8) 0.248(15) Uani 0.568(9) 1 d PDU A 2 H57A H -0.0822 0.4475 0.6373 0.372 Uiso 0.568(9) 1 calc PR A 2 H57B H -0.0686 0.4128 0.6534 0.372 Uiso 0.568(9) 1 calc PR A 2 H57C H -0.0576 0.4234 0.6158 0.372 Uiso 0.568(9) 1 calc PR A 2 C58 C -0.0267(5) 0.4832(5) 0.6357(7) 0.220(12) Uani 0.568(9) 1 d PDU A 2 H58A H -0.0387 0.5012 0.6479 0.329 Uiso 0.568(9) 1 calc PR A 2 H58B H -0.0348 0.4823 0.6122 0.329 Uiso 0.568(9) 1 calc PR A 2 H58C H -0.0023 0.4880 0.6358 0.329 Uiso 0.568(9) 1 calc PR A 2 N51 N -0.0330(3) 0.4501(3) 0.6524(3) 0.170(7) Uani 0.568(9) 1 d PDU A 2 C151 C 0.0534(5) 0.3960(2) 0.7021(4) 0.152(6) Uani 0.432(9) 1 d PDU A 1 C152 C 0.0183(5) 0.3969(4) 0.7081(3) 0.177(8) Uani 0.432(9) 1 d PDU A 1 H152 H 0.0101 0.3878 0.7289 0.213 Uiso 0.432(9) 1 calc PR A 1 C153 C -0.0044(4) 0.4099(5) 0.6863(4) 0.169(7) Uani 0.432(9) 1 d PDU A 1 H153 H -0.0277 0.4096 0.6923 0.203 Uiso 0.432(9) 1 calc PR A 1 C154 C 0.0052(4) 0.4242(3) 0.6547(4) 0.174(8) Uani 0.432(9) 1 d PDU A 1 C155 C 0.0407(4) 0.4232(5) 0.6486(4) 0.170(9) Uani 0.432(9) 1 d PDU A 1 H155 H 0.0491 0.4322 0.6279 0.204 Uiso 0.432(9) 1 calc PR A 1 C156 C 0.0628(4) 0.4100(5) 0.6708(5) 0.156(8) Uani 0.432(9) 1 d PDU A 1 H156 H 0.0862 0.4103 0.6651 0.187 Uiso 0.432(9) 1 calc PR A 1 C157 C -0.0491(5) 0.4182(6) 0.6236(7) 0.219(17) Uani 0.432(9) 1 d PDU A 1 H15A H -0.0567 0.4054 0.6435 0.329 Uiso 0.432(9) 1 calc PR A 1 H15B H -0.0442 0.4025 0.6050 0.329 Uiso 0.432(9) 1 calc PR A 1 H15C H -0.0669 0.4340 0.6167 0.329 Uiso 0.432(9) 1 calc PR A 1 C158 C -0.0071(6) 0.4606(7) 0.6046(6) 0.234(18) Uani 0.432(9) 1 d PDU A 1 H15D H -0.0257 0.4763 0.5992 0.352 Uiso 0.432(9) 1 calc PR A 1 H15E H -0.0014 0.4473 0.5844 0.352 Uiso 0.432(9) 1 calc PR A 1 H15F H 0.0128 0.4736 0.6118 0.352 Uiso 0.432(9) 1 calc PR A 1 N151 N -0.0178(4) 0.4374(4) 0.6323(4) 0.167(8) Uani 0.432(9) 1 d PDU A 1 C61 C 0.05500(18) 0.3794(7) 0.7784(3) 0.135(6) Uani 0.486(17) 1 d PDU A 1 C62 C 0.0445(4) 0.4094(6) 0.7944(4) 0.178(8) Uani 0.486(17) 1 d PDU A 1 H62 H 0.0470 0.4302 0.7824 0.213 Uiso 0.486(17) 1 calc PR A 1 C63 C 0.0310(5) 0.4105(5) 0.8257(5) 0.211(8) Uani 0.486(17) 1 d PDU A 1 H63 H 0.0245 0.4319 0.8348 0.253 Uiso 0.486(17) 1 calc PR A 1 C64 C 0.0262(4) 0.3809(6) 0.8456(3) 0.232(9) Uani 0.486(17) 1 d PDU A 1 C65 C 0.0368(4) 0.3506(6) 0.8293(4) 0.211(8) Uani 0.486(17) 1 d PDU A 1 H65 H 0.0343 0.3297 0.8411 0.253 Uiso 0.486(17) 1 calc PR A 1 C66 C 0.0501(4) 0.3502(6) 0.7981(4) 0.168(8) Uani 0.486(17) 1 d PDU A 1 H66 H 0.0567 0.3290 0.7887 0.202 Uiso 0.486(17) 1 calc PR A 1 C67 C -0.0048(7) 0.4133(7) 0.8893(6) 0.247(15) Uani 0.486(17) 1 d PDU A 1 H67A H -0.0259 0.4167 0.8765 0.370 Uiso 0.486(17) 1 calc PR A 1 H67B H 0.0103 0.4327 0.8857 0.370 Uiso 0.486(17) 1 calc PR A 1 H67C H -0.0101 0.4113 0.9135 0.370 Uiso 0.486(17) 1 calc PR A 1 C68 C -0.0054(6) 0.3508(7) 0.8906(6) 0.309(15) Uani 0.486(17) 1 d PDU A 1 H68A H 0.0065 0.3425 0.9108 0.464 Uiso 0.486(17) 1 calc PR A 1 H68B H -0.0054 0.3332 0.8731 0.464 Uiso 0.486(17) 1 calc PR A 1 H68C H -0.0288 0.3566 0.8966 0.464 Uiso 0.486(17) 1 calc PR A 1 N61 N 0.0121(4) 0.3817(7) 0.8774(4) 0.260(10) Uani 0.486(17) 1 d PDU A 1 C161 C 0.0519(2) 0.3714(7) 0.7787(3) 0.136(6) Uani 0.514(17) 1 d PDU A 2 C162 C 0.0463(5) 0.3966(6) 0.8033(5) 0.188(8) Uani 0.514(17) 1 d PDU A 2 H162 H 0.0540 0.4189 0.7985 0.225 Uiso 0.514(17) 1 calc PR A 2 C163 C 0.0308(6) 0.3911(6) 0.8331(5) 0.217(8) Uani 0.514(17) 1 d PDU A 2 H163 H 0.0280 0.4095 0.8484 0.260 Uiso 0.514(17) 1 calc PR A 2 C164 C 0.0184(4) 0.3586(6) 0.8425(4) 0.237(9) Uani 0.514(17) 1 d PDU A 2 C165 C 0.0240(5) 0.3331(5) 0.8177(5) 0.213(9) Uani 0.514(17) 1 d PDU A 2 H165 H 0.0165 0.3106 0.8223 0.256 Uiso 0.514(17) 1 calc PR A 2 C166 C 0.0397(5) 0.3394(6) 0.7882(4) 0.171(8) Uani 0.514(17) 1 d PDU A 2 H166 H 0.0426 0.3211 0.7728 0.205 Uiso 0.514(17) 1 calc PR A 2 C167 C -0.0143(10) 0.3801(8) 0.8917(7) 0.297(16) Uani 0.514(17) 1 d PDU A 2 H16A H 0.0010 0.3997 0.8926 0.446 Uiso 0.514(17) 1 calc PR A 2 H16B H -0.0195 0.3725 0.9148 0.446 Uiso 0.514(17) 1 calc PR A 2 H16C H -0.0354 0.3866 0.8802 0.446 Uiso 0.514(17) 1 calc PR A 2 C168 C -0.0160(10) 0.3191(7) 0.8766(8) 0.299(18) Uani 0.514(17) 1 d PDU A 2 H16D H -0.0342 0.3217 0.8934 0.449 Uiso 0.514(17) 1 calc PR A 2 H16E H 0.0000 0.3017 0.8844 0.449 Uiso 0.514(17) 1 calc PR A 2 H16F H -0.0257 0.3123 0.8548 0.449 Uiso 0.514(17) 1 calc PR A 2 N161 N 0.0022(5) 0.3520(7) 0.8726(4) 0.289(11) Uani 0.514(17) 1 d PDU A 2 C71 C 0.23967(12) 0.15363(11) 0.73944(17) 0.087(2) Uani 1 1 d DU B . C72 C 0.26306(17) 0.13596(15) 0.75955(18) 0.113(3) Uani 1 1 d DU . . H72 H 0.2639 0.1409 0.7831 0.136 Uiso 1 1 calc R B . C73 C 0.28429(17) 0.11247(16) 0.74721(19) 0.105(3) Uani 1 1 d DU B . H73 H 0.2995 0.1014 0.7623 0.126 Uiso 1 1 calc R . . C74 C 0.28476(17) 0.10352(16) 0.71224(17) 0.135(4) Uani 1 1 d DU . . C75 C 0.26105(17) 0.12152(16) 0.69202(17) 0.100(3) Uani 1 1 d DU B . H75 H 0.2601 0.1169 0.6684 0.120 Uiso 1 1 calc R . . C76 C 0.23992(16) 0.14483(16) 0.70507(18) 0.102(3) Uani 1 1 d DU . . H76 H 0.2244 0.1559 0.6903 0.123 Uiso 1 1 calc R B . C77 C 0.3325(3) 0.0625(3) 0.7195(3) 0.213(7) Uani 1 1 d DU . . H77A H 0.3526 0.0770 0.7213 0.320 Uiso 1 1 calc R B . H77B H 0.3386 0.0411 0.7085 0.320 Uiso 1 1 calc R . . H77C H 0.3236 0.0579 0.7422 0.320 Uiso 1 1 calc R . . C78 C 0.3034(4) 0.0675(3) 0.6638(2) 0.241(8) Uani 1 1 d DU . . H78A H 0.2807 0.0579 0.6603 0.361 Uiso 1 1 calc R B . H78B H 0.3205 0.0500 0.6597 0.361 Uiso 1 1 calc R . . H78C H 0.3068 0.0864 0.6480 0.361 Uiso 1 1 calc R . . N71 N 0.30638(18) 0.07997(16) 0.6991(2) 0.161(4) Uani 1 1 d DU B . C81 C 0.1887(7) 0.1613(3) 0.7871(6) 0.104(5) Uani 0.39(3) 1 d PDU B 1 C82 C 0.1570(7) 0.1454(6) 0.7844(6) 0.115(7) Uani 0.39(3) 1 d PDU B 1 H82 H 0.1453 0.1469 0.7634 0.138 Uiso 0.39(3) 1 calc PR B 1 C83 C 0.1422(6) 0.1282(6) 0.8098(6) 0.131(7) Uani 0.39(3) 1 d PDU B 1 H83 H 0.1207 0.1180 0.8060 0.157 Uiso 0.39(3) 1 calc PR B 1 C84 C 0.1576(7) 0.1246(6) 0.8422(5) 0.148(7) Uani 0.39(3) 1 d PDU B 1 C85 C 0.1897(7) 0.1406(8) 0.8450(6) 0.141(8) Uani 0.39(3) 1 d PDU B 1 H85 H 0.2016 0.1393 0.8659 0.169 Uiso 0.39(3) 1 calc PR B 1 C86 C 0.2039(6) 0.1576(6) 0.8191(7) 0.119(7) Uani 0.39(3) 1 d PDU B 1 H86 H 0.2254 0.1677 0.8227 0.143 Uiso 0.39(3) 1 calc PR B 1 C87 C 0.1108(9) 0.0880(12) 0.8628(11) 0.203(15) Uani 0.39(3) 1 d PDU B 1 H87A H 0.0925 0.1039 0.8576 0.305 Uiso 0.39(3) 1 calc PR B 1 H87B H 0.1051 0.0752 0.8834 0.305 Uiso 0.39(3) 1 calc PR B 1 H87C H 0.1138 0.0722 0.8439 0.305 Uiso 0.39(3) 1 calc PR B 1 C88 C 0.1643(12) 0.0920(10) 0.8955(7) 0.195(16) Uani 0.39(3) 1 d PDU B 1 H88A H 0.1882 0.0933 0.8889 0.292 Uiso 0.39(3) 1 calc PR B 1 H88B H 0.1580 0.0682 0.8988 0.292 Uiso 0.39(3) 1 calc PR B 1 H88C H 0.1609 0.1044 0.9167 0.292 Uiso 0.39(3) 1 calc PR B 1 N81 N 0.1429(9) 0.1071(7) 0.8684(6) 0.159(9) Uani 0.39(3) 1 d PDU B 1 C181 C 0.1888(4) 0.1642(3) 0.7888(4) 0.101(4) Uani 0.61(3) 1 d PDU B 2 C182 C 0.1605(4) 0.1452(4) 0.7786(4) 0.105(5) Uani 0.61(3) 1 d PDU B 2 H182 H 0.1551 0.1444 0.7551 0.127 Uiso 0.61(3) 1 calc PR B 2 C183 C 0.1407(4) 0.1279(4) 0.8002(4) 0.127(5) Uani 0.61(3) 1 d PDU B 2 H183 H 0.1220 0.1155 0.7914 0.152 Uiso 0.61(3) 1 calc PR B 2 C184 C 0.1465(4) 0.1274(4) 0.8358(4) 0.144(6) Uani 0.61(3) 1 d PDU B 2 C185 C 0.1751(5) 0.1467(4) 0.8461(4) 0.129(6) Uani 0.61(3) 1 d PDU B 2 H185 H 0.1807 0.1476 0.8695 0.155 Uiso 0.61(3) 1 calc PR B 2 C186 C 0.1946(5) 0.1637(4) 0.8239(5) 0.113(5) Uani 0.61(3) 1 d PDU B 2 H186 H 0.2134 0.1761 0.8324 0.135 Uiso 0.61(3) 1 calc PR B 2 C187 C 0.0993(6) 0.0870(7) 0.8436(8) 0.215(13) Uani 0.61(3) 1 d PDU B 2 H18D H 0.0793 0.1004 0.8375 0.322 Uiso 0.61(3) 1 calc PR B 2 H18E H 0.0930 0.0700 0.8607 0.322 Uiso 0.61(3) 1 calc PR B 2 H18F H 0.1080 0.0755 0.8233 0.322 Uiso 0.61(3) 1 calc PR B 2 C188 C 0.1386(9) 0.0981(7) 0.8912(5) 0.236(13) Uani 0.61(3) 1 d PDU B 2 H18G H 0.1618 0.1064 0.8947 0.354 Uiso 0.61(3) 1 calc PR B 2 H18H H 0.1385 0.0733 0.8920 0.354 Uiso 0.61(3) 1 calc PR B 2 H18I H 0.1239 0.1070 0.9091 0.354 Uiso 0.61(3) 1 calc PR B 2 N181 N 0.1260(5) 0.1097(4) 0.8576(5) 0.156(7) Uani 0.61(3) 1 d PDU B 2 C91 C 0.1169(3) 0.2472(4) 0.8070(3) 0.112(8) Uani 0.145(7) 1 d PDU A 1 C92 C 0.0939(8) 0.2642(7) 0.8267(6) 0.121(11) Uani 0.145(7) 1 d PDU A 1 H92 H 0.0850 0.2854 0.8195 0.145 Uiso 0.145(7) 1 calc PR A 1 C93 C 0.0842(8) 0.2505(8) 0.8566(6) 0.138(14) Uani 0.145(7) 1 d PDU A 1 H93 H 0.0682 0.2631 0.8695 0.166 Uiso 0.145(7) 1 calc PR A 1 C94 C 0.0949(5) 0.2204(7) 0.8703(5) 0.127(12) Uani 0.145(7) 1 d PDU A 1 C95 C 0.1185(10) 0.2027(7) 0.8503(7) 0.130(10) Uani 0.145(7) 1 d PDU A 1 H95 H 0.1272 0.1816 0.8578 0.156 Uiso 0.145(7) 1 calc PR A 1 C96 C 0.1297(9) 0.2171(6) 0.8173(6) 0.119(9) Uani 0.145(7) 1 d PDU A 1 H96 H 0.1457 0.2052 0.8036 0.143 Uiso 0.145(7) 1 calc PR A 1 C97 C 0.0831(5) 0.2059(8) 0.9043(5) 0.15(2) Uani 0.145(7) 1 d PDU A 1 H97A H 0.0588 0.2008 0.9032 0.224 Uiso 0.145(7) 1 calc PR A 1 H97B H 0.0871 0.2227 0.9223 0.224 Uiso 0.145(7) 1 calc PR A 1 H97C H 0.0958 0.1852 0.9094 0.224 Uiso 0.145(7) 1 calc PR A 1 C191 C 0.1025(3) 0.2409(2) 0.7940(2) 0.117(4) Uani 0.855(7) 1 d PDU A 2 C192 C 0.0679(3) 0.2428(3) 0.7925(3) 0.125(5) Uani 0.855(7) 1 d PDU A 2 H192 H 0.0572 0.2576 0.7768 0.150 Uiso 0.855(7) 1 calc PR A 2 C193 C 0.0491(4) 0.2233(3) 0.8136(3) 0.153(6) Uani 0.855(7) 1 d PDU A 2 H193 H 0.0252 0.2253 0.8117 0.184 Uiso 0.855(7) 1 calc PR A 2 C194 C 0.0610(4) 0.2010(3) 0.8374(3) 0.155(6) Uani 0.855(7) 1 d PDU A 2 C195 C 0.0965(4) 0.1988(3) 0.8392(3) 0.133(4) Uani 0.855(7) 1 d PDU A 2 H195 H 0.1068 0.1839 0.8550 0.159 Uiso 0.855(7) 1 calc PR A 2 C196 C 0.1179(3) 0.2199(3) 0.8164(3) 0.111(4) Uani 0.855(7) 1 d PDU A 2 H196 H 0.1419 0.2187 0.8176 0.133 Uiso 0.855(7) 1 calc PR A 2 C197 C 0.0387(4) 0.1796(3) 0.8609(3) 0.233(10) Uani 0.855(7) 1 d PDU A 2 H19A H 0.0383 0.1898 0.8835 0.349 Uiso 0.855(7) 1 calc PR A 2 H19B H 0.0479 0.1565 0.8623 0.349 Uiso 0.855(7) 1 calc PR A 2 H19C H 0.0156 0.1787 0.8518 0.349 Uiso 0.855(7) 1 calc PR A 2 O91 O 0.11007(15) 0.29694(15) 0.76185(14) 0.0915(17) Uani 1 1 d U . . O92 O 0.12997(15) 0.24320(17) 0.73712(17) 0.112(2) Uani 1 1 d U . . O93 O 0.16262(15) 0.2697(2) 0.78258(15) 0.112(2) Uani 1 1 d U . . S91 S 0.12971(6) 0.26504(7) 0.76781(6) 0.0925(8) Uani 1 1 d DU A . 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 0.0729(5) 0.0900(5) 0.0877(5) 0.0070(4) -0.0158(4) -0.0150(4) Ag2 0.0876(5) 0.0792(5) 0.0929(6) 0.0069(4) -0.0234(4) -0.0067(4) C1 0.088(5) 0.095(5) 0.076(6) 0.021(4) 0.009(4) -0.025(4) C2 0.103(7) 0.084(5) 0.071(5) 0.006(4) -0.004(4) -0.012(4) C3 0.071(5) 0.092(6) 0.090(6) -0.013(5) -0.010(4) 0.002(4) C4 0.083(6) 0.090(5) 0.066(5) 0.014(4) -0.002(4) -0.007(4) C5 0.081(6) 0.083(6) 0.095(7) 0.003(5) 0.023(5) -0.024(5) P1 0.0638(14) 0.0983(17) 0.0752(15) 0.0051(12) 0.0016(11) -0.0165(12) P2 0.0935(18) 0.0859(17) 0.0751(16) 0.0117(12) -0.0112(13) -0.0171(13) P3 0.0813(17) 0.0902(18) 0.1032(19) 0.0029(14) -0.0177(14) -0.0117(13) C6 0.071(5) 0.077(5) 0.057(5) 0.006(3) 0.004(3) 0.009(4) C7 0.068(3) 0.068(3) 0.068(3) 0.003(3) -0.003(3) 0.003(3) C8 0.085(4) 0.085(4) 0.085(4) 0.012(4) -0.012(4) 0.012(4) P4 0.0801(15) 0.0678(14) 0.0712(14) 0.0085(11) 0.0021(11) 0.0022(11) C11 0.060(14) 0.137(14) 0.109(12) 0.025(10) -0.017(10) -0.027(10) C12 0.052(14) 0.168(12) 0.095(14) -0.005(12) -0.013(10) -0.012(13) C13 0.087(15) 0.188(11) 0.101(14) 0.009(12) -0.021(11) -0.004(14) C14 0.051(12) 0.193(12) 0.108(12) 0.019(10) -0.009(10) -0.012(12) C15 0.030(15) 0.182(12) 0.126(14) 0.032(11) -0.025(11) -0.005(12) C16 0.081(16) 0.157(12) 0.121(16) 0.045(12) -0.033(12) -0.020(14) C17 0.14(3) 0.13(2) 0.10(2) 0.016(16) -0.054(19) 0.05(2) C18 0.19(3) 0.18(2) 0.08(2) 0.037(17) 0.03(2) -0.07(3) N11 0.071(15) 0.174(16) 0.105(14) 0.029(11) -0.017(11) -0.034(14) C111 0.060(8) 0.142(10) 0.092(7) 0.009(7) -0.001(6) -0.033(6) C112 0.062(8) 0.157(9) 0.070(8) -0.005(7) -0.009(6) -0.016(8) C113 0.084(10) 0.182(9) 0.107(10) 0.016(9) -0.025(7) 0.006(9) C114 0.058(8) 0.191(10) 0.107(9) 0.037(8) -0.009(6) -0.015(8) C115 0.044(10) 0.196(10) 0.108(10) 0.031(8) -0.010(7) -0.009(8) C116 0.077(10) 0.141(10) 0.103(9) 0.025(7) -0.001(7) -0.003(8) C117 0.16(2) 0.25(2) 0.21(2) -0.02(2) -0.094(16) -0.049(19) C118 0.127(15) 0.233(15) 0.17(2) 0.119(16) -0.033(14) -0.077(14) N111 0.100(10) 0.214(12) 0.096(9) 0.060(9) -0.025(7) -0.052(10) C21 0.040(6) 0.131(8) 0.106(7) 0.016(6) -0.019(4) -0.021(5) C22 0.080(8) 0.176(9) 0.111(10) 0.001(7) 0.016(6) -0.017(7) C23 0.100(9) 0.199(10) 0.108(10) -0.018(9) 0.012(6) -0.024(9) C24 0.091(9) 0.196(10) 0.104(9) 0.047(8) 0.003(6) -0.005(8) C25 0.105(9) 0.160(9) 0.144(11) 0.066(8) 0.044(7) -0.013(8) C26 0.081(8) 0.145(8) 0.124(9) 0.050(7) 0.012(6) -0.024(7) C27 0.069(10) 0.280(17) 0.186(16) 0.027(13) 0.038(9) 0.002(11) C28 0.118(14) 0.185(12) 0.30(2) 0.133(12) 0.028(14) 0.026(10) N21 0.077(8) 0.237(12) 0.140(10) 0.041(8) 0.014(6) -0.005(7) C121 0.087(12) 0.132(15) 0.100(11) 0.022(11) 0.015(11) -0.027(12) C122 0.119(16) 0.21(3) 0.075(18) 0.01(2) 0.028(14) 0.00(2) C123 0.127(15) 0.19(3) 0.073(18) 0.01(2) 0.006(15) -0.06(2) C124 0.119(13) 0.201(16) 0.132(13) 0.029(14) 0.014(12) -0.019(15) C125 0.088(13) 0.202(19) 0.139(15) 0.032(16) 0.016(12) -0.012(17) C126 0.086(12) 0.159(18) 0.140(15) 0.030(16) 0.005(11) -0.044(17) C127 0.13(4) 0.34(5) 0.15(3) 0.01(3) 0.03(3) 0.00(4) C128 0.12(4) 0.18(3) 0.15(3) 0.11(2) 0.02(3) 0.03(2) N121 0.103(17) 0.229(19) 0.134(16) 0.042(17) 0.000(16) -0.014(18) C31 0.194(11) 0.080(6) 0.123(9) 0.014(6) 0.025(7) 0.001(7) C32 0.242(15) 0.086(7) 0.175(12) 0.032(8) 0.028(10) 0.011(9) C33 0.254(15) 0.101(9) 0.167(13) 0.029(9) 0.017(10) 0.027(10) C34 0.295(17) 0.177(11) 0.134(13) 0.018(11) 0.017(10) 0.049(12) C35 0.210(18) 0.171(11) 0.191(16) 0.002(12) 0.101(13) -0.029(13) C36 0.199(16) 0.141(10) 0.139(13) 0.016(10) 0.052(9) -0.012(10) C37 0.37(3) 0.223(17) 0.19(2) 0.034(16) 0.03(2) 0.12(2) C38 0.46(5) 0.32(3) 0.40(4) 0.02(3) 0.23(3) 0.06(3) N31 0.30(2) 0.219(14) 0.188(16) 0.038(12) 0.041(13) 0.092(16) C131 0.194(16) 0.079(12) 0.114(13) 0.001(9) -0.013(10) 0.001(11) C132 0.241(19) 0.099(15) 0.162(15) 0.017(12) -0.008(15) 0.040(13) C133 0.266(19) 0.126(15) 0.159(15) 0.005(13) -0.010(16) 0.058(13) C134 0.27(2) 0.136(17) 0.167(15) 0.000(13) -0.015(17) 0.054(15) C135 0.26(3) 0.09(2) 0.144(18) -0.021(14) -0.02(2) 0.026(18) C136 0.24(2) 0.070(17) 0.118(15) -0.016(12) -0.010(17) -0.003(15) C137 0.28(4) 0.14(3) 0.22(4) 0.08(3) 0.04(3) 0.06(2) C138 0.25(5) 0.29(5) 0.15(2) -0.02(3) 0.02(4) -0.01(4) N131 0.25(3) 0.15(2) 0.163(19) -0.015(16) -0.02(2) 0.056(19) C41 0.096(6) 0.137(9) 0.112(6) 0.043(6) -0.032(4) -0.033(5) C42 0.142(10) 0.196(12) 0.165(9) 0.043(9) -0.026(7) -0.088(9) C43 0.117(9) 0.199(13) 0.222(10) 0.073(11) -0.023(8) -0.055(8) C44 0.143(10) 0.182(12) 0.227(11) 0.094(11) 0.003(8) -0.060(8) C45 0.085(7) 0.198(12) 0.169(9) 0.105(8) -0.011(6) -0.014(7) C46 0.110(7) 0.147(9) 0.106(6) 0.064(6) 0.004(5) -0.010(6) C47 0.168(16) 0.47(3) 0.47(3) 0.06(2) 0.01(2) -0.212(19) C48 0.176(14) 0.29(2) 0.288(13) 0.188(14) 0.042(13) -0.069(13) N41 0.181(12) 0.322(16) 0.285(13) 0.129(13) 0.027(10) -0.110(10) C51 0.085(11) 0.113(8) 0.206(13) 0.006(10) -0.043(10) 0.002(8) C52 0.079(10) 0.174(11) 0.213(15) 0.077(11) -0.049(9) -0.060(9) C53 0.104(12) 0.190(11) 0.203(16) 0.055(13) -0.053(10) -0.026(11) C54 0.128(13) 0.178(12) 0.230(17) 0.028(13) -0.019(10) 0.014(11) C55 0.255(19) 0.100(11) 0.25(2) -0.085(12) -0.093(15) 0.081(11) C56 0.209(16) 0.074(8) 0.250(18) -0.079(10) -0.077(13) 0.063(9) C57 0.17(2) 0.17(2) 0.40(4) -0.02(2) -0.11(2) 0.102(14) C58 0.15(2) 0.22(2) 0.28(3) 0.06(2) 0.05(2) 0.086(16) N51 0.112(12) 0.169(14) 0.228(18) -0.010(12) 0.031(10) 0.068(10) C151 0.119(10) 0.125(10) 0.211(11) 0.069(11) -0.075(10) -0.021(11) C152 0.124(11) 0.175(16) 0.232(15) 0.084(14) -0.040(11) 0.010(14) C153 0.103(11) 0.194(18) 0.210(15) 0.053(14) -0.060(11) -0.034(13) C154 0.143(12) 0.198(18) 0.182(16) 0.039(13) -0.026(11) 0.014(15) C155 0.126(11) 0.18(2) 0.199(18) 0.070(17) -0.074(12) -0.045(16) C156 0.138(13) 0.136(19) 0.193(16) 0.076(15) -0.076(12) -0.056(14) C157 0.20(3) 0.17(3) 0.29(4) 0.03(3) -0.09(3) 0.01(2) C158 0.14(3) 0.31(4) 0.25(4) 0.13(3) -0.03(3) 0.04(2) N151 0.109(13) 0.224(19) 0.170(17) 0.030(14) 0.012(12) 0.038(12) C61 0.103(13) 0.141(14) 0.162(9) -0.016(8) 0.034(10) -0.024(12) C62 0.154(16) 0.183(15) 0.197(14) -0.017(11) 0.077(13) 0.030(15) C63 0.210(18) 0.212(16) 0.211(15) -0.010(12) 0.115(15) -0.007(17) C64 0.261(18) 0.244(19) 0.191(15) 0.017(12) 0.086(14) 0.028(18) C65 0.237(17) 0.226(17) 0.170(13) 0.029(12) 0.072(13) 0.021(16) C66 0.154(16) 0.187(15) 0.163(13) 0.032(11) 0.052(13) -0.002(15) C67 0.26(3) 0.24(2) 0.25(3) -0.14(2) 0.07(2) -0.13(2) C68 0.40(3) 0.24(2) 0.29(3) -0.06(3) 0.26(3) 0.00(3) N61 0.31(2) 0.27(2) 0.204(16) 0.008(15) 0.115(16) 0.003(19) C161 0.092(12) 0.157(14) 0.160(9) -0.004(8) 0.033(9) 0.004(11) C162 0.174(15) 0.189(16) 0.201(13) -0.024(11) 0.100(13) -0.008(14) C163 0.235(17) 0.235(17) 0.181(13) 0.010(13) 0.093(13) 0.016(16) C164 0.276(18) 0.251(18) 0.182(15) 0.039(12) 0.110(13) 0.012(16) C165 0.216(19) 0.247(17) 0.176(16) 0.017(12) 0.078(15) -0.043(17) C166 0.186(18) 0.172(14) 0.154(14) 0.026(11) 0.050(13) -0.010(15) C167 0.43(4) 0.26(3) 0.20(3) -0.04(3) 0.14(2) -0.04(3) C168 0.45(4) 0.21(3) 0.23(3) 0.04(2) 0.25(3) 0.05(3) N161 0.30(2) 0.31(2) 0.255(18) 0.011(17) 0.197(16) 0.00(2) C71 0.091(6) 0.069(5) 0.102(6) 0.006(4) 0.011(5) 0.011(4) C72 0.141(9) 0.077(7) 0.122(7) -0.002(5) 0.002(6) 0.035(5) C73 0.112(7) 0.063(6) 0.139(7) 0.013(5) 0.002(6) 0.006(5) C74 0.170(10) 0.077(7) 0.159(8) -0.043(7) -0.024(7) 0.030(6) C75 0.115(8) 0.078(6) 0.108(6) -0.001(5) 0.022(5) 0.000(5) C76 0.108(7) 0.091(7) 0.108(6) -0.012(5) 0.020(5) 0.003(5) C77 0.124(11) 0.106(10) 0.409(19) 0.025(12) -0.040(12) 0.012(7) C78 0.42(2) 0.096(10) 0.205(12) -0.077(10) 0.075(12) 0.013(13) N71 0.205(11) 0.090(7) 0.190(9) -0.024(6) 0.014(8) 0.048(6) C81 0.114(12) 0.100(13) 0.097(10) 0.022(10) 0.029(7) -0.007(9) C82 0.110(12) 0.098(15) 0.136(12) 0.042(12) 0.037(10) -0.008(11) C83 0.142(13) 0.121(15) 0.130(13) 0.041(13) 0.061(11) -0.004(12) C84 0.154(15) 0.150(15) 0.139(12) 0.057(12) 0.059(11) 0.014(12) C85 0.165(17) 0.131(17) 0.128(12) 0.064(13) 0.036(12) 0.003(15) C86 0.142(14) 0.132(15) 0.082(10) 0.030(11) 0.035(10) -0.001(13) C87 0.16(3) 0.26(3) 0.19(3) 0.09(3) 0.02(2) -0.04(2) C88 0.19(3) 0.30(4) 0.09(2) 0.06(2) 0.02(2) -0.09(3) N81 0.165(19) 0.183(17) 0.129(15) 0.042(14) 0.063(14) -0.014(15) C181 0.121(10) 0.088(10) 0.094(7) 0.018(7) 0.033(6) 0.001(7) C182 0.096(10) 0.083(10) 0.137(9) 0.041(8) 0.035(8) 0.006(7) C183 0.134(12) 0.119(12) 0.128(10) 0.037(10) 0.056(9) 0.002(9) C184 0.146(13) 0.150(12) 0.137(10) 0.060(10) 0.044(10) 0.012(9) C185 0.145(14) 0.134(13) 0.108(9) 0.041(9) 0.052(9) 0.023(10) C186 0.143(12) 0.109(11) 0.087(7) 0.022(8) 0.045(8) 0.020(9) C187 0.17(2) 0.24(3) 0.23(3) 0.15(2) -0.014(18) -0.041(15) C188 0.29(3) 0.30(3) 0.112(17) 0.077(17) 0.018(18) 0.00(3) N181 0.152(15) 0.171(13) 0.146(13) 0.083(11) 0.041(11) 0.015(10) C91 0.099(17) 0.119(18) 0.117(11) 0.034(11) 0.038(14) 0.032(14) C92 0.16(2) 0.11(2) 0.096(19) 0.021(17) 0.041(17) 0.050(19) C93 0.19(3) 0.11(3) 0.11(2) 0.03(2) 0.06(2) 0.05(2) C94 0.16(2) 0.11(2) 0.11(2) 0.022(17) 0.022(19) 0.03(2) C95 0.13(2) 0.130(19) 0.126(18) 0.036(13) 0.007(18) 0.046(18) C96 0.10(2) 0.129(17) 0.128(17) 0.029(12) 0.017(16) 0.050(16) C97 0.25(6) 0.08(4) 0.12(4) 0.02(3) 0.03(4) 0.02(4) C191 0.092(6) 0.134(9) 0.126(8) 0.040(7) 0.016(6) -0.001(6) C192 0.080(6) 0.172(12) 0.123(10) 0.056(8) 0.023(7) 0.015(7) C193 0.105(8) 0.209(15) 0.145(12) 0.071(9) -0.009(8) -0.036(9) C194 0.136(9) 0.179(13) 0.151(12) 0.074(9) 0.040(9) 0.003(10) C195 0.136(8) 0.143(10) 0.120(10) 0.028(7) 0.024(8) 0.029(9) C196 0.100(7) 0.125(9) 0.108(8) 0.018(6) 0.030(6) 0.055(6) C197 0.184(14) 0.35(3) 0.168(16) 0.122(15) -0.008(12) -0.107(16) O91 0.102(4) 0.093(4) 0.080(4) 0.000(3) -0.019(3) 0.005(3) O92 0.087(4) 0.138(6) 0.109(5) -0.025(4) 0.004(3) 0.027(4) O93 0.061(4) 0.183(7) 0.092(5) 0.004(4) -0.008(3) -0.008(4) S91 0.0794(17) 0.118(2) 0.0797(17) 0.0050(14) 0.0070(13) 0.0005(15) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Ag1 P1 2.404(2) . ? Ag1 P3 2.412(3) . ? Ag1 O91 2.421(6) . ? Ag2 P4 2.393(2) . ? Ag2 P2 2.402(2) . ? Ag2 O92 2.489(6) . ? C1 C4 1.574(11) . ? C1 P1 1.787(8) . ? C1 H1A 0.990 . ? C1 H1B 0.990 . ? C2 C4 1.506(11) . ? C2 P2 1.766(8) . ? C2 H2A 0.990 . ? C2 H2B 0.990 . ? C3 C4 1.563(10) 6_456 ? C3 P3 1.762(8) . ? C3 H3A 0.990 . ? C3 H3B 0.990 . ? C4 C3 1.563(10) 12_565 ? C4 C5 1.587(11) . ? C5 H5A 0.980 . ? C5 H5B 0.980 . ? C5 H5C 0.980 . ? P1 C21 1.777(7) . ? P1 C111 1.791(9) . ? P1 C11 1.799(14) . ? P1 C121 1.835(16) . ? P2 C41 1.783(7) . ? P2 C31 1.785(10) . ? P2 C131 1.808(15) . ? P3 C61 1.740(12) . ? P3 C151 1.782(12) . ? P3 C161 1.811(12) . ? P3 C51 1.834(10) . ? C6 C7 1.494(8) . ? C6 P4 1.808(8) . ? C6 H6A 0.990 . ? C6 H6B 0.990 . ? C7 C6 1.494(8) 6_456 ? C7 C6 1.494(8) 12_565 ? C7 C8 1.565(17) . ? C8 H8A 0.980 . ? C8 H8B 0.980 . ? C8 H8C 0.980 . ? P4 C71 1.783(6) . ? P4 C181 1.785(10) . ? P4 C81 1.796(14) . ? C11 C16 1.403(5) . ? C11 C12 1.404(5) . ? C12 C13 1.343(5) . ? C12 H12 0.950 . ? C13 C14 1.421(5) . ? C13 H13 0.950 . ? C14 N11 1.369(7) . ? C14 C15 1.420(5) . ? C15 C16 1.343(5) . ? C15 H15 0.950 . ? C16 H16 0.950 . ? C17 N11 1.488(5) . ? C17 H17A 0.980 . ? C17 H17B 0.980 . ? C17 H17C 0.980 . ? C18 N11 1.487(5) . ? C18 H18A 0.980 . ? C18 H18B 0.980 . ? C18 H18C 0.980 . ? C111 C116 1.402(5) . ? C111 C112 1.404(5) . ? C112 C113 1.344(5) . ? C112 H112 0.950 . ? C113 C114 1.420(5) . ? C113 H113 0.950 . ? C114 N111 1.367(6) . ? C114 C115 1.421(5) . ? C115 C116 1.344(5) . ? C115 H115 0.950 . ? C116 H116 0.950 . ? C117 N111 1.485(5) . ? C117 H11A 0.980 . ? C117 H11B 0.980 . ? C117 H11C 0.980 . ? C118 N111 1.486(5) . ? C118 H11D 0.980 . ? C118 H11E 0.980 . ? C118 H11F 0.980 . ? C21 C26 1.403(5) . ? C21 C22 1.407(5) . ? C22 C23 1.340(5) . ? C22 H22 0.950 . ? C23 C24 1.422(5) . ? C23 H23 0.950 . ? C24 N21 1.366(6) . ? C24 C25 1.421(5) . ? C25 C26 1.345(5) . ? C25 H25 0.950 . ? C26 H26 0.950 . ? C27 N21 1.484(5) . ? C27 H27A 0.980 . ? C27 H27B 0.980 . ? C27 H27C 0.980 . ? C28 N21 1.483(5) . ? C28 H28A 0.980 . ? C28 H28B 0.980 . ? C28 H28C 0.980 . ? C121 C126 1.404(5) . ? C121 C122 1.404(5) . ? C122 C123 1.342(5) . ? C122 H122 0.950 . ? C123 C124 1.421(5) . ? C123 H123 0.950 . ? C124 N121 1.368(7) . ? C124 C125 1.422(5) . ? C125 C126 1.342(5) . ? C125 H125 0.950 . ? C126 H126 0.950 . ? C127 N121 1.486(5) . ? C127 H12A 0.980 . ? C127 H12B 0.980 . ? C127 H12C 0.980 . ? C128 N121 1.487(5) . ? C128 H12D 0.980 . ? C128 H12E 0.980 . ? C128 H12F 0.980 . ? C31 C36 1.403(5) . ? C31 C32 1.405(5) . ? C32 C33 1.343(5) . ? C32 H32 0.950 . ? C33 C34 1.424(5) . ? C33 H33 0.950 . ? C34 N31 1.367(7) . ? C34 C35 1.419(5) . ? C35 C36 1.339(5) . ? C35 H35 0.950 . ? C36 H36 0.950 . ? C37 N31 1.487(5) . ? C37 H37A 0.980 . ? C37 H37B 0.980 . ? C37 H37C 0.980 . ? C38 N31 1.484(5) . ? C38 H38A 0.980 . ? C38 H38B 0.980 . ? C38 H38C 0.980 . ? C131 C136 1.403(5) . ? C131 C132 1.404(5) . ? C132 C133 1.340(5) . ? C132 H132 0.950 . ? C133 C134 1.422(5) . ? C133 H133 0.950 . ? C134 N131 1.367(7) . ? C134 C135 1.424(5) . ? C135 C136 1.343(5) . ? C135 H135 0.950 . ? C136 H136 0.950 . ? C137 N131 1.487(5) . ? C137 H13A 0.980 . ? C137 H13B 0.980 . ? C137 H13C 0.980 . ? C138 N131 1.489(5) . ? C138 H13D 0.980 . ? C138 H13E 0.980 . ? C138 H13F 0.980 . ? C41 C42 1.399(4) . ? C41 C46 1.404(4) . ? C42 C43 1.348(5) . ? C42 H42 0.950 . ? C43 C44 1.420(5) . ? C43 H43 0.950 . ? C44 N41 1.373(7) . ? C44 C45 1.419(5) . ? C45 C46 1.335(5) . ? C45 H45 0.950 . ? C46 H46 0.950 . ? C47 N41 1.487(5) . ? C47 H47A 0.980 . ? C47 H47B 0.980 . ? C47 H47C 0.980 . ? C48 N41 1.491(5) . ? C48 H48A 0.980 . ? C48 H48B 0.980 . ? C48 H48C 0.980 . ? C51 C56 1.402(5) . ? C51 C52 1.407(5) . ? C52 C53 1.343(5) . ? C52 H52 0.950 . ? C53 C54 1.421(5) . ? C53 H53 0.950 . ? C54 N51 1.367(7) . ? C54 C55 1.420(5) . ? C55 C56 1.344(5) . ? C55 H55 0.950 . ? C56 H56 0.950 . ? C57 N51 1.484(5) . ? C57 H57A 0.980 . ? C57 H57B 0.980 . ? C57 H57C 0.980 . ? C58 N51 1.485(5) . ? C58 H58A 0.980 . ? C58 H58B 0.980 . ? C58 H58C 0.980 . ? C151 C156 1.404(5) . ? C151 C152 1.405(5) . ? C152 C153 1.343(5) . ? C152 H152 0.950 . ? C153 C154 1.422(5) . ? C153 H153 0.950 . ? C154 N151 1.370(7) . ? C154 C155 1.420(5) . ? C155 C156 1.344(5) . ? C155 H155 0.950 . ? C156 H156 0.950 . ? C157 N151 1.488(5) . ? C157 H15A 0.980 . ? C157 H15B 0.980 . ? C157 H15C 0.980 . ? C158 N151 1.488(5) . ? C158 H15D 0.980 . ? C158 H15E 0.980 . ? C158 H15F 0.980 . ? C61 C62 1.403(5) . ? C61 C66 1.404(5) . ? C62 C63 1.344(5) . ? C62 H62 0.950 . ? C63 C64 1.421(5) . ? C63 H63 0.950 . ? C64 N61 1.373(7) . ? C64 C65 1.421(5) . ? C65 C66 1.342(5) . ? C65 H65 0.950 . ? C66 H66 0.950 . ? C67 N61 1.493(5) . ? C67 H67A 0.980 . ? C67 H67B 0.980 . ? C67 H67C 0.980 . ? C68 N61 1.494(5) . ? C68 H68A 0.980 . ? C68 H68B 0.980 . ? C68 H68C 0.980 . ? C161 C166 1.404(5) . ? C161 C162 1.404(5) . ? C162 C163 1.344(5) . ? C162 H162 0.950 . ? C163 C164 1.420(5) . ? C163 H163 0.950 . ? C164 N161 1.373(7) . ? C164 C165 1.422(5) . ? C165 C166 1.342(5) . ? C165 H165 0.950 . ? C166 H166 0.950 . ? C167 N161 1.490(5) . ? C167 H16A 0.980 . ? C167 H16B 0.980 . ? C167 H16C 0.980 . ? C168 N161 1.492(5) . ? C168 H16D 0.980 . ? C168 H16E 0.980 . ? C168 H16F 0.980 . ? C71 C76 1.400(4) . ? C71 C72 1.403(4) . ? C72 C73 1.341(5) . ? C72 H72 0.950 . ? C73 C74 1.424(5) . ? C73 H73 0.950 . ? C74 N71 1.363(6) . ? C74 C75 1.420(5) . ? C75 C76 1.344(5) . ? C75 H75 0.950 . ? C76 H76 0.950 . ? C77 N71 1.477(5) . ? C77 H77A 0.980 . ? C77 H77B 0.980 . ? C77 H77C 0.980 . ? C78 N71 1.481(5) . ? C78 H78A 0.980 . ? C78 H78B 0.980 . ? C78 H78C 0.980 . ? C81 C82 1.403(5) . ? C81 C86 1.405(5) . ? C82 C83 1.344(5) . ? C82 H82 0.950 . ? C83 C84 1.421(5) . ? C83 H83 0.950 . ? C84 N81 1.371(7) . ? C84 C85 1.421(5) . ? C85 C86 1.343(5) . ? C85 H85 0.950 . ? C86 H86 0.950 . ? C87 N81 1.489(5) . ? C87 H87A 0.980 . ? C87 H87B 0.980 . ? C87 H87C 0.980 . ? C88 N81 1.489(5) . ? C88 H88A 0.980 . ? C88 H88B 0.980 . ? C88 H88C 0.980 . ? C181 C182 1.403(5) . ? C181 C186 1.404(5) . ? C182 C183 1.344(5) . ? C182 H182 0.950 . ? C183 C184 1.422(5) . ? C183 H183 0.950 . ? C184 N181 1.371(7) . ? C184 C185 1.421(5) . ? C185 C186 1.344(5) . ? C185 H185 0.950 . ? C186 H186 0.950 . ? C187 N181 1.491(5) . ? C187 H18D 0.980 . ? C187 H18E 0.980 . ? C187 H18F 0.980 . ? C188 N181 1.488(5) . ? C188 H18G 0.980 . ? C188 H18H 0.980 . ? C188 H18I 0.980 . ? C91 C96 1.356(14) . ? C91 C92 1.368(15) . ? C91 S91 1.772(14) . ? C92 C93 1.353(16) . ? C92 H92 0.950 . ? C93 C94 1.371(18) . ? C93 H93 0.950 . ? C94 C95 1.405(18) . ? C94 C97 1.532(18) . ? C95 C96 1.488(16) . ? C95 H95 0.950 . ? C96 H96 0.950 . ? C97 H97A 0.980 . ? C97 H97B 0.980 . ? C97 H97C 0.980 . ? C191 C196 1.356(14) . ? C191 C192 1.368(14) . ? C191 S91 1.769(11) . ? C192 C193 1.353(15) . ? C192 H192 0.950 . ? C193 C194 1.371(18) . ? C193 H193 0.950 . ? C194 C195 1.404(18) . ? C194 C197 1.532(18) . ? C195 C196 1.488(15) . ? C195 H195 0.950 . ? C196 H196 0.950 . ? C197 H19A 0.980 . ? C197 H19B 0.980 . ? C197 H19C 0.980 . ? O91 S91 1.497(6) . ? O92 S91 1.486(6) . ? O93 S91 1.435(6) . ? 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 P1 Ag1 P3 144.02(9) . . ? P1 Ag1 O91 110.71(15) . . ? P3 Ag1 O91 96.08(15) . . ? P4 Ag2 P2 141.65(9) . . ? P4 Ag2 O92 110.41(16) . . ? P2 Ag2 O92 95.59(16) . . ? C4 C1 P1 121.4(6) . . ? C4 C1 H1A 107.0 . . ? P1 C1 H1A 107.0 . . ? C4 C1 H1B 107.0 . . ? P1 C1 H1B 107.0 . . ? H1A C1 H1B 106.7 . . ? C4 C2 P2 123.0(6) . . ? C4 C2 H2A 106.6 . . ? P2 C2 H2A 106.6 . . ? C4 C2 H2B 106.6 . . ? P2 C2 H2B 106.6 . . ? H2A C2 H2B 106.5 . . ? C4 C3 P3 122.1(6) 6_456 . ? C4 C3 H3A 106.8 6_456 . ? P3 C3 H3A 106.8 . . ? C4 C3 H3B 106.8 6_456 . ? P3 C3 H3B 106.8 . . ? H3A C3 H3B 106.6 . . ? C2 C4 C3 109.7(7) . 12_565 ? C2 C4 C1 109.0(7) . . ? C3 C4 C1 109.6(7) 12_565 . ? C2 C4 C5 110.8(7) . . ? C3 C4 C5 106.9(7) 12_565 . ? C1 C4 C5 110.9(7) . . ? C4 C5 H5A 109.5 . . ? C4 C5 H5B 109.5 . . ? H5A C5 H5B 109.5 . . ? C4 C5 H5C 109.5 . . ? H5A C5 H5C 109.5 . . ? H5B C5 H5C 109.5 . . ? C21 P1 C1 102.2(4) . . ? C21 P1 C111 102.5(3) . . ? C1 P1 C111 101.9(5) . . ? C21 P1 C11 104.9(5) . . ? C1 P1 C11 112.5(10) . . ? C1 P1 C121 96.7(6) . . ? C111 P1 C121 126.5(8) . . ? C11 P1 C121 127.8(8) . . ? C21 P1 Ag1 103.9(3) . . ? C1 P1 Ag1 122.6(3) . . ? C111 P1 Ag1 120.6(5) . . ? C11 P1 Ag1 108.7(11) . . ? C121 P1 Ag1 87.8(5) . . ? C2 P2 C41 107.0(3) . . ? C2 P2 C31 106.6(4) . . ? C41 P2 C31 110.2(4) . . ? C2 P2 C131 102.9(5) . . ? C41 P2 C131 100.3(3) . . ? C2 P2 Ag2 120.2(3) . . ? C41 P2 Ag2 109.6(2) . . ? C31 P2 Ag2 102.87(15) . . ? C131 P2 Ag2 114.7(3) . . ? C61 P3 C3 102.2(6) . . ? C61 P3 C151 121.9(9) . . ? C3 P3 C151 97.0(6) . . ? C3 P3 C161 111.3(7) . . ? C151 P3 C161 124.1(8) . . ? C61 P3 C51 101.5(6) . . ? C3 P3 C51 104.1(5) . . ? C161 P3 C51 103.9(4) . . ? C61 P3 Ag1 118.5(9) . . ? C3 P3 Ag1 119.0(3) . . ? C151 P3 Ag1 97.4(3) . . ? C161 P3 Ag1 108.2(9) . . ? C51 P3 Ag1 109.4(4) . . ? C7 C6 P4 123.4(5) . . ? C7 C6 H6A 106.5 . . ? P4 C6 H6A 106.5 . . ? C7 C6 H6B 106.5 . . ? P4 C6 H6B 106.5 . . ? H6A C6 H6B 106.5 . . ? C6 C7 C6 109.7(6) 6_456 12_565 ? C6 C7 C6 109.7(6) 6_456 . ? C6 C7 C6 109.7(6) 12_565 . ? C6 C7 C8 109.3(6) 6_456 . ? C6 C7 C8 109.3(6) 12_565 . ? C6 C7 C8 109.3(6) . . ? C7 C8 H8A 109.5 . . ? C7 C8 H8B 109.5 . . ? H8A C8 H8B 109.5 . . ? C7 C8 H8C 109.5 . . ? H8A C8 H8C 109.5 . . ? H8B C8 H8C 109.5 . . ? C71 P4 C181 104.9(3) . . ? C71 P4 C81 101.4(4) . . ? C71 P4 C6 106.3(3) . . ? C181 P4 C6 104.1(7) . . ? C81 P4 C6 107.7(10) . . ? C71 P4 Ag2 111.4(2) . . ? C181 P4 Ag2 109.7(6) . . ? C81 P4 Ag2 109.1(10) . . ? C6 P4 Ag2 119.4(3) . . ? C16 C11 C12 113.7(6) . . ? C16 C11 P1 135.9(17) . . ? C12 C11 P1 110.4(16) . . ? C13 C12 C11 123.8(6) . . ? C13 C12 H12 118.1 . . ? C11 C12 H12 118.1 . . ? C12 C13 C14 122.4(6) . . ? C12 C13 H13 118.8 . . ? C14 C13 H13 118.8 . . ? N11 C14 C15 123.3(5) . . ? N11 C14 C13 122.8(5) . . ? C15 C14 C13 113.9(6) . . ? C16 C15 C14 122.4(6) . . ? C16 C15 H15 118.8 . . ? C14 C15 H15 118.8 . . ? C15 C16 C11 123.8(6) . . ? C15 C16 H16 118.1 . . ? C11 C16 H16 118.1 . . ? N11 C17 H17A 109.5 . . ? N11 C17 H17B 109.5 . . ? H17A C17 H17B 109.5 . . ? N11 C17 H17C 109.5 . . ? H17A C17 H17C 109.5 . . ? H17B C17 H17C 109.5 . . ? N11 C18 H18A 109.5 . . ? N11 C18 H18B 109.5 . . ? H18A C18 H18B 109.5 . . ? N11 C18 H18C 109.5 . . ? H18A C18 H18C 109.5 . . ? H18B C18 H18C 109.5 . . ? C14 N11 C18 120.7(7) . . ? C14 N11 C17 120.6(6) . . ? C18 N11 C17 112.9(7) . . ? C116 C111 C112 114.0(5) . . ? C116 C111 P1 114.2(9) . . ? C112 C111 P1 131.8(9) . . ? C113 C112 C111 123.8(6) . . ? C113 C112 H112 118.1 . . ? C111 C112 H112 118.1 . . ? C112 C113 C114 122.1(6) . . ? C112 C113 H113 119.0 . . ? C114 C113 H113 119.0 . . ? N111 C114 C113 123.4(5) . . ? N111 C114 C115 122.4(5) . . ? C113 C114 C115 114.2(6) . . ? C116 C115 C114 122.4(6) . . ? C116 C115 H115 118.8 . . ? C114 C115 H115 118.8 . . ? C115 C116 C111 123.5(6) . . ? C115 C116 H116 118.2 . . ? C111 C116 H116 118.2 . . ? N111 C117 H11A 109.5 . . ? N111 C117 H11B 109.5 . . ? H11A C117 H11B 109.5 . . ? N111 C117 H11C 109.5 . . ? H11A C117 H11C 109.5 . . ? H11B C117 H11C 109.5 . . ? N111 C118 H11D 109.5 . . ? N111 C118 H11E 109.5 . . ? H11D C118 H11E 109.5 . . ? N111 C118 H11F 109.5 . . ? H11D C118 H11F 109.5 . . ? H11E C118 H11F 109.5 . . ? C114 N111 C117 121.5(6) . . ? C114 N111 C118 120.5(5) . . ? C117 N111 C118 113.7(7) . . ? C26 C21 C22 113.3(5) . . ? C26 C21 P1 128.8(6) . . ? C22 C21 P1 118.0(6) . . ? C23 C22 C21 123.9(6) . . ? C23 C22 H22 118.0 . . ? C21 C22 H22 118.0 . . ? C22 C23 C24 122.8(6) . . ? C22 C23 H23 118.6 . . ? C24 C23 H23 118.6 . . ? N21 C24 C25 124.3(5) . . ? N21 C24 C23 122.3(5) . . ? C25 C24 C23 113.3(6) . . ? C26 C25 C24 122.6(6) . . ? C26 C25 H25 118.7 . . ? C24 C25 H25 118.7 . . ? C25 C26 C21 124.1(5) . . ? C25 C26 H26 118.0 . . ? C21 C26 H26 118.0 . . ? N21 C27 H27A 109.5 . . ? N21 C27 H27B 109.5 . . ? H27A C27 H27B 109.5 . . ? N21 C27 H27C 109.5 . . ? H27A C27 H27C 109.5 . . ? H27B C27 H27C 109.5 . . ? N21 C28 H28A 109.5 . . ? N21 C28 H28B 109.5 . . ? H28A C28 H28B 109.5 . . ? N21 C28 H28C 109.5 . . ? H28A C28 H28C 109.5 . . ? H28B C28 H28C 109.5 . . ? C24 N21 C28 122.7(5) . . ? C24 N21 C27 121.4(5) . . ? C28 N21 C27 114.4(6) . . ? C126 C121 C122 113.2(6) . . ? C126 C121 P1 97.9(12) . . ? C122 C121 P1 148.9(12) . . ? C123 C122 C121 124.0(6) . . ? C123 C122 H122 118.0 . . ? C121 C122 H122 118.0 . . ? C122 C123 C124 122.8(6) . . ? C122 C123 H123 118.6 . . ? C124 C123 H123 118.6 . . ? N121 C124 C123 123.7(6) . . ? N121 C124 C125 123.1(6) . . ? C123 C124 C125 113.2(6) . . ? C126 C125 C124 122.7(6) . . ? C126 C125 H125 118.6 . . ? C124 C125 H125 118.6 . . ? C125 C126 C121 124.1(6) . . ? C125 C126 H126 118.0 . . ? C121 C126 H126 118.0 . . ? N121 C127 H12A 109.5 . . ? N121 C127 H12B 109.5 . . ? H12A C127 H12B 109.5 . . ? N121 C127 H12C 109.5 . . ? H12A C127 H12C 109.5 . . ? H12B C127 H12C 109.5 . . ? N121 C128 H12D 109.5 . . ? N121 C128 H12E 109.5 . . ? H12D C128 H12E 109.5 . . ? N121 C128 H12F 109.5 . . ? H12D C128 H12F 109.5 . . ? H12E C128 H12F 109.5 . . ? C124 N121 C127 121.7(7) . . ? C124 N121 C128 121.2(7) . . ? C127 N121 C128 113.0(7) . . ? C36 C31 C32 113.5(5) . . ? C36 C31 P2 124.6(7) . . ? C32 C31 P2 121.9(7) . . ? C33 C32 C31 124.0(6) . . ? C33 C32 H32 118.0 . . ? C31 C32 H32 118.0 . . ? C32 C33 C34 122.4(6) . . ? C32 C33 H33 118.8 . . ? C34 C33 H33 118.8 . . ? N31 C34 C35 124.2(5) . . ? N31 C34 C33 122.5(5) . . ? C35 C34 C33 113.2(6) . . ? C36 C35 C34 123.2(6) . . ? C36 C35 H35 118.4 . . ? C34 C35 H35 118.4 . . ? C35 C36 C31 123.6(6) . . ? C35 C36 H36 118.2 . . ? C31 C36 H36 118.2 . . ? N31 C37 H37A 109.5 . . ? N31 C37 H37B 109.5 . . ? H37A C37 H37B 109.5 . . ? N31 C37 H37C 109.5 . . ? H37A C37 H37C 109.5 . . ? H37B C37 H37C 109.5 . . ? N31 C38 H38A 109.5 . . ? N31 C38 H38B 109.5 . . ? H38A C38 H38B 109.5 . . ? N31 C38 H38C 109.5 . . ? H38A C38 H38C 109.5 . . ? H38B C38 H38C 109.5 . . ? C34 N31 C38 122.2(6) . . ? C34 N31 C37 120.5(6) . . ? C38 N31 C37 113.0(7) . . ? C136 C131 C132 113.4(6) . . ? C136 C131 P2 124.1(5) . . ? C132 C131 P2 122.5(5) . . ? C133 C132 C131 124.0(6) . . ? C133 C132 H132 118.0 . . ? C131 C132 H132 118.0 . . ? C132 C133 C134 122.9(6) . . ? C132 C133 H133 118.5 . . ? C134 C133 H133 118.5 . . ? N131 C134 C133 123.8(5) . . ? N131 C134 C135 123.2(5) . . ? C133 C134 C135 113.0(6) . . ? C136 C135 C134 122.9(6) . . ? C136 C135 H135 118.6 . . ? C134 C135 H135 118.6 . . ? C135 C136 C131 123.9(6) . . ? C135 C136 H136 118.1 . . ? C131 C136 H136 118.1 . . ? N131 C137 H13A 109.5 . . ? N131 C137 H13B 109.5 . . ? H13A C137 H13B 109.5 . . ? N131 C137 H13C 109.5 . . ? H13A C137 H13C 109.5 . . ? H13B C137 H13C 109.5 . . ? N131 C138 H13D 109.5 . . ? N131 C138 H13E 109.5 . . ? H13D C138 H13E 109.5 . . ? N131 C138 H13F 109.5 . . ? H13D C138 H13F 109.5 . . ? H13E C138 H13F 109.5 . . ? C134 N131 C137 122.7(6) . . ? C134 N131 C138 121.2(6) . . ? C137 N131 C138 112.2(7) . . ? C42 C41 C46 113.6(5) . . ? C42 C41 P2 125.8(4) . . ? C46 C41 P2 120.5(4) . . ? C43 C42 C41 123.0(5) . . ? C43 C42 H42 118.5 . . ? C41 C42 H42 118.5 . . ? C42 C43 C44 123.1(6) . . ? C42 C43 H43 118.5 . . ? C44 C43 H43 118.5 . . ? N41 C44 C45 121.4(5) . . ? N41 C44 C43 124.9(5) . . ? C45 C44 C43 113.7(6) . . ? C46 C45 C44 121.9(6) . . ? C46 C45 H45 119.1 . . ? C44 C45 H45 119.1 . . ? C45 C46 C41 124.7(5) . . ? C45 C46 H46 117.6 . . ? C41 C46 H46 117.6 . . ? N41 C47 H47A 109.5 . . ? N41 C47 H47B 109.5 . . ? H47A C47 H47B 109.5 . . ? N41 C47 H47C 109.5 . . ? H47A C47 H47C 109.5 . . ? H47B C47 H47C 109.5 . . ? N41 C48 H48A 109.5 . . ? N41 C48 H48B 109.5 . . ? H48A C48 H48B 109.5 . . ? N41 C48 H48C 109.5 . . ? H48A C48 H48C 109.5 . . ? H48B C48 H48C 109.5 . . ? C44 N41 C47 120.3(5) . . ? C44 N41 C48 119.5(5) . . ? C47 N41 C48 113.1(6) . . ? C56 C51 C52 113.0(6) . . ? C56 C51 P3 126.7(8) . . ? C52 C51 P3 120.3(8) . . ? C53 C52 C51 124.0(6) . . ? C53 C52 H52 118.0 . . ? C51 C52 H52 118.0 . . ? C52 C53 C54 122.9(6) . . ? C52 C53 H53 118.5 . . ? C54 C53 H53 118.5 . . ? N51 C54 C55 123.6(5) . . ? N51 C54 C53 123.5(5) . . ? C55 C54 C53 112.9(6) . . ? C56 C55 C54 123.1(6) . . ? C56 C55 H55 118.5 . . ? C54 C55 H55 118.5 . . ? C55 C56 C51 124.1(6) . . ? C55 C56 H56 118.0 . . ? C51 C56 H56 118.0 . . ? N51 C57 H57A 109.5 . . ? N51 C57 H57B 109.5 . . ? H57A C57 H57B 109.5 . . ? N51 C57 H57C 109.5 . . ? H57A C57 H57C 109.5 . . ? H57B C57 H57C 109.5 . . ? N51 C58 H58A 109.5 . . ? N51 C58 H58B 109.5 . . ? H58A C58 H58B 109.5 . . ? N51 C58 H58C 109.5 . . ? H58A C58 H58C 109.5 . . ? H58B C58 H58C 109.5 . . ? C54 N51 C57 122.0(5) . . ? C54 N51 C58 122.5(6) . . ? C57 N51 C58 113.3(7) . . ? C156 C151 C152 113.5(6) . . ? C156 C151 P3 139.2(11) . . ? C152 C151 P3 107.3(11) . . ? C153 C152 C151 124.0(6) . . ? C153 C152 H152 118.0 . . ? C151 C152 H152 118.0 . . ? C152 C153 C154 122.5(6) . . ? C152 C153 H153 118.8 . . ? C154 C153 H153 118.8 . . ? N151 C154 C155 123.7(5) . . ? N151 C154 C153 122.7(5) . . ? C155 C154 C153 113.6(6) . . ? C156 C155 C154 122.7(6) . . ? C156 C155 H155 118.6 . . ? C154 C155 H155 118.6 . . ? C155 C156 C151 123.7(6) . . ? C155 C156 H156 118.1 . . ? C151 C156 H156 118.1 . . ? N151 C157 H15A 109.5 . . ? N151 C157 H15B 109.5 . . ? H15A C157 H15B 109.5 . . ? N151 C157 H15C 109.5 . . ? H15A C157 H15C 109.5 . . ? H15B C157 H15C 109.5 . . ? N151 C158 H15D 109.5 . . ? N151 C158 H15E 109.5 . . ? H15D C158 H15E 109.5 . . ? N151 C158 H15F 109.5 . . ? H15D C158 H15F 109.5 . . ? H15E C158 H15F 109.5 . . ? C154 N151 C158 121.3(6) . . ? C154 N151 C157 120.2(6) . . ? C158 N151 C157 112.3(7) . . ? C62 C61 C66 113.9(6) . . ? C62 C61 P3 125.8(13) . . ? C66 C61 P3 120.3(13) . . ? C63 C62 C61 123.8(6) . . ? C63 C62 H62 118.1 . . ? C61 C62 H62 118.1 . . ? C62 C63 C64 122.3(6) . . ? C62 C63 H63 118.8 . . ? C64 C63 H63 118.8 . . ? N61 C64 C63 122.9(5) . . ? N61 C64 C65 123.3(5) . . ? C63 C64 C65 113.8(6) . . ? C66 C65 C64 122.7(6) . . ? C66 C65 H65 118.7 . . ? C64 C65 H65 118.7 . . ? C65 C66 C61 123.5(6) . . ? C65 C66 H66 118.2 . . ? C61 C66 H66 118.2 . . ? N61 C67 H67A 109.5 . . ? N61 C67 H67B 109.5 . . ? H67A C67 H67B 109.5 . . ? N61 C67 H67C 109.5 . . ? H67A C67 H67C 109.5 . . ? H67B C67 H67C 109.5 . . ? N61 C68 H68A 109.5 . . ? N61 C68 H68B 109.5 . . ? H68A C68 H68B 109.5 . . ? N61 C68 H68C 109.5 . . ? H68A C68 H68C 109.5 . . ? H68B C68 H68C 109.5 . . ? C64 N61 C67 119.1(6) . . ? C64 N61 C68 119.2(6) . . ? C67 N61 C68 111.3(7) . . ? C166 C161 C162 113.5(6) . . ? C166 C161 P3 119.3(13) . . ? C162 C161 P3 127.1(13) . . ? C163 C162 C161 124.1(6) . . ? C163 C162 H162 117.9 . . ? C161 C162 H162 117.9 . . ? C162 C163 C164 122.1(6) . . ? C162 C163 H163 118.9 . . ? C164 C163 H163 118.9 . . ? N161 C164 C163 123.8(5) . . ? N161 C164 C165 122.2(5) . . ? C163 C164 C165 114.0(6) . . ? C166 C165 C164 122.4(6) . . ? C166 C165 H165 118.8 . . ? C164 C165 H165 118.8 . . ? C165 C166 C161 123.8(6) . . ? C165 C166 H166 118.1 . . ? C161 C166 H166 118.1 . . ? N161 C167 H16A 109.5 . . ? N161 C167 H16B 109.5 . . ? H16A C167 H16B 109.5 . . ? N161 C167 H16C 109.5 . . ? H16A C167 H16C 109.5 . . ? H16B C167 H16C 109.5 . . ? N161 C168 H16D 109.5 . . ? N161 C168 H16E 109.5 . . ? H16D C168 H16E 109.5 . . ? N161 C168 H16F 109.5 . . ? H16D C168 H16F 109.5 . . ? H16E C168 H16F 109.5 . . ? C164 N161 C167 120.0(6) . . ? C164 N161 C168 118.8(6) . . ? C167 N161 C168 112.4(7) . . ? C76 C71 C72 114.9(5) . . ? C76 C71 P4 121.2(5) . . ? C72 C71 P4 123.9(5) . . ? C73 C72 C71 123.3(5) . . ? C73 C72 H72 118.3 . . ? C71 C72 H72 118.3 . . ? C72 C73 C74 122.1(5) . . ? C72 C73 H73 119.0 . . ? C74 C73 H73 119.0 . . ? N71 C74 C75 122.7(5) . . ? N71 C74 C73 123.0(5) . . ? C75 C74 C73 114.3(5) . . ? C76 C75 C74 122.4(5) . . ? C76 C75 H75 118.8 . . ? C74 C75 H75 118.8 . . ? C75 C76 C71 123.0(5) . . ? C75 C76 H76 118.5 . . ? C71 C76 H76 118.5 . . ? N71 C77 H77A 109.5 . . ? N71 C77 H77B 109.5 . . ? H77A C77 H77B 109.5 . . ? N71 C77 H77C 109.5 . . ? H77A C77 H77C 109.5 . . ? H77B C77 H77C 109.5 . . ? N71 C78 H78A 109.5 . . ? N71 C78 H78B 109.5 . . ? H78A C78 H78B 109.5 . . ? N71 C78 H78C 109.5 . . ? H78A C78 H78C 109.5 . . ? H78B C78 H78C 109.5 . . ? C74 N71 C77 123.2(5) . . ? C74 N71 C78 122.2(5) . . ? C77 N71 C78 114.4(6) . . ? C82 C81 C86 113.7(6) . . ? C82 C81 P4 128.3(16) . . ? C86 C81 P4 117.9(16) . . ? C83 C82 C81 123.8(6) . . ? C83 C82 H82 118.1 . . ? C81 C82 H82 118.1 . . ? C82 C83 C84 122.5(6) . . ? C82 C83 H83 118.8 . . ? C84 C83 H83 118.8 . . ? N81 C84 C83 123.2(5) . . ? N81 C84 C85 123.0(5) . . ? C83 C84 C85 113.8(6) . . ? C86 C85 C84 122.4(6) . . ? C86 C85 H85 118.8 . . ? C84 C85 H85 118.8 . . ? C85 C86 C81 123.8(6) . . ? C85 C86 H86 118.1 . . ? C81 C86 H86 118.1 . . ? N81 C87 H87A 109.5 . . ? N81 C87 H87B 109.5 . . ? H87A C87 H87B 109.5 . . ? N81 C87 H87C 109.5 . . ? H87A C87 H87C 109.5 . . ? H87B C87 H87C 109.5 . . ? N81 C88 H88A 109.5 . . ? N81 C88 H88B 109.5 . . ? H88A C88 H88B 109.5 . . ? N81 C88 H88C 109.5 . . ? H88A C88 H88C 109.5 . . ? H88B C88 H88C 109.5 . . ? C84 N81 C87 120.2(6) . . ? C84 N81 C88 120.2(6) . . ? C87 N81 C88 112.7(7) . . ? C182 C181 C186 113.9(5) . . ? C182 C181 P4 115.3(11) . . ? C186 C181 P4 130.8(11) . . ? C183 C182 C181 123.5(6) . . ? C183 C182 H182 118.2 . . ? C181 C182 H182 118.2 . . ? C182 C183 C184 122.6(6) . . ? C182 C183 H183 118.7 . . ? C184 C183 H183 118.7 . . ? N181 C184 C185 124.2(5) . . ? N181 C184 C183 122.0(5) . . ? C185 C184 C183 113.8(6) . . ? C186 C185 C184 122.3(6) . . ? C186 C185 H185 118.8 . . ? C184 C185 H185 118.8 . . ? C185 C186 C181 123.8(6) . . ? C185 C186 H186 118.1 . . ? C181 C186 H186 118.1 . . ? N181 C187 H18D 109.5 . . ? N181 C187 H18E 109.5 . . ? H18D C187 H18E 109.5 . . ? N181 C187 H18F 109.5 . . ? H18D C187 H18F 109.5 . . ? H18E C187 H18F 109.5 . . ? N181 C188 H18G 109.5 . . ? N181 C188 H18H 109.5 . . ? H18G C188 H18H 109.5 . . ? N181 C188 H18I 109.5 . . ? H18G C188 H18I 109.5 . . ? H18H C188 H18I 109.5 . . ? C184 N181 C188 121.2(6) . . ? C184 N181 C187 119.4(6) . . ? C188 N181 C187 112.4(6) . . ? C96 C91 C92 120.5(12) . . ? C96 C91 S91 120.2(10) . . ? C92 C91 S91 119.4(10) . . ? C93 C92 C91 119.1(14) . . ? C93 C92 H92 120.4 . . ? C91 C92 H92 120.4 . . ? C92 C93 C94 127.1(15) . . ? C92 C93 H93 116.5 . . ? C94 C93 H93 116.5 . . ? C93 C94 C95 114.3(14) . . ? C93 C94 C97 125.1(16) . . ? C95 C94 C97 120.6(15) . . ? C94 C95 C96 120.1(14) . . ? C94 C95 H95 120.0 . . ? C96 C95 H95 120.0 . . ? C91 C96 C95 118.9(13) . . ? C91 C96 H96 120.5 . . ? C95 C96 H96 120.5 . . ? C94 C97 H97A 109.5 . . ? C94 C97 H97B 109.5 . . ? H97A C97 H97B 109.5 . . ? C94 C97 H97C 109.5 . . ? H97A C97 H97C 109.5 . . ? H97B C97 H97C 109.5 . . ? C196 C191 C192 120.7(11) . . ? C196 C191 S91 115.9(10) . . ? C192 C191 S91 123.4(10) . . ? C193 C192 C191 119.1(12) . . ? C193 C192 H192 120.4 . . ? C191 C192 H192 120.4 . . ? C192 C193 C194 126.9(14) . . ? C192 C193 H193 116.5 . . ? C194 C193 H193 116.5 . . ? C193 C194 C195 114.5(13) . . ? C193 C194 C197 124.9(15) . . ? C195 C194 C197 120.6(14) . . ? C194 C195 C196 120.1(13) . . ? C194 C195 H195 120.0 . . ? C196 C195 H195 120.0 . . ? C191 C196 C195 118.7(11) . . ? C191 C196 H196 120.6 . . ? C195 C196 H196 120.6 . . ? C194 C197 H19A 109.5 . . ? C194 C197 H19B 109.5 . . ? H19A C197 H19B 109.5 . . ? C194 C197 H19C 109.5 . . ? H19A C197 H19C 109.5 . . ? H19B C197 H19C 109.5 . . ? S91 O91 Ag1 134.6(3) . . ? S91 O92 Ag2 133.5(4) . . ? O93 S91 O92 113.5(4) . . ? O93 S91 O91 115.1(4) . . ? O92 S91 O91 111.3(4) . . ? O93 S91 C191 112.4(5) . . ? O92 S91 C191 99.7(3) . . ? O91 S91 C191 103.3(5) . . ? O93 S91 C91 87.4(4) . . ? O92 S91 C91 118.9(5) . . ? O91 S91 C91 108.8(6) . . ? _diffrn_measured_fraction_theta_max 0.974 _diffrn_reflns_theta_full 27.48 _diffrn_measured_fraction_theta_full 0.974 _refine_diff_density_max 1.281 _refine_diff_density_min -0.623 _refine_diff_density_rms 0.118 #===END data_ssg0146 _database_code_depnum_ccdc_archive 'CCDC 818385' #TrackingRef '- cc-revised.cif' _audit_creation_method SHELXL-97 #There was some highly disordered solvent in the structure. #This was removed from the calculations using the SQUEEZE program, #together with the uncoordinated triflate anions, which could not #be located. _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'C216 H276 Ag6 F12 N24 O12 P12 S4 2+,2 C F3 O3 S -' _chemical_formula_sum 'C218 H276 Ag6 F18 N24 O18 P12 S2' _chemical_formula_weight 5073.94 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Ag Ag -0.8971 1.1015 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting trigonal _symmetry_space_group_name_H-M 'P 3 1 c' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-y, x-y, z' '-x+y, -x, z' 'y, x, z+1/2' 'x-y, -y, z+1/2' '-x, -x+y, z+1/2' _cell_length_a 26.8708(8) _cell_length_b 26.8708(8) _cell_length_c 51.831(3) _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 120.00 _cell_volume 32410(2) _cell_formula_units_Z 4 _cell_measurement_temperature 120(2) _cell_measurement_reflns_used 9896 _cell_measurement_theta_min 2.25 _cell_measurement_theta_max 17.48 _exptl_crystal_description block _exptl_crystal_colour colourless _exptl_crystal_size_max 0.20 _exptl_crystal_size_mid 0.10 _exptl_crystal_size_min 0.10 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.040 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 10464 _exptl_absorpt_coefficient_mu 0.51 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.910 _exptl_absorpt_correction_T_max 0.955 _exptl_absorpt_process_details SADABS _exptl_special_details ; ? ; _diffrn_ambient_temperature 120(2) _diffrn_radiation_wavelength 0.6926 _diffrn_radiation_type synchrotron _diffrn_radiation_source 'Daresbury SRS station 9.8' _diffrn_radiation_monochromator 'silicon 111' _diffrn_measurement_device_type 'Bruker APEX2 CCD diffractometer' _diffrn_measurement_method 'thin-slice \w scans' _diffrn_detector_area_resol_mean ? _diffrn_reflns_number 85791 _diffrn_reflns_av_R_equivalents 0.0551 _diffrn_reflns_av_sigmaI/netI 0.0405 _diffrn_reflns_limit_h_min -24 _diffrn_reflns_limit_h_max 20 _diffrn_reflns_limit_k_min -23 _diffrn_reflns_limit_k_max 24 _diffrn_reflns_limit_l_min -47 _diffrn_reflns_limit_l_max 47 _diffrn_reflns_theta_min 2.13 _diffrn_reflns_theta_max 18.38 _reflns_number_total 16753 _reflns_number_gt 14610 _reflns_threshold_expression I>2\s(I) _computing_data_collection 'Bruker APEX2' _computing_cell_refinement 'Bruker SAINT' _computing_data_reduction 'Bruker SAINT' _computing_structure_solution 'Bruker SHELXTL' _computing_structure_refinement 'Bruker SHELXTL' _computing_molecular_graphics 'Bruker SHELXTL' _computing_publication_material 'Bruker SHELXTL and local programs' _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.1582P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment constr _refine_ls_extinction_method SHELXL _refine_ls_extinction_coef 0.0025(2) _refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^ _refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881' _refine_ls_abs_structure_Flack 0.06(3) _refine_ls_number_reflns 16753 _refine_ls_number_parameters 1882 _refine_ls_number_restraints 7688 _refine_ls_R_factor_all 0.0706 _refine_ls_R_factor_gt 0.0644 _refine_ls_wR_factor_ref 0.1913 _refine_ls_wR_factor_gt 0.1821 _refine_ls_goodness_of_fit_ref 1.045 _refine_ls_restrained_S_all 1.008 _refine_ls_shift/su_max 0.056 _refine_ls_shift/su_mean 0.002 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 0.46153(4) 0.80922(4) -0.04696(2) 0.1360(4) Uani 1 1 d . A . Ag2 Ag 0.47097(3) 0.66714(4) 0.051519(18) 0.1235(4) Uani 1 1 d . . . P1 P 0.54544(13) 0.79830(14) -0.04812(7) 0.1293(10) Uani 1 1 d . . . P2 P 0.44500(13) 0.58175(14) -0.06246(6) 0.1258(10) Uani 1 1 d . . . P3 P 0.53889(12) 0.66356(14) 0.02245(6) 0.1208(9) Uani 1 1 d . . . P4 P 0.44069(10) 0.66372(10) 0.09568(5) 0.0970(7) Uani 1 1 d . . . C1 C 0.5533(4) 0.7457(5) -0.0289(2) 0.127(3) Uani 1 1 d U A . H1A H 0.5888 0.7464 -0.0346 0.152 Uiso 1 1 calc R . . H1B H 0.5593 0.7588 -0.0107 0.152 Uiso 1 1 calc R . . C2 C 0.4939(5) 0.6570(4) -0.0565(2) 0.116(3) Uani 1 1 d U A . H2A H 0.5321 0.6659 -0.0631 0.139 Uiso 1 1 calc R . . H2B H 0.4811 0.6790 -0.0673 0.139 Uiso 1 1 calc R . . C3 C 0.5211(4) 0.6470(5) -0.0110(2) 0.118(3) Uani 1 1 d U A . H3A H 0.5550 0.6482 -0.0191 0.141 Uiso 1 1 calc R . . H3B H 0.4899 0.6064 -0.0116 0.141 Uiso 1 1 calc R . . C4 C 0.5023(5) 0.6805(5) -0.0295(2) 0.119(3) Uani 1 1 d U . . C5 C 0.4464(4) 0.6765(4) -0.01851(18) 0.097(2) Uani 1 1 d U A . H5A H 0.4535 0.6919 -0.0009 0.145 Uiso 1 1 calc R . . H5B H 0.4156 0.6362 -0.0183 0.145 Uiso 1 1 calc R . . H5C H 0.4350 0.6989 -0.0294 0.145 Uiso 1 1 calc R . . C6 C 0.3667(3) 0.6383(3) 0.1041(2) 0.094(2) Uani 1 1 d U . . H6A H 0.3448 0.5970 0.0997 0.113 Uiso 1 1 calc R . . H6B H 0.3651 0.6410 0.1231 0.113 Uiso 1 1 calc R . . C7 C 0.3333 0.6667 0.0924(3) 0.087(4) Uani 1 3 d SU . . C8 C 0.3333 0.6667 0.0648(3) 0.093(4) Uani 1 3 d SU . . H8A H 0.3151 0.6270 0.0584 0.139 Uiso 0.33 1 calc PR . . H8B H 0.3730 0.6881 0.0584 0.139 Uiso 0.33 1 calc PR . . H8C H 0.3119 0.6849 0.0584 0.139 Uiso 0.33 1 calc PR . . C9 C 0.6010(9) 0.8637(8) -0.0421(5) 0.132(7) Uani 0.61(2) 1 d PDU A 1 C10 C 0.6431(9) 0.8716(8) -0.0246(4) 0.132(6) Uani 0.61(2) 1 d PDU A 1 H10 H 0.6414 0.8386 -0.0171 0.159 Uiso 0.61(2) 1 calc PR A 1 C11 C 0.6881(9) 0.9255(8) -0.0174(4) 0.146(7) Uani 0.61(2) 1 d PDU A 1 H11 H 0.7156 0.9280 -0.0052 0.175 Uiso 0.61(2) 1 calc PR A 1 C12 C 0.6931(11) 0.9746(7) -0.0274(5) 0.166(8) Uani 0.61(2) 1 d PDU A 1 C13 C 0.6537(10) 0.9679(8) -0.0459(5) 0.164(7) Uani 0.61(2) 1 d PDU A 1 H13 H 0.6581 1.0010 -0.0546 0.197 Uiso 0.61(2) 1 calc PR A 1 C14 C 0.6069(9) 0.9140(8) -0.0523(5) 0.146(7) Uani 0.61(2) 1 d PDU A 1 H14 H 0.5787 0.9120 -0.0640 0.175 Uiso 0.61(2) 1 calc PR A 1 N1 N 0.7404(11) 1.0305(7) -0.0204(5) 0.213(9) Uani 0.61(2) 1 d PDU A 1 C15 C 0.7863(15) 1.0368(14) -0.0028(7) 0.262(18) Uani 0.61(2) 1 d PDU A 1 H15A H 0.8133 1.0777 0.0001 0.394 Uiso 0.61(2) 1 calc PR A 1 H15B H 0.8066 1.0187 -0.0105 0.394 Uiso 0.61(2) 1 calc PR A 1 H15C H 0.7693 1.0182 0.0137 0.394 Uiso 0.61(2) 1 calc PR A 1 C16 C 0.7424(13) 1.0835(9) -0.0293(7) 0.229(13) Uani 0.61(2) 1 d PDU A 1 H16A H 0.7762 1.1169 -0.0219 0.344 Uiso 0.61(2) 1 calc PR A 1 H16B H 0.7076 1.0835 -0.0236 0.344 Uiso 0.61(2) 1 calc PR A 1 H16C H 0.7447 1.0854 -0.0481 0.344 Uiso 0.61(2) 1 calc PR A 1 X9 C 0.6160(12) 0.8635(12) -0.0332(7) 0.125(9) Uani 0.39(2) 1 d PDU A 2 X10 C 0.6606(13) 0.8632(11) -0.0198(7) 0.139(10) Uani 0.39(2) 1 d PDU A 2 H10A H 0.6562 0.8275 -0.0143 0.167 Uiso 0.39(2) 1 calc PR A 2 X11 C 0.7116(13) 0.9136(11) -0.0141(6) 0.140(8) Uani 0.39(2) 1 d PDU A 2 H11A H 0.7409 0.9111 -0.0049 0.168 Uiso 0.39(2) 1 calc PR A 2 X12 C 0.7206(13) 0.9662(10) -0.0213(7) 0.161(9) Uani 0.39(2) 1 d PDU A 2 X13 C 0.6782(15) 0.9678(12) -0.0351(9) 0.169(9) Uani 0.39(2) 1 d PDU A 2 H13A H 0.6834 1.0036 -0.0410 0.203 Uiso 0.39(2) 1 calc PR A 2 X14 C 0.6269(13) 0.9169(13) -0.0409(8) 0.155(9) Uani 0.39(2) 1 d PDU A 2 H14A H 0.5983 0.9197 -0.0505 0.186 Uiso 0.39(2) 1 calc PR A 2 N1X N 0.7740(13) 1.0180(10) -0.0146(7) 0.180(10) Uani 0.39(2) 1 d PDU A 2 X15 C 0.8219(16) 1.0150(18) -0.0024(7) 0.203(15) Uani 0.39(2) 1 d PDU A 2 H15D H 0.8543 1.0539 0.0001 0.305 Uiso 0.39(2) 1 calc PR A 2 H15E H 0.8339 0.9934 -0.0136 0.305 Uiso 0.39(2) 1 calc PR A 2 H15F H 0.8095 0.9956 0.0143 0.305 Uiso 0.39(2) 1 calc PR A 2 X16 C 0.785(2) 1.0759(11) -0.0215(8) 0.203(15) Uani 0.39(2) 1 d PDU A 2 H16D H 0.8238 1.1045 -0.0154 0.304 Uiso 0.39(2) 1 calc PR A 2 H16E H 0.7566 1.0829 -0.0135 0.304 Uiso 0.39(2) 1 calc PR A 2 H16F H 0.7836 1.0787 -0.0403 0.304 Uiso 0.39(2) 1 calc PR A 2 C17 C 0.5604(4) 0.7892(5) -0.0823(2) 0.140(4) Uani 1 1 d DU A . C18 C 0.5178(5) 0.7764(5) -0.1006(2) 0.160(4) Uani 1 1 d DU . . H18 H 0.4820 0.7723 -0.0953 0.192 Uiso 1 1 calc R A . C19 C 0.5266(5) 0.7697(6) -0.1265(2) 0.202(7) Uani 1 1 d DU A . H19 H 0.4972 0.7601 -0.1390 0.243 Uiso 1 1 calc R . . C20 C 0.5798(5) 0.7775(8) -0.1334(2) 0.186(6) Uani 1 1 d DU . . C21 C 0.6220(5) 0.7897(7) -0.1159(2) 0.161(4) Uani 1 1 d DU A . H21 H 0.6579 0.7941 -0.1212 0.193 Uiso 1 1 calc R . . C22 C 0.6118(5) 0.7955(6) -0.0898(2) 0.162(5) Uani 1 1 d DU . . H22 H 0.6409 0.8040 -0.0773 0.195 Uiso 1 1 calc R A . N2 N 0.5897(5) 0.7670(7) -0.1600(2) 0.205(5) Uani 1 1 d DU A . C23 C 0.5448(7) 0.7551(12) -0.1793(3) 0.274(13) Uani 1 1 d DU . . H23A H 0.5582 0.7513 -0.1964 0.411 Uiso 1 1 calc R A . H23B H 0.5367 0.7869 -0.1795 0.411 Uiso 1 1 calc R . . H23C H 0.5097 0.7193 -0.1748 0.411 Uiso 1 1 calc R . . C24 C 0.6462(7) 0.7774(10) -0.1687(3) 0.229(8) Uani 1 1 d DU . . H24A H 0.6448 0.7702 -0.1873 0.343 Uiso 1 1 calc R A . H24B H 0.6560 0.7516 -0.1595 0.343 Uiso 1 1 calc R . . H24C H 0.6754 0.8174 -0.1651 0.343 Uiso 1 1 calc R . . C25 C 0.4434(8) 0.5773(8) -0.0975(3) 0.210(7) Uani 1 1 d DU . . C26 C 0.4671(11) 0.6228(9) -0.1141(3) 0.314(12) Uani 1 1 d DU . . H26 H 0.4871 0.6605 -0.1071 0.377 Uiso 1 1 calc R . . C27 C 0.4632(11) 0.6159(10) -0.1411(3) 0.360(14) Uani 1 1 d DU . . H27 H 0.4806 0.6483 -0.1522 0.432 Uiso 1 1 calc R . . C28 C 0.4339(15) 0.5617(11) -0.1509(3) 0.361(14) Uani 1 1 d DU . . C29 C 0.4084(15) 0.5143(10) -0.1352(3) 0.368(15) Uani 1 1 d DU . . H29 H 0.3908 0.4765 -0.1421 0.441 Uiso 1 1 calc R . . C30 C 0.4091(13) 0.5242(9) -0.1083(3) 0.353(14) Uani 1 1 d DU . . H30 H 0.3851 0.4929 -0.0973 0.424 Uiso 1 1 calc R . . N3 N 0.4318(14) 0.5541(12) -0.1789(3) 0.420(17) Uani 1 1 d DU . . C31 C 0.454(2) 0.6049(15) -0.1950(5) 0.54(3) Uani 1 1 d DU . . H31A H 0.4665 0.6389 -0.1841 0.812 Uiso 1 1 calc R . . H31B H 0.4237 0.6012 -0.2068 0.812 Uiso 1 1 calc R . . H31C H 0.4866 0.6088 -0.2051 0.812 Uiso 1 1 calc R . . C32 C 0.403(2) 0.4967(14) -0.1900(5) 0.58(4) Uani 1 1 d DU . . H32A H 0.3834 0.4683 -0.1764 0.863 Uiso 1 1 calc R . . H32B H 0.4321 0.4895 -0.1982 0.863 Uiso 1 1 calc R . . H32C H 0.3755 0.4938 -0.2031 0.863 Uiso 1 1 calc R . . C33 C 0.4794(4) 0.5427(5) -0.0524(2) 0.136(3) Uani 1 1 d DU . . C34 C 0.4511(5) 0.4977(5) -0.0356(3) 0.171(5) Uani 1 1 d DU . . H34 H 0.4147 0.4901 -0.0293 0.205 Uiso 1 1 calc R . . C35 C 0.4720(5) 0.4617(5) -0.0269(3) 0.202(6) Uani 1 1 d DU . . H35 H 0.4497 0.4296 -0.0160 0.242 Uiso 1 1 calc R . . C36 C 0.5256(6) 0.4753(7) -0.0347(4) 0.207(6) Uani 1 1 d DU . . C37 C 0.5536(7) 0.5166(7) -0.0533(3) 0.188(5) Uani 1 1 d DU . . H37 H 0.5879 0.5212 -0.0608 0.225 Uiso 1 1 calc R . . C38 C 0.5319(5) 0.5524(5) -0.0614(2) 0.147(4) Uani 1 1 d DU . . H38 H 0.5535 0.5831 -0.0730 0.176 Uiso 1 1 calc R . . N4 N 0.5514(6) 0.4424(7) -0.0248(4) 0.247(7) Uani 1 1 d DU . . C39 C 0.5126(11) 0.3893(11) -0.0113(7) 0.42(2) Uani 1 1 d DU . . H39A H 0.4795 0.3915 -0.0048 0.623 Uiso 1 1 calc R . . H39B H 0.5329 0.3840 0.0031 0.623 Uiso 1 1 calc R . . H39C H 0.4993 0.3568 -0.0233 0.623 Uiso 1 1 calc R . . C40 C 0.6027(9) 0.4485(10) -0.0374(5) 0.280(11) Uani 1 1 d DU . . H40A H 0.6203 0.4834 -0.0479 0.420 Uiso 1 1 calc R . . H40B H 0.5922 0.4150 -0.0484 0.420 Uiso 1 1 calc R . . H40C H 0.6302 0.4512 -0.0242 0.420 Uiso 1 1 calc R . . C41 C 0.6088(4) 0.7264(5) 0.0224(2) 0.139(4) Uani 1 1 d DU . . C42 C 0.6539(4) 0.7313(6) 0.0074(3) 0.173(5) Uani 1 1 d DU . . H42 H 0.6463 0.7009 -0.0042 0.208 Uiso 1 1 calc R . . C43 C 0.7089(5) 0.7774(6) 0.0082(3) 0.200(6) Uani 1 1 d DU . . H43 H 0.7386 0.7789 -0.0022 0.240 Uiso 1 1 calc R . . C44 C 0.7187(4) 0.8207(7) 0.0245(3) 0.205(6) Uani 1 1 d DU . . C45 C 0.6766(5) 0.8181(6) 0.0408(3) 0.174(5) Uani 1 1 d DU . . H45 H 0.6850 0.8481 0.0527 0.209 Uiso 1 1 calc R . . C46 C 0.6210(5) 0.7702(5) 0.0391(2) 0.148(4) Uani 1 1 d DU . . H46 H 0.5914 0.7683 0.0498 0.178 Uiso 1 1 calc R . . N5 N 0.7753(5) 0.8708(6) 0.0257(3) 0.241(7) Uani 1 1 d DU . . C47 C 0.8203(7) 0.8776(13) 0.0079(5) 0.39(2) Uani 1 1 d DU . . H47A H 0.8554 0.9142 0.0114 0.581 Uiso 1 1 calc R . . H47B H 0.8077 0.8774 -0.0098 0.581 Uiso 1 1 calc R . . H47C H 0.8279 0.8459 0.0103 0.581 Uiso 1 1 calc R . . C48 C 0.7856(10) 0.9152(10) 0.0455(5) 0.323(17) Uani 1 1 d DU . . H48A H 0.7488 0.9074 0.0529 0.484 Uiso 1 1 calc R . . H48B H 0.8047 0.9532 0.0374 0.484 Uiso 1 1 calc R . . H48C H 0.8102 0.9141 0.0592 0.484 Uiso 1 1 calc R . . C49 C 0.5491(5) 0.6044(6) 0.0322(2) 0.150(4) Uani 1 1 d DU . . C50 C 0.5302(5) 0.5830(5) 0.0562(3) 0.158(4) Uani 1 1 d DU . . H50 H 0.5096 0.5969 0.0658 0.190 Uiso 1 1 calc R . . C51 C 0.5399(6) 0.5416(5) 0.0671(3) 0.184(5) Uani 1 1 d DU . . H51 H 0.5252 0.5270 0.0838 0.220 Uiso 1 1 calc R . . C52 C 0.5704(8) 0.5215(8) 0.0542(3) 0.208(6) Uani 1 1 d DU . . C53 C 0.5872(9) 0.5407(9) 0.0297(3) 0.230(7) Uani 1 1 d DU . . H53 H 0.6048 0.5242 0.0196 0.276 Uiso 1 1 calc R . . C54 C 0.5793(8) 0.5841(8) 0.0189(3) 0.210(6) Uani 1 1 d DU . . H54 H 0.5950 0.5994 0.0024 0.252 Uiso 1 1 calc R . . N6 N 0.5769(9) 0.4744(8) 0.0646(3) 0.265(7) Uani 1 1 d DU . . C55 C 0.5585(12) 0.4521(12) 0.0909(4) 0.306(13) Uani 1 1 d DU . . H55A H 0.5328 0.4651 0.0976 0.460 Uiso 1 1 calc R . . H55B H 0.5923 0.4662 0.1021 0.460 Uiso 1 1 calc R . . H55C H 0.5381 0.4100 0.0906 0.460 Uiso 1 1 calc R . . C56 C 0.6137(12) 0.4565(12) 0.0510(5) 0.316(13) Uani 1 1 d DU . . H56A H 0.6232 0.4739 0.0338 0.473 Uiso 1 1 calc R . . H56B H 0.5933 0.4145 0.0494 0.473 Uiso 1 1 calc R . . H56C H 0.6492 0.4691 0.0609 0.473 Uiso 1 1 calc R . . C57 C 0.4518(3) 0.6098(4) 0.11332(18) 0.107(3) Uani 1 1 d DU . . C58 C 0.4175(4) 0.5524(4) 0.1073(2) 0.129(3) Uani 1 1 d DU . . H58 H 0.3871 0.5408 0.0952 0.155 Uiso 1 1 calc R . . C59 C 0.4275(4) 0.5114(5) 0.1190(2) 0.147(4) Uani 1 1 d DU . . H59 H 0.4016 0.4717 0.1160 0.177 Uiso 1 1 calc R . . C60 C 0.4738(5) 0.5275(4) 0.1348(3) 0.161(4) Uani 1 1 d DU . . C61 C 0.5058(6) 0.5840(5) 0.1416(3) 0.168(5) Uani 1 1 d DU . . H61 H 0.5360 0.5955 0.1538 0.201 Uiso 1 1 calc R . . C62 C 0.4945(5) 0.6252(5) 0.1308(3) 0.147(4) Uani 1 1 d DU . . H62 H 0.5170 0.6643 0.1358 0.177 Uiso 1 1 calc R . . N7 N 0.4827(6) 0.4869(4) 0.1494(3) 0.211(6) Uani 1 1 d DU . . C63 C 0.4464(7) 0.4251(5) 0.1446(4) 0.225(9) Uani 1 1 d DU . . H63A H 0.4576 0.4037 0.1563 0.338 Uiso 1 1 calc R . . H63B H 0.4513 0.4166 0.1267 0.338 Uiso 1 1 calc R . . H63C H 0.4061 0.4137 0.1476 0.338 Uiso 1 1 calc R . . C64 C 0.5288(10) 0.5036(7) 0.1683(5) 0.298(14) Uani 1 1 d DU . . H64A H 0.5257 0.4692 0.1762 0.447 Uiso 1 1 calc R . . H64B H 0.5254 0.5277 0.1816 0.447 Uiso 1 1 calc R . . H64C H 0.5660 0.5254 0.1596 0.447 Uiso 1 1 calc R . . C65 C 0.4873(4) 0.7325(4) 0.1117(2) 0.121(3) Uani 1 1 d DU . . C66 C 0.5254(4) 0.7757(4) 0.0957(2) 0.147(4) Uani 1 1 d DU . . H66 H 0.5248 0.7678 0.0778 0.176 Uiso 1 1 calc R . . C67 C 0.5640(5) 0.8295(5) 0.1043(3) 0.174(5) Uani 1 1 d DU . . H67 H 0.5889 0.8592 0.0929 0.209 Uiso 1 1 calc R . . C68 C 0.5648(6) 0.8380(5) 0.1298(3) 0.168(4) Uani 1 1 d DU . . C69 C 0.5268(6) 0.7985(5) 0.1471(2) 0.166(5) Uani 1 1 d DU . . H69 H 0.5275 0.8080 0.1648 0.199 Uiso 1 1 calc R . . C70 C 0.4867(5) 0.7430(4) 0.1377(2) 0.142(3) Uani 1 1 d DU . . H70 H 0.4602 0.7140 0.1490 0.171 Uiso 1 1 calc R . . N8 N 0.6054(7) 0.8956(6) 0.1383(3) 0.234(7) Uani 1 1 d DU . . C71 C 0.6468(10) 0.9381(9) 0.1199(4) 0.332(18) Uani 1 1 d DU . . H71A H 0.6380 0.9221 0.1025 0.498 Uiso 1 1 calc R . . H71B H 0.6858 0.9474 0.1246 0.498 Uiso 1 1 calc R . . H71C H 0.6440 0.9731 0.1205 0.498 Uiso 1 1 calc R . . C72 C 0.6045(10) 0.9045(8) 0.1657(3) 0.243(9) Uani 1 1 d DU . . H72A H 0.6326 0.9445 0.1699 0.364 Uiso 1 1 calc R . . H72B H 0.6143 0.8788 0.1750 0.364 Uiso 1 1 calc R . . H72C H 0.5661 0.8964 0.1709 0.364 Uiso 1 1 calc R . . Ag3 Ag 0.88103(4) 0.86006(4) 0.28518(2) 0.1344(4) Uani 1 1 d . . . Ag4 Ag 1.02684(4) 0.87909(4) 0.181018(17) 0.1247(4) Uani 1 1 d . . . P5 P 0.92881(15) 0.80731(14) 0.29525(6) 0.1251(9) Uani 1 1 d . . . P6 P 1.14054(14) 0.93205(14) 0.28428(6) 0.1244(9) Uani 1 1 d D . . P7 P 1.02362(12) 0.80730(12) 0.20986(6) 0.1138(8) Uani 1 1 d . . . P8 P 1.03732(11) 0.91481(11) 0.13786(5) 0.0987(7) Uani 1 1 d . . . C73 C 1.0028(5) 0.8371(5) 0.28911(19) 0.118(3) Uani 1 1 d U B . H73A H 1.0229 0.8712 0.3004 0.141 Uiso 1 1 calc R . . H73B H 1.0134 0.8088 0.2953 0.141 Uiso 1 1 calc R . . C74 C 1.0981(5) 0.8792(5) 0.2628(3) 0.131(3) Uani 1 1 d U B . H74A H 1.1135 0.8933 0.2453 0.157 Uiso 1 1 calc R . . H74B H 1.1031 0.8457 0.2662 0.157 Uiso 1 1 calc R . . C75 C 0.9995(6) 0.8023(5) 0.24366(19) 0.124(3) Uani 1 1 d U B . H75A H 0.9580 0.7897 0.2432 0.149 Uiso 1 1 calc R . . H75B H 1.0030 0.7710 0.2520 0.149 Uiso 1 1 calc R . . C76 C 1.0292(5) 0.8560(5) 0.2621(2) 0.120(3) Uani 1 1 d U . . C77 C 1.0189(5) 0.9024(4) 0.2510(2) 0.116(3) Uani 1 1 d U B . H77A H 1.0368 0.9363 0.2622 0.174 Uiso 1 1 calc R . . H77B H 0.9775 0.8880 0.2500 0.174 Uiso 1 1 calc R . . H77C H 1.0357 0.9129 0.2337 0.174 Uiso 1 1 calc R . . C78 C 1.0446(4) 0.9835(3) 0.13127(17) 0.090(2) Uani 1 1 d U . . H78A H 1.0832 1.0130 0.1373 0.108 Uiso 1 1 calc R . . H78B H 1.0444 0.9874 0.1123 0.108 Uiso 1 1 calc R . . C79 C 1.0000 1.0000 0.1426(3) 0.095(4) Uani 1 3 d SU . . C80 C 1.0000 1.0000 0.1730(3) 0.121(5) Uani 1 3 d SU . . H80A H 1.0382 1.0286 0.1793 0.181 Uiso 0.33 1 calc PR . . H80B H 0.9904 0.9618 0.1793 0.181 Uiso 0.33 1 calc PR . . H80C H 0.9714 1.0096 0.1793 0.181 Uiso 0.33 1 calc PR . . C81 C 0.9225(6) 0.7984(5) 0.3300(2) 0.157(4) Uani 1 1 d DU . . C82 C 0.8757(7) 0.7960(6) 0.3425(2) 0.194(5) Uani 1 1 d DU . . H82 H 0.8480 0.8000 0.3327 0.232 Uiso 1 1 calc R . . C83 C 0.8681(7) 0.7879(6) 0.3691(2) 0.221(6) Uani 1 1 d DU . . H83 H 0.8351 0.7852 0.3773 0.265 Uiso 1 1 calc R . . C84 C 0.9093(8) 0.7841(7) 0.3831(2) 0.208(6) Uani 1 1 d DU . . C85 C 0.9533(7) 0.7811(9) 0.3709(2) 0.222(7) Uani 1 1 d DU . . H85 H 0.9780 0.7722 0.3804 0.266 Uiso 1 1 calc R . . C86 C 0.9613(7) 0.7912(9) 0.3444(2) 0.207(6) Uani 1 1 d DU . . H86 H 0.9939 0.7932 0.3363 0.248 Uiso 1 1 calc R . . N9 N 0.9020(8) 0.7756(8) 0.4111(2) 0.274(8) Uani 1 1 d DU . . C87 C 0.8502(10) 0.7700(7) 0.4229(4) 0.290(10) Uani 1 1 d DU . . H87A H 0.8307 0.7821 0.4106 0.435 Uiso 1 1 calc R . . H87B H 0.8606 0.7943 0.4383 0.435 Uiso 1 1 calc R . . H87C H 0.8244 0.7298 0.4278 0.435 Uiso 1 1 calc R . . C88 C 0.9431(12) 0.7656(16) 0.4256(4) 0.43(2) Uani 1 1 d DU . . H88A H 0.9744 0.7709 0.4141 0.638 Uiso 1 1 calc R . . H88B H 0.9235 0.7263 0.4324 0.638 Uiso 1 1 calc R . . H88C H 0.9589 0.7930 0.4399 0.638 Uiso 1 1 calc R . . C89 C 0.8888(5) 0.7338(5) 0.28168(19) 0.127(3) Uani 1 1 d DU . . C90 C 0.8410(5) 0.7166(5) 0.26660(18) 0.152(4) Uani 1 1 d DU . . H90 H 0.8284 0.7430 0.2626 0.182 Uiso 1 1 calc R . . C91 C 0.8103(6) 0.6598(5) 0.2570(2) 0.180(5) Uani 1 1 d DU . . H91 H 0.7775 0.6480 0.2464 0.216 Uiso 1 1 calc R . . C92 C 0.8285(6) 0.6226(5) 0.2631(3) 0.178(5) Uani 1 1 d DU . . C93 C 0.8771(6) 0.6401(5) 0.2781(3) 0.171(5) Uani 1 1 d DU . . H93 H 0.8898 0.6137 0.2820 0.205 Uiso 1 1 calc R . . C94 C 0.9075(6) 0.6962(4) 0.2877(2) 0.152(4) Uani 1 1 d DU . . H94 H 0.9406 0.7081 0.2981 0.182 Uiso 1 1 calc R . . N10 N 0.7987(7) 0.5647(5) 0.2524(3) 0.219(6) Uani 1 1 d DU . . C95 C 0.7473(9) 0.5471(10) 0.2368(4) 0.273(10) Uani 1 1 d DU . . H95A H 0.7416 0.5801 0.2341 0.409 Uiso 1 1 calc R . . H95B H 0.7137 0.5165 0.2457 0.409 Uiso 1 1 calc R . . H95C H 0.7519 0.5330 0.2200 0.409 Uiso 1 1 calc R . . C96 C 0.8193(9) 0.5246(6) 0.2583(4) 0.244(8) Uani 1 1 d DU . . H96A H 0.8545 0.5443 0.2687 0.366 Uiso 1 1 calc R . . H96B H 0.8274 0.5109 0.2422 0.366 Uiso 1 1 calc R . . H96C H 0.7898 0.4918 0.2680 0.366 Uiso 1 1 calc R . . C97 C 1.1302(6) 0.9001(6) 0.3155(3) 0.175(5) Uani 1 1 d DU B . C98 C 1.1338(7) 0.8529(6) 0.3209(3) 0.220(6) Uani 1 1 d DU . . H98 H 1.1426 0.8344 0.3075 0.264 Uiso 1 1 calc R B . C99 C 1.1245(8) 0.8309(8) 0.3460(3) 0.277(8) Uani 1 1 d DU B . H99 H 1.1294 0.7989 0.3494 0.333 Uiso 1 1 calc R . . C100 C 1.1088(12) 0.8533(10) 0.3656(3) 0.310(10) Uani 1 1 d DU . . C101 C 1.1070(9) 0.9027(8) 0.3615(2) 0.261(8) Uani 1 1 d DU B . H101 H 1.1010 0.9226 0.3753 0.314 Uiso 1 1 calc R . . C102 C 1.1145(7) 0.9224(7) 0.3361(2) 0.186(5) Uani 1 1 d DU . . H102 H 1.1084 0.9536 0.3326 0.223 Uiso 1 1 calc R B . N11 N 1.1052(13) 0.8331(10) 0.3923(3) 0.395(14) Uani 1 1 d DU B . C103 C 1.1091(17) 0.7817(13) 0.3966(5) 0.47(2) Uani 1 1 d DU . . H10B H 1.1172 0.7689 0.3802 0.698 Uiso 1 1 calc R B . H10C H 1.0727 0.7512 0.4036 0.698 Uiso 1 1 calc R . . H10D H 1.1402 0.7903 0.4089 0.698 Uiso 1 1 calc R . . C104 C 1.0927(16) 0.8617(13) 0.4133(4) 0.48(2) Uani 1 1 d DU . . H10E H 1.0925 0.8957 0.4065 0.722 Uiso 1 1 calc R B . H10F H 1.1222 0.8735 0.4267 0.722 Uiso 1 1 calc R . . H10G H 1.0550 0.8351 0.4207 0.722 Uiso 1 1 calc R . . C105 C 1.2119(6) 0.9500(8) 0.2745(4) 0.125(5) Uani 0.630(19) 1 d PDU B 1 C106 C 1.2596(8) 0.9835(9) 0.2893(4) 0.170(8) Uani 0.630(19) 1 d PDU B 1 H106 H 1.2536 0.9924 0.3064 0.204 Uiso 0.630(19) 1 calc PR B 1 C107 C 1.3156(8) 1.0052(11) 0.2811(4) 0.190(9) Uani 0.630(19) 1 d PDU B 1 H107 H 1.3458 1.0307 0.2922 0.228 Uiso 0.630(19) 1 calc PR B 1 C108 C 1.3295(8) 0.9919(14) 0.2581(5) 0.210(9) Uani 0.630(19) 1 d PDU B 1 C109 C 1.2836(8) 0.9633(15) 0.2419(5) 0.225(11) Uani 0.630(19) 1 d PDU B 1 H109 H 1.2902 0.9596 0.2242 0.270 Uiso 0.630(19) 1 calc PR B 1 C110 C 1.2272(8) 0.9392(13) 0.2509(4) 0.179(9) Uani 0.630(19) 1 d PDU B 1 H110 H 1.1972 0.9134 0.2398 0.214 Uiso 0.630(19) 1 calc PR B 1 N12 N 1.3893(8) 1.0211(14) 0.2489(5) 0.236(11) Uani 0.630(19) 1 d PDU B 1 C111 C 1.4365(11) 1.0543(17) 0.2670(7) 0.28(2) Uani 0.630(19) 1 d PDU B 1 H11B H 1.4208 1.0532 0.2842 0.422 Uiso 0.630(19) 1 calc PR B 1 H11C H 1.4587 1.0942 0.2611 0.422 Uiso 0.630(19) 1 calc PR B 1 H11D H 1.4616 1.0375 0.2678 0.422 Uiso 0.630(19) 1 calc PR B 1 C112 C 1.4012(15) 1.0095(19) 0.2226(6) 0.30(2) Uani 0.630(19) 1 d PDU B 1 H11E H 1.3648 0.9843 0.2137 0.450 Uiso 0.630(19) 1 calc PR B 1 H11F H 1.4243 0.9906 0.2233 0.450 Uiso 0.630(19) 1 calc PR B 1 H11G H 1.4223 1.0457 0.2131 0.450 Uiso 0.630(19) 1 calc PR B 1 X105 C 1.2017(11) 0.9229(17) 0.2844(8) 0.168(12) Uani 0.370(19) 1 d PDU B 2 X106 C 1.2455(13) 0.9540(18) 0.3014(7) 0.191(12) Uani 0.370(19) 1 d PDU B 2 H10H H 1.2374 0.9628 0.3181 0.229 Uiso 0.370(19) 1 calc PR B 2 X107 C 1.3020(12) 0.9726(16) 0.2941(6) 0.173(11) Uani 0.370(19) 1 d PDU B 2 H10I H 1.3314 0.9904 0.3067 0.208 Uiso 0.370(19) 1 calc PR B 2 X108 C 1.3169(11) 0.9664(18) 0.2697(7) 0.182(10) Uani 0.370(19) 1 d PDU B 2 X109 C 1.2732(12) 0.9262(19) 0.2546(6) 0.184(11) Uani 0.370(19) 1 d PDU B 2 H10J H 1.2814 0.9106 0.2399 0.220 Uiso 0.370(19) 1 calc PR B 2 X110 C 1.2162(12) 0.9088(19) 0.2612(7) 0.168(11) Uani 0.370(19) 1 d PDU B 2 H11H H 1.1866 0.8864 0.2493 0.202 Uiso 0.370(19) 1 calc PR B 2 N12X N 1.3755(11) 0.979(2) 0.2641(7) 0.215(12) Uani 0.370(19) 1 d PDU B 2 X111 C 1.4221(14) 1.016(3) 0.2820(10) 0.25(2) Uani 0.370(19) 1 d PDU B 2 H11I H 1.4056 1.0183 0.2985 0.382 Uiso 0.370(19) 1 calc PR B 2 H11J H 1.4446 1.0545 0.2746 0.382 Uiso 0.370(19) 1 calc PR B 2 H11K H 1.4471 0.9996 0.2848 0.382 Uiso 0.370(19) 1 calc PR B 2 X112 C 1.389(2) 0.970(3) 0.2374(9) 0.28(3) Uani 0.370(19) 1 d PDU B 2 H11L H 1.3535 0.9446 0.2283 0.419 Uiso 0.370(19) 1 calc PR B 2 H11M H 1.4139 0.9533 0.2378 0.419 Uiso 0.370(19) 1 calc PR B 2 H11N H 1.4090 1.0075 0.2285 0.419 Uiso 0.370(19) 1 calc PR B 2 C113 C 0.9736(4) 0.7380(4) 0.19744(19) 0.123(3) Uani 1 1 d DU . . C114 C 0.9670(4) 0.7316(4) 0.1709(2) 0.132(3) Uani 1 1 d DU . . H114 H 0.9890 0.7637 0.1599 0.158 Uiso 1 1 calc R . . C115 C 0.9281(4) 0.6784(4) 0.1600(2) 0.135(3) Uani 1 1 d DU . . H115 H 0.9242 0.6747 0.1418 0.162 Uiso 1 1 calc R . . C116 C 0.8955(6) 0.6313(4) 0.1754(2) 0.159(4) Uani 1 1 d DU . . C117 C 0.9011(9) 0.6393(6) 0.2015(2) 0.233(9) Uani 1 1 d DU . . H117 H 0.8761 0.6087 0.2125 0.279 Uiso 1 1 calc R . . C118 C 0.9423(8) 0.6911(5) 0.2124(2) 0.208(7) Uani 1 1 d DU . . H118 H 0.9486 0.6935 0.2305 0.249 Uiso 1 1 calc R . . N13 N 0.8580(5) 0.5763(4) 0.1633(2) 0.178(4) Uani 1 1 d DU . . C119 C 0.8514(10) 0.5724(8) 0.1355(3) 0.270(13) Uani 1 1 d DU . . H11O H 0.8792 0.6093 0.1277 0.405 Uiso 1 1 calc R . . H11P H 0.8123 0.5633 0.1310 0.405 Uiso 1 1 calc R . . H11Q H 0.8583 0.5422 0.1290 0.405 Uiso 1 1 calc R . . C120 C 0.8224(11) 0.5281(7) 0.1800(4) 0.285(13) Uani 1 1 d DU . . H12A H 0.8346 0.5386 0.1979 0.428 Uiso 1 1 calc R . . H12B H 0.8263 0.4950 0.1751 0.428 Uiso 1 1 calc R . . H12C H 0.7821 0.5182 0.1782 0.428 Uiso 1 1 calc R . . C121 C 1.0914(4) 0.8095(4) 0.21053(18) 0.119(3) Uani 1 1 d DU . . C122 C 1.1358(4) 0.8473(4) 0.1954(2) 0.143(4) Uani 1 1 d DU . . H122 H 1.1298 0.8729 0.1849 0.172 Uiso 1 1 calc R . . C123 C 1.1887(5) 0.8510(5) 0.1945(2) 0.159(4) Uani 1 1 d DU . . H123 H 1.2186 0.8782 0.1837 0.191 Uiso 1 1 calc R . . C124 C 1.1964(5) 0.8140(5) 0.2095(3) 0.153(4) Uani 1 1 d DU . . C125 C 1.1538(5) 0.7743(6) 0.2250(2) 0.148(4) Uani 1 1 d DU . . H125 H 1.1606 0.7493 0.2355 0.178 Uiso 1 1 calc R . . C126 C 1.1001(5) 0.7709(5) 0.2253(2) 0.131(3) Uani 1 1 d DU . . H126 H 1.0696 0.7425 0.2354 0.157 Uiso 1 1 calc R . . N14 N 1.2520(5) 0.8174(6) 0.2094(3) 0.189(4) Uani 1 1 d DU . . C127 C 1.2959(7) 0.8573(7) 0.1909(4) 0.204(7) Uani 1 1 d DU . . H12D H 1.3313 0.8557 0.1931 0.305 Uiso 1 1 calc R . . H12E H 1.3038 0.8965 0.1942 0.305 Uiso 1 1 calc R . . H12F H 1.2815 0.8460 0.1733 0.305 Uiso 1 1 calc R . . C128 C 1.2637(9) 0.7802(12) 0.2263(5) 0.307(14) Uani 1 1 d DU . . H12G H 1.3034 0.7889 0.2237 0.461 Uiso 1 1 calc R . . H12H H 1.2373 0.7398 0.2220 0.461 Uiso 1 1 calc R . . H12I H 1.2582 0.7871 0.2443 0.461 Uiso 1 1 calc R . . C129 C 0.9815(4) 0.8645(4) 0.11712(17) 0.103(2) Uani 1 1 d DU . . C130 C 0.9810(4) 0.8719(5) 0.09090(18) 0.131(3) Uani 1 1 d DU . . H130 H 1.0088 0.9065 0.0829 0.158 Uiso 1 1 calc R . . C131 C 0.9377(4) 0.8264(5) 0.0762(2) 0.167(5) Uani 1 1 d DU . . H131 H 0.9359 0.8313 0.0581 0.200 Uiso 1 1 calc R . . C132 C 0.8978(5) 0.7747(5) 0.0876(2) 0.139(3) Uani 1 1 d DU . . C133 C 0.8960(5) 0.7685(5) 0.1134(2) 0.145(4) Uani 1 1 d DU . . H133 H 0.8669 0.7348 0.1216 0.174 Uiso 1 1 calc R . . C134 C 0.9383(4) 0.8133(4) 0.1273(2) 0.123(3) Uani 1 1 d DU . . H134 H 0.9378 0.8087 0.1455 0.147 Uiso 1 1 calc R . . N15 N 0.8504(5) 0.7305(5) 0.0726(2) 0.186(4) Uani 1 1 d DU . . C135 C 0.8527(8) 0.7336(10) 0.0447(2) 0.244(9) Uani 1 1 d DU . . H13B H 0.8811 0.7727 0.0394 0.366 Uiso 1 1 calc R . . H13C H 0.8149 0.7238 0.0379 0.366 Uiso 1 1 calc R . . H13D H 0.8639 0.7065 0.0379 0.366 Uiso 1 1 calc R . . C136 C 0.8115(6) 0.6755(5) 0.0852(3) 0.197(6) Uani 1 1 d DU . . H13E H 0.8161 0.6801 0.1039 0.295 Uiso 1 1 calc R . . H13F H 0.8209 0.6463 0.0795 0.295 Uiso 1 1 calc R . . H13G H 0.7717 0.6634 0.0805 0.295 Uiso 1 1 calc R . . C137 C 1.1049(4) 0.9258(4) 0.12431(19) 0.110(3) Uani 1 1 d DU . . C138 C 1.1214(4) 0.8850(4) 0.12858(18) 0.127(3) Uani 1 1 d DU . . H138 H 1.0970 0.8526 0.1389 0.152 Uiso 1 1 calc R . . C139 C 1.1704(4) 0.8883(4) 0.11902(19) 0.128(3) Uani 1 1 d DU . . H139 H 1.1791 0.8586 0.1221 0.154 Uiso 1 1 calc R . . C140 C 1.2057(4) 0.9351(5) 0.1051(2) 0.141(3) Uani 1 1 d DU . . C141 C 1.1906(5) 0.9747(5) 0.0986(3) 0.156(4) Uani 1 1 d DU . . H141 H 1.2149 1.0059 0.0877 0.188 Uiso 1 1 calc R . . C142 C 1.1397(4) 0.9704(4) 0.1078(2) 0.134(3) Uani 1 1 d DU . . H142 H 1.1290 0.9978 0.1028 0.160 Uiso 1 1 calc R . . N16 N 1.2590(4) 0.9426(4) 0.0946(2) 0.162(4) Uani 1 1 d DU . . C143 C 1.2751(6) 0.9006(6) 0.1021(4) 0.194(7) Uani 1 1 d DU . . H14B H 1.3115 0.9099 0.0939 0.291 Uiso 1 1 calc R . . H14C H 1.2451 0.8622 0.0967 0.291 Uiso 1 1 calc R . . H14D H 1.2795 0.9012 0.1209 0.291 Uiso 1 1 calc R . . C144 C 1.2935(7) 0.9879(6) 0.0763(4) 0.224(9) Uani 1 1 d DU . . H14E H 1.3272 0.9851 0.0714 0.337 Uiso 1 1 calc R . . H14F H 1.3060 1.0254 0.0842 0.337 Uiso 1 1 calc R . . H14G H 1.2705 0.9836 0.0609 0.337 Uiso 1 1 calc R . . S1 S 0.47444(11) 0.81544(11) 0.02802(6) 0.1116(8) Uani 1 1 d DU A . O1 O 0.4574(4) 0.8180(4) 0.00271(16) 0.162(3) Uani 1 1 d DU . . O2 O 0.4998(4) 0.7798(4) 0.0299(2) 0.166(3) Uani 1 1 d DU . . O3 O 0.4341(3) 0.8083(3) 0.04788(16) 0.142(2) Uani 1 1 d DU . . C145 C 0.5333(5) 0.8851(5) 0.0342(2) 0.157(4) Uani 1 1 d DU . . F1 F 0.5744(3) 0.9024(5) 0.0175(2) 0.249(5) Uani 1 1 d DU A . F2 F 0.5198(4) 0.9250(3) 0.0327(2) 0.221(4) Uani 1 1 d DU A . F3 F 0.5561(5) 0.8906(4) 0.0570(2) 0.236(4) Uani 1 1 d DU A . S2 S 0.3333 0.6667 -0.07799(12) 0.1455(18) Uani 1 3 d SDU . . O4 O 0.3822(5) 0.7211(6) -0.0736(3) 0.284(9) Uani 1 1 d DU . . C146 C 0.3333 0.6667 -0.1135(4) 0.204(9) Uani 1 3 d SDU . . F4 F 0.3822(6) 0.6783(11) -0.1224(2) 0.338(10) Uani 1 1 d DU A . S3 S 0.87339(15) 0.84742(16) 0.20656(7) 0.1426(11) Uani 1 1 d DU . . O5 O 0.8762(6) 0.8336(5) 0.23156(18) 0.226(5) Uani 1 1 d DU . . O6 O 0.9224(4) 0.8613(6) 0.1904(3) 0.231(5) Uani 1 1 d DU . . O7 O 0.8469(6) 0.8803(5) 0.2017(3) 0.224(5) Uani 1 1 d DU . . C147 C 0.8227(5) 0.7781(6) 0.1919(2) 0.181(4) Uani 1 1 d DU . . F5 F 0.8117(5) 0.7895(5) 0.1680(2) 0.242(5) Uani 1 1 d DU . . F6 F 0.8483(7) 0.7464(5) 0.1934(2) 0.268(6) Uani 1 1 d DU . . F7 F 0.7738(5) 0.7555(6) 0.2047(3) 0.288(6) Uani 1 1 d DU . . S4 S 1.0000 1.0000 0.31375(11) 0.1378(16) Uani 1 3 d SDU . . O8 O 0.9416(4) 0.9619(4) 0.3080(2) 0.178(3) Uani 1 1 d DU . . C148 C 1.0000 1.0000 0.3494(3) 0.162(6) Uani 1 3 d SDU . . F8 F 0.9828(6) 0.9464(5) 0.3567(2) 0.254(5) Uani 1 1 d DU . . 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 0.1410(7) 0.1146(6) 0.1572(8) 0.0330(5) 0.0604(6) 0.0675(5) Ag2 0.0999(5) 0.1670(8) 0.1219(6) -0.0153(5) -0.0062(4) 0.0804(5) P1 0.115(2) 0.124(2) 0.140(2) 0.0005(18) 0.0431(18) 0.0530(18) P2 0.129(2) 0.131(2) 0.132(2) -0.0466(18) -0.0184(18) 0.0757(19) P3 0.0981(18) 0.151(2) 0.130(2) -0.0411(18) -0.0162(16) 0.0744(18) P4 0.0823(15) 0.0902(15) 0.1184(18) -0.0126(13) -0.0159(13) 0.0431(12) C1 0.102(6) 0.125(6) 0.159(9) -0.041(6) -0.005(6) 0.061(5) C2 0.112(7) 0.116(7) 0.133(6) -0.030(5) -0.004(5) 0.066(6) C3 0.092(6) 0.135(7) 0.138(7) -0.035(6) -0.007(5) 0.066(6) C4 0.104(6) 0.126(6) 0.128(7) -0.027(6) -0.010(5) 0.058(5) C5 0.095(5) 0.093(6) 0.104(6) -0.022(5) -0.015(4) 0.048(4) C6 0.075(5) 0.079(5) 0.137(7) -0.010(5) -0.010(5) 0.045(4) C7 0.070(5) 0.070(5) 0.122(9) 0.000 0.000 0.035(2) C8 0.078(5) 0.078(5) 0.123(8) 0.000 0.000 0.039(3) C9 0.120(13) 0.129(9) 0.137(17) 0.009(10) -0.001(10) 0.054(10) C10 0.116(14) 0.141(9) 0.144(14) -0.001(10) 0.005(10) 0.067(8) C11 0.110(13) 0.150(9) 0.152(13) 0.006(10) 0.004(10) 0.045(9) C12 0.137(14) 0.141(8) 0.191(16) -0.011(11) -0.009(10) 0.049(10) C13 0.150(15) 0.133(9) 0.174(17) 0.038(11) 0.012(10) 0.044(10) C14 0.134(13) 0.148(10) 0.141(17) 0.017(11) -0.009(10) 0.060(9) N1 0.182(17) 0.147(9) 0.226(17) 0.002(13) -0.002(13) 0.019(11) C15 0.24(3) 0.20(2) 0.22(3) -0.04(2) -0.07(2) 0.013(19) C16 0.16(2) 0.142(11) 0.31(3) 0.035(19) 0.10(2) 0.024(15) X9 0.097(15) 0.144(11) 0.12(2) 0.023(14) 0.058(13) 0.051(13) X10 0.113(18) 0.146(11) 0.128(17) 0.011(14) 0.028(14) 0.043(11) X11 0.119(16) 0.145(11) 0.136(17) -0.017(13) 0.033(14) 0.051(11) X12 0.143(16) 0.138(10) 0.181(17) -0.023(14) 0.025(13) 0.055(11) X13 0.153(16) 0.141(12) 0.18(2) 0.010(15) 0.028(14) 0.050(12) X14 0.143(15) 0.140(12) 0.16(2) 0.010(15) 0.026(13) 0.055(12) N1X 0.155(17) 0.150(12) 0.20(2) -0.044(16) 0.031(15) 0.049(12) X15 0.17(2) 0.22(3) 0.14(3) -0.03(2) -0.01(2) 0.04(2) X16 0.22(3) 0.132(12) 0.20(3) -0.079(19) 0.02(3) 0.046(18) C17 0.113(7) 0.130(8) 0.147(8) -0.027(7) 0.025(5) 0.038(7) C18 0.123(8) 0.199(12) 0.139(8) 0.030(9) 0.043(6) 0.066(9) C19 0.130(8) 0.305(18) 0.129(7) 0.023(11) 0.027(7) 0.077(11) C20 0.115(8) 0.239(14) 0.136(7) 0.010(9) 0.038(6) 0.037(9) C21 0.122(8) 0.205(12) 0.144(7) 0.023(9) 0.049(6) 0.073(9) C22 0.116(7) 0.190(11) 0.149(7) -0.027(9) 0.021(7) 0.052(8) N2 0.156(8) 0.261(14) 0.154(7) -0.005(9) 0.033(6) 0.071(9) C23 0.178(14) 0.44(3) 0.131(9) 0.022(16) 0.024(8) 0.098(19) C24 0.187(12) 0.31(2) 0.183(14) 0.027(15) 0.061(10) 0.118(16) C25 0.292(19) 0.267(17) 0.154(11) -0.092(9) -0.041(11) 0.201(16) C26 0.47(3) 0.315(18) 0.156(11) -0.067(11) -0.045(18) 0.20(2) C27 0.50(3) 0.40(2) 0.148(10) -0.062(11) -0.014(18) 0.20(2) C28 0.41(3) 0.45(2) 0.159(11) -0.118(11) -0.046(17) 0.16(2) C29 0.44(3) 0.39(2) 0.176(12) -0.149(12) -0.050(19) 0.14(3) C30 0.46(3) 0.320(18) 0.183(11) -0.125(12) -0.006(18) 0.12(2) N3 0.41(3) 0.53(3) 0.168(11) -0.124(13) -0.020(18) 0.12(3) C31 0.62(6) 0.61(4) 0.19(2) -0.06(2) -0.01(4) 0.16(6) C32 0.65(6) 0.58(4) 0.18(2) -0.18(2) 0.05(3) 0.07(5) C33 0.113(7) 0.122(7) 0.178(10) -0.065(6) -0.026(6) 0.063(6) C34 0.113(8) 0.117(9) 0.284(16) -0.026(8) -0.013(8) 0.059(7) C35 0.143(9) 0.118(9) 0.343(18) -0.004(9) -0.016(10) 0.064(8) C36 0.184(11) 0.185(12) 0.295(17) 0.006(9) -0.008(11) 0.126(10) C37 0.189(11) 0.200(13) 0.227(15) -0.016(9) 0.003(9) 0.137(10) C38 0.158(8) 0.168(9) 0.154(9) -0.043(6) -0.001(7) 0.111(8) N4 0.184(11) 0.216(13) 0.37(2) 0.050(12) -0.024(12) 0.125(10) C39 0.28(2) 0.34(3) 0.60(5) 0.24(3) -0.04(3) 0.14(2) C40 0.28(2) 0.30(2) 0.37(3) -0.04(2) -0.028(18) 0.23(2) C41 0.102(6) 0.164(9) 0.153(10) -0.034(7) -0.027(6) 0.069(7) C42 0.102(7) 0.213(11) 0.211(12) -0.061(10) -0.030(7) 0.084(7) C43 0.105(7) 0.240(14) 0.245(15) -0.072(11) -0.017(9) 0.078(7) C44 0.096(6) 0.253(13) 0.235(15) -0.089(11) -0.045(7) 0.064(7) C45 0.128(7) 0.187(11) 0.176(11) -0.060(9) -0.030(7) 0.056(7) C46 0.119(6) 0.175(10) 0.135(9) -0.033(7) -0.032(6) 0.062(6) N5 0.117(7) 0.245(13) 0.309(17) -0.081(12) -0.033(9) 0.052(7) C47 0.115(11) 0.46(4) 0.42(4) -0.18(3) 0.000(13) 0.020(17) C48 0.24(2) 0.30(3) 0.26(2) -0.11(2) -0.045(18) 0.009(19) C49 0.117(8) 0.223(12) 0.151(8) -0.034(8) -0.036(7) 0.116(9) C50 0.160(10) 0.163(10) 0.178(10) -0.023(8) -0.016(8) 0.101(9) C51 0.208(13) 0.183(12) 0.195(11) -0.007(9) 0.002(10) 0.124(10) C52 0.217(13) 0.276(15) 0.218(12) 0.013(10) -0.001(11) 0.189(12) C53 0.237(14) 0.328(18) 0.245(14) 0.043(13) 0.050(13) 0.231(14) C54 0.212(13) 0.299(17) 0.220(13) 0.022(11) 0.027(11) 0.203(13) N6 0.295(17) 0.336(18) 0.283(16) 0.043(13) -0.015(13) 0.248(16) C55 0.31(3) 0.28(3) 0.39(3) 0.15(2) 0.09(3) 0.19(2) C56 0.43(4) 0.34(3) 0.34(3) 0.05(2) 0.03(2) 0.32(3) C57 0.070(5) 0.108(5) 0.133(7) -0.006(5) -0.015(5) 0.038(5) C58 0.107(7) 0.104(6) 0.174(10) 0.006(6) -0.015(6) 0.051(5) C59 0.124(8) 0.121(7) 0.190(11) 0.026(7) -0.003(6) 0.056(6) C60 0.133(9) 0.132(6) 0.226(13) 0.025(8) -0.028(7) 0.072(7) C61 0.172(11) 0.146(7) 0.185(11) 0.019(8) -0.056(9) 0.079(8) C62 0.139(9) 0.121(7) 0.185(11) -0.015(7) -0.049(7) 0.067(7) N7 0.200(11) 0.144(6) 0.311(15) -0.010(9) -0.093(10) 0.102(8) C63 0.216(16) 0.128(7) 0.35(3) -0.001(11) -0.063(15) 0.101(10) C64 0.36(3) 0.168(13) 0.41(3) -0.041(16) -0.22(2) 0.160(16) C65 0.113(7) 0.124(7) 0.135(7) -0.017(5) -0.027(6) 0.065(5) C66 0.087(7) 0.119(7) 0.193(9) -0.020(6) 0.000(6) 0.020(5) C67 0.124(9) 0.148(8) 0.209(10) -0.026(8) 0.003(9) 0.036(7) C68 0.144(10) 0.149(8) 0.196(10) -0.031(7) -0.046(8) 0.063(6) C69 0.189(12) 0.147(8) 0.142(8) -0.029(6) -0.075(7) 0.069(7) C70 0.179(9) 0.133(7) 0.140(7) -0.019(6) -0.056(7) 0.097(6) N8 0.193(12) 0.194(10) 0.222(11) -0.046(9) -0.011(10) 0.028(8) C71 0.23(2) 0.211(18) 0.34(2) -0.095(17) 0.06(2) -0.054(17) C72 0.36(3) 0.213(16) 0.194(10) -0.062(11) -0.122(14) 0.170(17) Ag3 0.1290(7) 0.1471(8) 0.1329(7) 0.0266(5) 0.0195(5) 0.0734(6) Ag4 0.1567(8) 0.1230(6) 0.1146(6) 0.0214(5) 0.0187(5) 0.0850(6) P5 0.152(3) 0.129(2) 0.0971(18) 0.0244(16) 0.0128(17) 0.0722(19) P6 0.133(2) 0.121(2) 0.124(2) 0.0042(17) -0.0072(17) 0.0681(18) P7 0.1189(19) 0.1131(19) 0.1122(19) 0.0172(15) 0.0087(15) 0.0601(16) P8 0.1019(16) 0.0913(16) 0.1086(17) 0.0061(13) 0.0117(13) 0.0526(14) C73 0.124(7) 0.126(7) 0.098(5) 0.000(5) -0.016(5) 0.059(6) C74 0.131(6) 0.116(7) 0.152(9) 0.003(6) 0.006(6) 0.067(6) C75 0.157(8) 0.116(6) 0.104(6) 0.020(5) -0.013(6) 0.073(6) C76 0.120(6) 0.127(7) 0.114(6) 0.006(5) 0.013(5) 0.064(6) C77 0.125(7) 0.107(6) 0.124(7) 0.005(5) 0.014(6) 0.064(6) C78 0.090(5) 0.083(5) 0.094(5) 0.005(4) -0.003(4) 0.041(4) C79 0.095(5) 0.095(5) 0.094(7) 0.000 0.000 0.047(3) C80 0.131(8) 0.131(8) 0.100(7) 0.000 0.000 0.066(4) C81 0.226(13) 0.137(8) 0.119(8) 0.045(7) 0.034(7) 0.099(9) C82 0.298(15) 0.191(11) 0.133(8) 0.061(9) 0.071(9) 0.153(12) C83 0.297(17) 0.209(14) 0.135(8) 0.045(11) 0.067(9) 0.109(14) C84 0.325(17) 0.161(10) 0.107(7) 0.043(9) 0.040(7) 0.098(12) C85 0.233(15) 0.254(16) 0.100(7) 0.020(10) -0.007(8) 0.063(13) C86 0.213(13) 0.267(16) 0.105(7) 0.050(10) 0.010(8) 0.093(12) N9 0.345(19) 0.257(16) 0.108(7) -0.001(10) 0.021(8) 0.066(15) C87 0.45(3) 0.132(11) 0.199(16) 0.025(12) 0.145(16) 0.078(18) C88 0.41(4) 0.62(5) 0.118(14) 0.12(2) 0.003(16) 0.16(3) C89 0.160(9) 0.121(7) 0.094(7) 0.020(6) 0.014(5) 0.065(6) C90 0.188(10) 0.150(7) 0.085(7) 0.014(6) -0.009(6) 0.060(8) C91 0.207(12) 0.151(8) 0.128(9) 0.020(8) -0.019(8) 0.049(8) C92 0.219(12) 0.119(7) 0.137(10) 0.031(7) 0.027(7) 0.040(8) C93 0.198(12) 0.105(7) 0.194(13) 0.031(7) 0.028(8) 0.065(8) C94 0.184(10) 0.110(7) 0.147(9) 0.035(6) 0.021(7) 0.062(7) N10 0.270(15) 0.142(8) 0.168(11) 0.014(7) 0.020(9) 0.046(9) C95 0.26(2) 0.218(19) 0.25(2) -0.067(16) -0.020(14) 0.052(15) C96 0.30(2) 0.105(10) 0.25(2) -0.018(11) 0.019(16) 0.043(11) C97 0.221(13) 0.161(10) 0.131(8) 0.019(8) -0.052(9) 0.086(9) C98 0.271(17) 0.182(12) 0.190(10) 0.031(10) -0.084(11) 0.101(11) C99 0.31(2) 0.236(16) 0.225(12) 0.097(13) -0.085(16) 0.088(14) C100 0.37(2) 0.259(17) 0.177(10) 0.106(12) -0.041(14) 0.065(15) C101 0.289(19) 0.219(14) 0.126(8) 0.061(9) -0.005(11) 0.015(13) C102 0.203(13) 0.218(13) 0.101(7) 0.042(8) -0.022(8) 0.078(10) N11 0.47(3) 0.31(2) 0.202(11) 0.114(14) -0.092(17) 0.045(19) C103 0.53(5) 0.41(4) 0.31(3) 0.20(2) -0.13(3) 0.12(4) C104 0.64(5) 0.32(3) 0.148(13) 0.059(18) -0.07(2) -0.01(3) C105 0.147(10) 0.135(14) 0.141(13) -0.013(10) -0.034(8) 0.106(10) C106 0.133(11) 0.169(17) 0.179(16) -0.038(13) -0.021(9) 0.054(12) C107 0.140(10) 0.21(2) 0.193(17) -0.029(15) -0.010(11) 0.066(14) C108 0.146(10) 0.25(2) 0.209(18) -0.045(15) -0.007(10) 0.081(14) C109 0.159(10) 0.29(2) 0.185(18) -0.038(17) 0.001(10) 0.080(17) C110 0.150(10) 0.25(2) 0.137(16) -0.021(15) -0.022(10) 0.105(14) N12 0.160(10) 0.27(2) 0.25(2) -0.025(18) 0.026(12) 0.086(16) C111 0.143(14) 0.26(4) 0.34(4) -0.12(3) 0.048(19) 0.03(2) C112 0.23(3) 0.32(4) 0.23(3) 0.01(3) 0.079(19) 0.04(3) X105 0.145(13) 0.17(2) 0.18(2) -0.018(18) -0.024(13) 0.075(17) X106 0.131(14) 0.21(2) 0.18(2) -0.044(18) -0.006(13) 0.049(18) X107 0.140(12) 0.18(2) 0.20(2) -0.062(17) -0.010(13) 0.085(17) X108 0.128(11) 0.22(2) 0.182(18) -0.029(16) -0.007(12) 0.077(15) X109 0.148(12) 0.24(2) 0.144(18) -0.008(15) -0.024(13) 0.087(16) X110 0.139(11) 0.22(2) 0.121(18) 0.018(16) -0.028(14) 0.069(17) N12X 0.136(12) 0.28(3) 0.22(2) -0.051(19) 0.002(14) 0.099(18) X111 0.109(19) 0.32(5) 0.30(4) -0.10(4) 0.01(3) 0.08(3) X112 0.18(3) 0.31(5) 0.26(3) -0.06(4) 0.07(2) 0.06(4) C113 0.135(8) 0.121(6) 0.123(6) 0.006(5) 0.021(6) 0.072(6) C114 0.135(8) 0.131(6) 0.133(6) -0.016(6) 0.007(6) 0.070(6) C115 0.104(7) 0.136(7) 0.149(8) -0.011(5) 0.027(6) 0.047(5) C116 0.175(11) 0.124(6) 0.149(7) -0.019(6) 0.016(7) 0.053(6) C117 0.300(19) 0.131(9) 0.154(7) 0.016(7) 0.011(12) 0.023(10) C118 0.279(17) 0.120(8) 0.139(8) 0.002(6) 0.002(10) 0.036(9) N13 0.155(9) 0.143(7) 0.191(8) -0.016(6) 0.016(7) 0.040(6) C119 0.27(2) 0.201(16) 0.184(9) -0.085(11) 0.028(14) 0.007(16) C120 0.28(2) 0.142(11) 0.266(17) -0.009(12) 0.031(19) -0.019(14) C121 0.151(7) 0.113(7) 0.110(7) 0.011(5) 0.030(6) 0.080(6) C122 0.141(8) 0.134(8) 0.165(10) 0.030(7) 0.030(7) 0.076(7) C123 0.150(8) 0.143(9) 0.200(12) 0.016(7) 0.051(8) 0.085(8) C124 0.166(8) 0.160(10) 0.174(11) -0.017(7) 0.008(7) 0.113(8) C125 0.184(9) 0.168(10) 0.138(9) -0.007(6) -0.005(7) 0.122(8) C126 0.170(8) 0.132(8) 0.123(8) 0.001(6) 0.005(7) 0.100(7) N14 0.192(9) 0.190(11) 0.232(12) 0.007(8) 0.030(8) 0.131(9) C127 0.167(11) 0.168(13) 0.30(2) -0.004(10) 0.038(11) 0.099(10) C128 0.24(2) 0.46(4) 0.34(3) 0.15(2) 0.065(18) 0.27(2) C129 0.093(6) 0.108(6) 0.113(6) -0.007(5) 0.017(5) 0.052(4) C130 0.128(8) 0.155(8) 0.104(6) -0.008(6) -0.005(6) 0.065(6) C131 0.141(9) 0.188(9) 0.129(8) -0.054(6) 0.024(6) 0.052(7) C132 0.122(7) 0.147(7) 0.154(7) -0.032(7) -0.017(6) 0.072(5) C133 0.146(8) 0.114(7) 0.167(7) -0.021(6) -0.027(7) 0.059(6) C134 0.106(7) 0.112(7) 0.141(7) 0.002(5) -0.002(5) 0.047(5) N15 0.161(9) 0.190(9) 0.176(8) -0.047(8) -0.020(7) 0.064(6) C135 0.180(14) 0.36(2) 0.170(8) -0.103(12) -0.057(10) 0.118(15) C136 0.167(12) 0.121(8) 0.290(16) -0.074(8) -0.043(11) 0.062(7) C137 0.102(6) 0.096(6) 0.143(8) -0.003(5) 0.015(5) 0.058(5) C138 0.141(7) 0.146(8) 0.126(8) 0.011(6) 0.019(6) 0.096(7) C139 0.156(8) 0.139(8) 0.137(8) -0.007(6) 0.021(6) 0.108(7) C140 0.128(7) 0.132(8) 0.178(10) -0.009(6) 0.019(6) 0.076(6) C141 0.134(8) 0.121(8) 0.231(13) 0.027(7) 0.067(8) 0.076(7) C142 0.113(7) 0.115(7) 0.176(10) 0.016(6) 0.044(6) 0.060(6) N16 0.160(8) 0.156(8) 0.208(10) -0.008(6) 0.035(7) 0.107(7) C143 0.146(10) 0.174(12) 0.30(2) 0.018(11) 0.054(12) 0.112(9) C144 0.164(13) 0.141(11) 0.37(2) 0.042(11) 0.115(14) 0.076(10) S1 0.0963(16) 0.1039(17) 0.136(2) -0.0104(15) 0.0117(15) 0.0511(14) O1 0.165(7) 0.165(7) 0.127(5) 0.008(5) 0.005(5) 0.061(5) O2 0.161(7) 0.149(6) 0.213(8) -0.055(6) -0.040(6) 0.096(6) O3 0.142(5) 0.127(5) 0.148(6) -0.001(4) 0.032(5) 0.060(4) C145 0.140(9) 0.121(7) 0.182(10) -0.039(8) 0.025(6) 0.045(5) F1 0.112(5) 0.264(10) 0.268(9) -0.085(9) 0.049(6) 0.016(5) F2 0.217(8) 0.099(4) 0.316(12) -0.022(6) 0.045(7) 0.057(5) F3 0.199(8) 0.195(8) 0.231(8) -0.091(7) -0.058(6) 0.038(6) S2 0.146(3) 0.146(3) 0.145(4) 0.000 0.000 0.0729(14) O4 0.164(9) 0.285(13) 0.204(10) -0.036(10) 0.034(8) -0.036(9) C146 0.228(13) 0.228(13) 0.154(9) 0.000 0.000 0.114(7) F4 0.272(14) 0.54(3) 0.162(8) -0.056(14) 0.038(8) 0.17(2) S3 0.140(2) 0.155(3) 0.133(2) 0.018(2) 0.0039(19) 0.074(2) O5 0.276(13) 0.164(8) 0.145(6) 0.021(6) -0.014(7) 0.040(8) O6 0.169(8) 0.257(12) 0.249(11) -0.012(10) 0.062(8) 0.092(7) O7 0.203(10) 0.201(9) 0.308(15) -0.023(9) -0.029(9) 0.132(8) C147 0.178(10) 0.177(9) 0.182(10) -0.006(9) -0.020(8) 0.084(7) F5 0.226(10) 0.277(11) 0.179(7) -0.039(7) -0.073(6) 0.092(8) F6 0.433(17) 0.215(9) 0.239(10) 0.043(8) 0.062(11) 0.224(12) F7 0.167(7) 0.245(11) 0.346(13) 0.035(10) 0.033(8) 0.023(6) S4 0.147(3) 0.147(3) 0.120(4) 0.000 0.000 0.0733(13) O8 0.155(6) 0.175(7) 0.197(8) -0.027(6) -0.041(6) 0.076(6) C148 0.180(9) 0.180(9) 0.125(8) 0.000 0.000 0.090(5) F8 0.298(13) 0.229(9) 0.204(9) 0.098(8) 0.008(9) 0.109(10) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Ag1 P1 2.415(3) . ? Ag1 P2 2.407(3) 2_665 ? Ag1 O1 2.593(8) . ? Ag1 O4 2.647(10) . ? Ag2 P3 2.405(3) . ? Ag2 P4 2.416(3) . ? Ag2 O2 2.946(9) . ? Ag2 O3 2.670(8) 3_565 ? P1 C1 1.827(13) . ? P1 C9 1.670(18) . ? P1 X9 1.98(3) . ? P1 C17 1.859(11) . ? P2 Ag1 2.407(3) 3_565 ? P2 C2 1.804(11) . ? P2 C25 1.820(16) . ? P2 C33 1.788(12) . ? P3 C3 1.794(11) . ? P3 C41 1.791(12) . ? P3 C49 1.816(13) . ? P4 C6 1.803(9) . ? P4 C57 1.858(10) . ? P4 C65 1.833(11) . ? C1 H1A 0.990 . ? C1 H1B 0.990 . ? C1 C4 1.596(16) . ? C2 H2A 0.990 . ? C2 H2B 0.990 . ? C2 C4 1.508(15) . ? C3 H3A 0.990 . ? C3 H3B 0.990 . ? C3 C4 1.560(17) . ? C4 C5 1.559(15) . ? C5 H5A 0.980 . ? C5 H5B 0.980 . ? C5 H5C 0.980 . ? C6 H6A 0.990 . ? C6 H6B 0.990 . ? C6 C7 1.560(11) . ? C7 C6 1.560(11) 2_665 ? C7 C6 1.560(11) 3_565 ? C7 C8 1.43(2) . ? C8 H8A 0.980 . ? C8 H8B 0.980 . ? C8 H8C 0.980 . ? C9 C10 1.381(13) . ? C9 C14 1.386(13) . ? C10 H10 0.950 . ? C10 C11 1.396(13) . ? C11 H11 0.950 . ? C11 C12 1.360(13) . ? C12 C13 1.372(13) . ? C12 N1 1.448(13) . ? C13 H13 0.950 . ? C13 C14 1.403(13) . ? C14 H14 0.950 . ? N1 C15 1.474(13) . ? N1 C16 1.471(13) . ? C15 H15A 0.980 . ? C15 H15B 0.980 . ? C15 H15C 0.980 . ? C16 H16A 0.980 . ? C16 H16B 0.980 . ? C16 H16C 0.980 . ? X9 X10 1.390(14) . ? X9 X14 1.373(13) . ? X10 H10A 0.950 . ? X10 X11 1.394(13) . ? X11 H11A 0.950 . ? X11 X12 1.364(13) . ? X12 X13 1.365(13) . ? X12 N1X 1.455(13) . ? X13 H13A 0.950 . ? X13 X14 1.404(14) . ? X14 H14A 0.950 . ? N1X X15 1.472(14) . ? N1X X16 1.472(14) . ? X15 H15D 0.980 . ? X15 H15E 0.980 . ? X15 H15F 0.980 . ? X16 H16D 0.980 . ? X16 H16E 0.980 . ? X16 H16F 0.980 . ? C17 C18 1.395(11) . ? C17 C22 1.361(11) . ? C18 H18 0.950 . ? C18 C19 1.390(11) . ? C19 H19 0.950 . ? C19 C20 1.384(11) . ? C20 C21 1.359(11) . ? C20 N2 1.458(11) . ? C21 H21 0.950 . ? C21 C22 1.404(11) . ? C22 H22 0.950 . ? N2 C23 1.475(12) . ? N2 C24 1.471(12) . ? C23 H23A 0.980 . ? C23 H23B 0.980 . ? C23 H23C 0.980 . ? C24 H24A 0.980 . ? C24 H24B 0.980 . ? C24 H24C 0.980 . ? C25 C26 1.361(13) . ? C25 C30 1.374(13) . ? C26 H26 0.950 . ? C26 C27 1.411(13) . ? C27 H27 0.950 . ? C27 C28 1.360(13) . ? C28 C29 1.370(13) . ? C28 N3 1.465(13) . ? C29 H29 0.950 . ? C29 C30 1.417(13) . ? C30 H30 0.950 . ? N3 C31 1.448(14) . ? N3 C32 1.455(13) . ? C31 H31A 0.980 . ? C31 H31B 0.980 . ? C31 H31C 0.980 . ? C32 H32A 0.980 . ? C32 H32B 0.980 . ? C32 H32C 0.980 . ? C33 C34 1.372(11) . ? C33 C38 1.383(11) . ? C34 H34 0.950 . ? C34 C35 1.413(12) . ? C35 H35 0.950 . ? C35 C36 1.358(12) . ? C36 C37 1.378(12) . ? C36 N4 1.460(12) . ? C37 H37 0.950 . ? C37 C38 1.413(11) . ? C38 H38 0.950 . ? N4 C39 1.457(13) . ? N4 C40 1.458(13) . ? C39 H39A 0.980 . ? C39 H39B 0.980 . ? C39 H39C 0.980 . ? C40 H40A 0.980 . ? C40 H40B 0.980 . ? C40 H40C 0.980 . ? C41 C42 1.390(11) . ? C41 C46 1.363(11) . ? C42 H42 0.950 . ? C42 C43 1.374(11) . ? C43 H43 0.950 . ? C43 C44 1.351(11) . ? C44 C45 1.384(11) . ? C44 N5 1.443(12) . ? C45 H45 0.950 . ? C45 C46 1.404(11) . ? C46 H46 0.950 . ? N5 C47 1.458(13) . ? N5 C48 1.488(12) . ? C47 H47A 0.980 . ? C47 H47B 0.980 . ? C47 H47C 0.980 . ? C48 H48A 0.980 . ? C48 H48B 0.980 . ? C48 H48C 0.980 . ? C49 C50 1.360(11) . ? C49 C54 1.368(11) . ? C50 H50 0.950 . ? C50 C51 1.385(12) . ? C51 H51 0.950 . ? C51 C52 1.361(12) . ? C52 C53 1.359(12) . ? C52 N6 1.462(12) . ? C53 H53 0.950 . ? C53 C54 1.402(12) . ? C54 H54 0.950 . ? N6 C55 1.475(13) . ? N6 C56 1.479(13) . ? C55 H55A 0.980 . ? C55 H55B 0.980 . ? C55 H55C 0.980 . ? C56 H56A 0.980 . ? C56 H56B 0.980 . ? C56 H56C 0.980 . ? C57 C58 1.380(10) . ? C57 C62 1.355(10) . ? C58 H58 0.950 . ? C58 C59 1.397(11) . ? C59 H59 0.950 . ? C59 C60 1.365(11) . ? C60 C61 1.365(11) . ? C60 N7 1.446(11) . ? C61 H61 0.950 . ? C61 C62 1.404(11) . ? C62 H62 0.950 . ? N7 C63 1.466(11) . ? N7 C64 1.459(12) . ? C63 H63A 0.980 . ? C63 H63B 0.980 . ? C63 H63C 0.980 . ? C64 H64A 0.980 . ? C64 H64B 0.980 . ? C64 H64C 0.980 . ? C65 C66 1.376(11) . ? C65 C70 1.382(11) . ? C66 H66 0.950 . ? C66 C67 1.365(11) . ? C67 H67 0.950 . ? C67 C68 1.339(11) . ? C68 C69 1.373(11) . ? C68 N8 1.447(12) . ? C69 H69 0.950 . ? C69 C70 1.418(11) . ? C70 H70 0.950 . ? N8 C71 1.477(12) . ? N8 C72 1.444(12) . ? C71 H71A 0.980 . ? C71 H71B 0.980 . ? C71 H71C 0.980 . ? C72 H72A 0.980 . ? C72 H72B 0.980 . ? C72 H72C 0.980 . ? Ag3 P5 2.398(3) . ? Ag3 P6 2.398(3) 3_675 ? Ag3 O5 2.856(10) . ? Ag3 O8 2.663(9) . ? Ag4 P7 2.408(3) . ? Ag4 P8 2.395(3) . ? Ag4 O6 2.646(11) . ? Ag4 O7 2.652(12) 2_765 ? P5 C73 1.761(12) . ? P5 C81 1.811(13) . ? P5 C89 1.852(12) . ? P6 Ag3 2.398(3) 2_765 ? P6 C74 1.714(13) . ? P6 C97 1.787(13) . ? P6 C105 1.802(14) . ? P6 X105 1.780(18) . ? P7 C75 1.849(11) . ? P7 C113 1.786(11) . ? P7 C121 1.793(11) . ? P8 C78 1.790(9) . ? P8 C129 1.790(10) . ? P8 C137 1.828(9) . ? C73 H73A 0.990 . ? C73 H73B 0.990 . ? C73 C76 1.539(15) . ? C74 H74A 0.990 . ? C74 H74B 0.990 . ? C74 C76 1.632(16) . ? C75 H75A 0.990 . ? C75 H75B 0.990 . ? C75 C76 1.575(16) . ? C76 C77 1.519(16) . ? C77 H77A 0.980 . ? C77 H77B 0.980 . ? C77 H77C 0.980 . ? C78 H78A 0.990 . ? C78 H78B 0.990 . ? C78 C79 1.584(10) . ? C79 C78 1.584(10) 3_675 ? C79 C78 1.584(10) 2_765 ? C79 C80 1.58(2) . ? C80 H80A 0.980 . ? C80 H80B 0.980 . ? C80 H80C 0.980 . ? C81 C82 1.391(12) . ? C81 C86 1.373(12) . ? C82 H82 0.950 . ? C82 C83 1.392(12) . ? C83 H83 0.950 . ? C83 C84 1.372(12) . ? C84 C85 1.380(12) . ? C84 N9 1.467(12) . ? C85 H85 0.950 . ? C85 C86 1.396(12) . ? C86 H86 0.950 . ? N9 C87 1.457(13) . ? N9 C88 1.466(13) . ? C87 H87A 0.980 . ? C87 H87B 0.980 . ? C87 H87C 0.980 . ? C88 H88A 0.980 . ? C88 H88B 0.980 . ? C88 H88C 0.980 . ? C89 C90 1.371(11) . ? C89 C94 1.370(11) . ? C90 H90 0.950 . ? C90 C91 1.413(11) . ? C91 H91 0.950 . ? C91 C92 1.351(12) . ? C92 C93 1.385(11) . ? C92 N10 1.458(12) . ? C93 H93 0.950 . ? C93 C94 1.398(11) . ? C94 H94 0.950 . ? N10 C95 1.461(12) . ? N10 C96 1.470(13) . ? C95 H95A 0.980 . ? C95 H95B 0.980 . ? C95 H95C 0.980 . ? C96 H96A 0.980 . ? C96 H96B 0.980 . ? C96 H96C 0.980 . ? C97 C98 1.347(12) . ? C97 C102 1.390(12) . ? C98 H98 0.950 . ? C98 C99 1.400(12) . ? C99 H99 0.950 . ? C99 C100 1.350(13) . ? C100 C101 1.369(13) . ? C100 N11 1.473(12) . ? C101 H101 0.950 . ? C101 C102 1.397(12) . ? C102 H102 0.950 . ? N11 C103 1.455(13) . ? N11 C104 1.464(13) . ? C103 H10B 0.980 . ? C103 H10C 0.980 . ? C103 H10D 0.980 . ? C104 H10E 0.980 . ? C104 H10F 0.980 . ? C104 H10G 0.980 . ? C105 C106 1.375(13) . ? C105 C110 1.363(13) . ? C106 H106 0.950 . ? C106 C107 1.380(13) . ? C107 H107 0.950 . ? C107 C108 1.352(13) . ? C108 C109 1.365(13) . ? C108 N12 1.471(13) . ? C109 H109 0.950 . ? C109 C110 1.400(13) . ? C110 H110 0.950 . ? N12 C111 1.466(13) . ? N12 C112 1.471(13) . ? C111 H11B 0.980 . ? C111 H11C 0.980 . ? C111 H11D 0.980 . ? C112 H11E 0.980 . ? C112 H11F 0.980 . ? C112 H11G 0.980 . ? X105 X106 1.370(14) . ? X105 X110 1.373(14) . ? X106 H10H 0.950 . ? X106 X107 1.392(14) . ? X107 H10I 0.950 . ? X107 X108 1.361(13) . ? X108 X109 1.376(14) . ? X108 N12X 1.464(14) . ? X109 H10J 0.950 . ? X109 X110 1.400(14) . ? X110 H11H 0.950 . ? N12X X111 1.470(14) . ? N12X X112 1.478(14) . ? X111 H11I 0.980 . ? X111 H11J 0.980 . ? X111 H11K 0.980 . ? X112 H11L 0.980 . ? X112 H11M 0.980 . ? X112 H11N 0.980 . ? C113 C114 1.388(10) . ? C113 C118 1.355(11) . ? C114 H114 0.950 . ? C114 C115 1.399(10) . ? C115 H115 0.950 . ? C115 C116 1.376(11) . ? C116 C117 1.365(11) . ? C116 N13 1.451(11) . ? C117 H117 0.950 . ? C117 C118 1.395(12) . ? C118 H118 0.950 . ? N13 C119 1.450(12) . ? N13 C120 1.449(12) . ? C119 H11O 0.980 . ? C119 H11P 0.980 . ? C119 H11Q 0.980 . ? C120 H12A 0.980 . ? C120 H12B 0.980 . ? C120 H12C 0.980 . ? C121 C122 1.362(10) . ? C121 C126 1.397(10) . ? C122 H122 0.950 . ? C122 C123 1.378(11) . ? C123 H123 0.950 . ? C123 C124 1.359(11) . ? C124 C125 1.368(11) . ? C124 N14 1.449(11) . ? C125 H125 0.950 . ? C125 C126 1.400(11) . ? C126 H126 0.950 . ? N14 C127 1.480(12) . ? N14 C128 1.477(12) . ? C127 H12D 0.980 . ? C127 H12E 0.980 . ? C127 H12F 0.980 . ? C128 H12G 0.980 . ? C128 H12H 0.980 . ? C128 H12I 0.980 . ? C129 C130 1.374(10) . ? C129 C134 1.388(10) . ? C130 H130 0.950 . ? C130 C131 1.417(11) . ? C131 H131 0.950 . ? C131 C132 1.394(11) . ? C132 C133 1.346(11) . ? C132 N15 1.458(11) . ? C133 H133 0.950 . ? C133 C134 1.376(11) . ? C134 H134 0.950 . ? N15 C135 1.446(12) . ? N15 C136 1.469(12) . ? C135 H13B 0.980 . ? C135 H13C 0.980 . ? C135 H13D 0.980 . ? C136 H13E 0.980 . ? C136 H13F 0.980 . ? C136 H13G 0.980 . ? C137 C138 1.391(10) . ? C137 C142 1.386(10) . ? C138 H138 0.950 . ? C138 C139 1.366(10) . ? C139 H139 0.950 . ? C139 C140 1.346(10) . ? C140 C141 1.360(11) . ? C140 N16 1.446(10) . ? C141 H141 0.950 . ? C141 C142 1.397(10) . ? C142 H142 0.950 . ? N16 C143 1.450(11) . ? N16 C144 1.455(11) . ? C143 H14B 0.980 . ? C143 H14C 0.980 . ? C143 H14D 0.980 . ? C144 H14E 0.980 . ? C144 H14F 0.980 . ? C144 H14G 0.980 . ? S1 O1 1.402(8) . ? S1 O2 1.429(8) . ? S1 O3 1.436(7) . ? S1 C145 1.774(12) . ? O3 Ag2 2.670(8) 2_665 ? C145 F1 1.292(10) . ? C145 F2 1.294(11) . ? C145 F3 1.304(11) . ? S2 O4 1.413(10) . ? S2 O4 1.412(10) 3_565 ? S2 O4 1.413(10) 2_665 ? S2 C146 1.84(2) . ? C146 F4 1.274(10) . ? C146 F4 1.274(10) 2_665 ? C146 F4 1.274(10) 3_565 ? S3 O5 1.360(9) . ? S3 O6 1.443(9) . ? S3 O7 1.408(9) . ? S3 C147 1.834(14) . ? O7 Ag4 2.652(11) 3_675 ? C147 F5 1.344(11) . ? C147 F6 1.337(11) . ? C147 F7 1.319(12) . ? S4 O8 1.411(8) . ? S4 O8 1.411(8) 3_675 ? S4 O8 1.411(8) 2_765 ? S4 C148 1.847(18) . ? C148 F8 1.330(9) . ? C148 F8 1.330(9) 2_765 ? C148 F8 1.330(9) 3_675 ? 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 P1 Ag1 P2 145.77(11) . 2_665 ? P1 Ag1 O1 96.9(2) . . ? P1 Ag1 O4 105.1(4) . . ? P2 Ag1 O1 102.8(2) 2_665 . ? P2 Ag1 O4 87.2(5) 2_665 . ? O1 Ag1 O4 123.2(3) . . ? P3 Ag2 P4 147.14(10) . . ? P3 Ag2 O2 89.3(2) . . ? P3 Ag2 O3 106.69(19) . 3_565 ? P4 Ag2 O2 108.1(2) . . ? P4 Ag2 O3 83.69(19) . 3_565 ? O2 Ag2 O3 129.9(2) . 3_565 ? Ag1 P1 C1 123.8(4) . . ? Ag1 P1 C9 105.3(9) . . ? Ag1 P1 X9 114.9(10) . . ? Ag1 P1 C17 108.5(4) . . ? C1 P1 C9 108.9(8) . . ? C1 P1 X9 92.4(11) . . ? C1 P1 C17 107.5(5) . . ? C9 P1 X9 16.7(13) . . ? C9 P1 C17 100.2(10) . . ? X9 P1 C17 108.2(10) . . ? Ag1 P2 C2 119.4(3) 3_565 . ? Ag1 P2 C25 108.5(6) 3_565 . ? Ag1 P2 C33 112.0(4) 3_565 . ? C2 P2 C25 102.9(8) . . ? C2 P2 C33 108.0(5) . . ? C25 P2 C33 104.8(6) . . ? Ag2 P3 C3 120.1(3) . . ? Ag2 P3 C41 115.0(4) . . ? Ag2 P3 C49 108.1(4) . . ? C3 P3 C41 104.9(6) . . ? C3 P3 C49 100.9(5) . . ? C41 P3 C49 106.1(5) . . ? Ag2 P4 C6 122.0(3) . . ? Ag2 P4 C57 108.3(3) . . ? Ag2 P4 C65 110.0(4) . . ? C6 P4 C57 99.3(4) . . ? C6 P4 C65 109.9(4) . . ? C57 P4 C65 105.6(4) . . ? P1 C1 H1A 107.8 . . ? P1 C1 H1B 107.8 . . ? P1 C1 C4 118.1(8) . . ? H1A C1 H1B 107.1 . . ? H1A C1 C4 107.8 . . ? H1B C1 C4 107.8 . . ? P2 C2 H2A 107.3 . . ? P2 C2 H2B 107.3 . . ? P2 C2 C4 120.0(8) . . ? H2A C2 H2B 106.9 . . ? H2A C2 C4 107.3 . . ? H2B C2 C4 107.3 . . ? P3 C3 H3A 106.1 . . ? P3 C3 H3B 106.1 . . ? P3 C3 C4 124.9(7) . . ? H3A C3 H3B 106.3 . . ? H3A C3 C4 106.1 . . ? H3B C3 C4 106.1 . . ? C1 C4 C2 110.1(9) . . ? C1 C4 C3 105.9(8) . . ? C1 C4 C5 109.7(8) . . ? C2 C4 C3 110.8(9) . . ? C2 C4 C5 111.9(8) . . ? C3 C4 C5 108.4(9) . . ? C4 C5 H5A 109.5 . . ? C4 C5 H5B 109.5 . . ? C4 C5 H5C 109.5 . . ? H5A C5 H5B 109.5 . . ? H5A C5 H5C 109.5 . . ? H5B C5 H5C 109.5 . . ? P4 C6 H6A 107.1 . . ? P4 C6 H6B 107.1 . . ? P4 C6 C7 121.0(7) . . ? H6A C6 H6B 106.8 . . ? H6A C6 C7 107.1 . . ? H6B C6 C7 107.1 . . ? C6 C7 C6 105.9(8) . 2_665 ? C6 C7 C6 105.9(8) . 3_565 ? C6 C7 C6 105.9(8) 2_665 3_565 ? C6 C7 C8 112.8(7) . . ? C6 C7 C8 112.8(7) 2_665 . ? C6 C7 C8 112.8(7) 3_565 . ? C7 C8 H8A 109.5 . . ? C7 C8 H8B 109.5 . . ? C7 C8 H8C 109.5 . . ? H8A C8 H8B 109.5 . . ? H8A C8 H8C 109.5 . . ? H8B C8 H8C 109.5 . . ? P1 C9 C10 121.1(14) . . ? P1 C9 C14 124.2(13) . . ? C10 C9 C14 114.5(13) . . ? C9 C10 H10 118.2 . . ? C9 C10 C11 123.7(14) . . ? H10 C10 C11 118.2 . . ? C10 C11 H11 119.4 . . ? C10 C11 C12 121.2(14) . . ? H11 C11 C12 119.4 . . ? C11 C12 C13 116.4(13) . . ? C11 C12 N1 121.4(13) . . ? C13 C12 N1 122.0(14) . . ? C12 C13 H13 118.8 . . ? C12 C13 C14 122.4(14) . . ? H13 C13 C14 118.8 . . ? C9 C14 C13 121.5(14) . . ? C9 C14 H14 119.2 . . ? C13 C14 H14 119.2 . . ? C12 N1 C15 121.6(15) . . ? C12 N1 C16 121.0(15) . . ? C15 N1 C16 117.3(16) . . ? N1 C15 H15A 109.5 . . ? N1 C15 H15B 109.5 . . ? N1 C15 H15C 109.5 . . ? H15A C15 H15B 109.5 . . ? H15A C15 H15C 109.5 . . ? H15B C15 H15C 109.5 . . ? N1 C16 H16A 109.5 . . ? N1 C16 H16B 109.5 . . ? N1 C16 H16C 109.5 . . ? H16A C16 H16B 109.5 . . ? H16A C16 H16C 109.5 . . ? H16B C16 H16C 109.5 . . ? P1 X9 X10 129.5(19) . . ? P1 X9 X14 115.0(19) . . ? X10 X9 X14 114.5(16) . . ? X9 X10 H10A 118.9 . . ? X9 X10 X11 122.3(17) . . ? H10A X10 X11 118.9 . . ? X10 X11 H11A 119.1 . . ? X10 X11 X12 121.8(17) . . ? H11A X11 X12 119.1 . . ? X11 X12 X13 117.3(15) . . ? X11 X12 N1X 120.3(16) . . ? X13 X12 N1X 122.4(16) . . ? X12 X13 H13A 119.7 . . ? X12 X13 X14 120.7(17) . . ? H13A X13 X14 119.7 . . ? X9 X14 X13 123.4(17) . . ? X9 X14 H14A 118.3 . . ? X13 X14 H14A 118.3 . . ? X12 N1X X15 121.5(17) . . ? X12 N1X X16 122.5(17) . . ? X15 N1X X16 115.9(18) . . ? N1X X15 H15D 109.5 . . ? N1X X15 H15E 109.5 . . ? N1X X15 H15F 109.5 . . ? H15D X15 H15E 109.5 . . ? H15D X15 H15F 109.5 . . ? H15E X15 H15F 109.5 . . ? N1X X16 H16D 109.5 . . ? N1X X16 H16E 109.5 . . ? N1X X16 H16F 109.5 . . ? H16D X16 H16E 109.5 . . ? H16D X16 H16F 109.5 . . ? H16E X16 H16F 109.5 . . ? P1 C17 C18 118.4(8) . . ? P1 C17 C22 121.9(9) . . ? C18 C17 C22 119.6(10) . . ? C17 C18 H18 119.4 . . ? C17 C18 C19 121.2(10) . . ? H18 C18 C19 119.4 . . ? C18 C19 H19 121.4 . . ? C18 C19 C20 117.2(10) . . ? H19 C19 C20 121.4 . . ? C19 C20 C21 122.8(10) . . ? C19 C20 N2 119.2(10) . . ? C21 C20 N2 117.8(10) . . ? C20 C21 H21 120.6 . . ? C20 C21 C22 118.9(10) . . ? H21 C21 C22 120.6 . . ? C17 C22 C21 120.3(10) . . ? C17 C22 H22 119.9 . . ? C21 C22 H22 119.9 . . ? C20 N2 C23 118.4(11) . . ? C20 N2 C24 121.7(11) . . ? C23 N2 C24 119.1(11) . . ? N2 C23 H23A 109.5 . . ? N2 C23 H23B 109.5 . . ? N2 C23 H23C 109.5 . . ? H23A C23 H23B 109.5 . . ? H23A C23 H23C 109.5 . . ? H23B C23 H23C 109.5 . . ? N2 C24 H24A 109.5 . . ? N2 C24 H24B 109.5 . . ? N2 C24 H24C 109.5 . . ? H24A C24 H24B 109.5 . . ? H24A C24 H24C 109.5 . . ? H24B C24 H24C 109.5 . . ? P2 C25 C26 125.8(12) . . ? P2 C25 C30 117.1(13) . . ? C26 C25 C30 116.5(14) . . ? C25 C26 H26 118.7 . . ? C25 C26 C27 122.5(15) . . ? H26 C26 C27 118.7 . . ? C26 C27 H27 120.8 . . ? C26 C27 C28 118.4(14) . . ? H27 C27 C28 120.8 . . ? C27 C28 C29 121.8(13) . . ? C27 C28 N3 118.6(14) . . ? C29 C28 N3 119.6(14) . . ? C28 C29 H29 121.4 . . ? C28 C29 C30 117.2(15) . . ? H29 C29 C30 121.4 . . ? C25 C30 C29 122.3(15) . . ? C25 C30 H30 118.9 . . ? C29 C30 H30 118.9 . . ? C28 N3 C31 118.2(16) . . ? C28 N3 C32 120.2(14) . . ? C31 N3 C32 121.3(16) . . ? N3 C31 H31A 109.5 . . ? N3 C31 H31B 109.5 . . ? N3 C31 H31C 109.5 . . ? H31A C31 H31B 109.5 . . ? H31A C31 H31C 109.5 . . ? H31B C31 H31C 109.5 . . ? N3 C32 H32A 109.5 . . ? N3 C32 H32B 109.5 . . ? N3 C32 H32C 109.5 . . ? H32A C32 H32B 109.5 . . ? H32A C32 H32C 109.5 . . ? H32B C32 H32C 109.5 . . ? P2 C33 C34 118.8(8) . . ? P2 C33 C38 124.7(10) . . ? C34 C33 C38 116.4(10) . . ? C33 C34 H34 117.6 . . ? C33 C34 C35 124.8(11) . . ? H34 C34 C35 117.6 . . ? C34 C35 H35 121.5 . . ? C34 C35 C36 116.9(11) . . ? H35 C35 C36 121.5 . . ? C35 C36 C37 120.2(11) . . ? C35 C36 N4 119.6(11) . . ? C37 C36 N4 120.0(11) . . ? C36 C37 H37 119.6 . . ? C36 C37 C38 120.7(11) . . ? H37 C37 C38 119.6 . . ? C33 C38 C37 120.1(11) . . ? C33 C38 H38 120.0 . . ? C37 C38 H38 120.0 . . ? C36 N4 C39 115.9(13) . . ? C36 N4 C40 119.0(13) . . ? C39 N4 C40 119.8(16) . . ? N4 C39 H39A 109.5 . . ? N4 C39 H39B 109.5 . . ? N4 C39 H39C 109.5 . . ? H39A C39 H39B 109.5 . . ? H39A C39 H39C 109.5 . . ? H39B C39 H39C 109.5 . . ? N4 C40 H40A 109.5 . . ? N4 C40 H40B 109.5 . . ? N4 C40 H40C 109.5 . . ? H40A C40 H40B 109.5 . . ? H40A C40 H40C 109.5 . . ? H40B C40 H40C 109.5 . . ? P3 C41 C42 123.0(8) . . ? P3 C41 C46 119.9(8) . . ? C42 C41 C46 116.9(10) . . ? C41 C42 H42 118.0 . . ? C41 C42 C43 124.1(11) . . ? H42 C42 C43 118.0 . . ? C42 C43 H43 121.5 . . ? C42 C43 C44 117.1(11) . . ? H43 C43 C44 121.5 . . ? C43 C44 C45 122.3(10) . . ? C43 C44 N5 119.4(11) . . ? C45 C44 N5 118.3(10) . . ? C44 C45 H45 120.8 . . ? C44 C45 C46 118.4(10) . . ? H45 C45 C46 120.8 . . ? C41 C46 C45 121.1(10) . . ? C41 C46 H46 119.4 . . ? C45 C46 H46 119.4 . . ? C44 N5 C47 120.7(12) . . ? C44 N5 C48 117.8(12) . . ? C47 N5 C48 121.6(13) . . ? N5 C47 H47A 109.5 . . ? N5 C47 H47B 109.5 . . ? N5 C47 H47C 109.5 . . ? H47A C47 H47B 109.5 . . ? H47A C47 H47C 109.5 . . ? H47B C47 H47C 109.5 . . ? N5 C48 H48A 109.5 . . ? N5 C48 H48B 109.5 . . ? N5 C48 H48C 109.5 . . ? H48A C48 H48B 109.5 . . ? H48A C48 H48C 109.5 . . ? H48B C48 H48C 109.5 . . ? P3 C49 C50 115.8(8) . . ? P3 C49 C54 126.1(10) . . ? C50 C49 C54 117.6(11) . . ? C49 C50 H50 118.9 . . ? C49 C50 C51 122.1(11) . . ? H50 C50 C51 118.9 . . ? C50 C51 H51 119.6 . . ? C50 C51 C52 120.7(12) . . ? H51 C51 C52 119.6 . . ? C51 C52 C53 117.4(11) . . ? C51 C52 N6 121.1(12) . . ? C53 C52 N6 120.7(12) . . ? C52 C53 H53 119.1 . . ? C52 C53 C54 121.9(12) . . ? H53 C53 C54 119.1 . . ? C49 C54 C53 119.9(12) . . ? C49 C54 H54 120.1 . . ? C53 C54 H54 120.1 . . ? C52 N6 C55 122.2(13) . . ? C52 N6 C56 119.7(13) . . ? C55 N6 C56 116.8(13) . . ? N6 C55 H55A 109.5 . . ? N6 C55 H55B 109.5 . . ? N6 C55 H55C 109.5 . . ? H55A C55 H55B 109.5 . . ? H55A C55 H55C 109.5 . . ? H55B C55 H55C 109.5 . . ? N6 C56 H56A 109.5 . . ? N6 C56 H56B 109.5 . . ? N6 C56 H56C 109.5 . . ? H56A C56 H56B 109.5 . . ? H56A C56 H56C 109.5 . . ? H56B C56 H56C 109.5 . . ? P4 C57 C58 118.8(6) . . ? P4 C57 C62 122.2(7) . . ? C58 C57 C62 118.9(9) . . ? C57 C58 H58 120.0 . . ? C57 C58 C59 119.9(9) . . ? H58 C58 C59 120.0 . . ? C58 C59 H59 119.5 . . ? C58 C59 C60 121.0(9) . . ? H59 C59 C60 119.5 . . ? C59 C60 C61 118.4(9) . . ? C59 C60 N7 123.0(9) . . ? C61 C60 N7 116.9(9) . . ? C60 C61 H61 119.7 . . ? C60 C61 C62 120.6(10) . . ? H61 C61 C62 119.7 . . ? C57 C62 C61 120.7(9) . . ? C57 C62 H62 119.6 . . ? C61 C62 H62 119.6 . . ? C60 N7 C63 119.8(10) . . ? C60 N7 C64 123.6(10) . . ? C63 N7 C64 116.5(10) . . ? N7 C63 H63A 109.5 . . ? N7 C63 H63B 109.5 . . ? N7 C63 H63C 109.5 . . ? H63A C63 H63B 109.5 . . ? H63A C63 H63C 109.5 . . ? H63B C63 H63C 109.5 . . ? N7 C64 H64A 109.5 . . ? N7 C64 H64B 109.5 . . ? N7 C64 H64C 109.5 . . ? H64A C64 H64B 109.5 . . ? H64A C64 H64C 109.5 . . ? H64B C64 H64C 109.5 . . ? P4 C65 C66 115.1(8) . . ? P4 C65 C70 125.2(8) . . ? C66 C65 C70 119.8(10) . . ? C65 C66 H66 118.4 . . ? C65 C66 C67 123.1(11) . . ? H66 C66 C67 118.4 . . ? C66 C67 H67 121.9 . . ? C66 C67 C68 116.2(11) . . ? H67 C67 C68 121.9 . . ? C67 C68 C69 124.7(10) . . ? C67 C68 N8 115.0(10) . . ? C69 C68 N8 120.0(10) . . ? C68 C69 H69 121.0 . . ? C68 C69 C70 118.1(10) . . ? H69 C69 C70 121.0 . . ? C65 C70 C69 117.9(10) . . ? C65 C70 H70 121.1 . . ? C69 C70 H70 121.1 . . ? C68 N8 C71 120.3(11) . . ? C68 N8 C72 114.4(11) . . ? C71 N8 C72 125.1(13) . . ? N8 C71 H71A 109.5 . . ? N8 C71 H71B 109.5 . . ? N8 C71 H71C 109.5 . . ? H71A C71 H71B 109.5 . . ? H71A C71 H71C 109.5 . . ? H71B C71 H71C 109.5 . . ? N8 C72 H72A 109.5 . . ? N8 C72 H72B 109.5 . . ? N8 C72 H72C 109.5 . . ? H72A C72 H72B 109.5 . . ? H72A C72 H72C 109.5 . . ? H72B C72 H72C 109.5 . . ? P5 Ag3 P6 146.31(12) . 3_675 ? P5 Ag3 O5 92.1(3) . . ? P5 Ag3 O8 106.1(2) . . ? P6 Ag3 O5 93.4(3) 3_675 . ? P6 Ag3 O8 96.4(2) 3_675 . ? O5 Ag3 O8 128.1(3) . . ? P7 Ag4 P8 148.32(10) . . ? P7 Ag4 O6 97.5(4) . . ? P7 Ag4 O7 95.8(3) . 2_765 ? P8 Ag4 O6 98.4(4) . . ? P8 Ag4 O7 98.7(4) . 2_765 ? O6 Ag4 O7 121.9(4) . 2_765 ? Ag3 P5 C73 120.5(4) . . ? Ag3 P5 C81 104.6(4) . . ? Ag3 P5 C89 110.5(4) . . ? C73 P5 C81 104.4(6) . . ? C73 P5 C89 109.8(5) . . ? C81 P5 C89 105.7(5) . . ? Ag3 P6 C74 120.3(4) 2_765 . ? Ag3 P6 C97 112.7(5) 2_765 . ? Ag3 P6 C105 106.0(6) 2_765 . ? Ag3 P6 X105 127.2(13) 2_765 . ? C74 P6 C97 108.1(6) . . ? C74 P6 C105 102.4(7) . . ? C74 P6 X105 99.5(13) . . ? C97 P6 C105 105.8(8) . . ? C97 P6 X105 82.1(14) . . ? C105 P6 X105 26.4(12) . . ? Ag4 P7 C75 121.2(4) . . ? Ag4 P7 C113 108.6(3) . . ? Ag4 P7 C121 110.9(3) . . ? C75 P7 C113 102.2(5) . . ? C75 P7 C121 107.3(5) . . ? C113 P7 C121 105.3(5) . . ? Ag4 P8 C78 121.5(3) . . ? Ag4 P8 C129 111.8(3) . . ? Ag4 P8 C137 109.4(3) . . ? C78 P8 C129 106.4(4) . . ? C78 P8 C137 100.0(4) . . ? C129 P8 C137 106.3(4) . . ? P5 C73 H73A 106.6 . . ? P5 C73 H73B 106.6 . . ? P5 C73 C76 123.1(7) . . ? H73A C73 H73B 106.5 . . ? H73A C73 C76 106.6 . . ? H73B C73 C76 106.6 . . ? P6 C74 H74A 107.5 . . ? P6 C74 H74B 107.5 . . ? P6 C74 C76 119.2(8) . . ? H74A C74 H74B 107.0 . . ? H74A C74 C76 107.5 . . ? H74B C74 C76 107.5 . . ? P7 C75 H75A 107.2 . . ? P7 C75 H75B 107.2 . . ? P7 C75 C76 120.5(8) . . ? H75A C75 H75B 106.8 . . ? H75A C75 C76 107.2 . . ? H75B C75 C76 107.2 . . ? C73 C76 C74 110.8(9) . . ? C73 C76 C75 108.1(9) . . ? C73 C76 C77 111.7(9) . . ? C74 C76 C75 108.8(9) . . ? C74 C76 C77 109.5(9) . . ? C75 C76 C77 107.9(9) . . ? C76 C77 H77A 109.5 . . ? C76 C77 H77B 109.5 . . ? C76 C77 H77C 109.5 . . ? H77A C77 H77B 109.5 . . ? H77A C77 H77C 109.5 . . ? H77B C77 H77C 109.5 . . ? P8 C78 H78A 107.2 . . ? P8 C78 H78B 107.2 . . ? P8 C78 C79 120.6(6) . . ? H78A C78 H78B 106.8 . . ? H78A C78 C79 107.2 . . ? H78B C78 C79 107.2 . . ? C78 C79 C78 107.0(6) 3_675 2_765 ? C78 C79 C78 107.0(6) . 3_675 ? C78 C79 C78 107.0(6) . 2_765 ? C78 C79 C80 111.8(6) . . ? C78 C79 C80 111.8(6) 3_675 . ? C78 C79 C80 111.8(6) 2_765 . ? C79 C80 H80A 109.5 . . ? C79 C80 H80B 109.5 . . ? C79 C80 H80C 109.5 . . ? H80A C80 H80B 109.5 . . ? H80A C80 H80C 109.5 . . ? H80B C80 H80C 109.5 . . ? P5 C81 C82 119.6(9) . . ? P5 C81 C86 122.2(9) . . ? C82 C81 C86 118.1(11) . . ? C81 C82 H82 119.0 . . ? C81 C82 C83 122.0(12) . . ? H82 C82 C83 119.0 . . ? C82 C83 H83 120.8 . . ? C82 C83 C84 118.4(12) . . ? H83 C83 C84 120.8 . . ? C83 C84 C85 120.5(11) . . ? C83 C84 N9 119.1(12) . . ? C85 C84 N9 119.9(12) . . ? C84 C85 H85 120.2 . . ? C84 C85 C86 119.7(12) . . ? H85 C85 C86 120.2 . . ? C81 C86 C85 120.6(12) . . ? C81 C86 H86 119.7 . . ? C85 C86 H86 119.7 . . ? C84 N9 C87 118.5(13) . . ? C84 N9 C88 118.7(12) . . ? C87 N9 C88 122.4(13) . . ? N9 C87 H87A 109.5 . . ? N9 C87 H87B 109.5 . . ? N9 C87 H87C 109.5 . . ? H87A C87 H87B 109.5 . . ? H87A C87 H87C 109.5 . . ? H87B C87 H87C 109.5 . . ? N9 C88 H88A 109.5 . . ? N9 C88 H88B 109.5 . . ? N9 C88 H88C 109.5 . . ? H88A C88 H88B 109.5 . . ? H88A C88 H88C 109.5 . . ? H88B C88 H88C 109.5 . . ? P5 C89 C90 121.5(8) . . ? P5 C89 C94 118.0(8) . . ? C90 C89 C94 120.5(10) . . ? C89 C90 H90 119.8 . . ? C89 C90 C91 120.4(11) . . ? H90 C90 C91 119.8 . . ? C90 C91 H91 120.5 . . ? C90 C91 C92 119.0(11) . . ? H91 C91 C92 120.5 . . ? C91 C92 C93 120.6(11) . . ? C91 C92 N10 119.5(11) . . ? C93 C92 N10 119.8(11) . . ? C92 C93 H93 119.7 . . ? C92 C93 C94 120.5(11) . . ? H93 C93 C94 119.7 . . ? C89 C94 C93 118.9(11) . . ? C89 C94 H94 120.6 . . ? C93 C94 H94 120.6 . . ? C92 N10 C95 118.8(13) . . ? C92 N10 C96 119.7(11) . . ? C95 N10 C96 121.4(13) . . ? N10 C95 H95A 109.5 . . ? N10 C95 H95B 109.5 . . ? N10 C95 H95C 109.5 . . ? H95A C95 H95B 109.5 . . ? H95A C95 H95C 109.5 . . ? H95B C95 H95C 109.5 . . ? N10 C96 H96A 109.5 . . ? N10 C96 H96B 109.5 . . ? N10 C96 H96C 109.5 . . ? H96A C96 H96B 109.5 . . ? H96A C96 H96C 109.5 . . ? H96B C96 H96C 109.5 . . ? P6 C97 C98 125.0(11) . . ? P6 C97 C102 119.7(9) . . ? C98 C97 C102 115.2(12) . . ? C97 C98 H98 119.7 . . ? C97 C98 C99 120.7(13) . . ? H98 C98 C99 119.7 . . ? C98 C99 H99 118.7 . . ? C98 C99 C100 122.6(14) . . ? H99 C99 C100 118.7 . . ? C99 C100 C101 119.2(13) . . ? C99 C100 N11 121.4(14) . . ? C101 C100 N11 118.3(13) . . ? C100 C101 H101 121.8 . . ? C100 C101 C102 116.3(13) . . ? H101 C101 C102 121.8 . . ? C97 C102 C101 125.4(13) . . ? C97 C102 H102 117.3 . . ? C101 C102 H102 117.3 . . ? C100 N11 C103 118.1(14) . . ? C100 N11 C104 119.7(14) . . ? C103 N11 C104 122.0(14) . . ? N11 C103 H10B 109.5 . . ? N11 C103 H10C 109.5 . . ? N11 C103 H10D 109.5 . . ? H10B C103 H10C 109.5 . . ? H10B C103 H10D 109.5 . . ? H10C C103 H10D 109.5 . . ? N11 C104 H10E 109.5 . . ? N11 C104 H10F 109.5 . . ? N11 C104 H10G 109.5 . . ? H10E C104 H10F 109.5 . . ? H10E C104 H10G 109.5 . . ? H10F C104 H10G 109.5 . . ? P6 C105 C106 122.4(12) . . ? P6 C105 C110 126.0(12) . . ? C106 C105 C110 111.0(13) . . ? C105 C106 H106 117.7 . . ? C105 C106 C107 124.5(15) . . ? H106 C106 C107 117.7 . . ? C106 C107 H107 118.4 . . ? C106 C107 C108 123.2(15) . . ? H107 C107 C108 118.4 . . ? C107 C108 C109 113.6(14) . . ? C107 C108 N12 121.1(15) . . ? C109 C108 N12 122.7(15) . . ? C108 C109 H109 119.3 . . ? C108 C109 C110 121.3(15) . . ? H109 C109 C110 119.3 . . ? C105 C110 C109 124.9(15) . . ? C105 C110 H110 117.5 . . ? C109 C110 H110 117.5 . . ? C108 N12 C111 120.1(15) . . ? C108 N12 C112 118.7(15) . . ? C111 N12 C112 120.6(17) . . ? N12 C111 H11B 109.5 . . ? N12 C111 H11C 109.5 . . ? N12 C111 H11D 109.5 . . ? H11B C111 H11C 109.5 . . ? H11B C111 H11D 109.5 . . ? H11C C111 H11D 109.5 . . ? N12 C112 H11E 109.5 . . ? N12 C112 H11F 109.5 . . ? N12 C112 H11G 109.5 . . ? H11E C112 H11F 109.5 . . ? H11E C112 H11G 109.5 . . ? H11F C112 H11G 109.5 . . ? P6 X105 X106 119(2) . . ? P6 X105 X110 116(2) . . ? X106 X105 X110 117.1(16) . . ? X105 X106 H10H 120.2 . . ? X105 X106 X107 119.5(17) . . ? H10H X106 X107 120.2 . . ? X106 X107 H10I 118.5 . . ? X106 X107 X108 123.1(17) . . ? H10I X107 X108 118.5 . . ? X107 X108 X109 115.8(16) . . ? X107 X108 N12X 120.3(17) . . ? X109 X108 N12X 117.9(18) . . ? X108 X109 H10J 120.5 . . ? X108 X109 X110 119.0(17) . . ? H10J X109 X110 120.5 . . ? X105 X110 X109 122.4(17) . . ? X105 X110 H11H 118.8 . . ? X109 X110 H11H 118.8 . . ? X108 N12X X111 119.0(17) . . ? X108 N12X X112 118.1(18) . . ? X111 N12X X112 120.1(19) . . ? N12X X111 H11I 109.5 . . ? N12X X111 H11J 109.4 . . ? N12X X111 H11K 109.5 . . ? H11I X111 H11J 109.5 . . ? H11I X111 H11K 109.5 . . ? H11J X111 H11K 109.5 . . ? N12X X112 H11L 109.5 . . ? N12X X112 H11M 109.5 . . ? N12X X112 H11N 109.5 . . ? H11L X112 H11M 109.5 . . ? H11L X112 H11N 109.5 . . ? H11M X112 H11N 109.5 . . ? P7 C113 C114 118.0(7) . . ? P7 C113 C118 123.8(8) . . ? C114 C113 C118 118.3(10) . . ? C113 C114 H114 119.7 . . ? C113 C114 C115 120.5(10) . . ? H114 C114 C115 119.7 . . ? C114 C115 H115 119.5 . . ? C114 C115 C116 120.9(10) . . ? H115 C115 C116 119.5 . . ? C115 C116 C117 117.3(9) . . ? C115 C116 N13 119.1(9) . . ? C117 C116 N13 123.6(10) . . ? C116 C117 H117 119.0 . . ? C116 C117 C118 122.1(11) . . ? H117 C117 C118 119.0 . . ? C113 C118 C117 120.5(11) . . ? C113 C118 H118 119.8 . . ? C117 C118 H118 119.8 . . ? C116 N13 C119 119.9(10) . . ? C116 N13 C120 117.7(11) . . ? C119 N13 C120 121.8(12) . . ? N13 C119 H11O 109.5 . . ? N13 C119 H11P 109.5 . . ? N13 C119 H11Q 109.5 . . ? H11O C119 H11P 109.5 . . ? H11O C119 H11Q 109.5 . . ? H11P C119 H11Q 109.5 . . ? N13 C120 H12A 109.5 . . ? N13 C120 H12B 109.5 . . ? N13 C120 H12C 109.5 . . ? H12A C120 H12B 109.5 . . ? H12A C120 H12C 109.5 . . ? H12B C120 H12C 109.5 . . ? P7 C121 C122 120.5(7) . . ? P7 C121 C126 122.0(7) . . ? C122 C121 C126 117.4(9) . . ? C121 C122 H122 117.9 . . ? C121 C122 C123 124.1(10) . . ? H122 C122 C123 117.9 . . ? C122 C123 H123 121.4 . . ? C122 C123 C124 117.2(10) . . ? H123 C123 C124 121.4 . . ? C123 C124 C125 122.2(10) . . ? C123 C124 N14 118.6(10) . . ? C125 C124 N14 119.2(10) . . ? C124 C125 H125 120.3 . . ? C124 C125 C126 119.4(10) . . ? H125 C125 C126 120.3 . . ? C121 C126 C125 119.7(10) . . ? C121 C126 H126 120.1 . . ? C125 C126 H126 120.1 . . ? C124 N14 C127 118.2(10) . . ? C124 N14 C128 121.0(11) . . ? C127 N14 C128 120.8(11) . . ? N14 C127 H12D 109.5 . . ? N14 C127 H12E 109.5 . . ? N14 C127 H12F 109.5 . . ? H12D C127 H12E 109.5 . . ? H12D C127 H12F 109.5 . . ? H12E C127 H12F 109.5 . . ? N14 C128 H12G 109.5 . . ? N14 C128 H12H 109.5 . . ? N14 C128 H12I 109.5 . . ? H12G C128 H12H 109.5 . . ? H12G C128 H12I 109.5 . . ? H12H C128 H12I 109.5 . . ? P8 C129 C130 123.4(7) . . ? P8 C129 C134 119.4(7) . . ? C130 C129 C134 117.1(9) . . ? C129 C130 H130 120.9 . . ? C129 C130 C131 118.2(9) . . ? H130 C130 C131 120.9 . . ? C130 C131 H131 119.3 . . ? C130 C131 C132 121.5(10) . . ? H131 C131 C132 119.3 . . ? C131 C132 C133 120.5(9) . . ? C131 C132 N15 120.7(10) . . ? C133 C132 N15 117.8(9) . . ? C132 C133 H133 121.6 . . ? C132 C133 C134 116.8(10) . . ? H133 C133 C134 121.6 . . ? C129 C134 C133 125.7(10) . . ? C129 C134 H134 117.2 . . ? C133 C134 H134 117.2 . . ? C132 N15 C135 119.3(11) . . ? C132 N15 C136 118.3(10) . . ? C135 N15 C136 119.5(12) . . ? N15 C135 H13B 109.5 . . ? N15 C135 H13C 109.5 . . ? N15 C135 H13D 109.5 . . ? H13B C135 H13C 109.5 . . ? H13B C135 H13D 109.5 . . ? H13C C135 H13D 109.5 . . ? N15 C136 H13E 109.5 . . ? N15 C136 H13F 109.5 . . ? N15 C136 H13G 109.5 . . ? H13E C136 H13F 109.5 . . ? H13E C136 H13G 109.5 . . ? H13F C136 H13G 109.5 . . ? P8 C137 C138 119.7(7) . . ? P8 C137 C142 124.2(7) . . ? C138 C137 C142 115.9(8) . . ? C137 C138 H138 117.7 . . ? C137 C138 C139 124.6(9) . . ? H138 C138 C139 117.7 . . ? C138 C139 H139 121.2 . . ? C138 C139 C140 117.5(9) . . ? H139 C139 C140 121.2 . . ? C139 C140 C141 121.1(9) . . ? C139 C140 N16 121.3(9) . . ? C141 C140 N16 117.4(9) . . ? C140 C141 H141 119.5 . . ? C140 C141 C142 121.0(9) . . ? H141 C141 C142 119.5 . . ? C137 C142 C141 119.4(9) . . ? C137 C142 H142 120.3 . . ? C141 C142 H142 120.3 . . ? C140 N16 C143 116.7(9) . . ? C140 N16 C144 122.3(9) . . ? C143 N16 C144 120.8(10) . . ? N16 C143 H14B 109.5 . . ? N16 C143 H14C 109.5 . . ? N16 C143 H14D 109.5 . . ? H14B C143 H14C 109.5 . . ? H14B C143 H14D 109.5 . . ? H14C C143 H14D 109.5 . . ? N16 C144 H14E 109.5 . . ? N16 C144 H14F 109.5 . . ? N16 C144 H14G 109.5 . . ? H14E C144 H14F 109.5 . . ? H14E C144 H14G 109.5 . . ? H14F C144 H14G 109.5 . . ? O1 S1 O2 111.8(6) . . ? O1 S1 O3 115.8(6) . . ? O1 S1 C145 105.0(5) . . ? O2 S1 O3 116.2(6) . . ? O2 S1 C145 102.8(5) . . ? O3 S1 C145 103.1(4) . . ? Ag1 O1 S1 153.5(7) . . ? Ag2 O2 S1 138.2(6) . . ? Ag2 O3 S1 137.8(5) 2_665 . ? S1 C145 F1 114.2(8) . . ? S1 C145 F2 113.1(8) . . ? S1 C145 F3 113.8(8) . . ? F1 C145 F2 101.8(11) . . ? F1 C145 F3 107.2(12) . . ? F2 C145 F3 105.7(11) . . ? O4 S2 O4 117.5(3) . 3_565 ? O4 S2 O4 117.4(3) 3_565 2_665 ? O4 S2 O4 117.4(3) . 2_665 ? O4 S2 C146 99.3(6) . . ? O4 S2 C146 99.3(6) 3_565 . ? O4 S2 C146 99.3(6) 2_665 . ? Ag1 O4 S2 157.9(9) . . ? S2 C146 F4 111.2(11) . . ? S2 C146 F4 111.2(11) . 2_665 ? S2 C146 F4 111.2(11) . 3_565 ? F4 C146 F4 107.7(12) 2_665 3_565 ? F4 C146 F4 107.7(12) . 2_665 ? F4 C146 F4 107.7(12) . 3_565 ? O5 S3 O6 117.1(10) . . ? O5 S3 O7 117.2(11) . . ? O5 S3 C147 103.3(6) . . ? O6 S3 O7 114.6(10) . . ? O6 S3 C147 98.1(6) . . ? O7 S3 C147 102.2(6) . . ? Ag3 O5 S3 149.4(9) . . ? Ag4 O6 S3 154.4(10) . . ? Ag4 O7 S3 148.9(9) 3_675 . ? S3 C147 F5 106.6(9) . . ? S3 C147 F6 105.5(9) . . ? S3 C147 F7 108.8(10) . . ? F5 C147 F6 116.2(13) . . ? F5 C147 F7 106.6(13) . . ? F6 C147 F7 112.9(14) . . ? O8 S4 O8 115.7(4) . 3_675 ? O8 S4 O8 115.7(4) . 2_765 ? O8 S4 O8 115.7(4) 3_675 2_765 ? O8 S4 C148 102.1(5) . . ? O8 S4 C148 102.1(5) 3_675 . ? O8 S4 C148 102.1(5) 2_765 . ? Ag3 O8 S4 136.5(6) . . ? S4 C148 F8 106.6(9) . . ? S4 C148 F8 106.6(9) . 2_765 ? S4 C148 F8 106.6(9) . 3_675 ? F8 C148 F8 112.2(8) . 2_765 ? F8 C148 F8 112.2(8) . 3_675 ? F8 C148 F8 112.2(8) 2_765 3_675 ? _diffrn_measured_fraction_theta_max 0.982 _diffrn_reflns_theta_full 18.38 _diffrn_measured_fraction_theta_full 0.982 _refine_diff_density_max 0.362 _refine_diff_density_min -0.294 _refine_diff_density_rms 0.054 #===END