# Supplementary Material (ESI) for Chemical Communications # This journal is (c) The Royal Society of Chemistry 2006 data_global _journal_name_full Chem.Commun. _journal_coden_Cambridge 0182 _publ_contact_author_name 'Prof Dominique Matt' _publ_contact_author_address ; Laboratoire de Chimie Inorganique Moleculaire Universite Louis Pasteur 1 rue Blaise Pascal Cedex Strasbourg F-67008 FRANCE ; _publ_contact_author_email DMATT@CHIMIE.U-STRASBG.FR loop_ _publ_author_name D.Matt D.Armspach F.Balegroune B.Bemmerad P.Clair L.Toupec # Attachment 'ad267_rev.cif' data_ad267 _database_code_depnum_ccdc_archive 'CCDC 273925' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C111 H181 Cl14 O54 Pd2 S4' _chemical_formula_weight 3216.90 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' O O 0.0106 0.0060 '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' Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Pd Pd -0.9988 1.0072 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting Triclinic _symmetry_space_group_name_H-M P1 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' _cell_length_a 14.5623(3) _cell_length_b 16.5684(3) _cell_length_c 17.4742(3) _cell_angle_alpha 99.0740(10) _cell_angle_beta 97.3390(10) _cell_angle_gamma 116.0200(10) _cell_volume 3648.03(12) _cell_formula_units_Z 1 _cell_measurement_temperature 120(1) _cell_measurement_reflns_used ? _cell_measurement_theta_min ? _cell_measurement_theta_max ? _exptl_crystal_description prism _exptl_crystal_colour colorless _exptl_crystal_size_max 0.38 _exptl_crystal_size_mid 0.25 _exptl_crystal_size_min 0.25 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.464 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1673 _exptl_absorpt_coefficient_mu 0.644 _exptl_absorpt_correction_type none _exptl_absorpt_correction_T_min ? _exptl_absorpt_correction_T_max ? _exptl_absorpt_process_details ? _exptl_special_details ; ? ; _diffrn_ambient_temperature 293(2) _diffrn_radiation_wavelength 0.71069 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type Nonius_KappaCCD _diffrn_measurement_method 'Area detector scans (see text)' _diffrn_detector_area_resol_mean 19.24 _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 29583 _diffrn_reflns_av_R_equivalents 0.049 _diffrn_reflns_av_sigmaI/netI 0.0491 _diffrn_reflns_limit_h_min -18 _diffrn_reflns_limit_h_max 17 _diffrn_reflns_limit_k_min -21 _diffrn_reflns_limit_k_max 21 _diffrn_reflns_limit_l_min -22 _diffrn_reflns_limit_l_max 22 _diffrn_reflns_theta_min 2.54 _diffrn_reflns_theta_max 27.00 _reflns_number_total 29583 _reflns_number_gt 25617 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Nonius (1999)' _computing_cell_refinement 'HKL Scalepack (Otwinowski & Minor 1997)' _computing_data_reduction 'HKL Denzo and Scalepack (Otwinowski & Minor 1997)' _computing_structure_solution 'SIR-97_(Altomare & al., 1998)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'PLATON_(Spek, 1998)' _computing_publication_material 'SHELXL-97 (Sheldrick, 1997)' _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 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^)+(0.1346P)^2^+6.7344P] 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 -0.06(2) _refine_ls_number_reflns 29583 _refine_ls_number_parameters 1666 _refine_ls_number_restraints 3 _refine_ls_R_factor_all 0.0812 _refine_ls_R_factor_gt 0.0686 _refine_ls_wR_factor_ref 0.2024 _refine_ls_wR_factor_gt 0.1862 _refine_ls_goodness_of_fit_ref 1.021 _refine_ls_restrained_S_all 1.021 _refine_ls_shift/su_max 3.632 _refine_ls_shift/su_mean 0.086 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 Pd1 Pd 0.15599(3) 0.19984(3) 0.35188(2) 0.02744(11) Uani 1 1 d . . . Pd2 Pd -0.11585(3) 0.16280(3) 0.55151(2) 0.02863(12) Uani 1 1 d . . . S1 S 0.01360(13) 0.11918(10) 0.24455(9) 0.0264(3) Uani 1 1 d . . . S2 S -0.25217(13) 0.07945(10) 0.43808(9) 0.0277(3) Uani 1 1 d . . . S3 S 0.02912(12) 0.25157(10) 0.65713(9) 0.0266(3) Uani 1 1 d . . . S4 S 0.28391(13) 0.27154(11) 0.47023(9) 0.0282(3) Uani 1 1 d . . . Cl1 Cl 0.24887(15) 0.30784(13) 0.28707(11) 0.0477(5) Uani 1 1 d . . . Cl2 Cl 0.06525(18) 0.08964(15) 0.41589(12) 0.0591(6) Uani 1 1 d . . . Cl3 Cl -0.15126(19) 0.03341(13) 0.59603(15) 0.0671(7) Uani 1 1 d . . . Cl4 Cl -0.06963(18) 0.29259(12) 0.50329(11) 0.0520(5) Uani 1 1 d . . . O1 O -0.3996(4) -0.2490(3) 0.2888(3) 0.0347(10) Uani 1 1 d . . . O2 O -0.6092(5) -0.3869(3) 0.2726(3) 0.0443(13) Uani 1 1 d . . . O3 O -0.7012(4) -0.2721(4) 0.2955(3) 0.0432(12) Uani 1 1 d . . . O5 O -0.4007(4) -0.1786(3) 0.4158(3) 0.0371(11) Uani 1 1 d . . . C1 C -0.4424(6) -0.2635(5) 0.3567(4) 0.0362(16) Uani 1 1 d . . . H1 H -0.4243 -0.3066 0.3792 0.043 Uiso 1 1 calc R . . C2 C -0.5610(6) -0.3053(5) 0.3345(4) 0.0407(16) Uani 1 1 d . . . H2 H -0.5890 -0.3193 0.3816 0.049 Uiso 1 1 calc R . . C3 C -0.5923(6) -0.2378(4) 0.3054(4) 0.0357(14) Uani 1 1 d . . . H3 H -0.5728 -0.2298 0.2544 0.043 Uiso 1 1 calc R . . C4 C -0.5370(6) -0.1440(4) 0.3661(4) 0.0325(14) Uani 1 1 d . . . H4 H -0.5653 -0.1496 0.4141 0.039 Uiso 1 1 calc R . . C5 C -0.4175(5) -0.1072(4) 0.3883(4) 0.0318(13) Uani 1 1 d . . . H5 H -0.3875 -0.0948 0.3417 0.038 Uiso 1 1 calc R . . C6 C -0.3545(6) -0.0222(4) 0.4609(4) 0.0321(14) Uani 1 1 d . . . H6A H -0.3221 -0.0407 0.5020 0.038 Uiso 1 1 calc R . . H6B H -0.4032 -0.0046 0.4823 0.038 Uiso 1 1 calc R . . C7 C -0.6143(8) -0.4655(5) 0.2980(6) 0.061(2) Uani 1 1 d . . . H7A H -0.6473 -0.5184 0.2537 0.091 Uiso 1 1 calc R . . H7B H -0.6543 -0.4765 0.3383 0.091 Uiso 1 1 calc R . . H7C H -0.5447 -0.4547 0.3193 0.091 Uiso 1 1 calc R . . C8 C -0.7548(7) -0.2828(7) 0.2181(5) 0.060(2) Uani 1 1 d . . . H8A H -0.8284 -0.3065 0.2165 0.090 Uiso 1 1 calc R . . H8B H -0.7442 -0.3252 0.1807 0.090 Uiso 1 1 calc R . . H8C H -0.7283 -0.2239 0.2046 0.090 Uiso 1 1 calc R . . O11 O -0.5651(4) -0.0849(3) 0.3261(3) 0.0335(10) Uani 1 1 d . . . O12 O -0.7332(4) -0.0550(3) 0.2671(3) 0.0409(11) Uani 1 1 d . . . O13 O -0.6280(5) 0.1436(4) 0.2730(3) 0.0452(13) Uani 1 1 d . . . O15 O -0.4906(4) 0.0546(3) 0.4197(2) 0.0321(9) Uani 1 1 d . . . C11 C -0.5854(6) -0.0221(5) 0.3742(4) 0.0336(14) Uani 1 1 d . . . H11 H -0.6264 -0.0532 0.4106 0.040 Uiso 1 1 calc R . . C12 C -0.6460(6) 0.0156(4) 0.3273(4) 0.0334(14) Uani 1 1 d . . . H12 H -0.6733 0.0454 0.3645 0.040 Uiso 1 1 calc R . . C13 C -0.5793(6) 0.0867(5) 0.2862(4) 0.0317(13) Uani 1 1 d . . . H13 H -0.5777 0.0546 0.2347 0.038 Uiso 1 1 calc R . . C14 C -0.4672(6) 0.1527(5) 0.3316(4) 0.0325(14) Uani 1 1 d . . . H14 H -0.4658 0.2018 0.3720 0.039 Uiso 1 1 calc R . . C15 C -0.4214(5) 0.0971(4) 0.3710(3) 0.0311(13) Uani 1 1 d . . . H15 H -0.4219 0.0492 0.3299 0.037 Uiso 1 1 calc R . . C16 C -0.3123(6) 0.1534(4) 0.4243(4) 0.0296(14) Uani 1 1 d . . . H16A H -0.3167 0.1824 0.4755 0.036 Uiso 1 1 calc R . . H16B H -0.2693 0.2019 0.4005 0.036 Uiso 1 1 calc R . . C17 C -0.8184(7) -0.1086(6) 0.2977(6) 0.057(2) Uani 1 1 d . . . H17A H -0.8742 -0.1544 0.2548 0.085 Uiso 1 1 calc R . . H17B H -0.8422 -0.0694 0.3256 0.085 Uiso 1 1 calc R . . H17C H -0.7970 -0.1386 0.3335 0.085 Uiso 1 1 calc R . . C18 C -0.6828(8) 0.1236(7) 0.1955(6) 0.054(2) Uani 1 1 d . . . H18A H -0.7130 0.1644 0.1918 0.081 Uiso 1 1 calc R . . H18B H -0.7374 0.0607 0.1808 0.081 Uiso 1 1 calc R . . H18C H -0.6357 0.1320 0.1602 0.081 Uiso 1 1 calc R . . O21 O -0.4092(4) 0.1915(3) 0.2746(3) 0.0349(10) Uani 1 1 d . . . O22 O -0.4629(4) 0.3096(4) 0.1994(3) 0.0374(11) Uani 1 1 d . . . O23 O -0.3324(5) 0.3248(4) 0.0876(3) 0.0429(13) Uani 1 1 d . . . O25 O -0.2345(4) 0.3098(3) 0.3139(3) 0.0339(10) Uani 1 1 d . . . O26 O -0.0280(5) 0.3924(5) 0.2871(4) 0.0569(15) Uani 1 1 d . . . C21 C -0.3415(6) 0.2880(5) 0.2940(4) 0.0324(14) Uani 1 1 d . . . H21 H -0.3588 0.3178 0.3389 0.039 Uiso 1 1 calc R . . C22 C -0.3581(6) 0.3256(4) 0.2220(4) 0.0322(13) Uani 1 1 d . . . H22 H -0.3114 0.3924 0.2352 0.039 Uiso 1 1 calc R . . C23 C -0.3320(6) 0.2808(5) 0.1516(4) 0.0321(13) Uani 1 1 d . . . H23 H -0.3835 0.2151 0.1337 0.039 Uiso 1 1 calc R . . C24 C -0.2227(5) 0.2902(4) 0.1742(4) 0.0292(13) Uani 1 1 d . . . H24 H -0.1710 0.3541 0.1778 0.035 Uiso 1 1 calc R . . C25 C -0.2021(6) 0.2660(5) 0.2535(4) 0.0373(15) Uani 1 1 d . . . H25 H -0.2420 0.1988 0.2461 0.045 Uiso 1 1 calc R . . C26 C -0.0891(7) 0.2949(7) 0.2837(4) 0.050(2) Uani 1 1 d . . . H26A H -0.0786 0.2839 0.3362 0.060 Uiso 1 1 calc R . . H26B H -0.0668 0.2590 0.2486 0.060 Uiso 1 1 calc R . . C27 C -0.4888(8) 0.3715(6) 0.2488(6) 0.053(2) Uani 1 1 d . . . H27A H -0.5607 0.3561 0.2298 0.079 Uiso 1 1 calc R . . H27B H -0.4444 0.4341 0.2469 0.079 Uiso 1 1 calc R . . H27C H -0.4786 0.3657 0.3027 0.079 Uiso 1 1 calc R . . C28 C -0.4261(10) 0.2850(14) 0.0317(7) 0.111(6) Uani 1 1 d . . . H28A H -0.4187 0.3189 -0.0088 0.166 Uiso 1 1 calc R . . H28B H -0.4803 0.2864 0.0571 0.166 Uiso 1 1 calc R . . H28C H -0.4444 0.2220 0.0082 0.166 Uiso 1 1 calc R . . C29 C 0.0789(8) 0.4178(10) 0.3008(7) 0.087(4) Uani 1 1 d . . . H29A H 0.1182 0.4824 0.3023 0.131 Uiso 1 1 calc R . . H29B H 0.0917 0.3820 0.2587 0.131 Uiso 1 1 calc R . . H29C H 0.1001 0.4066 0.3506 0.131 Uiso 1 1 calc R . . O31 O -0.2125(4) 0.2302(3) 0.1109(3) 0.0301(9) Uani 1 1 d . . . O32 O -0.2427(4) 0.2272(3) -0.0532(3) 0.0375(11) Uani 1 1 d . . . O33 O -0.1622(4) 0.1046(3) -0.1114(3) 0.0342(10) Uani 1 1 d . . . O35 O -0.0387(3) 0.2602(3) 0.1129(2) 0.0285(9) Uani 1 1 d . . . C31 C -0.1258(5) 0.2706(5) 0.0767(4) 0.0290(13) Uani 1 1 d . . . H31 H -0.1043 0.3368 0.0848 0.035 Uiso 1 1 calc R . . C32 C -0.1537(6) 0.2276(5) -0.0134(4) 0.0334(13) Uani 1 1 d . . . H32 H -0.0948 0.2649 -0.0355 0.040 Uiso 1 1 calc R . . C33 C -0.1687(5) 0.1298(4) -0.0307(4) 0.0308(13) Uani 1 1 d . . . H33 H -0.2376 0.0876 -0.0233 0.037 Uiso 1 1 calc R . . C34 C -0.0846(5) 0.1180(4) 0.0194(4) 0.0286(12) Uani 1 1 d . . . H34 H -0.0202 0.1441 -0.0003 0.034 Uiso 1 1 calc R . . C35 C -0.0610(5) 0.1653(4) 0.1087(3) 0.0271(12) Uani 1 1 d . . . H35 H -0.1223 0.1341 0.1308 0.032 Uiso 1 1 calc R . . C36 C 0.0369(5) 0.1751(4) 0.1617(4) 0.0264(12) Uani 1 1 d . . . H36A H 0.0848 0.2404 0.1829 0.032 Uiso 1 1 calc R . . H36B H 0.0712 0.1492 0.1291 0.032 Uiso 1 1 calc R . . C37 C -0.2229(8) 0.3150(7) -0.0703(5) 0.053(2) Uani 1 1 d . . . H37A H -0.2868 0.3105 -0.0982 0.080 Uiso 1 1 calc R . . H37B H -0.1719 0.3314 -0.1026 0.080 Uiso 1 1 calc R . . H37C H -0.1967 0.3617 -0.0215 0.080 Uiso 1 1 calc R . . C38 C -0.2614(7) 0.0455(7) -0.1644(5) 0.058(2) Uani 1 1 d . . . H38A H -0.2514 0.0314 -0.2171 0.087 Uiso 1 1 calc R . . H38B H -0.3042 0.0761 -0.1642 0.087 Uiso 1 1 calc R . . H38C H -0.2954 -0.0108 -0.1474 0.087 Uiso 1 1 calc R . . O41 O -0.1248(4) 0.0191(3) 0.0063(3) 0.0298(9) Uani 1 1 d . . . O42 O -0.1780(4) -0.1392(4) -0.1106(3) 0.0445(12) Uani 1 1 d . . . O43 O -0.1829(4) -0.2675(4) -0.0159(4) 0.0448(13) Uani 1 1 d . . . O45 O 0.0088(4) 0.0005(3) 0.0767(3) 0.0314(9) Uani 1 1 d . . . C41 C -0.0506(6) -0.0128(5) 0.0009(4) 0.0328(14) Uani 1 1 d . . . H41 H -0.0033 0.0207 -0.0312 0.039 Uiso 1 1 calc R . . C42 C -0.1050(6) -0.1158(5) -0.0383(4) 0.0375(15) Uani 1 1 d . . . H42 H -0.0508 -0.1324 -0.0508 0.045 Uiso 1 1 calc R . . C43 C -0.1614(6) -0.1756(5) 0.0144(4) 0.0382(15) Uani 1 1 d . . . H43 H -0.2281 -0.1745 0.0139 0.046 Uiso 1 1 calc R . . C44 C -0.1003(6) -0.1442(4) 0.1006(4) 0.0338(14) Uani 1 1 d . . . H44 H -0.0431 -0.1605 0.1049 0.041 Uiso 1 1 calc R . . C45 C -0.0567(5) -0.0396(4) 0.1293(4) 0.0293(12) Uani 1 1 d . . . H45 H -0.1150 -0.0248 0.1237 0.035 Uiso 1 1 calc R . . C46 C 0.0104(6) 0.0068(5) 0.2123(4) 0.0333(14) Uani 1 1 d . . . H46A H 0.0810 0.0156 0.2130 0.040 Uiso 1 1 calc R . . H46B H -0.0182 -0.0319 0.2483 0.040 Uiso 1 1 calc R . . C47 C -0.1338(8) -0.1013(6) -0.1734(5) 0.052(2) Uani 1 1 d . . . H47A H -0.1887 -0.1209 -0.2197 0.078 Uiso 1 1 calc R . . H47B H -0.0846 -0.1225 -0.1859 0.078 Uiso 1 1 calc R . . H47C H -0.0986 -0.0349 -0.1567 0.078 Uiso 1 1 calc R . . C48 C -0.2871(8) -0.3281(6) -0.0598(6) 0.059(2) Uani 1 1 d . . . H48A H -0.2942 -0.3887 -0.0785 0.089 Uiso 1 1 calc R . . H48B H -0.3022 -0.3051 -0.1043 0.089 Uiso 1 1 calc R . . H48C H -0.3352 -0.3313 -0.0261 0.089 Uiso 1 1 calc R . . O51 O -0.1743(4) -0.1920(3) 0.1470(3) 0.0378(10) Uani 1 1 d . . . O52 O -0.2652(7) -0.3866(4) 0.1014(4) 0.072(2) Uani 1 1 d . . . O55 O -0.1281(5) -0.1976(4) 0.2780(3) 0.0493(13) Uani 1 1 d . . . O53 O -0.4282(5) -0.4146(4) 0.1866(4) 0.0553(16) Uani 1 1 d . . . O56 O -0.1736(6) -0.2125(4) 0.4308(4) 0.0611(16) Uani 1 1 d . . . C51 C -0.1533(7) -0.2447(5) 0.1965(5) 0.0420(17) Uani 1 1 d . . . H51 H -0.0930 -0.2519 0.1845 0.050 Uiso 1 1 calc R . . C52 C -0.2452(8) -0.3380(5) 0.1798(5) 0.051(2) Uani 1 1 d . . . H52 H -0.2302 -0.3728 0.2156 0.061 Uiso 1 1 calc R . . C53 C -0.3408(6) -0.3274(4) 0.1960(4) 0.0413(16) Uani 1 1 d . . . H53 H -0.3579 -0.2949 0.1589 0.050 Uiso 1 1 calc R . . C54 C -0.3158(6) -0.2715(5) 0.2809(5) 0.0400(17) Uani 1 1 d . . . H54 H -0.3143 -0.3103 0.3175 0.048 Uiso 1 1 calc R . . C55 C -0.2100(7) -0.1824(5) 0.3032(5) 0.0461(17) Uani 1 1 d . . . H55 H -0.2179 -0.1365 0.2778 0.055 Uiso 1 1 calc R . . C56 C -0.1730(7) -0.1425(6) 0.3905(5) 0.0491(19) Uani 1 1 d . . . H56A H -0.1026 -0.0914 0.4021 0.059 Uiso 1 1 calc R . . H56B H -0.2184 -0.1189 0.4094 0.059 Uiso 1 1 calc R . . C57 C -0.2678(18) -0.4702(14) 0.0895(10) 0.143(9) Uani 1 1 d . . . H57A H -0.2822 -0.4961 0.0335 0.214 Uiso 1 1 calc R . . H57B H -0.3218 -0.5106 0.1120 0.214 Uiso 1 1 calc R . . H57C H -0.2013 -0.4633 0.1145 0.214 Uiso 1 1 calc R . . C58 C -0.5117(8) -0.4344(7) 0.1233(6) 0.073(3) Uani 1 1 d . . . H58A H -0.5687 -0.4943 0.1196 0.109 Uiso 1 1 calc R . . H58B H -0.4881 -0.4340 0.0744 0.109 Uiso 1 1 calc R . . H58C H -0.5348 -0.3884 0.1328 0.109 Uiso 1 1 calc R . . C59 C -0.1816(9) -0.1945(8) 0.5121(6) 0.067(3) Uani 1 1 d . . . H59A H -0.1827 -0.2438 0.5350 0.100 Uiso 1 1 calc R . . H59B H -0.2450 -0.1904 0.5144 0.100 Uiso 1 1 calc R . . H59C H -0.1224 -0.1372 0.5414 0.100 Uiso 1 1 calc R . . O61 O 0.2907(3) 0.5947(3) 0.7086(2) 0.0289(9) Uani 1 1 d . . . O62 O 0.2912(4) 0.7333(3) 0.8291(3) 0.0388(11) Uani 1 1 d . . . O63 O 0.2209(5) 0.6198(3) 0.9346(3) 0.0394(12) Uani 1 1 d . . . O65 O 0.1103(3) 0.5073(3) 0.6955(3) 0.0287(9) Uani 1 1 d . . . O68 O 0.1694(4) 0.5582(4) 0.5074(3) 0.0440(12) Uani 1 1 d . . . C61 C 0.1963(6) 0.5976(4) 0.7160(4) 0.0300(14) Uani 1 1 d . . . H61 H 0.1836 0.6339 0.6807 0.036 Uiso 1 1 calc R . . C62 C 0.2081(6) 0.6443(4) 0.8019(4) 0.0341(14) Uani 1 1 d . . . H62 H 0.1429 0.6465 0.8072 0.041 Uiso 1 1 calc R . . C63 C 0.2254(5) 0.5861(4) 0.8546(3) 0.0299(13) Uani 1 1 d . . . H63 H 0.2943 0.5895 0.8547 0.036 Uiso 1 1 calc R . . C64 C 0.1409(5) 0.4848(4) 0.8291(4) 0.0288(12) Uani 1 1 d . . . H64 H 0.0751 0.4802 0.8413 0.035 Uiso 1 1 calc R . . C65 C 0.1224(5) 0.4437(4) 0.7385(3) 0.0246(11) Uani 1 1 d . . . H65 H 0.1815 0.4340 0.7273 0.030 Uiso 1 1 calc R . . C66 C 0.0165(5) 0.3528(4) 0.7027(4) 0.0281(13) Uani 1 1 d . . . H66A H -0.0257 0.3648 0.6628 0.034 Uiso 1 1 calc R . . H66B H -0.0212 0.3379 0.7446 0.034 Uiso 1 1 calc R . . C67 C 0.2816(8) 0.8013(6) 0.7941(6) 0.056(2) Uani 1 1 d . . . H67A H 0.3428 0.8600 0.8163 0.084 Uiso 1 1 calc R . . H67B H 0.2207 0.8059 0.8044 0.084 Uiso 1 1 calc R . . H67C H 0.2749 0.7843 0.7377 0.084 Uiso 1 1 calc R . . C68 C 0.3182(8) 0.6649(8) 0.9866(5) 0.068(3) Uani 1 1 d . . . H68A H 0.3107 0.6856 1.0388 0.101 Uiso 1 1 calc R . . H68B H 0.3640 0.7171 0.9688 0.101 Uiso 1 1 calc R . . H68C H 0.3474 0.6231 0.9882 0.101 Uiso 1 1 calc R . . O71 O 0.1782(3) 0.4382(3) 0.8773(2) 0.0292(9) Uani 1 1 d . . . O72 O 0.2321(4) 0.4222(3) 1.0339(3) 0.0364(10) Uani 1 1 d . . . O73 O 0.1991(5) 0.2327(4) 1.0070(3) 0.0470(13) Uani 1 1 d . . . O75 O 0.0339(4) 0.2938(3) 0.8488(3) 0.0291(9) Uani 1 1 d . . . C71 C 0.1016(6) 0.3749(5) 0.9095(4) 0.0309(14) Uani 1 1 d . . . H71 H 0.0603 0.4031 0.9303 0.037 Uiso 1 1 calc R . . C72 C 0.1495(5) 0.3460(4) 0.9763(4) 0.0317(13) Uani 1 1 d . . . H72 H 0.0940 0.3140 1.0035 0.038 Uiso 1 1 calc R . . C73 C 0.1907(5) 0.2790(4) 0.9465(4) 0.0310(13) Uani 1 1 d . . . H73 H 0.2610 0.3152 0.9378 0.037 Uiso 1 1 calc R . . C74 C 0.1258(5) 0.2073(5) 0.8724(4) 0.0322(14) Uani 1 1 d . . . H74 H 0.0641 0.1587 0.8840 0.039 Uiso 1 1 calc R . . C75 C 0.0910(5) 0.2526(4) 0.8120(3) 0.0274(12) Uani 1 1 d . . . H75 H 0.1533 0.3011 0.8009 0.033 Uiso 1 1 calc R . . C76 C 0.0179(6) 0.1893(5) 0.7346(4) 0.0357(15) Uani 1 1 d . . . H76A H -0.0537 0.1626 0.7415 0.043 Uiso 1 1 calc R . . H76B H 0.0344 0.1392 0.7191 0.043 Uiso 1 1 calc R . . C77 C 0.1943(9) 0.4717(7) 1.0835(7) 0.062(3) Uani 1 1 d . . . H77A H 0.2524 0.5227 1.1215 0.093 Uiso 1 1 calc R . . H77B H 0.1482 0.4313 1.1111 0.093 Uiso 1 1 calc R . . H77C H 0.1569 0.4946 1.0516 0.093 Uiso 1 1 calc R . . C78 C 0.2989(9) 0.2664(7) 1.0551(7) 0.079(4) Uani 1 1 d . . . H78A H 0.2952 0.2303 1.0936 0.118 Uiso 1 1 calc R . . H78B H 0.3242 0.3299 1.0819 0.118 Uiso 1 1 calc R . . H78C H 0.3459 0.2622 1.0227 0.118 Uiso 1 1 calc R . . O81 O 0.1884(4) 0.1690(3) 0.8423(3) 0.0317(9) Uani 1 1 d . . . O82 O 0.2744(5) 0.0777(4) 0.9295(3) 0.0490(13) Uani 1 1 d . . . O83 O 0.3821(5) 0.0365(4) 0.8166(4) 0.0495(14) Uani 1 1 d . . . O85 O 0.1033(4) 0.0343(3) 0.7382(3) 0.0361(10) Uani 1 1 d . . . O86 O 0.0961(5) -0.0690(4) 0.5876(3) 0.0520(14) Uani 1 1 d . . . C81 C 0.1445(5) 0.0713(4) 0.8203(4) 0.0289(13) Uani 1 1 d . . . H81 H 0.0881 0.0446 0.8482 0.035 Uiso 1 1 calc R . . C82 C 0.2294(6) 0.0438(5) 0.8459(4) 0.0374(15) Uani 1 1 d . . . H82 H 0.1964 -0.0239 0.8337 0.045 Uiso 1 1 calc R . . C83 C 0.3153(6) 0.0766(5) 0.8014(4) 0.0369(14) Uani 1 1 d . . . H83 H 0.3563 0.1441 0.8187 0.044 Uiso 1 1 calc R . . C84 C 0.2703(5) 0.0493(4) 0.7133(4) 0.0296(13) Uani 1 1 d . . . H84 H 0.2457 -0.0171 0.6937 0.036 Uiso 1 1 calc R . . C85 C 0.1793(5) 0.0706(4) 0.6910(4) 0.0309(13) Uani 1 1 d . . . H85 H 0.2066 0.1377 0.7011 0.037 Uiso 1 1 calc R . . C86 C 0.1217(7) 0.0270(6) 0.6044(4) 0.0432(17) Uani 1 1 d . . . H86A H 0.0582 0.0332 0.5950 0.052 Uiso 1 1 calc R . . H86B H 0.1657 0.0579 0.5701 0.052 Uiso 1 1 calc R . . C87 C 0.2322(14) 0.0159(12) 0.9752(7) 0.114(6) Uani 1 1 d . . . H87A H 0.2673 0.0446 1.0300 0.172 Uiso 1 1 calc R . . H87B H 0.2410 -0.0378 0.9583 0.172 Uiso 1 1 calc R . . H87C H 0.1589 -0.0021 0.9693 0.172 Uiso 1 1 calc R . . C88 C 0.4861(9) 0.0966(9) 0.8502(6) 0.072(3) Uani 1 1 d . . . H88A H 0.5236 0.0620 0.8576 0.108 Uiso 1 1 calc R . . H88B H 0.4921 0.1334 0.9007 0.108 Uiso 1 1 calc R . . H88C H 0.5153 0.1363 0.8157 0.108 Uiso 1 1 calc R . . C89 C 0.0846(8) -0.1061(7) 0.5032(5) 0.057(2) Uani 1 1 d . . . H89A H 0.0673 -0.1703 0.4943 0.086 Uiso 1 1 calc R . . H89B H 0.1493 -0.0725 0.4877 0.086 Uiso 1 1 calc R . . H89C H 0.0297 -0.0999 0.4723 0.086 Uiso 1 1 calc R . . O91 O 0.3548(4) 0.1001(3) 0.6763(3) 0.0315(9) Uani 1 1 d . . . O92 O 0.5107(5) 0.0397(4) 0.6742(3) 0.0444(13) Uani 1 1 d . . . O93 O 0.6499(4) 0.1907(4) 0.6169(3) 0.0386(11) Uani 1 1 d . . . O95 O 0.3347(4) 0.0853(3) 0.5389(3) 0.0309(9) Uani 1 1 d . . . C91 C 0.3627(6) 0.0543(4) 0.6060(4) 0.0294(13) Uani 1 1 d . . . H91 H 0.3163 -0.0122 0.5973 0.035 Uiso 1 1 calc R . . C92 C 0.4745(6) 0.0708(5) 0.6105(4) 0.0332(13) Uani 1 1 d . . . H92 H 0.4787 0.0383 0.5602 0.040 Uiso 1 1 calc R . . C93 C 0.5471(5) 0.1732(4) 0.6244(4) 0.0302(12) Uani 1 1 d . . . H93 H 0.5507 0.2044 0.6781 0.036 Uiso 1 1 calc R . . C94 C 0.5099(5) 0.2160(4) 0.5644(4) 0.0260(12) Uani 1 1 d . . . H94 H 0.5278 0.1995 0.5141 0.031 Uiso 1 1 calc R . . C95 C 0.3919(5) 0.1849(4) 0.5483(3) 0.0286(12) Uani 1 1 d . . . H95 H 0.3753 0.2170 0.5921 0.034 Uiso 1 1 calc R . . C96 C 0.3441(5) 0.1948(4) 0.4672(4) 0.0281(13) Uani 1 1 d . . . H96A H 0.2914 0.1336 0.4368 0.034 Uiso 1 1 calc R . . H96B H 0.3991 0.2164 0.4380 0.034 Uiso 1 1 calc R . . C97 C 0.4715(11) -0.0541(7) 0.6615(7) 0.075(3) Uani 1 1 d . . . H97A H 0.4991 -0.0686 0.7073 0.112 Uiso 1 1 calc R . . H97B H 0.4916 -0.0766 0.6159 0.112 Uiso 1 1 calc R . . H97C H 0.3965 -0.0829 0.6525 0.112 Uiso 1 1 calc R . . C98 C 0.7224(7) 0.2201(8) 0.6913(6) 0.058(2) Uani 1 1 d . . . H98A H 0.7901 0.2314 0.6820 0.087 Uiso 1 1 calc R . . H98B H 0.6985 0.1727 0.7201 0.087 Uiso 1 1 calc R . . H98C H 0.7272 0.2759 0.7216 0.087 Uiso 1 1 calc R . . O101 O 0.5702(4) 0.3142(3) 0.5954(3) 0.0306(9) Uani 1 1 d . . . O102 O 0.7666(4) 0.4666(4) 0.6535(4) 0.0519(15) Uani 1 1 d . . . O103 O 0.7322(4) 0.6185(4) 0.6302(4) 0.0515(15) Uani 1 1 d . . . O105 O 0.5426(4) 0.3672(3) 0.4850(3) 0.0333(10) Uani 1 1 d . . . C101 C 0.6193(6) 0.3635(5) 0.5418(4) 0.0354(15) Uani 1 1 d . . . H101 H 0.6541 0.3325 0.5145 0.042 Uiso 1 1 calc R . . C102 C 0.7010(6) 0.4638(4) 0.5854(5) 0.0380(15) Uani 1 1 d . . . H102 H 0.7446 0.4915 0.5489 0.046 Uiso 1 1 calc R . . C103 C 0.6514(5) 0.5246(4) 0.6131(4) 0.0368(15) Uani 1 1 d . . . H103 H 0.6273 0.5109 0.6616 0.044 Uiso 1 1 calc R . . C104 C 0.5611(5) 0.5123(4) 0.5510(4) 0.0294(13) Uani 1 1 d . . . H104 H 0.5865 0.5383 0.5067 0.035 Uiso 1 1 calc R . . C105 C 0.4859(5) 0.4087(4) 0.5220(4) 0.0298(12) Uani 1 1 d . . . H105 H 0.4671 0.3835 0.5681 0.036 Uiso 1 1 calc R . . C106 C 0.3861(6) 0.3781(4) 0.4604(4) 0.0323(14) Uani 1 1 d . . . H10A H 0.3996 0.3699 0.4075 0.039 Uiso 1 1 calc R . . H10B H 0.3638 0.4255 0.4672 0.039 Uiso 1 1 calc R . . C107 C 0.8517(10) 0.4499(11) 0.6355(11) 0.107(5) Uani 1 1 d . . . H10C H 0.8940 0.4528 0.6838 0.160 Uiso 1 1 calc R . . H10D H 0.8940 0.4960 0.6102 0.160 Uiso 1 1 calc R . . H10E H 0.8238 0.3897 0.6005 0.160 Uiso 1 1 calc R . . C108 C 0.7642(8) 0.6641(6) 0.7125(7) 0.073(3) Uani 1 1 d . . . H10F H 0.8175 0.7267 0.7197 0.110 Uiso 1 1 calc R . . H10G H 0.7916 0.6322 0.7419 0.110 Uiso 1 1 calc R . . H10H H 0.7050 0.6641 0.7313 0.110 Uiso 1 1 calc R . . O111 O 0.5119(4) 0.5609(3) 0.5902(3) 0.0300(9) Uani 1 1 d . . . O112 O 0.6205(4) 0.7541(3) 0.6384(4) 0.0437(13) Uani 1 1 d . . . O113 O 0.4734(4) 0.7682(3) 0.7284(3) 0.0377(11) Uani 1 1 d . . . O115 O 0.3716(4) 0.5694(3) 0.5186(3) 0.0323(9) Uani 1 1 d . . . C111 C 0.4805(5) 0.6156(4) 0.5504(4) 0.0292(13) Uani 1 1 d . . . H111 H 0.5174 0.6294 0.5072 0.035 Uiso 1 1 calc R . . C112 C 0.5104(5) 0.7053(4) 0.6094(4) 0.0307(13) Uani 1 1 d . . . H112 H 0.4882 0.7435 0.5825 0.037 Uiso 1 1 calc R . . C113 C 0.4542(5) 0.6835(4) 0.6757(4) 0.0300(12) Uani 1 1 d . . . H113 H 0.4803 0.6495 0.7055 0.036 Uiso 1 1 calc R . . C114 C 0.3364(5) 0.6250(4) 0.6433(4) 0.0273(12) Uani 1 1 d . . . H114 H 0.3080 0.6632 0.6230 0.033 Uiso 1 1 calc R . . C115 C 0.3113(5) 0.5427(4) 0.5775(4) 0.0315(13) Uani 1 1 d . . . H115 H 0.3278 0.4991 0.6004 0.038 Uiso 1 1 calc R . . C116 C 0.1970(6) 0.4927(5) 0.5335(4) 0.0380(15) Uani 1 1 d . . . H11A H 0.1866 0.4450 0.4881 0.046 Uiso 1 1 calc R . . H11B H 0.1529 0.4634 0.5684 0.046 Uiso 1 1 calc R . . C117 C 0.6661(9) 0.8494(7) 0.6388(7) 0.069(3) Uani 1 1 d . . . H11C H 0.7403 0.8778 0.6595 0.104 Uiso 1 1 calc R . . H11D H 0.6360 0.8789 0.6716 0.104 Uiso 1 1 calc R . . H11E H 0.6527 0.8561 0.5855 0.104 Uiso 1 1 calc R . . C118 C 0.5245(6) 0.7816(6) 0.8076(5) 0.0472(18) Uani 1 1 d . . . H11F H 0.5346 0.8390 0.8391 0.071 Uiso 1 1 calc R . . H11G H 0.5913 0.7832 0.8078 0.071 Uiso 1 1 calc R . . H11H H 0.4822 0.7316 0.8293 0.071 Uiso 1 1 calc R . . C119 C 0.0599(6) 0.5261(6) 0.4897(5) 0.0451(17) Uani 1 1 d . . . H11I H 0.0453 0.5724 0.4727 0.068 Uiso 1 1 calc R . . H11J H 0.0332 0.5136 0.5364 0.068 Uiso 1 1 calc R . . H11K H 0.0269 0.4704 0.4481 0.068 Uiso 1 1 calc R . . Cl5A Cl 0.4882(3) 0.4313(3) 0.9383(2) 0.0449(13) Uani 0.546(11) 1 d P A 1 Cl6A Cl 0.5242(6) 0.3551(5) 0.7741(6) 0.0634(17) Uani 0.546(11) 1 d P A 1 Cl7A Cl 0.3135(6) 0.3352(5) 0.6940(4) 0.0330(11) Uani 0.546(11) 1 d P A 1 Cl8A Cl 0.4786(6) 0.5318(4) 0.8040(5) 0.061(2) Uani 0.546(11) 1 d P A 1 C201 C 0.4370(18) 0.3563(15) 0.8343(14) 0.069 Uiso 0.546(11) 1 d P A 1 C202 C 0.3897(11) 0.4171(9) 0.7962(8) 0.033 Uiso 0.546(11) 1 d P A 1 Cl5B Cl 0.484(2) 0.420(2) 0.9265(16) 0.292(14) Uani 0.454(11) 1 d P A 2 Cl6B Cl 0.5353(18) 0.3672(16) 0.7909(12) 0.195(11) Uani 0.454(11) 1 d P A 2 Cl7B Cl 0.3282(8) 0.3620(5) 0.7032(6) 0.0473(17) Uani 0.454(11) 1 d P A 2 Cl8B Cl 0.4676(12) 0.5283(9) 0.8185(11) 0.148(7) Uani 0.454(11) 1 d P A 2 C203 C 0.3992(16) 0.3535(13) 0.7873(12) 0.051 Uiso 0.454(11) 1 d P A 2 C204 C 0.4102(17) 0.4382(15) 0.8512(13) 0.058 Uiso 0.454(11) 1 d P A 2 Cl9 Cl -0.2938(2) -0.0047(2) 0.20178(17) 0.0244(5) Uiso 0.50 1 d P . . Cl10 Cl -0.5514(4) -0.0858(3) 0.1363(3) 0.0603(10) Uiso 0.50 1 d P . . Cl11 Cl -0.4150(6) -0.1740(5) 0.0801(4) 0.0383(14) Uiso 0.25 1 d P . . Cl12 Cl -0.5183(7) 0.0149(6) 0.0211(5) 0.0543(18) Uiso 0.25 1 d P . . Cl13 Cl -0.3871(7) -0.0991(6) 0.0227(5) 0.0531(18) Uiso 0.25 1 d P . . Cl14 Cl -0.4798(7) -0.0484(6) -0.0203(5) 0.0526(18) Uiso 0.25 1 d P . . C205 C -0.4389(19) -0.0167(16) 0.0885(13) 0.068(5) Uiso 0.50 1 d P . . C206 C -0.3561(18) -0.0484(16) 0.1041(13) 0.067(5) Uiso 0.50 1 d P . . Cl15 Cl -0.0004(3) 0.5802(3) 0.0462(3) 0.1072(12) Uani 1 1 d . . . Cl16 Cl -0.1006(3) 0.5436(2) -0.1237(3) 0.1021(12) Uani 1 1 d . . . Cl17 Cl 0.1238(2) 0.7912(2) 0.04918(16) 0.0725(7) Uani 1 1 d . . . Cl18 Cl 0.0307(3) 0.7488(2) -0.12274(17) 0.0750(7) Uani 1 1 d . . . C207 C 0.0616(18) 0.7031(18) -0.0348(10) 0.131(8) Uani 1 1 d . . . H207 H 0.1066 0.6749 -0.0463 0.158 Uiso 1 1 calc R . . C208 C -0.031(2) 0.6401(14) -0.0403(19) 0.209(16) Uani 1 1 d . . . H208 H -0.0754 0.6676 -0.0261 0.250 Uiso 1 1 calc R . . O301 O 0.3149(8) 0.7404(6) 0.4950(5) 0.086(2) Uani 1 1 d . . . C301 C 0.0188(11) 0.7361(11) 0.6558(7) 0.092(4) Uani 1 1 d . . . O302 O 0.0381(8) 0.8207(6) 0.7065(6) 0.096(3) Uani 1 1 d . . . C302 C 0.2400(11) 0.7699(8) 0.4877(7) 0.074(3) Uani 1 1 d . . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Pd1 0.0271(2) 0.0224(2) 0.0267(2) 0.00587(16) -0.00206(17) 0.00850(18) Pd2 0.0273(2) 0.0216(2) 0.0294(2) 0.00384(17) -0.00183(18) 0.00765(18) S1 0.0260(8) 0.0221(7) 0.0263(7) 0.0047(6) -0.0017(6) 0.0094(6) S2 0.0304(9) 0.0227(7) 0.0243(7) 0.0024(6) -0.0012(6) 0.0105(6) S3 0.0223(8) 0.0242(7) 0.0260(7) 0.0032(6) -0.0022(6) 0.0076(6) S4 0.0292(8) 0.0246(7) 0.0242(7) 0.0009(6) -0.0025(6) 0.0106(6) Cl1 0.0332(9) 0.0448(9) 0.0420(9) 0.0211(7) -0.0036(7) -0.0021(7) Cl2 0.0540(12) 0.0469(10) 0.0397(10) 0.0230(8) -0.0070(8) -0.0079(9) Cl3 0.0569(13) 0.0290(9) 0.0808(15) 0.0220(9) -0.0338(11) 0.0001(8) Cl4 0.0595(12) 0.0322(8) 0.0317(8) 0.0120(7) -0.0091(8) -0.0033(8) O1 0.042(3) 0.033(2) 0.028(2) 0.0108(18) 0.0019(19) 0.017(2) O2 0.054(3) 0.019(2) 0.041(3) 0.0059(19) -0.002(2) 0.004(2) O3 0.038(3) 0.033(2) 0.044(3) 0.002(2) 0.003(2) 0.007(2) O5 0.048(3) 0.026(2) 0.031(2) 0.0072(17) -0.005(2) 0.016(2) C1 0.045(4) 0.032(3) 0.026(3) 0.010(3) 0.007(3) 0.013(3) C2 0.047(4) 0.025(3) 0.038(3) 0.008(3) -0.005(3) 0.010(3) C3 0.035(4) 0.025(3) 0.034(3) 0.004(2) -0.003(3) 0.006(3) C4 0.036(4) 0.025(3) 0.025(3) 0.004(2) -0.001(3) 0.008(3) C5 0.038(4) 0.018(3) 0.029(3) 0.003(2) -0.001(3) 0.006(2) C6 0.032(3) 0.022(3) 0.028(3) 0.003(2) -0.005(3) 0.005(3) C7 0.066(6) 0.024(3) 0.084(7) 0.026(4) 0.021(5) 0.009(4) C8 0.037(4) 0.064(6) 0.055(5) -0.014(4) -0.018(4) 0.019(4) O11 0.042(3) 0.024(2) 0.026(2) 0.0031(16) -0.0022(18) 0.0115(19) O12 0.044(3) 0.031(2) 0.037(2) 0.006(2) -0.003(2) 0.012(2) O13 0.052(3) 0.051(3) 0.044(3) 0.013(2) 0.004(2) 0.035(3) O15 0.037(3) 0.028(2) 0.026(2) 0.0068(17) 0.0049(18) 0.0102(19) C11 0.034(4) 0.032(3) 0.028(3) 0.004(3) 0.002(3) 0.012(3) C12 0.040(4) 0.026(3) 0.024(3) -0.001(2) -0.002(3) 0.011(3) C13 0.041(4) 0.037(3) 0.025(3) 0.011(2) 0.007(3) 0.024(3) C14 0.047(4) 0.033(3) 0.027(3) 0.010(3) 0.009(3) 0.025(3) C15 0.036(3) 0.032(3) 0.022(3) 0.005(2) -0.001(2) 0.015(3) C16 0.039(4) 0.020(3) 0.028(3) 0.008(2) 0.006(3) 0.011(3) C17 0.038(4) 0.046(4) 0.062(5) 0.017(4) -0.004(4) 0.003(4) C18 0.050(5) 0.053(5) 0.058(5) 0.024(4) -0.002(4) 0.023(4) O21 0.049(3) 0.033(2) 0.027(2) 0.0096(18) 0.011(2) 0.020(2) O22 0.038(3) 0.042(3) 0.042(3) 0.017(2) 0.011(2) 0.025(2) O23 0.053(3) 0.068(4) 0.035(3) 0.031(3) 0.016(2) 0.045(3) O25 0.039(3) 0.038(2) 0.024(2) 0.0035(17) 0.0076(19) 0.019(2) O26 0.034(3) 0.064(4) 0.057(3) -0.008(3) -0.008(2) 0.021(3) C21 0.039(4) 0.027(3) 0.033(3) 0.008(3) 0.011(3) 0.015(3) C22 0.041(4) 0.031(3) 0.029(3) 0.010(2) 0.007(3) 0.021(3) C23 0.039(4) 0.034(3) 0.027(3) 0.012(2) 0.005(3) 0.018(3) C24 0.034(3) 0.029(3) 0.025(3) 0.005(2) 0.008(2) 0.015(3) C25 0.045(4) 0.043(4) 0.031(3) 0.007(3) 0.008(3) 0.028(3) C26 0.057(5) 0.079(6) 0.020(3) 0.002(3) -0.002(3) 0.043(5) C27 0.056(5) 0.056(5) 0.066(5) 0.025(4) 0.027(4) 0.037(4) C28 0.069(8) 0.219(19) 0.058(6) 0.076(9) 0.007(6) 0.067(10) C29 0.051(6) 0.119(10) 0.069(6) -0.037(6) -0.002(5) 0.044(6) O31 0.031(2) 0.031(2) 0.030(2) 0.0041(17) 0.0063(18) 0.0173(19) O32 0.048(3) 0.043(3) 0.027(2) 0.0103(19) -0.002(2) 0.028(2) O33 0.036(3) 0.043(3) 0.019(2) 0.0066(18) 0.0043(18) 0.015(2) O35 0.029(2) 0.027(2) 0.029(2) 0.0075(17) 0.0037(17) 0.0132(18) C31 0.029(3) 0.033(3) 0.021(3) 0.008(2) 0.001(2) 0.011(3) C32 0.038(4) 0.041(3) 0.023(3) 0.009(2) 0.004(3) 0.020(3) C33 0.034(3) 0.032(3) 0.025(3) 0.008(2) 0.003(2) 0.015(3) C34 0.030(3) 0.032(3) 0.027(3) 0.009(2) 0.006(2) 0.015(3) C35 0.029(3) 0.025(3) 0.023(3) 0.006(2) 0.001(2) 0.009(2) C36 0.020(3) 0.023(3) 0.031(3) 0.006(2) 0.004(2) 0.007(2) C37 0.070(6) 0.065(5) 0.046(4) 0.028(4) 0.010(4) 0.046(5) C38 0.054(5) 0.073(6) 0.034(4) -0.015(4) -0.014(4) 0.034(5) O41 0.030(2) 0.027(2) 0.030(2) 0.0017(16) 0.0025(18) 0.0129(18) O42 0.047(3) 0.041(3) 0.035(2) 0.000(2) 0.003(2) 0.016(2) O43 0.038(3) 0.031(2) 0.055(3) 0.000(2) 0.008(2) 0.012(2) O45 0.030(2) 0.025(2) 0.034(2) 0.0040(17) 0.0022(18) 0.0106(18) C41 0.034(4) 0.029(3) 0.032(3) 0.005(3) 0.008(3) 0.014(3) C42 0.038(4) 0.030(3) 0.037(3) -0.001(3) 0.004(3) 0.015(3) C43 0.029(3) 0.027(3) 0.050(4) 0.001(3) 0.004(3) 0.009(3) C44 0.031(3) 0.022(3) 0.044(4) 0.007(3) 0.006(3) 0.009(3) C45 0.023(3) 0.022(3) 0.038(3) 0.003(2) 0.006(2) 0.007(2) C46 0.038(4) 0.028(3) 0.039(3) 0.016(3) 0.010(3) 0.017(3) C47 0.069(6) 0.038(4) 0.040(4) 0.002(3) 0.008(4) 0.020(4) C48 0.052(5) 0.039(4) 0.064(6) 0.005(4) -0.002(4) 0.008(4) O51 0.032(3) 0.028(2) 0.051(3) 0.017(2) 0.013(2) 0.0098(19) O52 0.123(7) 0.028(3) 0.061(4) 0.011(3) 0.029(4) 0.031(4) O55 0.048(3) 0.044(3) 0.051(3) 0.013(2) 0.004(3) 0.019(3) O53 0.048(4) 0.024(2) 0.069(4) 0.004(2) 0.012(3) -0.002(2) O56 0.074(4) 0.053(3) 0.046(3) 0.010(3) -0.002(3) 0.025(3) C51 0.043(4) 0.041(4) 0.048(4) 0.014(3) 0.011(3) 0.024(4) C52 0.072(6) 0.029(3) 0.050(4) 0.012(3) 0.009(4) 0.022(4) C53 0.052(4) 0.019(3) 0.037(3) 0.006(2) 0.002(3) 0.005(3) C54 0.041(4) 0.022(3) 0.045(4) 0.011(3) 0.001(3) 0.005(3) C55 0.047(5) 0.033(4) 0.053(4) 0.011(3) 0.008(4) 0.015(3) C56 0.040(4) 0.039(4) 0.053(5) 0.001(3) -0.003(3) 0.011(3) C57 0.21(2) 0.162(17) 0.100(10) -0.032(11) -0.017(12) 0.161(18) C58 0.054(6) 0.056(5) 0.056(6) -0.009(4) -0.007(4) -0.007(5) C59 0.065(6) 0.085(7) 0.049(5) 0.017(5) 0.005(4) 0.035(6) O61 0.030(2) 0.028(2) 0.028(2) 0.0118(17) 0.0044(17) 0.0122(18) O62 0.047(3) 0.023(2) 0.039(3) 0.0029(19) 0.002(2) 0.014(2) O63 0.053(3) 0.032(2) 0.031(2) 0.0010(19) 0.007(2) 0.020(2) O65 0.028(2) 0.025(2) 0.030(2) 0.0100(16) -0.0030(17) 0.0114(18) O68 0.030(3) 0.046(3) 0.048(3) 0.015(2) 0.000(2) 0.012(2) C61 0.035(4) 0.020(3) 0.031(3) 0.010(2) 0.000(3) 0.011(3) C62 0.038(4) 0.022(3) 0.046(4) 0.011(3) 0.012(3) 0.015(3) C63 0.038(3) 0.025(3) 0.022(3) 0.003(2) 0.003(2) 0.013(3) C64 0.029(3) 0.031(3) 0.025(3) 0.004(2) -0.001(2) 0.016(3) C65 0.027(3) 0.018(2) 0.027(3) 0.006(2) -0.002(2) 0.011(2) C66 0.024(3) 0.025(3) 0.029(3) 0.006(2) -0.003(2) 0.008(2) C67 0.068(6) 0.040(4) 0.070(6) 0.017(4) 0.011(5) 0.034(4) C68 0.061(6) 0.088(7) 0.028(4) -0.011(4) -0.002(4) 0.024(5) O71 0.027(2) 0.033(2) 0.027(2) 0.0086(17) 0.0022(17) 0.0137(19) O72 0.041(3) 0.039(2) 0.027(2) 0.0047(18) 0.0049(19) 0.018(2) O73 0.069(4) 0.055(3) 0.032(3) 0.020(2) 0.012(3) 0.039(3) O75 0.028(2) 0.029(2) 0.033(2) 0.0100(17) 0.0066(18) 0.0150(18) C71 0.034(4) 0.030(3) 0.027(3) 0.008(3) 0.005(3) 0.014(3) C72 0.032(3) 0.033(3) 0.028(3) 0.008(2) 0.007(3) 0.014(3) C73 0.034(3) 0.032(3) 0.038(3) 0.022(3) 0.014(3) 0.020(3) C74 0.029(3) 0.038(3) 0.039(3) 0.025(3) 0.014(3) 0.017(3) C75 0.032(3) 0.030(3) 0.026(3) 0.011(2) 0.011(2) 0.017(3) C76 0.033(4) 0.021(3) 0.040(4) 0.006(3) -0.003(3) 0.005(3) C77 0.062(6) 0.057(5) 0.070(6) -0.001(5) 0.027(5) 0.031(5) C78 0.081(8) 0.061(6) 0.076(7) 0.028(5) -0.031(6) 0.027(5) O81 0.034(2) 0.030(2) 0.036(2) 0.0125(18) 0.0118(19) 0.017(2) O82 0.073(4) 0.059(3) 0.029(2) 0.017(2) 0.012(2) 0.040(3) O83 0.060(4) 0.052(3) 0.053(3) 0.025(3) 0.015(3) 0.036(3) O85 0.032(2) 0.030(2) 0.038(2) 0.0085(19) 0.006(2) 0.0077(19) O86 0.065(4) 0.040(3) 0.037(3) 0.001(2) 0.002(3) 0.017(3) C81 0.030(3) 0.027(3) 0.031(3) 0.013(2) 0.008(3) 0.012(3) C82 0.052(4) 0.029(3) 0.037(3) 0.015(3) 0.005(3) 0.024(3) C83 0.041(4) 0.044(4) 0.034(3) 0.017(3) 0.005(3) 0.025(3) C84 0.034(3) 0.026(3) 0.032(3) 0.011(2) 0.010(3) 0.014(3) C85 0.028(3) 0.031(3) 0.037(3) 0.015(3) 0.007(3) 0.015(3) C86 0.043(4) 0.047(4) 0.034(4) 0.011(3) 0.003(3) 0.017(4) C87 0.143(14) 0.124(12) 0.044(6) 0.047(7) 0.010(7) 0.028(10) C88 0.068(7) 0.112(9) 0.048(5) -0.005(5) -0.008(5) 0.066(7) C89 0.051(5) 0.070(6) 0.042(4) -0.007(4) 0.000(4) 0.031(5) O91 0.036(2) 0.028(2) 0.031(2) 0.0114(17) 0.0082(18) 0.0125(19) O92 0.053(3) 0.053(3) 0.041(3) 0.028(2) 0.012(2) 0.031(3) O93 0.034(3) 0.049(3) 0.039(3) 0.020(2) 0.010(2) 0.022(2) O95 0.036(2) 0.025(2) 0.030(2) 0.0087(17) 0.0034(18) 0.0120(19) C91 0.035(4) 0.024(3) 0.033(3) 0.011(2) 0.006(3) 0.016(3) C92 0.039(4) 0.037(3) 0.027(3) 0.010(2) 0.007(3) 0.020(3) C93 0.030(3) 0.035(3) 0.026(3) 0.007(2) 0.002(2) 0.018(3) C94 0.028(3) 0.024(3) 0.024(3) 0.004(2) 0.002(2) 0.012(3) C95 0.034(3) 0.028(3) 0.023(3) 0.007(2) 0.001(2) 0.015(3) C96 0.033(3) 0.028(3) 0.022(3) 0.003(2) 0.002(2) 0.015(3) C97 0.112(10) 0.057(6) 0.074(6) 0.029(5) 0.016(6) 0.053(6) C98 0.031(4) 0.075(6) 0.056(5) 0.018(5) -0.002(4) 0.016(4) O101 0.032(2) 0.025(2) 0.031(2) 0.0033(16) 0.0044(18) 0.0121(18) O102 0.024(3) 0.043(3) 0.080(4) -0.002(3) -0.006(2) 0.018(2) O103 0.027(3) 0.028(3) 0.082(4) 0.000(3) -0.002(3) 0.006(2) O105 0.044(3) 0.027(2) 0.031(2) 0.0042(17) 0.009(2) 0.018(2) C101 0.037(4) 0.032(3) 0.038(3) 0.004(3) 0.010(3) 0.018(3) C102 0.030(3) 0.026(3) 0.056(4) 0.004(3) 0.012(3) 0.012(3) C103 0.028(3) 0.026(3) 0.042(4) -0.005(3) 0.003(3) 0.006(3) C104 0.035(4) 0.020(3) 0.031(3) 0.005(2) 0.014(3) 0.010(3) C105 0.032(3) 0.027(3) 0.027(3) 0.005(2) 0.004(2) 0.011(3) C106 0.036(4) 0.026(3) 0.032(3) 0.007(2) 0.001(3) 0.013(3) C107 0.057(8) 0.110(11) 0.175(16) 0.023(10) 0.021(9) 0.063(8) C108 0.059(6) 0.037(4) 0.095(8) -0.025(5) -0.027(5) 0.022(4) O111 0.037(3) 0.024(2) 0.029(2) 0.0042(16) 0.0082(18) 0.0151(19) O112 0.030(3) 0.023(2) 0.067(4) 0.009(2) 0.002(2) 0.007(2) O113 0.046(3) 0.022(2) 0.034(2) -0.0025(18) 0.005(2) 0.011(2) O115 0.030(2) 0.031(2) 0.029(2) 0.0102(17) 0.0010(18) 0.0090(19) C111 0.024(3) 0.021(3) 0.035(3) 0.007(2) 0.002(3) 0.005(2) C112 0.029(3) 0.024(3) 0.040(3) 0.014(2) 0.009(3) 0.012(2) C113 0.032(3) 0.021(3) 0.033(3) 0.005(2) 0.008(3) 0.009(2) C114 0.028(3) 0.021(3) 0.032(3) 0.009(2) 0.005(2) 0.011(2) C115 0.034(3) 0.030(3) 0.027(3) 0.010(2) 0.008(3) 0.010(3) C116 0.037(4) 0.035(3) 0.032(3) 0.007(3) 0.000(3) 0.011(3) C117 0.068(7) 0.057(6) 0.081(7) 0.033(5) 0.016(6) 0.023(5) C118 0.035(4) 0.047(4) 0.039(4) -0.005(3) -0.004(3) 0.010(3) C119 0.035(4) 0.051(4) 0.046(4) 0.006(3) 0.003(3) 0.020(3) Cl5A 0.038(2) 0.056(2) 0.0183(16) 0.0094(14) -0.0087(13) 0.0055(18) Cl6A 0.053(3) 0.063(3) 0.072(4) -0.005(3) 0.023(2) 0.029(2) Cl7A 0.032(3) 0.024(3) 0.026(2) -0.011(2) -0.0057(19) 0.007(3) Cl8A 0.053(4) 0.022(3) 0.082(4) 0.035(3) -0.018(3) -0.004(2) Cl5B 0.23(2) 0.39(3) 0.32(2) 0.26(2) 0.159(19) 0.11(2) Cl6B 0.27(2) 0.247(18) 0.116(10) -0.066(10) -0.014(10) 0.213(18) Cl7B 0.051(3) 0.023(3) 0.038(3) -0.014(3) -0.007(2) 0.003(3) Cl8B 0.098(9) 0.089(8) 0.205(14) -0.060(7) -0.079(8) 0.059(7) Cl15 0.105(3) 0.110(3) 0.116(3) 0.058(2) 0.001(2) 0.055(2) Cl16 0.103(3) 0.0615(16) 0.121(3) 0.0002(17) -0.017(2) 0.0383(17) Cl17 0.0681(16) 0.0832(18) 0.0646(14) -0.0016(13) 0.0042(12) 0.0432(14) Cl18 0.103(2) 0.0874(18) 0.0740(15) 0.0303(14) 0.0368(15) 0.0704(18) C207 0.141(17) 0.18(2) 0.089(11) -0.017(11) 0.002(11) 0.113(17) C208 0.18(3) 0.081(12) 0.24(3) -0.056(16) 0.06(2) -0.012(14) O301 0.097(6) 0.062(4) 0.093(6) 0.027(4) 0.008(5) 0.033(4) C301 0.088(9) 0.114(11) 0.067(7) 0.015(7) -0.010(6) 0.051(8) O302 0.110(7) 0.061(5) 0.102(6) 0.018(4) 0.015(5) 0.031(5) C302 0.092(8) 0.064(6) 0.077(7) 0.032(5) 0.026(6) 0.039(6) _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 Pd1 Cl1 2.2849(17) . ? Pd1 Cl2 2.2882(18) . ? Pd1 S1 2.3212(16) . ? Pd1 S4 2.3360(16) . ? Pd2 Cl3 2.2639(18) . ? Pd2 Cl4 2.2878(18) . ? Pd2 S3 2.3346(16) . ? Pd2 S2 2.3458(16) . ? S1 C36 1.828(6) . ? S1 C46 1.837(7) . ? S2 C16 1.818(7) . ? S2 C6 1.838(7) . ? S3 C76 1.809(7) . ? S3 C66 1.836(7) . ? S4 C106 1.793(7) . ? S4 C96 1.832(7) . ? O1 C1 1.415(8) . ? O1 C54 1.440(10) . ? O2 C2 1.415(8) . ? O2 C7 1.416(9) . ? O3 C3 1.407(9) . ? O3 C8 1.416(10) . ? O5 C1 1.430(8) . ? O5 C5 1.446(7) . ? C1 C2 1.518(11) . ? C1 H1 0.9800 . ? C2 C3 1.511(10) . ? C2 H2 0.9800 . ? C3 C4 1.535(9) . ? C3 H3 0.9800 . ? C4 O11 1.453(8) . ? C4 C5 1.539(10) . ? C4 H4 0.9800 . ? C5 C6 1.563(8) . ? C5 H5 0.9800 . ? C6 H6A 0.9700 . ? C6 H6B 0.9700 . ? C7 H7A 0.9600 . ? C7 H7B 0.9600 . ? C7 H7C 0.9600 . ? C8 H8A 0.9600 . ? C8 H8B 0.9600 . ? C8 H8C 0.9600 . ? O11 C11 1.390(8) . ? O12 C17 1.402(10) . ? O12 C12 1.433(8) . ? O13 C18 1.391(10) . ? O13 C13 1.433(8) . ? O15 C15 1.421(8) . ? O15 C11 1.420(8) . ? C11 C12 1.517(10) . ? C11 H11 0.9800 . ? C12 C13 1.513(9) . ? C12 H12 0.9800 . ? C13 C14 1.523(10) . ? C13 H13 0.9800 . ? C14 O21 1.434(8) . ? C14 C15 1.546(9) . ? C14 H14 0.9800 . ? C15 C16 1.519(9) . ? C15 H15 0.9800 . ? C16 H16A 0.9700 . ? C16 H16B 0.9700 . ? C17 H17A 0.9600 . ? C17 H17B 0.9600 . ? C17 H17C 0.9600 . ? C18 H18A 0.9600 . ? C18 H18B 0.9600 . ? C18 H18C 0.9600 . ? O21 C21 1.416(8) . ? O22 C22 1.418(9) . ? O22 C27 1.445(10) . ? O23 C28 1.385(13) . ? O23 C23 1.429(7) . ? O25 C21 1.417(9) . ? O25 C25 1.431(8) . ? O26 C29 1.398(12) . ? O26 C26 1.449(12) . ? C21 C22 1.527(9) . ? C21 H21 0.9800 . ? C22 C23 1.512(9) . ? C22 H22 0.9800 . ? C23 C24 1.522(10) . ? C23 H23 0.9800 . ? C24 O31 1.434(7) . ? C24 C25 1.533(9) . ? C24 H24 0.9800 . ? C25 C26 1.489(11) . ? C25 H25 0.9800 . ? C26 H26A 0.9700 . ? C26 H26B 0.9700 . ? C27 H27A 0.9600 . ? C27 H27B 0.9600 . ? C27 H27C 0.9600 . ? C28 H28A 0.9600 . ? C28 H28B 0.9600 . ? C28 H28C 0.9600 . ? C29 H29A 0.9600 . ? C29 H29B 0.9600 . ? C29 H29C 0.9600 . ? O31 C31 1.405(8) . ? O32 C32 1.388(8) . ? O32 C37 1.443(9) . ? O33 C33 1.433(7) . ? O33 C38 1.426(10) . ? O35 C31 1.435(8) . ? O35 C35 1.446(7) . ? C31 C32 1.544(8) . ? C31 H31 0.9800 . ? C32 C33 1.511(9) . ? C32 H32 0.9800 . ? C33 C34 1.514(9) . ? C33 H33 0.9800 . ? C34 O41 1.444(8) . ? C34 C35 1.551(8) . ? C34 H34 0.9800 . ? C35 C36 1.527(9) . ? C35 H35 0.9800 . ? C36 H36A 0.9700 . ? C36 H36B 0.9700 . ? C37 H37A 0.9600 . ? C37 H37B 0.9600 . ? C37 H37C 0.9600 . ? C38 H38A 0.9600 . ? C38 H38B 0.9600 . ? C38 H38C 0.9600 . ? O41 C41 1.402(8) . ? O42 C42 1.421(9) . ? O42 C47 1.434(10) . ? O43 C43 1.408(8) . ? O43 C48 1.422(11) . ? O45 C41 1.414(8) . ? O45 C45 1.433(8) . ? C41 C42 1.521(9) . ? C41 H41 0.9800 . ? C42 C43 1.507(10) . ? C42 H42 0.9800 . ? C43 C44 1.527(10) . ? C43 H43 0.9800 . ? C44 O51 1.457(8) . ? C44 C45 1.529(8) . ? C44 H44 0.9800 . ? C45 C46 1.510(10) . ? C45 H45 0.9800 . ? C46 H46A 0.9700 . ? C46 H46B 0.9700 . ? C47 H47A 0.9600 . ? C47 H47B 0.9600 . ? C47 H47C 0.9600 . ? C48 H48A 0.9600 . ? C48 H48B 0.9600 . ? C48 H48C 0.9600 . ? O51 C51 1.417(9) . ? O52 C57 1.351(15) . ? O52 C52 1.398(11) . ? O55 C55 1.429(10) . ? O55 C51 1.428(10) . ? O53 C58 1.415(13) . ? O53 C53 1.412(8) . ? O56 C56 1.446(11) . ? O56 C59 1.436(12) . ? C51 C52 1.486(12) . ? C51 H51 0.9800 . ? C52 C53 1.533(13) . ? C52 H52 0.9800 . ? C53 C54 1.525(10) . ? C53 H53 0.9800 . ? C54 C55 1.541(10) . ? C54 H54 0.9800 . ? C55 C56 1.487(12) . ? C55 H55 0.9800 . ? C56 H56A 0.9700 . ? C56 H56B 0.9700 . ? C57 H57A 0.9600 . ? C57 H57B 0.9600 . ? C57 H57C 0.9600 . ? C58 H58A 0.9600 . ? C58 H58B 0.9600 . ? C58 H58C 0.9600 . ? C59 H59A 0.9600 . ? C59 H59B 0.9600 . ? C59 H59C 0.9600 . ? O61 C61 1.419(9) . ? O61 C114 1.442(7) . ? O62 C62 1.389(8) . ? O62 C67 1.414(9) . ? O63 C68 1.387(11) . ? O63 C63 1.441(7) . ? O65 C61 1.417(8) . ? O65 C65 1.442(6) . ? O68 C119 1.414(9) . ? O68 C116 1.428(9) . ? C61 C62 1.527(10) . ? C61 H61 0.9800 . ? C62 C63 1.509(9) . ? C62 H62 0.9800 . ? C63 C64 1.531(9) . ? C63 H63 0.9800 . ? C64 O71 1.433(7) . ? C64 C65 1.559(8) . ? C64 H64 0.9800 . ? C65 C66 1.567(8) . ? C65 H65 0.9800 . ? C66 H66A 0.9700 . ? C66 H66B 0.9700 . ? C67 H67A 0.9600 . ? C67 H67B 0.9600 . ? C67 H67C 0.9600 . ? C68 H68A 0.9600 . ? C68 H68B 0.9600 . ? C68 H68C 0.9600 . ? O71 C71 1.407(8) . ? O72 C72 1.418(8) . ? O72 C77 1.422(10) . ? O73 C78 1.400(12) . ? O73 C73 1.424(7) . ? O75 C71 1.423(8) . ? O75 C75 1.439(7) . ? C71 C72 1.529(9) . ? C71 H71 0.9800 . ? C72 C73 1.532(9) . ? C72 H72 0.9800 . ? C73 C74 1.483(10) . ? C73 H73 0.9800 . ? C74 O81 1.425(8) . ? C74 C75 1.543(8) . ? C74 H74 0.9800 . ? C75 C76 1.506(9) . ? C75 H75 0.9800 . ? C76 H76A 0.9700 . ? C76 H76B 0.9700 . ? C77 H77A 0.9600 . ? C77 H77B 0.9600 . ? C77 H77C 0.9600 . ? C78 H78A 0.9600 . ? C78 H78B 0.9600 . ? C78 H78C 0.9600 . ? O81 C81 1.418(8) . ? O82 C87 1.377(13) . ? O82 C82 1.432(9) . ? O83 C88 1.378(13) . ? O83 C83 1.420(9) . ? O85 C81 1.405(8) . ? O85 C85 1.440(8) . ? O86 C86 1.435(10) . ? O86 C89 1.463(9) . ? C81 C82 1.535(9) . ? C81 H81 0.9800 . ? C82 C83 1.500(11) . ? C82 H82 0.9800 . ? C83 C84 1.506(9) . ? C83 H83 0.9800 . ? C84 O91 1.451(8) . ? C84 C85 1.533(9) . ? C84 H84 0.9800 . ? C85 C86 1.521(10) . ? C85 H85 0.9800 . ? C86 H86A 0.9700 . ? C86 H86B 0.9700 . ? C87 H87A 0.9600 . ? C87 H87B 0.9600 . ? C87 H87C 0.9600 . ? C88 H88A 0.9600 . ? C88 H88B 0.9600 . ? C88 H88C 0.9600 . ? C89 H89A 0.9600 . ? C89 H89B 0.9600 . ? C89 H89C 0.9600 . ? O91 C91 1.383(8) . ? O92 C97 1.368(11) . ? O92 C92 1.431(8) . ? O93 C93 1.422(8) . ? O93 C98 1.429(10) . ? O95 C91 1.434(7) . ? O95 C95 1.456(7) . ? C91 C92 1.518(10) . ? C91 H91 0.9800 . ? C92 C93 1.513(9) . ? C92 H92 0.9800 . ? C93 C94 1.524(8) . ? C93 H93 0.9800 . ? C94 O101 1.435(7) . ? C94 C95 1.533(9) . ? C94 H94 0.9800 . ? C95 C96 1.562(8) . ? C95 H95 0.9800 . ? C96 H96A 0.9700 . ? C96 H96B 0.9700 . ? C97 H97A 0.9600 . ? C97 H97B 0.9600 . ? C97 H97C 0.9600 . ? C98 H98A 0.9600 . ? C98 H98B 0.9600 . ? C98 H98C 0.9600 . ? O101 C101 1.398(9) . ? O102 C102 1.408(10) . ? O102 C107 1.444(12) . ? O103 C108 1.427(12) . ? O103 C103 1.433(8) . ? O105 C101 1.426(9) . ? O105 C105 1.438(8) . ? C101 C102 1.546(10) . ? C101 H101 0.9800 . ? C102 C103 1.531(9) . ? C102 H102 0.9800 . ? C103 C104 1.509(10) . ? C103 H103 0.9800 . ? C104 O111 1.445(8) . ? C104 C105 1.529(8) . ? C104 H104 0.9800 . ? C105 C106 1.520(9) . ? C105 H105 0.9800 . ? C106 H10A 0.9700 . ? C106 H10B 0.9700 . ? C107 H10C 0.9600 . ? C107 H10D 0.9600 . ? C107 H10E 0.9600 . ? C108 H10F 0.9600 . ? C108 H10G 0.9600 . ? C108 H10H 0.9600 . ? O111 C111 1.414(8) . ? O112 C112 1.417(8) . ? O112 C117 1.419(11) . ? O113 C118 1.418(9) . ? O113 C113 1.442(7) . ? O115 C111 1.409(8) . ? O115 C115 1.434(7) . ? C111 C112 1.516(9) . ? C111 H111 0.9800 . ? C112 C113 1.502(9) . ? C112 H112 0.9800 . ? C113 C114 1.523(9) . ? C113 H113 0.9800 . ? C114 C115 1.509(9) . ? C114 H114 0.9800 . ? C115 C116 1.520(10) . ? C115 H115 0.9800 . ? C116 H11A 0.9700 . ? C116 H11B 0.9700 . ? C117 H11C 0.9600 . ? C117 H11D 0.9600 . ? C117 H11E 0.9600 . ? C118 H11F 0.9600 . ? C118 H11G 0.9600 . ? C118 H11H 0.9600 . ? C119 H11I 0.9600 . ? C119 H11J 0.9600 . ? C119 H11K 0.9600 . ? Cl5A C201 1.88(2) . ? Cl6A C201 1.75(2) . ? Cl7A C202 1.916(15) . ? Cl8A C202 1.738(15) . ? C201 C202 1.62(3) . ? Cl5B C204 1.74(3) . ? Cl6B C203 1.89(3) . ? Cl7B C203 1.75(2) . ? Cl8B C204 1.60(3) . ? C203 C204 1.58(3) . ? Cl9 C206 1.70(2) . ? Cl10 C205 1.92(2) . ? Cl11 Cl13 1.662(11) . ? Cl11 C206 1.82(2) . ? Cl12 Cl14 1.522(12) . ? Cl12 C205 1.84(2) . ? Cl13 C206 1.44(2) . ? Cl13 Cl14 2.009(13) . ? Cl13 C205 2.09(2) . ? Cl14 C205 1.84(2) . ? C205 C206 1.52(3) . ? Cl15 C208 2.04(4) . ? Cl16 C208 1.78(2) . ? Cl17 C207 1.711(19) . ? Cl18 C207 1.90(2) . ? C207 C208 1.27(3) . ? C207 H207 0.9800 . ? C208 H208 0.9800 . ? O301 C302 1.378(15) . ? C301 O302 1.425(17) . ? 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 Cl1 Pd1 Cl2 178.54(11) . . ? Cl1 Pd1 S1 93.64(6) . . ? Cl2 Pd1 S1 86.52(6) . . ? Cl1 Pd1 S4 93.47(6) . . ? Cl2 Pd1 S4 86.44(7) . . ? S1 Pd1 S4 172.40(6) . . ? Cl3 Pd2 Cl4 175.62(11) . . ? Cl3 Pd2 S3 91.44(6) . . ? Cl4 Pd2 S3 87.42(6) . . ? Cl3 Pd2 S2 91.85(6) . . ? Cl4 Pd2 S2 89.03(6) . . ? S3 Pd2 S2 175.06(6) . . ? C36 S1 C46 106.5(3) . . ? C36 S1 Pd1 110.4(2) . . ? C46 S1 Pd1 104.8(2) . . ? C16 S2 C6 104.6(3) . . ? C16 S2 Pd2 105.1(2) . . ? C6 S2 Pd2 109.1(2) . . ? C76 S3 C66 103.3(3) . . ? C76 S3 Pd2 108.7(2) . . ? C66 S3 Pd2 107.2(2) . . ? C106 S4 C96 103.6(3) . . ? C106 S4 Pd1 109.5(2) . . ? C96 S4 Pd1 100.8(2) . . ? C1 O1 C54 117.5(5) . . ? C2 O2 C7 113.2(6) . . ? C3 O3 C8 114.9(6) . . ? C1 O5 C5 113.9(5) . . ? O1 C1 O5 110.9(5) . . ? O1 C1 C2 110.6(6) . . ? O5 C1 C2 109.3(6) . . ? O1 C1 H1 108.7 . . ? O5 C1 H1 108.7 . . ? C2 C1 H1 108.6 . . ? O2 C2 C3 106.1(5) . . ? O2 C2 C1 113.6(7) . . ? C3 C2 C1 110.3(6) . . ? O2 C2 H2 108.9 . . ? C3 C2 H2 108.9 . . ? C1 C2 H2 108.9 . . ? O3 C3 C2 109.6(6) . . ? O3 C3 C4 108.6(6) . . ? C2 C3 C4 110.2(5) . . ? O3 C3 H3 109.4 . . ? C2 C3 H3 109.5 . . ? C4 C3 H3 109.5 . . ? O11 C4 C3 103.5(5) . . ? O11 C4 C5 112.1(5) . . ? C3 C4 C5 112.0(6) . . ? O11 C4 H4 109.7 . . ? C3 C4 H4 109.7 . . ? C5 C4 H4 109.7 . . ? O5 C5 C4 106.6(5) . . ? O5 C5 C6 102.0(5) . . ? C4 C5 C6 116.9(6) . . ? O5 C5 H5 110.2 . . ? C4 C5 H5 110.3 . . ? C6 C5 H5 110.3 . . ? C5 C6 S2 114.5(5) . . ? C5 C6 H6A 108.6 . . ? S2 C6 H6A 108.6 . . ? C5 C6 H6B 108.7 . . ? S2 C6 H6B 108.7 . . ? H6A C6 H6B 107.6 . . ? O2 C7 H7A 109.4 . . ? O2 C7 H7B 109.5 . . ? H7A C7 H7B 109.5 . . ? O2 C7 H7C 109.5 . . ? H7A C7 H7C 109.5 . . ? H7B C7 H7C 109.5 . . ? O3 C8 H8A 109.4 . . ? O3 C8 H8B 109.5 . . ? H8A C8 H8B 109.5 . . ? O3 C8 H8C 109.5 . . ? H8A C8 H8C 109.5 . . ? H8B C8 H8C 109.5 . . ? C11 O11 C4 115.5(5) . . ? C17 O12 C12 113.2(6) . . ? C18 O13 C13 114.8(6) . . ? C15 O15 C11 111.8(5) . . ? O11 C11 O15 110.8(6) . . ? O11 C11 C12 112.9(5) . . ? O15 C11 C12 107.4(5) . . ? O11 C11 H11 108.5 . . ? O15 C11 H11 108.5 . . ? C12 C11 H11 108.5 . . ? O12 C12 C11 113.0(5) . . ? O12 C12 C13 106.7(5) . . ? C11 C12 C13 113.1(6) . . ? O12 C12 H12 107.9 . . ? C11 C12 H12 107.9 . . ? C13 C12 H12 107.9 . . ? O13 C13 C12 107.8(6) . . ? O13 C13 C14 106.0(5) . . ? C12 C13 C14 116.4(5) . . ? O13 C13 H13 108.8 . . ? C12 C13 H13 108.8 . . ? C14 C13 H13 108.8 . . ? O21 C14 C13 107.1(5) . . ? O21 C14 C15 110.2(6) . . ? C13 C14 C15 108.7(5) . . ? O21 C14 H14 110.3 . . ? C13 C14 H14 110.3 . . ? C15 C14 H14 110.3 . . ? O15 C15 C16 107.2(5) . . ? O15 C15 C14 105.2(5) . . ? C16 C15 C14 115.9(5) . . ? O15 C15 H15 109.4 . . ? C16 C15 H15 109.5 . . ? C14 C15 H15 109.4 . . ? C15 C16 S2 110.3(4) . . ? C15 C16 H16A 109.6 . . ? S2 C16 H16A 109.6 . . ? C15 C16 H16B 109.6 . . ? S2 C16 H16B 109.6 . . ? H16A C16 H16B 108.1 . . ? O12 C17 H17A 109.4 . . ? O12 C17 H17B 109.5 . . ? H17A C17 H17B 109.5 . . ? O12 C17 H17C 109.5 . . ? H17A C17 H17C 109.5 . . ? H17B C17 H17C 109.5 . . ? O13 C18 H18A 109.4 . . ? O13 C18 H18B 109.5 . . ? H18A C18 H18B 109.5 . . ? O13 C18 H18C 109.5 . . ? H18A C18 H18C 109.5 . . ? H18B C18 H18C 109.5 . . ? C14 O21 C21 118.2(5) . . ? C22 O22 C27 114.7(6) . . ? C28 O23 C23 115.5(8) . . ? C21 O25 C25 113.8(5) . . ? C29 O26 C26 110.5(8) . . ? O25 C21 O21 112.4(5) . . ? O25 C21 C22 108.2(5) . . ? O21 C21 C22 108.4(6) . . ? O25 C21 H21 109.3 . . ? O21 C21 H21 109.3 . . ? C22 C21 H21 109.2 . . ? O22 C22 C21 112.1(6) . . ? O22 C22 C23 108.2(5) . . ? C21 C22 C23 110.5(5) . . ? O22 C22 H22 108.7 . . ? C21 C22 H22 108.7 . . ? C23 C22 H22 108.7 . . ? O23 C23 C24 106.9(5) . . ? O23 C23 C22 110.9(5) . . ? C24 C23 C22 110.4(5) . . ? O23 C23 H23 109.5 . . ? C24 C23 H23 109.5 . . ? C22 C23 H23 109.5 . . ? O31 C24 C23 106.9(5) . . ? O31 C24 C25 110.5(5) . . ? C23 C24 C25 113.1(5) . . ? O31 C24 H24 108.7 . . ? C23 C24 H24 108.7 . . ? C25 C24 H24 108.7 . . ? O25 C25 C26 107.1(6) . . ? O25 C25 C24 111.4(5) . . ? C26 C25 C24 112.5(6) . . ? O25 C25 H25 108.6 . . ? C26 C25 H25 108.5 . . ? C24 C25 H25 108.6 . . ? O26 C26 C25 109.1(7) . . ? O26 C26 H26A 109.8 . . ? C25 C26 H26A 109.9 . . ? O26 C26 H26B 109.9 . . ? C25 C26 H26B 109.9 . . ? H26A C26 H26B 108.3 . . ? O22 C27 H27A 109.5 . . ? O22 C27 H27B 109.5 . . ? H27A C27 H27B 109.5 . . ? O22 C27 H27C 109.4 . . ? H27A C27 H27C 109.5 . . ? H27B C27 H27C 109.5 . . ? O23 C28 H28A 109.6 . . ? O23 C28 H28B 109.4 . . ? H28A C28 H28B 109.5 . . ? O23 C28 H28C 109.5 . . ? H28A C28 H28C 109.5 . . ? H28B C28 H28C 109.5 . . ? O26 C29 H29A 109.4 . . ? O26 C29 H29B 109.5 . . ? H29A C29 H29B 109.5 . . ? O26 C29 H29C 109.5 . . ? H29A C29 H29C 109.5 . . ? H29B C29 H29C 109.5 . . ? C31 O31 C24 116.6(5) . . ? C32 O32 C37 113.2(6) . . ? C33 O33 C38 113.9(6) . . ? C31 O35 C35 114.3(5) . . ? O31 C31 O35 111.6(5) . . ? O31 C31 C32 111.3(5) . . ? O35 C31 C32 108.6(5) . . ? O31 C31 H31 108.4 . . ? O35 C31 H31 108.4 . . ? C32 C31 H31 108.4 . . ? O32 C32 C33 108.5(6) . . ? O32 C32 C31 113.1(5) . . ? C33 C32 C31 111.8(5) . . ? O32 C32 H32 107.7 . . ? C33 C32 H32 107.7 . . ? C31 C32 H32 107.7 . . ? O33 C33 C32 108.7(5) . . ? O33 C33 C34 105.5(5) . . ? C32 C33 C34 113.8(5) . . ? O33 C33 H33 109.6 . . ? C32 C33 H33 109.6 . . ? C34 C33 H33 109.6 . . ? O41 C34 C33 104.6(5) . . ? O41 C34 C35 112.0(5) . . ? C33 C34 C35 112.5(5) . . ? O41 C34 H34 109.2 . . ? C33 C34 H34 109.2 . . ? C35 C34 H34 109.2 . . ? O35 C35 C36 103.2(5) . . ? O35 C35 C34 106.8(5) . . ? C36 C35 C34 116.8(5) . . ? O35 C35 H35 109.9 . . ? C36 C35 H35 109.9 . . ? C34 C35 H35 109.9 . . ? C35 C36 S1 115.1(4) . . ? C35 C36 H36A 108.5 . . ? S1 C36 H36A 108.5 . . ? C35 C36 H36B 108.5 . . ? S1 C36 H36B 108.5 . . ? H36A C36 H36B 107.5 . . ? O32 C37 H37A 109.4 . . ? O32 C37 H37B 109.5 . . ? H37A C37 H37B 109.5 . . ? O32 C37 H37C 109.5 . . ? H37A C37 H37C 109.5 . . ? H37B C37 H37C 109.5 . . ? O33 C38 H38A 109.5 . . ? O33 C38 H38B 109.5 . . ? H38A C38 H38B 109.5 . . ? O33 C38 H38C 109.4 . . ? H38A C38 H38C 109.5 . . ? H38B C38 H38C 109.5 . . ? C41 O41 C34 115.6(5) . . ? C42 O42 C47 115.5(6) . . ? C43 O43 C48 115.3(6) . . ? C41 O45 C45 111.9(5) . . ? O41 C41 O45 111.7(5) . . ? O41 C41 C42 110.3(6) . . ? O45 C41 C42 107.6(5) . . ? O41 C41 H41 109.1 . . ? O45 C41 H41 109.1 . . ? C42 C41 H41 109.1 . . ? O42 C42 C41 112.7(6) . . ? O42 C42 C43 107.9(6) . . ? C41 C42 C43 113.5(6) . . ? O42 C42 H42 107.5 . . ? C41 C42 H42 107.5 . . ? C43 C42 H42 107.5 . . ? O43 C43 C44 108.4(6) . . ? O43 C43 C42 109.6(6) . . ? C44 C43 C42 113.8(6) . . ? O43 C43 H43 108.3 . . ? C44 C43 H43 108.3 . . ? C42 C43 H43 108.3 . . ? O51 C44 C43 106.8(6) . . ? O51 C44 C45 110.1(5) . . ? C43 C44 C45 109.2(5) . . ? O51 C44 H44 110.2 . . ? C43 C44 H44 110.2 . . ? C45 C44 H44 110.2 . . ? O45 C45 C46 106.1(5) . . ? O45 C45 C44 105.8(5) . . ? C46 C45 C44 118.1(6) . . ? O45 C45 H45 108.8 . . ? C46 C45 H45 108.9 . . ? C44 C45 H45 108.9 . . ? C45 C46 S1 109.1(5) . . ? C45 C46 H46A 109.9 . . ? S1 C46 H46A 109.9 . . ? C45 C46 H46B 109.9 . . ? S1 C46 H46B 109.9 . . ? H46A C46 H46B 108.3 . . ? O42 C47 H47A 109.5 . . ? O42 C47 H47B 109.5 . . ? H47A C47 H47B 109.5 . . ? O42 C47 H47C 109.4 . . ? H47A C47 H47C 109.5 . . ? H47B C47 H47C 109.5 . . ? O43 C48 H48A 109.5 . . ? O43 C48 H48B 109.4 . . ? H48A C48 H48B 109.5 . . ? O43 C48 H48C 109.5 . . ? H48A C48 H48C 109.5 . . ? H48B C48 H48C 109.5 . . ? C51 O51 C44 121.0(6) . . ? C57 O52 C52 117.7(10) . . ? C55 O55 C51 114.3(6) . . ? C58 O53 C53 113.1(7) . . ? C56 O56 C59 113.8(7) . . ? O51 C51 O55 110.0(6) . . ? O51 C51 C52 109.8(7) . . ? O55 C51 C52 111.2(7) . . ? O51 C51 H51 108.6 . . ? O55 C51 H51 108.6 . . ? C52 C51 H51 108.6 . . ? O52 C52 C51 111.1(7) . . ? O52 C52 C53 110.5(8) . . ? C51 C52 C53 109.0(6) . . ? O52 C52 H52 108.7 . . ? C51 C52 H52 108.7 . . ? C53 C52 H52 108.7 . . ? O53 C53 C54 108.6(6) . . ? O53 C53 C52 111.0(6) . . ? C54 C53 C52 109.6(7) . . ? O53 C53 H53 109.2 . . ? C54 C53 H53 109.2 . . ? C52 C53 H53 109.2 . . ? O1 C54 C53 107.5(6) . . ? O1 C54 C55 110.0(6) . . ? C53 C54 C55 113.4(6) . . ? O1 C54 H54 108.6 . . ? C53 C54 H54 108.6 . . ? C55 C54 H54 108.6 . . ? O55 C55 C56 105.8(7) . . ? O55 C55 C54 112.4(6) . . ? C56 C55 C54 112.6(7) . . ? O55 C55 H55 108.6 . . ? C56 C55 H55 108.6 . . ? C54 C55 H55 108.6 . . ? O56 C56 C55 110.0(7) . . ? O56 C56 H56A 109.7 . . ? C55 C56 H56A 109.7 . . ? O56 C56 H56B 109.7 . . ? C55 C56 H56B 109.6 . . ? H56A C56 H56B 108.2 . . ? O52 C57 H57A 109.4 . . ? O52 C57 H57B 109.5 . . ? H57A C57 H57B 109.5 . . ? O52 C57 H57C 109.5 . . ? H57A C57 H57C 109.5 . . ? H57B C57 H57C 109.5 . . ? O53 C58 H58A 109.5 . . ? O53 C58 H58B 109.5 . . ? H58A C58 H58B 109.5 . . ? O53 C58 H58C 109.4 . . ? H58A C58 H58C 109.5 . . ? H58B C58 H58C 109.5 . . ? O56 C59 H59A 109.4 . . ? O56 C59 H59B 109.5 . . ? H59A C59 H59B 109.5 . . ? O56 C59 H59C 109.5 . . ? H59A C59 H59C 109.5 . . ? H59B C59 H59C 109.5 . . ? C61 O61 C114 118.1(5) . . ? C62 O62 C67 115.8(6) . . ? C68 O63 C63 112.9(6) . . ? C61 O65 C65 115.2(5) . . ? C119 O68 C116 112.6(6) . . ? O65 C61 O61 110.9(5) . . ? O65 C61 C62 109.6(5) . . ? O61 C61 C62 108.6(5) . . ? O65 C61 H61 109.2 . . ? O61 C61 H61 109.2 . . ? C62 C61 H61 109.2 . . ? O62 C62 C63 107.5(6) . . ? O62 C62 C61 114.8(6) . . ? C63 C62 C61 108.1(5) . . ? O62 C62 H62 108.8 . . ? C63 C62 H62 108.8 . . ? C61 C62 H62 108.8 . . ? O63 C63 C62 109.8(5) . . ? O63 C63 C64 105.8(5) . . ? C62 C63 C64 112.9(5) . . ? O63 C63 H63 109.4 . . ? C62 C63 H63 109.4 . . ? C64 C63 H63 109.4 . . ? O71 C64 C63 105.0(5) . . ? O71 C64 C65 112.3(5) . . ? C63 C64 C65 111.7(5) . . ? O71 C64 H64 109.3 . . ? C63 C64 H64 109.3 . . ? C65 C64 H64 109.2 . . ? O65 C65 C64 108.5(4) . . ? O65 C65 C66 102.4(4) . . ? C64 C65 C66 114.6(5) . . ? O65 C65 H65 110.3 . . ? C64 C65 H65 110.4 . . ? C66 C65 H65 110.4 . . ? C65 C66 S3 115.3(4) . . ? C65 C66 H66A 108.4 . . ? S3 C66 H66A 108.4 . . ? C65 C66 H66B 108.4 . . ? S3 C66 H66B 108.5 . . ? H66A C66 H66B 107.5 . . ? O62 C67 H67A 109.5 . . ? O62 C67 H67B 109.5 . . ? H67A C67 H67B 109.5 . . ? O62 C67 H67C 109.5 . . ? H67A C67 H67C 109.5 . . ? H67B C67 H67C 109.5 . . ? O63 C68 H68A 109.4 . . ? O63 C68 H68B 109.5 . . ? H68A C68 H68B 109.5 . . ? O63 C68 H68C 109.5 . . ? H68A C68 H68C 109.5 . . ? H68B C68 H68C 109.5 . . ? C71 O71 C64 114.6(5) . . ? C72 O72 C77 111.9(6) . . ? C78 O73 C73 116.7(7) . . ? C71 O75 C75 111.7(5) . . ? O75 C71 O71 109.4(5) . . ? O75 C71 C72 107.9(5) . . ? O71 C71 C72 112.4(6) . . ? O75 C71 H71 109.0 . . ? O71 C71 H71 109.0 . . ? C72 C71 H71 109.0 . . ? O72 C72 C71 113.1(5) . . ? O72 C72 C73 107.9(5) . . ? C71 C72 C73 113.3(5) . . ? O72 C72 H72 107.4 . . ? C71 C72 H72 107.4 . . ? C73 C72 H72 107.4 . . ? O73 C73 C74 107.6(5) . . ? O73 C73 C72 108.3(5) . . ? C74 C73 C72 115.9(6) . . ? O73 C73 H73 108.3 . . ? C74 C73 H73 108.3 . . ? C72 C73 H73 108.3 . . ? O81 C74 C73 107.7(5) . . ? O81 C74 C75 110.7(5) . . ? C73 C74 C75 109.0(5) . . ? O81 C74 H74 109.8 . . ? C73 C74 H74 109.8 . . ? C75 C74 H74 109.8 . . ? O75 C75 C76 105.2(5) . . ? O75 C75 C74 106.9(5) . . ? C76 C75 C74 117.0(5) . . ? O75 C75 H75 109.2 . . ? C76 C75 H75 109.2 . . ? C74 C75 H75 109.2 . . ? C75 C76 S3 110.9(4) . . ? C75 C76 H76A 109.5 . . ? S3 C76 H76A 109.5 . . ? C75 C76 H76B 109.4 . . ? S3 C76 H76B 109.5 . . ? H76A C76 H76B 108.0 . . ? O72 C77 H77A 109.4 . . ? O72 C77 H77B 109.4 . . ? H77A C77 H77B 109.5 . . ? O72 C77 H77C 109.6 . . ? H77A C77 H77C 109.5 . . ? H77B C77 H77C 109.5 . . ? O73 C78 H78A 109.5 . . ? O73 C78 H78B 109.5 . . ? H78A C78 H78B 109.5 . . ? O73 C78 H78C 109.5 . . ? H78A C78 H78C 109.5 . . ? H78B C78 H78C 109.5 . . ? C81 O81 C74 117.9(5) . . ? C87 O82 C82 115.5(8) . . ? C88 O83 C83 116.7(7) . . ? C81 O85 C85 113.4(5) . . ? C86 O86 C89 111.9(6) . . ? O81 C81 O85 113.1(5) . . ? O81 C81 C82 109.0(5) . . ? O85 C81 C82 108.7(5) . . ? O81 C81 H81 108.7 . . ? O85 C81 H81 108.7 . . ? C82 C81 H81 108.6 . . ? O82 C82 C83 109.0(6) . . ? O82 C82 C81 112.3(6) . . ? C83 C82 C81 112.0(5) . . ? O82 C82 H82 107.8 . . ? C83 C82 H82 107.8 . . ? C81 C82 H82 107.8 . . ? O83 C83 C84 108.4(6) . . ? O83 C83 C82 110.1(5) . . ? C84 C83 C82 110.6(6) . . ? O83 C83 H83 109.3 . . ? C84 C83 H83 109.3 . . ? C82 C83 H83 109.2 . . ? O91 C84 C83 107.1(6) . . ? O91 C84 C85 109.6(5) . . ? C83 C84 C85 113.3(5) . . ? O91 C84 H84 109.0 . . ? C83 C84 H84 108.9 . . ? C85 C84 H84 109.0 . . ? O85 C85 C84 110.1(5) . . ? O85 C85 C86 106.7(6) . . ? C84 C85 C86 112.7(6) . . ? O85 C85 H85 109.1 . . ? C84 C85 H85 109.1 . . ? C86 C85 H85 109.1 . . ? O86 C86 C85 108.3(6) . . ? O86 C86 H86A 110.0 . . ? C85 C86 H86A 110.1 . . ? O86 C86 H86B 110.0 . . ? C85 C86 H86B 110.1 . . ? H86A C86 H86B 108.4 . . ? O82 C87 H87A 109.4 . . ? O82 C87 H87B 109.6 . . ? H87A C87 H87B 109.5 . . ? O82 C87 H87C 109.4 . . ? H87A C87 H87C 109.5 . . ? H87B C87 H87C 109.5 . . ? O83 C88 H88A 109.4 . . ? O83 C88 H88B 109.5 . . ? H88A C88 H88B 109.5 . . ? O83 C88 H88C 109.5 . . ? H88A C88 H88C 109.5 . . ? H88B C88 H88C 109.5 . . ? O86 C89 H89A 109.5 . . ? O86 C89 H89B 109.4 . . ? H89A C89 H89B 109.5 . . ? O86 C89 H89C 109.5 . . ? H89A C89 H89C 109.5 . . ? H89B C89 H89C 109.5 . . ? C91 O91 C84 118.3(5) . . ? C97 O92 C92 115.2(7) . . ? C93 O93 C98 113.6(6) . . ? C91 O95 C95 114.0(5) . . ? O91 C91 O95 112.4(5) . . ? O91 C91 C92 110.3(6) . . ? O95 C91 C92 107.1(5) . . ? O91 C91 H91 109.0 . . ? O95 C91 H91 109.0 . . ? C92 C91 H91 109.0 . . ? O92 C92 C93 107.3(6) . . ? O92 C92 C91 112.5(5) . . ? C93 C92 C91 109.6(5) . . ? O92 C92 H92 109.1 . . ? C93 C92 H92 109.1 . . ? C91 C92 H92 109.1 . . ? O93 C93 C92 111.5(5) . . ? O93 C93 C94 106.3(5) . . ? C92 C93 C94 111.9(5) . . ? O93 C93 H93 109.0 . . ? C92 C93 H93 109.0 . . ? C94 C93 H93 109.0 . . ? O101 C94 C93 105.6(5) . . ? O101 C94 C95 111.5(5) . . ? C93 C94 C95 114.6(5) . . ? O101 C94 H94 108.3 . . ? C93 C94 H94 108.3 . . ? C95 C94 H94 108.3 . . ? O95 C95 C94 109.4(5) . . ? O95 C95 C96 101.0(5) . . ? C94 C95 C96 115.6(5) . . ? O95 C95 H95 110.1 . . ? C94 C95 H95 110.2 . . ? C96 C95 H95 110.1 . . ? C95 C96 S4 117.5(4) . . ? C95 C96 H96A 107.9 . . ? S4 C96 H96A 107.9 . . ? C95 C96 H96B 107.9 . . ? S4 C96 H96B 107.9 . . ? H96A C96 H96B 107.2 . . ? O92 C97 H97A 109.5 . . ? O92 C97 H97B 109.5 . . ? H97A C97 H97B 109.5 . . ? O92 C97 H97C 109.5 . . ? H97A C97 H97C 109.5 . . ? H97B C97 H97C 109.5 . . ? O93 C98 H98A 109.4 . . ? O93 C98 H98B 109.5 . . ? H98A C98 H98B 109.5 . . ? O93 C98 H98C 109.5 . . ? H98A C98 H98C 109.5 . . ? H98B C98 H98C 109.5 . . ? C101 O101 C94 115.1(5) . . ? C102 O102 C107 113.0(9) . . ? C108 O103 C103 113.7(7) . . ? C101 O105 C105 112.0(5) . . ? O101 C101 O105 109.2(6) . . ? O101 C101 C102 110.8(6) . . ? O105 C101 C102 108.3(6) . . ? O101 C101 H101 109.5 . . ? O105 C101 H101 109.5 . . ? C102 C101 H101 109.5 . . ? O102 C102 C103 106.7(6) . . ? O102 C102 C101 111.8(6) . . ? C103 C102 C101 113.2(6) . . ? O102 C102 H102 108.3 . . ? C103 C102 H102 108.3 . . ? C101 C102 H102 108.3 . . ? O103 C103 C104 108.8(6) . . ? O103 C103 C102 106.5(6) . . ? C104 C103 C102 113.1(6) . . ? O103 C103 H103 109.5 . . ? C104 C103 H103 109.5 . . ? C102 C103 H103 109.5 . . ? O111 C104 C105 111.1(5) . . ? O111 C104 C103 106.3(5) . . ? C105 C104 C103 107.8(5) . . ? O111 C104 H104 110.5 . . ? C105 C104 H104 110.5 . . ? C103 C104 H104 110.5 . . ? O105 C105 C106 105.5(5) . . ? O105 C105 C104 106.6(5) . . ? C106 C105 C104 118.1(5) . . ? O105 C105 H105 108.7 . . ? C106 C105 H105 108.8 . . ? C104 C105 H105 108.7 . . ? C105 C106 S4 110.6(4) . . ? C105 C106 H10A 109.6 . . ? S4 C106 H10A 109.5 . . ? C105 C106 H10B 109.5 . . ? S4 C106 H10B 109.5 . . ? H10A C106 H10B 108.1 . . ? O102 C107 H10C 109.3 . . ? O102 C107 H10D 109.4 . . ? H10C C107 H10D 109.5 . . ? O102 C107 H10E 109.6 . . ? H10C C107 H10E 109.5 . . ? H10D C107 H10E 109.5 . . ? O103 C108 H10F 109.5 . . ? O103 C108 H10G 109.4 . . ? H10F C108 H10G 109.5 . . ? O103 C108 H10H 109.5 . . ? H10F C108 H10H 109.5 . . ? H10G C108 H10H 109.5 . . ? C111 O111 C104 119.1(5) . . ? C112 O112 C117 114.2(6) . . ? C118 O113 C113 114.0(6) . . ? C111 O115 C115 113.0(5) . . ? O115 C111 O111 111.1(5) . . ? O115 C111 C112 109.9(5) . . ? O111 C111 C112 108.2(5) . . ? O115 C111 H111 109.2 . . ? O111 C111 H111 109.2 . . ? C112 C111 H111 109.2 . . ? O112 C112 C113 111.4(6) . . ? O112 C112 C111 109.9(5) . . ? C113 C112 C111 108.8(5) . . ? O112 C112 H112 108.9 . . ? C113 C112 H112 108.9 . . ? C111 C112 H112 108.9 . . ? O113 C113 C112 109.7(5) . . ? O113 C113 C114 108.6(5) . . ? C112 C113 C114 110.9(5) . . ? O113 C113 H113 109.2 . . ? C112 C113 H113 109.2 . . ? C114 C113 H113 109.2 . . ? O61 C114 C115 110.3(5) . . ? O61 C114 C113 107.3(5) . . ? C115 C114 C113 111.5(5) . . ? O61 C114 H114 109.3 . . ? C115 C114 H114 109.2 . . ? C113 C114 H114 109.2 . . ? O115 C115 C114 111.6(5) . . ? O115 C115 C116 106.2(5) . . ? C114 C115 C116 113.0(6) . . ? O115 C115 H115 108.6 . . ? C114 C115 H115 108.6 . . ? C116 C115 H115 108.6 . . ? O68 C116 C115 108.9(6) . . ? O68 C116 H11A 109.9 . . ? C115 C116 H11A 109.9 . . ? O68 C116 H11B 109.9 . . ? C115 C116 H11B 109.9 . . ? H11A C116 H11B 108.3 . . ? O112 C117 H11C 109.5 . . ? O112 C117 H11D 109.5 . . ? H11C C117 H11D 109.5 . . ? O112 C117 H11E 109.5 . . ? H11C C117 H11E 109.5 . . ? H11D C117 H11E 109.5 . . ? O113 C118 H11F 109.5 . . ? O113 C118 H11G 109.5 . . ? H11F C118 H11G 109.5 . . ? O113 C118 H11H 109.4 . . ? H11F C118 H11H 109.5 . . ? H11G C118 H11H 109.5 . . ? O68 C119 H11I 109.5 . . ? O68 C119 H11J 109.5 . . ? H11I C119 H11J 109.5 . . ? O68 C119 H11K 109.5 . . ? H11I C119 H11K 109.5 . . ? H11J C119 H11K 109.5 . . ? C202 C201 Cl6A 101.7(13) . . ? C202 C201 Cl5A 96.8(12) . . ? Cl6A C201 Cl5A 120.2(13) . . ? C201 C202 Cl8A 116.0(12) . . ? C201 C202 Cl7A 100.4(11) . . ? Cl8A C202 Cl7A 120.4(8) . . ? C204 C203 Cl7B 100.5(13) . . ? C204 C203 Cl6B 106.9(14) . . ? Cl7B C203 Cl6B 121.0(13) . . ? C203 C204 Cl8B 106.7(16) . . ? C203 C204 Cl5B 93.3(17) . . ? Cl8B C204 Cl5B 117.7(16) . . ? Cl13 Cl11 C206 48.4(8) . . ? Cl14 Cl12 C205 65.5(8) . . ? C206 Cl13 Cl11 71.5(10) . . ? C206 Cl13 Cl14 98.7(10) . . ? Cl11 Cl13 Cl14 126.4(6) . . ? C206 Cl13 C205 46.6(11) . . ? Cl11 Cl13 C205 93.9(8) . . ? Cl14 Cl13 C205 53.1(7) . . ? Cl12 Cl14 C205 65.6(9) . . ? Cl12 Cl14 Cl13 131.3(7) . . ? C205 Cl14 Cl13 65.9(8) . . ? C206 C205 Cl12 150.3(18) . . ? C206 C205 Cl10 107.3(15) . . ? Cl12 C205 Cl10 94.9(11) . . ? C206 C205 Cl14 103.3(15) . . ? Cl12 C205 Cl14 49.0(7) . . ? Cl10 C205 Cl14 111.6(12) . . ? C206 C205 Cl13 43.2(11) . . ? Cl12 C205 Cl13 110.0(11) . . ? Cl10 C205 Cl13 113.2(11) . . ? Cl14 C205 Cl13 61.1(8) . . ? Cl13 C206 C205 90.1(16) . . ? Cl13 C206 Cl9 161.3(17) . . ? C205 C206 Cl9 108.5(16) . . ? Cl13 C206 Cl11 60.0(9) . . ? C205 C206 Cl11 111.1(16) . . ? Cl9 C206 Cl11 109.9(12) . . ? C208 C207 Cl17 119.9(17) . . ? C208 C207 Cl18 97(2) . . ? Cl17 C207 Cl18 110.3(13) . . ? C208 C207 H207 109.7 . . ? Cl17 C207 H207 109.4 . . ? Cl18 C207 H207 109.4 . . ? C207 C208 Cl15 99(2) . . ? C207 C208 Cl16 123(2) . . ? Cl15 C208 Cl16 102.2(13) . . ? C207 C208 H208 110.4 . . ? Cl15 C208 H208 110.0 . . ? Cl16 C208 H208 110.1 . . ? loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag Cl1 Pd1 S1 C36 -0.6(2) . . . . ? Cl2 Pd1 S1 C36 -179.2(2) . . . . ? S4 Pd1 S1 C36 158.7(5) . . . . ? Cl1 Pd1 S1 C46 113.7(2) . . . . ? Cl2 Pd1 S1 C46 -64.8(3) . . . . ? S4 Pd1 S1 C46 -87.0(5) . . . . ? Cl3 Pd2 S2 C16 139.8(2) . . . . ? Cl4 Pd2 S2 C16 -44.5(2) . . . . ? S3 Pd2 S2 C16 -88.6(8) . . . . ? Cl3 Pd2 S2 C6 28.1(3) . . . . ? Cl4 Pd2 S2 C6 -156.2(3) . . . . ? S3 Pd2 S2 C6 159.8(7) . . . . ? Cl3 Pd2 S3 C76 -18.1(3) . . . . ? Cl4 Pd2 S3 C76 166.1(3) . . . . ? S2 Pd2 S3 C76 -149.8(7) . . . . ? Cl3 Pd2 S3 C66 -129.3(2) . . . . ? Cl4 Pd2 S3 C66 55.0(2) . . . . ? S2 Pd2 S3 C66 99.1(7) . . . . ? Cl1 Pd1 S4 C106 4.7(3) . . . . ? Cl2 Pd1 S4 C106 -176.7(3) . . . . ? S1 Pd1 S4 C106 -154.6(5) . . . . ? Cl1 Pd1 S4 C96 -104.0(2) . . . . ? Cl2 Pd1 S4 C96 74.5(2) . . . . ? S1 Pd1 S4 C96 96.7(5) . . . . ? C54 O1 C1 O5 100.1(7) . . . . ? C54 O1 C1 C2 -138.5(6) . . . . ? C5 O5 C1 O1 57.4(8) . . . . ? C5 O5 C1 C2 -64.8(7) . . . . ? C7 O2 C2 C3 -162.3(7) . . . . ? C7 O2 C2 C1 76.4(8) . . . . ? O1 C1 C2 O2 53.9(7) . . . . ? O5 C1 C2 O2 176.2(5) . . . . ? O1 C1 C2 C3 -65.1(7) . . . . ? O5 C1 C2 C3 57.3(7) . . . . ? C8 O3 C3 C2 -122.6(7) . . . . ? C8 O3 C3 C4 116.9(7) . . . . ? O2 C2 C3 O3 64.7(8) . . . . ? C1 C2 C3 O3 -171.9(5) . . . . ? O2 C2 C3 C4 -175.8(6) . . . . ? C1 C2 C3 C4 -52.4(8) . . . . ? O3 C3 C4 O11 -66.2(7) . . . . ? C2 C3 C4 O11 173.7(6) . . . . ? O3 C3 C4 C5 172.9(5) . . . . ? C2 C3 C4 C5 52.8(8) . . . . ? C1 O5 C5 C4 62.6(7) . . . . ? C1 O5 C5 C6 -174.3(6) . . . . ? O11 C4 C5 O5 -171.2(5) . . . . ? C3 C4 C5 O5 -55.4(7) . . . . ? O11 C4 C5 C6 75.5(7) . . . . ? C3 C4 C5 C6 -168.7(5) . . . . ? O5 C5 C6 S2 122.7(5) . . . . ? C4 C5 C6 S2 -121.5(6) . . . . ? C16 S2 C6 C5 97.9(5) . . . . ? Pd2 S2 C6 C5 -150.1(4) . . . . ? C3 C4 O11 C11 141.5(6) . . . . ? C5 C4 O11 C11 -97.7(7) . . . . ? C4 O11 C11 O15 77.5(7) . . . . ? C4 O11 C11 C12 -161.9(6) . . . . ? C15 O15 C11 O11 54.2(7) . . . . ? C15 O15 C11 C12 -69.6(7) . . . . ? C17 O12 C12 C11 75.0(8) . . . . ? C17 O12 C12 C13 -160.0(6) . . . . ? O11 C11 C12 O12 45.8(8) . . . . ? O15 C11 C12 O12 168.3(5) . . . . ? O11 C11 C12 C13 -75.6(7) . . . . ? O15 C11 C12 C13 46.9(7) . . . . ? C18 O13 C13 C12 -102.7(7) . . . . ? C18 O13 C13 C14 131.9(7) . . . . ? O12 C12 C13 O13 78.8(6) . . . . ? C11 C12 C13 O13 -156.3(5) . . . . ? O12 C12 C13 C14 -162.3(5) . . . . ? C11 C12 C13 C14 -37.4(8) . . . . ? O13 C13 C14 O21 -79.0(6) . . . . ? C12 C13 C14 O21 161.1(5) . . . . ? O13 C13 C14 C15 161.9(5) . . . . ? C12 C13 C14 C15 42.0(7) . . . . ? C11 O15 C15 C16 -160.4(5) . . . . ? C11 O15 C15 C14 75.7(6) . . . . ? O21 C14 C15 O15 -174.3(5) . . . . ? C13 C14 C15 O15 -57.3(6) . . . . ? O21 C14 C15 C16 67.5(7) . . . . ? C13 C14 C15 C16 -175.5(5) . . . . ? O15 C15 C16 S2 82.4(5) . . . . ? C14 C15 C16 S2 -160.4(5) . . . . ? C6 S2 C16 C15 -46.5(5) . . . . ? Pd2 S2 C16 C15 -161.3(4) . . . . ? C13 C14 O21 C21 134.8(6) . . . . ? C15 C14 O21 C21 -107.2(6) . . . . ? C25 O25 C21 O21 55.8(7) . . . . ? C25 O25 C21 C22 -64.0(7) . . . . ? C14 O21 C21 O25 105.6(6) . . . . ? C14 O21 C21 C22 -134.8(6) . . . . ? C27 O22 C22 C21 77.3(7) . . . . ? C27 O22 C22 C23 -160.6(6) . . . . ? O25 C21 C22 O22 -178.0(5) . . . . ? O21 C21 C22 O22 59.8(7) . . . . ? O25 C21 C22 C23 61.2(7) . . . . ? O21 C21 C22 C23 -60.9(7) . . . . ? C28 O23 C23 C24 146.1(10) . . . . ? C28 O23 C23 C22 -93.4(11) . . . . ? O22 C22 C23 O23 65.4(7) . . . . ? C21 C22 C23 O23 -171.5(6) . . . . ? O22 C22 C23 C24 -176.2(5) . . . . ? C21 C22 C23 C24 -53.1(7) . . . . ? O23 C23 C24 O31 -71.1(6) . . . . ? C22 C23 C24 O31 168.1(5) . . . . ? O23 C23 C24 C25 167.0(5) . . . . ? C22 C23 C24 C25 46.2(7) . . . . ? C21 O25 C25 C26 -179.4(6) . . . . ? C21 O25 C25 C24 57.1(8) . . . . ? O31 C24 C25 O25 -166.9(5) . . . . ? C23 C24 C25 O25 -47.0(8) . . . . ? O31 C24 C25 C26 72.8(8) . . . . ? C23 C24 C25 C26 -167.4(6) . . . . ? C29 O26 C26 C25 -169.0(7) . . . . ? O25 C25 C26 O26 -68.8(7) . . . . ? C24 C25 C26 O26 53.9(7) . . . . ? C23 C24 O31 C31 126.1(5) . . . . ? C25 C24 O31 C31 -110.4(6) . . . . ? C24 O31 C31 O35 94.0(6) . . . . ? C24 O31 C31 C32 -144.5(5) . . . . ? C35 O35 C31 O31 58.0(6) . . . . ? C35 O35 C31 C32 -65.0(6) . . . . ? C37 O32 C32 C33 -154.7(6) . . . . ? C37 O32 C32 C31 80.6(7) . . . . ? O31 C31 C32 O32 51.7(7) . . . . ? O35 C31 C32 O32 175.0(5) . . . . ? O31 C31 C32 C33 -71.2(7) . . . . ? O35 C31 C32 C33 52.1(7) . . . . ? C38 O33 C33 C32 -102.9(7) . . . . ? C38 O33 C33 C34 134.7(7) . . . . ? O32 C32 C33 O33 72.0(7) . . . . ? C31 C32 C33 O33 -162.5(5) . . . . ? O32 C32 C33 C34 -170.8(5) . . . . ? C31 C32 C33 C34 -45.3(8) . . . . ? O33 C33 C34 O41 -72.8(6) . . . . ? C32 C33 C34 O41 168.2(5) . . . . ? O33 C33 C34 C35 165.5(5) . . . . ? C32 C33 C34 C35 46.4(7) . . . . ? C31 O35 C35 C36 -171.5(5) . . . . ? C31 O35 C35 C34 64.8(6) . . . . ? O41 C34 C35 O35 -170.5(5) . . . . ? C33 C34 C35 O35 -53.0(7) . . . . ? O41 C34 C35 C36 74.7(7) . . . . ? C33 C34 C35 C36 -167.8(5) . . . . ? O35 C35 C36 S1 122.1(4) . . . . ? C34 C35 C36 S1 -121.0(5) . . . . ? C46 S1 C36 C35 97.9(5) . . . . ? Pd1 S1 C36 C35 -148.8(4) . . . . ? C33 C34 O41 C41 141.6(5) . . . . ? C35 C34 O41 C41 -96.3(6) . . . . ? C34 O41 C41 O45 78.4(7) . . . . ? C34 O41 C41 C42 -162.0(5) . . . . ? C45 O45 C41 O41 53.9(7) . . . . ? C45 O45 C41 C42 -67.2(6) . . . . ? C47 O42 C42 C41 64.7(8) . . . . ? C47 O42 C42 C43 -169.1(6) . . . . ? O41 C41 C42 O42 50.2(8) . . . . ? O45 C41 C42 O42 172.2(6) . . . . ? O41 C41 C42 C43 -72.8(7) . . . . ? O45 C41 C42 C43 49.2(8) . . . . ? C48 O43 C43 C44 134.9(7) . . . . ? C48 O43 C43 C42 -100.4(8) . . . . ? O42 C42 C43 O43 71.2(7) . . . . ? C41 C42 C43 O43 -163.2(6) . . . . ? O42 C42 C43 C44 -167.3(6) . . . . ? C41 C42 C43 C44 -41.6(9) . . . . ? O43 C43 C44 O51 -72.5(7) . . . . ? C42 C43 C44 O51 165.2(5) . . . . ? O43 C43 C44 C45 168.4(5) . . . . ? C42 C43 C44 C45 46.2(8) . . . . ? C41 O45 C45 C46 -160.5(5) . . . . ? C41 O45 C45 C44 73.3(6) . . . . ? O51 C44 C45 O45 -176.0(5) . . . . ? C43 C44 C45 O45 -59.0(7) . . . . ? O51 C44 C45 C46 65.5(8) . . . . ? C43 C44 C45 C46 -177.5(6) . . . . ? O45 C45 C46 S1 81.4(5) . . . . ? C44 C45 C46 S1 -160.2(5) . . . . ? C36 S1 C46 C45 -45.8(5) . . . . ? Pd1 S1 C46 C45 -162.9(4) . . . . ? C43 C44 O51 C51 126.1(7) . . . . ? C45 C44 O51 C51 -115.5(7) . . . . ? C44 O51 C51 O55 107.7(7) . . . . ? C44 O51 C51 C52 -129.6(7) . . . . ? C55 O55 C51 O51 61.1(8) . . . . ? C55 O55 C51 C52 -60.7(8) . . . . ? C57 O52 C52 C51 124.0(14) . . . . ? C57 O52 C52 C53 -114.9(14) . . . . ? O51 C51 C52 O52 62.3(9) . . . . ? O55 C51 C52 O52 -175.8(7) . . . . ? O51 C51 C52 C53 -59.8(8) . . . . ? O55 C51 C52 C53 62.2(8) . . . . ? C58 O53 C53 C54 124.0(8) . . . . ? C58 O53 C53 C52 -115.5(8) . . . . ? O52 C52 C53 O53 62.0(8) . . . . ? C51 C52 C53 O53 -175.6(6) . . . . ? O52 C52 C53 C54 -178.1(6) . . . . ? C51 C52 C53 C54 -55.7(8) . . . . ? C1 O1 C54 C53 133.2(6) . . . . ? C1 O1 C54 C55 -102.9(7) . . . . ? O53 C53 C54 O1 -68.9(7) . . . . ? C52 C53 C54 O1 169.7(5) . . . . ? O53 C53 C54 C55 169.2(7) . . . . ? C52 C53 C54 C55 47.9(8) . . . . ? C51 O55 C55 C56 174.0(6) . . . . ? C51 O55 C55 C54 50.7(8) . . . . ? O1 C54 C55 O55 -165.4(6) . . . . ? C53 C54 C55 O55 -45.0(9) . . . . ? O1 C54 C55 C56 75.2(8) . . . . ? C53 C54 C55 C56 -164.4(7) . . . . ? C59 O56 C56 C55 -155.8(8) . . . . ? O55 C55 C56 O56 -71.0(8) . . . . ? C54 C55 C56 O56 52.2(10) . . . . ? C65 O65 C61 O61 54.7(7) . . . . ? C65 O65 C61 C62 -65.3(7) . . . . ? C114 O61 C61 O65 107.8(6) . . . . ? C114 O61 C61 C62 -131.7(5) . . . . ? C67 O62 C62 C63 -171.5(6) . . . . ? C67 O62 C62 C61 68.3(8) . . . . ? O65 C61 C62 O62 179.1(5) . . . . ? O61 C61 C62 O62 57.8(7) . . . . ? O65 C61 C62 C63 59.3(7) . . . . ? O61 C61 C62 C63 -62.0(7) . . . . ? C68 O63 C63 C62 -107.7(8) . . . . ? C68 O63 C63 C64 130.2(8) . . . . ? O62 C62 C63 O63 64.4(7) . . . . ? C61 C62 C63 O63 -171.2(6) . . . . ? O62 C62 C63 C64 -177.8(5) . . . . ? C61 C62 C63 C64 -53.4(7) . . . . ? O63 C63 C64 O71 -68.4(6) . . . . ? C62 C63 C64 O71 171.5(5) . . . . ? O63 C63 C64 C65 169.7(5) . . . . ? C62 C63 C64 C65 49.5(7) . . . . ? C61 O65 C65 C64 58.4(7) . . . . ? C61 O65 C65 C66 179.9(5) . . . . ? O71 C64 C65 O65 -166.1(5) . . . . ? C63 C64 C65 O65 -48.5(7) . . . . ? O71 C64 C65 C66 80.2(6) . . . . ? C63 C64 C65 C66 -162.2(5) . . . . ? O65 C65 C66 S3 122.0(4) . . . . ? C64 C65 C66 S3 -120.8(5) . . . . ? C76 S3 C66 C65 98.0(5) . . . . ? Pd2 S3 C66 C65 -147.3(4) . . . . ? C63 C64 O71 C71 136.1(5) . . . . ? C65 C64 O71 C71 -102.3(6) . . . . ? C75 O75 C71 O71 56.8(6) . . . . ? C75 O75 C71 C72 -65.7(6) . . . . ? C64 O71 C71 O75 74.8(6) . . . . ? C64 O71 C71 C72 -165.3(5) . . . . ? C77 O72 C72 C71 73.4(8) . . . . ? C77 O72 C72 C73 -160.4(7) . . . . ? O75 C71 C72 O72 169.6(5) . . . . ? O71 C71 C72 O72 48.9(7) . . . . ? O75 C71 C72 C73 46.4(7) . . . . ? O71 C71 C72 C73 -74.3(7) . . . . ? C78 O73 C73 C74 134.6(8) . . . . ? C78 O73 C73 C72 -99.5(9) . . . . ? O72 C72 C73 O73 73.8(7) . . . . ? C71 C72 C73 O73 -160.1(6) . . . . ? O72 C72 C73 C74 -165.3(5) . . . . ? C71 C72 C73 C74 -39.2(8) . . . . ? O73 C73 C74 O81 -74.4(6) . . . . ? C72 C73 C74 O81 164.3(5) . . . . ? O73 C73 C74 C75 165.5(5) . . . . ? C72 C73 C74 C75 44.2(7) . . . . ? C71 O75 C75 C76 -162.1(5) . . . . ? C71 O75 C75 C74 72.9(6) . . . . ? O81 C74 C75 O75 -176.7(5) . . . . ? C73 C74 C75 O75 -58.5(6) . . . . ? O81 C74 C75 C76 65.8(7) . . . . ? C73 C74 C75 C76 -175.9(6) . . . . ? O75 C75 C76 S3 86.3(6) . . . . ? C74 C75 C76 S3 -155.3(5) . . . . ? C66 S3 C76 C75 -50.4(6) . . . . ? Pd2 S3 C76 C75 -164.1(4) . . . . ? C73 C74 O81 C81 131.3(5) . . . . ? C75 C74 O81 C81 -109.6(6) . . . . ? C74 O81 C81 O85 98.5(6) . . . . ? C74 O81 C81 C82 -140.5(6) . . . . ? C85 O85 C81 O81 58.0(7) . . . . ? C85 O85 C81 C82 -63.2(6) . . . . ? C87 O82 C82 C83 -139.1(11) . . . . ? C87 O82 C82 C81 96.2(11) . . . . ? O81 C81 C82 O82 57.3(7) . . . . ? O85 C81 C82 O82 -179.0(5) . . . . ? O81 C81 C82 C83 -65.8(7) . . . . ? O85 C81 C82 C83 58.0(7) . . . . ? C88 O83 C83 C84 118.4(8) . . . . ? C88 O83 C83 C82 -120.6(8) . . . . ? O82 C82 C83 O83 65.2(7) . . . . ? C81 C82 C83 O83 -169.9(6) . . . . ? O82 C82 C83 C84 -175.2(5) . . . . ? C81 C82 C83 C84 -50.3(8) . . . . ? O83 C83 C84 O91 -71.6(7) . . . . ? C82 C83 C84 O91 167.7(5) . . . . ? O83 C83 C84 C85 167.6(5) . . . . ? C82 C83 C84 C85 46.9(7) . . . . ? C81 O85 C85 C84 59.8(7) . . . . ? C81 O85 C85 C86 -177.6(5) . . . . ? O91 C84 C85 O85 -169.7(5) . . . . ? C83 C84 C85 O85 -50.3(7) . . . . ? O91 C84 C85 C86 71.2(7) . . . . ? C83 C84 C85 C86 -169.3(6) . . . . ? C89 O86 C86 C85 -154.5(7) . . . . ? O85 C85 C86 O86 -70.8(7) . . . . ? C84 C85 C86 O86 50.2(8) . . . . ? C83 C84 O91 C91 138.9(5) . . . . ? C85 C84 O91 C91 -97.9(6) . . . . ? C84 O91 C91 O95 108.8(6) . . . . ? C84 O91 C91 C92 -131.8(6) . . . . ? C95 O95 C91 O91 53.7(7) . . . . ? C95 O95 C91 C92 -67.6(6) . . . . ? C97 O92 C92 C93 -164.3(8) . . . . ? C97 O92 C92 C91 75.0(9) . . . . ? O91 C91 C92 O92 59.2(7) . . . . ? O95 C91 C92 O92 -178.2(5) . . . . ? O91 C91 C92 C93 -60.1(6) . . . . ? O95 C91 C92 C93 62.5(6) . . . . ? C98 O93 C93 C92 -101.0(7) . . . . ? C98 O93 C93 C94 136.7(7) . . . . ? O92 C92 C93 O93 66.6(7) . . . . ? C91 C92 C93 O93 -170.9(5) . . . . ? O92 C92 C93 C94 -174.4(5) . . . . ? C91 C92 C93 C94 -51.9(7) . . . . ? O93 C93 C94 O101 -71.1(6) . . . . ? C92 C93 C94 O101 166.8(5) . . . . ? O93 C93 C94 C95 165.7(5) . . . . ? C92 C93 C94 C95 43.7(7) . . . . ? C91 O95 C95 C94 57.6(6) . . . . ? C91 O95 C95 C96 180.0(5) . . . . ? O101 C94 C95 O95 -164.0(5) . . . . ? C93 C94 C95 O95 -44.1(7) . . . . ? O101 C94 C95 C96 82.9(6) . . . . ? C93 C94 C95 C96 -157.3(5) . . . . ? O95 C95 C96 S4 123.4(5) . . . . ? C94 C95 C96 S4 -118.6(5) . . . . ? C106 S4 C96 C95 96.6(5) . . . . ? Pd1 S4 C96 C95 -150.1(5) . . . . ? C93 C94 O101 C101 129.1(6) . . . . ? C95 C94 O101 C101 -105.8(6) . . . . ? C94 O101 C101 O105 73.6(6) . . . . ? C94 O101 C101 C102 -167.3(5) . . . . ? C105 O105 C101 O101 57.7(7) . . . . ? C105 O105 C101 C102 -63.0(7) . . . . ? C107 O102 C102 C103 -153.8(8) . . . . ? C107 O102 C102 C101 82.0(10) . . . . ? O101 C101 C102 O102 47.8(8) . . . . ? O105 C101 C102 O102 167.5(5) . . . . ? O101 C101 C102 C103 -72.7(8) . . . . ? O105 C101 C102 C103 47.0(8) . . . . ? C108 O103 C103 C104 125.6(7) . . . . ? C108 O103 C103 C102 -112.2(7) . . . . ? O102 C102 C103 O103 73.3(7) . . . . ? C101 C102 C103 O103 -163.3(6) . . . . ? O102 C102 C103 C104 -167.3(6) . . . . ? C101 C102 C103 C104 -43.9(9) . . . . ? O103 C103 C104 O111 -71.7(6) . . . . ? C102 C103 C104 O111 170.2(5) . . . . ? O103 C103 C104 C105 169.1(5) . . . . ? C102 C103 C104 C105 51.0(7) . . . . ? C101 O105 C105 C106 -160.8(5) . . . . ? C101 O105 C105 C104 72.8(6) . . . . ? O111 C104 C105 O105 -179.4(5) . . . . ? C103 C104 C105 O105 -63.3(6) . . . . ? O111 C104 C105 C106 62.2(7) . . . . ? C103 C104 C105 C106 178.3(6) . . . . ? O105 C105 C106 S4 89.9(5) . . . . ? C104 C105 C106 S4 -151.1(5) . . . . ? C96 S4 C106 C105 -53.0(5) . . . . ? Pd1 S4 C106 C105 -159.8(4) . . . . ? C105 C104 O111 C111 -105.6(6) . . . . ? C103 C104 O111 C111 137.3(5) . . . . ? C115 O115 C111 O111 56.8(7) . . . . ? C115 O115 C111 C112 -62.9(6) . . . . ? C104 O111 C111 O115 102.0(6) . . . . ? C104 O111 C111 C112 -137.3(6) . . . . ? C117 O112 C112 C113 -106.0(8) . . . . ? C117 O112 C112 C111 133.2(7) . . . . ? O115 C111 C112 O112 -177.1(5) . . . . ? O111 C111 C112 O112 61.5(7) . . . . ? O115 C111 C112 C113 60.7(7) . . . . ? O111 C111 C112 C113 -60.8(7) . . . . ? C118 O113 C113 C112 -119.1(7) . . . . ? C118 O113 C113 C114 119.5(6) . . . . ? O112 C112 C113 O113 64.3(7) . . . . ? C111 C112 C113 O113 -174.4(5) . . . . ? O112 C112 C113 C114 -175.8(5) . . . . ? C111 C112 C113 C114 -54.5(7) . . . . ? C61 O61 C114 C115 -101.0(6) . . . . ? C61 O61 C114 C113 137.4(5) . . . . ? O113 C113 C114 O61 -68.6(6) . . . . ? C112 C113 C114 O61 170.8(5) . . . . ? O113 C113 C114 C115 170.5(5) . . . . ? C112 C113 C114 C115 49.9(7) . . . . ? C111 O115 C115 C114 57.5(7) . . . . ? C111 O115 C115 C116 -178.9(5) . . . . ? O61 C114 C115 O115 -168.9(5) . . . . ? C113 C114 C115 O115 -49.8(7) . . . . ? O61 C114 C115 C116 71.5(7) . . . . ? C113 C114 C115 C116 -169.4(5) . . . . ? C119 O68 C116 C115 -160.5(6) . . . . ? O115 C115 C116 O68 -69.6(7) . . . . ? C114 C115 C116 O68 53.0(7) . . . . ? Cl6A C201 C202 Cl8A -64.5(14) . . . . ? Cl5A C201 C202 Cl8A 58.3(13) . . . . ? Cl6A C201 C202 Cl7A 66.8(12) . . . . ? Cl5A C201 C202 Cl7A -170.3(8) . . . . ? Cl7B C203 C204 Cl8B -57.9(16) . . . . ? Cl6B C203 C204 Cl8B 69.3(18) . . . . ? Cl7B C203 C204 Cl5B -178.0(13) . . . . ? Cl6B C203 C204 Cl5B -50.9(17) . . . . ? C206 Cl11 Cl13 Cl14 -87.3(12) . . . . ? C206 Cl11 Cl13 C205 -41.5(12) . . . . ? C205 Cl12 Cl14 Cl13 -3.0(11) . . . . ? C206 Cl13 Cl14 Cl12 -7.1(14) . . . . ? Cl11 Cl13 Cl14 Cl12 66.4(12) . . . . ? C205 Cl13 Cl14 Cl12 3.0(11) . . . . ? C206 Cl13 Cl14 C205 -10.0(13) . . . . ? Cl11 Cl13 Cl14 C205 63.4(10) . . . . ? Cl14 Cl12 C205 C206 24(3) . . . . ? Cl14 Cl12 C205 Cl10 -114.5(10) . . . . ? Cl14 Cl12 C205 Cl13 2.3(9) . . . . ? Cl12 Cl14 C205 C206 -167.9(17) . . . . ? Cl13 Cl14 C205 C206 9.6(12) . . . . ? Cl13 Cl14 C205 Cl12 177.5(9) . . . . ? Cl12 Cl14 C205 Cl10 77.1(11) . . . . ? Cl13 Cl14 C205 Cl10 -105.4(12) . . . . ? Cl12 Cl14 C205 Cl13 -177.5(9) . . . . ? Cl11 Cl13 C205 C206 59.9(14) . . . . ? Cl14 Cl13 C205 C206 -166.3(17) . . . . ? C206 Cl13 C205 Cl12 164(2) . . . . ? Cl11 Cl13 C205 Cl12 -135.8(11) . . . . ? Cl14 Cl13 C205 Cl12 -2.0(7) . . . . ? C206 Cl13 C205 Cl10 -91.0(18) . . . . ? Cl11 Cl13 C205 Cl10 -31.1(12) . . . . ? Cl14 Cl13 C205 Cl10 102.7(13) . . . . ? C206 Cl13 C205 Cl14 166.3(17) . . . . ? Cl11 Cl13 C205 Cl14 -133.8(8) . . . . ? Cl11 Cl13 C206 C205 -114.5(14) . . . . ? Cl14 Cl13 C206 C205 11.1(14) . . . . ? Cl11 Cl13 C206 Cl9 61(5) . . . . ? Cl14 Cl13 C206 Cl9 -173(5) . . . . ? C205 Cl13 C206 Cl9 176(6) . . . . ? Cl14 Cl13 C206 Cl11 125.5(7) . . . . ? C205 Cl13 C206 Cl11 114.5(14) . . . . ? Cl12 C205 C206 Cl13 -31(4) . . . . ? Cl10 C205 C206 Cl13 105.7(14) . . . . ? Cl14 C205 C206 Cl13 -12.3(15) . . . . ? Cl12 C205 C206 Cl9 150(3) . . . . ? Cl10 C205 C206 Cl9 -73.0(16) . . . . ? Cl14 C205 C206 Cl9 169.0(12) . . . . ? Cl13 C205 C206 Cl9 -179(2) . . . . ? Cl12 C205 C206 Cl11 -89(4) . . . . ? Cl10 C205 C206 Cl11 48.0(18) . . . . ? Cl14 C205 C206 Cl11 -70.0(17) . . . . ? Cl13 C205 C206 Cl11 -57.7(11) . . . . ? Cl13 Cl11 C206 C205 77.3(16) . . . . ? Cl13 Cl11 C206 Cl9 -162.6(18) . . . . ? Cl17 C207 C208 Cl15 -67(2) . . . . ? Cl18 C207 C208 Cl15 174.9(9) . . . . ? Cl17 C207 C208 Cl16 -177.9(18) . . . . ? Cl18 C207 C208 Cl16 64(3) . . . . ? _diffrn_measured_fraction_theta_max 0.997 _diffrn_reflns_theta_full 27.00 _diffrn_measured_fraction_theta_full 0.997 _refine_diff_density_max 2.087 _refine_diff_density_min -0.984 _refine_diff_density_rms 0.129 # Attachment 'ad296bis_rev.cif' data_ad296bis _database_code_depnum_ccdc_archive 'CCDC 282983' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C108 H190 Ag2 B2 F8 O57 S4' _chemical_formula_weight 2918.20 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 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' _symmetry_cell_setting Monoclinic _symmetry_space_group_name_H-M P21 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y+1/2, -z' _cell_length_a 16.4968(2) _cell_length_b 15.7557(2) _cell_length_c 27.3215(4) _cell_angle_alpha 90.00 _cell_angle_beta 102.9940(10) _cell_angle_gamma 90.00 _cell_volume 6919.53(16) _cell_formula_units_Z 2 _cell_measurement_temperature 120(1) _cell_measurement_reflns_used ? _cell_measurement_theta_min ? _cell_measurement_theta_max ? _exptl_crystal_description prism _exptl_crystal_colour colorless _exptl_crystal_size_max 0.24 _exptl_crystal_size_mid 0.22 _exptl_crystal_size_min 0.14 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.401 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 3068 _exptl_absorpt_coefficient_mu 0.442 _exptl_absorpt_correction_type none _exptl_absorpt_correction_T_min ? _exptl_absorpt_correction_T_max ? _exptl_absorpt_process_details ? _exptl_special_details ; ? ; _diffrn_ambient_temperature 293(2) _diffrn_radiation_wavelength 0.71069 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type Nonius_KappaCCD _diffrn_measurement_method 'Area detector scans (see text)' _diffrn_detector_area_resol_mean 19.24 _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 31473 _diffrn_reflns_av_R_equivalents 0.0000 _diffrn_reflns_av_sigmaI/netI 0.0587 _diffrn_reflns_limit_h_min -21 _diffrn_reflns_limit_h_max 21 _diffrn_reflns_limit_k_min -20 _diffrn_reflns_limit_k_max 20 _diffrn_reflns_limit_l_min -35 _diffrn_reflns_limit_l_max 35 _diffrn_reflns_theta_min 1.50 _diffrn_reflns_theta_max 27.48 _reflns_number_total 31473 _reflns_number_gt 23660 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Nonius (1999)' _computing_cell_refinement 'HKL Scalepack (Otwinowski & Minor 1997)' _computing_data_reduction 'HKL Denzo and Scalepack (Otwinowski & Minor 1997)' _computing_structure_solution 'SIR-97_(Altomare & al., 1998)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'PLATON_(Spek, 1998)' _computing_publication_material 'SHELXL-97 (Sheldrick, 1997)' _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 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^)+(0.1056P)^2^+12.6345P] 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 -0.030(16) _refine_ls_number_reflns 31473 _refine_ls_number_parameters 1630 _refine_ls_number_restraints 1 _refine_ls_R_factor_all 0.0850 _refine_ls_R_factor_gt 0.0519 _refine_ls_wR_factor_ref 0.1563 _refine_ls_wR_factor_gt 0.1287 _refine_ls_goodness_of_fit_ref 0.821 _refine_ls_restrained_S_all 0.821 _refine_ls_shift/su_max 1.137 _refine_ls_shift/su_mean 0.066 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 O201 O 0.1227(7) 1.5172(6) 0.8835(2) 0.159(3) Uani 1 1 d . . . C201 C 0.0698(6) 1.5455(11) 0.7959(4) 0.152(6) Uani 1 1 d . . . H20A H 0.0170 1.5378 0.8046 0.228 Uiso 1 1 calc R . . H20B H 0.0732 1.5087 0.7685 0.228 Uiso 1 1 calc R . . H20C H 0.0751 1.6034 0.7862 0.228 Uiso 1 1 calc R . . C202 C 0.1422(7) 1.5234(10) 0.8429(3) 0.114(4) Uani 1 1 d . . . C203 C 0.2016(12) 1.5413(8) 0.8389(4) 0.154(6) Uani 1 1 d . . . H20D H 0.2346 1.5584 0.8715 0.184 Uiso 1 1 calc R . . H20E H 0.1964 1.5900 0.8167 0.184 Uiso 1 1 calc R . . C204 C 0.2487(4) 1.4676(5) 0.8171(3) 0.071(2) Uani 1 1 d . . . H20F H 0.3060 1.4830 0.8206 0.106 Uiso 1 1 calc R . . H20G H 0.2233 1.4591 0.7822 0.106 Uiso 1 1 calc R . . H20H H 0.2453 1.4161 0.8353 0.106 Uiso 1 1 calc R . . O301 O 0.3464(5) 1.0308(4) 0.61658(18) 0.105(2) Uani 1 1 d . . . C301 C 0.2411(6) 1.0149(6) 0.6645(4) 0.116(4) Uani 1 1 d . . . H30A H 0.2030 1.0068 0.6327 0.173 Uiso 1 1 calc R . . H30B H 0.2260 1.0650 0.6804 0.173 Uiso 1 1 calc R . . H30C H 0.2389 0.9666 0.6856 0.173 Uiso 1 1 calc R . . C302 C 0.3332(4) 1.0253(4) 0.6560(2) 0.0542(15) Uani 1 1 d . . . C303 C 0.3950(4) 1.0403(7) 0.7049(3) 0.083(2) Uani 1 1 d . . . H30D H 0.3856 0.9993 0.7296 0.100 Uiso 1 1 calc R . . H30E H 0.3864 1.0965 0.7173 0.100 Uiso 1 1 calc R . . C304 C 0.4805(6) 1.0330(6) 0.6994(4) 0.106(3) Uani 1 1 d . . . H30F H 0.5179 1.0414 0.7315 0.158 Uiso 1 1 calc R . . H30G H 0.4909 1.0752 0.6762 0.158 Uiso 1 1 calc R . . H30H H 0.4892 0.9776 0.6870 0.158 Uiso 1 1 calc R . . O401 O 0.1313(4) 1.4878(3) 0.6931(2) 0.0776(14) Uani 1 1 d . . . H40E H 0.0995 1.5104 0.6544 0.050 Uiso 1 1 d . . . H40F H 0.1613 1.4386 0.7055 0.050 Uiso 1 1 d . . . O402 O 0.6808(2) 1.6777(2) 0.92297(14) 0.0437(8) Uani 1 1 d . . . H40A H 0.7083 1.6373 0.9470 0.050 Uiso 1 1 d . . . H40B H 0.6296 1.6567 0.8974 0.050 Uiso 1 1 d . . . O403 O 0.2095(2) 1.6260(3) 0.45536(15) 0.0552(11) Uani 1 1 d . . . H40C H 0.1667 1.6131 0.4311 0.050 Uiso 1 1 d . . . H40D H 0.2085 1.6115 0.4895 0.050 Uiso 1 1 d . . . B1 B 0.2876(3) 1.9959(4) 0.9882(2) 0.0358(12) Uani 1 1 d . . . F1 F 0.2465(2) 2.0143(3) 1.02590(14) 0.0696(11) Uani 1 1 d . . . F2 F 0.2308(2) 1.9999(2) 0.94185(12) 0.0506(8) Uani 1 1 d . . . F3 F 0.32262(19) 1.91642(19) 0.99554(12) 0.0459(7) Uani 1 1 d . . . F4 F 0.34890(19) 2.0563(2) 0.99002(14) 0.0551(9) Uani 1 1 d . . . B2 B 0.1644(4) 1.5056(4) 0.5615(2) 0.0437(15) Uani 1 1 d . . . F5 F 0.1451(2) 1.58516(19) 0.54075(12) 0.0469(8) Uani 1 1 d . . . F6 F 0.2314(2) 1.5091(2) 0.60144(13) 0.0600(10) Uani 1 1 d . . . F7 F 0.0956(3) 1.4756(3) 0.57801(18) 0.0846(13) Uani 1 1 d . . . F8 F 0.1768(3) 1.4494(2) 0.52563(14) 0.0710(12) Uani 1 1 d . . . Ag1 Ag 0.17373(2) 1.52865(2) 0.971438(14) 0.03789(10) Uani 1 1 d . . . S1 S 0.13819(7) 1.67299(7) 0.99668(4) 0.0277(2) Uani 1 1 d . . . S2 S 0.21711(7) 1.39233(7) 1.01404(4) 0.0274(2) Uani 1 1 d . . . O1 O -0.10869(17) 1.5405(2) 0.87169(11) 0.0292(6) Uani 1 1 d . . . O2 O -0.2208(2) 1.6341(2) 0.79850(13) 0.0373(8) Uani 1 1 d . . . O3 O -0.1220(2) 1.7765(2) 0.79251(13) 0.0395(8) Uani 1 1 d . . . O5 O -0.09260(18) 1.6567(2) 0.92677(12) 0.0294(7) Uani 1 1 d . . . O11 O 0.03831(18) 1.76486(19) 0.85192(12) 0.0280(6) Uani 1 1 d . . . O12 O 0.0968(2) 1.8720(3) 0.78529(14) 0.0443(9) Uani 1 1 d . . . O13 O 0.2721(2) 1.8642(2) 0.82181(13) 0.0383(8) Uani 1 1 d . . . O15 O 0.1225(2) 1.8330(2) 0.91983(12) 0.0305(7) Uani 1 1 d . . . O21 O 0.31819(18) 1.7416(2) 0.90019(12) 0.0291(7) Uani 1 1 d . . . O22 O 0.4599(2) 1.7777(2) 0.86081(13) 0.0376(8) Uani 1 1 d . . . O23 O 0.52152(19) 1.6133(2) 0.86994(13) 0.0354(7) Uani 1 1 d . . . O25 O 0.4058(2) 1.7085(2) 0.97767(12) 0.0310(7) Uani 1 1 d . . . O26 O 0.3325(2) 1.5900(3) 1.03774(13) 0.0420(8) Uani 1 1 d . . . O31 O 0.43657(18) 1.4997(2) 0.92200(12) 0.0301(7) Uani 1 1 d . . . O32 O 0.5305(2) 1.3888(2) 0.87470(14) 0.0389(8) Uani 1 1 d . . . O33 O 0.4417(2) 1.2284(2) 0.87677(13) 0.0354(7) Uani 1 1 d . . . O35 O 0.43605(19) 1.3975(2) 0.98408(12) 0.0297(7) Uani 1 1 d . . . O41 O 0.28538(19) 1.26619(19) 0.89477(12) 0.0280(7) Uani 1 1 d . . . O42 O 0.2083(2) 1.1469(2) 0.82273(13) 0.0374(8) Uani 1 1 d . . . O43 O 0.0362(2) 1.1531(2) 0.82952(12) 0.0365(8) Uani 1 1 d . . . O45 O 0.21166(19) 1.21385(19) 0.95146(12) 0.0287(7) Uani 1 1 d . . . O51 O 0.00857(18) 1.2967(2) 0.88569(11) 0.0270(7) Uani 1 1 d . . . O52 O -0.1467(2) 1.2561(2) 0.81928(13) 0.0386(8) Uani 1 1 d . . . O53 O -0.2141(2) 1.4203(2) 0.81142(13) 0.0379(8) Uani 1 1 d . . . O55 O -0.06394(19) 1.3432(2) 0.94522(12) 0.0286(7) Uani 1 1 d . . . O56 O 0.0283(2) 1.4691(2) 1.01360(13) 0.0412(8) Uani 1 1 d . . . C1 C -0.1472(3) 1.6127(3) 0.88660(19) 0.0298(10) Uani 1 1 d . . . H1 H -0.1972 1.5952 0.8977 0.036 Uiso 1 1 calc R . . C2 C -0.1721(3) 1.6733(3) 0.84245(18) 0.0305(10) Uani 1 1 d . . . H2 H -0.2041 1.7201 0.8523 0.037 Uiso 1 1 calc R . . C3 C -0.0962(3) 1.7094(3) 0.82758(17) 0.0312(10) Uani 1 1 d . . . H3 H -0.0701 1.6647 0.8114 0.037 Uiso 1 1 calc R . . C4 C -0.0320(3) 1.7443(3) 0.87245(17) 0.0283(9) Uani 1 1 d . . . H4 H -0.0538 1.7966 0.8842 0.034 Uiso 1 1 calc R . . C5 C -0.0134(3) 1.6799(3) 0.91599(16) 0.0271(9) Uani 1 1 d . . . H5 H 0.0143 1.6296 0.9063 0.033 Uiso 1 1 calc R . . C6 C 0.0339(3) 1.7129(3) 0.96796(16) 0.0278(9) Uani 1 1 d . . . H6A H -0.0010 1.7019 0.9915 0.033 Uiso 1 1 calc R . . H6B H 0.0382 1.7740 0.9653 0.033 Uiso 1 1 calc R . . C7 C -0.3023(3) 1.6090(4) 0.8038(2) 0.0422(12) Uani 1 1 d . . . H7A H -0.3319 1.5829 0.7733 0.063 Uiso 1 1 calc R . . H7B H -0.3323 1.6582 0.8108 0.063 Uiso 1 1 calc R . . H7C H -0.2971 1.5693 0.8310 0.063 Uiso 1 1 calc R . . C8 C -0.0956(4) 1.7667(4) 0.7469(2) 0.0533(15) Uani 1 1 d . . . H8A H -0.1150 1.8140 0.7252 0.080 Uiso 1 1 calc R . . H8B H -0.1180 1.7150 0.7308 0.080 Uiso 1 1 calc R . . H8C H -0.0360 1.7646 0.7539 0.080 Uiso 1 1 calc R . . C11 C 0.0775(3) 1.8416(3) 0.86937(18) 0.0293(10) Uani 1 1 d . . . H11 H 0.0343 1.8847 0.8684 0.035 Uiso 1 1 calc R . . C12 C 0.1350(3) 1.8722(3) 0.83708(18) 0.0337(11) Uani 1 1 d . . . H12 H 0.1510 1.9308 0.8468 0.040 Uiso 1 1 calc R . . C13 C 0.2145(3) 1.8197(3) 0.84380(18) 0.0305(10) Uani 1 1 d . . . H13 H 0.2014 1.7652 0.8266 0.037 Uiso 1 1 calc R . . C14 C 0.2537(3) 1.8034(3) 0.89905(17) 0.0279(10) Uani 1 1 d . . . H14 H 0.2772 1.8560 0.9155 0.033 Uiso 1 1 calc R . . C15 C 0.1863(3) 1.7689(3) 0.92387(17) 0.0295(9) Uani 1 1 d . . . H15 H 0.1617 1.7184 0.9055 0.035 Uiso 1 1 calc R . . C16 C 0.2110(3) 1.7476(3) 0.97915(17) 0.0299(10) Uani 1 1 d . . . H16A H 0.2125 1.7992 0.9987 0.036 Uiso 1 1 calc R . . H16B H 0.2664 1.7231 0.9867 0.036 Uiso 1 1 calc R . . C17 C 0.0412(5) 1.9412(5) 0.7710(3) 0.082(2) Uani 1 1 d . . . H17A H 0.0166 1.9378 0.7357 0.124 Uiso 1 1 calc R . . H17B H 0.0712 1.9937 0.7781 0.124 Uiso 1 1 calc R . . H17C H -0.0018 1.9389 0.7895 0.124 Uiso 1 1 calc R . . C18 C 0.2913(3) 1.8227(4) 0.7798(2) 0.0511(15) Uani 1 1 d . . . H18A H 0.3305 1.8563 0.7669 0.077 Uiso 1 1 calc R . . H18B H 0.2414 1.8157 0.7541 0.077 Uiso 1 1 calc R . . H18C H 0.3151 1.7681 0.7898 0.077 Uiso 1 1 calc R . . C21 C 0.3954(3) 1.7572(3) 0.93301(18) 0.0306(10) Uani 1 1 d . . . H21 H 0.4002 1.8177 0.9415 0.037 Uiso 1 1 calc R . . C22 C 0.4641(3) 1.7321(3) 0.90606(18) 0.0298(10) Uani 1 1 d . . . H22 H 0.5185 1.7420 0.9286 0.036 Uiso 1 1 calc R . . C23 C 0.4559(3) 1.6387(3) 0.89287(18) 0.0301(10) Uani 1 1 d . . . H23 H 0.4026 1.6294 0.8691 0.036 Uiso 1 1 calc R . . C24 C 0.4587(3) 1.5844(3) 0.93972(19) 0.0298(10) Uani 1 1 d . . . H24 H 0.5153 1.5845 0.9607 0.036 Uiso 1 1 calc R . . C25 C 0.3981(3) 1.6179(3) 0.97006(18) 0.0302(10) Uani 1 1 d . . . H25 H 0.3412 1.6053 0.9516 0.036 Uiso 1 1 calc R . . C26 C 0.4101(3) 1.5824(3) 1.02277(18) 0.0342(10) Uani 1 1 d . . . H26A H 0.4268 1.5234 1.0233 0.041 Uiso 1 1 calc R . . H26B H 0.4531 1.6139 1.0457 0.041 Uiso 1 1 calc R . . C27 C 0.4807(5) 1.8643(4) 0.8681(3) 0.0635(19) Uani 1 1 d . . . H27A H 0.4767 1.8911 0.8361 0.095 Uiso 1 1 calc R . . H27B H 0.5366 1.8695 0.8877 0.095 Uiso 1 1 calc R . . H27C H 0.4431 1.8912 0.8854 0.095 Uiso 1 1 calc R . . C28 C 0.4928(3) 1.5821(4) 0.8204(2) 0.0477(13) Uani 1 1 d . . . H28A H 0.5395 1.5660 0.8069 0.072 Uiso 1 1 calc R . . H28B H 0.4615 1.6255 0.7998 0.072 Uiso 1 1 calc R . . H28C H 0.4578 1.5335 0.8210 0.072 Uiso 1 1 calc R . . C29 C 0.3404(5) 1.5718(5) 1.0890(2) 0.0630(18) Uani 1 1 d . . . H29A H 0.2872 1.5776 1.0973 0.094 Uiso 1 1 calc R . . H29B H 0.3792 1.6107 1.1088 0.094 Uiso 1 1 calc R . . H29C H 0.3602 1.5148 1.0957 0.094 Uiso 1 1 calc R . . C31 C 0.4800(3) 1.4327(3) 0.95001(18) 0.0309(10) Uani 1 1 d . . . H31 H 0.5334 1.4544 0.9692 0.037 Uiso 1 1 calc R . . C32 C 0.4972(3) 1.3602(3) 0.91596(19) 0.0318(10) Uani 1 1 d . . . H32 H 0.5375 1.3213 0.9364 0.038 Uiso 1 1 calc R . . C33 C 0.4198(3) 1.3101(3) 0.89250(18) 0.0273(9) Uani 1 1 d . . . H33 H 0.3885 1.3410 0.8632 0.033 Uiso 1 1 calc R . . C34 C 0.3627(3) 1.2919(3) 0.92791(17) 0.0277(9) Uani 1 1 d . . . H34 H 0.3852 1.2438 0.9495 0.033 Uiso 1 1 calc R . . C35 C 0.3519(3) 1.3679(3) 0.96145(17) 0.0274(9) Uani 1 1 d . . . H35 H 0.3196 1.4130 0.9413 0.033 Uiso 1 1 calc R . . C36 C 0.3167(3) 1.3483(3) 1.00802(17) 0.0301(10) Uani 1 1 d . . . H36A H 0.3581 1.3664 1.0373 0.036 Uiso 1 1 calc R . . H36B H 0.3125 1.2870 1.0102 0.036 Uiso 1 1 calc R . . C37 C 0.6150(3) 1.4107(5) 0.8869(2) 0.0577(17) Uani 1 1 d . . . H37A H 0.6318 1.4287 0.8571 0.087 Uiso 1 1 calc R . . H37B H 0.6473 1.3623 0.9010 0.087 Uiso 1 1 calc R . . H37C H 0.6237 1.4560 0.9110 0.087 Uiso 1 1 calc R . . C38 C 0.4495(4) 1.2228(4) 0.8267(2) 0.0511(14) Uani 1 1 d . . . H38A H 0.4645 1.1658 0.8199 0.077 Uiso 1 1 calc R . . H38B H 0.4919 1.2612 0.8215 0.077 Uiso 1 1 calc R . . H38C H 0.3975 1.2374 0.8046 0.077 Uiso 1 1 calc R . . C41 C 0.2492(3) 1.1935(3) 0.91084(17) 0.0280(9) Uani 1 1 d . . . H41 H 0.2928 1.1510 0.9222 0.034 Uiso 1 1 calc R . . C42 C 0.1826(3) 1.1553(3) 0.86872(17) 0.0309(10) Uani 1 1 d . . . H42 H 0.1699 1.0984 0.8794 0.037 Uiso 1 1 calc R . . C43 C 0.1016(3) 1.2054(3) 0.85684(18) 0.0302(10) Uani 1 1 d . . . H43 H 0.1085 1.2542 0.8359 0.036 Uiso 1 1 calc R . . C44 C 0.0748(3) 1.2374(3) 0.90344(17) 0.0271(9) Uani 1 1 d . . . H44 H 0.0545 1.1899 0.9206 0.033 Uiso 1 1 calc R . . C45 C 0.1500(3) 1.2787(3) 0.93846(16) 0.0260(9) Uani 1 1 d . . . H45 H 0.1716 1.3240 0.9203 0.031 Uiso 1 1 calc R . . C46 C 0.1387(3) 1.3130(3) 0.98810(17) 0.0282(9) Uani 1 1 d . . . H46A H 0.1420 1.2666 1.0118 0.034 Uiso 1 1 calc R . . H46B H 0.0839 1.3383 0.9834 0.034 Uiso 1 1 calc R . . C47 C 0.2731(3) 1.0857(4) 0.8252(2) 0.0484(14) Uani 1 1 d . . . H47A H 0.2883 1.0828 0.7933 0.073 Uiso 1 1 calc R . . H47B H 0.2538 1.0310 0.8332 0.073 Uiso 1 1 calc R . . H47C H 0.3206 1.1020 0.8507 0.073 Uiso 1 1 calc R . . C48 C 0.0089(3) 1.1739(4) 0.77869(19) 0.0464(13) Uani 1 1 d . . . H48A H -0.0347 1.1357 0.7632 0.070 Uiso 1 1 calc R . . H48B H 0.0545 1.1691 0.7623 0.070 Uiso 1 1 calc R . . H48C H -0.0117 1.2311 0.7757 0.070 Uiso 1 1 calc R . . C51 C -0.0630(3) 1.2881(3) 0.90423(17) 0.0300(10) Uani 1 1 d . . . H51 H -0.0669 1.2293 0.9152 0.036 Uiso 1 1 calc R . . C52 C -0.1401(3) 1.3083(3) 0.86207(18) 0.0324(10) Uani 1 1 d . . . H52 H -0.1900 1.3002 0.8754 0.039 Uiso 1 1 calc R . . C53 C -0.1372(3) 1.3992(3) 0.84607(18) 0.0322(10) Uani 1 1 d . . . H53 H -0.0908 1.4069 0.8295 0.039 Uiso 1 1 calc R . . C54 C -0.1270(3) 1.4595(3) 0.89030(17) 0.0273(9) Uani 1 1 d . . . H54 H -0.1791 1.4627 0.9018 0.033 Uiso 1 1 calc R . . C55 C -0.0557(3) 1.4317(3) 0.93376(17) 0.0276(9) Uani 1 1 d . . . H55 H -0.0027 1.4403 0.9240 0.033 Uiso 1 1 calc R . . C56 C -0.0534(3) 1.4783(3) 0.98264(17) 0.0299(10) Uani 1 1 d . . . H56A H -0.0662 1.5378 0.9761 0.036 Uiso 1 1 calc R . . H56B H -0.0942 1.4544 0.9993 0.036 Uiso 1 1 calc R . . C57 C -0.1722(4) 1.1722(4) 0.8258(2) 0.0506(14) Uani 1 1 d . . . H57A H -0.1754 1.1408 0.7953 0.076 Uiso 1 1 calc R . . H57B H -0.2258 1.1730 0.8339 0.076 Uiso 1 1 calc R . . H57C H -0.1326 1.1457 0.8526 0.076 Uiso 1 1 calc R . . C58 C -0.2053(4) 1.4312(4) 0.7611(2) 0.0547(15) Uani 1 1 d . . . H58A H -0.2584 1.4451 0.7398 0.082 Uiso 1 1 calc R . . H58B H -0.1850 1.3796 0.7495 0.082 Uiso 1 1 calc R . . H58C H -0.1666 1.4763 0.7599 0.082 Uiso 1 1 calc R . . C59 C 0.0361(3) 1.5088(3) 1.06061(18) 0.0412(12) Uani 1 1 d . . . H59A H 0.0918 1.5013 1.0802 0.062 Uiso 1 1 calc R . . H59B H -0.0025 1.4838 1.0780 0.062 Uiso 1 1 calc R . . H59C H 0.0244 1.5683 1.0558 0.062 Uiso 1 1 calc R . . Ag2 Ag 0.31958(2) 1.03818(2) 0.525054(14) 0.03515(9) Uani 1 1 d . . . S101 S 0.34096(7) 1.18729(7) 0.50097(4) 0.0279(2) Uani 1 1 d . . . S102 S 0.30247(7) 0.89411(7) 0.48816(4) 0.0286(2) Uani 1 1 d . . . O101 O 0.62361(19) 1.0844(2) 0.62255(13) 0.0304(7) Uani 1 1 d . . . O102 O 0.73082(19) 1.2049(2) 0.68217(13) 0.0406(8) Uani 1 1 d . . . O103 O 0.6022(2) 1.3152(2) 0.69646(13) 0.0387(8) Uani 1 1 d . . . O105 O 0.57568(19) 1.1908(2) 0.56299(12) 0.0305(7) Uani 1 1 d . . . O111 O 0.44350(18) 1.26754(19) 0.64675(12) 0.0271(6) Uani 1 1 d . . . O112 O 0.37902(19) 1.3412(2) 0.72343(13) 0.0348(7) Uani 1 1 d . . . O113 O 0.2040(2) 1.3222(2) 0.68981(13) 0.0357(8) Uani 1 1 d . . . O115 O 0.34613(18) 1.33720(19) 0.58623(12) 0.0285(7) Uani 1 1 d . . . O121 O 0.16002(17) 1.22082(19) 0.60154(11) 0.0269(6) Uani 1 1 d . . . O122 O 0.0107(2) 1.2397(2) 0.63643(13) 0.0346(7) Uani 1 1 d . . . O123 O -0.05834(19) 1.0782(2) 0.60770(12) 0.0318(7) Uani 1 1 d . . . O125 O 0.07996(19) 1.1937(2) 0.52055(12) 0.0285(7) Uani 1 1 d . . . O126 O 0.1659(2) 1.0895(2) 0.45921(13) 0.0393(8) Uani 1 1 d . . . O131 O 0.05923(18) 0.97782(19) 0.56870(12) 0.0263(7) Uani 1 1 d . . . O132 O -0.03376(18) 0.8596(2) 0.60998(13) 0.0323(7) Uani 1 1 d . . . O133 O 0.0917(2) 0.7272(2) 0.63150(13) 0.0366(8) Uani 1 1 d . . . O135 O 0.08108(18) 0.8767(2) 0.51062(12) 0.0286(7) Uani 1 1 d . . . O141 O 0.24251(18) 0.7868(2) 0.61352(12) 0.0276(7) Uani 1 1 d . . . O142 O 0.3315(2) 0.7010(2) 0.69903(13) 0.0361(8) Uani 1 1 d . . . O143 O 0.5011(2) 0.7257(2) 0.69668(13) 0.0390(8) Uani 1 1 d . . . O145 O 0.32831(19) 0.73017(19) 0.56563(12) 0.0283(7) Uani 1 1 d . . . O151 O 0.52256(18) 0.8415(2) 0.62134(12) 0.0278(7) Uani 1 1 d . . . O152 O 0.6858(2) 0.8097(2) 0.68140(13) 0.0347(7) Uani 1 1 d . . . O153 O 0.7548(2) 0.9731(2) 0.67391(13) 0.0374(8) Uani 1 1 d . . . O155 O 0.5833(2) 0.8805(2) 0.55534(12) 0.0300(7) Uani 1 1 d . . . O156 O 0.4831(3) 0.9941(3) 0.48373(14) 0.0537(11) Uani 1 1 d . . . C101 C 0.6437(3) 1.1604(3) 0.60124(18) 0.0297(10) Uani 1 1 d . . . H101 H 0.6924 1.1514 0.5869 0.036 Uiso 1 1 calc R . . C102 C 0.6635(3) 1.2277(3) 0.64192(19) 0.0328(10) Uani 1 1 d . . . H102 H 0.6779 1.2804 0.6269 0.039 Uiso 1 1 calc R . . C103 C 0.5890(3) 1.2440(3) 0.66366(18) 0.0313(10) Uani 1 1 d . . . H103 H 0.5775 1.1937 0.6821 0.038 Uiso 1 1 calc R . . C104 C 0.5117(3) 1.2660(3) 0.62227(18) 0.0281(10) Uani 1 1 d . . . H104 H 0.5189 1.3230 0.6095 0.034 Uiso 1 1 calc R . . C105 C 0.4977(3) 1.2027(3) 0.57799(17) 0.0277(9) Uani 1 1 d . . . H105 H 0.4768 1.1484 0.5876 0.033 Uiso 1 1 calc R . . C106 C 0.4420(3) 1.2354(3) 0.52765(17) 0.0298(10) Uani 1 1 d . . . H10A H 0.4748 1.2312 0.5024 0.036 Uiso 1 1 calc R . . H10B H 0.4323 1.2953 0.5321 0.036 Uiso 1 1 calc R . . C107 C 0.8094(3) 1.2184(5) 0.6710(2) 0.0651(19) Uani 1 1 d . . . H10C H 0.8524 1.2018 0.6992 0.098 Uiso 1 1 calc R . . H10D H 0.8156 1.2774 0.6639 0.098 Uiso 1 1 calc R . . H10E H 0.8136 1.1852 0.6422 0.098 Uiso 1 1 calc R . . C108 C 0.6212(4) 1.2925(5) 0.7485(2) 0.0543(15) Uani 1 1 d . . . H10F H 0.6295 1.3430 0.7686 0.081 Uiso 1 1 calc R . . H10G H 0.6710 1.2588 0.7559 0.081 Uiso 1 1 calc R . . H10H H 0.5760 1.2604 0.7559 0.081 Uiso 1 1 calc R . . C111 C 0.3944(3) 1.3404(3) 0.63588(17) 0.0271(9) Uani 1 1 d . . . H111 H 0.4313 1.3897 0.6388 0.033 Uiso 1 1 calc R . . C112 C 0.3368(3) 1.3523(3) 0.67251(18) 0.0315(10) Uani 1 1 d . . . H112 H 0.3155 1.4105 0.6687 0.038 Uiso 1 1 calc R . . C113 C 0.2621(3) 1.2923(3) 0.66276(17) 0.0287(9) Uani 1 1 d . . . H113 H 0.2809 1.2356 0.6750 0.034 Uiso 1 1 calc R . . C114 C 0.2211(3) 1.2866(3) 0.60679(17) 0.0248(9) Uani 1 1 d . . . H114 H 0.1947 1.3408 0.5948 0.030 Uiso 1 1 calc R . . C115 C 0.2897(3) 1.2658(3) 0.57936(17) 0.0257(9) Uani 1 1 d . . . H115 H 0.3199 1.2155 0.5949 0.031 Uiso 1 1 calc R . . C116 C 0.2656(3) 1.2529(3) 0.52298(16) 0.0274(9) Uani 1 1 d . . . H11A H 0.2616 1.3077 0.5064 0.033 Uiso 1 1 calc R . . H11B H 0.2113 1.2262 0.5141 0.033 Uiso 1 1 calc R . . C117 C 0.4327(3) 1.4105(4) 0.7424(2) 0.0460(13) Uani 1 1 d . . . H11C H 0.4595 1.3998 0.7769 0.069 Uiso 1 1 calc R . . H11D H 0.4007 1.4618 0.7403 0.069 Uiso 1 1 calc R . . H11E H 0.4741 1.4164 0.7230 0.069 Uiso 1 1 calc R . . C118 C 0.1904(4) 1.2679(4) 0.7283(2) 0.0516(14) Uani 1 1 d . . . H11F H 0.1506 1.2932 0.7446 0.077 Uiso 1 1 calc R . . H11G H 0.2418 1.2591 0.7524 0.077 Uiso 1 1 calc R . . H11H H 0.1695 1.2143 0.7140 0.077 Uiso 1 1 calc R . . C121 C 0.0835(3) 1.2359(3) 0.56670(17) 0.0275(9) Uani 1 1 d . . . H121 H 0.0772 1.2970 0.5605 0.033 Uiso 1 1 calc R . . C122 C 0.0112(3) 1.2041(3) 0.58832(18) 0.0296(10) Uani 1 1 d . . . H122 H -0.0414 1.2180 0.5649 0.035 Uiso 1 1 calc R . . C123 C 0.0167(3) 1.1091(3) 0.59574(17) 0.0278(9) Uani 1 1 d . . . H123 H 0.0632 1.0967 0.6241 0.033 Uiso 1 1 calc R . . C124 C 0.0300(3) 1.0610(3) 0.55041(17) 0.0265(9) Uani 1 1 d . . . H124 H -0.0231 1.0553 0.5260 0.032 Uiso 1 1 calc R . . C125 C 0.0935(3) 1.1037(3) 0.52525(17) 0.0275(9) Uani 1 1 d . . . H125 H 0.1495 1.0932 0.5456 0.033 Uiso 1 1 calc R . . C126 C 0.0885(3) 1.0715(3) 0.47250(18) 0.0320(10) Uani 1 1 d . . . H12A H 0.0782 1.0109 0.4710 0.038 Uiso 1 1 calc R . . H12B H 0.0433 1.0994 0.4492 0.038 Uiso 1 1 calc R . . C127 C -0.0105(3) 1.3273(3) 0.6352(2) 0.0450(13) Uani 1 1 d . . . H12C H -0.0094 1.3466 0.6687 0.068 Uiso 1 1 calc R . . H12D H -0.0652 1.3353 0.6146 0.068 Uiso 1 1 calc R . . H12E H 0.0289 1.3593 0.6217 0.068 Uiso 1 1 calc R . . C128 C -0.0466(3) 1.0445(4) 0.65746(19) 0.0442(12) Uani 1 1 d . . . H12F H -0.0989 1.0249 0.6630 0.066 Uiso 1 1 calc R . . H12G H -0.0249 1.0880 0.6814 0.066 Uiso 1 1 calc R . . H12H H -0.0081 0.9980 0.6614 0.066 Uiso 1 1 calc R . . C129 C 0.1633(4) 1.0692(4) 0.4081(2) 0.0528(15) Uani 1 1 d . . . H12I H 0.2161 1.0818 0.4006 0.079 Uiso 1 1 calc R . . H12J H 0.1207 1.1022 0.3867 0.079 Uiso 1 1 calc R . . H12K H 0.1512 1.0099 0.4026 0.079 Uiso 1 1 calc R . . C131 C 0.0269(3) 0.9063(3) 0.54054(17) 0.0267(9) Uani 1 1 d . . . H131 H -0.0271 0.9207 0.5188 0.032 Uiso 1 1 calc R . . C132 C 0.0155(3) 0.8346(3) 0.57591(17) 0.0271(9) Uani 1 1 d . . . H132 H -0.0111 0.7864 0.5560 0.033 Uiso 1 1 calc R . . C133 C 0.0990(3) 0.8065(3) 0.60780(17) 0.0266(9) Uani 1 1 d . . . H133 H 0.1195 0.8495 0.6335 0.032 Uiso 1 1 calc R . . C134 C 0.1640(3) 0.7917(3) 0.57673(17) 0.0265(9) Uani 1 1 d . . . H134 H 0.1530 0.7370 0.5595 0.032 Uiso 1 1 calc R . . C135 C 0.1653(3) 0.8611(3) 0.53791(16) 0.0247(9) Uani 1 1 d . . . H135 H 0.1896 0.9132 0.5546 0.030 Uiso 1 1 calc R . . C136 C 0.2087(3) 0.8377(3) 0.49453(17) 0.0296(10) Uani 1 1 d . . . H13A H 0.1677 0.8445 0.4632 0.035 Uiso 1 1 calc R . . H13B H 0.2223 0.7777 0.4978 0.035 Uiso 1 1 calc R . . C137 C -0.1209(3) 0.8574(4) 0.5891(2) 0.0499(14) Uani 1 1 d . . . H13C H -0.1502 0.8753 0.6139 0.075 Uiso 1 1 calc R . . H13D H -0.1373 0.8006 0.5786 0.075 Uiso 1 1 calc R . . H13E H -0.1340 0.8948 0.5607 0.075 Uiso 1 1 calc R . . C138 C 0.0686(4) 0.7323(5) 0.6787(2) 0.0576(17) Uani 1 1 d . . . H13F H 0.0650 0.6761 0.6917 0.086 Uiso 1 1 calc R . . H13G H 0.0155 0.7599 0.6743 0.086 Uiso 1 1 calc R . . H13H H 0.1096 0.7643 0.7019 0.086 Uiso 1 1 calc R . . C141 C 0.2909(3) 0.7165(3) 0.60670(18) 0.0295(10) Uani 1 1 d . . . H141 H 0.2549 0.6664 0.5997 0.035 Uiso 1 1 calc R . . C142 C 0.3600(3) 0.6994(3) 0.65423(18) 0.0311(10) Uani 1 1 d . . . H142 H 0.3817 0.6423 0.6509 0.037 Uiso 1 1 calc R . . C143 C 0.4330(3) 0.7606(3) 0.66095(18) 0.0316(10) Uani 1 1 d . . . H143 H 0.4169 0.8146 0.6739 0.038 Uiso 1 1 calc R . . C144 C 0.4597(3) 0.7775(3) 0.61157(17) 0.0282(9) Uani 1 1 d . . . H144 H 0.4825 0.7255 0.6003 0.034 Uiso 1 1 calc R . . C145 C 0.3812(3) 0.8038(3) 0.57326(18) 0.0276(9) Uani 1 1 d . . . H145 H 0.3533 0.8493 0.5876 0.033 Uiso 1 1 calc R . . C146 C 0.3897(3) 0.8300(3) 0.52113(16) 0.0281(9) Uani 1 1 d . . . H14A H 0.3937 0.7795 0.5015 0.034 Uiso 1 1 calc R . . H14B H 0.4407 0.8621 0.5240 0.034 Uiso 1 1 calc R . . C147 C 0.2761(3) 0.6333(3) 0.7028(2) 0.0435(12) Uani 1 1 d . . . H14C H 0.2584 0.6380 0.7339 0.065 Uiso 1 1 calc R . . H14D H 0.3040 0.5800 0.7019 0.065 Uiso 1 1 calc R . . H14E H 0.2285 0.6361 0.6752 0.065 Uiso 1 1 calc R . . C148 C 0.5281(4) 0.7764(4) 0.7403(2) 0.0495(14) Uani 1 1 d . . . H14F H 0.5740 0.7491 0.7626 0.074 Uiso 1 1 calc R . . H14G H 0.4832 0.7834 0.7570 0.074 Uiso 1 1 calc R . . H14H H 0.5454 0.8310 0.7308 0.074 Uiso 1 1 calc R . . C151 C 0.5909(3) 0.8308(3) 0.59894(17) 0.0276(9) Uani 1 1 d . . . H151 H 0.5940 0.7710 0.5898 0.033 Uiso 1 1 calc R . . C152 C 0.6712(3) 0.8547(3) 0.63536(19) 0.0300(10) Uani 1 1 d . . . H152 H 0.7174 0.8431 0.6192 0.036 Uiso 1 1 calc R . . C153 C 0.6728(3) 0.9485(3) 0.64845(18) 0.0282(9) Uani 1 1 d . . . H153 H 0.6350 0.9583 0.6709 0.034 Uiso 1 1 calc R . . C154 C 0.6470(3) 1.0059(3) 0.60275(17) 0.0280(9) Uani 1 1 d . . . H154 H 0.6946 1.0155 0.5875 0.034 Uiso 1 1 calc R . . C155 C 0.5739(3) 0.9701(3) 0.56317(18) 0.0308(10) Uani 1 1 d . . . H155 H 0.5223 0.9794 0.5745 0.037 Uiso 1 1 calc R . . C156 C 0.5654(3) 1.0108(3) 0.51179(18) 0.0372(11) Uani 1 1 d . . . H15A H 0.5748 1.0714 0.5152 0.045 Uiso 1 1 calc R . . H15B H 0.6058 0.9868 0.4948 0.045 Uiso 1 1 calc R . . C157 C 0.6995(3) 0.7206(3) 0.6768(2) 0.0443(13) Uani 1 1 d . . . H15C H 0.7083 0.6945 0.7093 0.066 Uiso 1 1 calc R . . H15D H 0.7475 0.7120 0.6631 0.066 Uiso 1 1 calc R . . H15E H 0.6517 0.6956 0.6549 0.066 Uiso 1 1 calc R . . C158 C 0.7654(4) 0.9837(4) 0.7265(2) 0.0566(16) Uani 1 1 d . . . H15F H 0.8218 1.0001 0.7408 0.085 Uiso 1 1 calc R . . H15G H 0.7534 0.9311 0.7412 0.085 Uiso 1 1 calc R . . H15H H 0.7283 1.0269 0.7330 0.085 Uiso 1 1 calc R . . C159 C 0.4697(4) 1.0270(5) 0.4337(2) 0.0617(17) Uani 1 1 d . . . H15I H 0.4136 1.0151 0.4161 0.093 Uiso 1 1 calc R . . H15J H 0.5078 1.0006 0.4165 0.093 Uiso 1 1 calc R . . H15K H 0.4786 1.0872 0.4350 0.093 Uiso 1 1 calc R . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 O201 0.290(10) 0.135(7) 0.059(4) -0.008(4) 0.052(5) 0.026(7) C201 0.092(7) 0.294(18) 0.072(6) -0.016(9) 0.023(5) 0.063(10) C202 0.144(9) 0.162(11) 0.038(4) -0.005(5) 0.027(5) -0.059(8) C203 0.35(2) 0.055(6) 0.066(6) -0.028(5) 0.080(11) -0.023(11) C204 0.050(4) 0.078(5) 0.079(5) 0.007(4) 0.004(3) 0.002(3) O301 0.220(8) 0.057(3) 0.043(3) 0.003(3) 0.039(4) 0.002(4) C301 0.098(6) 0.090(7) 0.119(7) -0.039(6) -0.059(6) 0.019(5) C302 0.073(4) 0.040(3) 0.043(3) 0.003(3) -0.001(3) 0.008(3) C303 0.065(4) 0.130(8) 0.056(4) -0.001(5) 0.015(3) 0.025(5) C304 0.101(6) 0.074(5) 0.167(9) -0.010(6) 0.084(7) -0.017(5) O401 0.096(4) 0.051(3) 0.093(4) -0.008(3) 0.035(3) -0.003(3) O402 0.0370(18) 0.045(2) 0.047(2) -0.0033(17) 0.0053(16) -0.0030(16) O403 0.036(2) 0.086(3) 0.046(2) -0.005(2) 0.0141(17) -0.015(2) B1 0.028(3) 0.038(3) 0.038(3) -0.002(2) -0.001(2) -0.007(2) F1 0.0499(19) 0.101(3) 0.061(2) -0.002(2) 0.0180(17) 0.019(2) F2 0.0509(18) 0.0414(17) 0.0480(18) 0.0028(14) -0.0134(14) -0.0053(14) F3 0.0506(18) 0.0331(16) 0.0453(18) -0.0018(13) -0.0076(14) 0.0026(13) F4 0.0370(16) 0.0444(19) 0.074(2) 0.0098(16) -0.0087(15) -0.0109(13) B2 0.049(3) 0.028(3) 0.048(4) 0.002(3) -0.002(3) 0.001(3) F5 0.0492(18) 0.0300(15) 0.0520(19) 0.0028(14) -0.0087(14) -0.0010(13) F6 0.069(2) 0.0379(18) 0.057(2) -0.0013(15) -0.0212(17) 0.0041(16) F7 0.063(2) 0.084(3) 0.103(3) 0.033(3) 0.012(2) -0.014(2) F8 0.086(3) 0.052(2) 0.060(2) -0.0146(18) -0.015(2) 0.025(2) Ag1 0.03978(19) 0.0289(2) 0.0460(2) 0.00160(17) 0.01172(15) 0.00378(16) S1 0.0273(5) 0.0290(6) 0.0270(5) -0.0003(4) 0.0066(4) 0.0015(4) S2 0.0262(5) 0.0290(5) 0.0273(5) -0.0026(4) 0.0069(4) -0.0019(4) O1 0.0255(14) 0.0294(16) 0.0331(16) 0.0021(14) 0.0075(12) -0.0039(14) O2 0.0269(17) 0.044(2) 0.0386(19) 0.0058(16) 0.0031(14) -0.0030(14) O3 0.0350(18) 0.044(2) 0.0393(19) 0.0179(16) 0.0076(15) 0.0056(15) O5 0.0259(15) 0.0305(17) 0.0333(17) 0.0035(14) 0.0101(13) 0.0019(13) O11 0.0279(15) 0.0247(15) 0.0330(17) 0.0011(13) 0.0099(13) 0.0010(12) O12 0.0416(19) 0.052(2) 0.0382(19) 0.0182(17) 0.0072(15) 0.0039(17) O13 0.0395(19) 0.0346(18) 0.044(2) 0.0064(15) 0.0172(15) -0.0049(15) O15 0.0322(16) 0.0248(16) 0.0346(17) -0.0046(13) 0.0077(13) 0.0027(13) O21 0.0235(15) 0.0251(16) 0.0369(17) -0.0002(13) 0.0029(13) -0.0005(12) O22 0.0348(18) 0.0314(18) 0.047(2) 0.0057(15) 0.0113(15) -0.0029(14) O23 0.0281(16) 0.0402(19) 0.0399(19) -0.0070(15) 0.0116(14) -0.0054(14) O25 0.0337(17) 0.0264(17) 0.0316(17) -0.0035(14) 0.0048(14) -0.0022(13) O26 0.042(2) 0.049(2) 0.0374(19) 0.0043(17) 0.0152(16) 0.0063(17) O31 0.0239(15) 0.0262(15) 0.0392(18) -0.0055(14) 0.0052(13) -0.0027(12) O32 0.0312(17) 0.0392(19) 0.051(2) -0.0015(16) 0.0187(15) -0.0060(15) O33 0.0354(18) 0.0348(18) 0.0376(19) -0.0033(15) 0.0114(14) 0.0053(14) O35 0.0223(15) 0.0329(17) 0.0336(17) -0.0040(14) 0.0057(13) -0.0044(13) O41 0.0289(16) 0.0225(15) 0.0331(17) -0.0008(13) 0.0079(13) -0.0032(13) O42 0.0367(18) 0.0370(19) 0.0403(19) -0.0066(15) 0.0125(15) 0.0007(15) O43 0.0337(17) 0.0385(19) 0.0366(18) -0.0097(15) 0.0059(14) -0.0074(15) O45 0.0284(16) 0.0243(15) 0.0338(17) 0.0010(13) 0.0076(13) 0.0002(12) O51 0.0242(15) 0.0262(16) 0.0315(16) 0.0034(13) 0.0078(12) -0.0007(12) O52 0.0364(18) 0.0349(18) 0.041(2) -0.0103(15) 0.0023(15) -0.0081(15) O53 0.0298(17) 0.042(2) 0.0369(19) -0.0003(15) -0.0030(14) -0.0018(15) O55 0.0289(16) 0.0260(16) 0.0315(17) 0.0015(13) 0.0082(13) -0.0013(13) O56 0.0361(18) 0.049(2) 0.0338(18) -0.0124(16) -0.0020(15) 0.0085(16) C1 0.023(2) 0.029(2) 0.038(3) 0.001(2) 0.0071(18) 0.0006(18) C2 0.026(2) 0.029(2) 0.036(2) 0.002(2) 0.0062(18) 0.0027(19) C3 0.032(2) 0.028(2) 0.032(2) 0.0054(19) 0.0045(19) 0.0013(19) C4 0.026(2) 0.028(2) 0.032(2) -0.0002(19) 0.0098(18) 0.0031(18) C5 0.024(2) 0.031(2) 0.027(2) 0.0029(18) 0.0084(17) 0.0021(18) C6 0.027(2) 0.030(2) 0.029(2) -0.0010(18) 0.0098(18) 0.0023(18) C7 0.025(2) 0.050(3) 0.048(3) 0.009(3) 0.002(2) 0.000(2) C8 0.046(3) 0.072(4) 0.040(3) 0.018(3) 0.008(2) 0.000(3) C11 0.030(2) 0.020(2) 0.037(3) 0.0009(19) 0.0058(19) 0.0018(17) C12 0.033(2) 0.028(2) 0.039(3) 0.007(2) 0.004(2) 0.0022(19) C13 0.029(2) 0.026(2) 0.037(3) 0.0039(19) 0.0097(19) -0.0051(18) C14 0.032(2) 0.020(2) 0.031(2) 0.0000(18) 0.0072(19) -0.0062(18) C15 0.031(2) 0.023(2) 0.033(2) 0.0005(18) 0.0056(19) 0.0032(18) C16 0.029(2) 0.033(2) 0.028(2) -0.0039(19) 0.0069(18) -0.0050(19) C17 0.087(5) 0.072(5) 0.076(5) 0.038(4) -0.007(4) 0.017(4) C18 0.040(3) 0.074(4) 0.040(3) 0.004(3) 0.011(2) -0.004(3) C21 0.029(2) 0.025(2) 0.036(3) 0.0012(19) 0.0018(19) -0.0064(18) C22 0.028(2) 0.029(2) 0.033(2) -0.0015(19) 0.0083(19) -0.0053(19) C23 0.025(2) 0.030(2) 0.036(2) -0.0039(19) 0.0085(19) -0.0051(18) C24 0.023(2) 0.026(2) 0.041(3) -0.003(2) 0.0090(19) -0.0017(18) C25 0.030(2) 0.027(2) 0.032(2) -0.0040(19) 0.0045(18) -0.0015(18) C26 0.034(2) 0.033(3) 0.036(3) 0.000(2) 0.008(2) 0.005(2) C27 0.082(5) 0.041(3) 0.057(4) 0.004(3) -0.004(3) -0.028(3) C28 0.040(3) 0.060(4) 0.046(3) -0.014(3) 0.017(2) -0.010(3) C29 0.080(5) 0.076(5) 0.038(3) 0.001(3) 0.026(3) 0.011(4) C31 0.021(2) 0.031(2) 0.039(3) -0.003(2) 0.0032(18) -0.0012(18) C32 0.024(2) 0.032(2) 0.042(3) 0.001(2) 0.0110(19) -0.0016(19) C33 0.022(2) 0.023(2) 0.038(2) 0.0007(18) 0.0082(18) 0.0020(16) C34 0.026(2) 0.026(2) 0.031(2) 0.0002(18) 0.0052(18) -0.0008(17) C35 0.018(2) 0.030(2) 0.033(2) -0.0007(19) 0.0035(17) -0.0016(17) C36 0.028(2) 0.034(2) 0.028(2) -0.0020(19) 0.0049(18) -0.0009(19) C37 0.037(3) 0.084(5) 0.055(4) -0.004(3) 0.017(3) -0.015(3) C38 0.069(4) 0.043(3) 0.049(3) -0.011(3) 0.030(3) -0.009(3) C41 0.027(2) 0.023(2) 0.036(2) 0.0027(18) 0.0098(18) 0.0001(17) C42 0.030(2) 0.028(2) 0.037(3) -0.0058(19) 0.0116(19) -0.0021(18) C43 0.031(2) 0.026(2) 0.033(2) 0.0006(19) 0.0065(19) -0.0042(18) C44 0.030(2) 0.021(2) 0.031(2) 0.0023(17) 0.0071(18) -0.0034(17) C45 0.026(2) 0.022(2) 0.030(2) 0.0018(18) 0.0060(17) -0.0024(17) C46 0.029(2) 0.028(2) 0.028(2) -0.0025(18) 0.0071(18) -0.0007(18) C47 0.043(3) 0.040(3) 0.070(4) -0.011(3) 0.029(3) 0.000(2) C48 0.045(3) 0.056(3) 0.036(3) -0.008(3) 0.004(2) -0.006(3) C51 0.033(2) 0.024(2) 0.033(2) -0.0006(19) 0.0074(19) -0.0034(18) C52 0.026(2) 0.033(2) 0.038(3) -0.005(2) 0.0057(19) -0.0057(19) C53 0.030(2) 0.036(3) 0.029(2) 0.003(2) 0.0028(18) 0.001(2) C54 0.025(2) 0.027(2) 0.031(2) -0.0022(19) 0.0066(18) -0.0026(18) C55 0.025(2) 0.025(2) 0.032(2) -0.0007(18) 0.0039(18) -0.0033(17) C56 0.032(2) 0.028(2) 0.028(2) 0.0007(18) 0.0050(19) 0.0028(18) C57 0.055(3) 0.036(3) 0.059(4) -0.013(3) 0.011(3) -0.012(3) C58 0.054(3) 0.071(4) 0.033(3) -0.001(3) -0.004(2) 0.010(3) C59 0.050(3) 0.041(3) 0.031(3) -0.004(2) 0.004(2) 0.001(2) Ag2 0.03651(18) 0.0301(2) 0.0398(2) -0.00183(17) 0.01072(14) -0.00444(16) S101 0.0261(5) 0.0314(6) 0.0263(5) 0.0000(4) 0.0062(4) -0.0045(4) S102 0.0265(5) 0.0333(6) 0.0266(5) -0.0016(5) 0.0075(4) -0.0020(5) O101 0.0262(16) 0.0259(16) 0.0402(18) 0.0002(14) 0.0095(13) -0.0014(13) O102 0.0220(16) 0.048(2) 0.046(2) -0.0062(17) -0.0048(14) 0.0022(15) O103 0.0298(17) 0.0367(19) 0.045(2) -0.0090(16) -0.0015(14) -0.0056(14) O105 0.0229(15) 0.0347(18) 0.0349(17) 0.0036(14) 0.0086(13) 0.0005(13) O111 0.0214(14) 0.0265(15) 0.0332(17) -0.0007(13) 0.0055(12) -0.0012(12) O112 0.0279(16) 0.0366(18) 0.0366(18) -0.0049(14) 0.0006(13) -0.0008(14) O113 0.0343(17) 0.0358(18) 0.0399(19) -0.0011(15) 0.0147(15) -0.0004(14) O115 0.0247(15) 0.0249(15) 0.0340(17) 0.0013(13) 0.0026(13) -0.0031(12) O121 0.0205(14) 0.0245(15) 0.0333(16) 0.0003(13) 0.0009(12) 0.0001(12) O122 0.0355(18) 0.0267(17) 0.044(2) -0.0056(14) 0.0132(15) 0.0014(14) O123 0.0292(16) 0.0321(17) 0.0360(18) 0.0025(14) 0.0111(13) 0.0003(13) O125 0.0285(16) 0.0270(17) 0.0281(16) 0.0031(13) 0.0022(13) 0.0013(13) O126 0.0358(18) 0.051(2) 0.0352(18) -0.0069(16) 0.0155(15) -0.0107(16) O131 0.0224(15) 0.0208(15) 0.0333(17) 0.0016(13) 0.0014(13) 0.0016(12) O132 0.0180(14) 0.0396(18) 0.0405(19) -0.0019(15) 0.0091(13) -0.0015(13) O133 0.0337(17) 0.0344(18) 0.046(2) 0.0107(15) 0.0173(15) 0.0027(14) O135 0.0205(15) 0.0334(18) 0.0303(16) -0.0001(14) 0.0022(12) -0.0003(12) O141 0.0202(14) 0.0252(16) 0.0378(18) -0.0003(13) 0.0071(13) 0.0024(12) O142 0.0318(17) 0.0345(18) 0.044(2) 0.0050(15) 0.0118(15) -0.0032(14) O143 0.0289(17) 0.0380(19) 0.047(2) 0.0070(16) 0.0009(15) 0.0056(14) O145 0.0258(15) 0.0222(15) 0.0383(18) -0.0067(13) 0.0100(13) -0.0019(12) O151 0.0199(14) 0.0263(16) 0.0378(18) -0.0012(13) 0.0079(12) -0.0008(12) O152 0.0301(16) 0.0296(17) 0.0434(19) 0.0047(15) 0.0059(14) 0.0031(13) O153 0.0284(17) 0.0369(19) 0.043(2) -0.0021(15) 0.0009(15) -0.0037(14) O155 0.0299(16) 0.0264(17) 0.0346(17) -0.0023(14) 0.0092(13) -0.0010(13) O156 0.052(2) 0.057(2) 0.042(2) 0.0116(19) -0.0103(18) -0.0163(19) C101 0.0170(19) 0.029(2) 0.043(3) 0.002(2) 0.0071(18) -0.0029(17) C102 0.022(2) 0.035(3) 0.039(3) -0.003(2) 0.0014(19) -0.0073(19) C103 0.029(2) 0.027(2) 0.035(2) -0.0041(19) 0.0005(19) -0.0067(18) C104 0.022(2) 0.025(2) 0.037(3) 0.0022(19) 0.0088(18) -0.0045(17) C105 0.021(2) 0.030(2) 0.032(2) 0.0027(19) 0.0075(17) -0.0038(17) C106 0.023(2) 0.038(3) 0.028(2) 0.0027(19) 0.0056(17) -0.0074(19) C107 0.026(3) 0.102(6) 0.064(4) -0.021(4) 0.004(3) 0.003(3) C108 0.049(3) 0.077(4) 0.033(3) -0.013(3) 0.003(2) 0.005(3) C111 0.024(2) 0.022(2) 0.033(2) 0.0013(18) -0.0011(18) -0.0015(17) C112 0.029(2) 0.026(2) 0.037(3) -0.0020(19) 0.0019(19) 0.0021(18) C113 0.025(2) 0.029(2) 0.032(2) -0.0013(19) 0.0052(17) 0.0055(18) C114 0.023(2) 0.022(2) 0.029(2) 0.0037(18) 0.0032(17) 0.0017(17) C115 0.0201(19) 0.024(2) 0.030(2) 0.0014(17) 0.0000(16) 0.0007(16) C116 0.0194(19) 0.033(2) 0.028(2) 0.0026(18) -0.0002(17) -0.0007(17) C117 0.047(3) 0.039(3) 0.044(3) -0.010(2) -0.007(2) -0.002(2) C118 0.054(3) 0.060(4) 0.048(3) 0.002(3) 0.026(3) -0.006(3) C121 0.025(2) 0.022(2) 0.034(2) 0.0019(18) 0.0055(18) 0.0018(17) C122 0.024(2) 0.029(2) 0.035(2) 0.001(2) 0.0037(18) 0.0017(18) C123 0.020(2) 0.032(2) 0.029(2) 0.0013(19) 0.0018(17) 0.0004(17) C124 0.025(2) 0.024(2) 0.030(2) 0.0023(17) 0.0041(17) 0.0035(16) C125 0.026(2) 0.026(2) 0.032(2) 0.0040(18) 0.0072(18) 0.0021(17) C126 0.030(2) 0.033(2) 0.034(2) 0.001(2) 0.0086(19) -0.0068(19) C127 0.045(3) 0.030(3) 0.062(4) -0.005(2) 0.018(3) 0.004(2) C128 0.053(3) 0.047(3) 0.036(3) 0.003(2) 0.017(2) -0.006(3) C129 0.059(4) 0.070(4) 0.036(3) -0.005(3) 0.024(3) -0.013(3) C131 0.021(2) 0.027(2) 0.031(2) -0.0052(18) 0.0040(17) -0.0049(17) C132 0.024(2) 0.026(2) 0.033(2) -0.0016(19) 0.0094(18) -0.0024(17) C133 0.026(2) 0.023(2) 0.033(2) -0.0009(18) 0.0114(18) -0.0020(17) C134 0.021(2) 0.023(2) 0.034(2) -0.0043(18) 0.0042(17) -0.0061(17) C135 0.023(2) 0.023(2) 0.027(2) -0.0055(17) 0.0053(17) -0.0017(16) C136 0.025(2) 0.033(2) 0.032(2) -0.0086(19) 0.0091(18) -0.0052(18) C137 0.023(2) 0.072(4) 0.056(3) 0.009(3) 0.012(2) -0.003(2) C138 0.057(4) 0.069(4) 0.056(4) 0.020(3) 0.031(3) 0.018(3) C141 0.025(2) 0.021(2) 0.044(3) -0.0017(19) 0.0111(19) -0.0005(17) C142 0.026(2) 0.025(2) 0.043(3) 0.003(2) 0.0070(19) 0.0011(18) C143 0.030(2) 0.027(2) 0.037(3) 0.002(2) 0.0045(19) -0.0005(18) C144 0.027(2) 0.022(2) 0.037(2) 0.0023(18) 0.0102(18) 0.0009(17) C145 0.023(2) 0.020(2) 0.042(3) -0.0032(18) 0.0110(18) -0.0012(16) C146 0.021(2) 0.033(2) 0.030(2) -0.0052(19) 0.0055(17) 0.0020(18) C147 0.039(3) 0.040(3) 0.054(3) 0.008(2) 0.016(2) -0.002(2) C148 0.043(3) 0.060(4) 0.038(3) 0.004(3) -0.004(2) 0.002(3) C151 0.029(2) 0.027(2) 0.028(2) -0.0012(18) 0.0101(18) 0.0051(18) C152 0.018(2) 0.032(2) 0.041(3) -0.001(2) 0.0077(18) 0.0027(18) C153 0.021(2) 0.027(2) 0.036(2) -0.0001(19) 0.0038(18) -0.0004(17) C154 0.022(2) 0.030(2) 0.033(2) -0.0054(19) 0.0087(17) -0.0001(17) C155 0.027(2) 0.034(2) 0.032(2) 0.0037(19) 0.0091(19) 0.0015(19) C156 0.044(3) 0.038(3) 0.030(2) 0.001(2) 0.008(2) -0.008(2) C157 0.039(3) 0.031(3) 0.060(3) 0.004(2) 0.006(2) 0.005(2) C158 0.054(4) 0.058(4) 0.051(3) -0.006(3) -0.004(3) -0.008(3) C159 0.087(4) 0.056(4) 0.034(3) 0.009(3) -0.003(3) -0.003(4) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag O201 C202 1.228(11) . ? O201 Ag1 2.367(7) . ? C201 C202 1.583(15) . ? C201 H20A 0.9600 . ? C201 H20B 0.9600 . ? C201 H20C 0.9600 . ? C202 C203 1.047(17) . ? C203 C204 1.587(14) . ? C203 H20D 0.9700 . ? C203 H20E 0.9700 . ? C204 H20F 0.9600 . ? C204 H20G 0.9600 . ? C204 H20H 0.9600 . ? O301 C302 1.151(8) . ? O301 Ag2 2.442(5) . ? C301 C302 1.596(12) . ? C301 H30A 0.9600 . ? C301 H30B 0.9600 . ? C301 H30C 0.9600 . ? C302 C303 1.506(9) . ? C303 C304 1.457(10) . ? C303 H30D 0.9700 . ? C303 H30E 0.9700 . ? C304 H30F 0.9600 . ? C304 H30G 0.9600 . ? C304 H30H 0.9600 . ? O401 H40E 1.1264 . ? O401 H40F 0.9405 . ? O402 H40A 0.9531 . ? O402 H40B 1.0231 . ? O403 H40C 0.8764 . ? O403 H40D 0.9639 . ? B1 F3 1.375(7) . ? B1 F4 1.380(6) . ? B1 F2 1.396(6) . ? B1 F1 1.387(7) . ? B2 F6 1.369(7) . ? B2 F8 1.369(7) . ? B2 F5 1.382(7) . ? B2 F7 1.395(8) . ? Ag1 S2 2.4709(12) . ? Ag1 S1 2.4846(12) . ? S1 C16 1.820(5) . ? S1 C6 1.833(4) . ? S2 C46 1.823(5) . ? S2 C36 1.824(5) . ? O1 C1 1.407(6) . ? O1 C54 1.431(6) . ? O2 C2 1.426(6) . ? O2 C7 1.441(6) . ? O3 C3 1.427(6) . ? O3 C8 1.417(7) . ? O5 C1 1.433(6) . ? O5 C5 1.449(5) . ? O11 C11 1.403(5) . ? O11 C4 1.435(5) . ? O12 C17 1.422(8) . ? O12 C12 1.414(6) . ? O13 C13 1.418(5) . ? O13 C18 1.419(7) . ? O15 C11 1.418(6) . ? O15 C15 1.444(5) . ? O21 C21 1.404(5) . ? O21 C14 1.437(5) . ? O22 C27 1.409(7) . ? O22 C22 1.419(6) . ? O23 C28 1.418(6) . ? O23 C23 1.425(5) . ? O25 C21 1.419(6) . ? O25 C25 1.444(6) . ? O26 C29 1.405(7) . ? O26 C26 1.433(6) . ? O31 C31 1.403(6) . ? O31 C24 1.438(5) . ? O32 C37 1.401(6) . ? O32 C32 1.433(6) . ? O33 C38 1.405(6) . ? O33 C33 1.429(5) . ? O35 C31 1.415(6) . ? O35 C35 1.463(5) . ? O41 C41 1.406(5) . ? O41 C34 1.446(5) . ? O42 C47 1.429(6) . ? O42 C42 1.420(6) . ? O43 C48 1.399(6) . ? O43 C43 1.428(6) . ? O45 C41 1.424(5) . ? O45 C45 1.429(5) . ? O51 C51 1.392(5) . ? O51 C44 1.437(5) . ? O52 C57 1.410(6) . ? O52 C52 1.414(6) . ? O53 C53 1.441(6) . ? O53 C58 1.426(7) . ? O55 C51 1.420(5) . ? O55 C55 1.442(5) . ? O56 C59 1.408(6) . ? O56 C56 1.428(6) . ? C1 C2 1.520(7) . ? C1 H1 0.9800 . ? C2 C3 1.511(6) . ? C2 H2 0.9800 . ? C3 C4 1.531(7) . ? C3 H3 0.9800 . ? C4 C5 1.541(6) . ? C4 H4 0.9800 . ? C5 C6 1.548(6) . ? C5 H5 0.9800 . ? C6 H6A 0.9700 . ? C6 H6B 0.9700 . ? C7 H7A 0.9600 . ? C7 H7B 0.9600 . ? C7 H7C 0.9600 . ? C8 H8A 0.9600 . ? C8 H8B 0.9600 . ? C8 H8C 0.9600 . ? C11 C12 1.513(7) . ? C11 H11 0.9800 . ? C12 C13 1.525(7) . ? C12 H12 0.9800 . ? C13 C14 1.524(6) . ? C13 H13 0.9800 . ? C14 C15 1.527(6) . ? C14 H14 0.9800 . ? C15 C16 1.511(6) . ? C15 H15 0.9800 . ? C16 H16A 0.9700 . ? C16 H16B 0.9700 . ? C17 H17A 0.9600 . ? C17 H17B 0.9600 . ? C17 H17C 0.9600 . ? C18 H18A 0.9600 . ? C18 H18B 0.9600 . ? C18 H18C 0.9600 . ? C21 C22 1.537(7) . ? C21 H21 0.9800 . ? C22 C23 1.513(6) . ? C22 H22 0.9800 . ? C23 C24 1.532(7) . ? C23 H23 0.9800 . ? C24 C25 1.529(6) . ? C24 H24 0.9800 . ? C25 C26 1.516(7) . ? C25 H25 0.9800 . ? C26 H26A 0.9700 . ? C26 H26B 0.9700 . ? C27 H27A 0.9600 . ? C27 H27B 0.9600 . ? C27 H27C 0.9600 . ? C28 H28A 0.9600 . ? C28 H28B 0.9600 . ? C28 H28C 0.9600 . ? C29 H29A 0.9600 . ? C29 H29B 0.9600 . ? C29 H29C 0.9600 . ? C31 C32 1.539(7) . ? C31 H31 0.9800 . ? C32 C33 1.516(6) . ? C32 H32 0.9800 . ? C33 C34 1.522(6) . ? C33 H33 0.9800 . ? C34 C35 1.542(6) . ? C34 H34 0.9800 . ? C35 C36 1.544(6) . ? C35 H35 0.9800 . ? C36 H36A 0.9700 . ? C36 H36B 0.9700 . ? C37 H37A 0.9600 . ? C37 H37B 0.9600 . ? C37 H37C 0.9600 . ? C38 H38A 0.9600 . ? C38 H38B 0.9600 . ? C38 H38C 0.9600 . ? C41 C42 1.526(6) . ? C41 H41 0.9800 . ? C42 C43 1.522(6) . ? C42 H42 0.9800 . ? C43 C44 1.525(6) . ? C43 H43 0.9800 . ? C44 C45 1.532(6) . ? C44 H44 0.9800 . ? C45 C46 1.510(6) . ? C45 H45 0.9800 . ? C46 H46A 0.9700 . ? C46 H46B 0.9700 . ? C47 H47A 0.9600 . ? C47 H47B 0.9600 . ? C47 H47C 0.9600 . ? C48 H48A 0.9600 . ? C48 H48B 0.9600 . ? C48 H48C 0.9600 . ? C51 C52 1.546(6) . ? C51 H51 0.9800 . ? C52 C53 1.501(7) . ? C52 H52 0.9800 . ? C53 C54 1.517(7) . ? C53 H53 0.9800 . ? C54 C55 1.535(6) . ? C54 H54 0.9800 . ? C55 C56 1.517(6) . ? C55 H55 0.9800 . ? C56 H56A 0.9700 . ? C56 H56B 0.9700 . ? C57 H57A 0.9600 . ? C57 H57B 0.9600 . ? C57 H57C 0.9600 . ? C58 H58A 0.9600 . ? C58 H58B 0.9600 . ? C58 H58C 0.9600 . ? C59 H59A 0.9600 . ? C59 H59B 0.9600 . ? C59 H59C 0.9600 . ? Ag2 S102 2.4740(12) . ? Ag2 S101 2.4862(12) . ? S101 C106 1.827(4) . ? S101 C116 1.821(5) . ? S102 C136 1.827(4) . ? S102 C146 1.821(4) . ? O101 C101 1.403(5) . ? O101 C154 1.437(5) . ? O102 C107 1.414(7) . ? O102 C102 1.423(6) . ? O103 C103 1.422(6) . ? O103 C108 1.431(7) . ? O105 C101 1.433(5) . ? O105 C105 1.448(5) . ? O111 C111 1.398(5) . ? O111 C104 1.433(5) . ? O112 C117 1.428(6) . ? O112 C112 1.419(6) . ? O113 C118 1.413(7) . ? O113 C113 1.417(5) . ? O115 C111 1.411(5) . ? O115 C115 1.446(5) . ? O121 C121 1.419(5) . ? O121 C114 1.431(5) . ? O122 C127 1.423(6) . ? O122 C122 1.431(6) . ? O123 C128 1.431(6) . ? O123 C123 1.434(5) . ? O125 C121 1.415(6) . ? O125 C125 1.437(5) . ? O126 C126 1.432(5) . ? O126 C129 1.423(6) . ? O131 C131 1.400(5) . ? O131 C124 1.446(5) . ? O132 C132 1.422(5) . ? O132 C137 1.423(6) . ? O133 C138 1.428(7) . ? O133 C133 1.424(5) . ? O135 C131 1.419(5) . ? O135 C135 1.443(5) . ? O141 C141 1.403(5) . ? O141 C134 1.453(5) . ? O142 C147 1.425(6) . ? O142 C142 1.406(6) . ? O143 C148 1.421(7) . ? O143 C143 1.424(5) . ? O145 C141 1.414(5) . ? O145 C145 1.438(5) . ? O151 C151 1.409(5) . ? O151 C144 1.428(5) . ? O152 C152 1.416(6) . ? O152 C157 1.431(6) . ? O153 C158 1.417(7) . ? O153 C153 1.429(5) . ? O155 C151 1.408(5) . ? O155 C155 1.441(6) . ? O156 C156 1.426(6) . ? O156 C159 1.431(6) . ? C101 C102 1.518(7) . ? C101 H101 0.9800 . ? C102 C103 1.502(7) . ? C102 H102 0.9800 . ? C103 C104 1.541(6) . ? C103 H103 0.9800 . ? C104 C105 1.544(6) . ? C104 H104 0.9800 . ? C105 C106 1.560(6) . ? C105 H105 0.9800 . ? C106 H10A 0.9700 . ? C106 H10B 0.9700 . ? C107 H10C 0.9600 . ? C107 H10D 0.9600 . ? C107 H10E 0.9600 . ? C108 H10F 0.9600 . ? C108 H10G 0.9600 . ? C108 H10H 0.9600 . ? C111 C112 1.538(7) . ? C111 H111 0.9800 . ? C112 C113 1.528(6) . ? C112 H112 0.9800 . ? C113 C114 1.529(6) . ? C113 H113 0.9800 . ? C114 C115 1.526(6) . ? C114 H114 0.9800 . ? C115 C116 1.515(6) . ? C115 H115 0.9800 . ? C116 H11A 0.9700 . ? C116 H11B 0.9700 . ? C117 H11C 0.9600 . ? C117 H11D 0.9600 . ? C117 H11E 0.9600 . ? C118 H11F 0.9600 . ? C118 H11G 0.9600 . ? C118 H11H 0.9600 . ? C121 C122 1.530(6) . ? C121 H121 0.9800 . ? C122 C123 1.511(6) . ? C122 H122 0.9800 . ? C123 C124 1.510(6) . ? C123 H123 0.9800 . ? C124 C125 1.531(6) . ? C124 H124 0.9800 . ? C125 C126 1.512(7) . ? C125 H125 0.9800 . ? C126 H12A 0.9700 . ? C126 H12B 0.9700 . ? C127 H12C 0.9600 . ? C127 H12D 0.9600 . ? C127 H12E 0.9600 . ? C128 H12F 0.9600 . ? C128 H12G 0.9600 . ? C128 H12H 0.9600 . ? C129 H12I 0.9600 . ? C129 H12J 0.9600 . ? C129 H12K 0.9600 . ? C131 C132 1.526(6) . ? C131 H131 0.9800 . ? C132 C133 1.520(6) . ? C132 H132 0.9800 . ? C133 C134 1.527(6) . ? C133 H133 0.9800 . ? C134 C135 1.527(6) . ? C134 H134 0.9800 . ? C135 C136 1.560(6) . ? C135 H135 0.9800 . ? C136 H13A 0.9700 . ? C136 H13B 0.9700 . ? C137 H13C 0.9600 . ? C137 H13D 0.9600 . ? C137 H13E 0.9600 . ? C138 H13F 0.9600 . ? C138 H13G 0.9600 . ? C138 H13H 0.9600 . ? C141 C142 1.547(7) . ? C141 H141 0.9800 . ? C142 C143 1.521(6) . ? C142 H142 0.9800 . ? C143 C144 1.534(7) . ? C143 H143 0.9800 . ? C144 C145 1.529(6) . ? C144 H144 0.9800 . ? C145 C146 1.520(6) . ? C145 H145 0.9800 . ? C146 H14A 0.9700 . ? C146 H14B 0.9700 . ? C147 H14C 0.9600 . ? C147 H14D 0.9600 . ? C147 H14E 0.9600 . ? C148 H14F 0.9600 . ? C148 H14G 0.9600 . ? C148 H14H 0.9600 . ? C151 C152 1.515(6) . ? C151 H151 0.9800 . ? C152 C153 1.520(6) . ? C152 H152 0.9800 . ? C153 C154 1.522(6) . ? C153 H153 0.9800 . ? C154 C155 1.534(6) . ? C154 H154 0.9800 . ? C155 C156 1.521(7) . ? C155 H155 0.9800 . ? C156 H15A 0.9700 . ? C156 H15B 0.9700 . ? C157 H15C 0.9600 . ? C157 H15D 0.9600 . ? C157 H15E 0.9600 . ? C158 H15F 0.9600 . ? C158 H15G 0.9600 . ? C158 H15H 0.9600 . ? C159 H15I 0.9600 . ? C159 H15J 0.9600 . ? C159 H15K 0.9600 . ? 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 C202 O201 Ag1 143.7(9) . . ? C202 C201 H20A 109.3 . . ? C202 C201 H20B 109.3 . . ? H20A C201 H20B 109.5 . . ? C202 C201 H20C 109.8 . . ? H20A C201 H20C 109.5 . . ? H20B C201 H20C 109.5 . . ? C203 C202 O201 123.8(13) . . ? C203 C202 C201 114.2(13) . . ? O201 C202 C201 116.5(11) . . ? C202 C203 C204 112.9(14) . . ? C202 C203 H20D 107.4 . . ? C204 C203 H20D 107.5 . . ? C202 C203 H20E 112.1 . . ? C204 C203 H20E 109.0 . . ? H20D C203 H20E 107.6 . . ? C203 C204 H20F 110.4 . . ? C203 C204 H20G 108.4 . . ? H20F C204 H20G 109.5 . . ? C203 C204 H20H 109.7 . . ? H20F C204 H20H 109.5 . . ? H20G C204 H20H 109.5 . . ? C302 O301 Ag2 159.1(7) . . ? C302 C301 H30A 109.3 . . ? C302 C301 H30B 109.5 . . ? H30A C301 H30B 109.5 . . ? C302 C301 H30C 109.6 . . ? H30A C301 H30C 109.5 . . ? H30B C301 H30C 109.5 . . ? O301 C302 C303 125.9(7) . . ? O301 C302 C301 122.1(7) . . ? C303 C302 C301 111.4(6) . . ? C302 C303 C304 112.0(7) . . ? C302 C303 H30D 109.4 . . ? C304 C303 H30D 109.3 . . ? C302 C303 H30E 109.1 . . ? C304 C303 H30E 109.1 . . ? H30D C303 H30E 107.9 . . ? C303 C304 H30F 109.5 . . ? C303 C304 H30G 109.6 . . ? H30F C304 H30G 109.5 . . ? C303 C304 H30H 109.4 . . ? H30F C304 H30H 109.5 . . ? H30G C304 H30H 109.5 . . ? H40E O401 H40F 134.1 . . ? H40A O402 H40B 116.5 . . ? H40C O403 H40D 119.4 . . ? F3 B1 F4 110.0(4) . . ? F3 B1 F2 110.4(4) . . ? F4 B1 F2 109.8(4) . . ? F3 B1 F1 109.9(5) . . ? F4 B1 F1 107.8(5) . . ? F2 B1 F1 108.9(4) . . ? F6 B2 F8 111.9(5) . . ? F6 B2 F5 111.2(5) . . ? F8 B2 F5 110.6(5) . . ? F6 B2 F7 108.9(5) . . ? F8 B2 F7 105.9(5) . . ? F5 B2 F7 108.1(5) . . ? O201 Ag1 S2 114.3(2) . . ? O201 Ag1 S1 107.4(2) . . ? S2 Ag1 S1 136.58(4) . . ? C16 S1 C6 106.1(2) . . ? C16 S1 Ag1 107.88(16) . . ? C6 S1 Ag1 116.88(15) . . ? C46 S2 C36 106.2(2) . . ? C46 S2 Ag1 107.91(15) . . ? C36 S2 Ag1 117.35(16) . . ? C1 O1 C54 118.2(3) . . ? C2 O2 C7 113.3(4) . . ? C3 O3 C8 113.9(4) . . ? C1 O5 C5 114.0(3) . . ? C11 O11 C4 114.4(3) . . ? C17 O12 C12 112.9(5) . . ? C13 O13 C18 114.1(4) . . ? C11 O15 C15 110.8(3) . . ? C21 O21 C14 117.1(3) . . ? C27 O22 C22 113.9(4) . . ? C28 O23 C23 113.2(4) . . ? C21 O25 C25 114.9(3) . . ? C29 O26 C26 112.2(4) . . ? C31 O31 C24 117.1(3) . . ? C37 O32 C32 115.2(4) . . ? C38 O33 C33 115.8(4) . . ? C31 O35 C35 115.1(3) . . ? C41 O41 C34 114.1(3) . . ? C47 O42 C42 113.0(4) . . ? C48 O43 C43 114.9(4) . . ? C41 O45 C45 112.2(3) . . ? C51 O51 C44 117.1(3) . . ? C57 O52 C52 114.2(4) . . ? C53 O53 C58 113.4(4) . . ? C51 O55 C55 113.7(3) . . ? C59 O56 C56 112.1(4) . . ? O1 C1 O5 111.4(3) . . ? O1 C1 C2 109.6(4) . . ? O5 C1 C2 108.4(4) . . ? O1 C1 H1 109.1 . . ? O5 C1 H1 109.1 . . ? C2 C1 H1 109.1 . . ? O2 C2 C3 106.3(4) . . ? O2 C2 C1 113.4(4) . . ? C3 C2 C1 111.0(4) . . ? O2 C2 H2 108.7 . . ? C3 C2 H2 108.7 . . ? C1 C2 H2 108.7 . . ? O3 C3 C2 108.6(4) . . ? O3 C3 C4 108.6(4) . . ? C2 C3 C4 112.7(4) . . ? O3 C3 H3 108.9 . . ? C2 C3 H3 108.9 . . ? C4 C3 H3 108.9 . . ? O11 C4 C3 104.0(4) . . ? O11 C4 C5 114.3(3) . . ? C3 C4 C5 111.3(4) . . ? O11 C4 H4 109.0 . . ? C3 C4 H4 109.0 . . ? C5 C4 H4 109.0 . . ? O5 C5 C4 106.9(3) . . ? O5 C5 C6 101.0(3) . . ? C4 C5 C6 117.3(4) . . ? O5 C5 H5 110.4 . . ? C4 C5 H5 110.4 . . ? C6 C5 H5 110.4 . . ? C5 C6 S1 120.6(3) . . ? C5 C6 H6A 107.2 . . ? S1 C6 H6A 107.2 . . ? C5 C6 H6B 107.2 . . ? S1 C6 H6B 107.2 . . ? H6A C6 H6B 106.8 . . ? O2 C7 H7A 109.4 . . ? O2 C7 H7B 109.5 . . ? H7A C7 H7B 109.5 . . ? O2 C7 H7C 109.5 . . ? H7A C7 H7C 109.5 . . ? H7B C7 H7C 109.5 . . ? O3 C8 H8A 109.5 . . ? O3 C8 H8B 109.4 . . ? H8A C8 H8B 109.5 . . ? O3 C8 H8C 109.5 . . ? H8A C8 H8C 109.5 . . ? H8B C8 H8C 109.5 . . ? O11 C11 O15 110.4(3) . . ? O11 C11 C12 112.2(4) . . ? O15 C11 C12 109.7(4) . . ? O11 C11 H11 108.1 . . ? O15 C11 H11 108.2 . . ? C12 C11 H11 108.2 . . ? O12 C12 C11 112.7(4) . . ? O12 C12 C13 107.3(4) . . ? C11 C12 C13 113.1(4) . . ? O12 C12 H12 107.8 . . ? C11 C12 H12 107.8 . . ? C13 C12 H12 107.8 . . ? O13 C13 C12 108.7(4) . . ? O13 C13 C14 109.1(4) . . ? C12 C13 C14 111.9(4) . . ? O13 C13 H13 109.0 . . ? C12 C13 H13 109.0 . . ? C14 C13 H13 109.0 . . ? O21 C14 C15 111.0(4) . . ? O21 C14 C13 106.4(4) . . ? C15 C14 C13 108.1(4) . . ? O21 C14 H14 110.4 . . ? C15 C14 H14 110.4 . . ? C13 C14 H14 110.4 . . ? O15 C15 C16 105.1(4) . . ? O15 C15 C14 107.9(4) . . ? C16 C15 C14 117.6(4) . . ? O15 C15 H15 108.6 . . ? C16 C15 H15 108.6 . . ? C14 C15 H15 108.6 . . ? C15 C16 S1 111.2(3) . . ? C15 C16 H16A 109.4 . . ? S1 C16 H16A 109.4 . . ? C15 C16 H16B 109.4 . . ? S1 C16 H16B 109.4 . . ? H16A C16 H16B 108.0 . . ? O12 C17 H17A 109.5 . . ? O12 C17 H17B 109.5 . . ? H17A C17 H17B 109.5 . . ? O12 C17 H17C 109.5 . . ? H17A C17 H17C 109.5 . . ? H17B C17 H17C 109.5 . . ? O13 C18 H18A 109.5 . . ? O13 C18 H18B 109.5 . . ? H18A C18 H18B 109.5 . . ? O13 C18 H18C 109.5 . . ? H18A C18 H18C 109.5 . . ? H18B C18 H18C 109.5 . . ? O21 C21 O25 111.8(4) . . ? O21 C21 C22 108.0(4) . . ? O25 C21 C22 108.2(4) . . ? O21 C21 H21 109.6 . . ? O25 C21 H21 109.6 . . ? C22 C21 H21 109.6 . . ? O22 C22 C23 107.5(4) . . ? O22 C22 C21 112.9(4) . . ? C23 C22 C21 109.2(4) . . ? O22 C22 H22 109.0 . . ? C23 C22 H22 109.0 . . ? C21 C22 H22 109.0 . . ? O23 C23 C22 110.0(4) . . ? O23 C23 C24 109.1(4) . . ? C22 C23 C24 111.1(4) . . ? O23 C23 H23 108.9 . . ? C22 C23 H23 108.9 . . ? C24 C23 H23 108.9 . . ? O31 C24 C25 110.8(4) . . ? O31 C24 C23 106.2(4) . . ? C25 C24 C23 111.1(4) . . ? O31 C24 H24 109.6 . . ? C25 C24 H24 109.6 . . ? C23 C24 H24 109.6 . . ? O25 C25 C26 103.8(4) . . ? O25 C25 C24 111.8(4) . . ? C26 C25 C24 115.2(4) . . ? O25 C25 H25 108.6 . . ? C26 C25 H25 108.6 . . ? C24 C25 H25 108.6 . . ? O26 C26 C25 107.8(4) . . ? O26 C26 H26A 110.1 . . ? C25 C26 H26A 110.1 . . ? O26 C26 H26B 110.2 . . ? C25 C26 H26B 110.1 . . ? H26A C26 H26B 108.5 . . ? O22 C27 H27A 109.5 . . ? O22 C27 H27B 109.5 . . ? H27A C27 H27B 109.5 . . ? O22 C27 H27C 109.4 . . ? H27A C27 H27C 109.5 . . ? H27B C27 H27C 109.5 . . ? O23 C28 H28A 109.5 . . ? O23 C28 H28B 109.5 . . ? H28A C28 H28B 109.5 . . ? O23 C28 H28C 109.4 . . ? H28A C28 H28C 109.5 . . ? H28B C28 H28C 109.5 . . ? O26 C29 H29A 109.5 . . ? O26 C29 H29B 109.4 . . ? H29A C29 H29B 109.5 . . ? O26 C29 H29C 109.5 . . ? H29A C29 H29C 109.5 . . ? H29B C29 H29C 109.5 . . ? O31 C31 O35 112.3(4) . . ? O31 C31 C32 111.7(4) . . ? O35 C31 C32 107.4(4) . . ? O31 C31 H31 108.5 . . ? O35 C31 H31 108.4 . . ? C32 C31 H31 108.4 . . ? O32 C32 C33 105.5(4) . . ? O32 C32 C31 113.4(4) . . ? C33 C32 C31 112.9(4) . . ? O32 C32 H32 108.3 . . ? C33 C32 H32 108.3 . . ? C31 C32 H32 108.3 . . ? O33 C33 C32 110.5(4) . . ? O33 C33 C34 104.9(4) . . ? C32 C33 C34 114.4(4) . . ? O33 C33 H33 109.0 . . ? C32 C33 H33 109.0 . . ? C34 C33 H33 109.0 . . ? O41 C34 C33 103.9(3) . . ? O41 C34 C35 112.7(3) . . ? C33 C34 C35 113.7(4) . . ? O41 C34 H34 108.8 . . ? C33 C34 H34 108.8 . . ? C35 C34 H34 108.8 . . ? O35 C35 C36 102.3(3) . . ? O35 C35 C34 105.9(3) . . ? C36 C35 C34 116.7(4) . . ? O35 C35 H35 110.5 . . ? C36 C35 H35 110.5 . . ? C34 C35 H35 110.5 . . ? C35 C36 S2 120.8(3) . . ? C35 C36 H36A 107.1 . . ? S2 C36 H36A 107.1 . . ? C35 C36 H36B 107.1 . . ? S2 C36 H36B 107.1 . . ? H36A C36 H36B 106.8 . . ? O32 C37 H37A 109.5 . . ? O32 C37 H37B 109.5 . . ? H37A C37 H37B 109.5 . . ? O32 C37 H37C 109.5 . . ? H37A C37 H37C 109.5 . . ? H37B C37 H37C 109.5 . . ? O33 C38 H38A 109.5 . . ? O33 C38 H38B 109.5 . . ? H38A C38 H38B 109.5 . . ? O33 C38 H38C 109.5 . . ? H38A C38 H38C 109.5 . . ? H38B C38 H38C 109.5 . . ? O41 C41 O45 110.4(3) . . ? O41 C41 C42 111.7(4) . . ? O45 C41 C42 108.1(3) . . ? O41 C41 H41 108.8 . . ? O45 C41 H41 108.8 . . ? C42 C41 H41 108.9 . . ? O42 C42 C43 106.4(4) . . ? O42 C42 C41 113.3(4) . . ? C43 C42 C41 113.9(4) . . ? O42 C42 H42 107.6 . . ? C43 C42 H42 107.6 . . ? C41 C42 H42 107.6 . . ? O43 C43 C42 109.7(4) . . ? O43 C43 C44 107.4(4) . . ? C42 C43 C44 113.5(4) . . ? O43 C43 H43 108.7 . . ? C42 C43 H43 108.7 . . ? C44 C43 H43 108.7 . . ? O51 C44 C45 112.4(3) . . ? O51 C44 C43 105.9(4) . . ? C45 C44 C43 108.4(4) . . ? O51 C44 H44 110.0 . . ? C45 C44 H44 110.0 . . ? C43 C44 H44 110.0 . . ? O45 C45 C46 104.9(3) . . ? O45 C45 C44 106.4(3) . . ? C46 C45 C44 117.8(4) . . ? O45 C45 H45 109.1 . . ? C46 C45 H45 109.1 . . ? C44 C45 H45 109.1 . . ? C45 C46 S2 112.0(3) . . ? C45 C46 H46A 109.2 . . ? S2 C46 H46A 109.2 . . ? C45 C46 H46B 109.2 . . ? S2 C46 H46B 109.2 . . ? H46A C46 H46B 107.9 . . ? O42 C47 H47A 109.5 . . ? O42 C47 H47B 109.5 . . ? H47A C47 H47B 109.5 . . ? O42 C47 H47C 109.5 . . ? H47A C47 H47C 109.5 . . ? H47B C47 H47C 109.5 . . ? O43 C48 H48A 109.4 . . ? O43 C48 H48B 109.5 . . ? H48A C48 H48B 109.5 . . ? O43 C48 H48C 109.5 . . ? H48A C48 H48C 109.5 . . ? H48B C48 H48C 109.5 . . ? O51 C51 O55 112.8(4) . . ? O51 C51 C52 109.4(4) . . ? O55 C51 C52 108.0(4) . . ? O51 C51 H51 108.9 . . ? O55 C51 H51 108.9 . . ? C52 C51 H51 108.9 . . ? O52 C52 C53 108.4(4) . . ? O52 C52 C51 113.2(4) . . ? C53 C52 C51 109.8(4) . . ? O52 C52 H52 108.4 . . ? C53 C52 H52 108.4 . . ? C51 C52 H52 108.4 . . ? O53 C53 C52 109.3(4) . . ? O53 C53 C54 107.6(4) . . ? C52 C53 C54 111.8(4) . . ? O53 C53 H53 109.4 . . ? C52 C53 H53 109.4 . . ? C54 C53 H53 109.4 . . ? O1 C54 C53 105.7(4) . . ? O1 C54 C55 110.1(3) . . ? C53 C54 C55 111.4(4) . . ? O1 C54 H54 109.9 . . ? C53 C54 H54 109.9 . . ? C55 C54 H54 109.9 . . ? O55 C55 C56 105.2(4) . . ? O55 C55 C54 110.6(3) . . ? C56 C55 C54 114.0(4) . . ? O55 C55 H55 109.0 . . ? C56 C55 H55 109.0 . . ? C54 C55 H55 109.0 . . ? O56 C56 C55 107.8(4) . . ? O56 C56 H56A 110.1 . . ? C55 C56 H56A 110.1 . . ? O56 C56 H56B 110.1 . . ? C55 C56 H56B 110.1 . . ? H56A C56 H56B 108.4 . . ? O52 C57 H57A 109.5 . . ? O52 C57 H57B 109.5 . . ? H57A C57 H57B 109.5 . . ? O52 C57 H57C 109.5 . . ? H57A C57 H57C 109.5 . . ? H57B C57 H57C 109.5 . . ? O53 C58 H58A 109.5 . . ? O53 C58 H58B 109.5 . . ? H58A C58 H58B 109.5 . . ? O53 C58 H58C 109.4 . . ? H58A C58 H58C 109.5 . . ? H58B C58 H58C 109.5 . . ? O56 C59 H59A 109.5 . . ? O56 C59 H59B 109.5 . . ? H59A C59 H59B 109.5 . . ? O56 C59 H59C 109.5 . . ? H59A C59 H59C 109.5 . . ? H59B C59 H59C 109.5 . . ? O301 Ag2 S102 110.58(15) . . ? O301 Ag2 S101 108.18(15) . . ? S102 Ag2 S101 140.28(4) . . ? C106 S101 C116 105.2(2) . . ? C106 S101 Ag2 117.21(16) . . ? C116 S101 Ag2 107.53(15) . . ? C136 S102 C146 106.0(2) . . ? C136 S102 Ag2 115.43(15) . . ? C146 S102 Ag2 107.57(15) . . ? C101 O101 C154 118.0(3) . . ? C107 O102 C102 112.9(4) . . ? C103 O103 C108 113.4(4) . . ? C101 O105 C105 115.9(3) . . ? C111 O111 C104 113.2(3) . . ? C117 O112 C112 113.0(4) . . ? C118 O113 C113 115.2(4) . . ? C111 O115 C115 111.1(3) . . ? C121 O121 C114 116.5(3) . . ? C127 O122 C122 114.3(4) . . ? C128 O123 C123 113.7(4) . . ? C121 O125 C125 114.2(3) . . ? C126 O126 C129 111.8(4) . . ? C131 O131 C124 118.9(3) . . ? C132 O132 C137 113.9(4) . . ? C138 O133 C133 115.4(4) . . ? C131 O135 C135 114.6(3) . . ? C141 O141 C134 113.3(3) . . ? C147 O142 C142 113.2(4) . . ? C148 O143 C143 114.1(4) . . ? C141 O145 C145 111.5(3) . . ? C151 O151 C144 116.9(3) . . ? C152 O152 C157 114.3(4) . . ? C158 O153 C153 114.4(4) . . ? C151 O155 C155 114.3(3) . . ? C156 O156 C159 111.8(4) . . ? O101 C101 O105 111.6(3) . . ? O101 C101 C102 108.9(4) . . ? O105 C101 C102 107.7(4) . . ? O101 C101 H101 109.5 . . ? O105 C101 H101 109.5 . . ? C102 C101 H101 109.5 . . ? O102 C102 C103 107.7(4) . . ? O102 C102 C101 113.0(4) . . ? C103 C102 C101 110.4(4) . . ? O102 C102 H102 108.5 . . ? C103 C102 H102 108.5 . . ? C101 C102 H102 108.5 . . ? O103 C103 C102 111.2(4) . . ? O103 C103 C104 105.6(4) . . ? C102 C103 C104 111.3(4) . . ? O103 C103 H103 109.6 . . ? C102 C103 H103 109.5 . . ? C104 C103 H103 109.5 . . ? O111 C104 C103 105.5(4) . . ? O111 C104 C105 112.4(3) . . ? C103 C104 C105 112.5(4) . . ? O111 C104 H104 108.7 . . ? C103 C104 H104 108.7 . . ? C105 C104 H104 108.7 . . ? O105 C105 C104 108.6(3) . . ? O105 C105 C106 100.2(3) . . ? C104 C105 C106 115.6(4) . . ? O105 C105 H105 110.6 . . ? C104 C105 H105 110.6 . . ? C106 C105 H105 110.6 . . ? C105 C106 S101 121.2(3) . . ? C105 C106 H10A 107.0 . . ? S101 C106 H10A 107.0 . . ? C105 C106 H10B 107.0 . . ? S101 C106 H10B 107.0 . . ? H10A C106 H10B 106.8 . . ? O102 C107 H10C 109.5 . . ? O102 C107 H10D 109.4 . . ? H10C C107 H10D 109.5 . . ? O102 C107 H10E 109.5 . . ? H10C C107 H10E 109.5 . . ? H10D C107 H10E 109.5 . . ? O103 C108 H10F 109.5 . . ? O103 C108 H10G 109.5 . . ? H10F C108 H10G 109.5 . . ? O103 C108 H10H 109.5 . . ? H10F C108 H10H 109.5 . . ? H10G C108 H10H 109.5 . . ? O111 C111 O115 110.5(4) . . ? O111 C111 C112 112.0(4) . . ? O115 C111 C112 109.4(3) . . ? O111 C111 H111 108.3 . . ? O115 C111 H111 108.3 . . ? C112 C111 H111 108.3 . . ? O112 C112 C113 107.1(4) . . ? O112 C112 C111 112.6(4) . . ? C113 C112 C111 113.8(4) . . ? O112 C112 H112 107.7 . . ? C113 C112 H112 107.7 . . ? C111 C112 H112 107.7 . . ? O113 C113 C112 108.5(4) . . ? O113 C113 C114 110.0(3) . . ? C112 C113 C114 111.6(4) . . ? O113 C113 H113 108.9 . . ? C112 C113 H113 108.9 . . ? C114 C113 H113 108.9 . . ? O121 C114 C115 112.2(4) . . ? O121 C114 C113 106.6(3) . . ? C115 C114 C113 107.1(3) . . ? O121 C114 H114 110.3 . . ? C115 C114 H114 110.3 . . ? C113 C114 H114 110.3 . . ? O115 C115 C116 104.5(3) . . ? O115 C115 C114 107.2(3) . . ? C116 C115 C114 118.3(3) . . ? O115 C115 H115 108.8 . . ? C116 C115 H115 108.8 . . ? C114 C115 H115 108.8 . . ? C115 C116 S101 111.6(3) . . ? C115 C116 H11A 109.3 . . ? S101 C116 H11A 109.3 . . ? C115 C116 H11B 109.3 . . ? S101 C116 H11B 109.3 . . ? H11A C116 H11B 107.9 . . ? O112 C117 H11C 109.5 . . ? O112 C117 H11D 109.4 . . ? H11C C117 H11D 109.5 . . ? O112 C117 H11E 109.5 . . ? H11C C117 H11E 109.5 . . ? H11D C117 H11E 109.5 . . ? O113 C118 H11F 109.5 . . ? O113 C118 H11G 109.5 . . ? H11F C118 H11G 109.5 . . ? O113 C118 H11H 109.5 . . ? H11F C118 H11H 109.5 . . ? H11G C118 H11H 109.5 . . ? O121 C121 O125 111.8(3) . . ? O121 C121 C122 109.8(4) . . ? O125 C121 C122 108.1(4) . . ? O121 C121 H121 109.0 . . ? O125 C121 H121 109.0 . . ? C122 C121 H121 109.0 . . ? O122 C122 C123 106.1(4) . . ? O122 C122 C121 113.1(4) . . ? C123 C122 C121 110.3(4) . . ? O122 C122 H122 109.1 . . ? C123 C122 H122 109.1 . . ? C121 C122 H122 109.1 . . ? O123 C123 C124 108.1(4) . . ? O123 C123 C122 109.7(4) . . ? C124 C123 C122 113.7(4) . . ? O123 C123 H123 108.4 . . ? C124 C123 H123 108.4 . . ? C122 C123 H123 108.4 . . ? O131 C124 C123 105.6(3) . . ? O131 C124 C125 110.2(3) . . ? C123 C124 C125 112.9(4) . . ? O131 C124 H124 109.3 . . ? C123 C124 H124 109.3 . . ? C125 C124 H124 109.4 . . ? O125 C125 C126 105.8(4) . . ? O125 C125 C124 111.5(4) . . ? C126 C125 C124 112.6(4) . . ? O125 C125 H125 109.0 . . ? C126 C125 H125 109.0 . . ? C124 C125 H125 109.0 . . ? O126 C126 C125 108.4(4) . . ? O126 C126 H12A 110.0 . . ? C125 C126 H12A 110.0 . . ? O126 C126 H12B 110.0 . . ? C125 C126 H12B 110.0 . . ? H12A C126 H12B 108.4 . . ? O122 C127 H12C 109.5 . . ? O122 C127 H12D 109.5 . . ? H12C C127 H12D 109.5 . . ? O122 C127 H12E 109.5 . . ? H12C C127 H12E 109.5 . . ? H12D C127 H12E 109.5 . . ? O123 C128 H12F 109.5 . . ? O123 C128 H12G 109.5 . . ? H12F C128 H12G 109.5 . . ? O123 C128 H12H 109.5 . . ? H12F C128 H12H 109.5 . . ? H12G C128 H12H 109.5 . . ? O126 C129 H12I 109.5 . . ? O126 C129 H12J 109.5 . . ? H12I C129 H12J 109.5 . . ? O126 C129 H12K 109.5 . . ? H12I C129 H12K 109.5 . . ? H12J C129 H12K 109.5 . . ? O131 C131 O135 111.7(3) . . ? O131 C131 C132 109.5(4) . . ? O135 C131 C132 107.7(4) . . ? O131 C131 H131 109.3 . . ? O135 C131 H131 109.3 . . ? C132 C131 H131 109.3 . . ? O132 C132 C133 106.4(4) . . ? O132 C132 C131 112.3(4) . . ? C133 C132 C131 110.8(3) . . ? O132 C132 H132 109.1 . . ? C133 C132 H132 109.1 . . ? C131 C132 H132 109.1 . . ? O133 C133 C132 111.0(3) . . ? O133 C133 C134 105.1(3) . . ? C132 C133 C134 112.6(4) . . ? O133 C133 H133 109.3 . . ? C132 C133 H133 109.4 . . ? C134 C133 H133 109.4 . . ? O141 C134 C133 104.6(3) . . ? O141 C134 C135 111.6(3) . . ? C133 C134 C135 113.5(4) . . ? O141 C134 H134 109.0 . . ? C133 C134 H134 109.0 . . ? C135 C134 H134 109.0 . . ? O135 C135 C134 108.5(3) . . ? O135 C135 C136 101.6(3) . . ? C134 C135 C136 116.0(4) . . ? O135 C135 H135 110.1 . . ? C134 C135 H135 110.1 . . ? C136 C135 H135 110.1 . . ? C135 C136 S102 120.0(3) . . ? C135 C136 H13A 107.3 . . ? S102 C136 H13A 107.3 . . ? C135 C136 H13B 107.3 . . ? S102 C136 H13B 107.3 . . ? H13A C136 H13B 106.9 . . ? O132 C137 H13C 109.5 . . ? O132 C137 H13D 109.5 . . ? H13C C137 H13D 109.5 . . ? O132 C137 H13E 109.5 . . ? H13C C137 H13E 109.5 . . ? H13D C137 H13E 109.5 . . ? O133 C138 H13F 109.5 . . ? O133 C138 H13G 109.5 . . ? H13F C138 H13G 109.5 . . ? O133 C138 H13H 109.4 . . ? H13F C138 H13H 109.5 . . ? H13G C138 H13H 109.5 . . ? O141 C141 O145 110.3(4) . . ? O141 C141 C142 111.1(4) . . ? O145 C141 C142 108.8(3) . . ? O141 C141 H141 108.9 . . ? O145 C141 H141 108.8 . . ? C142 C141 H141 108.9 . . ? O142 C142 C143 107.0(4) . . ? O142 C142 C141 113.6(4) . . ? C143 C142 C141 113.9(4) . . ? O142 C142 H142 107.3 . . ? C143 C142 H142 107.4 . . ? C141 C142 H142 107.3 . . ? O143 C143 C144 109.3(4) . . ? O143 C143 C142 108.6(4) . . ? C144 C143 C142 112.4(4) . . ? O143 C143 H143 108.8 . . ? C144 C143 H143 108.8 . . ? C142 C143 H143 108.8 . . ? O151 C144 C145 113.9(4) . . ? O151 C144 C143 107.4(4) . . ? C145 C144 C143 106.4(3) . . ? O151 C144 H144 109.7 . . ? C145 C144 H144 109.7 . . ? C143 C144 H144 109.7 . . ? O145 C145 C146 105.4(4) . . ? O145 C145 C144 105.9(3) . . ? C146 C145 C144 118.2(4) . . ? O145 C145 H145 109.0 . . ? C146 C145 H145 109.0 . . ? C144 C145 H145 109.0 . . ? C145 C146 S102 112.7(3) . . ? C145 C146 H14A 109.1 . . ? S102 C146 H14A 109.1 . . ? C145 C146 H14B 109.1 . . ? S102 C146 H14B 109.1 . . ? H14A C146 H14B 107.8 . . ? O142 C147 H14C 109.5 . . ? O142 C147 H14D 109.5 . . ? H14C C147 H14D 109.5 . . ? O142 C147 H14E 109.5 . . ? H14C C147 H14E 109.5 . . ? H14D C147 H14E 109.5 . . ? O143 C148 H14F 109.5 . . ? O143 C148 H14G 109.5 . . ? H14F C148 H14G 109.5 . . ? O143 C148 H14H 109.5 . . ? H14F C148 H14H 109.5 . . ? H14G C148 H14H 109.5 . . ? O151 C151 O155 111.9(3) . . ? O151 C151 C152 110.6(4) . . ? O155 C151 C152 108.4(4) . . ? O151 C151 H151 108.6 . . ? O155 C151 H151 108.6 . . ? C152 C151 H151 108.6 . . ? O152 C152 C153 106.7(4) . . ? O152 C152 C151 114.1(4) . . ? C153 C152 C151 111.2(4) . . ? O152 C152 H152 108.2 . . ? C153 C152 H152 108.2 . . ? C151 C152 H152 108.2 . . ? O153 C153 C152 110.0(4) . . ? O153 C153 C154 107.3(4) . . ? C152 C153 C154 113.4(4) . . ? O153 C153 H153 108.6 . . ? C152 C153 H153 108.7 . . ? C154 C153 H153 108.6 . . ? O101 C154 C153 104.6(3) . . ? O101 C154 C155 110.3(4) . . ? C153 C154 C155 113.0(4) . . ? O101 C154 H154 109.6 . . ? C153 C154 H154 109.6 . . ? C155 C154 H154 109.6 . . ? O155 C155 C156 105.4(4) . . ? O155 C155 C154 111.8(4) . . ? C156 C155 C154 113.0(4) . . ? O155 C155 H155 108.9 . . ? C156 C155 H155 108.8 . . ? C154 C155 H155 108.8 . . ? O156 C156 C155 107.4(4) . . ? O156 C156 H15A 110.3 . . ? C155 C156 H15A 110.2 . . ? O156 C156 H15B 110.2 . . ? C155 C156 H15B 110.2 . . ? H15A C156 H15B 108.5 . . ? O152 C157 H15C 109.5 . . ? O152 C157 H15D 109.5 . . ? H15C C157 H15D 109.5 . . ? O152 C157 H15E 109.5 . . ? H15C C157 H15E 109.5 . . ? H15D C157 H15E 109.5 . . ? O153 C158 H15F 109.5 . . ? O153 C158 H15G 109.5 . . ? H15F C158 H15G 109.5 . . ? O153 C158 H15H 109.5 . . ? H15F C158 H15H 109.5 . . ? H15G C158 H15H 109.5 . . ? O156 C159 H15I 109.5 . . ? O156 C159 H15J 109.5 . . ? H15I C159 H15J 109.5 . . ? O156 C159 H15K 109.5 . . ? H15I C159 H15K 109.5 . . ? H15J C159 H15K 109.5 . . ? loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag Ag1 O201 C202 C203 -2(3) . . . . ? Ag1 O201 C202 C201 -154.4(11) . . . . ? O201 C202 C203 C204 114.4(16) . . . . ? C201 C202 C203 C204 -92.8(17) . . . . ? Ag2 O301 C302 C303 -169.3(12) . . . . ? Ag2 O301 C302 C301 0(2) . . . . ? O301 C302 C303 C304 -20.7(13) . . . . ? C301 C302 C303 C304 168.5(8) . . . . ? C202 O201 Ag1 S2 -96.0(16) . . . . ? C202 O201 Ag1 S1 96.5(16) . . . . ? O201 Ag1 S1 C16 -77.0(3) . . . . ? S2 Ag1 S1 C16 119.67(16) . . . . ? O201 Ag1 S1 C6 42.4(3) . . . . ? S2 Ag1 S1 C6 -120.97(17) . . . . ? O201 Ag1 S2 C46 -43.2(3) . . . . ? S1 Ag1 S2 C46 119.37(15) . . . . ? O201 Ag1 S2 C36 76.6(3) . . . . ? S1 Ag1 S2 C36 -120.84(18) . . . . ? C54 O1 C1 O5 99.4(4) . . . . ? C54 O1 C1 C2 -140.7(4) . . . . ? C5 O5 C1 O1 54.8(5) . . . . ? C5 O5 C1 C2 -66.0(4) . . . . ? C7 O2 C2 C3 -170.0(4) . . . . ? C7 O2 C2 C1 67.9(5) . . . . ? O1 C1 C2 O2 52.9(5) . . . . ? O5 C1 C2 O2 174.8(3) . . . . ? O1 C1 C2 C3 -66.6(5) . . . . ? O5 C1 C2 C3 55.2(5) . . . . ? C8 O3 C3 C2 -125.5(5) . . . . ? C8 O3 C3 C4 111.6(5) . . . . ? O2 C2 C3 O3 66.6(5) . . . . ? C1 C2 C3 O3 -169.7(4) . . . . ? O2 C2 C3 C4 -173.0(4) . . . . ? C1 C2 C3 C4 -49.3(5) . . . . ? C11 O11 C4 C3 138.8(4) . . . . ? C11 O11 C4 C5 -99.6(4) . . . . ? O3 C3 C4 O11 -66.8(4) . . . . ? C2 C3 C4 O11 172.8(4) . . . . ? O3 C3 C4 C5 169.6(4) . . . . ? C2 C3 C4 C5 49.2(5) . . . . ? C1 O5 C5 C4 64.8(4) . . . . ? C1 O5 C5 C6 -172.1(3) . . . . ? O11 C4 C5 O5 -171.4(3) . . . . ? C3 C4 C5 O5 -53.8(5) . . . . ? O11 C4 C5 C6 76.3(5) . . . . ? C3 C4 C5 C6 -166.2(4) . . . . ? O5 C5 C6 S1 129.0(3) . . . . ? C4 C5 C6 S1 -115.4(4) . . . . ? C16 S1 C6 C5 94.2(4) . . . . ? Ag1 S1 C6 C5 -26.1(4) . . . . ? C4 O11 C11 O15 72.8(4) . . . . ? C4 O11 C11 C12 -164.5(4) . . . . ? C15 O15 C11 O11 60.7(4) . . . . ? C15 O15 C11 C12 -63.4(4) . . . . ? C17 O12 C12 C11 76.6(6) . . . . ? C17 O12 C12 C13 -158.2(5) . . . . ? O11 C11 C12 O12 49.5(5) . . . . ? O15 C11 C12 O12 172.5(4) . . . . ? O11 C11 C12 C13 -72.5(5) . . . . ? O15 C11 C12 C13 50.6(5) . . . . ? C18 O13 C13 C12 -114.9(5) . . . . ? C18 O13 C13 C14 122.9(4) . . . . ? O12 C12 C13 O13 68.7(5) . . . . ? C11 C12 C13 O13 -166.4(4) . . . . ? O12 C12 C13 C14 -170.7(4) . . . . ? C11 C12 C13 C14 -45.8(5) . . . . ? C21 O21 C14 C15 -108.4(4) . . . . ? C21 O21 C14 C13 134.3(4) . . . . ? O13 C13 C14 O21 -69.9(4) . . . . ? C12 C13 C14 O21 169.8(4) . . . . ? O13 C13 C14 C15 170.8(4) . . . . ? C12 C13 C14 C15 50.5(5) . . . . ? C11 O15 C15 C16 -163.5(3) . . . . ? C11 O15 C15 C14 70.3(4) . . . . ? O21 C14 C15 O15 -178.1(3) . . . . ? C13 C14 C15 O15 -61.7(4) . . . . ? O21 C14 C15 C16 63.4(5) . . . . ? C13 C14 C15 C16 179.7(4) . . . . ? O15 C15 C16 S1 81.4(4) . . . . ? C14 C15 C16 S1 -158.6(3) . . . . ? C6 S1 C16 C15 -46.2(4) . . . . ? Ag1 S1 C16 C15 79.8(3) . . . . ? C14 O21 C21 O25 101.4(4) . . . . ? C14 O21 C21 C22 -139.7(4) . . . . ? C25 O25 C21 O21 56.9(5) . . . . ? C25 O25 C21 C22 -62.0(5) . . . . ? C27 O22 C22 C23 -169.8(5) . . . . ? C27 O22 C22 C21 69.7(6) . . . . ? O21 C21 C22 O22 59.2(5) . . . . ? O25 C21 C22 O22 -179.5(3) . . . . ? O21 C21 C22 C23 -60.3(5) . . . . ? O25 C21 C22 C23 60.9(5) . . . . ? C28 O23 C23 C22 -119.4(5) . . . . ? C28 O23 C23 C24 118.6(5) . . . . ? O22 C22 C23 O23 59.8(5) . . . . ? C21 C22 C23 O23 -177.3(4) . . . . ? O22 C22 C23 C24 -179.3(3) . . . . ? C21 C22 C23 C24 -56.4(5) . . . . ? C31 O31 C24 C25 -98.2(4) . . . . ? C31 O31 C24 C23 141.1(4) . . . . ? O23 C23 C24 O31 -68.0(4) . . . . ? C22 C23 C24 O31 170.6(3) . . . . ? O23 C23 C24 C25 171.4(4) . . . . ? C22 C23 C24 C25 50.0(5) . . . . ? C21 O25 C25 C26 -178.9(4) . . . . ? C21 O25 C25 C24 56.2(5) . . . . ? O31 C24 C25 O25 -165.7(4) . . . . ? C23 C24 C25 O25 -47.9(5) . . . . ? O31 C24 C25 C26 76.0(5) . . . . ? C23 C24 C25 C26 -166.2(4) . . . . ? C29 O26 C26 C25 -170.2(5) . . . . ? O25 C25 C26 O26 81.3(4) . . . . ? C24 C25 C26 O26 -156.1(4) . . . . ? C24 O31 C31 O35 96.8(4) . . . . ? C24 O31 C31 C32 -142.5(4) . . . . ? C35 O35 C31 O31 55.8(5) . . . . ? C35 O35 C31 C32 -67.4(4) . . . . ? C37 O32 C32 C33 -158.9(5) . . . . ? C37 O32 C32 C31 77.0(6) . . . . ? O31 C31 C32 O32 47.7(5) . . . . ? O35 C31 C32 O32 171.2(4) . . . . ? O31 C31 C32 C33 -72.3(5) . . . . ? O35 C31 C32 C33 51.3(5) . . . . ? C38 O33 C33 C32 -92.7(5) . . . . ? C38 O33 C33 C34 143.6(4) . . . . ? O32 C32 C33 O33 76.3(5) . . . . ? C31 C32 C33 O33 -159.3(4) . . . . ? O32 C32 C33 C34 -165.7(4) . . . . ? C31 C32 C33 C34 -41.3(6) . . . . ? C41 O41 C34 C33 134.4(4) . . . . ? C41 O41 C34 C35 -102.0(4) . . . . ? O33 C33 C34 O41 -74.2(4) . . . . ? C32 C33 C34 O41 164.6(4) . . . . ? O33 C33 C34 C35 162.9(4) . . . . ? C32 C33 C34 C35 41.7(5) . . . . ? C31 O35 C35 C36 -170.9(4) . . . . ? C31 O35 C35 C34 66.4(4) . . . . ? O41 C34 C35 O35 -167.9(3) . . . . ? C33 C34 C35 O35 -50.0(5) . . . . ? O41 C34 C35 C36 79.1(5) . . . . ? C33 C34 C35 C36 -163.0(4) . . . . ? O35 C35 C36 S2 128.2(3) . . . . ? C34 C35 C36 S2 -116.7(4) . . . . ? C46 S2 C36 C35 92.7(4) . . . . ? Ag1 S2 C36 C35 -28.0(4) . . . . ? C34 O41 C41 O45 75.3(4) . . . . ? C34 O41 C41 C42 -164.3(3) . . . . ? C45 O45 C41 O41 57.7(4) . . . . ? C45 O45 C41 C42 -64.8(4) . . . . ? C47 O42 C42 C43 -166.9(4) . . . . ? C47 O42 C42 C41 67.1(5) . . . . ? O41 C41 C42 O42 47.3(5) . . . . ? O45 C41 C42 O42 169.0(4) . . . . ? O41 C41 C42 C43 -74.6(5) . . . . ? O45 C41 C42 C43 47.1(5) . . . . ? C48 O43 C43 C42 -107.9(5) . . . . ? C48 O43 C43 C44 128.3(4) . . . . ? O42 C42 C43 O43 72.6(4) . . . . ? C41 C42 C43 O43 -161.8(4) . . . . ? O42 C42 C43 C44 -167.2(4) . . . . ? C41 C42 C43 C44 -41.6(5) . . . . ? C51 O51 C44 C45 -109.5(4) . . . . ? C51 O51 C44 C43 132.3(4) . . . . ? O43 C43 C44 O51 -70.2(4) . . . . ? C42 C43 C44 O51 168.4(4) . . . . ? O43 C43 C44 C45 169.0(4) . . . . ? C42 C43 C44 C45 47.6(5) . . . . ? C41 O45 C45 C46 -161.1(3) . . . . ? C41 O45 C45 C44 73.3(4) . . . . ? O51 C44 C45 O45 -177.7(3) . . . . ? C43 C44 C45 O45 -61.0(4) . . . . ? O51 C44 C45 C46 65.0(5) . . . . ? C43 C44 C45 C46 -178.3(4) . . . . ? O45 C45 C46 S2 83.2(4) . . . . ? C44 C45 C46 S2 -158.7(3) . . . . ? C36 S2 C46 C45 -46.1(4) . . . . ? Ag1 S2 C46 C45 80.5(3) . . . . ? C44 O51 C51 O55 96.8(4) . . . . ? C44 O51 C51 C52 -143.0(4) . . . . ? C55 O55 C51 O51 57.1(5) . . . . ? C55 O55 C51 C52 -63.9(4) . . . . ? C57 O52 C52 C53 -163.9(4) . . . . ? C57 O52 C52 C51 74.1(5) . . . . ? O51 C51 C52 O52 57.9(5) . . . . ? O55 C51 C52 O52 -179.0(4) . . . . ? O51 C51 C52 C53 -63.4(5) . . . . ? O55 C51 C52 C53 59.7(5) . . . . ? C58 O53 C53 C52 -109.0(5) . . . . ? C58 O53 C53 C54 129.5(5) . . . . ? O52 C52 C53 O53 63.0(5) . . . . ? C51 C52 C53 O53 -172.9(4) . . . . ? O52 C52 C53 C54 -178.0(4) . . . . ? C51 C52 C53 C54 -53.8(5) . . . . ? C1 O1 C54 C53 138.3(4) . . . . ? C1 O1 C54 C55 -101.3(4) . . . . ? O53 C53 C54 O1 -71.2(4) . . . . ? C52 C53 C54 O1 168.8(4) . . . . ? O53 C53 C54 C55 169.3(4) . . . . ? C52 C53 C54 C55 49.3(5) . . . . ? C51 O55 C55 C56 -177.0(3) . . . . ? C51 O55 C55 C54 59.6(5) . . . . ? O1 C54 C55 O55 -166.9(3) . . . . ? C53 C54 C55 O55 -50.0(5) . . . . ? O1 C54 C55 C56 74.9(5) . . . . ? C53 C54 C55 C56 -168.2(4) . . . . ? C59 O56 C56 C55 -178.6(4) . . . . ? O55 C55 C56 O56 78.4(4) . . . . ? C54 C55 C56 O56 -160.4(4) . . . . ? C302 O301 Ag2 S102 -82.4(16) . . . . ? C302 O301 Ag2 S101 106.5(16) . . . . ? O301 Ag2 S101 C106 56.1(3) . . . . ? S102 Ag2 S101 C106 -110.78(18) . . . . ? O301 Ag2 S101 C116 -62.0(2) . . . . ? S102 Ag2 S101 C116 131.06(15) . . . . ? O301 Ag2 S102 C136 68.6(3) . . . . ? S101 Ag2 S102 C136 -124.71(18) . . . . ? O301 Ag2 S102 C146 -49.5(3) . . . . ? S101 Ag2 S102 C146 117.26(16) . . . . ? C154 O101 C101 O105 95.1(4) . . . . ? C154 O101 C101 C102 -146.1(4) . . . . ? C105 O105 C101 O101 55.3(5) . . . . ? C105 O105 C101 C102 -64.2(5) . . . . ? C107 O102 C102 C103 -157.9(5) . . . . ? C107 O102 C102 C101 79.9(5) . . . . ? O101 C101 C102 O102 59.1(5) . . . . ? O105 C101 C102 O102 -179.6(4) . . . . ? O101 C101 C102 C103 -61.6(5) . . . . ? O105 C101 C102 C103 59.6(5) . . . . ? C108 O103 C103 C102 -102.8(5) . . . . ? C108 O103 C103 C104 136.3(4) . . . . ? O102 C102 C103 O103 64.7(5) . . . . ? C101 C102 C103 O103 -171.5(4) . . . . ? O102 C102 C103 C104 -177.9(4) . . . . ? C101 C102 C103 C104 -54.0(5) . . . . ? C111 O111 C104 C103 130.8(4) . . . . ? C111 O111 C104 C105 -106.1(4) . . . . ? O103 C103 C104 O111 -67.5(4) . . . . ? C102 C103 C104 O111 171.7(4) . . . . ? O103 C103 C104 C105 169.5(4) . . . . ? C102 C103 C104 C105 48.7(5) . . . . ? C101 O105 C105 C104 58.2(5) . . . . ? C101 O105 C105 C106 179.8(3) . . . . ? O111 C104 C105 O105 -167.1(3) . . . . ? C103 C104 C105 O105 -48.1(5) . . . . ? O111 C104 C105 C106 81.2(5) . . . . ? C103 C104 C105 C106 -159.8(4) . . . . ? O105 C105 C106 S101 129.1(3) . . . . ? C104 C105 C106 S101 -114.4(4) . . . . ? C116 S101 C106 C105 94.9(4) . . . . ? Ag2 S101 C106 C105 -24.5(4) . . . . ? C104 O111 C111 O115 72.8(4) . . . . ? C104 O111 C111 C112 -164.9(3) . . . . ? C115 O115 C111 O111 61.9(4) . . . . ? C115 O115 C111 C112 -61.9(4) . . . . ? C117 O112 C112 C113 -160.9(4) . . . . ? C117 O112 C112 C111 73.3(5) . . . . ? O111 C111 C112 O112 46.8(5) . . . . ? O115 C111 C112 O112 169.7(3) . . . . ? O111 C111 C112 C113 -75.3(5) . . . . ? O115 C111 C112 C113 47.6(5) . . . . ? C118 O113 C113 C112 -115.3(5) . . . . ? C118 O113 C113 C114 122.3(5) . . . . ? O112 C112 C113 O113 69.1(4) . . . . ? C111 C112 C113 O113 -165.8(4) . . . . ? O112 C112 C113 C114 -169.6(4) . . . . ? C111 C112 C113 C114 -44.5(5) . . . . ? C121 O121 C114 C115 -102.8(4) . . . . ? C121 O121 C114 C113 140.3(4) . . . . ? O113 C113 C114 O121 -67.2(4) . . . . ? C112 C113 C114 O121 172.3(3) . . . . ? O113 C113 C114 C115 172.5(4) . . . . ? C112 C113 C114 C115 52.0(5) . . . . ? C111 O115 C115 C116 -161.1(3) . . . . ? C111 O115 C115 C114 72.6(4) . . . . ? O121 C114 C115 O115 178.6(3) . . . . ? C113 C114 C115 O115 -64.8(4) . . . . ? O121 C114 C115 C116 61.0(5) . . . . ? C113 C114 C115 C116 177.6(4) . . . . ? O115 C115 C116 S101 85.2(4) . . . . ? C114 C115 C116 S101 -155.8(3) . . . . ? C106 S101 C116 C115 -50.9(4) . . . . ? Ag2 S101 C116 C115 74.7(3) . . . . ? C114 O121 C121 O125 100.5(4) . . . . ? C114 O121 C121 C122 -139.5(4) . . . . ? C125 O125 C121 O121 56.0(5) . . . . ? C125 O125 C121 C122 -65.1(4) . . . . ? C127 O122 C122 C123 -168.3(4) . . . . ? C127 O122 C122 C121 70.6(5) . . . . ? O121 C121 C122 O122 55.0(5) . . . . ? O125 C121 C122 O122 177.3(3) . . . . ? O121 C121 C122 C123 -63.7(5) . . . . ? O125 C121 C122 C123 58.6(5) . . . . ? C128 O123 C123 C124 121.5(4) . . . . ? C128 O123 C123 C122 -114.0(4) . . . . ? O122 C122 C123 O123 67.0(4) . . . . ? C121 C122 C123 O123 -170.2(3) . . . . ? O122 C122 C123 C124 -171.9(3) . . . . ? C121 C122 C123 C124 -49.0(5) . . . . ? C131 O131 C124 C123 137.0(4) . . . . ? C131 O131 C124 C125 -100.8(4) . . . . ? O123 C123 C124 O131 -75.3(4) . . . . ? C122 C123 C124 O131 162.6(3) . . . . ? O123 C123 C124 C125 164.2(3) . . . . ? C122 C123 C124 C125 42.1(5) . . . . ? C121 O125 C125 C126 -179.1(3) . . . . ? C121 O125 C125 C124 58.2(5) . . . . ? O131 C124 C125 O125 -162.3(3) . . . . ? C123 C124 C125 O125 -44.4(5) . . . . ? O131 C124 C125 C126 79.0(5) . . . . ? C123 C124 C125 C126 -163.1(4) . . . . ? C129 O126 C126 C125 -173.8(4) . . . . ? O125 C125 C126 O126 79.0(4) . . . . ? C124 C125 C126 O126 -159.0(4) . . . . ? C124 O131 C131 O135 98.8(4) . . . . ? C124 O131 C131 C132 -142.0(4) . . . . ? C135 O135 C131 O131 53.3(5) . . . . ? C135 O135 C131 C132 -67.0(4) . . . . ? C137 O132 C132 C133 -157.7(4) . . . . ? C137 O132 C132 C131 80.9(5) . . . . ? O131 C131 C132 O132 54.6(5) . . . . ? O135 C131 C132 O132 176.2(3) . . . . ? O131 C131 C132 C133 -64.3(5) . . . . ? O135 C131 C132 C133 57.4(4) . . . . ? C138 O133 C133 C132 -87.0(5) . . . . ? C138 O133 C133 C134 151.0(4) . . . . ? O132 C132 C133 O133 72.1(4) . . . . ? C131 C132 C133 O133 -165.6(4) . . . . ? O132 C132 C133 C134 -170.4(3) . . . . ? C131 C132 C133 C134 -48.0(5) . . . . ? C141 O141 C134 C133 131.3(4) . . . . ? C141 O141 C134 C135 -105.6(4) . . . . ? O133 C133 C134 O141 -73.0(4) . . . . ? C132 C133 C134 O141 166.1(3) . . . . ? O133 C133 C134 C135 165.1(3) . . . . ? C132 C133 C134 C135 44.2(5) . . . . ? C131 O135 C135 C134 61.9(4) . . . . ? C131 O135 C135 C136 -175.4(3) . . . . ? O141 C134 C135 O135 -166.0(3) . . . . ? C133 C134 C135 O135 -48.1(5) . . . . ? O141 C134 C135 C136 80.5(4) . . . . ? C133 C134 C135 C136 -161.6(4) . . . . ? O135 C135 C136 S102 126.6(3) . . . . ? C134 C135 C136 S102 -116.0(4) . . . . ? C146 S102 C136 C135 94.4(4) . . . . ? Ag2 S102 C136 C135 -24.5(4) . . . . ? C134 O141 C141 O145 75.6(4) . . . . ? C134 O141 C141 C142 -163.7(3) . . . . ? C145 O145 C141 O141 59.7(4) . . . . ? C145 O145 C141 C142 -62.4(4) . . . . ? C147 O142 C142 C143 -166.6(4) . . . . ? C147 O142 C142 C141 66.9(5) . . . . ? O141 C141 C142 O142 46.8(5) . . . . ? O145 C141 C142 O142 168.4(3) . . . . ? O141 C141 C142 C143 -76.1(5) . . . . ? O145 C141 C142 C143 45.5(5) . . . . ? C148 O143 C143 C144 118.2(5) . . . . ? C148 O143 C143 C142 -118.9(5) . . . . ? O142 C142 C143 O143 69.6(5) . . . . ? C141 C142 C143 O143 -164.0(4) . . . . ? O142 C142 C143 C144 -169.4(4) . . . . ? C141 C142 C143 C144 -43.0(5) . . . . ? C151 O151 C144 C145 -103.5(4) . . . . ? C151 O151 C144 C143 139.0(4) . . . . ? O143 C143 C144 O151 -64.9(4) . . . . ? C142 C143 C144 O151 174.5(3) . . . . ? O143 C143 C144 C145 172.8(4) . . . . ? C142 C143 C144 C145 52.2(5) . . . . ? C141 O145 C145 C146 -159.0(3) . . . . ? C141 O145 C145 C144 75.0(4) . . . . ? O151 C144 C145 O145 175.9(3) . . . . ? C143 C144 C145 O145 -66.0(4) . . . . ? O151 C144 C145 C146 58.2(5) . . . . ? C143 C144 C145 C146 176.2(4) . . . . ? O145 C145 C146 S102 82.7(4) . . . . ? C144 C145 C146 S102 -159.2(3) . . . . ? C136 S102 C146 C145 -48.6(4) . . . . ? Ag2 S102 C146 C145 75.4(3) . . . . ? C144 O151 C151 O155 100.0(4) . . . . ? C144 O151 C151 C152 -139.0(4) . . . . ? C155 O155 C151 O151 57.1(5) . . . . ? C155 O155 C151 C152 -65.2(4) . . . . ? C157 O152 C152 C153 -170.6(4) . . . . ? C157 O152 C152 C151 66.1(5) . . . . ? O151 C151 C152 O152 56.1(5) . . . . ? O155 C151 C152 O152 179.2(3) . . . . ? O151 C151 C152 C153 -64.7(5) . . . . ? O155 C151 C152 C153 58.4(5) . . . . ? C158 O153 C153 C152 -103.7(5) . . . . ? C158 O153 C153 C154 132.4(4) . . . . ? O152 C152 C153 O153 67.2(4) . . . . ? C151 C152 C153 O153 -167.8(4) . . . . ? O152 C152 C153 C154 -172.5(3) . . . . ? C151 C152 C153 C154 -47.5(5) . . . . ? C101 O101 C154 C153 142.7(4) . . . . ? C101 O101 C154 C155 -95.5(4) . . . . ? O153 C153 C154 O101 -78.3(4) . . . . ? C152 C153 C154 O101 159.9(3) . . . . ? O153 C153 C154 C155 161.7(4) . . . . ? C152 C153 C154 C155 39.9(5) . . . . ? C151 O155 C155 C156 -179.0(4) . . . . ? C151 O155 C155 C154 57.9(5) . . . . ? O101 C154 C155 O155 -159.8(3) . . . . ? C153 C154 C155 O155 -43.1(5) . . . . ? O101 C154 C155 C156 81.5(5) . . . . ? C153 C154 C155 C156 -161.9(4) . . . . ? C159 O156 C156 C155 -177.6(5) . . . . ? O155 C155 C156 O156 76.3(5) . . . . ? C154 C155 C156 O156 -161.3(4) . . . . ? _diffrn_measured_fraction_theta_max 0.998 _diffrn_reflns_theta_full 27.48 _diffrn_measured_fraction_theta_full 0.998 _refine_diff_density_max 1.347 _refine_diff_density_min -0.879 _refine_diff_density_rms 0.074