# Electronic Supplementary Material (ESI) for Chemical Communications # This journal is © The Royal Society of Chemistry 2012 ####################################################################### # # Cambridge Crystallographic Data Centre # CCDC # ####################################################################### # # This CIF contains data from an original supplementary publication # deposited with the CCDC, and may include chemical, crystal, # experimental, refinement, atomic coordinates, # anisotropic displacement parameters and molecular geometry data, # as required by the journal to which it was submitted. # # This CIF is provided on the understanding that it is used for bona # fide research purposes only. It may contain copyright material # of the CCDC or of third parties, and may not be copied or further # disseminated in any form, whether machine-readable or not, # except for the purpose of generating routine backup copies # on your local computer system. # # For further information on the CCDC, data deposition and # data retrieval see: # www.ccdc.cam.ac.uk # # Bona fide researchers may freely download Mercury and enCIFer # from this site to visualise CIF-encoded structures and # to carry out CIF format checking respectively. # ####################################################################### data_8 _database_code_depnum_ccdc_archive 'CCDC 871786' #TrackingRef 'compound.cif' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C134 H329 Ag34 F6 N O45 S26 W6' _chemical_formula_weight 8393.22 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source 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' 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' W W -0.8490 6.8722 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 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' _symmetry_cell_setting Tetragonal _symmetry_space_group_name_Hall 'P -4 2n' _symmetry_space_group_name_H-M 'P -4 21 c' _symmetry_Int_Tables_number 114 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, z' 'y, -x, -z' '-y, x, -z' '-x+1/2, y+1/2, -z+1/2' 'x+1/2, -y+1/2, -z+1/2' '-y+1/2, -x+1/2, z+1/2' 'y+1/2, x+1/2, z+1/2' _cell_length_a 37.905(3) _cell_length_b 37.905(3) _cell_length_c 35.309(3) _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 90.00 _cell_volume 50732(7) _cell_formula_units_Z 8 _cell_measurement_temperature 296(2) _cell_measurement_reflns_used 255563 _cell_measurement_theta_min 1.33 _cell_measurement_theta_max 25.00 _exptl_crystal_description block _exptl_crystal_colour colorless _exptl_crystal_size_max 0.26 _exptl_crystal_size_mid 0.25 _exptl_crystal_size_min 0.22 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 2.198 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 32096 _exptl_absorpt_coefficient_mu 5.532 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.8061 _exptl_absorpt_correction_T_max 0.8738 _exptl_absorpt_process_details 'ABSCOR (Higashi, T. 1995)' _exptl_special_details ; ? ; _diffrn_ambient_temperature 296(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'Rigaku RAXIS RAPID IP' _diffrn_measurement_method '\w scans' _diffrn_detector_area_resol_mean 0.01 _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 255563 _diffrn_reflns_av_R_equivalents 0.1894 _diffrn_reflns_av_sigmaI/netI 0.1601 _diffrn_reflns_limit_h_min -45 _diffrn_reflns_limit_h_max 44 _diffrn_reflns_limit_k_min -43 _diffrn_reflns_limit_k_max 45 _diffrn_reflns_limit_l_min -24 _diffrn_reflns_limit_l_max 41 _diffrn_reflns_theta_min 1.33 _diffrn_reflns_theta_max 25.00 _reflns_number_total 44663 _reflns_number_gt 19835 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'PROCESS-AUTO (Rigaku, 1998)' _computing_cell_refinement PROCESS-AUTO _computing_data_reduction PROCESS-AUTO _computing_structure_solution 'SHELXTL (Bruker 1998)' _computing_structure_refinement 'SHELXTL (Bruker 1998)' _computing_molecular_graphics 'SHELXTL (Bruker 1998)' _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^)+(0.0663P)^2^+523.9028P] 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_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881' _refine_ls_abs_structure_Flack -0.026(7) _refine_ls_number_reflns 44663 _refine_ls_number_parameters 990 _refine_ls_number_restraints 60 _refine_ls_R_factor_all 0.1954 _refine_ls_R_factor_gt 0.0649 _refine_ls_wR_factor_ref 0.1984 _refine_ls_wR_factor_gt 0.1394 _refine_ls_goodness_of_fit_ref 1.000 _refine_ls_restrained_S_all 1.000 _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 0.57107(8) 2.73857(9) -0.32866(9) 0.1212(10) Uani 1 1 d . . . Ag2 Ag 0.77773(7) 2.81748(7) -0.20448(9) 0.1060(9) Uani 1 1 d . . . Ag3 Ag 0.60681(7) 2.84289(7) -0.26473(9) 0.1113(9) Uani 1 1 d . . . Ag4 Ag 0.56466(6) 2.59793(6) -0.23155(7) 0.0827(7) Uani 1 1 d . . . Ag5 Ag 0.79940(6) 2.75981(6) -0.26875(7) 0.0813(7) Uani 1 1 d . . . Ag6 Ag 0.70552(7) 2.71354(7) -0.05692(7) 0.0928(8) Uani 1 1 d . . . Ag7 Ag 0.54580(6) 2.71157(7) -0.13694(7) 0.0896(8) Uani 1 1 d . . . Ag8 Ag 0.59508(7) 2.70322(7) -0.05961(7) 0.0992(8) Uani 1 1 d . . . Ag9 Ag 0.72348(8) 2.61969(7) -0.06027(7) 0.0957(8) Uani 1 1 d . . . Ag10 Ag 0.49568(6) 2.67894(7) -0.26323(7) 0.0890(7) Uani 1 1 d . . . Ag11 Ag 0.82441(7) 2.75479(7) -0.16696(7) 0.0942(8) Uani 1 1 d . . . Ag12 Ag 0.61986(7) 2.63155(7) -0.09943(9) 0.1087(9) Uani 1 1 d . . . Ag13 Ag 0.83530(7) 2.68722(7) -0.20568(8) 0.1048(9) Uani 1 1 d . . . Ag14 Ag 0.72330(7) 2.65406(7) -0.30418(7) 0.0937(8) Uani 1 1 d . . . Ag15 Ag 0.88497(6) 2.78456(7) -0.24775(7) 0.0941(8) Uani 1 1 d . . . Ag16 Ag 0.47981(7) 2.72974(7) -0.19559(8) 0.0960(8) Uani 1 1 d . . . Ag17 Ag 0.72704(7) 2.75266(7) -0.31459(7) 0.0881(7) Uani 1 1 d . . . Ag18 Ag 0.57882(8) 2.63657(8) -0.31514(8) 0.1080(9) Uani 1 1 d . . . Ag19 Ag 0.70186(7) 2.83650(8) -0.26213(8) 0.1149(9) Uani 1 1 d . . . Ag20 Ag 0.54078(8) 2.78041(8) -0.25676(9) 0.1210(10) Uani 1 1 d . . . Ag21 Ag 0.63084(8) 2.54638(7) -0.24300(9) 0.1154(10) Uani 1 1 d . . . Ag22 Ag 0.64772(9) 2.57209(10) -0.15372(8) 0.1399(13) Uani 1 1 d . . . Ag23 Ag 0.64557(9) 2.58465(9) -0.32410(9) 0.1362(12) Uani 1 1 d . . . Ag24 Ag 0.77463(8) 2.61528(7) -0.23587(8) 0.1154(10) Uani 1 1 d . . . Ag25 Ag 0.67427(9) 2.81603(8) -0.16030(10) 0.1438(14) Uani 1 1 d . . . Ag26 Ag 0.57170(8) 2.79629(9) -0.16238(10) 0.1272(11) Uani 1 1 d . . . Ag27 Ag 0.64141(8) 2.67671(10) 0.00260(8) 0.1267(11) Uani 1 1 d . . . Ag28 Ag 0.63474(10) 2.77462(8) -0.07426(8) 0.1269(12) Uani 1 1 d . . . Ag29 Ag 0.73748(10) 2.55778(7) -0.13050(8) 0.1288(12) Uani 1 1 d . . . Ag30 Ag 0.64114(8) 2.69415(10) -0.35463(10) 0.1369(12) Uani 1 1 d . . . Ag31 Ag 0.79876(8) 2.61601(11) -0.13665(10) 0.1561(15) Uani 1 1 d . . . Ag32 Ag 0.63651(8) 2.80129(10) -0.33793(9) 0.1340(12) Uani 1 1 d . . . Ag33 Ag 0.76189(7) 2.73232(7) -0.11465(7) 0.0924(8) Uani 1 1 d . . . Ag34 Ag 0.71473(7) 2.56154(6) -0.23003(8) 0.0929(8) Uani 1 1 d . . . W1 W 0.64964(3) 2.71104(3) -0.15895(3) 0.0469(2) Uani 1 1 d . . . W2 W 0.71541(3) 2.65694(3) -0.16235(3) 0.0494(3) Uani 1 1 d . . . W3 W 0.65631(3) 2.64688(3) -0.23190(3) 0.0493(3) Uani 1 1 d . . . W4 W 0.73495(3) 2.71527(3) -0.21768(3) 0.0504(3) Uani 1 1 d . . . W5 W 0.64836(3) 2.75349(3) -0.24118(3) 0.0588(3) Uani 1 1 d . . . W6 W 0.58760(3) 2.69629(3) -0.22694(3) 0.0568(3) Uani 1 1 d . . . C1 C 0.4914(6) 2.7768(6) -0.1149(6) 0.101(11) Uiso 1 1 d D . . C2 C 0.4586(7) 2.7533(7) -0.1078(10) 0.145(15) Uiso 1 1 d D . . H2A H 0.4467 2.7611 -0.0853 0.217 Uiso 1 1 calc R . . H2B H 0.4659 2.7293 -0.1047 0.217 Uiso 1 1 calc R . . H2C H 0.4429 2.7551 -0.1290 0.217 Uiso 1 1 calc R . . C3 C 0.5281(9) 2.6391(9) -0.0712(10) 0.106(11) Uiso 1 1 d . . . C4 C 0.4958(11) 2.6611(11) -0.0704(12) 0.156(17) Uiso 1 1 d . . . H4A H 0.4777 2.6491 -0.0565 0.234 Uiso 1 1 calc R . . H4B H 0.4879 2.6653 -0.0959 0.234 Uiso 1 1 calc R . . H4C H 0.5009 2.6832 -0.0584 0.234 Uiso 1 1 calc R . . C5 C 0.5423(10) 2.6312(10) -0.0283(11) 0.140(15) Uiso 1 1 d . . . H5A H 0.5241 2.6198 -0.0140 0.210 Uiso 1 1 calc R . . H5B H 0.5485 2.6531 -0.0163 0.210 Uiso 1 1 calc R . . H5C H 0.5627 2.6162 -0.0295 0.210 Uiso 1 1 calc R . . C6 C 0.4994(9) 2.5920(9) -0.3021(10) 0.105(11) Uiso 1 1 d . . . C7 C 0.4836(10) 2.6090(10) -0.3392(11) 0.146(15) Uiso 1 1 d . . . H7A H 0.4691 2.5919 -0.3520 0.219 Uiso 1 1 calc R . . H7B H 0.5024 2.6162 -0.3556 0.219 Uiso 1 1 calc R . . H7C H 0.4695 2.6291 -0.3326 0.219 Uiso 1 1 calc R . . C8 C 0.6521(9) 2.5550(9) -0.0548(9) 0.095(10) Uiso 1 1 d . . . C9 C 0.6444(10) 2.5719(10) -0.0179(10) 0.134(14) Uiso 1 1 d . . . H9A H 0.6367 2.5543 -0.0002 0.202 Uiso 1 1 calc R . . H9B H 0.6261 2.5892 -0.0212 0.202 Uiso 1 1 calc R . . H9C H 0.6653 2.5831 -0.0085 0.202 Uiso 1 1 calc R . . C10 C 0.7220(11) 2.4772(10) -0.1806(11) 0.122(13) Uiso 1 1 d . . . C11 C 0.7588(14) 2.4789(13) -0.1897(15) 0.21(2) Uiso 1 1 d . . . H11A H 0.7681 2.4554 -0.1918 0.314 Uiso 1 1 calc R . . H11B H 0.7711 2.4914 -0.1701 0.314 Uiso 1 1 calc R . . H11C H 0.7618 2.4910 -0.2134 0.314 Uiso 1 1 calc R . . C12 C 0.8650(10) 2.7025(10) -0.2992(10) 0.114(12) Uiso 1 1 d . . . C13 C 0.9004(8) 2.6866(8) -0.2938(9) 0.097(10) Uiso 1 1 d . . . H13A H 0.9070 2.6738 -0.3162 0.146 Uiso 1 1 calc R . . H13B H 0.8998 2.6707 -0.2726 0.146 Uiso 1 1 calc R . . H13C H 0.9173 2.7049 -0.2890 0.146 Uiso 1 1 calc R . . C14 C 0.8652(9) 2.7296(9) -0.3301(10) 0.119(12) Uiso 1 1 d . . . H14A H 0.8713 2.7186 -0.3537 0.179 Uiso 1 1 calc R . . H14B H 0.8823 2.7476 -0.3242 0.179 Uiso 1 1 calc R . . H14C H 0.8423 2.7401 -0.3321 0.179 Uiso 1 1 calc R . . C15 C 0.8374(9) 2.6757(9) -0.3069(10) 0.123(13) Uiso 1 1 d . . . H15A H 0.8434 2.6629 -0.3295 0.184 Uiso 1 1 calc R . . H15B H 0.8151 2.6873 -0.3103 0.184 Uiso 1 1 calc R . . H15C H 0.8359 2.6597 -0.2859 0.184 Uiso 1 1 calc R . . C16 C 0.9268(7) 2.8433(7) -0.3091(8) 0.073(8) Uiso 1 1 d . . . C17 C 0.9592(9) 2.8642(9) -0.3186(10) 0.114(12) Uiso 1 1 d . . . H17A H 0.9534 2.8819 -0.3370 0.171 Uiso 1 1 calc R . . H17B H 0.9769 2.8488 -0.3287 0.171 Uiso 1 1 calc R . . H17C H 0.9681 2.8754 -0.2961 0.171 Uiso 1 1 calc R . . C18 C 0.9054(9) 2.8690(9) -0.2887(10) 0.122(13) Uiso 1 1 d . . . H18A H 0.8982 2.8874 -0.3058 0.183 Uiso 1 1 calc R . . H18B H 0.9189 2.8790 -0.2684 0.183 Uiso 1 1 calc R . . H18C H 0.8848 2.8576 -0.2786 0.183 Uiso 1 1 calc R . . C19 C 0.7292(7) 2.6994(7) -0.3932(8) 0.073(8) Uiso 1 1 d . . . C20 C 0.7162(11) 2.6654(10) -0.4092(11) 0.144(15) Uiso 1 1 d . . . H20A H 0.7270 2.6615 -0.4335 0.216 Uiso 1 1 calc R . . H20B H 0.6911 2.6664 -0.4120 0.216 Uiso 1 1 calc R . . H20C H 0.7224 2.6465 -0.3924 0.216 Uiso 1 1 calc R . . C21 C 0.7779(8) 2.8284(8) -0.3293(8) 0.077(8) Uiso 1 1 d . . . C22 C 0.7533(13) 2.8348(13) -0.3593(14) 0.21(2) Uiso 1 1 d . . . H22A H 0.7646 2.8483 -0.3789 0.309 Uiso 1 1 calc R . . H22B H 0.7335 2.8477 -0.3496 0.309 Uiso 1 1 calc R . . H22C H 0.7454 2.8127 -0.3695 0.309 Uiso 1 1 calc R . . C23 C 0.7681(8) 2.6981(8) -0.3862(9) 0.100(10) Uiso 1 1 d . . . H23A H 0.7804 2.6968 -0.4099 0.151 Uiso 1 1 calc R . . H23B H 0.7736 2.6777 -0.3712 0.151 Uiso 1 1 calc R . . H23C H 0.7753 2.7190 -0.3728 0.151 Uiso 1 1 calc R . . C24 C 0.7252(9) 2.8927(9) -0.1890(10) 0.099(10) Uiso 1 1 d . . . C25 C 0.7531(10) 2.9073(10) -0.2176(11) 0.145(15) Uiso 1 1 d . . . H25A H 0.7550 2.9324 -0.2147 0.218 Uiso 1 1 calc R . . H25B H 0.7459 2.9018 -0.2429 0.218 Uiso 1 1 calc R . . H25C H 0.7756 2.8966 -0.2125 0.218 Uiso 1 1 calc R . . C26 C 0.8611(11) 2.8419(11) -0.1638(12) 0.136(14) Uiso 1 1 d . . . C27 C 0.7306(9) 2.6690(8) 0.0299(9) 0.091(10) Uiso 1 1 d . . . C28 C 0.7647(11) 2.6762(11) 0.0172(12) 0.161(17) Uiso 1 1 d . . . H28A H 0.7801 2.6792 0.0386 0.241 Uiso 1 1 calc R . . H28B H 0.7646 2.6974 0.0024 0.241 Uiso 1 1 calc R . . H28C H 0.7729 2.6569 0.0020 0.241 Uiso 1 1 calc R . . C29 C 0.7149(9) 2.7010(9) 0.0493(9) 0.111(11) Uiso 1 1 d . . . H29A H 0.7278 2.7059 0.0720 0.166 Uiso 1 1 calc R . . H29B H 0.6907 2.6964 0.0555 0.166 Uiso 1 1 calc R . . H29C H 0.7162 2.7210 0.0326 0.166 Uiso 1 1 calc R . . C30 C 0.7242(10) 2.6354(10) 0.0538(11) 0.144(15) Uiso 1 1 d . . . H30A H 0.7380 2.6365 0.0765 0.216 Uiso 1 1 calc R . . H30B H 0.7308 2.6150 0.0393 0.216 Uiso 1 1 calc R . . H30C H 0.6996 2.6339 0.0603 0.216 Uiso 1 1 calc R . . C31 C 0.7358(9) 2.8002(9) -0.0533(10) 0.097(10) Uiso 1 1 d . . . C32 C 0.8474(8) 2.6951(10) -0.0951(10) 0.146(15) Uiso 1 1 d D . . C33 C 0.8669(12) 2.8739(12) -0.1849(13) 0.182(19) Uiso 1 1 d . . . H33A H 0.8765 2.8916 -0.1684 0.273 Uiso 1 1 calc R . . H33B H 0.8449 2.8821 -0.1951 0.273 Uiso 1 1 calc R . . H33C H 0.8832 2.8694 -0.2052 0.273 Uiso 1 1 calc R . . C34 C 0.5184(10) 2.6070(10) -0.0931(11) 0.145(15) Uiso 1 1 d . . . H34A H 0.4998 2.5947 -0.0802 0.217 Uiso 1 1 calc R . . H34B H 0.5386 2.5919 -0.0953 0.217 Uiso 1 1 calc R . . H34C H 0.5105 2.6137 -0.1179 0.217 Uiso 1 1 calc R . . C35 C 0.9104(9) 2.8257(9) -0.3425(10) 0.123(13) Uiso 1 1 d . . . H35A H 0.9041 2.8432 -0.3610 0.184 Uiso 1 1 calc R . . H35B H 0.8895 2.8133 -0.3346 0.184 Uiso 1 1 calc R . . H35C H 0.9268 2.8094 -0.3533 0.184 Uiso 1 1 calc R . . C36 C 0.5947(10) 2.7646(10) -0.4135(10) 0.21(2) Uiso 1 1 d D . . C37 C 0.5753(11) 2.8003(9) -0.4151(13) 0.18(2) Uiso 1 1 d D . . H37A H 0.5645 2.8030 -0.4395 0.274 Uiso 1 1 calc R . . H37B H 0.5918 2.8191 -0.4111 0.274 Uiso 1 1 calc R . . H37C H 0.5575 2.8010 -0.3958 0.274 Uiso 1 1 calc R . . C38 C 0.6205(12) 2.7649(14) -0.4471(17) 0.32(4) Uiso 1 1 d D . . H38A H 0.6080 2.7711 -0.4698 0.482 Uiso 1 1 calc R . . H38B H 0.6307 2.7418 -0.4501 0.482 Uiso 1 1 calc R . . H38C H 0.6389 2.7818 -0.4425 0.482 Uiso 1 1 calc R . . C39 C 0.5665(14) 2.7367(10) -0.4234(19) 0.31(4) Uiso 1 1 d D . . H39A H 0.5547 2.7433 -0.4464 0.471 Uiso 1 1 calc R . . H39B H 0.5496 2.7352 -0.4032 0.471 Uiso 1 1 calc R . . H39C H 0.5776 2.7141 -0.4267 0.471 Uiso 1 1 calc R . . C40 C 0.5697(12) 2.5138(11) -0.1832(12) 0.138(15) Uiso 1 1 d . . . C41 C 0.5925(12) 2.4871(12) -0.1649(13) 0.170(18) Uiso 1 1 d . . . H41A H 0.5794 2.4657 -0.1611 0.255 Uiso 1 1 calc R . . H41B H 0.6005 2.4959 -0.1408 0.255 Uiso 1 1 calc R . . H41C H 0.6125 2.4824 -0.1808 0.255 Uiso 1 1 calc R . . C42 C 0.5445(11) 2.5042(11) -0.2171(12) 0.160(17) Uiso 1 1 d . . . H42A H 0.5326 2.4824 -0.2117 0.240 Uiso 1 1 calc R . . H42B H 0.5581 2.5016 -0.2398 0.240 Uiso 1 1 calc R . . H42C H 0.5274 2.5226 -0.2204 0.240 Uiso 1 1 calc R . . C43 C 0.6163(12) 2.5405(12) -0.0657(14) 0.179(19) Uiso 1 1 d . . . H43A H 0.6091 2.5231 -0.0474 0.269 Uiso 1 1 calc R . . H43B H 0.6177 2.5297 -0.0902 0.269 Uiso 1 1 calc R . . H43C H 0.5994 2.5593 -0.0663 0.269 Uiso 1 1 calc R . . C44 C 0.6799(14) 2.5235(14) -0.0575(15) 0.22(2) Uiso 1 1 d . . . H44A H 0.6735 2.5053 -0.0399 0.333 Uiso 1 1 calc R . . H44B H 0.7030 2.5322 -0.0515 0.333 Uiso 1 1 calc R . . H44C H 0.6798 2.5141 -0.0827 0.333 Uiso 1 1 calc R . . C45 C 0.4790(9) 2.7573(9) -0.3254(10) 0.105(11) Uiso 1 1 d . . . C46 C 0.4519(12) 2.7650(12) -0.3005(13) 0.180(19) Uiso 1 1 d . . . H46A H 0.4327 2.7757 -0.3141 0.270 Uiso 1 1 calc R . . H46B H 0.4602 2.7811 -0.2815 0.270 Uiso 1 1 calc R . . H46C H 0.4439 2.7437 -0.2886 0.270 Uiso 1 1 calc R . . C47 C 0.4951(10) 2.7914(9) -0.3429(10) 0.130(13) Uiso 1 1 d . . . H47A H 0.4775 2.8033 -0.3576 0.195 Uiso 1 1 calc R . . H47B H 0.5146 2.7852 -0.3588 0.195 Uiso 1 1 calc R . . H47C H 0.5031 2.8067 -0.3230 0.195 Uiso 1 1 calc R . . C48 C 0.6104(9) 2.8950(13) -0.3526(13) 0.22(2) Uiso 1 1 d D . . H48A H 0.6079 2.9170 -0.3658 0.329 Uiso 1 1 calc R . . H48B H 0.5927 2.8933 -0.3333 0.329 Uiso 1 1 calc R . . H48C H 0.6078 2.8759 -0.3701 0.329 Uiso 1 1 calc R . . C49 C 0.5197(9) 2.5569(9) -0.3118(10) 0.114(12) Uiso 1 1 d . . . H49A H 0.5041 2.5409 -0.3245 0.171 Uiso 1 1 calc R . . H49B H 0.5281 2.5462 -0.2888 0.171 Uiso 1 1 calc R . . H49C H 0.5394 2.5622 -0.3280 0.171 Uiso 1 1 calc R . . C50 C 0.6944(11) 2.9083(12) -0.1989(12) 0.165(17) Uiso 1 1 d . . . H50A H 0.6964 2.9334 -0.1959 0.247 Uiso 1 1 calc R . . H50B H 0.6758 2.8996 -0.1830 0.247 Uiso 1 1 calc R . . H50C H 0.6891 2.9029 -0.2249 0.247 Uiso 1 1 calc R . . C51 C 0.7386(13) 2.9009(13) -0.1549(14) 0.19(2) Uiso 1 1 d . . . H51A H 0.7402 2.9261 -0.1525 0.285 Uiso 1 1 calc R . . H51B H 0.7617 2.8907 -0.1525 0.285 Uiso 1 1 calc R . . H51C H 0.7235 2.8917 -0.1355 0.285 Uiso 1 1 calc R . . C52 C 0.5600(12) 2.7306(10) 0.0234(15) 0.25(3) Uiso 1 1 d D . . H52A H 0.5443 2.7412 0.0414 0.376 Uiso 1 1 calc R . . H52B H 0.5663 2.7074 0.0318 0.376 Uiso 1 1 calc R . . H52C H 0.5486 2.7292 -0.0008 0.376 Uiso 1 1 calc R . . C53 C 0.5809(13) 2.7909(9) 0.0110(13) 0.23(3) Uiso 1 1 d D . . H53A H 0.5628 2.7975 0.0288 0.346 Uiso 1 1 calc R . . H53B H 0.5714 2.7915 -0.0142 0.346 Uiso 1 1 calc R . . H53C H 0.6003 2.8070 0.0129 0.346 Uiso 1 1 calc R . . C54 C 0.6111(12) 2.8601(11) -0.1033(13) 0.138(15) Uiso 1 1 d . . . C55 C 0.6371(13) 2.8722(13) -0.0781(14) 0.19(2) Uiso 1 1 d . . . H55A H 0.6306 2.8950 -0.0687 0.289 Uiso 1 1 calc R . . H55B H 0.6593 2.8738 -0.0911 0.289 Uiso 1 1 calc R . . H55C H 0.6391 2.8560 -0.0574 0.289 Uiso 1 1 calc R . . C56 C 0.8344(14) 2.8358(14) -0.1331(15) 0.21(2) Uiso 1 1 d . . . H56A H 0.8397 2.8506 -0.1118 0.318 Uiso 1 1 calc R . . H56B H 0.8351 2.8115 -0.1254 0.318 Uiso 1 1 calc R . . H56C H 0.8112 2.8414 -0.1424 0.318 Uiso 1 1 calc R . . C57 C 0.8958(11) 2.8241(12) -0.1539(13) 0.173(19) Uiso 1 1 d . . . H57A H 0.9083 2.8383 -0.1358 0.260 Uiso 1 1 calc R . . H57B H 0.9098 2.8215 -0.1764 0.260 Uiso 1 1 calc R . . H57C H 0.8912 2.8013 -0.1431 0.260 Uiso 1 1 calc R . . C58 C 0.4768(9) 2.8146(6) -0.1190(11) 0.18(2) Uiso 1 1 d D . . H58A H 0.4647 2.8212 -0.0962 0.275 Uiso 1 1 calc R . . H58B H 0.4607 2.8155 -0.1400 0.275 Uiso 1 1 calc R . . H58C H 0.4960 2.8307 -0.1234 0.275 Uiso 1 1 calc R . . C59 C 0.4707(11) 2.5783(12) -0.2742(13) 0.175(18) Uiso 1 1 d . . . H59A H 0.4561 2.5612 -0.2868 0.262 Uiso 1 1 calc R . . H59B H 0.4563 2.5977 -0.2659 0.262 Uiso 1 1 calc R . . H59C H 0.4818 2.5675 -0.2527 0.262 Uiso 1 1 calc R . . C60 C 0.8004(9) 2.5606(9) -0.0607(10) 0.153(16) Uiso 1 1 d D . . C61 C 0.7862(13) 2.5430(14) -0.0243(13) 0.26(3) Uiso 1 1 d D . . H61A H 0.8044 2.5286 -0.0133 0.392 Uiso 1 1 calc R . . H61B H 0.7662 2.5285 -0.0304 0.392 Uiso 1 1 calc R . . H61C H 0.7793 2.5608 -0.0065 0.392 Uiso 1 1 calc R . . C62 C 0.5792(13) 2.8609(13) -0.0882(14) 0.20(2) Uiso 1 1 d . . . H62A H 0.5746 2.8841 -0.0784 0.294 Uiso 1 1 calc R . . H62B H 0.5778 2.8440 -0.0680 0.294 Uiso 1 1 calc R . . H62C H 0.5620 2.8553 -0.1072 0.294 Uiso 1 1 calc R . . C63 C 0.7682(13) 2.7838(13) -0.0294(14) 0.20(2) Uiso 1 1 d . . . H63A H 0.7768 2.8012 -0.0119 0.307 Uiso 1 1 calc R . . H63B H 0.7868 2.7772 -0.0464 0.307 Uiso 1 1 calc R . . H63C H 0.7603 2.7634 -0.0157 0.307 Uiso 1 1 calc R . . C64 C 0.7124(13) 2.8019(13) -0.0187(14) 0.20(2) Uiso 1 1 d . . . H64A H 0.7226 2.8178 -0.0005 0.302 Uiso 1 1 calc R . . H64B H 0.7104 2.7788 -0.0077 0.302 Uiso 1 1 calc R . . H64C H 0.6894 2.8102 -0.0259 0.302 Uiso 1 1 calc R . . C65 C 0.4744(13) 2.7320(13) -0.3588(13) 0.19(2) Uiso 1 1 d . . . H65A H 0.4559 2.7404 -0.3750 0.287 Uiso 1 1 calc R . . H65B H 0.4684 2.7090 -0.3495 0.287 Uiso 1 1 calc R . . H65C H 0.4961 2.7308 -0.3728 0.287 Uiso 1 1 calc R . . C66 C 0.7880(15) 2.8577(15) -0.3153(16) 0.24(3) Uiso 1 1 d . . . H66A H 0.7985 2.8719 -0.3348 0.353 Uiso 1 1 calc R . . H66B H 0.8051 2.8534 -0.2957 0.353 Uiso 1 1 calc R . . H66C H 0.7681 2.8700 -0.3048 0.353 Uiso 1 1 calc R . . C67 C 0.7169(10) 2.7277(10) -0.4144(11) 0.142(15) Uiso 1 1 d . . . H67A H 0.7282 2.7278 -0.4387 0.213 Uiso 1 1 calc R . . H67B H 0.7222 2.7494 -0.4014 0.213 Uiso 1 1 calc R . . H67C H 0.6919 2.7257 -0.4177 0.213 Uiso 1 1 calc R . . C69 C 0.5477(13) 2.5251(14) -0.1466(15) 0.21(2) Uiso 1 1 d . . . H69A H 0.5333 2.5058 -0.1385 0.314 Uiso 1 1 calc R . . H69B H 0.5330 2.5449 -0.1527 0.314 Uiso 1 1 calc R . . H69C H 0.5637 2.5315 -0.1267 0.314 Uiso 1 1 calc R . . C70 C 0.5937(8) 2.7534(9) 0.0200(9) 0.156(16) Uiso 1 1 d D . . C72 C 0.8615(16) 2.7308(10) -0.0808(17) 0.30(4) Uiso 1 1 d D . . H72A H 0.8787 2.7268 -0.0612 0.456 Uiso 1 1 calc R . . H72B H 0.8424 2.7445 -0.0708 0.456 Uiso 1 1 calc R . . H72C H 0.8724 2.7432 -0.1014 0.456 Uiso 1 1 calc R . . C73 C 0.5209(17) 2.8676(17) -0.2383(18) 0.22(2) Uiso 1 1 d . . . C74 C 0.4909(15) 2.8449(15) -0.2237(15) 0.30(4) Uiso 1 1 d D . . H74A H 0.4694 2.8583 -0.2241 0.446 Uiso 1 1 calc R . . H74B H 0.4959 2.8377 -0.1982 0.446 Uiso 1 1 calc R . . H74C H 0.4884 2.8245 -0.2395 0.446 Uiso 1 1 calc R . . C75 C 0.5202(13) 2.8747(12) -0.2766(10) 0.19(2) Uiso 1 1 d D . . H75A H 0.5029 2.8926 -0.2817 0.291 Uiso 1 1 calc R . . H75B H 0.5142 2.8536 -0.2902 0.291 Uiso 1 1 calc R . . H75C H 0.5430 2.8828 -0.2846 0.291 Uiso 1 1 calc R . . C76 C 0.6046(11) 2.8814(11) -0.1357(12) 0.164(17) Uiso 1 1 d . . . H76A H 0.5988 2.9050 -0.1277 0.246 Uiso 1 1 calc R . . H76B H 0.5852 2.8718 -0.1498 0.246 Uiso 1 1 calc R . . H76C H 0.6252 2.8820 -0.1514 0.246 Uiso 1 1 calc R . . C77 C 0.6090(13) 2.7551(13) 0.0604(12) 0.28(3) Uiso 1 1 d D . . H77A H 0.5910 2.7628 0.0776 0.419 Uiso 1 1 calc R . . H77B H 0.6283 2.7715 0.0609 0.419 Uiso 1 1 calc R . . H77C H 0.6172 2.7321 0.0677 0.419 Uiso 1 1 calc R . . C78 C 0.7635(11) 2.5671(11) -0.3175(12) 0.132(14) Uiso 1 1 d . . . C79 C 0.7685(11) 2.5309(11) -0.3000(11) 0.153(16) Uiso 1 1 d . . . H79A H 0.7825 2.5166 -0.3167 0.229 Uiso 1 1 calc R . . H79B H 0.7459 2.5200 -0.2963 0.229 Uiso 1 1 calc R . . H79C H 0.7804 2.5332 -0.2761 0.229 Uiso 1 1 calc R . . C80 C 0.7962(10) 2.5929(11) -0.3284(12) 0.151(16) Uiso 1 1 d . . . H80A H 0.8118 2.5809 -0.3456 0.227 Uiso 1 1 calc R . . H80B H 0.8089 2.5992 -0.3059 0.227 Uiso 1 1 calc R . . H80C H 0.7873 2.6139 -0.3403 0.227 Uiso 1 1 calc R . . C81 C 0.8634(10) 2.5902(10) -0.2033(11) 0.120(13) Uiso 1 1 d . . . C82 C 0.7436(14) 2.8298(14) -0.0764(14) 0.20(2) Uiso 1 1 d . . . H82A H 0.7543 2.8479 -0.0613 0.307 Uiso 1 1 calc R . . H82B H 0.7222 2.8386 -0.0875 0.307 Uiso 1 1 calc R . . H82C H 0.7596 2.8229 -0.0961 0.307 Uiso 1 1 calc R . . C83 C 0.8738(11) 2.5954(11) -0.2456(11) 0.159(17) Uiso 1 1 d . . . H83A H 0.8929 2.5799 -0.2518 0.238 Uiso 1 1 calc R . . H83B H 0.8809 2.6194 -0.2496 0.238 Uiso 1 1 calc R . . H83C H 0.8539 2.5901 -0.2614 0.238 Uiso 1 1 calc R . . C84 C 0.8855(16) 2.6046(16) -0.1711(17) 0.26(3) Uiso 1 1 d . . . H84A H 0.9069 2.5912 -0.1691 0.393 Uiso 1 1 calc R . . H84B H 0.8725 2.6027 -0.1478 0.393 Uiso 1 1 calc R . . H84C H 0.8910 2.6289 -0.1759 0.393 Uiso 1 1 calc R . . C87 C 0.6965(12) 2.4610(12) -0.2131(13) 0.19(2) Uiso 1 1 d . . . H87A H 0.7031 2.4369 -0.2179 0.279 Uiso 1 1 calc R . . H87B H 0.6990 2.4745 -0.2359 0.279 Uiso 1 1 calc R . . H87C H 0.6725 2.4619 -0.2047 0.279 Uiso 1 1 calc R . . C88 C 0.5363(17) 2.8895(17) -0.2114(13) 0.34(4) Uiso 1 1 d D . . H88A H 0.5228 2.9109 -0.2093 0.507 Uiso 1 1 calc R . . H88B H 0.5600 2.8951 -0.2190 0.507 Uiso 1 1 calc R . . H88C H 0.5368 2.8778 -0.1874 0.507 Uiso 1 1 calc R . . C89 C 0.5120(7) 2.7765(8) -0.0774(8) 0.126(13) Uiso 1 1 d D . . H89A H 0.4969 2.7845 -0.0573 0.189 Uiso 1 1 calc R . . H89B H 0.5320 2.7918 -0.0793 0.189 Uiso 1 1 calc R . . H89C H 0.5198 2.7529 -0.0720 0.189 Uiso 1 1 calc R . . C90 C 0.7233(13) 2.4644(13) -0.1392(14) 0.19(2) Uiso 1 1 d . . . H90A H 0.7325 2.4408 -0.1385 0.291 Uiso 1 1 calc R . . H90B H 0.7000 2.4647 -0.1287 0.291 Uiso 1 1 calc R . . H90C H 0.7384 2.4797 -0.1248 0.291 Uiso 1 1 calc R . . C91 C 0.8437(14) 2.5542(13) -0.1957(15) 0.21(2) Uiso 1 1 d . . . H91A H 0.8601 2.5351 -0.1983 0.322 Uiso 1 1 calc R . . H91B H 0.8249 2.5514 -0.2136 0.322 Uiso 1 1 calc R . . H91C H 0.8342 2.5543 -0.1705 0.322 Uiso 1 1 calc R . . C92 C 0.7397(11) 2.5662(11) -0.3508(11) 0.156(16) Uiso 1 1 d . . . H92A H 0.7505 2.5527 -0.3707 0.234 Uiso 1 1 calc R . . H92B H 0.7354 2.5898 -0.3595 0.234 Uiso 1 1 calc R . . H92C H 0.7177 2.5554 -0.3438 0.234 Uiso 1 1 calc R . . C93 C 0.8048(11) 2.8095(11) -0.3495(12) 0.156(17) Uiso 1 1 d . . . H93A H 0.8140 2.8242 -0.3694 0.234 Uiso 1 1 calc R . . H93B H 0.7949 2.7885 -0.3603 0.234 Uiso 1 1 calc R . . H93C H 0.8235 2.8034 -0.3324 0.234 Uiso 1 1 calc R . . C94 C 0.8799(14) 2.6756(14) -0.1115(17) 0.34(4) Uiso 1 1 d D . . H94A H 0.8979 2.6739 -0.0923 0.515 Uiso 1 1 calc R . . H94B H 0.8889 2.6885 -0.1327 0.515 Uiso 1 1 calc R . . H94C H 0.8731 2.6524 -0.1194 0.515 Uiso 1 1 calc R . . C95 C 0.6735(11) 2.8968(15) -0.3676(14) 0.29(4) Uiso 1 1 d D . . H95A H 0.6695 2.9188 -0.3803 0.441 Uiso 1 1 calc R . . H95B H 0.6700 2.8777 -0.3850 0.441 Uiso 1 1 calc R . . H95C H 0.6973 2.8961 -0.3582 0.441 Uiso 1 1 calc R . . C97 C 0.6006(11) 2.6251(11) -0.4046(9) 0.21(2) Uiso 1 1 d D . . C98 C 0.6250(12) 2.6370(13) -0.4370(15) 0.25(3) Uiso 1 1 d D . . H98A H 0.6140 2.6321 -0.4609 0.377 Uiso 1 1 calc R . . H98B H 0.6470 2.6244 -0.4355 0.377 Uiso 1 1 calc R . . H98C H 0.6294 2.6619 -0.4349 0.377 Uiso 1 1 calc R . . C99 C 0.6474(9) 2.8932(8) -0.3341(10) 0.19(2) Uiso 1 1 d D . . C101 C 0.6513(13) 2.9281(13) -0.3119(12) 0.26(3) Uiso 1 1 d D . . H10A H 0.6477 2.9477 -0.3287 0.393 Uiso 1 1 calc R . . H10B H 0.6746 2.9295 -0.3011 0.393 Uiso 1 1 calc R . . H10C H 0.6341 2.9289 -0.2919 0.393 Uiso 1 1 calc R . . C102 C 0.8364(13) 2.5765(15) -0.0497(16) 0.32(4) Uiso 1 1 d D . . H10D H 0.8496 2.5596 -0.0352 0.486 Uiso 1 1 calc R . . H10E H 0.8327 2.5974 -0.0348 0.486 Uiso 1 1 calc R . . H10F H 0.8493 2.5824 -0.0722 0.486 Uiso 1 1 calc R . . C103 C 0.809(2) 2.5298(16) -0.0877(15) 0.45(6) Uiso 1 1 d D . . H10G H 0.8237 2.5129 -0.0748 0.669 Uiso 1 1 calc R . . H10H H 0.8214 2.5387 -0.1095 0.669 Uiso 1 1 calc R . . H10I H 0.7876 2.5186 -0.0956 0.669 Uiso 1 1 calc R . . C104 C 0.5957(15) 2.5851(10) -0.4101(17) 0.28(3) Uiso 1 1 d D . . H10J H 0.5829 2.5809 -0.4331 0.413 Uiso 1 1 calc R . . H10K H 0.5827 2.5756 -0.3890 0.413 Uiso 1 1 calc R . . H10L H 0.6184 2.5739 -0.4115 0.413 Uiso 1 1 calc R . . C105 C 0.5644(12) 2.6418(16) -0.413(2) 0.40(5) Uiso 1 1 d D . . H10M H 0.5556 2.6327 -0.4369 0.593 Uiso 1 1 calc R . . H10N H 0.5668 2.6669 -0.4150 0.593 Uiso 1 1 calc R . . H10O H 0.5481 2.6360 -0.3934 0.593 Uiso 1 1 calc R . . O1 O 0.6434(3) 2.7009(3) -0.2235(4) 0.044(4) Uiso 1 1 d . . . O2 O 0.6048(4) 2.6483(4) -0.2201(4) 0.053(4) Uiso 1 1 d . . . O3 O 0.6503(4) 2.7565(4) -0.1782(4) 0.062(4) Uiso 1 1 d . . . O4 O 0.6640(4) 2.6583(4) -0.1629(4) 0.049(4) Uiso 1 1 d . . . O5 O 0.7011(3) 2.7106(3) -0.1704(4) 0.037(3) Uiso 1 1 d . . . O6 O 0.7567(4) 2.6781(4) -0.1858(4) 0.049(4) Uiso 1 1 d . . . O7 O 0.7240(4) 2.6128(4) -0.1693(5) 0.074(5) Uiso 1 1 d . . . O8 O 0.7026(3) 2.6635(3) -0.2260(4) 0.044(4) Uiso 1 1 d . . . O9 O 0.6606(4) 2.6029(4) -0.2190(4) 0.061(5) Uiso 1 1 d . . . O10 O 0.6024(4) 2.7007(4) -0.1669(4) 0.056(4) Uiso 1 1 d . . . O11 O 0.7242(4) 2.6607(4) -0.1158(4) 0.051(4) Uiso 1 1 d . . . O12 O 0.7619(4) 2.7495(4) -0.2003(4) 0.048(4) Uiso 1 1 d . . . O13 O 0.7559(4) 2.7023(4) -0.2595(4) 0.061(4) Uiso 1 1 d . . . O14 O 0.5973(4) 2.7462(4) -0.2290(4) 0.061(4) Uiso 1 1 d . . . O15 O 0.5837(4) 2.6928(4) -0.2758(4) 0.051(4) Uiso 1 1 d . . . O16 O 0.6538(3) 2.6450(3) -0.2801(4) 0.040(3) Uiso 1 1 d . . . O17 O 0.6982(4) 2.7422(4) -0.2393(4) 0.050(4) Uiso 1 1 d . . . O18 O 0.6506(4) 2.7143(3) -0.1112(4) 0.041(3) Uiso 1 1 d . . . O20 O 0.6512(5) 2.8001(5) -0.2373(5) 0.082(5) Uiso 1 1 d . . . O21 O 0.5445(4) 2.6944(4) -0.2107(5) 0.073(5) Uiso 1 1 d . . . O19 O 0.6449(4) 2.7489(4) -0.2879(4) 0.053(4) Uiso 1 1 d . . . S1 S 0.8409(2) 2.8086(2) -0.1989(2) 0.095(3) Uiso 1 1 d . . . S2 S 0.7211(2) 2.8445(2) -0.1947(2) 0.088(2) Uiso 1 1 d . . . S3 S 0.6202(2) 2.8162(2) -0.1231(2) 0.093(3) Uiso 1 1 d . . . S4 S 0.5139(2) 2.7649(2) -0.1531(2) 0.089(2) Uiso 1 1 d . . . S5 S 0.5275(2) 2.6235(2) -0.2783(2) 0.090(3) Uiso 1 1 d . . . S6 S 0.5936(2) 2.5580(2) -0.1898(3) 0.100(3) Uiso 1 1 d . . . S7 S 0.6537(3) 2.8537(3) -0.3078(3) 0.127(3) Uiso 1 1 d . . . S8 S 0.75689(19) 2.80242(19) -0.2899(2) 0.072(2) Uiso 1 1 d . . . S9 S 0.8526(2) 2.72778(19) -0.2556(2) 0.075(2) Uiso 1 1 d . . . S10 S 0.7065(2) 2.7017(2) -0.3460(2) 0.081(2) Uiso 1 1 d . . . S11 S 0.6662(2) 2.5897(2) -0.0900(2) 0.078(2) Uiso 1 1 d . . . S12 S 0.5159(3) 2.7353(3) -0.2970(3) 0.111(3) Uiso 1 1 d . . . S13 S 0.6246(3) 2.6317(3) -0.3627(3) 0.126(4) Uiso 1 1 d . . . S14 S 0.6611(3) 2.5294(3) -0.2973(3) 0.147(4) Uiso 1 1 d . . . S15 S 0.7357(2) 2.5940(2) -0.2843(3) 0.103(3) Uiso 1 1 d . . . S16 S 0.93918(19) 2.80957(19) -0.2730(2) 0.074(2) Uiso 1 1 d . . . S17 S 0.8249(3) 2.6240(3) -0.1968(3) 0.106(3) Uiso 1 1 d . . . S18 S 0.6154(3) 2.7531(3) -0.3731(3) 0.134(4) Uiso 1 1 d . . . S19 S 0.5650(2) 2.6620(2) -0.0984(2) 0.090(3) Uiso 1 1 d . . . S20 S 0.7017(2) 2.6637(2) -0.0156(2) 0.091(3) Uiso 1 1 d . . . S21 S 0.7733(3) 2.5866(3) -0.0851(3) 0.111(3) Uiso 1 1 d . . . S22 S 0.6255(2) 2.7407(2) -0.0164(3) 0.101(3) Uiso 1 1 d . . . S23 S 0.7041(3) 2.5251(3) -0.1761(3) 0.107(3) Uiso 1 1 d . . . S24 S 0.7163(2) 2.7696(2) -0.0880(2) 0.085(2) Uiso 1 1 d . . . S25 S 0.8155(2) 2.7017(2) -0.1316(2) 0.090(2) Uiso 1 1 d . . . S26 S 0.5580(3) 2.8327(3) -0.2258(3) 0.115(3) Uiso 1 1 d . . . C106 C 0.8382(19) 2.6741(15) -0.0586(17) 0.43(6) Uiso 1 1 d D . . H10P H 0.8577 2.6749 -0.0414 0.646 Uiso 1 1 calc R . . H10Q H 0.8332 2.6500 -0.0652 0.646 Uiso 1 1 calc R . . H10R H 0.8178 2.6843 -0.0469 0.646 Uiso 1 1 calc R . . F1 F 0.5859(7) 2.6344(7) 0.1276(7) 0.217(12) Uiso 1 1 d D . . F2 F 0.5935(8) 2.5923(6) 0.0957(9) 0.245(14) Uiso 1 1 d D . . F3 F 0.5542(7) 2.6249(9) 0.0841(8) 0.261(16) Uiso 1 1 d D . . O22 O 0.6310(9) 2.6655(9) 0.0836(8) 0.200(14) Uiso 1 1 d D . . O23 O 0.6026(7) 2.6447(7) 0.0333(8) 0.144(9) Uiso 1 1 d D . . C96 C 0.6090(11) 2.6479(13) 0.0669(8) 0.19(2) Uiso 1 1 d D . . C108 C 0.6376(14) 2.4583(16) -0.2962(13) 0.39(5) Uiso 1 1 d D . . H10S H 0.6227 2.4417 -0.3091 0.579 Uiso 1 1 calc R . . H10T H 0.6294 2.4613 -0.2706 0.579 Uiso 1 1 calc R . . H10U H 0.6614 2.4496 -0.2958 0.579 Uiso 1 1 calc R . . C107 C 0.6365(8) 2.4941(10) -0.3170(7) 0.28(3) Uiso 1 1 d D . . C109 C 0.5970(8) 2.5002(13) -0.3263(13) 0.22(2) Uiso 1 1 d D . . H10V H 0.5875 2.4795 -0.3382 0.335 Uiso 1 1 calc R . . H10W H 0.5948 2.5199 -0.3431 0.335 Uiso 1 1 calc R . . H10X H 0.5843 2.5049 -0.3033 0.335 Uiso 1 1 calc R . . C110 C 0.6541(6) 2.4871(6) -0.3558(6) 0.33(4) Uiso 1 1 d D . . H11D H 0.6409 2.4695 -0.3693 0.490 Uiso 1 1 calc R . . H11E H 0.6778 2.4789 -0.3519 0.490 Uiso 1 1 calc R . . H11F H 0.6545 2.5085 -0.3703 0.490 Uiso 1 1 calc R . . C100 C 0.5859(6) 2.6244(6) 0.0939(6) 0.62(11) Uiso 1 1 d RD . . 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 0.116(2) 0.140(3) 0.108(2) 0.013(2) -0.0060(18) 0.003(2) Ag2 0.0775(18) 0.0905(19) 0.150(3) 0.0069(17) 0.0139(17) -0.0045(15) Ag3 0.0885(19) 0.107(2) 0.138(2) 0.0420(19) 0.0027(17) 0.0099(15) Ag4 0.0726(15) 0.0791(16) 0.0964(18) -0.0009(14) -0.0049(14) -0.0078(12) Ag5 0.0712(15) 0.0893(17) 0.0836(16) 0.0227(14) 0.0167(13) 0.0014(12) Ag6 0.0931(19) 0.0995(19) 0.0859(17) -0.0067(15) 0.0123(14) -0.0195(15) Ag7 0.0713(16) 0.109(2) 0.0885(17) 0.0107(15) 0.0229(13) 0.0115(14) Ag8 0.104(2) 0.114(2) 0.0795(18) 0.0053(15) 0.0179(15) -0.0040(16) Ag9 0.132(2) 0.0907(18) 0.0638(16) 0.0165(13) 0.0125(15) 0.0081(16) Ag10 0.0640(15) 0.1065(19) 0.0965(18) 0.0026(16) -0.0019(14) 0.0063(13) Ag11 0.0849(17) 0.109(2) 0.0891(18) 0.0082(15) -0.0001(14) -0.0133(15) Ag12 0.091(2) 0.098(2) 0.136(2) 0.0178(18) -0.0056(18) -0.0067(16) Ag13 0.0886(19) 0.0889(19) 0.137(2) 0.0294(17) 0.0160(17) 0.0031(15) Ag14 0.108(2) 0.0884(18) 0.0848(17) 0.0077(14) 0.0336(15) -0.0038(15) Ag15 0.0672(15) 0.111(2) 0.104(2) 0.0213(16) 0.0034(13) -0.0227(14) Ag16 0.0792(17) 0.104(2) 0.104(2) 0.0026(16) -0.0070(15) 0.0049(15) Ag17 0.1024(19) 0.0914(18) 0.0704(16) 0.0145(13) 0.0021(14) -0.0198(15) Ag18 0.121(2) 0.118(2) 0.0855(19) -0.0050(16) -0.0149(16) -0.0199(18) Ag19 0.103(2) 0.127(2) 0.114(2) 0.0210(19) 0.0146(18) -0.0214(17) Ag20 0.108(2) 0.124(2) 0.131(3) 0.043(2) 0.0146(19) 0.0151(18) Ag21 0.126(2) 0.0782(18) 0.142(3) -0.0098(17) -0.017(2) -0.0246(16) Ag22 0.131(3) 0.210(4) 0.079(2) 0.023(2) -0.0175(18) -0.076(3) Ag23 0.128(3) 0.156(3) 0.126(3) -0.056(2) 0.031(2) -0.040(2) Ag24 0.145(3) 0.097(2) 0.104(2) -0.0031(17) 0.0314(19) -0.0071(18) Ag25 0.143(3) 0.116(2) 0.172(3) -0.061(2) 0.079(2) -0.052(2) Ag26 0.097(2) 0.147(3) 0.137(3) 0.000(2) 0.0083(19) -0.0163(19) Ag27 0.101(2) 0.195(3) 0.084(2) 0.014(2) 0.0048(16) -0.001(2) Ag28 0.209(4) 0.094(2) 0.0773(19) -0.0100(15) 0.010(2) -0.010(2) Ag29 0.203(3) 0.0820(19) 0.101(2) 0.0216(16) 0.027(2) 0.029(2) Ag30 0.099(2) 0.153(3) 0.159(3) 0.009(2) 0.008(2) -0.018(2) Ag31 0.102(2) 0.250(4) 0.116(3) 0.077(3) 0.015(2) 0.032(3) Ag32 0.103(2) 0.186(3) 0.112(2) 0.065(2) 0.0121(18) 0.018(2) Ag33 0.0878(18) 0.104(2) 0.0857(18) -0.0107(15) 0.0095(14) -0.0060(15) Ag34 0.0941(18) 0.0783(16) 0.106(2) 0.0112(15) 0.0186(16) 0.0086(13) W1 0.0468(6) 0.0528(6) 0.0411(6) 0.0014(5) 0.0054(5) -0.0037(5) W2 0.0512(6) 0.0477(6) 0.0493(6) 0.0079(5) 0.0001(5) -0.0028(5) W3 0.0498(6) 0.0500(6) 0.0481(6) -0.0021(5) 0.0040(5) -0.0068(5) W4 0.0447(6) 0.0566(7) 0.0500(6) 0.0091(5) 0.0056(5) -0.0069(5) W5 0.0562(7) 0.0609(7) 0.0594(7) 0.0139(6) 0.0022(6) -0.0018(5) W6 0.0453(6) 0.0656(7) 0.0594(7) 0.0050(6) -0.0013(5) -0.0045(5) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Ag1 S18 2.364(12) . ? Ag1 S12 2.373(10) . ? Ag1 O15 2.592(14) . ? Ag1 Ag20 3.206(5) . ? Ag1 Ag30 3.276(5) . ? Ag2 S2 2.403(9) . ? Ag2 S1 2.426(9) . ? Ag2 Ag11 3.245(4) . ? Ag2 Ag5 3.256(4) . ? Ag3 S26 2.338(11) . ? Ag3 S7 2.375(11) . ? Ag3 O20 2.529(18) . ? Ag3 Ag32 3.230(5) . ? Ag4 S5 2.378(9) . ? Ag4 S6 2.381(10) . ? Ag4 O2 2.475(15) . ? Ag4 Ag21 3.205(4) . ? Ag4 Ag18 3.338(4) . ? Ag5 S8 2.400(8) . ? Ag5 S9 2.400(8) . ? Ag5 Ag17 3.196(3) . ? Ag6 S20 2.392(9) . ? Ag6 S24 2.427(9) . ? Ag6 Ag33 3.038(3) . ? Ag7 S4 2.422(9) . ? Ag7 O10 2.425(15) . ? Ag7 S19 2.430(9) . ? Ag7 Ag16 3.319(4) . ? Ag7 Ag8 3.323(4) . ? Ag8 S19 2.369(9) . ? Ag8 S22 2.383(10) . ? Ag8 Ag27 2.987(4) . ? Ag8 Ag28 3.139(4) . ? Ag8 Ag12 3.200(4) . ? Ag9 S21 2.430(10) . ? Ag9 S20 2.440(9) . ? Ag9 O11 2.502(15) . ? Ag9 S11 2.665(8) . ? Ag10 S5 2.479(9) . ? Ag10 S16 2.532(8) 6_4:4 ? Ag10 S12 2.564(10) . ? Ag10 Ag16 3.126(4) . ? Ag11 S25 2.392(9) . ? Ag11 S1 2.413(9) . ? Ag11 Ag13 2.933(4) . ? Ag11 Ag33 3.123(4) . ? Ag12 S19 2.381(9) . ? Ag12 S11 2.390(8) . ? Ag12 Ag22 3.142(5) . ? Ag13 S9 2.428(8) . ? Ag13 S17 2.450(10) . ? Ag13 S25 2.775(9) . ? Ag14 S10 2.417(8) . ? Ag14 S15 2.428(10) . ? Ag15 S16 2.432(8) . ? Ag15 S9 2.493(8) . ? Ag15 S1 2.568(9) . ? Ag16 S4 2.387(9) . ? Ag16 S16 2.413(8) 6_4:4 ? Ag17 S10 2.358(8) . ? Ag17 S8 2.366(8) . ? Ag18 S5 2.393(9) . ? Ag18 S13 2.420(12) . ? Ag18 O15 2.550(14) . ? Ag18 Ag23 3.221(5) . ? Ag19 S2 2.507(9) . ? Ag19 S7 2.521(11) . ? Ag19 O20 2.523(18) . ? Ag19 S8 2.642(8) . ? Ag20 S26 2.354(11) . ? Ag20 S12 2.416(11) . ? Ag21 S14 2.327(13) . ? Ag21 S6 2.391(10) . ? Ag21 O9 2.567(16) . ? Ag21 Ag23 3.258(5) . ? Ag21 Ag34 3.263(4) . ? Ag21 Ag22 3.361(4) . ? Ag22 S11 2.451(8) . ? Ag22 S6 2.474(10) . ? Ag22 S23 2.894(10) . ? Ag23 S14 2.373(13) . ? Ag23 S13 2.380(12) . ? Ag24 S17 2.377(10) . ? Ag24 S15 2.400(10) . ? Ag24 Ag34 3.058(4) . ? Ag25 S2 2.407(9) . ? Ag25 S3 2.435(9) . ? Ag25 O3 2.512(16) . ? Ag26 S3 2.424(9) . ? Ag26 S4 2.514(9) . ? Ag26 S26 2.681(11) . ? Ag27 O23 2.19(3) . ? Ag27 S20 2.424(9) . ? Ag27 S22 2.588(10) . ? Ag28 S3 2.401(9) . ? Ag28 S22 2.439(10) . ? Ag29 S21 2.367(11) . ? Ag29 S23 2.393(10) . ? Ag29 O7 2.548(17) . ? Ag29 Ag31 3.211(5) . ? Ag30 S13 2.467(12) . ? Ag30 S10 2.514(8) . ? Ag30 S18 2.525(12) . ? Ag31 S21 2.341(10) . ? Ag31 S17 2.362(10) . ? Ag32 S7 2.348(12) . ? Ag32 S18 2.350(12) . ? Ag33 S25 2.416(9) . ? Ag33 S24 2.424(9) . ? Ag34 S23 2.387(10) . ? Ag34 S15 2.412(10) . ? W1 O18 1.691(13) . ? W1 O3 1.854(15) . ? W1 O10 1.856(15) . ? W1 O5 1.990(13) . ? W1 O4 2.075(14) . ? W1 O1 2.324(13) . ? W1 W2 3.2303(14) . ? W2 O11 1.684(14) . ? W2 O7 1.720(17) . ? W2 O6 1.945(14) . ? W2 O4 1.951(14) . ? W2 O5 2.126(13) . ? W2 O8 2.312(13) . ? W2 W4 3.0420(14) . ? W3 O16 1.704(13) . ? W3 O9 1.735(15) . ? W3 O8 1.878(13) . ? W3 O2 1.998(14) . ? W3 O1 2.125(13) . ? W3 O4 2.492(14) . ? W3 W6 3.2130(14) . ? W4 O13 1.747(15) . ? W4 O12 1.761(14) . ? W4 O17 1.889(14) . ? W4 O6 1.983(14) . ? W4 O5 2.115(13) . ? W4 O8 2.331(13) . ? W5 O19 1.664(14) . ? W5 O20 1.776(17) . ? W5 O17 1.937(14) . ? W5 O14 2.003(15) . ? W5 O1 2.098(13) . ? W5 O3 2.228(15) . ? W5 W6 3.2029(15) . ? W6 O21 1.733(17) . ? W6 O15 1.738(14) . ? W6 O14 1.929(15) . ? W6 O2 1.946(15) . ? W6 O1 2.127(13) . ? W6 O10 2.200(15) . ? C1 C89 1.537(10) . ? C1 C58 1.541(10) . ? C1 C2 1.550(10) . ? C1 S4 1.66(2) . ? C3 C4 1.48(5) . ? C3 C34 1.49(5) . ? C3 C5 1.64(5) . ? C3 S19 1.91(4) . ? C6 C59 1.56(5) . ? C6 C49 1.58(4) . ? C6 C7 1.58(5) . ? C6 S5 1.81(3) . ? C8 C9 1.48(4) . ? C8 C43 1.51(5) . ? C8 C44 1.59(5) . ? C8 S11 1.89(3) . ? C10 C11 1.43(5) . ? C10 C90 1.54(5) . ? C10 C87 1.62(5) . ? C10 S23 1.94(4) . ? C12 C15 1.48(4) . ? C12 C13 1.48(4) . ? C12 C14 1.50(4) . ? C12 S9 1.87(4) . ? C16 C18 1.46(4) . ? C16 C35 1.49(4) . ? C16 C17 1.50(4) . ? C16 S16 1.87(3) . ? C19 C67 1.39(4) . ? C19 C20 1.49(4) . ? C19 C23 1.50(4) . ? C19 S10 1.88(3) . ? C21 C66 1.28(5) . ? C21 C22 1.43(5) . ? C21 C93 1.44(4) . ? C21 S8 1.88(3) . ? C24 C51 1.34(5) . ? C24 C50 1.36(5) . ? C24 C25 1.56(4) . ? C24 S2 1.85(3) . ? C26 C33 1.44(5) . ? C26 C56 1.50(6) . ? C26 C57 1.52(5) . ? C26 S1 1.93(4) . ? C27 C28 1.39(4) . ? C27 C29 1.51(4) . ? C27 C30 1.55(4) . ? C27 S20 1.96(3) . ? C31 C82 1.42(5) . ? C31 C64 1.51(5) . ? C31 C63 1.61(5) . ? C31 S24 1.84(3) . ? C32 C72 1.540(10) . ? C32 C94 1.548(10) . ? C32 C106 1.552(10) . ? C32 S25 1.79(3) . ? C36 C38 1.539(10) . ? C36 C37 1.542(10) . ? C36 C39 1.544(10) . ? C36 S18 1.68(3) . ? C40 C41 1.48(5) . ? C40 C42 1.57(5) . ? C40 C69 1.59(6) . ? C40 S6 1.92(4) . ? C45 C46 1.38(5) . ? C45 C65 1.53(5) . ? C45 C47 1.56(4) . ? C45 S12 1.91(3) . ? C48 C99 1.548(10) . ? C52 C70 1.545(10) . ? C53 C70 1.536(10) . ? C54 C62 1.32(5) . ? C54 C55 1.40(5) . ? C54 C76 1.42(5) . ? C54 S3 1.83(4) . ? C60 C102 1.542(10) . ? C60 C61 1.543(10) . ? C60 C103 1.544(10) . ? C60 S21 1.67(3) . ? C70 C77 1.541(10) . ? C70 S22 1.83(3) . ? C73 C75 1.38(6) . ? C73 C88 1.39(7) . ? C73 C74 1.52(7) . ? C73 S26 1.98(6) . ? C78 C92 1.49(5) . ? C78 C79 1.51(5) . ? C78 C80 1.63(5) . ? C78 S15 1.88(4) . ? C81 C84 1.51(6) . ? C81 C83 1.55(5) . ? C81 C91 1.58(5) . ? C81 S17 1.95(4) . ? C95 C99 1.546(10) . ? C97 C104 1.539(10) . ? C97 C98 1.541(10) . ? C97 C105 1.543(10) . ? C97 S13 1.75(3) . ? C99 C101 1.548(10) . ? C99 S7 1.78(3) . ? S14 C107 1.77(3) . ? S16 Ag16 2.413(8) 6_5:4 ? S16 Ag10 2.532(8) 6_5:4 ? F1 C100 1.249(10) . ? F2 C100 1.249(10) . ? F3 C100 1.251(10) . ? O22 C96 1.218(10) . ? O23 C96 1.219(10) . ? C96 C100 1.57(3) . ? C108 C107 1.546(10) . ? C107 C110 1.546(10) . ? C107 C109 1.547(10) . ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag S18 Ag1 S12 161.9(4) . . ? S18 Ag1 O15 120.1(4) . . ? S12 Ag1 O15 77.8(4) . . ? S18 Ag1 Ag20 131.7(3) . . ? S12 Ag1 Ag20 48.6(3) . . ? O15 Ag1 Ag20 80.1(3) . . ? S18 Ag1 Ag30 50.1(3) . . ? S12 Ag1 Ag30 145.0(3) . . ? O15 Ag1 Ag30 73.0(3) . . ? Ag20 Ag1 Ag30 140.02(13) . . ? S2 Ag2 S1 158.3(3) . . ? S2 Ag2 Ag11 137.8(2) . . ? S1 Ag2 Ag11 47.7(2) . . ? S2 Ag2 Ag5 127.7(2) . . ? S1 Ag2 Ag5 73.4(2) . . ? Ag11 Ag2 Ag5 69.85(8) . . ? S26 Ag3 S7 176.1(4) . . ? S26 Ag3 O20 101.2(5) . . ? S7 Ag3 O20 81.9(5) . . ? S26 Ag3 Ag32 131.7(3) . . ? S7 Ag3 Ag32 46.5(3) . . ? O20 Ag3 Ag32 76.2(4) . . ? S5 Ag4 S6 164.2(3) . . ? S5 Ag4 O2 99.3(4) . . ? S6 Ag4 O2 96.2(4) . . ? S5 Ag4 Ag21 128.7(2) . . ? S6 Ag4 Ag21 47.9(2) . . ? O2 Ag4 Ag21 90.6(3) . . ? S5 Ag4 Ag18 45.8(2) . . ? S6 Ag4 Ag18 138.8(2) . . ? O2 Ag4 Ag18 72.9(3) . . ? Ag21 Ag4 Ag18 91.73(10) . . ? S8 Ag5 S9 164.8(3) . . ? S8 Ag5 Ag17 47.44(18) . . ? S9 Ag5 Ag17 140.9(2) . . ? S8 Ag5 Ag2 66.15(19) . . ? S9 Ag5 Ag2 114.6(2) . . ? Ag17 Ag5 Ag2 101.16(9) . . ? S20 Ag6 S24 167.9(3) . . ? S20 Ag6 Ag33 129.6(2) . . ? S24 Ag6 Ag33 51.2(2) . . ? S4 Ag7 O10 118.7(4) . . ? S4 Ag7 S19 157.7(3) . . ? O10 Ag7 S19 81.3(4) . . ? S4 Ag7 Ag16 45.9(2) . . ? O10 Ag7 Ag16 115.4(4) . . ? S19 Ag7 Ag16 137.3(2) . . ? S4 Ag7 Ag8 123.6(2) . . ? O10 Ag7 Ag8 81.1(4) . . ? S19 Ag7 Ag8 45.4(2) . . ? Ag16 Ag7 Ag8 162.89(10) . . ? S19 Ag8 S22 174.9(3) . . ? S19 Ag8 Ag27 119.1(2) . . ? S22 Ag8 Ag27 56.3(2) . . ? S19 Ag8 Ag28 134.7(2) . . ? S22 Ag8 Ag28 50.2(2) . . ? Ag27 Ag8 Ag28 97.45(12) . . ? S19 Ag8 Ag12 47.8(2) . . ? S22 Ag8 Ag12 130.2(3) . . ? Ag27 Ag8 Ag12 82.23(11) . . ? Ag28 Ag8 Ag12 121.26(11) . . ? S19 Ag8 Ag7 46.9(2) . . ? S22 Ag8 Ag7 137.9(3) . . ? Ag27 Ag8 Ag7 165.20(13) . . ? Ag28 Ag8 Ag7 92.96(10) . . ? Ag12 Ag8 Ag7 83.38(9) . . ? S21 Ag9 S20 148.1(3) . . ? S21 Ag9 O11 91.6(4) . . ? S20 Ag9 O11 94.9(4) . . ? S21 Ag9 S11 105.7(3) . . ? S20 Ag9 S11 105.7(3) . . ? O11 Ag9 S11 88.0(4) . . ? S5 Ag10 S16 131.7(3) . 6_4:4 ? S5 Ag10 S12 117.4(3) . . ? S16 Ag10 S12 110.2(3) 6_4:4 . ? S5 Ag10 Ag16 141.2(2) . . ? S16 Ag10 Ag16 49.13(18) 6_4:4 . ? S12 Ag10 Ag16 84.3(2) . . ? S25 Ag11 S1 172.6(3) . . ? S25 Ag11 Ag13 61.8(2) . . ? S1 Ag11 Ag13 118.9(2) . . ? S25 Ag11 Ag33 49.8(2) . . ? S1 Ag11 Ag33 134.7(2) . . ? Ag13 Ag11 Ag33 98.30(10) . . ? S25 Ag11 Ag2 138.8(2) . . ? S1 Ag11 Ag2 48.0(2) . . ? Ag13 Ag11 Ag2 121.73(11) . . ? Ag33 Ag11 Ag2 91.57(10) . . ? S19 Ag12 S11 164.3(3) . . ? S19 Ag12 Ag22 130.7(2) . . ? S11 Ag12 Ag22 50.4(2) . . ? S19 Ag12 Ag8 47.5(2) . . ? S11 Ag12 Ag8 135.8(2) . . ? Ag22 Ag12 Ag8 167.38(13) . . ? S9 Ag13 S17 139.1(3) . . ? S9 Ag13 S25 129.2(3) . . ? S17 Ag13 S25 91.6(3) . . ? S9 Ag13 Ag11 79.82(19) . . ? S17 Ag13 Ag11 140.6(3) . . ? S25 Ag13 Ag11 49.46(19) . . ? S10 Ag14 S15 158.1(3) . . ? S16 Ag15 S9 135.4(3) . . ? S16 Ag15 S1 131.1(3) . . ? S9 Ag15 S1 93.5(3) . . ? S4 Ag16 S16 168.3(3) . 6_4:4 ? S4 Ag16 Ag10 136.0(2) . . ? S16 Ag16 Ag10 52.49(19) 6_4:4 . ? S4 Ag16 Ag7 46.8(2) . . ? S16 Ag16 Ag7 129.8(2) 6_4:4 . ? Ag10 Ag16 Ag7 101.75(9) . . ? S10 Ag17 S8 169.6(3) . . ? S10 Ag17 Ag5 126.2(2) . . ? S8 Ag17 Ag5 48.34(19) . . ? S5 Ag18 S13 160.7(4) . . ? S5 Ag18 O15 86.4(4) . . ? S13 Ag18 O15 112.9(4) . . ? S5 Ag18 Ag23 124.5(2) . . ? S13 Ag18 Ag23 47.3(3) . . ? O15 Ag18 Ag23 120.4(3) . . ? S5 Ag18 Ag4 45.4(2) . . ? S13 Ag18 Ag4 134.0(3) . . ? O15 Ag18 Ag4 84.1(3) . . ? Ag23 Ag18 Ag4 86.85(10) . . ? S2 Ag19 S7 141.8(3) . . ? S2 Ag19 O20 87.6(5) . . ? S7 Ag19 O20 79.2(5) . . ? S2 Ag19 S8 100.4(3) . . ? S7 Ag19 S8 117.5(3) . . ? O20 Ag19 S8 117.6(5) . . ? S26 Ag20 S12 167.7(4) . . ? S26 Ag20 Ag1 133.2(3) . . ? S12 Ag20 Ag1 47.4(3) . . ? S14 Ag21 S6 171.9(4) . . ? S14 Ag21 O9 106.6(5) . . ? S6 Ag21 O9 81.2(4) . . ? S14 Ag21 Ag4 131.2(3) . . ? S6 Ag21 Ag4 47.7(2) . . ? O9 Ag21 Ag4 78.1(4) . . ? S14 Ag21 Ag23 46.7(3) . . ? S6 Ag21 Ag23 135.2(3) . . ? O9 Ag21 Ag23 80.9(4) . . ? Ag4 Ag21 Ag23 88.48(11) . . ? S14 Ag21 Ag34 71.6(3) . . ? S6 Ag21 Ag34 115.7(3) . . ? O9 Ag21 Ag34 51.5(4) . . ? Ag4 Ag21 Ag34 129.60(10) . . ? Ag23 Ag21 Ag34 82.99(10) . . ? S14 Ag21 Ag22 139.4(3) . . ? S6 Ag21 Ag22 47.3(2) . . ? O9 Ag21 Ag22 50.6(4) . . ? Ag4 Ag21 Ag22 81.59(11) . . ? Ag23 Ag21 Ag22 131.50(11) . . ? Ag34 Ag21 Ag22 68.40(9) . . ? S11 Ag22 S6 140.3(3) . . ? S11 Ag22 S23 102.0(3) . . ? S6 Ag22 S23 109.8(3) . . ? S11 Ag22 Ag12 48.7(2) . . ? S6 Ag22 Ag12 101.0(3) . . ? S23 Ag22 Ag12 149.0(2) . . ? S11 Ag22 Ag21 174.3(2) . . ? S6 Ag22 Ag21 45.3(2) . . ? S23 Ag22 Ag21 72.9(2) . . ? Ag12 Ag22 Ag21 135.76(14) . . ? S14 Ag23 S13 166.4(4) . . ? S14 Ag23 Ag18 134.1(3) . . ? S13 Ag23 Ag18 48.4(3) . . ? S14 Ag23 Ag21 45.5(3) . . ? S13 Ag23 Ag21 141.2(3) . . ? Ag18 Ag23 Ag21 92.93(11) . . ? S17 Ag24 S15 162.6(4) . . ? S17 Ag24 Ag34 130.4(3) . . ? S15 Ag24 Ag34 50.7(2) . . ? S2 Ag25 S3 153.1(3) . . ? S2 Ag25 O3 122.8(4) . . ? S3 Ag25 O3 80.4(4) . . ? S3 Ag26 S4 137.2(3) . . ? S3 Ag26 S26 117.7(3) . . ? S4 Ag26 S26 100.6(3) . . ? O23 Ag27 S20 130.5(8) . . ? O23 Ag27 S22 119.4(8) . . ? S20 Ag27 S22 110.0(3) . . ? O23 Ag27 Ag8 98.9(7) . . ? S20 Ag27 Ag8 115.3(2) . . ? S22 Ag27 Ag8 50.0(2) . . ? S3 Ag28 S22 156.2(4) . . ? S3 Ag28 Ag8 125.1(3) . . ? S22 Ag28 Ag8 48.6(2) . . ? S21 Ag29 S23 175.9(4) . . ? S21 Ag29 O7 95.7(5) . . ? S23 Ag29 O7 87.5(5) . . ? S21 Ag29 Ag31 46.6(3) . . ? S23 Ag29 Ag31 133.8(3) . . ? O7 Ag29 Ag31 63.0(4) . . ? S13 Ag30 S10 112.0(3) . . ? S13 Ag30 S18 136.2(4) . . ? S10 Ag30 S18 108.2(3) . . ? S13 Ag30 Ag1 108.6(3) . . ? S10 Ag30 Ag1 135.0(2) . . ? S18 Ag30 Ag1 45.9(3) . . ? S21 Ag31 S17 158.8(4) . . ? S21 Ag31 Ag29 47.3(3) . . ? S17 Ag31 Ag29 116.9(3) . . ? S7 Ag32 S18 173.1(4) . . ? S7 Ag32 Ag3 47.2(3) . . ? S18 Ag32 Ag3 133.1(3) . . ? S25 Ag33 S24 167.6(3) . . ? S25 Ag33 Ag6 130.2(2) . . ? S24 Ag33 Ag6 51.3(2) . . ? S25 Ag33 Ag11 49.2(2) . . ? S24 Ag33 Ag11 127.7(2) . . ? Ag6 Ag33 Ag11 174.03(12) . . ? S23 Ag34 S15 170.0(4) . . ? S23 Ag34 Ag24 124.4(3) . . ? S15 Ag34 Ag24 50.4(2) . . ? S23 Ag34 Ag21 81.2(3) . . ? S15 Ag34 Ag21 107.4(3) . . ? Ag24 Ag34 Ag21 146.25(11) . . ? O18 W1 O3 107.3(6) . . ? O18 W1 O10 100.7(7) . . ? O3 W1 O10 98.9(7) . . ? O18 W1 O5 100.5(6) . . ? O3 W1 O5 85.4(6) . . ? O10 W1 O5 156.0(6) . . ? O18 W1 O4 97.5(6) . . ? O3 W1 O4 150.2(6) . . ? O10 W1 O4 92.2(6) . . ? O5 W1 O4 73.9(5) . . ? O18 W1 O1 172.9(6) . . ? O3 W1 O1 78.2(6) . . ? O10 W1 O1 73.7(6) . . ? O5 W1 O1 84.2(5) . . ? O4 W1 O1 78.5(5) . . ? O18 W1 W2 93.8(5) . . ? O3 W1 W2 124.6(5) . . ? O10 W1 W2 127.3(5) . . ? O5 W1 W2 39.8(4) . . ? O4 W1 W2 35.4(4) . . ? O1 W1 W2 86.4(3) . . ? O11 W2 O7 100.6(8) . . ? O11 W2 O6 102.8(6) . . ? O7 W2 O6 100.8(7) . . ? O11 W2 O4 101.8(6) . . ? O7 W2 O4 102.4(7) . . ? O6 W2 O4 142.2(6) . . ? O11 W2 O5 95.7(6) . . ? O7 W2 O5 163.7(7) . . ? O6 W2 O5 75.8(5) . . ? O4 W2 O5 73.6(5) . . ? O11 W2 O8 168.9(6) . . ? O7 W2 O8 90.4(7) . . ? O6 W2 O8 73.2(5) . . ? O4 W2 O8 77.2(5) . . ? O5 W2 O8 73.4(5) . . ? O11 W2 W4 121.1(5) . . ? O7 W2 W4 124.7(6) . . ? O6 W2 W4 39.7(4) . . ? O4 W2 W4 102.6(4) . . ? O5 W2 W4 44.0(3) . . ? O8 W2 W4 49.3(3) . . ? O11 W2 W1 93.6(5) . . ? O7 W2 W1 140.2(6) . . ? O6 W2 W1 112.1(4) . . ? O4 W2 W1 38.0(4) . . ? O5 W2 W1 36.8(3) . . ? O8 W2 W1 78.8(3) . . ? W4 W2 W1 75.54(3) . . ? O16 W3 O9 103.0(7) . . ? O16 W3 O8 100.2(6) . . ? O9 W3 O8 101.8(7) . . ? O16 W3 O2 98.9(6) . . ? O9 W3 O2 93.7(7) . . ? O8 W3 O2 151.9(6) . . ? O16 W3 O1 99.6(6) . . ? O9 W3 O1 155.6(6) . . ? O8 W3 O1 82.9(5) . . ? O2 W3 O1 73.7(6) . . ? O16 W3 O4 171.6(6) . . ? O9 W3 O4 84.3(6) . . ? O8 W3 O4 74.0(5) . . ? O2 W3 O4 84.6(5) . . ? O1 W3 O4 73.9(5) . . ? O16 W3 W6 92.0(4) . . ? O9 W3 W6 128.5(5) . . ? O8 W3 W6 123.8(4) . . ? O2 W3 W6 34.9(4) . . ? O1 W3 W6 40.9(4) . . ? O4 W3 W6 86.5(3) . . ? O13 W4 O12 103.7(7) . . ? O13 W4 O17 98.4(7) . . ? O12 W4 O17 99.9(6) . . ? O13 W4 O6 95.1(6) . . ? O12 W4 O6 94.8(6) . . ? O17 W4 O6 157.0(6) . . ? O13 W4 O5 157.0(6) . . ? O12 W4 O5 98.0(6) . . ? O17 W4 O5 85.2(5) . . ? O6 W4 O5 75.3(5) . . ? O13 W4 O8 84.0(6) . . ? O12 W4 O8 165.5(6) . . ? O17 W4 O8 90.9(5) . . ? O6 W4 O8 72.1(5) . . ? O5 W4 O8 73.2(5) . . ? O13 W4 W2 116.6(5) . . ? O12 W4 W2 116.9(5) . . ? O17 W4 W2 118.2(4) . . ? O6 W4 W2 38.8(4) . . ? O5 W4 W2 44.3(3) . . ? O8 W4 W2 48.8(3) . . ? O19 W5 O20 100.7(8) . . ? O19 W5 O17 95.0(7) . . ? O20 W5 O17 99.2(7) . . ? O19 W5 O14 97.1(7) . . ? O20 W5 O14 100.3(7) . . ? O17 W5 O14 154.7(6) . . ? O19 W5 O1 100.9(6) . . ? O20 W5 O1 158.2(7) . . ? O17 W5 O1 82.3(5) . . ? O14 W5 O1 73.7(6) . . ? O19 W5 O3 176.0(6) . . ? O20 W5 O3 82.5(7) . . ? O17 W5 O3 86.9(6) . . ? O14 W5 O3 79.9(6) . . ? O1 W5 O3 75.9(5) . . ? O19 W5 W6 91.7(5) . . ? O20 W5 W6 134.8(6) . . ? O17 W5 W6 123.1(4) . . ? O14 W5 W6 34.7(4) . . ? O1 W5 W6 41.0(4) . . ? O3 W5 W6 84.4(4) . . ? O21 W6 O15 104.2(7) . . ? O21 W6 O14 103.5(7) . . ? O15 W6 O14 93.1(7) . . ? O21 W6 O2 103.6(7) . . ? O15 W6 O2 94.6(6) . . ? O14 W6 O2 149.0(6) . . ? O21 W6 O1 157.4(7) . . ? O15 W6 O1 98.4(6) . . ? O14 W6 O1 74.5(6) . . ? O2 W6 O1 74.7(6) . . ? O21 W6 O10 85.7(7) . . ? O15 W6 O10 170.1(6) . . ? O14 W6 O10 85.1(6) . . ? O2 W6 O10 82.3(6) . . ? O1 W6 O10 71.7(5) . . ? O21 W6 W5 139.3(6) . . ? O15 W6 W5 87.5(5) . . ? O14 W6 W5 36.2(5) . . ? O2 W6 W5 114.3(4) . . ? O1 W6 W5 40.4(4) . . ? O10 W6 W5 85.3(4) . . ? O21 W6 W3 139.3(6) . . ? O15 W6 W3 88.2(5) . . ? O14 W6 W3 114.6(5) . . ? O2 W6 W3 36.0(4) . . ? O1 W6 W3 40.9(4) . . ? O10 W6 W3 83.7(4) . . ? W5 W6 W3 78.64(3) . . ? C89 C1 C58 105.8(9) . . ? C89 C1 C2 105.2(9) . . ? C58 C1 C2 105.1(9) . . ? C89 C1 S4 116.0(18) . . ? C58 C1 S4 111(2) . . ? C2 C1 S4 112.7(19) . . ? C4 C3 C34 106(3) . . ? C4 C3 C5 111(3) . . ? C34 C3 C5 114(3) . . ? C4 C3 S19 111(3) . . ? C34 C3 S19 107(3) . . ? C5 C3 S19 108(2) . . ? C59 C6 C49 101(3) . . ? C59 C6 C7 113(3) . . ? C49 C6 C7 110(3) . . ? C59 C6 S5 110(3) . . ? C49 C6 S5 112(2) . . ? C7 C6 S5 110(3) . . ? C9 C8 C43 102(3) . . ? C9 C8 C44 121(3) . . ? C43 C8 C44 108(3) . . ? C9 C8 S11 109(2) . . ? C43 C8 S11 110(3) . . ? C44 C8 S11 107(3) . . ? C11 C10 C90 101(4) . . ? C11 C10 C87 116(4) . . ? C90 C10 C87 125(4) . . ? C11 C10 S23 108(3) . . ? C90 C10 S23 103(3) . . ? C87 C10 S23 102(3) . . ? C15 C12 C13 113(3) . . ? C15 C12 C14 110(3) . . ? C13 C12 C14 112(3) . . ? C15 C12 S9 109(3) . . ? C13 C12 S9 109(2) . . ? C14 C12 S9 104(3) . . ? C18 C16 C35 117(3) . . ? C18 C16 C17 102(3) . . ? C35 C16 C17 114(3) . . ? C18 C16 S16 105(2) . . ? C35 C16 S16 110(2) . . ? C17 C16 S16 108(2) . . ? C67 C19 C20 111(3) . . ? C67 C19 C23 116(3) . . ? C20 C19 C23 111(3) . . ? C67 C19 S10 107(2) . . ? C20 C19 S10 103(2) . . ? C23 C19 S10 108(2) . . ? C66 C21 C22 110(4) . . ? C66 C21 C93 114(4) . . ? C22 C21 C93 100(3) . . ? C66 C21 S8 107(3) . . ? C22 C21 S8 111(3) . . ? C93 C21 S8 114(3) . . ? C51 C24 C50 117(4) . . ? C51 C24 C25 104(3) . . ? C50 C24 C25 105(3) . . ? C51 C24 S2 111(3) . . ? C50 C24 S2 109(3) . . ? C25 C24 S2 110(2) . . ? C33 C26 C56 127(4) . . ? C33 C26 C57 111(4) . . ? C56 C26 C57 110(4) . . ? C33 C26 S1 106(3) . . ? C56 C26 S1 96(3) . . ? C57 C26 S1 102(3) . . ? C28 C27 C29 111(3) . . ? C28 C27 C30 119(3) . . ? C29 C27 C30 111(3) . . ? C28 C27 S20 106(3) . . ? C29 C27 S20 103(2) . . ? C30 C27 S20 106(2) . . ? C82 C31 C64 124(4) . . ? C82 C31 C63 116(4) . . ? C64 C31 C63 92(3) . . ? C82 C31 S24 101(3) . . ? C64 C31 S24 109(3) . . ? C63 C31 S24 114(3) . . ? C72 C32 C94 105.3(9) . . ? C72 C32 C106 105.0(9) . . ? C94 C32 C106 104.2(9) . . ? C72 C32 S25 110(3) . . ? C94 C32 S25 110(3) . . ? C106 C32 S25 121(4) . . ? C38 C36 C37 105.6(9) . . ? C38 C36 C39 105.7(9) . . ? C37 C36 C39 105.2(9) . . ? C38 C36 S18 111(3) . . ? C37 C36 S18 119(3) . . ? C39 C36 S18 110(3) . . ? C41 C40 C42 122(4) . . ? C41 C40 C69 98(4) . . ? C42 C40 C69 111(4) . . ? C41 C40 S6 112(3) . . ? C42 C40 S6 113(3) . . ? C69 C40 S6 96(3) . . ? C46 C45 C65 123(4) . . ? C46 C45 C47 112(3) . . ? C65 C45 C47 105(3) . . ? C46 C45 S12 108(3) . . ? C65 C45 S12 102(3) . . ? C47 C45 S12 106(2) . . ? C62 C54 C55 112(5) . . ? C62 C54 C76 99(4) . . ? C55 C54 C76 117(4) . . ? C62 C54 S3 110(4) . . ? C55 C54 S3 114(4) . . ? C76 C54 S3 104(3) . . ? C102 C60 C61 105.5(9) . . ? C102 C60 C103 105.2(9) . . ? C61 C60 C103 105.2(9) . . ? C102 C60 S21 116(3) . . ? C61 C60 S21 118(3) . . ? C103 C60 S21 105(4) . . ? C53 C70 C77 105.7(9) . . ? C53 C70 C52 105.6(9) . . ? C77 C70 C52 105.2(9) . . ? C53 C70 S22 108(3) . . ? C77 C70 S22 114(3) . . ? C52 C70 S22 117(3) . . ? C75 C73 C88 124(5) . . ? C75 C73 C74 115(5) . . ? C88 C73 C74 115(4) . . ? C75 C73 S26 111(5) . . ? C88 C73 S26 87(5) . . ? C74 C73 S26 94(4) . . ? C92 C78 C79 112(4) . . ? C92 C78 C80 107(3) . . ? C79 C78 C80 123(4) . . ? C92 C78 S15 99(3) . . ? C79 C78 S15 108(3) . . ? C80 C78 S15 104(3) . . ? C84 C81 C83 122(4) . . ? C84 C81 C91 116(4) . . ? C83 C81 C91 113(4) . . ? C84 C81 S17 95(3) . . ? C83 C81 S17 103(3) . . ? C91 C81 S17 101(3) . . ? C104 C97 C98 105.5(9) . . ? C104 C97 C105 105.7(9) . . ? C98 C97 C105 105.5(9) . . ? C104 C97 S13 108(3) . . ? C98 C97 S13 106(3) . . ? C105 C97 S13 125(4) . . ? C95 C99 C101 104.6(9) . . ? C95 C99 C48 104.7(9) . . ? C101 C99 C48 105.2(9) . . ? C95 C99 S7 113(3) . . ? C101 C99 S7 116(3) . . ? C48 C99 S7 112(3) . . ? W5 O1 W3 148.6(7) . . ? W5 O1 W6 98.6(5) . . ? W3 O1 W6 98.2(5) . . ? W5 O1 W1 97.2(5) . . ? W3 O1 W1 105.8(5) . . ? W6 O1 W1 99.8(5) . . ? W6 O2 W3 109.1(7) . . ? W6 O2 Ag4 119.7(7) . . ? W3 O2 Ag4 123.1(7) . . ? W1 O3 W5 108.5(7) . . ? W1 O3 Ag25 138.4(8) . . ? W5 O3 Ag25 108.0(6) . . ? W2 O4 W1 106.7(6) . . ? W2 O4 W3 96.9(5) . . ? W1 O4 W3 101.7(5) . . ? W1 O5 W4 138.9(7) . . ? W1 O5 W2 103.3(6) . . ? W4 O5 W2 91.7(5) . . ? W2 O6 W4 101.5(6) . . ? W2 O7 Ag29 139.3(9) . . ? W3 O8 W2 105.5(6) . . ? W3 O8 W4 142.0(7) . . ? W2 O8 W4 81.9(4) . . ? W3 O9 Ag21 132.4(8) . . ? W1 O10 W6 114.0(7) . . ? W1 O10 Ag7 138.8(8) . . ? W6 O10 Ag7 102.0(6) . . ? W2 O11 Ag9 135.2(8) . . ? W6 O14 W5 109.1(7) . . ? W6 O15 Ag18 127.6(7) . . ? W6 O15 Ag1 132.8(7) . . ? Ag18 O15 Ag1 98.9(5) . . ? W4 O17 W5 148.5(8) . . ? W5 O20 Ag19 124.2(9) . . ? W5 O20 Ag3 124.7(9) . . ? Ag19 O20 Ag3 91.3(6) . . ? C26 S1 Ag11 110.8(14) . . ? C26 S1 Ag2 110.7(13) . . ? Ag11 S1 Ag2 84.2(3) . . ? C26 S1 Ag15 114.0(14) . . ? Ag11 S1 Ag15 100.5(3) . . ? Ag2 S1 Ag15 129.6(4) . . ? C24 S2 Ag2 111.2(12) . . ? C24 S2 Ag25 116.8(12) . . ? Ag2 S2 Ag25 122.7(4) . . ? C24 S2 Ag19 104.4(12) . . ? Ag2 S2 Ag19 94.2(3) . . ? Ag25 S2 Ag19 102.2(3) . . ? C54 S3 Ag28 111.4(15) . . ? C54 S3 Ag26 111.0(15) . . ? Ag28 S3 Ag26 112.4(4) . . ? C54 S3 Ag25 111.4(15) . . ? Ag28 S3 Ag25 101.1(3) . . ? Ag26 S3 Ag25 109.2(4) . . ? C1 S4 Ag16 112.7(9) . . ? C1 S4 Ag7 107.1(9) . . ? Ag16 S4 Ag7 87.3(3) . . ? C1 S4 Ag26 115.1(9) . . ? Ag16 S4 Ag26 130.9(4) . . ? Ag7 S4 Ag26 89.5(3) . . ? C6 S5 Ag4 113.7(12) . . ? C6 S5 Ag18 111.3(12) . . ? Ag4 S5 Ag18 88.8(3) . . ? C6 S5 Ag10 112.0(12) . . ? Ag4 S5 Ag10 119.0(4) . . ? Ag18 S5 Ag10 109.7(3) . . ? C40 S6 Ag4 114.4(14) . . ? C40 S6 Ag21 102.4(14) . . ? Ag4 S6 Ag21 84.4(3) . . ? C40 S6 Ag22 121.2(14) . . ? Ag4 S6 Ag22 124.3(4) . . ? Ag21 S6 Ag22 87.4(3) . . ? C99 S7 Ag32 116.0(13) . . ? C99 S7 Ag3 112.4(13) . . ? Ag32 S7 Ag3 86.3(4) . . ? C99 S7 Ag19 130.5(13) . . ? Ag32 S7 Ag19 105.7(4) . . ? Ag3 S7 Ag19 95.0(4) . . ? C21 S8 Ag17 110.3(10) . . ? C21 S8 Ag5 107.3(10) . . ? Ag17 S8 Ag5 84.2(3) . . ? C21 S8 Ag19 110.7(10) . . ? Ag17 S8 Ag19 98.6(3) . . ? Ag5 S8 Ag19 138.0(3) . . ? C12 S9 Ag5 108.1(12) . . ? C12 S9 Ag13 109.9(12) . . ? Ag5 S9 Ag13 103.5(3) . . ? C12 S9 Ag15 114.2(12) . . ? Ag5 S9 Ag15 89.9(3) . . ? Ag13 S9 Ag15 126.8(3) . . ? C19 S10 Ag17 107.8(9) . . ? C19 S10 Ag14 112.7(10) . . ? Ag17 S10 Ag14 103.8(3) . . ? C19 S10 Ag30 109.7(9) . . ? Ag17 S10 Ag30 118.4(3) . . ? Ag14 S10 Ag30 104.4(3) . . ? C8 S11 Ag12 110.3(11) . . ? C8 S11 Ag22 109.4(11) . . ? Ag12 S11 Ag22 80.9(3) . . ? C8 S11 Ag9 105.6(11) . . ? Ag12 S11 Ag9 111.8(3) . . ? Ag22 S11 Ag9 135.3(3) . . ? C45 S12 Ag1 112.1(12) . . ? C45 S12 Ag20 106.5(12) . . ? Ag1 S12 Ag20 84.0(3) . . ? C45 S12 Ag10 112.8(12) . . ? Ag1 S12 Ag10 121.8(4) . . ? Ag20 S12 Ag10 115.6(4) . . ? C97 S13 Ag23 123.4(15) . . ? C97 S13 Ag18 103.0(14) . . ? Ag23 S13 Ag18 84.3(4) . . ? C97 S13 Ag30 111.4(14) . . ? Ag23 S13 Ag30 124.6(5) . . ? Ag18 S13 Ag30 91.7(4) . . ? C107 S14 Ag21 105.8(10) . . ? C107 S14 Ag23 112.2(14) . . ? Ag21 S14 Ag23 87.8(4) . . ? C78 S15 Ag24 106.3(14) . . ? C78 S15 Ag34 113.8(14) . . ? Ag24 S15 Ag34 78.9(3) . . ? C78 S15 Ag14 116.0(14) . . ? Ag24 S15 Ag14 90.5(3) . . ? Ag34 S15 Ag14 130.1(4) . . ? C16 S16 Ag16 105.6(9) . 6_5:4 ? C16 S16 Ag15 107.7(9) . . ? Ag16 S16 Ag15 117.8(3) 6_5:4 . ? C16 S16 Ag10 116.1(9) . 6_5:4 ? Ag16 S16 Ag10 78.4(2) 6_5:4 6_5:4 ? Ag15 S16 Ag10 126.7(3) . 6_5:4 ? C81 S17 Ag31 109.7(12) . . ? C81 S17 Ag24 116.0(13) . . ? Ag31 S17 Ag24 99.6(4) . . ? C81 S17 Ag13 120.4(13) . . ? Ag31 S17 Ag13 107.9(4) . . ? Ag24 S17 Ag13 100.9(4) . . ? C36 S18 Ag32 113.9(15) . . ? C36 S18 Ag1 107.0(15) . . ? Ag32 S18 Ag1 94.1(4) . . ? C36 S18 Ag30 128.9(14) . . ? Ag32 S18 Ag30 114.8(5) . . ? Ag1 S18 Ag30 84.1(4) . . ? C3 S19 Ag8 111.3(11) . . ? C3 S19 Ag12 115.3(12) . . ? Ag8 S19 Ag12 84.7(3) . . ? C3 S19 Ag7 114.5(12) . . ? Ag8 S19 Ag7 87.6(3) . . ? Ag12 S19 Ag7 128.9(4) . . ? C27 S20 Ag6 112.7(10) . . ? C27 S20 Ag27 106.8(10) . . ? Ag6 S20 Ag27 93.3(3) . . ? C27 S20 Ag9 114.4(10) . . ? Ag6 S20 Ag9 97.2(3) . . ? Ag27 S20 Ag9 129.0(4) . . ? C60 S21 Ag31 115.5(14) . . ? C60 S21 Ag29 115.5(14) . . ? Ag31 S21 Ag29 86.0(4) . . ? C60 S21 Ag9 126.6(14) . . ? Ag31 S21 Ag9 110.9(4) . . ? Ag29 S21 Ag9 92.2(4) . . ? C70 S22 Ag8 106.7(11) . . ? C70 S22 Ag28 123.1(12) . . ? Ag8 S22 Ag28 81.2(3) . . ? C70 S22 Ag27 102.6(12) . . ? Ag8 S22 Ag27 73.7(3) . . ? Ag28 S22 Ag27 132.7(4) . . ? C10 S23 Ag34 114.7(13) . . ? C10 S23 Ag29 110.8(13) . . ? Ag34 S23 Ag29 98.5(4) . . ? C10 S23 Ag22 148.7(13) . . ? Ag34 S23 Ag22 89.2(3) . . ? Ag29 S23 Ag22 83.5(3) . . ? C31 S24 Ag33 109.8(11) . . ? C31 S24 Ag6 108.5(11) . . ? Ag33 S24 Ag6 77.5(3) . . ? C32 S25 Ag11 113.5(12) . . ? C32 S25 Ag33 117.2(13) . . ? Ag11 S25 Ag33 81.0(3) . . ? C32 S25 Ag13 118.0(13) . . ? Ag11 S25 Ag13 68.7(2) . . ? Ag33 S25 Ag13 123.8(3) . . ? C73 S26 Ag3 108.7(19) . . ? C73 S26 Ag20 105.3(19) . . ? Ag3 S26 Ag20 94.9(4) . . ? C73 S26 Ag26 131.9(19) . . ? Ag3 S26 Ag26 115.0(4) . . ? Ag20 S26 Ag26 90.5(3) . . ? C96 O23 Ag27 107.0(15) . . ? O22 C96 O23 131.4(18) . . ? O22 C96 C100 114(2) . . ? O23 C96 C100 115(2) . . ? C108 C107 C110 105.0(9) . . ? C108 C107 C109 104.9(9) . . ? C110 C107 C109 104.8(9) . . ? C108 C107 S14 117(3) . . ? C110 C107 S14 104.4(19) . . ? C109 C107 S14 119(3) . . ? F2 C100 F1 104.4(11) . . ? F2 C100 F3 104.5(11) . . ? F1 C100 F3 105.0(11) . . ? F2 C100 C96 117(3) . . ? F1 C100 C96 114(2) . . ? F3 C100 C96 111(3) . . ? _diffrn_measured_fraction_theta_max 0.999 _diffrn_reflns_theta_full 25.00 _diffrn_measured_fraction_theta_full 0.999 _refine_diff_density_max 1.537 _refine_diff_density_min -1.137 _refine_diff_density_rms 0.202