# Supplementary Material (ESI) for Chemical Communications # This journal is (c) The Royal Society of Chemistry 2011 data_global _journal_name_full Chem.Commun. _journal_coden_cambridge 0182 _journal_year ? _journal_volume ? _journal_page_first ? _publ_contact_author_name 'Zhang, Jianyong' _publ_contact_author_email zhjyong@mail.sysu.edu.cn loop_ _publ_author_name X.Wang J.Huang S.Xiang Yu.Liu J.Zhang A.Eichhofer D.Fenske ; S.Bai ; C.-Y.Su data_Ag6L6-SbF6 _database_code_depnum_ccdc_archive 'CCDC 802912' #TrackingRef '- Compds-rev2.cif' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C210 H162 Ag6 F36 N6 P12 Sb6' _chemical_formula_weight 5202.82 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Ag Ag 0.1306 4.2820 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Sb Sb -0.0562 5.8946 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting Monoclinic _symmetry_space_group_name_H-M P2(1)/n loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, -y-1/2, z-1/2' _cell_length_a 18.4879(6) _cell_length_b 34.8299(11) _cell_length_c 20.2362(10) _cell_angle_alpha 90.00 _cell_angle_beta 102.860(4) _cell_angle_gamma 90.00 _cell_volume 12703.9(9) _cell_formula_units_Z 2 _cell_measurement_temperature 150(2) _cell_measurement_reflns_used 13250 _cell_measurement_theta_min 2.2283 _cell_measurement_theta_max 61.2801 _exptl_crystal_description block _exptl_crystal_colour colorless _exptl_crystal_size_max 0.25 _exptl_crystal_size_mid 0.20 _exptl_crystal_size_min 0.15 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.360 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 5112 _exptl_absorpt_coefficient_mu 9.898 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.1910 _exptl_absorpt_correction_T_max 0.3183 _exptl_absorpt_process_details ; CrysAlis RED, Oxford Diffraction Ltd., Version 1.171.32.29 (release 10-06-2008 CrysAlis171 .NET) (compiled Jun 10 2008,16:49:55) Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm. ; _exptl_special_details ; ? ; _diffrn_ambient_temperature 150(2) _diffrn_radiation_wavelength 1.54178 _diffrn_radiation_type CuK\a _diffrn_radiation_source 'Ultra (Cu) X-ray Source' _diffrn_radiation_monochromator mirror _diffrn_detector_area_resol_mean 16.0855 _diffrn_measurement_device_type 'Oxford Germini S Ultra' _diffrn_measurement_method '\w ' _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 93050 _diffrn_reflns_av_R_equivalents 0.0853 _diffrn_reflns_av_sigmaI/netI 0.0863 _diffrn_reflns_limit_h_min -20 _diffrn_reflns_limit_h_max 21 _diffrn_reflns_limit_k_min -39 _diffrn_reflns_limit_k_max 36 _diffrn_reflns_limit_l_min -23 _diffrn_reflns_limit_l_max 22 _diffrn_reflns_theta_min 2.57 _diffrn_reflns_theta_max 61.61 _reflns_number_total 19309 _reflns_number_gt 10474 _reflns_threshold_expression >2sigma(I) _computing_data_collection ; CrysAlis CCD, Oxford Diffraction Ltd., Version 1.171.32.29 (release 10-06-2008 CrysAlis171 .NET) (compiled Jun 10 2008,16:49:55) ; _computing_cell_refinement ; CrysAlis RED, Oxford Diffraction Ltd., Version 1.171.32.29 (release 10-06-2008 CrysAlis171 .NET) (compiled Jun 10 2008,16:49:55) ; _computing_data_reduction ; CrysAlis RED, Oxford Diffraction Ltd., Version 1.171.32.29 (release 10-06-2008 CrysAlis171 .NET) (compiled Jun 10 2008,16:49:55) ; _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics ? _computing_publication_material ? _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. Due to poor crystal quality but large molecule, most of the six-membered rings could not be satisfactorily refined. Therefore, constrained refinement was applied to the molecule with SAME (768 restraints) and FLAT (3 restraints). In addition, all carbon atoms on pyridyl rings were refined isotropically, and SIMU and ISOR commands (570+660 restraints) were used to make the thermal parameters of most of the non-hydrogen atoms reasonable. Disorder of the phenyl rings was only treated by spliting the atoms partly ; _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^)+(0.0751P)^2^+290.0000P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment constr _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 19309 _refine_ls_number_parameters 1125 _refine_ls_number_restraints 2035 _refine_ls_R_factor_all 0.1550 _refine_ls_R_factor_gt 0.1116 _refine_ls_wR_factor_ref 0.2789 _refine_ls_wR_factor_gt 0.2544 _refine_ls_goodness_of_fit_ref 1.022 _refine_ls_restrained_S_all 1.001 _refine_ls_shift/su_max 0.062 _refine_ls_shift/su_mean 0.005 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Ag1 Ag -0.17387(4) -0.13290(2) 1.10793(4) 0.0594(2) Uani 1 1 d . . 1 Ag2 Ag 0.04287(4) -0.13693(3) 0.80517(4) 0.0604(2) Uani 1 1 d . . 1 Ag3 Ag -0.25262(4) 0.09883(3) 0.81882(4) 0.0626(2) Uani 1 1 d . A 1 P1 P 0.11818(15) 0.14184(8) 0.77183(14) 0.0538(8) Uani 1 1 d . . 1 P2 P -0.18722(16) 0.12580(9) 0.73622(15) 0.0606(9) Uani 1 1 d . A 1 P3 P -0.08150(14) -0.16754(8) 0.77800(14) 0.0512(7) Uani 1 1 d . A 1 P4 P -0.21301(15) -0.16869(9) 1.00215(17) 0.0637(9) Uani 1 1 d . A 1 P5 P -0.33459(13) 0.11916(8) 0.89371(15) 0.0533(8) Uani 1 1 d . A 1 P6 P -0.17573(15) 0.15045(8) 1.15493(15) 0.0541(8) Uani 1 1 d . . 1 N3 N -0.2003(3) -0.0695(2) 1.0849(4) 0.048(2) Uani 1 1 d D A 1 C71 C -0.1455(5) -0.0419(2) 1.0959(5) 0.058(3) Uani 1 1 d DU A 1 H71A H -0.0955 -0.0500 1.1108 0.069 Uiso 1 1 calc R A 1 C72 C -0.1604(4) -0.0018(2) 1.0862(5) 0.060(3) Uani 1 1 d DU A 1 H72A H -0.1206 0.0161 1.0945 0.072 Uiso 1 1 calc R A 1 C73 C -0.2322(4) 0.0111(2) 1.0648(5) 0.053(3) Uani 1 1 d DU A 1 C74 C -0.2871(4) -0.0163(2) 1.0537(5) 0.056(3) Uani 1 1 d DU A 1 H74A H -0.3375 -0.0088 1.0386 0.067 Uiso 1 1 calc R A 1 C75 C -0.2692(5) -0.0545(3) 1.0645(6) 0.070(3) Uani 1 1 d DU A 1 H75A H -0.3093 -0.0722 1.0567 0.084 Uiso 1 1 calc R A 1 C76 C -0.2459(3) 0.04996(13) 1.0539(2) 0.040(2) Uiso 1 1 d GDU A 1 C77 C -0.2882(3) 0.06289(16) 0.9923(3) 0.043(3) Uiso 0.80 1 d PGDU A 1 H77A H -0.3118 0.0450 0.9590 0.051 Uiso 1 1 calc R A 1 C78 C -0.2958(4) 0.10205(17) 0.9794(3) 0.041(3) Uiso 0.70 1 d PGDU A 1 C79 C -0.2612(4) 0.12828(13) 1.0280(4) 0.035(2) Uiso 0.80 1 d PGDU A 1 H79A H -0.2665 0.1550 1.0192 0.042 Uiso 1 1 calc R A 1 C80 C -0.2190(4) 0.11534(15) 1.0896(3) 0.058(3) Uiso 1 1 d GDU A 1 C81 C -0.2113(3) 0.07618(16) 1.1025(3) 0.057(3) Uiso 1 1 d GDU A 1 H81A H -0.1824 0.0673 1.1446 0.068 Uiso 1 1 calc R A 1 N1 N 0.0230(4) -0.0723(2) 0.7849(3) 0.050(2) Uani 1 1 d DU A 1 C1 C 0.0458(6) -0.0528(2) 0.7345(5) 0.065(3) Uani 1 1 d DU A 1 H1A H 0.0729 -0.0663 0.7072 0.079 Uiso 1 1 calc R A 1 C2 C 0.0305(5) -0.0132(2) 0.7211(5) 0.064(3) Uani 1 1 d DU A 1 H2A H 0.0470 -0.0010 0.6851 0.077 Uiso 1 1 calc R A 1 C3 C -0.0077(4) 0.0075(2) 0.7595(4) 0.051(2) Uani 1 1 d DU A 1 C4 C -0.0331(5) -0.0119(2) 0.8092(4) 0.053(3) Uani 1 1 d DU A 1 H4A H -0.0616 0.0011 0.8359 0.063 Uiso 1 1 calc R A 1 C5 C -0.0169(5) -0.0505(2) 0.8198(4) 0.051(3) Uani 1 1 d DU A 1 H5A H -0.0352 -0.0628 0.8545 0.061 Uiso 1 1 calc R A 1 C6 C -0.0168(3) 0.04654(13) 0.7505(3) 0.050(2) Uiso 1 1 d GDU A 1 C7 C -0.0860(3) 0.06342(15) 0.7448(4) 0.052(3) Uiso 0.90 1 d PGDU A 1 H7A H -0.1286 0.0478 0.7428 0.063 Uiso 1 1 calc R A 1 C8 C -0.0930(3) 0.10316(16) 0.7420(4) 0.043(3) Uiso 0.80 1 d PGDU A 1 C9 C -0.0308(4) 0.12601(13) 0.7449(3) 0.030 Uiso 1 1 d GDU A 1 H9A H -0.0355 0.1532 0.7430 0.036 Uiso 1 1 calc R A 1 C10 C 0.0385(3) 0.10914(15) 0.7506(4) 0.052(3) Uiso 0.70 1 d PGDU A 1 C11 C 0.0455(3) 0.06940(16) 0.7534(4) 0.077(3) Uiso 1 1 d GDU A 1 H11A H 0.0928 0.0579 0.7573 0.093 Uiso 1 1 calc R A 1 N2 N -0.2376(4) 0.0338(2) 0.8287(4) 0.056(2) Uani 1 1 d DU A 1 C36 C -0.2005(5) 0.0182(2) 0.8887(4) 0.053(3) Uani 1 1 d DU A 1 H36A H -0.1817 0.0352 0.9252 0.064 Uiso 1 1 calc R A 1 C37 C -0.1880(5) -0.0221(2) 0.9001(4) 0.048(2) Uani 1 1 d DU A 1 H37A H -0.1623 -0.0311 0.9432 0.058 Uiso 1 1 calc R A 1 C38 C -0.2132(5) -0.0475(2) 0.8485(4) 0.058(3) Uani 1 1 d DU A 1 C39 C -0.2556(6) -0.0319(3) 0.7902(5) 0.073(3) Uani 1 1 d DU A 1 H39A H -0.2805 -0.0487 0.7555 0.088 Uiso 1 1 calc R A 1 C40 C -0.2634(6) 0.0074(3) 0.7802(5) 0.075(3) Uani 1 1 d DU A 1 H40A H -0.2883 0.0163 0.7367 0.090 Uiso 1 1 calc R A 1 C41 C -0.1983(3) -0.08638(14) 0.8580(3) 0.042(2) Uiso 1 1 d GDU A 1 C42 C -0.2112(4) -0.10517(17) 0.9149(3) 0.045(3) Uiso 0.80 1 d PGDU A 1 H42A H -0.2344 -0.0919 0.9456 0.054 Uiso 1 1 calc R A 1 C43 C -0.1902(4) -0.14331(17) 0.9267(3) 0.049(3) Uiso 0.80 1 d PGDU A 1 C44 C -0.1563(4) -0.16268(15) 0.8817(4) 0.056(3) Uiso 1 1 d GDU A 1 H44A H -0.1419 -0.1888 0.8898 0.067 Uiso 1 1 calc R A 1 C45 C -0.1434(4) -0.14390(17) 0.8249(4) 0.063(4) Uiso 0.80 1 d PGDU A 1 C46 C -0.1643(4) -0.10575(17) 0.8130(3) 0.066(3) Uiso 1 1 d GDU A 1 H46A H -0.1555 -0.0929 0.7741 0.079 Uiso 1 1 calc R A 1 C12 C 0.1718(4) 0.1276(3) 0.7122(4) 0.070(3) Uani 1 1 d DU B 1 C13 C 0.1377(4) 0.1124(3) 0.6495(3) 0.083(3) Uani 1 1 d DU B 1 H13A H 0.0855 0.1086 0.6373 0.100 Uiso 1 1 calc R B 1 C14 C 0.1839(4) 0.1027(3) 0.6041(4) 0.093(4) Uani 1 1 d DU B 1 H14A H 0.1629 0.0926 0.5604 0.111 Uiso 1 1 calc R B 1 C15 C 0.2585(5) 0.1081(4) 0.6243(4) 0.087(3) Uani 1 1 d DU B 1 H15A H 0.2888 0.1007 0.5942 0.105 Uiso 1 1 calc R B 1 C16 C 0.2912(5) 0.1229(4) 0.6836(4) 0.086(3) Uani 1 1 d DU B 1 H16A H 0.3435 0.1264 0.6948 0.104 Uiso 1 1 calc R B 1 C17 C 0.2476(4) 0.1335(3) 0.7302(5) 0.075(3) Uani 1 1 d DU B 1 H17A H 0.2701 0.1445 0.7729 0.090 Uiso 1 1 calc R B 1 C18 C 0.0957(5) 0.1924(2) 0.7528(4) 0.076(3) Uani 1 1 d DU C 1 C19 C 0.0757(5) 0.2032(3) 0.6852(5) 0.117(4) Uani 1 1 d DU C 1 H19A H 0.0716 0.1847 0.6501 0.141 Uiso 1 1 calc R C 1 C20 C 0.0617(7) 0.2422(3) 0.6702(5) 0.132(5) Uani 1 1 d DU C 1 H20A H 0.0472 0.2505 0.6245 0.159 Uiso 1 1 calc R C 1 C21 C 0.0692(9) 0.2679(3) 0.7219(4) 0.132(5) Uani 1 1 d DU C 1 H21A H 0.0623 0.2943 0.7109 0.159 Uiso 1 1 calc R C 1 C22 C 0.0852(9) 0.2582(3) 0.7857(5) 0.132(5) Uani 1 1 d DU C 1 H22A H 0.0841 0.2767 0.8200 0.158 Uiso 1 1 calc R C 1 C23 C 0.1047(9) 0.2188(3) 0.8029(5) 0.121(4) Uani 1 1 d DU C 1 H23A H 0.1236 0.2115 0.8487 0.146 Uiso 1 1 calc R C 1 C24 C -0.1714(5) 0.1780(3) 0.7434(5) 0.051(3) Uani 1 1 d DU A 1 C25 C -0.1422(5) 0.1943(4) 0.8027(6) 0.074(3) Uani 1 1 d DU A 1 H25A H -0.1299 0.1782 0.8416 0.089 Uiso 1 1 calc R A 1 C26 C -0.1283(6) 0.2347(4) 0.8113(7) 0.088(4) Uani 1 1 d DU A 1 H26A H -0.1076 0.2453 0.8547 0.105 Uiso 1 1 calc R A 1 C27 C -0.1448(8) 0.2566(4) 0.7576(7) 0.095(4) Uani 1 1 d DU A 1 H27A H -0.1345 0.2833 0.7611 0.114 Uiso 1 1 calc R A 1 C28 C -0.1760(9) 0.2412(2) 0.6984(8) 0.116(4) Uani 1 1 d DU A 1 H28A H -0.1928 0.2581 0.6614 0.139 Uiso 1 1 calc R A 1 C29 C -0.1864(8) 0.2005(2) 0.6862(7) 0.091(4) Uani 1 1 d DU A 1 H29A H -0.2023 0.1900 0.6419 0.109 Uiso 1 1 calc R A 1 C30 C -0.2370(4) 0.1172(3) 0.6502(4) 0.079(3) Uani 1 1 d DU A 1 C31 C -0.2037(5) 0.1143(3) 0.5951(4) 0.089(4) Uani 1 1 d DU A 1 H31A H -0.1515 0.1171 0.6017 0.107 Uiso 1 1 calc R A 1 C32 C -0.2468(5) 0.1071(3) 0.5298(5) 0.109(4) Uani 1 1 d DU A 1 H32A H -0.2244 0.1061 0.4919 0.131 Uiso 1 1 calc R A 1 C33 C -0.3214(5) 0.1016(4) 0.5216(5) 0.119(4) Uani 1 1 d DU A 1 H33A H -0.3500 0.0944 0.4784 0.142 Uiso 1 1 calc R A 1 C34 C -0.3547(6) 0.1061(5) 0.5719(4) 0.119(4) Uani 1 1 d DU A 1 H34A H -0.4073 0.1051 0.5636 0.143 Uiso 1 1 calc R A 1 C35 C -0.3126(5) 0.1124(4) 0.6386(5) 0.104(4) Uani 1 1 d DU A 1 H35A H -0.3367 0.1132 0.6755 0.125 Uiso 1 1 calc R A 1 C47 C -0.0802(5) -0.2191(3) 0.7932(5) 0.100(4) Uani 1 1 d DU A 1 C48 C -0.0161(6) -0.2335(3) 0.8355(5) 0.144(5) Uani 1 1 d DU A 1 H48A H 0.0247 -0.2170 0.8525 0.172 Uiso 1 1 calc R A 1 C49 C -0.0122(6) -0.2724(3) 0.8529(7) 0.151(5) Uani 1 1 d DU A 1 H49A H 0.0310 -0.2824 0.8824 0.181 Uiso 1 1 calc R A 1 C50 C -0.0703(6) -0.2959(3) 0.8275(8) 0.133(5) Uani 1 1 d DU A 1 H50A H -0.0658 -0.3226 0.8371 0.160 Uiso 1 1 calc R A 1 C51 C -0.1322(7) -0.2827(3) 0.7903(8) 0.152(5) Uani 1 1 d DU A 1 H51A H -0.1734 -0.2994 0.7767 0.183 Uiso 1 1 calc R A 1 C52 C -0.1383(7) -0.2432(3) 0.7698(8) 0.147(5) Uani 1 1 d DU A 1 H52A H -0.1823 -0.2339 0.7403 0.176 Uiso 1 1 calc R A 1 C53 C -0.1315(4) -0.1599(2) 0.6920(4) 0.049(2) Uani 1 1 d DU A 1 C54 C -0.2081(4) -0.1628(2) 0.6737(4) 0.062(3) Uani 1 1 d DU A 1 H54A H -0.2360 -0.1690 0.7064 0.075 Uiso 1 1 calc R A 1 C55 C -0.2440(5) -0.1562(3) 0.6052(4) 0.074(3) Uani 1 1 d DU A 1 H55A H -0.2966 -0.1573 0.5914 0.089 Uiso 1 1 calc R A 1 C56 C -0.2020(4) -0.1483(4) 0.5590(5) 0.080(3) Uani 1 1 d DU A 1 H56A H -0.2268 -0.1442 0.5132 0.096 Uiso 1 1 calc R A 1 C57 C -0.1290(4) -0.1460(3) 0.5747(4) 0.065(3) Uani 1 1 d DU A 1 H57A H -0.1017 -0.1414 0.5409 0.078 Uiso 1 1 calc R A 1 C58 C -0.0924(5) -0.1507(3) 0.6440(4) 0.062(3) Uani 1 1 d DU A 1 H58A H -0.0401 -0.1475 0.6571 0.075 Uiso 1 1 calc R A 1 C59 C -0.1782(4) -0.2179(2) 1.0007(5) 0.067(3) Uani 1 1 d DU A 1 C60 C -0.1011(4) -0.2220(2) 1.0178(5) 0.078(3) Uani 1 1 d DU A 1 H60A H -0.0695 -0.2002 1.0236 0.094 Uiso 1 1 calc R A 1 C61 C -0.0716(5) -0.2592(2) 1.0260(5) 0.081(3) Uani 1 1 d DU A 1 H61A H -0.0194 -0.2630 1.0374 0.097 Uiso 1 1 calc R A 1 C62 C -0.1184(4) -0.2899(3) 1.0174(6) 0.074(3) Uani 1 1 d DU A 1 H62A H -0.0978 -0.3150 1.0232 0.088 Uiso 1 1 calc R A 1 C63 C -0.1915(4) -0.2862(2) 1.0012(6) 0.068(3) Uani 1 1 d DU A 1 H63A H -0.2221 -0.3084 0.9946 0.081 Uiso 1 1 calc R A 1 C64 C -0.2240(5) -0.2492(2) 0.9938(5) 0.063(3) Uani 1 1 d DU A 1 H64A H -0.2764 -0.2461 0.9842 0.076 Uiso 1 1 calc R A 1 C65 C -0.3129(4) -0.1725(3) 0.9767(4) 0.064(3) Uani 1 1 d DU A 1 C66 C -0.3530(4) -0.1727(3) 1.0266(5) 0.083(3) Uani 1 1 d DU A 1 H66A H -0.3281 -0.1710 1.0729 0.099 Uiso 1 1 calc R A 1 C67 C -0.4309(5) -0.1753(3) 1.0086(5) 0.096(4) Uani 1 1 d DU A 1 H67A H -0.4591 -0.1751 1.0425 0.116 Uiso 1 1 calc R A 1 C68 C -0.4653(5) -0.1782(4) 0.9418(4) 0.088(4) Uani 1 1 d DU A 1 H68A H -0.5176 -0.1816 0.9298 0.105 Uiso 1 1 calc R A 1 C69 C -0.4280(4) -0.1764(4) 0.8931(5) 0.092(4) Uani 1 1 d DU A 1 H69A H -0.4539 -0.1759 0.8469 0.111 Uiso 1 1 calc R A 1 C70 C -0.3486(4) -0.1752(4) 0.9100(4) 0.077(3) Uani 1 1 d DU A 1 H70A H -0.3212 -0.1762 0.8755 0.093 Uiso 1 1 calc R A 1 C82 C -0.4290(4) 0.0995(3) 0.8742(4) 0.068(3) Uani 1 1 d DU A 1 C83 C -0.4620(4) 0.0931(2) 0.8057(4) 0.067(3) Uani 1 1 d DU A 1 H83A H -0.4353 0.0974 0.7713 0.081 Uiso 1 1 calc R A 1 C84 C -0.5358(4) 0.0802(3) 0.7895(5) 0.088(4) Uani 1 1 d DU A 1 H84A H -0.5597 0.0757 0.7436 0.105 Uiso 1 1 calc R A 1 C85 C -0.5734(5) 0.0741(4) 0.8396(4) 0.086(4) Uani 1 1 d DU A 1 H85A H -0.6233 0.0654 0.8277 0.103 Uiso 1 1 calc R A 1 C86 C -0.5420(5) 0.0801(4) 0.9044(5) 0.086(4) Uani 1 1 d DU A 1 H86A H -0.5694 0.0758 0.9382 0.104 Uiso 1 1 calc R A 1 C87 C -0.4674(4) 0.0928(3) 0.9231(5) 0.072(3) Uani 1 1 d DU A 1 H87A H -0.4443 0.0966 0.9695 0.086 Uiso 1 1 calc R A 1 C88 C -0.3428(4) 0.1708(3) 0.9004(5) 0.078(3) Uani 1 1 d DU A 1 C89 C -0.3955(5) 0.1864(3) 0.9310(5) 0.102(4) Uani 1 1 d DU A 1 H89A H -0.4290 0.1703 0.9474 0.123 Uiso 1 1 calc R A 1 C90 C -0.3994(6) 0.2265(3) 0.9379(6) 0.118(4) Uani 1 1 d DU A 1 H90A H -0.4344 0.2377 0.9602 0.142 Uiso 1 1 calc R A 1 C91 C -0.3523(5) 0.2490(3) 0.9123(7) 0.122(4) Uani 1 1 d DU A 1 H91A H -0.3594 0.2761 0.9113 0.147 Uiso 1 1 calc R A 1 C92 C -0.2974(7) 0.2348(3) 0.8888(8) 0.134(5) Uani 1 1 d DU A 1 H92A H -0.2618 0.2514 0.8765 0.161 Uiso 1 1 calc R A 1 C93 C -0.2915(6) 0.1944(3) 0.8819(7) 0.120(4) Uani 1 1 d DU A 1 H93A H -0.2522 0.1838 0.8645 0.144 Uiso 1 1 calc R A 1 C94 C -0.2315(4) 0.1427(3) 1.2173(4) 0.069(3) Uani 1 1 d DU D 1 C95 C -0.3071(4) 0.1356(3) 1.1970(4) 0.079(3) Uani 1 1 d DU D 1 H95A H -0.3300 0.1317 1.1506 0.095 Uiso 1 1 calc R D 1 C96 C -0.3485(5) 0.1345(3) 1.2473(4) 0.094(4) Uani 1 1 d DU D 1 H96A H -0.4005 0.1301 1.2348 0.112 Uiso 1 1 calc R D 1 C97 C -0.3153(5) 0.1396(4) 1.3138(5) 0.104(4) Uani 1 1 d DU D 1 H97A H -0.3444 0.1380 1.3469 0.125 Uiso 1 1 calc R D 1 C98 C -0.2439(5) 0.1467(4) 1.3333(5) 0.099(4) Uani 1 1 d DU D 1 H98A H -0.2218 0.1505 1.3799 0.119 Uiso 1 1 calc R D 1 C99 C -0.2001(5) 0.1486(4) 1.2841(4) 0.086(3) Uani 1 1 d DU D 1 H99A H -0.1485 0.1539 1.2979 0.103 Uiso 1 1 calc R D 1 C100 C -0.1952(4) 0.1974(2) 1.1185(5) 0.070(3) Uani 1 1 d DU E 1 C101 C -0.2460(5) 0.2227(2) 1.1399(6) 0.093(4) Uani 1 1 d DU E 1 H101 H -0.2746 0.2141 1.1707 0.112 Uiso 1 1 calc R E 1 C102 C -0.2534(6) 0.2605(3) 1.1150(6) 0.117(4) Uani 1 1 d DU E 1 H10C H -0.2852 0.2783 1.1302 0.141 Uiso 1 1 calc R E 1 C103 C -0.2146(6) 0.2710(3) 1.0691(6) 0.123(4) Uani 1 1 d DU E 1 H10D H -0.2235 0.2957 1.0489 0.148 Uiso 1 1 calc R E 1 C104 C -0.1646(7) 0.24868(19) 1.0506(7) 0.118(4) Uani 1 1 d DU E 1 H10E H -0.1328 0.2589 1.0240 0.141 Uiso 1 1 calc R E 1 C105 C -0.1581(6) 0.2089(2) 1.0707(5) 0.091(4) Uani 1 1 d DU E 1 H10F H -0.1291 0.1914 1.0515 0.110 Uiso 1 1 calc R E 1 Sb3 Sb -0.55914(6) 0.12415(5) 0.32692(6) 0.1240(5) Uani 1 1 d DU F 1 F13 F -0.5372(6) 0.0854(3) 0.2779(6) 0.210(6) Uani 1 1 d DU F 1 F14 F -0.5797(6) 0.1657(3) 0.3801(6) 0.186(5) Uani 1 1 d DU F 1 F15 F -0.4803(6) 0.1124(4) 0.3905(5) 0.186(5) Uani 1 1 d DU F 1 F16 F -0.5057(5) 0.1552(3) 0.2874(6) 0.190(5) Uani 1 1 d DU F 1 F17 F -0.6461(4) 0.1307(3) 0.2610(5) 0.151(4) Uani 1 1 d DU F 1 F18 F -0.6153(5) 0.0923(3) 0.3689(5) 0.177(4) Uani 1 1 d DU F 1 Sb1 Sb 0.03364(3) -0.100456(19) 1.02479(3) 0.04066(16) Uani 1 1 d U G 1 F1 F 0.1256(4) -0.1209(3) 1.0714(5) 0.116(3) Uani 1 1 d U G 1 F2 F -0.0532(3) -0.0789(3) 0.9799(4) 0.099(3) Uani 1 1 d U G 1 F3 F 0.0273(5) -0.1363(3) 0.9573(4) 0.127(3) Uani 1 1 d U G 1 F4 F -0.0171(4) -0.1324(2) 1.0713(4) 0.096(2) Uani 1 1 d U G 1 F5 F 0.0835(4) -0.0689(2) 0.9782(4) 0.089(2) Uani 1 1 d U G 1 F6 F 0.0383(4) -0.0653(3) 1.0945(4) 0.101(3) Uani 1 1 d U G 1 Sb2 Sb -0.06113(10) 0.18665(6) 0.49731(10) 0.1772(7) Uani 1 1 d DU H 1 F7 F -0.1522(6) 0.1661(5) 0.4856(9) 0.297(8) Uani 1 1 d DU H 1 F8 F 0.0385(5) 0.2032(4) 0.5197(6) 0.200(5) Uani 1 1 d DU H 1 F9 F -0.0407(6) 0.1475(4) 0.4482(6) 0.229(6) Uani 1 1 d DU H 1 F10 F -0.0963(8) 0.2164(4) 0.4317(6) 0.225(5) Uani 1 1 d DU H 1 F11 F -0.0844(6) 0.2111(3) 0.5754(5) 0.189(5) Uani 1 1 d DU H 1 F12 F -0.0307(8) 0.1477(4) 0.5653(6) 0.253(7) Uani 1 1 d DU H 1 C9' C -0.0191(7) 0.1114(4) 0.7471(6) 0.025 Uiso 0.60 1 d P I 2 C44' C -0.1656(8) -0.1456(4) 0.8588(7) 0.035 Uiso 0.60 1 d P J 2 C78' C -0.2643(6) 0.1075(3) 1.0322(5) 0.025 Uiso 0.70 1 d P K 2 loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Ag1 0.0527(4) 0.0531(5) 0.0748(5) 0.0069(4) 0.0190(4) -0.0046(4) Ag2 0.0467(4) 0.0637(5) 0.0742(5) -0.0036(4) 0.0205(3) -0.0054(4) Ag3 0.0506(4) 0.0656(6) 0.0718(5) 0.0132(4) 0.0141(4) 0.0010(4) P1 0.0565(14) 0.0433(16) 0.0636(16) 0.0188(13) 0.0177(12) -0.0035(12) P2 0.0641(16) 0.0493(18) 0.0621(17) 0.0120(14) 0.0005(14) 0.0117(14) P3 0.0500(13) 0.0475(16) 0.0621(15) -0.0082(13) 0.0250(11) -0.0048(12) P4 0.0533(14) 0.0507(18) 0.092(2) 0.0028(16) 0.0259(14) -0.0034(14) P5 0.0383(12) 0.0426(15) 0.0786(18) 0.0048(14) 0.0117(12) 0.0072(12) P6 0.0594(14) 0.0375(15) 0.0695(16) 0.0036(13) 0.0230(13) 0.0059(13) N3 0.029(3) 0.069(6) 0.048(4) 0.010(4) 0.011(3) -0.010(4) C71 0.055(5) 0.059(6) 0.061(5) 0.000(5) 0.015(4) -0.006(5) C72 0.055(5) 0.061(6) 0.063(5) -0.004(5) 0.011(4) 0.002(5) C73 0.040(4) 0.059(5) 0.059(5) -0.001(4) 0.007(4) -0.005(4) C74 0.039(4) 0.052(5) 0.077(5) 0.007(5) 0.015(4) 0.011(4) C75 0.057(5) 0.077(7) 0.076(6) 0.005(6) 0.015(5) 0.011(5) N1 0.045(4) 0.054(5) 0.055(4) -0.003(4) 0.021(3) -0.014(3) C1 0.066(5) 0.059(6) 0.071(5) -0.004(5) 0.015(5) -0.004(5) C2 0.075(5) 0.055(6) 0.071(5) -0.002(5) 0.032(4) -0.001(5) C3 0.047(4) 0.045(5) 0.063(5) -0.001(4) 0.017(4) 0.004(4) C4 0.050(4) 0.055(5) 0.057(5) 0.004(4) 0.018(4) 0.005(4) C5 0.043(4) 0.061(5) 0.052(5) -0.007(4) 0.016(4) -0.008(4) N2 0.048(4) 0.062(5) 0.057(4) 0.011(4) 0.011(3) -0.007(4) C36 0.045(4) 0.053(5) 0.065(5) 0.008(5) 0.019(4) -0.003(4) C37 0.047(4) 0.049(5) 0.050(5) 0.008(4) 0.014(4) 0.003(4) C38 0.060(5) 0.068(5) 0.049(4) 0.003(4) 0.017(4) 0.003(4) C39 0.077(6) 0.062(6) 0.071(6) -0.007(5) -0.002(5) -0.003(5) C40 0.073(6) 0.074(6) 0.077(6) 0.006(5) 0.011(5) -0.004(5) C12 0.069(5) 0.074(6) 0.067(5) 0.033(5) 0.012(5) -0.003(5) C13 0.085(6) 0.101(7) 0.066(5) 0.020(5) 0.023(5) 0.003(6) C14 0.100(6) 0.109(7) 0.073(6) 0.009(6) 0.025(5) 0.000(6) C15 0.090(6) 0.101(7) 0.077(6) 0.017(6) 0.031(5) -0.001(6) C16 0.084(6) 0.091(7) 0.090(6) 0.023(6) 0.031(5) 0.011(6) C17 0.067(5) 0.091(6) 0.071(5) 0.029(5) 0.025(5) 0.003(5) C18 0.073(5) 0.058(6) 0.097(6) 0.039(5) 0.023(5) 0.016(5) C19 0.126(7) 0.100(7) 0.126(7) 0.029(7) 0.026(6) 0.007(7) C20 0.146(8) 0.112(8) 0.137(8) 0.025(7) 0.026(7) 0.001(7) C21 0.132(7) 0.119(8) 0.139(8) 0.020(7) 0.018(7) 0.007(7) C22 0.143(8) 0.112(8) 0.134(8) 0.014(7) 0.017(7) 0.015(7) C23 0.133(7) 0.104(7) 0.124(7) 0.024(7) 0.021(7) 0.010(7) C24 0.050(5) 0.037(5) 0.065(5) 0.005(4) 0.009(4) -0.005(4) C25 0.080(6) 0.057(6) 0.078(6) 0.019(5) 0.004(5) 0.002(5) C26 0.091(6) 0.080(7) 0.090(6) 0.003(6) 0.014(5) -0.012(6) C27 0.103(7) 0.072(6) 0.099(7) 0.014(6) 0.001(6) -0.021(6) C28 0.144(7) 0.090(7) 0.101(7) 0.028(6) 0.000(6) -0.010(7) C29 0.120(7) 0.073(6) 0.073(6) 0.016(6) 0.006(6) -0.023(6) C30 0.085(6) 0.067(6) 0.079(6) 0.013(5) 0.001(5) 0.015(5) C31 0.103(7) 0.080(7) 0.076(6) 0.005(6) 0.002(6) -0.001(6) C32 0.118(7) 0.100(7) 0.100(7) 0.007(6) 0.005(6) 0.009(6) C33 0.114(7) 0.109(7) 0.117(7) 0.009(7) -0.005(7) 0.013(7) C34 0.108(7) 0.116(7) 0.116(7) 0.008(7) -0.009(6) 0.009(7) C35 0.089(7) 0.108(7) 0.103(7) 0.007(6) -0.006(6) 0.007(6) C47 0.086(6) 0.085(7) 0.128(7) 0.001(6) 0.024(6) -0.006(6) C48 0.126(8) 0.119(8) 0.176(8) 0.025(7) 0.014(7) -0.010(7) C49 0.141(8) 0.123(8) 0.179(8) 0.020(7) 0.015(7) -0.010(7) C50 0.119(7) 0.116(8) 0.158(8) 0.013(7) 0.018(7) -0.014(7) C51 0.144(8) 0.126(8) 0.176(8) 0.017(7) 0.013(7) -0.023(7) C52 0.132(8) 0.125(8) 0.171(8) 0.013(7) 0.006(7) -0.007(7) C53 0.053(4) 0.035(5) 0.066(5) -0.007(4) 0.027(4) -0.001(4) C54 0.066(5) 0.053(5) 0.074(5) -0.015(5) 0.029(4) -0.008(5) C55 0.070(5) 0.069(6) 0.082(6) -0.010(5) 0.015(5) 0.005(5) C56 0.095(6) 0.073(6) 0.070(6) 0.001(5) 0.013(5) 0.004(6) C57 0.082(5) 0.048(5) 0.069(5) 0.007(5) 0.025(5) -0.001(5) C58 0.071(5) 0.055(6) 0.065(5) -0.003(5) 0.025(4) -0.007(5) C59 0.060(5) 0.060(6) 0.087(6) 0.001(5) 0.027(5) 0.003(5) C60 0.063(5) 0.068(6) 0.108(6) 0.000(6) 0.027(5) -0.004(5) C61 0.070(6) 0.067(6) 0.106(6) -0.004(6) 0.024(5) -0.002(5) C62 0.084(6) 0.050(6) 0.087(6) -0.002(5) 0.020(5) 0.002(5) C63 0.077(6) 0.049(5) 0.076(6) 0.002(5) 0.015(5) -0.005(5) C64 0.068(5) 0.049(5) 0.077(5) 0.004(5) 0.027(5) -0.009(5) C65 0.059(5) 0.054(6) 0.082(6) -0.005(5) 0.022(4) 0.001(5) C66 0.063(5) 0.091(7) 0.094(6) 0.005(6) 0.019(5) -0.001(5) C67 0.075(6) 0.108(7) 0.112(7) 0.000(6) 0.031(5) -0.007(6) C68 0.076(6) 0.093(7) 0.095(6) -0.009(6) 0.019(5) 0.000(6) C69 0.085(6) 0.089(7) 0.102(7) -0.016(6) 0.016(6) -0.010(6) C70 0.067(5) 0.074(6) 0.098(6) -0.014(6) 0.033(5) 0.000(5) C82 0.054(5) 0.070(6) 0.079(6) 0.006(5) 0.012(5) 0.004(5) C83 0.051(5) 0.071(6) 0.075(6) -0.001(5) 0.001(5) -0.001(5) C84 0.068(6) 0.097(7) 0.091(6) -0.006(6) 0.000(5) -0.001(6) C85 0.063(5) 0.092(7) 0.101(7) -0.008(6) 0.014(5) -0.007(5) C86 0.062(5) 0.091(7) 0.105(7) 0.003(6) 0.016(5) -0.002(5) C87 0.047(5) 0.082(6) 0.086(6) -0.005(5) 0.017(5) -0.003(5) C88 0.084(6) 0.060(6) 0.096(6) 0.004(5) 0.031(5) 0.012(5) C89 0.077(6) 0.090(7) 0.137(7) -0.017(6) 0.020(6) -0.001(6) C90 0.101(7) 0.110(7) 0.141(7) -0.024(7) 0.021(6) 0.014(6) C91 0.134(7) 0.099(7) 0.138(8) 0.004(7) 0.038(7) 0.018(7) C92 0.156(8) 0.101(8) 0.154(8) -0.005(7) 0.053(7) 0.004(7) C93 0.143(7) 0.087(7) 0.141(7) 0.004(7) 0.054(6) 0.010(7) C94 0.060(5) 0.069(6) 0.086(6) -0.002(5) 0.030(5) 0.006(5) C95 0.074(5) 0.080(6) 0.091(6) -0.012(5) 0.033(5) 0.010(5) C96 0.073(6) 0.102(7) 0.116(7) -0.007(6) 0.042(5) 0.005(6) C97 0.095(6) 0.123(7) 0.107(7) -0.002(6) 0.048(5) 0.000(6) C98 0.095(6) 0.119(7) 0.086(6) -0.003(6) 0.027(6) -0.002(6) C99 0.082(6) 0.095(7) 0.087(6) -0.009(6) 0.030(5) -0.001(6) C100 0.077(6) 0.046(5) 0.082(6) 0.010(5) 0.004(5) -0.005(5) C101 0.103(7) 0.075(7) 0.099(7) 0.003(6) 0.018(6) 0.004(6) C102 0.129(7) 0.100(7) 0.118(7) -0.004(7) 0.016(6) 0.012(7) C103 0.136(8) 0.100(7) 0.127(8) 0.007(7) 0.015(7) -0.002(7) C104 0.135(7) 0.093(7) 0.123(7) 0.021(7) 0.023(7) -0.008(7) C105 0.106(7) 0.065(6) 0.096(7) 0.010(6) 0.006(6) 0.001(6) Sb3 0.0805(6) 0.1814(13) 0.1202(8) 0.0072(8) 0.0439(6) -0.0031(7) F13 0.190(9) 0.216(10) 0.227(10) -0.063(8) 0.055(8) 0.047(8) F14 0.185(9) 0.189(10) 0.187(9) -0.036(8) 0.049(7) -0.012(8) F15 0.172(9) 0.230(11) 0.151(8) 0.042(8) 0.025(7) 0.016(8) F16 0.141(7) 0.210(10) 0.229(10) 0.055(8) 0.065(7) -0.012(7) F17 0.090(5) 0.188(9) 0.176(8) 0.002(7) 0.029(5) -0.009(6) F18 0.189(8) 0.163(9) 0.205(8) 0.061(7) 0.097(7) 0.011(7) Sb1 0.0309(3) 0.0502(4) 0.0422(3) 0.0036(3) 0.0110(2) -0.0048(3) F1 0.059(4) 0.141(7) 0.134(6) 0.033(5) -0.010(4) 0.016(4) F2 0.044(3) 0.139(7) 0.102(5) 0.014(5) -0.007(3) 0.010(4) F3 0.136(6) 0.144(7) 0.099(5) -0.050(5) 0.020(5) 0.015(6) F4 0.111(5) 0.083(5) 0.106(4) 0.044(4) 0.051(4) 0.003(4) F5 0.084(4) 0.090(5) 0.108(4) 0.040(4) 0.052(3) 0.006(4) F6 0.105(5) 0.121(6) 0.080(4) -0.003(4) 0.025(4) 0.004(5) Sb2 0.1634(12) 0.1583(15) 0.2228(17) 0.0174(13) 0.0706(12) -0.0095(11) F7 0.221(11) 0.342(14) 0.333(14) 0.001(12) 0.071(10) -0.043(11) F8 0.169(7) 0.238(11) 0.233(9) 0.011(8) 0.125(6) -0.033(7) F9 0.126(7) 0.300(11) 0.267(10) -0.114(9) 0.058(7) 0.046(8) F10 0.233(9) 0.206(9) 0.211(9) 0.023(8) -0.002(8) -0.006(8) F11 0.175(7) 0.211(10) 0.205(8) -0.065(7) 0.094(6) 0.038(7) F12 0.261(12) 0.244(12) 0.224(11) 0.075(10) -0.009(9) 0.033(10) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Ag1 N3 2.287(7) . ? Ag1 P1 2.442(3) 3_557 ? Ag1 P4 2.443(3) . ? Ag2 N1 2.303(7) . ? Ag2 P6 2.455(3) 3_557 ? Ag2 P3 2.483(3) . ? Ag3 N2 2.285(8) . ? Ag3 P2 2.457(3) . ? Ag3 P5 2.473(3) . ? P1 C12 1.794(9) . ? P1 C18 1.831(9) . ? P1 C10 1.836(6) . ? P1 Ag1 2.442(3) 3_557 ? P2 C30 1.803(9) . ? P2 C24 1.843(11) . ? P2 C8 1.891(6) . ? P3 C53 1.799(8) . ? P3 C47 1.822(10) . ? P3 C45 1.835(6) . ? P4 C65 1.808(8) . ? P4 C59 1.832(9) . ? P4 C43 1.890(6) . ? P5 C88 1.814(9) . ? P5 C78 1.822(6) . ? P5 C82 1.833(9) . ? P6 C100 1.798(8) . ? P6 C94 1.818(9) . ? P6 C80 1.847(6) . ? P6 Ag2 2.455(3) 3_557 ? N3 C75 1.353(9) . ? N3 C71 1.377(10) . ? C71 C72 1.431(10) . ? C71 H71A 0.9500 . ? C72 C73 1.376(10) . ? C72 H72A 0.9500 . ? C73 C74 1.373(10) . ? C73 C76 1.387(8) . ? C74 C75 1.378(11) . ? C74 H74A 0.9500 . ? C75 H75A 0.9500 . ? C76 C77 1.3900 . ? C76 C81 1.3900 . ? C77 C78 1.3900 . ? C77 H77A 0.9500 . ? C78 C79 1.3900 . ? C79 C80 1.3900 . ? C79 H79A 0.9500 . ? C80 C81 1.3900 . ? C81 H81A 0.9500 . ? N1 C5 1.360(10) . ? N1 C1 1.367(10) . ? C1 C2 1.423(11) . ? C1 H1A 0.9500 . ? C2 C3 1.367(11) . ? C2 H2A 0.9500 . ? C3 C6 1.376(8) . ? C3 C4 1.378(10) . ? C4 C5 1.382(10) . ? C4 H4A 0.9500 . ? C5 H5A 0.9500 . ? C6 C7 1.3900 . ? C6 C11 1.3900 . ? C7 C8 1.3900 . ? C7 H7A 0.9500 . ? C8 C9 1.3900 . ? C9 C10 1.3900 . ? C9 H9A 0.9500 . ? C10 C11 1.3900 . ? C11 H11A 0.9500 . ? N2 C40 1.353(11) . ? N2 C36 1.367(10) . ? C36 C37 1.433(10) . ? C36 H36A 0.9500 . ? C37 C38 1.369(10) . ? C37 H37A 0.9500 . ? C38 C39 1.374(11) . ? C38 C41 1.387(8) . ? C39 C40 1.388(11) . ? C39 H39A 0.9500 . ? C40 H40A 0.9500 . ? C41 C42 1.3900 . ? C41 C46 1.3900 . ? C42 C43 1.3900 . ? C42 H42A 0.9500 . ? C43 C44 1.3900 . ? C44 C45 1.3900 . ? C44 H44A 0.9500 . ? C45 C46 1.3900 . ? C46 H46A 0.9500 . ? C12 C17 1.383(9) . ? C12 C13 1.390(9) . ? C13 C14 1.428(7) . ? C13 H13A 0.9500 . ? C14 C15 1.362(10) . ? C14 H14A 0.9500 . ? C15 C16 1.322(10) . ? C15 H15A 0.9500 . ? C16 C17 1.420(10) . ? C16 H16A 0.9500 . ? C17 H17A 0.9500 . ? C18 C23 1.351(10) . ? C18 C19 1.386(10) . ? C19 C20 1.403(10) . ? C19 H19A 0.9500 . ? C20 C21 1.361(11) . ? C20 H20A 0.9500 . ? C21 C22 1.302(11) . ? C21 H21A 0.9500 . ? C22 C23 1.442(11) . ? C22 H22A 0.9500 . ? C23 H23A 0.9500 . ? C24 C25 1.328(15) . ? C24 C29 1.374(15) . ? C25 C26 1.437(18) . ? C25 H25A 0.9500 . ? C26 C27 1.305(19) . ? C26 H26A 0.9500 . ? C27 C28 1.321(19) . ? C27 H27A 0.9500 . ? C28 C29 1.447(8) . ? C28 H28A 0.9500 . ? C29 H29A 0.9500 . ? C30 C35 1.375(10) . ? C30 C31 1.393(10) . ? C31 C32 1.405(10) . ? C31 H31A 0.9500 . ? C32 C33 1.366(10) . ? C32 H32A 0.9500 . ? C33 C34 1.310(11) . ? C33 H33A 0.9500 . ? C34 C35 1.417(10) . ? C34 H34A 0.9500 . ? C35 H35A 0.9500 . ? C47 C52 1.363(11) . ? C47 C48 1.391(10) . ? C48 C49 1.399(11) . ? C48 H48A 0.9500 . ? C49 C50 1.356(11) . ? C49 H49A 0.9500 . ? C50 C51 1.305(11) . ? C50 H50A 0.9500 . ? C51 C52 1.436(11) . ? C51 H51A 0.9500 . ? C52 H52A 0.9500 . ? C53 C58 1.372(10) . ? C53 C54 1.386(9) . ? C54 C55 1.416(9) . ? C54 H54A 0.9500 . ? C55 C56 1.370(10) . ? C55 H55A 0.9500 . ? C56 C57 1.319(10) . ? C56 H56A 0.9500 . ? C57 C58 1.424(9) . ? C57 H57A 0.9500 . ? C58 H58A 0.9500 . ? C59 C64 1.368(9) . ? C59 C60 1.398(9) . ? C60 C61 1.400(10) . ? C60 H60A 0.9500 . ? C61 C62 1.363(10) . ? C61 H61A 0.9500 . ? C62 C63 1.323(9) . ? C62 H62A 0.9500 . ? C63 C64 1.418(10) . ? C63 H63A 0.9500 . ? C64 H64A 0.9500 . ? C65 C70 1.368(9) . ? C65 C66 1.378(10) . ? C66 C67 1.409(10) . ? C66 H66A 0.9500 . ? C67 C68 1.363(10) . ? C67 H67A 0.9500 . ? C68 C69 1.325(11) . ? C68 H68A 0.9500 . ? C69 C70 1.432(10) . ? C69 H69A 0.9500 . ? C70 H70A 0.9500 . ? C82 C87 1.362(10) . ? C82 C83 1.402(9) . ? C83 C84 1.405(9) . ? C83 H83A 0.9500 . ? C84 C85 1.366(10) . ? C84 H84A 0.9500 . ? C85 C86 1.328(10) . ? C85 H85A 0.9500 . ? C86 C87 1.417(10) . ? C86 H86A 0.9500 . ? C87 H87A 0.9500 . ? C88 C93 1.369(11) . ? C88 C89 1.377(10) . ? C89 C90 1.406(10) . ? C89 H89A 0.9500 . ? C90 C91 1.358(11) . ? C90 H90A 0.9500 . ? C91 C92 1.309(12) . ? C91 H91A 0.9500 . ? C92 C93 1.423(11) . ? C92 H92A 0.9500 . ? C93 H93A 0.9500 . ? C94 C99 1.363(10) . ? C94 C95 1.388(9) . ? C95 C96 1.406(10) . ? C95 H95A 0.9500 . ? C96 C97 1.360(10) . ? C96 H96A 0.9500 . ? C97 C98 1.315(10) . ? C97 H97A 0.9500 . ? C98 C99 1.417(11) . ? C98 H98A 0.9500 . ? C99 H99A 0.9500 . ? C100 C105 1.365(11) . ? C100 C101 1.422(7) . ? C101 C102 1.407(10) . ? C101 H101 0.9500 . ? C102 C103 1.345(12) . ? C102 H10C 0.9500 . ? C103 C104 1.325(11) . ? C103 H10D 0.9500 . ? C104 C105 1.442(7) . ? C104 H10E 0.9500 . ? C105 H10F 0.9500 . ? Sb3 F15 1.765(9) . ? Sb3 F16 1.772(10) . ? Sb3 F13 1.774(10) . ? Sb3 F18 1.850(9) . ? Sb3 F17 1.860(8) . ? Sb3 F14 1.891(10) . ? Sb1 F2 1.821(6) . ? Sb1 F5 1.827(7) . ? Sb1 F3 1.836(9) . ? Sb1 F4 1.842(7) . ? Sb1 F6 1.855(8) . ? Sb1 F1 1.890(7) . ? Sb2 F10 1.696(11) . ? Sb2 F9 1.778(10) . ? Sb2 F7 1.796(12) . ? Sb2 F8 1.886(9) . ? Sb2 F12 1.924(11) . ? Sb2 F11 1.927(9) . ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag N3 Ag1 P1 110.5(2) . 3_557 ? N3 Ag1 P4 107.8(2) . . ? P1 Ag1 P4 141.70(11) 3_557 . ? N1 Ag2 P6 110.74(18) . 3_557 ? N1 Ag2 P3 106.11(18) . . ? P6 Ag2 P3 143.15(10) 3_557 . ? N2 Ag3 P2 111.7(2) . . ? N2 Ag3 P5 108.0(2) . . ? P2 Ag3 P5 140.24(11) . . ? C12 P1 C18 105.0(4) . . ? C12 P1 C10 101.9(4) . . ? C18 P1 C10 114.5(4) . . ? C12 P1 Ag1 117.4(3) . 3_557 ? C18 P1 Ag1 111.0(3) . 3_557 ? C10 P1 Ag1 107.0(3) . 3_557 ? C30 P2 C24 106.1(5) . . ? C30 P2 C8 104.8(4) . . ? C24 P2 C8 106.2(4) . . ? C30 P2 Ag3 111.7(3) . . ? C24 P2 Ag3 114.7(4) . . ? C8 P2 Ag3 112.6(3) . . ? C53 P3 C47 107.1(4) . . ? C53 P3 C45 100.9(4) . . ? C47 P3 C45 110.0(4) . . ? C53 P3 Ag2 113.7(3) . . ? C47 P3 Ag2 114.1(3) . . ? C45 P3 Ag2 110.2(3) . . ? C65 P4 C59 105.5(4) . . ? C65 P4 C43 101.6(4) . . ? C59 P4 C43 106.4(4) . . ? C65 P4 Ag1 111.8(3) . . ? C59 P4 Ag1 117.0(3) . . ? C43 P4 Ag1 113.1(3) . . ? C88 P5 C78 106.0(4) . . ? C88 P5 C82 107.1(4) . . ? C78 P5 C82 103.7(4) . . ? C88 P5 Ag3 113.8(3) . . ? C78 P5 Ag3 108.9(3) . . ? C82 P5 Ag3 116.4(3) . . ? C100 P6 C94 109.0(4) . . ? C100 P6 C80 107.1(4) . . ? C94 P6 C80 100.2(4) . . ? C100 P6 Ag2 113.8(3) . 3_557 ? C94 P6 Ag2 115.1(3) . 3_557 ? C80 P6 Ag2 110.5(2) . 3_557 ? C75 N3 C71 112.9(7) . . ? C75 N3 Ag1 125.4(6) . . ? C71 N3 Ag1 121.6(5) . . ? N3 C71 C72 123.2(8) . . ? N3 C71 H71A 118.4 . . ? C72 C71 H71A 118.4 . . ? C73 C72 C71 120.2(8) . . ? C73 C72 H72A 119.9 . . ? C71 C72 H72A 119.9 . . ? C74 C73 C72 116.9(7) . . ? C74 C73 C76 123.3(6) . . ? C72 C73 C76 119.8(7) . . ? C73 C74 C75 120.1(7) . . ? C73 C74 H74A 119.9 . . ? C75 C74 H74A 119.9 . . ? N3 C75 C74 126.7(8) . . ? N3 C75 H75A 116.6 . . ? C74 C75 H75A 116.6 . . ? C73 C76 C77 120.4(5) . . ? C73 C76 C81 119.3(5) . . ? C77 C76 C81 120.0 . . ? C76 C77 C78 120.0 . . ? C76 C77 H77A 120.0 . . ? C78 C77 H77A 120.0 . . ? C77 C78 C79 120.0 . . ? C77 C78 P5 120.1(3) . . ? C79 C78 P5 118.7(3) . . ? C80 C79 C78 120.0 . . ? C80 C79 H79A 120.0 . . ? C78 C79 H79A 120.0 . . ? C79 C80 C81 120.0 . . ? C79 C80 P6 119.6(3) . . ? C81 C80 P6 120.3(3) . . ? C80 C81 C76 120.0 . . ? C80 C81 H81A 120.0 . . ? C76 C81 H81A 120.0 . . ? C5 N1 C1 113.7(7) . . ? C5 N1 Ag2 122.5(6) . . ? C1 N1 Ag2 123.7(6) . . ? N1 C1 C2 122.9(9) . . ? N1 C1 H1A 118.6 . . ? C2 C1 H1A 118.6 . . ? C3 C2 C1 120.6(8) . . ? C3 C2 H2A 119.7 . . ? C1 C2 H2A 119.7 . . ? C2 C3 C6 120.6(7) . . ? C2 C3 C4 117.3(7) . . ? C6 C3 C4 122.0(7) . . ? C3 C4 C5 119.5(8) . . ? C3 C4 H4A 120.2 . . ? C5 C4 H4A 120.2 . . ? N1 C5 C4 125.9(8) . . ? N1 C5 H5A 117.0 . . ? C4 C5 H5A 117.0 . . ? C3 C6 C7 120.8(4) . . ? C3 C6 C11 118.9(4) . . ? C7 C6 C11 120.0 . . ? C6 C7 C8 120.0 . . ? C6 C7 H7A 120.0 . . ? C8 C7 H7A 120.0 . . ? C9 C8 C7 120.0 . . ? C9 C8 P2 120.4(3) . . ? C7 C8 P2 119.6(3) . . ? C10 C9 C8 120.0 . . ? C10 C9 H9A 120.0 . . ? C8 C9 H9A 120.0 . . ? C11 C10 C9 120.0 . . ? C11 C10 P1 123.1(3) . . ? C9 C10 P1 115.7(3) . . ? C10 C11 C6 120.0 . . ? C10 C11 H11A 120.0 . . ? C6 C11 H11A 120.0 . . ? C40 N2 C36 113.6(8) . . ? C40 N2 Ag3 126.4(6) . . ? C36 N2 Ag3 119.9(6) . . ? N2 C36 C37 124.3(8) . . ? N2 C36 H36A 117.9 . . ? C37 C36 H36A 117.9 . . ? C38 C37 C36 119.7(7) . . ? C38 C37 H37A 120.1 . . ? C36 C37 H37A 120.1 . . ? C37 C38 C39 115.5(7) . . ? C37 C38 C41 120.2(7) . . ? C39 C38 C41 124.3(7) . . ? C38 C39 C40 122.5(9) . . ? C38 C39 H39A 118.8 . . ? C40 C39 H39A 118.8 . . ? N2 C40 C39 123.8(9) . . ? N2 C40 H40A 118.1 . . ? C39 C40 H40A 118.1 . . ? C38 C41 C42 120.6(5) . . ? C38 C41 C46 119.2(5) . . ? C42 C41 C46 120.0 . . ? C41 C42 C43 120.0 . . ? C41 C42 H42A 120.0 . . ? C43 C42 H42A 120.0 . . ? C44 C43 C42 120.0 . . ? C44 C43 P4 121.1(4) . . ? C42 C43 P4 118.8(4) . . ? C43 C44 C45 120.0 . . ? C43 C44 H44A 120.0 . . ? C45 C44 H44A 120.0 . . ? C46 C45 C44 120.0 . . ? C46 C45 P3 121.4(4) . . ? C44 C45 P3 117.3(4) . . ? C45 C46 C41 120.0 . . ? C45 C46 H46A 120.0 . . ? C41 C46 H46A 120.0 . . ? C17 C12 C13 121.7(8) . . ? C17 C12 P1 117.5(6) . . ? C13 C12 P1 120.8(6) . . ? C12 C13 C14 117.6(7) . . ? C12 C13 H13A 121.2 . . ? C14 C13 H13A 121.2 . . ? C15 C14 C13 119.0(8) . . ? C15 C14 H14A 120.5 . . ? C13 C14 H14A 120.5 . . ? C16 C15 C14 123.7(9) . . ? C16 C15 H15A 118.1 . . ? C14 C15 H15A 118.1 . . ? C15 C16 C17 119.5(8) . . ? C15 C16 H16A 120.3 . . ? C17 C16 H16A 120.3 . . ? C12 C17 C16 118.5(8) . . ? C12 C17 H17A 120.7 . . ? C16 C17 H17A 120.7 . . ? C23 C18 C19 121.2(8) . . ? C23 C18 P1 120.8(7) . . ? C19 C18 P1 117.8(7) . . ? C18 C19 C20 118.1(9) . . ? C18 C19 H19A 121.0 . . ? C20 C19 H19A 121.0 . . ? C21 C20 C19 119.2(9) . . ? C21 C20 H20A 120.4 . . ? C19 C20 H20A 120.4 . . ? C22 C21 C20 123.7(10) . . ? C22 C21 H21A 118.2 . . ? C20 C21 H21A 118.2 . . ? C21 C22 C23 118.3(10) . . ? C21 C22 H22A 120.8 . . ? C23 C22 H22A 120.8 . . ? C18 C23 C22 119.0(9) . . ? C18 C23 H23A 120.5 . . ? C22 C23 H23A 120.5 . . ? C25 C24 C29 119.0(10) . . ? C25 C24 P2 121.1(9) . . ? C29 C24 P2 119.8(8) . . ? C24 C25 C26 123.6(11) . . ? C24 C25 H25A 118.2 . . ? C26 C25 H25A 118.2 . . ? C27 C26 C25 117.9(13) . . ? C27 C26 H26A 121.0 . . ? C25 C26 H26A 121.0 . . ? C26 C27 C28 119.5(14) . . ? C26 C27 H27A 120.2 . . ? C28 C27 H27A 120.2 . . ? C27 C28 C29 124.5(13) . . ? C27 C28 H28A 117.7 . . ? C29 C28 H28A 117.7 . . ? C24 C29 C28 114.8(11) . . ? C24 C29 H29A 122.6 . . ? C28 C29 H29A 122.6 . . ? C35 C30 C31 117.9(8) . . ? C35 C30 P2 117.8(7) . . ? C31 C30 P2 124.3(6) . . ? C30 C31 C32 120.5(9) . . ? C30 C31 H31A 119.7 . . ? C32 C31 H31A 119.7 . . ? C33 C32 C31 118.9(9) . . ? C33 C32 H32A 120.5 . . ? C31 C32 H32A 120.5 . . ? C34 C33 C32 121.7(10) . . ? C34 C33 H33A 119.1 . . ? C32 C33 H33A 119.1 . . ? C33 C34 C35 120.4(10) . . ? C33 C34 H34A 119.8 . . ? C35 C34 H34A 119.8 . . ? C30 C35 C34 120.2(9) . . ? C30 C35 H35A 119.9 . . ? C34 C35 H35A 119.9 . . ? C52 C47 C48 119.4(9) . . ? C52 C47 P3 124.6(7) . . ? C48 C47 P3 115.9(7) . . ? C47 C48 C49 119.5(9) . . ? C47 C48 H48A 120.2 . . ? C49 C48 H48A 120.2 . . ? C50 C49 C48 119.8(10) . . ? C50 C49 H49A 120.1 . . ? C48 C49 H49A 120.1 . . ? C51 C50 C49 121.8(11) . . ? C51 C50 H50A 119.1 . . ? C49 C50 H50A 119.1 . . ? C50 C51 C52 120.4(10) . . ? C50 C51 H51A 119.8 . . ? C52 C51 H51A 119.8 . . ? C47 C52 C51 118.9(10) . . ? C47 C52 H52A 120.6 . . ? C51 C52 H52A 120.5 . . ? C58 C53 C54 119.7(7) . . ? C58 C53 P3 118.8(5) . . ? C54 C53 P3 121.5(6) . . ? C53 C54 C55 118.6(7) . . ? C53 C54 H54A 120.7 . . ? C55 C54 H54A 120.7 . . ? C56 C55 C54 119.2(8) . . ? C56 C55 H55A 120.4 . . ? C54 C55 H55A 120.4 . . ? C57 C56 C55 123.6(8) . . ? C57 C56 H56A 118.2 . . ? C55 C56 H56A 118.2 . . ? C56 C57 C58 117.8(8) . . ? C56 C57 H57A 121.1 . . ? C58 C57 H57A 121.1 . . ? C53 C58 C57 121.0(8) . . ? C53 C58 H58A 119.5 . . ? C57 C58 H58A 119.5 . . ? C64 C59 C60 121.1(8) . . ? C64 C59 P4 122.4(6) . . ? C60 C59 P4 115.8(6) . . ? C59 C60 C61 118.4(8) . . ? C59 C60 H60A 120.8 . . ? C61 C60 H60A 120.8 . . ? C62 C61 C60 119.3(8) . . ? C62 C61 H61A 120.3 . . ? C60 C61 H61A 120.3 . . ? C63 C62 C61 122.8(8) . . ? C63 C62 H62A 118.6 . . ? C61 C62 H62A 118.6 . . ? C62 C63 C64 119.9(8) . . ? C62 C63 H63A 120.0 . . ? C64 C63 H63A 120.0 . . ? C59 C64 C63 118.5(8) . . ? C59 C64 H64A 120.8 . . ? C63 C64 H64A 120.8 . . ? C70 C65 C66 120.2(8) . . ? C70 C65 P4 121.6(6) . . ? C66 C65 P4 118.3(6) . . ? C65 C66 C67 119.8(8) . . ? C65 C66 H66A 120.1 . . ? C67 C66 H66A 120.1 . . ? C68 C67 C66 119.1(9) . . ? C68 C67 H67A 120.5 . . ? C66 C67 H67A 120.5 . . ? C69 C68 C67 121.9(9) . . ? C69 C68 H68A 119.0 . . ? C67 C68 H68A 119.0 . . ? C68 C69 C70 120.0(9) . . ? C68 C69 H69A 120.0 . . ? C70 C69 H69A 120.0 . . ? C65 C70 C69 118.8(8) . . ? C65 C70 H70A 120.6 . . ? C69 C70 H70A 120.6 . . ? C87 C82 C83 120.5(8) . . ? C87 C82 P5 122.2(6) . . ? C83 C82 P5 117.2(6) . . ? C82 C83 C84 117.9(8) . . ? C82 C83 H83A 121.0 . . ? C84 C83 H83A 121.0 . . ? C85 C84 C83 120.3(8) . . ? C85 C84 H84A 119.8 . . ? C83 C84 H84A 119.8 . . ? C86 C85 C84 121.7(9) . . ? C86 C85 H85A 119.2 . . ? C84 C85 H85A 119.2 . . ? C85 C86 C87 119.9(9) . . ? C85 C86 H86A 120.1 . . ? C87 C86 H86A 120.1 . . ? C82 C87 C86 119.6(8) . . ? C82 C87 H87A 120.2 . . ? C86 C87 H87A 120.2 . . ? C93 C88 C89 119.3(9) . . ? C93 C88 P5 119.9(7) . . ? C89 C88 P5 120.4(7) . . ? C88 C89 C90 119.5(9) . . ? C88 C89 H89A 120.2 . . ? C90 C89 H89A 120.2 . . ? C91 C90 C89 119.0(10) . . ? C91 C90 H90A 120.5 . . ? C89 C90 H90A 120.5 . . ? C92 C91 C90 122.3(10) . . ? C92 C91 H91A 118.8 . . ? C90 C91 H91A 118.8 . . ? C91 C92 C93 119.6(10) . . ? C91 C92 H92A 120.2 . . ? C93 C92 H92A 120.2 . . ? C88 C93 C92 119.5(10) . . ? C88 C93 H93A 120.2 . . ? C92 C93 H93A 120.2 . . ? C99 C94 C95 119.9(8) . . ? C99 C94 P6 119.0(6) . . ? C95 C94 P6 120.6(6) . . ? C94 C95 C96 117.7(8) . . ? C94 C95 H95A 121.1 . . ? C96 C95 H95A 121.1 . . ? C97 C96 C95 120.9(8) . . ? C97 C96 H96A 119.5 . . ? C95 C96 H96A 119.5 . . ? C98 C97 C96 121.6(9) . . ? C98 C97 H97A 119.2 . . ? C96 C97 H97A 119.2 . . ? C97 C98 C99 119.4(9) . . ? C97 C98 H98A 120.3 . . ? C99 C98 H98A 120.3 . . ? C94 C99 C98 120.4(8) . . ? C94 C99 H99A 119.8 . . ? C98 C99 H99A 119.8 . . ? C105 C100 C101 120.3(8) . . ? C105 C100 P6 118.0(6) . . ? C101 C100 P6 121.6(7) . . ? C102 C101 C100 119.3(9) . . ? C102 C101 H101 120.4 . . ? C100 C101 H101 120.4 . . ? C103 C102 C101 118.5(10) . . ? C103 C102 H10C 120.7 . . ? C101 C102 H10C 120.7 . . ? C104 C103 C102 123.3(11) . . ? C104 C103 H10D 118.3 . . ? C102 C103 H10D 118.3 . . ? C103 C104 C105 120.3(10) . . ? C103 C104 H10E 119.9 . . ? C105 C104 H10E 119.9 . . ? C100 C105 C104 117.3(9) . . ? C100 C105 H10F 121.4 . . ? C104 C105 H10F 121.4 . . ? F15 Sb3 F16 91.0(5) . . ? F15 Sb3 F13 88.7(5) . . ? F16 Sb3 F13 89.5(6) . . ? F15 Sb3 F18 89.1(5) . . ? F16 Sb3 F18 179.2(6) . . ? F13 Sb3 F18 91.3(5) . . ? F15 Sb3 F17 173.4(5) . . ? F16 Sb3 F17 94.6(5) . . ? F13 Sb3 F17 87.8(5) . . ? F18 Sb3 F17 85.4(4) . . ? F15 Sb3 F14 90.0(5) . . ? F16 Sb3 F14 89.6(5) . . ? F13 Sb3 F14 178.4(5) . . ? F18 Sb3 F14 89.6(5) . . ? F17 Sb3 F14 93.6(5) . . ? F2 Sb1 F5 89.1(3) . . ? F2 Sb1 F3 90.3(4) . . ? F5 Sb1 F3 88.9(4) . . ? F2 Sb1 F4 90.6(3) . . ? F5 Sb1 F4 179.6(3) . . ? F3 Sb1 F4 90.8(4) . . ? F2 Sb1 F6 89.7(4) . . ? F5 Sb1 F6 92.9(4) . . ? F3 Sb1 F6 178.1(4) . . ? F4 Sb1 F6 87.3(4) . . ? F2 Sb1 F1 177.7(4) . . ? F5 Sb1 F1 89.1(3) . . ? F3 Sb1 F1 90.9(4) . . ? F4 Sb1 F1 91.2(4) . . ? F6 Sb1 F1 89.1(4) . . ? F10 Sb2 F9 97.1(6) . . ? F10 Sb2 F7 87.4(7) . . ? F9 Sb2 F7 86.0(7) . . ? F10 Sb2 F8 100.6(6) . . ? F9 Sb2 F8 93.0(5) . . ? F7 Sb2 F8 171.9(7) . . ? F10 Sb2 F12 172.1(6) . . ? F9 Sb2 F12 78.1(6) . . ? F7 Sb2 F12 86.0(7) . . ? F8 Sb2 F12 86.0(6) . . ? F10 Sb2 F11 104.8(6) . . ? F9 Sb2 F11 155.8(6) . . ? F7 Sb2 F11 84.9(6) . . ? F8 Sb2 F11 93.0(5) . . ? F12 Sb2 F11 79.0(6) . . ? _diffrn_measured_fraction_theta_max 0.977 _diffrn_reflns_theta_full 61.61 _diffrn_measured_fraction_theta_full 0.977 _refine_diff_density_max 5.056 _refine_diff_density_min -1.951 _refine_diff_density_rms 0.213 loop_ _platon_squeeze_void_nr _platon_squeeze_void_average_x _platon_squeeze_void_average_y _platon_squeeze_void_average_z _platon_squeeze_void_volume _platon_squeeze_void_count_electrons _platon_squeeze_void_content 1 0.000 0.000 0.000 22 3 ' ' 2 -0.005 0.000 0.492 1439 915 ' ' 3 -0.118 0.275 0.299 133 73 ' ' 4 -0.050 0.500 0.009 1437 912 ' ' 5 0.119 0.726 0.700 131 79 ' ' 6 0.381 0.226 0.800 132 75 ' ' 7 0.500 0.500 0.500 22 3 ' ' 8 0.619 0.774 0.200 130 76 ' ' #=======================================# data_Ag-TFA _database_code_depnum_ccdc_archive 'CCDC 802913' #TrackingRef '- Compds-rev2.cif' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C43 H39 Ag2 F6 N O6 P2' _chemical_formula_weight 1057.43 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Ag Ag -0.8971 1.1015 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting Monoclinic _symmetry_space_group_name_H-M P2(1)/c loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y-1/2, z-1/2' _cell_length_a 11.3131(6) _cell_length_b 21.5140(9) _cell_length_c 18.1697(8) _cell_angle_alpha 90.00 _cell_angle_beta 90.950(5) _cell_angle_gamma 90.00 _cell_volume 4421.7(4) _cell_formula_units_Z 4 _cell_measurement_temperature 150(2) _cell_measurement_reflns_used 5674 _cell_measurement_theta_min 2.6105 _cell_measurement_theta_max 30.2007 _exptl_crystal_description block _exptl_crystal_colour colourless _exptl_crystal_size_max 0.24 _exptl_crystal_size_mid 0.18 _exptl_crystal_size_min 0.15 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.588 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 2120 _exptl_absorpt_coefficient_mu 1.030 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.7902 _exptl_absorpt_correction_T_max 0.8609 _exptl_absorpt_process_details ; CrysAlis RED, Oxford Diffraction Ltd., Version 1.171.32.24 (release 21-04-2008 CrysAlis171 .NET) (compiled Apr 21 2008,18:23:10) Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm. ; _exptl_special_details ; ? ; _diffrn_ambient_temperature 150(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'Enhance (Mo) X-ray Source' _diffrn_radiation_monochromator graphite _diffrn_detector_area_resol_mean 16.0855 _diffrn_measurement_device_type 'Oxfrod Germin S Ultra' _diffrn_measurement_method \w _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 23491 _diffrn_reflns_av_R_equivalents 0.0629 _diffrn_reflns_av_sigmaI/netI 0.1277 _diffrn_reflns_limit_h_min -11 _diffrn_reflns_limit_h_max 13 _diffrn_reflns_limit_k_min -26 _diffrn_reflns_limit_k_max 18 _diffrn_reflns_limit_l_min -18 _diffrn_reflns_limit_l_max 22 _diffrn_reflns_theta_min 2.61 _diffrn_reflns_theta_max 26.00 _reflns_number_total 8612 _reflns_number_gt 5174 _reflns_threshold_expression >2sigma(I) _computing_data_collection ; CrysAlis CCD, Oxford Diffraction Ltd., Version 1.171.32.24 (release 21-04-2008 CrysAlis171 .NET) (compiled Apr 21 2008,18:23:10) ; _computing_cell_refinement ; CrysAlis RED, Oxford Diffraction Ltd., Version 1.171.32.24 (release 21-04-2008 CrysAlis171 .NET) (compiled Apr 21 2008,18:23:10) ; _computing_data_reduction ; CrysAlis RED, Oxford Diffraction Ltd., Version 1.171.32.24 (release 21-04-2008 CrysAlis171 .NET) (compiled Apr 21 2008,18:23:10) ; _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics ? _computing_publication_material ? _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. One of the CF3 groups is disordered with three F atoms occupying two sets of positions. Command DFIX (16 restraints) was used to fix C-F bonds. SIMU and ISOR (30+48 restraints) were used to constrain unusual thermal parameters of C atoms on phenyl rings. ; _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^)+(0.1091P)^2^+8.0519P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment constr _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 8612 _refine_ls_number_parameters 513 _refine_ls_number_restraints 90 _refine_ls_R_factor_all 0.1311 _refine_ls_R_factor_gt 0.0766 _refine_ls_wR_factor_ref 0.2182 _refine_ls_wR_factor_gt 0.2011 _refine_ls_goodness_of_fit_ref 1.030 _refine_ls_restrained_S_all 1.033 _refine_ls_shift/su_max 0.002 _refine_ls_shift/su_mean 0.000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Ag1 Ag 1.22740(6) 0.57022(3) 0.30832(4) 0.0238(2) Uani 1 1 d . . . Ag2 Ag 1.02525(8) 0.68481(4) 0.22563(4) 0.0390(3) Uani 1 1 d . . . P1 P 0.6658(2) 0.52270(10) 0.70430(12) 0.0180(5) Uani 1 1 d . . . P2 P 0.8417(2) 0.76787(11) 0.74632(13) 0.0236(5) Uani 1 1 d . . . N1 N 1.1028(7) 0.6023(3) 0.3995(4) 0.0260(18) Uani 1 1 d . . . C1 C 0.9973(10) 0.5755(5) 0.4071(5) 0.039(3) Uani 1 1 d . . . H1A H 0.9697 0.5483 0.3694 0.047 Uiso 1 1 calc R . . C2 C 0.9255(10) 0.5855(5) 0.4676(5) 0.041(3) Uani 1 1 d . . . H2A H 0.8512 0.5651 0.4703 0.050 Uiso 1 1 calc R . . C3 C 0.9623(7) 0.6248(4) 0.5237(5) 0.0181(19) Uani 1 1 d . . . C4 C 1.0700(8) 0.6551(4) 0.5146(5) 0.024(2) Uani 1 1 d . . . H4A H 1.0975 0.6840 0.5506 0.029 Uiso 1 1 calc R . . C5 C 1.1376(9) 0.6428(4) 0.4524(5) 0.031(2) Uani 1 1 d . . . H5A H 1.2108 0.6638 0.4472 0.037 Uiso 1 1 calc R . . C6 C 0.8907(8) 0.6331(4) 0.5907(5) 0.023(2) Uani 1 1 d . . . C7 C 0.8211(8) 0.5850(4) 0.6151(5) 0.0191(19) Uani 1 1 d . . . H7A H 0.8184 0.5474 0.5876 0.023 Uiso 1 1 calc R . . C8 C 0.7548(8) 0.5897(4) 0.6786(5) 0.0186(19) Uani 1 1 d . . . C9 C 0.7609(8) 0.6448(4) 0.7200(5) 0.0199(19) Uani 1 1 d . . . H9A H 0.7167 0.6488 0.7638 0.024 Uiso 1 1 calc R . . C10 C 0.8319(7) 0.6934(4) 0.6965(5) 0.0189(19) Uani 1 1 d . . . C11 C 0.8955(8) 0.6872(4) 0.6324(4) 0.0184(19) Uani 1 1 d . . . H11A H 0.9435 0.7207 0.6166 0.022 Uiso 1 1 calc R . . C12 C 0.5373(8) 0.5288(4) 0.6436(5) 0.023(2) Uani 1 1 d . . . C13 C 0.4849(10) 0.4738(5) 0.6177(6) 0.040(3) Uani 1 1 d . . . H13A H 0.5156 0.4349 0.6338 0.048 Uiso 1 1 calc R . . C14 C 0.3903(11) 0.4749(6) 0.5697(8) 0.064(4) Uani 1 1 d . . . H14A H 0.3574 0.4374 0.5510 0.076 Uiso 1 1 calc R . . C15 C 0.3429(12) 0.5326(6) 0.5488(8) 0.064(4) Uani 1 1 d . . . H15A H 0.2741 0.5342 0.5181 0.077 Uiso 1 1 calc R . . C16 C 0.3938(11) 0.5851(6) 0.5717(7) 0.055(4) Uani 1 1 d . . . H16A H 0.3623 0.6236 0.5551 0.066 Uiso 1 1 calc R . . C17 C 0.4913(9) 0.5852(5) 0.6189(6) 0.036(3) Uani 1 1 d . . . H17A H 0.5262 0.6234 0.6343 0.044 Uiso 1 1 calc R . . C18 C 0.6129(8) 0.5407(4) 0.7953(5) 0.024(2) Uani 1 1 d . . . C19 C 0.5129(11) 0.5754(5) 0.8094(6) 0.042(3) Uani 1 1 d . . . H19A H 0.4666 0.5913 0.7695 0.051 Uiso 1 1 calc R . . C20 C 0.4805(13) 0.5868(6) 0.8794(6) 0.055(3) Uani 1 1 d . . . H20A H 0.4127 0.6116 0.8880 0.067 Uiso 1 1 calc R . . C21 C 0.5431(12) 0.5634(5) 0.9378(6) 0.050(3) Uani 1 1 d . . . H21A H 0.5183 0.5715 0.9866 0.060 Uiso 1 1 calc R . . C22 C 0.6403(12) 0.5288(6) 0.9260(6) 0.055(3) Uani 1 1 d . . . H22A H 0.6847 0.5129 0.9666 0.066 Uiso 1 1 calc R . . C23 C 0.6750(10) 0.5167(5) 0.8553(5) 0.040(3) Uani 1 1 d . . . H23A H 0.7425 0.4915 0.8474 0.048 Uiso 1 1 calc R . . C24 C 0.7181(10) 0.8111(5) 0.7085(6) 0.039(2) Uani 1 1 d U . . C25 C 0.6226(11) 0.7867(5) 0.6740(6) 0.044(3) Uani 1 1 d . . . H25A H 0.6195 0.7429 0.6684 0.053 Uiso 1 1 calc R . . C26 C 0.5294(15) 0.8209(7) 0.6464(8) 0.077(4) Uani 1 1 d U . . H26A H 0.4662 0.8012 0.6204 0.092 Uiso 1 1 calc R . . C27 C 0.5294(15) 0.8843(7) 0.6572(8) 0.079(3) Uani 1 1 d U . . H27A H 0.4639 0.9090 0.6416 0.095 Uiso 1 1 calc R . . C28 C 0.6266(16) 0.9112(8) 0.6911(9) 0.088(4) Uani 1 1 d U . . H28A H 0.6282 0.9550 0.6980 0.106 Uiso 1 1 calc R . . C29 C 0.7200(15) 0.8767(6) 0.7149(8) 0.073(3) Uani 1 1 d U . . H29A H 0.7873 0.8967 0.7360 0.088 Uiso 1 1 calc R . . C30 C 0.8015(8) 0.7488(4) 0.8398(5) 0.026(2) Uani 1 1 d . . . C31 C 0.6878(11) 0.7536(6) 0.8638(6) 0.045(3) Uani 1 1 d . . . H31A H 0.6267 0.7672 0.8312 0.054 Uiso 1 1 calc R . . C32 C 0.6617(12) 0.7384(6) 0.9376(6) 0.058(4) Uani 1 1 d . . . H32A H 0.5831 0.7422 0.9547 0.069 Uiso 1 1 calc R . . C33 C 0.7503(13) 0.7180(7) 0.9844(7) 0.062(4) Uani 1 1 d . . . H33A H 0.7333 0.7071 1.0337 0.075 Uiso 1 1 calc R . . C34 C 0.8632(14) 0.7136(6) 0.9591(7) 0.062(4) Uani 1 1 d . . . H34A H 0.9241 0.6986 0.9910 0.074 Uiso 1 1 calc R . . C35 C 0.8903(10) 0.7303(5) 0.8885(6) 0.037(3) Uani 1 1 d . . . H35A H 0.9701 0.7293 0.8730 0.044 Uiso 1 1 calc R . . C36 C 1.3027(10) 0.7008(5) 0.2916(6) 0.034(2) Uani 1 1 d U A . C37 C 1.3101(9) 0.7682(5) 0.2657(5) 0.051(3) Uani 1 1 d DU . . C38 C 1.1655(11) 0.6636(5) 0.0771(6) 0.042(3) Uani 1 1 d . A . C39 C 1.2405(11) 0.6880(5) 0.0146(6) 0.045(3) Uani 1 1 d U . . O2 O 1.0589(6) 0.5743(3) 0.2114(4) 0.0356(17) Uani 1 1 d . . . H2WB H 1.0841 0.5646 0.1661 0.053 Uiso 1 1 d R . . H2WA H 0.9960 0.5514 0.2244 0.053 Uiso 1 1 d R . . O1 O 1.2192(6) 0.6708(3) 0.2631(4) 0.0379(18) Uani 1 1 d . . . O3 O 1.3779(8) 0.6836(4) 0.3361(5) 0.065(3) Uani 1 1 d . . . F1 F 1.3878(16) 0.8022(9) 0.3037(10) 0.111(7) Uiso 0.50 1 d PD A 1 F2 F 1.2049(12) 0.7951(9) 0.2769(10) 0.094(6) Uiso 0.50 1 d PD A 1 F3 F 1.3358(14) 0.7730(7) 0.1968(5) 0.063(4) Uiso 0.50 1 d PD A 1 F1' F 1.2524(14) 0.8074(7) 0.3071(7) 0.069(5) Uiso 0.50 1 d PD A 2 F2' F 1.4230(10) 0.7871(9) 0.2673(10) 0.092(6) Uiso 0.50 1 d PD A 2 F3' F 1.2737(14) 0.7752(7) 0.1960(5) 0.058(4) Uiso 0.50 1 d PD A 2 O4 O 1.0965(7) 0.6997(4) 0.1030(4) 0.048(2) Uani 1 1 d . . . O5 O 1.1814(9) 0.6067(4) 0.0916(5) 0.061(2) Uani 1 1 d . . . F4 F 1.1760(8) 0.6961(4) -0.0469(4) 0.084(3) Uani 1 1 d . . . F5 F 1.2879(7) 0.7436(4) 0.0297(4) 0.068(2) Uani 1 1 d . . . F6 F 1.3327(9) 0.6531(4) -0.0015(5) 0.096(3) Uani 1 1 d . . . O6 O 0.8871(9) 0.4922(5) 0.1627(6) 0.077(3) Uiso 1 1 d . . . C40 C 0.8938(16) 0.4356(8) 0.2708(9) 0.089(5) Uiso 1 1 d . . . H40A H 0.8802 0.3946 0.2927 0.133 Uiso 1 1 calc R . . H40B H 0.8438 0.4665 0.2948 0.133 Uiso 1 1 calc R . . H40C H 0.9771 0.4471 0.2777 0.133 Uiso 1 1 calc R . . C41 C 0.8655(18) 0.4334(8) 0.1945(9) 0.096(5) Uiso 1 1 d . . . H41A H 0.9144 0.4015 0.1703 0.115 Uiso 1 1 calc R . . H41B H 0.7813 0.4221 0.1873 0.115 Uiso 1 1 calc R . . C42 C 0.868(2) 0.4930(12) 0.0819(14) 0.153(9) Uiso 1 1 d . . . H42A H 0.7892 0.4757 0.0691 0.184 Uiso 1 1 calc R . . H42B H 0.9288 0.4675 0.0576 0.184 Uiso 1 1 calc R . . C43 C 0.876(2) 0.5607(12) 0.0561(14) 0.156(9) Uiso 1 1 d . . . H43A H 0.8636 0.5626 0.0026 0.234 Uiso 1 1 calc R . . H43B H 0.9544 0.5774 0.0688 0.234 Uiso 1 1 calc R . . H43C H 0.8153 0.5855 0.0803 0.234 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 Ag1 0.0278(4) 0.0154(3) 0.0285(4) -0.0007(3) 0.0076(3) 0.0048(3) Ag2 0.0387(5) 0.0403(5) 0.0381(5) 0.0093(4) 0.0082(4) 0.0210(4) P1 0.0192(12) 0.0128(11) 0.0223(12) 0.0006(9) 0.0052(10) -0.0013(9) P2 0.0279(13) 0.0179(12) 0.0252(12) -0.0071(10) 0.0063(11) -0.0034(10) N1 0.030(5) 0.024(4) 0.024(4) -0.006(3) 0.012(4) -0.001(4) C1 0.041(6) 0.048(7) 0.030(5) -0.023(5) 0.016(5) -0.013(5) C2 0.032(6) 0.056(7) 0.037(6) -0.022(5) 0.012(5) -0.021(5) C3 0.017(4) 0.014(4) 0.024(5) 0.000(4) 0.004(4) -0.001(3) C4 0.028(5) 0.020(5) 0.024(5) -0.001(4) 0.005(4) -0.004(4) C5 0.034(6) 0.029(5) 0.030(5) -0.003(4) 0.008(5) -0.003(4) C6 0.019(5) 0.024(5) 0.025(5) -0.002(4) 0.001(4) -0.001(4) C7 0.022(5) 0.012(4) 0.023(5) -0.006(3) 0.000(4) 0.003(3) C8 0.021(5) 0.013(4) 0.021(5) 0.001(3) -0.004(4) -0.001(3) C9 0.018(5) 0.015(4) 0.027(5) -0.002(4) -0.002(4) 0.005(4) C10 0.013(4) 0.015(4) 0.029(5) -0.002(4) 0.003(4) 0.001(3) C11 0.024(5) 0.012(4) 0.020(4) -0.002(3) -0.001(4) -0.002(4) C12 0.025(5) 0.014(4) 0.031(5) 0.007(4) 0.003(4) -0.010(4) C13 0.039(6) 0.027(6) 0.054(7) -0.007(5) -0.006(6) 0.004(5) C14 0.047(8) 0.044(8) 0.098(11) -0.011(7) -0.031(8) -0.014(6) C15 0.048(8) 0.062(9) 0.081(10) -0.011(8) -0.033(8) 0.003(7) C16 0.053(8) 0.046(7) 0.065(8) 0.003(6) -0.029(7) 0.001(6) C17 0.036(6) 0.027(6) 0.047(6) -0.003(5) -0.010(5) -0.009(4) C18 0.026(5) 0.013(4) 0.032(5) 0.002(4) 0.002(4) -0.006(4) C19 0.058(7) 0.030(6) 0.039(6) 0.001(5) 0.013(6) 0.019(5) C20 0.076(9) 0.049(8) 0.042(7) -0.002(6) 0.021(7) 0.028(7) C21 0.080(10) 0.047(7) 0.023(6) -0.004(5) 0.021(6) 0.005(7) C22 0.052(8) 0.082(10) 0.030(6) 0.001(6) 0.000(6) 0.005(7) C23 0.039(6) 0.062(7) 0.020(5) 0.002(5) 0.002(5) 0.004(6) C24 0.044(5) 0.031(5) 0.042(5) -0.004(4) 0.006(4) 0.012(4) C25 0.054(8) 0.036(6) 0.042(6) -0.003(5) -0.003(6) 0.012(6) C26 0.074(7) 0.086(7) 0.070(6) 0.008(6) -0.007(6) 0.017(6) C27 0.080(6) 0.078(6) 0.079(6) 0.004(5) 0.001(5) 0.033(5) C28 0.096(6) 0.069(6) 0.099(6) -0.005(5) 0.001(6) 0.027(5) C29 0.078(6) 0.054(5) 0.088(6) -0.005(5) -0.006(5) 0.015(5) C30 0.027(5) 0.026(5) 0.026(5) -0.016(4) 0.012(4) -0.012(4) C31 0.043(7) 0.060(8) 0.033(6) -0.005(6) 0.000(5) -0.007(6) C32 0.058(9) 0.078(9) 0.039(7) -0.011(6) 0.027(7) -0.012(7) C33 0.064(9) 0.092(11) 0.031(7) -0.012(7) 0.015(7) -0.013(8) C34 0.080(11) 0.072(9) 0.033(7) 0.008(6) -0.016(7) -0.012(8) C35 0.037(6) 0.042(6) 0.032(6) -0.012(5) 0.003(5) 0.000(5) C36 0.037(5) 0.028(4) 0.037(5) -0.002(4) 0.009(4) -0.006(4) C37 0.055(6) 0.041(5) 0.057(6) -0.016(5) 0.002(5) -0.007(5) C38 0.045(7) 0.038(6) 0.042(7) 0.001(5) -0.007(6) 0.016(5) C39 0.057(6) 0.045(6) 0.033(5) 0.000(5) 0.008(5) 0.025(5) O2 0.040(4) 0.020(3) 0.047(4) -0.001(3) -0.001(3) 0.004(3) O1 0.031(4) 0.023(4) 0.060(5) 0.000(3) -0.002(4) 0.005(3) O3 0.061(6) 0.063(6) 0.070(6) -0.001(5) -0.016(5) -0.010(5) O4 0.054(5) 0.056(5) 0.036(4) 0.012(4) 0.015(4) 0.033(4) O5 0.090(7) 0.035(5) 0.057(5) 0.005(4) 0.006(5) 0.018(5) F4 0.106(7) 0.114(7) 0.033(4) 0.016(4) -0.001(4) 0.001(6) F5 0.062(5) 0.070(5) 0.072(5) 0.005(4) 0.017(4) 0.008(4) F6 0.101(7) 0.092(6) 0.095(6) 0.004(5) 0.053(6) 0.055(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 Ag1 N1 2.299(8) . ? Ag1 O1 2.315(7) . ? Ag1 P1 2.349(2) 3_766 ? Ag1 O2 2.575(6) . ? Ag2 O1 2.307(7) . ? Ag2 P2 2.349(3) 4_575 ? Ag2 O4 2.404(7) . ? Ag2 O2 2.422(6) . ? P1 C18 1.810(10) . ? P1 C12 1.815(9) . ? P1 C8 1.823(9) . ? P1 Ag1 2.349(2) 3_766 ? P2 C24 1.805(11) . ? P2 C30 1.812(10) . ? P2 C10 1.843(8) . ? P2 Ag2 2.349(3) 4_576 ? N1 C1 1.335(13) . ? N1 C5 1.352(12) . ? C1 C2 1.393(14) . ? C1 H1A 0.9500 . ? C2 C3 1.384(13) . ? C2 H2A 0.9500 . ? C3 C4 1.394(12) . ? C3 C6 1.485(13) . ? C4 C5 1.400(13) . ? C4 H4A 0.9500 . ? C5 H5A 0.9500 . ? C6 C7 1.378(12) . ? C6 C11 1.389(12) . ? C7 C8 1.390(12) . ? C7 H7A 0.9500 . ? C8 C9 1.405(12) . ? C9 C10 1.391(12) . ? C9 H9A 0.9500 . ? C10 C11 1.385(12) . ? C11 H11A 0.9500 . ? C12 C17 1.392(13) . ? C12 C13 1.403(13) . ? C13 C14 1.369(15) . ? C13 H13A 0.9500 . ? C14 C15 1.402(17) . ? C14 H14A 0.9500 . ? C15 C16 1.331(16) . ? C15 H15A 0.9500 . ? C16 C17 1.387(14) . ? C16 H16A 0.9500 . ? C17 H17A 0.9500 . ? C18 C19 1.382(14) . ? C18 C23 1.386(13) . ? C19 C20 1.352(15) . ? C19 H19A 0.9500 . ? C20 C21 1.363(16) . ? C20 H20A 0.9500 . ? C21 C22 1.347(17) . ? C21 H21A 0.9500 . ? C22 C23 1.376(16) . ? C22 H22A 0.9500 . ? C23 H23A 0.9500 . ? C24 C25 1.346(15) . ? C24 C29 1.417(17) . ? C25 C26 1.374(17) . ? C25 H25A 0.9500 . ? C26 C27 1.38(2) . ? C26 H26A 0.9500 . ? C27 C28 1.38(2) . ? C27 H27A 0.9500 . ? C28 C29 1.36(2) . ? C28 H28A 0.9500 . ? C29 H29A 0.9500 . ? C30 C31 1.369(15) . ? C30 C35 1.387(14) . ? C31 C32 1.415(16) . ? C31 H31A 0.9500 . ? C32 C33 1.376(18) . ? C32 H32A 0.9500 . ? C33 C34 1.368(19) . ? C33 H33A 0.9500 . ? C34 C35 1.371(16) . ? C34 H34A 0.9500 . ? C35 H35A 0.9500 . ? C36 O3 1.221(12) . ? C36 O1 1.249(12) . ? C36 C37 1.527(14) . ? C37 F3 1.294(9) . ? C37 F1' 1.312(9) . ? C37 F1 1.327(9) . ? C37 F3' 1.334(9) . ? C37 F2' 1.340(9) . ? C37 F2 1.342(9) . ? C38 O4 1.202(13) . ? C38 O5 1.263(13) . ? C38 C39 1.524(17) . ? C39 F6 1.322(13) . ? C39 F4 1.335(12) . ? C39 F5 1.337(14) . ? O2 H2WB 0.8999 . ? O2 H2WA 0.9002 . ? O6 C41 1.413(18) . ? O6 C42 1.48(3) . ? C40 C41 1.42(2) . ? C40 H40A 0.9800 . ? C40 H40B 0.9800 . ? C40 H40C 0.9800 . ? C41 H41A 0.9900 . ? C41 H41B 0.9900 . ? C42 C43 1.53(3) . ? C42 H42A 0.9900 . ? C42 H42B 0.9900 . ? C43 H43A 0.9800 . ? C43 H43B 0.9800 . ? C43 H43C 0.9800 . ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag N1 Ag1 O1 87.4(3) . . ? N1 Ag1 P1 130.4(2) . 3_766 ? O1 Ag1 P1 141.1(2) . 3_766 ? N1 Ag1 O2 91.5(3) . . ? O1 Ag1 O2 72.6(2) . . ? P1 Ag1 O2 109.77(15) 3_766 . ? O1 Ag2 P2 148.10(19) . 4_575 ? O1 Ag2 O4 87.6(3) . . ? P2 Ag2 O4 113.68(18) 4_575 . ? O1 Ag2 O2 75.7(2) . . ? P2 Ag2 O2 125.69(19) 4_575 . ? O4 Ag2 O2 88.6(3) . . ? C18 P1 C12 105.4(4) . . ? C18 P1 C8 104.9(4) . . ? C12 P1 C8 103.1(4) . . ? C18 P1 Ag1 116.7(3) . 3_766 ? C12 P1 Ag1 114.2(3) . 3_766 ? C8 P1 Ag1 111.2(3) . 3_766 ? C24 P2 C30 105.5(5) . . ? C24 P2 C10 102.8(4) . . ? C30 P2 C10 104.5(4) . . ? C24 P2 Ag2 113.4(4) . 4_576 ? C30 P2 Ag2 119.0(3) . 4_576 ? C10 P2 Ag2 110.1(3) . 4_576 ? C1 N1 C5 117.1(8) . . ? C1 N1 Ag1 120.4(6) . . ? C5 N1 Ag1 122.1(6) . . ? N1 C1 C2 123.3(9) . . ? N1 C1 H1A 118.3 . . ? C2 C1 H1A 118.3 . . ? C3 C2 C1 120.2(9) . . ? C3 C2 H2A 119.9 . . ? C1 C2 H2A 119.9 . . ? C2 C3 C4 116.9(8) . . ? C2 C3 C6 121.1(8) . . ? C4 C3 C6 122.1(8) . . ? C3 C4 C5 119.8(9) . . ? C3 C4 H4A 120.1 . . ? C5 C4 H4A 120.1 . . ? N1 C5 C4 122.7(9) . . ? N1 C5 H5A 118.7 . . ? C4 C5 H5A 118.7 . . ? C7 C6 C11 118.2(8) . . ? C7 C6 C3 119.7(8) . . ? C11 C6 C3 122.0(8) . . ? C6 C7 C8 122.0(8) . . ? C6 C7 H7A 119.0 . . ? C8 C7 H7A 119.0 . . ? C7 C8 C9 118.9(8) . . ? C7 C8 P1 117.6(6) . . ? C9 C8 P1 123.5(7) . . ? C10 C9 C8 119.6(8) . . ? C10 C9 H9A 120.2 . . ? C8 C9 H9A 120.2 . . ? C11 C10 C9 119.8(8) . . ? C11 C10 P2 118.0(6) . . ? C9 C10 P2 122.2(7) . . ? C10 C11 C6 121.5(8) . . ? C10 C11 H11A 119.2 . . ? C6 C11 H11A 119.2 . . ? C17 C12 C13 118.3(9) . . ? C17 C12 P1 123.4(7) . . ? C13 C12 P1 118.2(7) . . ? C14 C13 C12 121.3(10) . . ? C14 C13 H13A 119.3 . . ? C12 C13 H13A 119.3 . . ? C13 C14 C15 118.7(11) . . ? C13 C14 H14A 120.6 . . ? C15 C14 H14A 120.6 . . ? C16 C15 C14 120.3(11) . . ? C16 C15 H15A 119.9 . . ? C14 C15 H15A 119.9 . . ? C15 C16 C17 122.1(11) . . ? C15 C16 H16A 118.9 . . ? C17 C16 H16A 118.9 . . ? C16 C17 C12 119.1(9) . . ? C16 C17 H17A 120.4 . . ? C12 C17 H17A 120.4 . . ? C19 C18 C23 117.5(9) . . ? C19 C18 P1 124.6(7) . . ? C23 C18 P1 117.8(7) . . ? C20 C19 C18 120.5(11) . . ? C20 C19 H19A 119.8 . . ? C18 C19 H19A 119.8 . . ? C19 C20 C21 121.3(11) . . ? C19 C20 H20A 119.3 . . ? C21 C20 H20A 119.3 . . ? C22 C21 C20 119.7(10) . . ? C22 C21 H21A 120.2 . . ? C20 C21 H21A 120.2 . . ? C21 C22 C23 120.0(11) . . ? C21 C22 H22A 120.0 . . ? C23 C22 H22A 120.0 . . ? C22 C23 C18 121.0(11) . . ? C22 C23 H23A 119.5 . . ? C18 C23 H23A 119.5 . . ? C25 C24 C29 115.9(11) . . ? C25 C24 P2 126.0(8) . . ? C29 C24 P2 118.1(9) . . ? C24 C25 C26 124.6(12) . . ? C24 C25 H25A 117.7 . . ? C26 C25 H25A 117.7 . . ? C27 C26 C25 118.6(15) . . ? C27 C26 H26A 120.7 . . ? C25 C26 H26A 120.7 . . ? C26 C27 C28 118.5(14) . . ? C26 C27 H27A 120.8 . . ? C28 C27 H27A 120.8 . . ? C29 C28 C27 121.6(16) . . ? C29 C28 H28A 119.2 . . ? C27 C28 H28A 119.2 . . ? C28 C29 C24 120.6(15) . . ? C28 C29 H29A 119.7 . . ? C24 C29 H29A 119.7 . . ? C31 C30 C35 119.5(9) . . ? C31 C30 P2 122.3(8) . . ? C35 C30 P2 118.2(8) . . ? C30 C31 C32 119.8(11) . . ? C30 C31 H31A 120.1 . . ? C32 C31 H31A 120.1 . . ? C33 C32 C31 119.8(12) . . ? C33 C32 H32A 120.1 . . ? C31 C32 H32A 120.1 . . ? C34 C33 C32 119.3(11) . . ? C34 C33 H33A 120.4 . . ? C32 C33 H33A 120.4 . . ? C35 C34 C33 121.4(12) . . ? C35 C34 H34A 119.3 . . ? C33 C34 H34A 119.3 . . ? C34 C35 C30 120.1(11) . . ? C34 C35 H35A 119.9 . . ? C30 C35 H35A 119.9 . . ? O3 C36 O1 129.1(10) . . ? O3 C36 C37 116.8(9) . . ? O1 C36 C37 114.2(9) . . ? F3 C37 F1' 128.7(12) . . ? F3 C37 F1 107.5(11) . . ? F1' C37 F1 71.3(11) . . ? F3 C37 F3' 31.0(8) . . ? F1' C37 F3' 108.9(10) . . ? F1 C37 F3' 128.5(13) . . ? F3 C37 F2' 76.6(10) . . ? F1' C37 F2' 106.0(11) . . ? F1 C37 F2' 36.8(10) . . ? F3' C37 F2' 105.4(11) . . ? F3 C37 F2 109.0(11) . . ? F1' C37 F2 35.4(8) . . ? F1 C37 F2 105.4(11) . . ? F3' C37 F2 80.5(10) . . ? F2' C37 F2 135.6(13) . . ? F3 C37 C36 112.8(10) . . ? F1' C37 C36 113.9(10) . . ? F1 C37 C36 113.7(12) . . ? F3' C37 C36 112.4(9) . . ? F2' C37 C36 109.7(11) . . ? F2 C37 C36 108.0(11) . . ? O4 C38 O5 129.5(12) . . ? O4 C38 C39 116.1(10) . . ? O5 C38 C39 114.3(10) . . ? F6 C39 F4 108.2(9) . . ? F6 C39 F5 103.8(11) . . ? F4 C39 F5 105.5(9) . . ? F6 C39 C38 114.8(10) . . ? F4 C39 C38 111.4(10) . . ? F5 C39 C38 112.4(9) . . ? Ag2 O2 Ag1 94.4(2) . . ? Ag2 O2 H2WB 112.1 . . ? Ag1 O2 H2WB 112.1 . . ? Ag2 O2 H2WA 112.5 . . ? Ag1 O2 H2WA 112.4 . . ? H2WB O2 H2WA 112.2 . . ? C36 O1 Ag1 108.1(6) . . ? C36 O1 Ag2 139.7(7) . . ? Ag1 O1 Ag2 105.0(3) . . ? C38 O4 Ag2 120.3(7) . . ? C41 O6 C42 113.1(14) . . ? C41 C40 H40A 109.5 . . ? C41 C40 H40B 109.5 . . ? H40A C40 H40B 109.5 . . ? C41 C40 H40C 109.5 . . ? H40A C40 H40C 109.5 . . ? H40B C40 H40C 109.5 . . ? O6 C41 C40 109.5(14) . . ? O6 C41 H41A 109.8 . . ? C40 C41 H41A 109.8 . . ? O6 C41 H41B 109.8 . . ? C40 C41 H41B 109.8 . . ? H41A C41 H41B 108.2 . . ? O6 C42 C43 107.8(19) . . ? O6 C42 H42A 110.1 . . ? C43 C42 H42A 110.1 . . ? O6 C42 H42B 110.1 . . ? C43 C42 H42B 110.1 . . ? H42A C42 H42B 108.5 . . ? C42 C43 H43A 109.5 . . ? C42 C43 H43B 109.5 . . ? H43A C43 H43B 109.5 . . ? C42 C43 H43C 109.5 . . ? H43A C43 H43C 109.5 . . ? H43B C43 H43C 109.5 . . ? loop_ _geom_hbond_atom_site_label_D _geom_hbond_atom_site_label_H _geom_hbond_atom_site_label_A _geom_hbond_distance_DH _geom_hbond_distance_HA _geom_hbond_distance_DA _geom_hbond_angle_DHA _geom_hbond_site_symmetry_A O2 H2WB O5 0.90 1.98 2.691(12) 135.1 . O2 H2WA O6 0.90 2.09 2.761(12) 130.9 . _diffrn_measured_fraction_theta_max 0.992 _diffrn_reflns_theta_full 26.00 _diffrn_measured_fraction_theta_full 0.992 _refine_diff_density_max 2.159 _refine_diff_density_min -0.747 _refine_diff_density_rms 0.162 #============================# data_Ag-OTS _database_code_depnum_ccdc_archive 'CCDC 802914' #TrackingRef '- Compds-rev2.cif' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C50 H42 Ag2 Cl3 N O6 P2 S2' _chemical_formula_weight 1201.00 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Ag Ag 0.1306 4.2820 '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' _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M P2(1)/n loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, -y-1/2, z-1/2' _cell_length_a 10.6348(5) _cell_length_b 24.7251(11) _cell_length_c 19.4535(10) _cell_angle_alpha 90.00 _cell_angle_beta 103.775(5) _cell_angle_gamma 90.00 _cell_volume 4968.1(4) _cell_formula_units_Z 4 _cell_measurement_temperature 150(2) _cell_measurement_reflns_used 4376 _cell_measurement_theta_min 2.3355 _cell_measurement_theta_max 62.5171 _exptl_crystal_description block _exptl_crystal_colour colourless _exptl_crystal_size_max 0.25 _exptl_crystal_size_mid 0.20 _exptl_crystal_size_min 0.18 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.606 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 2416 _exptl_absorpt_coefficient_mu 9.608 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.1974 _exptl_absorpt_correction_T_max 0.2766 _exptl_absorpt_process_details ; CrysAlis RED, Oxford Diffraction Ltd., Version 1.171.32.29 (release 10-06-2008 CrysAlis171 .NET) (compiled Jun 10 2008,16:49:55) Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm. ; _exptl_special_details ; ? ; _diffrn_ambient_temperature 150(2) _diffrn_radiation_wavelength 1.54178 _diffrn_radiation_type CuK\a _diffrn_radiation_source 'Ultra (Cu) X-ray Source' _diffrn_radiation_monochromator mirror _diffrn_detector_area_resol_mean 16.0855 _diffrn_measurement_device_type 'Oxford Germin S Ultra' _diffrn_measurement_method \w _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 13858 _diffrn_reflns_av_R_equivalents 0.0767 _diffrn_reflns_av_sigmaI/netI 0.0878 _diffrn_reflns_limit_h_min -12 _diffrn_reflns_limit_h_max 11 _diffrn_reflns_limit_k_min -28 _diffrn_reflns_limit_k_max 23 _diffrn_reflns_limit_l_min -15 _diffrn_reflns_limit_l_max 22 _diffrn_reflns_theta_min 2.94 _diffrn_reflns_theta_max 62.60 _reflns_number_total 7505 _reflns_number_gt 5254 _reflns_threshold_expression >2sigma(I) _computing_data_collection ; CrysAlis CCD, Oxford Diffraction Ltd., Version 1.171.32.29 (release 10-06-2008 CrysAlis171 .NET) (compiled Jun 10 2008,16:49:55) ; _computing_cell_refinement ; CrysAlis RED, Oxford Diffraction Ltd., Version 1.171.32.29 (release 10-06-2008 CrysAlis171 .NET) (compiled Jun 10 2008,16:49:55) ; _computing_data_reduction ; CrysAlis RED, Oxford Diffraction Ltd., Version 1.171.32.29 (release 10-06-2008 CrysAlis171 .NET) (compiled Jun 10 2008,16:49:55) ; _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics ? _computing_publication_material ? _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^)+(0.1000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment constr _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 7505 _refine_ls_number_parameters 595 _refine_ls_number_restraints 6 _refine_ls_R_factor_all 0.0831 _refine_ls_R_factor_gt 0.0550 _refine_ls_wR_factor_ref 0.1789 _refine_ls_wR_factor_gt 0.1651 _refine_ls_goodness_of_fit_ref 1.088 _refine_ls_restrained_S_all 1.089 _refine_ls_shift/su_max 0.001 _refine_ls_shift/su_mean 0.000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Ag1 Ag 0.41307(5) 0.05944(2) 0.53240(3) 0.02928(18) Uani 1 1 d . . . Ag2 Ag 0.13090(7) 0.04141(3) 0.95015(4) 0.0449(2) Uani 1 1 d . . . Cl1 Cl 0.8421(4) 0.24460(15) 0.5704(2) 0.1021(13) Uani 1 1 d . . . Cl2 Cl 1.0027(4) 0.15079(15) 0.5946(2) 0.1067(14) Uani 1 1 d . . . Cl3 Cl 0.9240(4) 0.19384(13) 0.4545(2) 0.0866(10) Uani 1 1 d . . . S1 S 0.0077(2) 0.07575(9) 1.07206(13) 0.0463(6) Uani 1 1 d . . . S2 S 0.62000(18) 0.08443(8) 0.43717(11) 0.0305(4) Uani 1 1 d . . . P1 P 0.22508(19) 0.09812(8) 0.87915(11) 0.0304(5) Uani 1 1 d . . . P2 P 0.43628(17) 0.10290(8) 0.64233(10) 0.0257(4) Uani 1 1 d . . . O1 O -0.1114(8) 0.0505(3) 1.0817(4) 0.069(2) Uani 1 1 d . . . O2 O -0.0125(6) 0.1137(3) 1.0138(3) 0.0507(16) Uani 1 1 d . . . O3 O 0.1059(8) 0.0355(3) 1.0666(4) 0.0614(19) Uani 1 1 d . . . O4 O 0.7560(5) 0.0735(3) 0.4621(3) 0.0453(15) Uani 1 1 d . . . O5 O 0.5393(5) 0.0394(2) 0.4517(3) 0.0354(13) Uani 1 1 d . . . O6 O 0.5796(6) 0.1348(2) 0.4628(3) 0.0407(14) Uani 1 1 d . . . N1 N -0.2325(6) -0.0419(3) 0.5559(4) 0.0283(15) Uani 1 1 d . . . C1 C -0.2402(8) -0.0044(3) 0.6053(4) 0.0327(18) Uani 1 1 d . . . H1A H -0.3232 0.0052 0.6117 0.039 Uiso 1 1 calc R . . C2 C -0.1316(7) 0.0206(3) 0.6471(4) 0.0280(17) Uani 1 1 d . . . H2A H -0.1404 0.0464 0.6819 0.034 Uiso 1 1 calc R . . C3 C -0.0091(7) 0.0072(3) 0.6373(4) 0.0293(17) Uani 1 1 d . . . C4 C -0.0025(7) -0.0310(3) 0.5860(4) 0.0270(17) Uani 1 1 d . . . H4A H 0.0786 -0.0411 0.5774 0.032 Uiso 1 1 calc R . . C5 C -0.1155(7) -0.0540(3) 0.5479(4) 0.0298(18) Uani 1 1 d . . . H5A H -0.1091 -0.0804 0.5134 0.036 Uiso 1 1 calc R . . C6 C 0.1093(7) 0.0341(3) 0.6806(4) 0.0257(16) Uani 1 1 d . . . C7 C 0.1174(7) 0.0474(3) 0.7514(4) 0.0265(17) Uani 1 1 d . . . H7A H 0.0488 0.0381 0.7728 0.032 Uiso 1 1 calc R . . C8 C 0.2257(7) 0.0743(3) 0.7905(4) 0.0251(16) Uani 1 1 d . . . C9 C 0.3250(7) 0.0878(3) 0.7596(4) 0.0266(17) Uani 1 1 d . . . H9A H 0.3998 0.1052 0.7872 0.032 Uiso 1 1 calc R . . C10 C 0.3180(6) 0.0764(3) 0.6880(4) 0.0239(16) Uani 1 1 d . . . C11 C 0.2093(7) 0.0481(3) 0.6495(4) 0.0248(16) Uani 1 1 d . . . H11A H 0.2043 0.0385 0.6017 0.030 Uiso 1 1 calc R . . C12 C 0.1515(7) 0.1651(3) 0.8619(5) 0.036(2) Uani 1 1 d . . . C13 C 0.1323(8) 0.1893(3) 0.7940(5) 0.042(2) Uani 1 1 d . . . H13A H 0.1549 0.1707 0.7560 0.051 Uiso 1 1 calc R . . C14 C 0.0798(9) 0.2408(4) 0.7846(6) 0.052(2) Uani 1 1 d . . . H14A H 0.0658 0.2574 0.7393 0.062 Uiso 1 1 calc R . . C15 C 0.0476(9) 0.2684(4) 0.8391(6) 0.050(3) Uani 1 1 d . . . H15A H 0.0132 0.3040 0.8321 0.061 Uiso 1 1 calc R . . C16 C 0.0658(9) 0.2439(4) 0.9041(6) 0.054(3) Uani 1 1 d . . . H16A H 0.0430 0.2628 0.9418 0.065 Uiso 1 1 calc R . . C17 C 0.1170(9) 0.1919(4) 0.9158(5) 0.045(2) Uani 1 1 d . . . H17A H 0.1277 0.1753 0.9609 0.054 Uiso 1 1 calc R . . C18 C 0.3970(8) 0.1099(4) 0.9162(4) 0.0352(19) Uani 1 1 d . . . C19 C 0.4754(8) 0.0643(4) 0.9331(5) 0.045(2) Uani 1 1 d . . . H19A H 0.4385 0.0291 0.9296 0.053 Uiso 1 1 calc R . . C20 C 0.6092(9) 0.0712(5) 0.9554(5) 0.054(3) Uani 1 1 d . . . H20A H 0.6640 0.0406 0.9671 0.064 Uiso 1 1 calc R . . C21 C 0.6619(9) 0.1223(5) 0.9606(6) 0.058(3) Uani 1 1 d . . . H21A H 0.7533 0.1267 0.9744 0.069 Uiso 1 1 calc R . . C22 C 0.5833(9) 0.1671(5) 0.9460(6) 0.061(3) Uani 1 1 d . . . H22A H 0.6202 0.2023 0.9515 0.073 Uiso 1 1 calc R . . C23 C 0.4513(9) 0.1611(4) 0.9234(6) 0.051(2) Uani 1 1 d . . . H23A H 0.3973 0.1921 0.9127 0.061 Uiso 1 1 calc R . . C24 C 0.3969(7) 0.1745(3) 0.6311(5) 0.0332(19) Uani 1 1 d . . . C25 C 0.3920(9) 0.1982(4) 0.5663(5) 0.043(2) Uani 1 1 d . . . H25A H 0.4105 0.1772 0.5291 0.051 Uiso 1 1 calc R . . C26 C 0.3601(9) 0.2530(4) 0.5550(5) 0.051(2) Uani 1 1 d . . . H26A H 0.3583 0.2691 0.5104 0.061 Uiso 1 1 calc R . . C27 C 0.3314(9) 0.2834(4) 0.6084(6) 0.048(2) Uani 1 1 d . . . H27A H 0.3074 0.3202 0.6004 0.058 Uiso 1 1 calc R . . C28 C 0.3372(9) 0.2607(3) 0.6728(5) 0.046(2) Uani 1 1 d . . . H28A H 0.3170 0.2819 0.7094 0.056 Uiso 1 1 calc R . . C29 C 0.3724(9) 0.2069(3) 0.6854(5) 0.044(2) Uani 1 1 d . . . H29A H 0.3799 0.1920 0.7312 0.052 Uiso 1 1 calc R . . C30 C 0.5872(7) 0.1006(3) 0.7104(4) 0.0309(18) Uani 1 1 d . . . C31 C 0.6186(8) 0.0543(3) 0.7507(4) 0.0342(19) Uani 1 1 d . . . H31A H 0.5617 0.0241 0.7421 0.041 Uiso 1 1 calc R . . C32 C 0.7335(9) 0.0512(4) 0.8040(5) 0.047(2) Uani 1 1 d . . . H32A H 0.7546 0.0195 0.8318 0.056 Uiso 1 1 calc R . . C33 C 0.8152(9) 0.0954(4) 0.8150(5) 0.052(3) Uani 1 1 d . . . H33A H 0.8925 0.0943 0.8516 0.062 Uiso 1 1 calc R . . C34 C 0.7864(9) 0.1409(4) 0.7741(6) 0.060(3) Uani 1 1 d . . . H34A H 0.8450 0.1705 0.7819 0.072 Uiso 1 1 calc R . . C35 C 0.6727(8) 0.1445(4) 0.7213(6) 0.051(3) Uani 1 1 d . . . H35A H 0.6535 0.1762 0.6932 0.061 Uiso 1 1 calc R . . C36 C 0.4921(18) 0.1003(6) 0.1156(7) 0.109(5) Uani 1 1 d U . . H36A H 0.3978 0.0980 0.0985 0.164 Uiso 1 1 calc R . . H36B H 0.5325 0.0705 0.0954 0.164 Uiso 1 1 calc R . . H36C H 0.5225 0.1349 0.1011 0.164 Uiso 1 1 calc R . . C37 C 0.5290(14) 0.0961(5) 0.1973(6) 0.069(3) Uani 1 1 d . . . C38 C 0.4326(12) 0.0898(4) 0.2319(5) 0.061(3) Uani 1 1 d . . . H38A H 0.3452 0.0881 0.2055 0.073 Uiso 1 1 calc R . . C39 C 0.4604(9) 0.0860(4) 0.3051(5) 0.044(2) Uani 1 1 d . . . H39A H 0.3919 0.0824 0.3284 0.052 Uiso 1 1 calc R . . C40 C 0.5875(8) 0.0874(3) 0.3446(5) 0.036(2) Uani 1 1 d . . . C41 C 0.6851(10) 0.0938(4) 0.3089(5) 0.054(3) Uani 1 1 d . . . H41A H 0.7727 0.0957 0.3349 0.065 Uiso 1 1 calc R . . C42 C 0.6560(14) 0.0975(5) 0.2357(7) 0.078(4) Uani 1 1 d . . . H42A H 0.7239 0.1010 0.2119 0.094 Uiso 1 1 calc R . . C43 C 0.2030(12) 0.2044(6) 1.3428(7) 0.083(4) Uani 1 1 d . . . H43A H 0.2499 0.2366 1.3334 0.124 Uiso 1 1 calc R . . H43B H 0.2605 0.1819 1.3784 0.124 Uiso 1 1 calc R . . H43C H 0.1279 0.2154 1.3605 0.124 Uiso 1 1 calc R . . C44 C 0.1577(10) 0.1724(4) 1.2752(6) 0.057(3) Uani 1 1 d . . . C45 C 0.0879(9) 0.1244(4) 1.2755(5) 0.052(2) Uani 1 1 d . . . H45A H 0.0708 0.1117 1.3185 0.062 Uiso 1 1 calc R . . C46 C 0.0432(9) 0.0951(4) 1.2135(5) 0.050(2) Uani 1 1 d . . . H46A H -0.0041 0.0626 1.2144 0.060 Uiso 1 1 calc R . . C47 C 0.0675(8) 0.1131(3) 1.1507(5) 0.040(2) Uani 1 1 d . . . C48 C 0.1356(9) 0.1609(4) 1.1501(5) 0.046(2) Uani 1 1 d . . . H48A H 0.1515 0.1739 1.1070 0.056 Uiso 1 1 calc R . . C49 C 0.1803(10) 0.1896(4) 1.2121(6) 0.053(3) Uani 1 1 d . . . H49A H 0.2278 0.2220 1.2110 0.064 Uiso 1 1 calc R . . C50 C 0.8799(9) 0.1838(4) 0.5355(6) 0.052(3) Uani 1 1 d . . . H50A H 0.8012 0.1602 0.5264 0.063 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 Ag1 0.0265(3) 0.0332(3) 0.0273(3) -0.0055(2) 0.0049(2) -0.0039(2) Ag2 0.0532(4) 0.0443(4) 0.0384(4) 0.0057(3) 0.0133(3) 0.0002(3) Cl1 0.123(3) 0.085(2) 0.087(2) -0.018(2) 0.004(2) 0.051(2) Cl2 0.132(3) 0.085(2) 0.080(2) -0.0009(19) -0.022(2) 0.050(2) Cl3 0.119(3) 0.0600(17) 0.090(2) 0.0137(16) 0.044(2) 0.0010(17) S1 0.0573(14) 0.0400(12) 0.0422(14) 0.0001(10) 0.0130(11) -0.0030(10) S2 0.0310(10) 0.0285(9) 0.0343(11) 0.0019(8) 0.0124(9) -0.0009(8) P1 0.0323(10) 0.0333(10) 0.0247(11) -0.0044(8) 0.0046(9) 0.0003(8) P2 0.0225(9) 0.0276(10) 0.0250(11) -0.0029(8) 0.0017(8) -0.0034(8) O1 0.079(5) 0.073(5) 0.057(5) -0.015(4) 0.021(4) -0.034(4) O2 0.055(4) 0.049(4) 0.046(4) 0.011(3) 0.008(3) 0.007(3) O3 0.091(5) 0.054(4) 0.038(4) 0.009(3) 0.015(4) 0.021(4) O4 0.032(3) 0.060(4) 0.044(4) 0.000(3) 0.009(3) -0.002(3) O5 0.040(3) 0.032(3) 0.037(3) 0.007(2) 0.014(3) 0.006(2) O6 0.058(4) 0.028(3) 0.040(4) -0.001(3) 0.019(3) -0.001(3) N1 0.020(3) 0.032(3) 0.033(4) 0.000(3) 0.005(3) -0.005(3) C1 0.030(4) 0.034(4) 0.034(5) -0.004(4) 0.006(4) -0.002(3) C2 0.026(4) 0.033(4) 0.024(4) -0.005(3) 0.003(3) 0.000(3) C3 0.025(4) 0.035(4) 0.027(4) -0.002(3) 0.004(3) -0.001(3) C4 0.028(4) 0.035(4) 0.017(4) -0.002(3) 0.002(3) -0.001(3) C5 0.041(5) 0.028(4) 0.020(4) -0.005(3) 0.006(4) -0.003(3) C6 0.021(4) 0.031(4) 0.024(4) -0.002(3) 0.003(3) 0.001(3) C7 0.023(4) 0.030(4) 0.022(4) 0.000(3) -0.002(3) -0.003(3) C8 0.027(4) 0.027(4) 0.021(4) 0.000(3) 0.004(3) 0.004(3) C9 0.028(4) 0.021(4) 0.028(4) -0.002(3) -0.001(3) -0.001(3) C10 0.020(4) 0.027(4) 0.022(4) 0.001(3) 0.001(3) 0.001(3) C11 0.027(4) 0.031(4) 0.016(4) 0.001(3) 0.004(3) 0.000(3) C12 0.030(4) 0.035(4) 0.040(5) -0.012(4) 0.006(4) -0.008(4) C13 0.049(5) 0.036(5) 0.041(6) 0.004(4) 0.008(4) 0.003(4) C14 0.052(6) 0.040(5) 0.061(7) 0.001(5) 0.010(5) 0.005(4) C15 0.046(5) 0.031(5) 0.075(8) -0.002(5) 0.014(5) -0.002(4) C16 0.056(6) 0.036(5) 0.075(8) -0.017(5) 0.024(6) -0.008(4) C17 0.050(5) 0.040(5) 0.044(6) -0.013(4) 0.009(5) -0.005(4) C18 0.032(4) 0.051(5) 0.022(4) -0.006(4) 0.004(3) -0.001(4) C19 0.043(5) 0.058(6) 0.031(5) -0.005(4) 0.005(4) 0.007(4) C20 0.041(5) 0.075(7) 0.035(6) -0.006(5) -0.010(4) 0.018(5) C21 0.030(5) 0.089(8) 0.046(6) -0.012(6) -0.006(4) -0.005(5) C22 0.037(5) 0.069(7) 0.070(8) -0.017(6) -0.001(5) -0.011(5) C23 0.044(5) 0.041(5) 0.064(7) -0.013(5) 0.004(5) 0.000(4) C24 0.024(4) 0.027(4) 0.049(6) 0.007(4) 0.010(4) -0.001(3) C25 0.056(6) 0.036(5) 0.036(5) 0.004(4) 0.011(4) 0.008(4) C26 0.057(6) 0.049(6) 0.045(6) 0.021(5) 0.012(5) 0.013(5) C27 0.047(5) 0.035(5) 0.065(7) 0.012(5) 0.016(5) 0.012(4) C28 0.059(6) 0.030(5) 0.050(6) -0.008(4) 0.012(5) -0.001(4) C29 0.058(6) 0.034(5) 0.040(5) 0.002(4) 0.013(5) 0.001(4) C30 0.027(4) 0.032(4) 0.033(5) -0.008(4) 0.005(4) -0.003(3) C31 0.034(4) 0.039(5) 0.028(5) 0.003(4) 0.004(4) -0.001(4) C32 0.043(5) 0.065(7) 0.034(5) 0.005(5) 0.009(4) 0.018(5) C33 0.034(5) 0.078(7) 0.035(6) -0.015(5) -0.009(4) 0.013(5) C34 0.039(5) 0.058(7) 0.077(8) -0.024(6) 0.000(5) -0.007(5) C35 0.032(5) 0.041(5) 0.069(7) -0.002(5) -0.008(5) -0.004(4) C36 0.176(13) 0.106(10) 0.038(7) 0.006(7) 0.012(8) 0.031(10) C37 0.114(10) 0.052(6) 0.042(6) 0.001(5) 0.019(7) 0.015(7) C38 0.087(8) 0.044(6) 0.035(6) 0.006(5) -0.017(6) -0.002(5) C39 0.049(5) 0.038(5) 0.044(6) 0.000(4) 0.011(5) -0.005(4) C40 0.042(5) 0.028(4) 0.040(5) 0.004(4) 0.013(4) 0.005(4) C41 0.055(6) 0.068(7) 0.048(6) 0.017(5) 0.030(5) 0.017(5) C42 0.100(10) 0.088(9) 0.061(8) 0.028(7) 0.046(8) 0.036(8) C43 0.082(8) 0.104(10) 0.064(8) -0.035(8) 0.022(7) -0.035(8) C44 0.053(6) 0.057(6) 0.059(7) -0.008(5) 0.012(5) -0.007(5) C45 0.060(6) 0.059(6) 0.036(6) 0.006(5) 0.012(5) -0.009(5) C46 0.054(6) 0.045(5) 0.052(6) 0.009(5) 0.012(5) -0.007(5) C47 0.046(5) 0.035(5) 0.038(5) -0.002(4) 0.005(4) -0.001(4) C48 0.056(6) 0.045(5) 0.038(5) -0.001(4) 0.012(5) -0.007(5) C49 0.060(6) 0.038(5) 0.067(7) -0.003(5) 0.025(6) -0.005(5) C50 0.044(5) 0.052(6) 0.055(7) 0.004(5) 0.000(5) -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 Ag1 N1 2.293(6) 3_556 ? Ag1 O5 2.349(6) . ? Ag1 P2 2.353(2) . ? Ag1 O5 2.501(5) 3_656 ? Ag2 O3 2.347(7) . ? Ag2 O1 2.351(8) 3_557 ? Ag2 P1 2.353(2) . ? Cl1 C50 1.736(11) . ? Cl2 C50 1.726(10) . ? Cl3 C50 1.766(11) . ? S1 O2 1.448(7) . ? S1 O1 1.464(8) . ? S1 O3 1.466(7) . ? S1 C47 1.771(9) . ? S2 O4 1.437(6) . ? S2 O6 1.445(6) . ? S2 O5 1.473(6) . ? S2 C40 1.753(9) . ? P1 C18 1.822(8) . ? P1 C8 1.824(8) . ? P1 C12 1.828(9) . ? P2 C24 1.821(8) . ? P2 C30 1.823(8) . ? P2 C10 1.825(7) . ? O1 Ag2 2.351(8) 3_557 ? O5 Ag1 2.501(5) 3_656 ? N1 C5 1.324(10) . ? N1 C1 1.352(10) . ? N1 Ag1 2.293(6) 3_556 ? C1 C2 1.390(11) . ? C1 H1A 0.9500 . ? C2 C3 1.401(11) . ? C2 H2A 0.9500 . ? C3 C4 1.388(11) . ? C3 C6 1.493(10) . ? C4 C5 1.376(10) . ? C4 H4A 0.9500 . ? C5 H5A 0.9500 . ? C6 C11 1.387(10) . ? C6 C7 1.399(11) . ? C7 C8 1.389(10) . ? C7 H7A 0.9500 . ? C8 C9 1.375(11) . ? C9 C10 1.406(11) . ? C9 H9A 0.9500 . ? C10 C11 1.405(10) . ? C11 H11A 0.9500 . ? C12 C17 1.363(12) . ? C12 C13 1.420(13) . ? C13 C14 1.384(13) . ? C13 H13A 0.9500 . ? C14 C15 1.372(14) . ? C14 H14A 0.9500 . ? C15 C16 1.372(15) . ? C15 H15A 0.9500 . ? C16 C17 1.395(13) . ? C16 H16A 0.9500 . ? C17 H17A 0.9500 . ? C18 C23 1.384(13) . ? C18 C19 1.394(13) . ? C19 C20 1.396(13) . ? C19 H19A 0.9500 . ? C20 C21 1.375(15) . ? C20 H20A 0.9500 . ? C21 C22 1.377(16) . ? C21 H21A 0.9500 . ? C22 C23 1.375(13) . ? C22 H22A 0.9500 . ? C23 H23A 0.9500 . ? C24 C25 1.378(12) . ? C24 C29 1.400(12) . ? C25 C26 1.401(13) . ? C25 H25A 0.9500 . ? C26 C27 1.374(14) . ? C26 H26A 0.9500 . ? C27 C28 1.359(14) . ? C27 H27A 0.9500 . ? C28 C29 1.388(12) . ? C28 H28A 0.9500 . ? C29 H29A 0.9500 . ? C30 C31 1.384(11) . ? C30 C35 1.399(12) . ? C31 C32 1.404(12) . ? C31 H31A 0.9500 . ? C32 C33 1.380(15) . ? C32 H32A 0.9500 . ? C33 C34 1.370(15) . ? C33 H33A 0.9500 . ? C34 C35 1.389(14) . ? C34 H34A 0.9500 . ? C35 H35A 0.9500 . ? C36 C37 1.547(16) . ? C36 H36A 0.9800 . ? C36 H36B 0.9800 . ? C36 H36C 0.9800 . ? C37 C38 1.362(17) . ? C37 C42 1.380(18) . ? C38 C39 1.388(14) . ? C38 H38A 0.9500 . ? C39 C40 1.387(12) . ? C39 H39A 0.9500 . ? C40 C41 1.388(12) . ? C41 C42 1.387(15) . ? C41 H41A 0.9500 . ? C42 H42A 0.9500 . ? C43 C44 1.512(15) . ? C43 H43A 0.9800 . ? C43 H43B 0.9800 . ? C43 H43C 0.9800 . ? C44 C49 1.375(15) . ? C44 C45 1.400(14) . ? C45 C46 1.390(14) . ? C45 H45A 0.9500 . ? C46 C47 1.382(13) . ? C46 H46A 0.9500 . ? C47 C48 1.388(13) . ? C48 C49 1.382(14) . ? C48 H48A 0.9500 . ? C49 H49A 0.9500 . ? C50 H50A 1.0000 . ? 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 N1 Ag1 O5 88.2(2) 3_556 . ? N1 Ag1 P2 130.93(17) 3_556 . ? O5 Ag1 P2 138.67(15) . . ? N1 Ag1 O5 91.0(2) 3_556 3_656 ? O5 Ag1 O5 75.3(2) . 3_656 ? P2 Ag1 O5 111.06(14) . 3_656 ? O3 Ag2 O1 99.8(3) . 3_557 ? O3 Ag2 P1 140.0(2) . . ? O1 Ag2 P1 116.4(2) 3_557 . ? O2 S1 O1 113.9(5) . . ? O2 S1 O3 111.1(4) . . ? O1 S1 O3 111.9(5) . . ? O2 S1 C47 107.1(4) . . ? O1 S1 C47 104.8(4) . . ? O3 S1 C47 107.6(4) . . ? O4 S2 O6 113.7(4) . . ? O4 S2 O5 112.3(4) . . ? O6 S2 O5 110.5(3) . . ? O4 S2 C40 106.9(4) . . ? O6 S2 C40 108.4(4) . . ? O5 S2 C40 104.3(4) . . ? C18 P1 C8 101.3(4) . . ? C18 P1 C12 105.9(4) . . ? C8 P1 C12 102.5(4) . . ? C18 P1 Ag2 113.0(3) . . ? C8 P1 Ag2 117.4(3) . . ? C12 P1 Ag2 115.1(3) . . ? C24 P2 C30 104.8(4) . . ? C24 P2 C10 104.0(3) . . ? C30 P2 C10 103.0(4) . . ? C24 P2 Ag1 111.3(3) . . ? C30 P2 Ag1 122.0(3) . . ? C10 P2 Ag1 110.1(2) . . ? S1 O1 Ag2 113.8(5) . 3_557 ? S1 O3 Ag2 105.9(4) . . ? S2 O5 Ag1 114.9(3) . . ? S2 O5 Ag1 130.7(3) . 3_656 ? Ag1 O5 Ag1 104.7(2) . 3_656 ? C5 N1 C1 117.1(6) . . ? C5 N1 Ag1 120.8(5) . 3_556 ? C1 N1 Ag1 118.7(5) . 3_556 ? N1 C1 C2 122.6(7) . . ? N1 C1 H1A 118.7 . . ? C2 C1 H1A 118.7 . . ? C1 C2 C3 119.0(7) . . ? C1 C2 H2A 120.5 . . ? C3 C2 H2A 120.5 . . ? C4 C3 C2 117.8(7) . . ? C4 C3 C6 121.8(7) . . ? C2 C3 C6 120.3(7) . . ? C5 C4 C3 118.8(7) . . ? C5 C4 H4A 120.6 . . ? C3 C4 H4A 120.6 . . ? N1 C5 C4 124.6(7) . . ? N1 C5 H5A 117.7 . . ? C4 C5 H5A 117.7 . . ? C11 C6 C7 119.7(7) . . ? C11 C6 C3 119.8(7) . . ? C7 C6 C3 120.4(7) . . ? C8 C7 C6 120.0(7) . . ? C8 C7 H7A 120.0 . . ? C6 C7 H7A 120.0 . . ? C9 C8 C7 120.0(7) . . ? C9 C8 P1 120.7(6) . . ? C7 C8 P1 118.9(6) . . ? C8 C9 C10 121.3(7) . . ? C8 C9 H9A 119.4 . . ? C10 C9 H9A 119.4 . . ? C11 C10 C9 118.1(7) . . ? C11 C10 P2 119.6(6) . . ? C9 C10 P2 122.0(5) . . ? C6 C11 C10 120.8(7) . . ? C6 C11 H11A 119.6 . . ? C10 C11 H11A 119.6 . . ? C17 C12 C13 120.3(8) . . ? C17 C12 P1 118.7(7) . . ? C13 C12 P1 120.9(7) . . ? C14 C13 C12 118.5(9) . . ? C14 C13 H13A 120.8 . . ? C12 C13 H13A 120.8 . . ? C15 C14 C13 121.4(10) . . ? C15 C14 H14A 119.3 . . ? C13 C14 H14A 119.3 . . ? C14 C15 C16 119.1(9) . . ? C14 C15 H15A 120.5 . . ? C16 C15 H15A 120.5 . . ? C15 C16 C17 121.5(10) . . ? C15 C16 H16A 119.3 . . ? C17 C16 H16A 119.3 . . ? C12 C17 C16 119.2(10) . . ? C12 C17 H17A 120.4 . . ? C16 C17 H17A 120.4 . . ? C23 C18 C19 120.2(8) . . ? C23 C18 P1 122.8(7) . . ? C19 C18 P1 116.9(7) . . ? C18 C19 C20 118.8(9) . . ? C18 C19 H19A 120.6 . . ? C20 C19 H19A 120.6 . . ? C21 C20 C19 120.2(9) . . ? C21 C20 H20A 119.9 . . ? C19 C20 H20A 119.9 . . ? C20 C21 C22 120.4(9) . . ? C20 C21 H21A 119.8 . . ? C22 C21 H21A 119.8 . . ? C23 C22 C21 120.2(10) . . ? C23 C22 H22A 119.9 . . ? C21 C22 H22A 119.9 . . ? C22 C23 C18 120.1(9) . . ? C22 C23 H23A 120.0 . . ? C18 C23 H23A 120.0 . . ? C25 C24 C29 118.3(8) . . ? C25 C24 P2 118.7(7) . . ? C29 C24 P2 123.0(7) . . ? C24 C25 C26 120.6(9) . . ? C24 C25 H25A 119.7 . . ? C26 C25 H25A 119.7 . . ? C27 C26 C25 119.9(9) . . ? C27 C26 H26A 120.1 . . ? C25 C26 H26A 120.1 . . ? C28 C27 C26 120.1(9) . . ? C28 C27 H27A 119.9 . . ? C26 C27 H27A 119.9 . . ? C27 C28 C29 120.6(9) . . ? C27 C28 H28A 119.7 . . ? C29 C28 H28A 119.7 . . ? C28 C29 C24 120.3(9) . . ? C28 C29 H29A 119.8 . . ? C24 C29 H29A 119.8 . . ? C31 C30 C35 119.7(8) . . ? C31 C30 P2 119.3(6) . . ? C35 C30 P2 121.0(7) . . ? C30 C31 C32 120.8(8) . . ? C30 C31 H31A 119.6 . . ? C32 C31 H31A 119.6 . . ? C33 C32 C31 118.5(9) . . ? C33 C32 H32A 120.7 . . ? C31 C32 H32A 120.7 . . ? C34 C33 C32 120.9(9) . . ? C34 C33 H33A 119.6 . . ? C32 C33 H33A 119.6 . . ? C33 C34 C35 121.1(10) . . ? C33 C34 H34A 119.5 . . ? C35 C34 H34A 119.5 . . ? C34 C35 C30 118.9(10) . . ? C34 C35 H35A 120.6 . . ? C30 C35 H35A 120.6 . . ? C37 C36 H36A 109.5 . . ? C37 C36 H36B 109.5 . . ? H36A C36 H36B 109.5 . . ? C37 C36 H36C 109.5 . . ? H36A C36 H36C 109.5 . . ? H36B C36 H36C 109.5 . . ? C38 C37 C42 119.3(10) . . ? C38 C37 C36 118.6(13) . . ? C42 C37 C36 122.1(13) . . ? C37 C38 C39 120.9(10) . . ? C37 C38 H38A 119.6 . . ? C39 C38 H38A 119.6 . . ? C40 C39 C38 120.6(10) . . ? C40 C39 H39A 119.7 . . ? C38 C39 H39A 119.7 . . ? C39 C40 C41 118.2(9) . . ? C39 C40 S2 119.7(7) . . ? C41 C40 S2 122.0(7) . . ? C42 C41 C40 120.7(10) . . ? C42 C41 H41A 119.7 . . ? C40 C41 H41A 119.7 . . ? C37 C42 C41 120.3(11) . . ? C37 C42 H42A 119.8 . . ? C41 C42 H42A 119.8 . . ? C44 C43 H43A 109.5 . . ? C44 C43 H43B 109.5 . . ? H43A C43 H43B 109.5 . . ? C44 C43 H43C 109.5 . . ? H43A C43 H43C 109.5 . . ? H43B C43 H43C 109.5 . . ? C49 C44 C45 118.2(10) . . ? C49 C44 C43 121.8(10) . . ? C45 C44 C43 119.9(11) . . ? C46 C45 C44 120.7(10) . . ? C46 C45 H45A 119.6 . . ? C44 C45 H45A 119.6 . . ? C47 C46 C45 120.1(9) . . ? C47 C46 H46A 120.0 . . ? C45 C46 H46A 120.0 . . ? C46 C47 C48 119.4(9) . . ? C46 C47 S1 119.4(7) . . ? C48 C47 S1 121.1(8) . . ? C49 C48 C47 120.1(9) . . ? C49 C48 H48A 120.0 . . ? C47 C48 H48A 120.0 . . ? C44 C49 C48 121.5(9) . . ? C44 C49 H49A 119.2 . . ? C48 C49 H49A 119.2 . . ? Cl2 C50 Cl1 111.0(6) . . ? Cl2 C50 Cl3 110.0(6) . . ? Cl1 C50 Cl3 111.3(6) . . ? Cl2 C50 H50A 108.2 . . ? Cl1 C50 H50A 108.2 . . ? Cl3 C50 H50A 108.2 . . ? _diffrn_measured_fraction_theta_max 0.944 _diffrn_reflns_theta_full 62.60 _diffrn_measured_fraction_theta_full 0.944 _refine_diff_density_max 0.959 _refine_diff_density_min -1.225 _refine_diff_density_rms 0.134 #=========================END .363(11) . ? C47 C48 1.391(10) . ? C48 C49 1.399(11) . ? C48 H48A 0.9500 . ? C49 C50 1.356(11) . ? C49 H49A 0.9500 . ? C50 C51 1.305(11) . ? C50 H50A 0.9500 . ? C51 C52 1.436(11) . ? C51 H51A 0.9500 . ? C52 H52A 0.9500 . ? C53 C58 1.372(10) . ? C53 C54 1.386(9) . ? C54 C55 1.416(9) . ? C54 H54A 0.9500 . ? C55 C56 1.370(10) . ? C55 H55A 0.9500 . ? C56 C57 1.319(10) . ? C56 H56A 0.9500 . ? C57 C58 1.424(9) . ? C57 H57A 0.9500 . ? C58 H58A 0.9500 . ? C59 C64 1.368(9) . ? C59 C60 1.398(9) . ? C60 C61 1.400(10) . ? C60 H60A 0.9500 . ? C61 C62 1.363(10) . ? C61 H61A 0.9500 . ? C62 C63 1.323(9) . ? C62 H62A 0.9500 . ? C63 C64 1.418(10) . ? C63 H63A 0.9500 . ? C64 H64A 0.9500 . ? C65 C70 1.368(9) . ? C65 C66 1.378(10) . ? C66 C67 1.409(10) . ? C66 H66