#------------------------------------------------------------------------------ #$Date: 2016-03-23 03:29:40 +0200 (Wed, 23 Mar 2016) $ #$Revision: 179248 $ #$URL: file:///home/coder/svn-repositories/cod/cif/4/31/68/4316806.cif $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/ # # All data on this site have been placed in the public domain by the # contributors. # data_4316806 loop_ _publ_author_name 'Marc A. Little' 'Malcolm A. Halcrow' 'Lindsay P. Harding' 'Michaele J. Hardie' _publ_section_title ; Ag(I) Organometallic Coordination Polymers and Capsule with Tris-Allyl Cyclotriveratrylene Derivatives ; _journal_name_full 'Inorganic Chemistry' _journal_page_first 9486 _journal_page_last 9496 _journal_paper_doi 10.1021/ic101211n _journal_volume 49 _journal_year 2010 _chemical_formula_sum 'C34 H36 Ag F3 O9 S' _chemical_formula_weight 785.56 _chemical_name_systematic ; triflato{tris(allylcyclotriguaiacylene}silver(I) ; _space_group_IT_number 14 _symmetry_cell_setting monoclinic _symmetry_space_group_name_Hall '-P 2yn' _symmetry_space_group_name_H-M 'P 1 21/n 1' _atom_sites_solution_hydrogens geom _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _audit_creation_method SHELXL-97 _cell_angle_alpha 90.00 _cell_angle_beta 95.451(7) _cell_angle_gamma 90.00 _cell_formula_units_Z 4 _cell_length_a 14.535(4) _cell_length_b 8.3177(18) _cell_length_c 26.468(7) _cell_measurement_temperature 150(2) _cell_volume 3185.5(14) _computing_cell_refinement 'Bruker SMART' _computing_data_collection 'Bruker SMART' _computing_data_reduction 'Bruker SAINT' _computing_molecular_graphics 'XSeed (Barbour, 2001)' _computing_publication_material 'Bruker SHELXTL' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _diffrn_ambient_temperature 150(2) _diffrn_measured_fraction_theta_full 0.996 _diffrn_measured_fraction_theta_max 0.996 _diffrn_radiation_monochromator graphite _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.1109 _diffrn_reflns_av_sigmaI/netI 0.1255 _diffrn_reflns_limit_h_max 18 _diffrn_reflns_limit_h_min -15 _diffrn_reflns_limit_k_max 10 _diffrn_reflns_limit_k_min -10 _diffrn_reflns_limit_l_max 32 _diffrn_reflns_limit_l_min -33 _diffrn_reflns_number 24158 _diffrn_reflns_theta_full 26.54 _diffrn_reflns_theta_max 26.54 _diffrn_reflns_theta_min 2.57 _exptl_absorpt_coefficient_mu 0.773 _exptl_absorpt_correction_T_max 0.9847 _exptl_absorpt_correction_T_min 0.8363 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details SADABS _exptl_crystal_colour colourless _exptl_crystal_density_diffrn 1.638 _exptl_crystal_density_method 'not measured' _exptl_crystal_description needle _exptl_crystal_F_000 1608 _exptl_crystal_size_max 0.24 _exptl_crystal_size_mid 0.03 _exptl_crystal_size_min 0.02 _refine_diff_density_max 1.035 _refine_diff_density_min -0.909 _refine_diff_density_rms 0.104 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 0.986 _refine_ls_hydrogen_treatment noref _refine_ls_matrix_type full _refine_ls_number_parameters 436 _refine_ls_number_reflns 6611 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 0.986 _refine_ls_R_factor_all 0.1235 _refine_ls_R_factor_gt 0.0574 _refine_ls_shift/su_max 0.000 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0466P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.1116 _refine_ls_wR_factor_ref 0.1334 _reflns_number_gt 3782 _reflns_number_total 6611 _reflns_threshold_expression >2sigma(I) _cod_data_source_file ic101211n_si_002_6.cif _cod_data_source_block complex8 _cod_depositor_comments ; The following automatic conversions were performed: '_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic' according to the built-in table from CIF Core dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29. '_refine_ls_hydrogen_treatment' value 'no-ref' changed to 'noref' according to the built-in table from CIF Core dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29. Automatic conversion script Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana ; _cod_original_cell_volume 3185.4(13) _cod_database_code 4316806 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' 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 0.46907(3) 0.98402(5) 0.102935(17) 0.03623(15) Uani 1 1 d . . . S1 S 0.42424(10) 0.81900(15) -0.01418(5) 0.0272(3) Uani 1 1 d . . . F1 F 0.2847(2) 0.6219(3) -0.03152(12) 0.0366(8) Uani 1 1 d . . . F2 F 0.3938(2) 0.5347(3) 0.02196(12) 0.0380(8) Uani 1 1 d . . . F3 F 0.4108(2) 0.5376(3) -0.05777(12) 0.0422(9) Uani 1 1 d . . . O1 O 0.6786(2) 1.0326(4) 0.26275(13) 0.0316(9) Uani 1 1 d . . . O2 O 0.5684(2) 1.1893(4) 0.19941(13) 0.0272(8) Uani 1 1 d . . . O3 O 0.1179(2) 1.3187(4) 0.22736(13) 0.0257(8) Uani 1 1 d . . . O4 O 0.0459(2) 1.1638(4) 0.30435(13) 0.0253(8) Uani 1 1 d . . . O5 O 0.3270(2) 0.6853(4) 0.46265(14) 0.0308(9) Uani 1 1 d . . . O6 O 0.5007(2) 0.6593(4) 0.45066(14) 0.0279(9) Uani 1 1 d . . . O7 O 0.3836(2) 0.8763(4) 0.03034(13) 0.0289(9) Uani 1 1 d . . . O8 O 0.3910(3) 0.8974(4) -0.06097(14) 0.0348(9) Uani 1 1 d . . . O9 O 0.5216(2) 0.7933(4) -0.00775(15) 0.0385(10) Uani 1 1 d . . . C1 C 0.5285(3) 1.2342(5) 0.40992(18) 0.0213(11) Uani 1 1 d . . . H1A H 0.5909 1.2257 0.4283 0.026 Uiso 1 1 calc R . . H1B H 0.5006 1.3364 0.4201 0.026 Uiso 1 1 calc R . . C2 C 0.5367(3) 1.2363(5) 0.35316(18) 0.0187(11) Uani 1 1 d . . . C3 C 0.6049(3) 1.1375(6) 0.33485(19) 0.0241(12) Uani 1 1 d . . . H3 H 0.6454 1.0784 0.3582 0.029 Uiso 1 1 calc R . . C4 C 0.6138(3) 1.1250(6) 0.2840(2) 0.0234(12) Uani 1 1 d . . . C5 C 0.5548(3) 1.2128(6) 0.24918(19) 0.0222(12) Uani 1 1 d . . . C6 C 0.4899(3) 1.3126(6) 0.26730(19) 0.0211(11) Uani 1 1 d . . . H6 H 0.4507 1.3741 0.2439 0.025 Uiso 1 1 calc R . . C7 C 0.4799(3) 1.3260(5) 0.31891(19) 0.0213(11) Uani 1 1 d . . . C8 C 0.4057(3) 1.4386(5) 0.33433(19) 0.0213(11) Uani 1 1 d . . . H8A H 0.4056 1.5372 0.3134 0.026 Uiso 1 1 calc R . . H8B H 0.4208 1.4703 0.3702 0.026 Uiso 1 1 calc R . . C9 C 0.3098(3) 1.3643(5) 0.32835(18) 0.0191(11) Uani 1 1 d . . . C10 C 0.2587(3) 1.3772(5) 0.28185(19) 0.0218(12) Uani 1 1 d . . . H10 H 0.2848 1.4328 0.2553 0.026 Uiso 1 1 calc R . . C11 C 0.1713(3) 1.3129(5) 0.27224(18) 0.0207(11) Uani 1 1 d . . . C12 C 0.1329(3) 1.2350(5) 0.31191(19) 0.0196(11) Uani 1 1 d . . . C13 C 0.1834(4) 1.2205(5) 0.35829(18) 0.0206(11) Uani 1 1 d . . . H13 H 0.1568 1.1652 0.3847 0.025 Uiso 1 1 calc R . . C14 C 0.2721(3) 1.2838(5) 0.36807(18) 0.0209(11) Uani 1 1 d . . . C15 C 0.3210(3) 1.2648(5) 0.42039(18) 0.0201(11) Uani 1 1 d . . . H15A H 0.2746 1.2707 0.4454 0.024 Uiso 1 1 calc R . . H15B H 0.3641 1.3562 0.4270 0.024 Uiso 1 1 calc R . . C16 C 0.3754(3) 1.1083(5) 0.42895(17) 0.0183(11) Uani 1 1 d . . . C17 C 0.3285(3) 0.9703(5) 0.44161(17) 0.0217(11) Uani 1 1 d . . . H17 H 0.2642 0.9784 0.4451 0.026 Uiso 1 1 calc R . . C18 C 0.3701(3) 0.8235(6) 0.44926(18) 0.0192(11) Uani 1 1 d . . . C19 C 0.4635(3) 0.8102(6) 0.44384(18) 0.0207(11) Uani 1 1 d . . . C20 C 0.5123(4) 0.9454(5) 0.43207(18) 0.0212(11) Uani 1 1 d . . . H20 H 0.5767 0.9362 0.4289 0.025 Uiso 1 1 calc R . . C21 C 0.4699(3) 1.0951(6) 0.42469(18) 0.0201(11) Uani 1 1 d . . . C22 C 0.7453(4) 0.9536(7) 0.2962(2) 0.0451(16) Uani 1 1 d . . . H22A H 0.7803 1.0333 0.3174 0.068 Uiso 1 1 calc R . . H22B H 0.7875 0.8934 0.2765 0.068 Uiso 1 1 calc R . . H22C H 0.7143 0.8793 0.3178 0.068 Uiso 1 1 calc R . . C23 C 0.5321(4) 1.3010(6) 0.16290(19) 0.0273(12) Uani 1 1 d . . . H23A H 0.5771 1.3150 0.1374 0.033 Uiso 1 1 calc R . . H23B H 0.5258 1.4061 0.1798 0.033 Uiso 1 1 calc R . . C24 C 0.4424(4) 1.2578(6) 0.1363(2) 0.0360(14) Uani 1 1 d . . . H24 H 0.4157 1.3377 0.1107 0.043 Uiso 1 1 calc R . . C25 C 0.3842(4) 1.1588(6) 0.1528(2) 0.0430(16) Uani 1 1 d . . . H25A H 0.3981 1.1071 0.1847 0.052 Uiso 1 1 calc R . . H25B H 0.3274 1.1374 0.1332 0.052 Uiso 1 1 calc R . . C26 C 0.1515(4) 1.4117(7) 0.1877(2) 0.0353(14) Uani 1 1 d . . . H26A H 0.1631 1.5221 0.1995 0.053 Uiso 1 1 calc R . . H26B H 0.1053 1.4125 0.1582 0.053 Uiso 1 1 calc R . . H26C H 0.2090 1.3644 0.1781 0.053 Uiso 1 1 calc R . . C27 C -0.0293(4) 1.2721(6) 0.2920(2) 0.0303(13) Uani 1 1 d . . . H27A H -0.0747 1.2201 0.2669 0.036 Uiso 1 1 calc R . . H27B H -0.0058 1.3694 0.2760 0.036 Uiso 1 1 calc R . . C28 C -0.0767(3) 1.3208(6) 0.3369(2) 0.0283(13) Uani 1 1 d . . . H28 H -0.1391 1.3699 0.3285 0.034 Uiso 1 1 calc R . . C29 C -0.0649(4) 1.2506(6) 0.3823(2) 0.0350(14) Uani 1 1 d . . . H29A H -0.0236 1.1624 0.3877 0.042 Uiso 1 1 calc R . . H29B H -0.0978 1.2888 0.4092 0.042 Uiso 1 1 calc R . . C30 C 0.2427(4) 0.7036(7) 0.4847(2) 0.0406(15) Uani 1 1 d . . . H30A H 0.2501 0.7853 0.5114 0.061 Uiso 1 1 calc R . . H30B H 0.2254 0.6009 0.4993 0.061 Uiso 1 1 calc R . . H30C H 0.1942 0.7373 0.4586 0.061 Uiso 1 1 calc R . . C32 C 0.6413(5) 0.6239(7) 0.4083(3) 0.0520(18) Uani 1 1 d . . . H32 H 0.7050 0.5961 0.4129 0.062 Uiso 1 1 calc R . . C33 C 0.6105(6) 0.6381(8) 0.3647(3) 0.074(3) Uani 1 1 d . . . H33A H 0.5474 0.6658 0.3568 0.089 Uiso 1 1 calc R . . H33B H 0.6493 0.6217 0.3382 0.089 Uiso 1 1 calc R . . C34 C 0.3763(4) 0.6181(6) -0.0211(2) 0.0299(13) Uani 1 1 d . . . C42 C 0.5970(4) 0.6424(6) 0.4557(2) 0.0309(13) Uani 1 1 d . . . H42A H 0.6129 0.5474 0.4773 0.037 Uiso 1 1 calc R . . H42B H 0.6240 0.7378 0.4739 0.037 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 0.0487(3) 0.0304(2) 0.0298(2) -0.0054(2) 0.00449(19) 0.0042(2) S1 0.0294(8) 0.0230(7) 0.0303(8) -0.0023(6) 0.0083(6) -0.0023(6) F1 0.0313(19) 0.0330(18) 0.044(2) 0.0022(15) -0.0016(15) -0.0065(14) F2 0.0403(19) 0.0305(17) 0.044(2) 0.0087(15) 0.0080(16) 0.0015(14) F3 0.057(2) 0.0303(17) 0.043(2) -0.0124(15) 0.0212(17) 0.0006(16) O1 0.029(2) 0.036(2) 0.029(2) -0.0004(17) 0.0010(17) 0.0144(17) O2 0.036(2) 0.0250(19) 0.021(2) -0.0011(16) 0.0044(17) 0.0099(16) O3 0.030(2) 0.0286(19) 0.018(2) 0.0031(15) -0.0027(16) -0.0043(16) O4 0.029(2) 0.0195(18) 0.027(2) 0.0034(15) 0.0016(16) -0.0021(16) O5 0.025(2) 0.0216(19) 0.046(3) 0.0089(17) 0.0076(18) -0.0017(16) O6 0.023(2) 0.0211(19) 0.040(2) 0.0075(16) 0.0002(17) 0.0029(16) O7 0.035(2) 0.0256(19) 0.026(2) -0.0047(16) 0.0058(17) -0.0046(16) O8 0.052(3) 0.027(2) 0.026(2) 0.0028(17) 0.0068(19) -0.0022(18) O9 0.029(2) 0.037(2) 0.051(3) -0.0071(19) 0.0103(19) -0.0052(17) C1 0.024(3) 0.019(2) 0.021(3) -0.002(2) -0.001(2) 0.002(2) C2 0.021(3) 0.016(2) 0.019(3) 0.005(2) 0.001(2) -0.004(2) C3 0.025(3) 0.024(3) 0.024(3) 0.006(2) 0.000(2) -0.001(2) C4 0.020(3) 0.021(3) 0.029(3) -0.002(2) 0.003(2) 0.003(2) C5 0.024(3) 0.022(3) 0.021(3) -0.001(2) 0.001(2) -0.005(2) C6 0.018(3) 0.023(3) 0.022(3) 0.003(2) -0.001(2) -0.001(2) C7 0.023(3) 0.016(2) 0.025(3) 0.000(2) 0.001(2) -0.006(2) C8 0.028(3) 0.016(2) 0.019(3) 0.003(2) -0.001(2) 0.006(2) C9 0.026(3) 0.013(2) 0.019(3) 0.002(2) 0.004(2) 0.004(2) C10 0.030(3) 0.016(3) 0.021(3) 0.006(2) 0.010(2) 0.005(2) C11 0.030(3) 0.019(2) 0.013(3) -0.002(2) 0.002(2) 0.001(2) C12 0.023(3) 0.017(3) 0.020(3) -0.002(2) 0.004(2) 0.000(2) C13 0.033(3) 0.013(2) 0.017(3) 0.002(2) 0.009(2) 0.006(2) C14 0.029(3) 0.016(2) 0.017(3) -0.004(2) 0.001(2) 0.003(2) C15 0.028(3) 0.018(2) 0.016(3) 0.003(2) 0.007(2) 0.001(2) C16 0.027(3) 0.021(3) 0.007(2) 0.000(2) 0.001(2) 0.000(2) C17 0.025(3) 0.025(3) 0.015(3) 0.004(2) 0.002(2) -0.003(2) C18 0.017(3) 0.022(3) 0.018(3) 0.003(2) 0.000(2) -0.003(2) C19 0.031(3) 0.019(3) 0.012(3) 0.001(2) 0.000(2) 0.005(2) C20 0.026(3) 0.020(3) 0.018(3) 0.003(2) 0.001(2) 0.002(2) C21 0.029(3) 0.018(3) 0.012(3) -0.002(2) -0.001(2) -0.002(2) C22 0.036(4) 0.049(4) 0.050(4) 0.002(3) 0.004(3) 0.022(3) C23 0.039(3) 0.027(3) 0.016(3) -0.001(2) 0.001(2) 0.006(3) C24 0.035(4) 0.028(3) 0.046(4) -0.004(3) 0.005(3) 0.010(3) C25 0.049(4) 0.028(3) 0.053(4) -0.012(3) 0.012(3) 0.002(3) C26 0.040(4) 0.049(3) 0.017(3) 0.013(3) -0.001(3) 0.004(3) C27 0.026(3) 0.032(3) 0.032(3) 0.003(3) -0.007(3) 0.002(2) C28 0.017(3) 0.029(3) 0.038(4) -0.001(3) -0.003(2) -0.003(2) C29 0.043(4) 0.029(3) 0.034(4) -0.002(3) 0.011(3) -0.005(3) C30 0.031(4) 0.034(3) 0.056(4) 0.015(3) 0.004(3) -0.001(3) C32 0.062(5) 0.038(4) 0.057(5) -0.010(4) 0.013(4) -0.012(3) C33 0.100(7) 0.065(5) 0.061(6) -0.020(4) 0.026(5) -0.041(5) C34 0.038(4) 0.026(3) 0.027(3) -0.002(3) 0.011(3) -0.001(3) C42 0.031(3) 0.022(3) 0.038(4) -0.001(2) -0.003(3) 0.005(2) loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Ag Ag -0.8971 1.1015 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 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 O7 Ag1 C25 114.96(18) . . ? O7 Ag1 C29 94.48(16) . 2_545 ? C25 Ag1 C29 136.5(2) . 2_545 ? O7 Ag1 C24 123.27(16) . . ? C25 Ag1 C24 30.52(18) . . ? C29 Ag1 C24 142.2(2) 2_545 . ? O7 Ag1 C28 123.79(15) . 2_545 ? C25 Ag1 C28 107.5(2) . 2_545 ? C29 Ag1 C28 31.28(17) 2_545 2_545 ? C24 Ag1 C28 112.15(19) . 2_545 ? O9 S1 O8 114.7(2) . . ? O9 S1 O7 115.4(2) . . ? O8 S1 O7 114.9(2) . . ? O9 S1 C34 104.0(2) . . ? O8 S1 C34 103.6(2) . . ? O7 S1 C34 101.7(2) . . ? C4 O1 C22 117.4(4) . . ? C5 O2 C23 119.3(4) . . ? C11 O3 C26 117.1(4) . . ? C12 O4 C27 115.4(3) . . ? C18 O5 C30 116.8(4) . . ? C19 O6 C42 118.8(4) . . ? S1 O7 Ag1 124.3(2) . . ? C21 C1 C2 111.3(4) . . ? C21 C1 H1A 109.4 . . ? C2 C1 H1A 109.4 . . ? C21 C1 H1B 109.4 . . ? C2 C1 H1B 109.4 . . ? H1A C1 H1B 108.0 . . ? C7 C2 C3 119.0(5) . . ? C7 C2 C1 123.7(4) . . ? C3 C2 C1 117.2(4) . . ? C4 C3 C2 121.2(5) . . ? C4 C3 H3 119.4 . . ? C2 C3 H3 119.4 . . ? C3 C4 O1 125.2(5) . . ? C3 C4 C5 119.8(5) . . ? O1 C4 C5 115.0(5) . . ? O2 C5 C6 126.2(5) . . ? O2 C5 C4 115.0(4) . . ? C6 C5 C4 118.8(5) . . ? C5 C6 C7 122.0(5) . . ? C5 C6 H6 119.0 . . ? C7 C6 H6 119.0 . . ? C2 C7 C6 119.2(4) . . ? C2 C7 C8 123.6(5) . . ? C6 C7 C8 117.3(4) . . ? C7 C8 C9 113.0(4) . . ? C7 C8 H8A 109.0 . . ? C9 C8 H8A 109.0 . . ? C7 C8 H8B 109.0 . . ? C9 C8 H8B 109.0 . . ? H8A C8 H8B 107.8 . . ? C10 C9 C14 119.3(5) . . ? C10 C9 C8 118.2(4) . . ? C14 C9 C8 122.5(4) . . ? C11 C10 C9 122.9(5) . . ? C11 C10 H10 118.6 . . ? C9 C10 H10 118.6 . . ? O3 C11 C10 126.0(4) . . ? O3 C11 C12 116.0(4) . . ? C10 C11 C12 118.0(5) . . ? C13 C12 O4 119.4(4) . . ? C13 C12 C11 119.6(5) . . ? O4 C12 C11 120.8(4) . . ? C12 C13 C14 122.6(5) . . ? C12 C13 H13 118.7 . . ? C14 C13 H13 118.7 . . ? C13 C14 C9 117.5(5) . . ? C13 C14 C15 118.7(4) . . ? C9 C14 C15 123.8(5) . . ? C14 C15 C16 114.7(4) . . ? C14 C15 H15A 108.6 . . ? C16 C15 H15A 108.6 . . ? C14 C15 H15B 108.6 . . ? C16 C15 H15B 108.6 . . ? H15A C15 H15B 107.6 . . ? C17 C16 C21 117.6(4) . . ? C17 C16 C15 118.7(4) . . ? C21 C16 C15 123.7(4) . . ? C18 C17 C16 123.5(5) . . ? C18 C17 H17 118.3 . . ? C16 C17 H17 118.3 . . ? C17 C18 O5 125.5(4) . . ? C17 C18 C19 118.7(4) . . ? O5 C18 C19 115.8(4) . . ? O6 C19 C20 124.8(5) . . ? O6 C19 C18 116.0(4) . . ? C20 C19 C18 119.2(4) . . ? C19 C20 C21 121.9(5) . . ? C19 C20 H20 119.0 . . ? C21 C20 H20 119.0 . . ? C16 C21 C20 119.0(4) . . ? C16 C21 C1 123.1(4) . . ? C20 C21 C1 117.9(4) . . ? O1 C22 H22A 109.5 . . ? O1 C22 H22B 109.5 . . ? H22A C22 H22B 109.5 . . ? O1 C22 H22C 109.5 . . ? H22A C22 H22C 109.5 . . ? H22B C22 H22C 109.5 . . ? O2 C23 C24 115.2(4) . . ? O2 C23 H23A 108.5 . . ? C24 C23 H23A 108.5 . . ? O2 C23 H23B 108.5 . . ? C24 C23 H23B 108.5 . . ? H23A C23 H23B 107.5 . . ? C25 C24 C23 125.3(6) . . ? C25 C24 Ag1 70.4(3) . . ? C23 C24 Ag1 103.5(3) . . ? C25 C24 H24 115.5 . . ? C23 C24 H24 115.5 . . ? Ag1 C24 H24 115.5 . . ? C24 C25 Ag1 79.1(4) . . ? C24 C25 H25A 120.0 . . ? Ag1 C25 H25A 97.9 . . ? C24 C25 H25B 120.0 . . ? Ag1 C25 H25B 92.9 . . ? H25A C25 H25B 120.0 . . ? O3 C26 H26A 109.5 . . ? O3 C26 H26B 109.5 . . ? H26A C26 H26B 109.5 . . ? O3 C26 H26C 109.5 . . ? H26A C26 H26C 109.5 . . ? H26B C26 H26C 109.5 . . ? O4 C27 C28 113.1(4) . . ? O4 C27 H27A 109.0 . . ? C28 C27 H27A 109.0 . . ? O4 C27 H27B 109.0 . . ? C28 C27 H27B 109.0 . . ? H27A C27 H27B 107.8 . . ? C29 C28 C27 124.9(5) . . ? C29 C28 Ag1 69.3(3) . 2 ? C27 C28 Ag1 110.2(3) . 2 ? C29 C28 H28 114.5 . . ? C27 C28 H28 114.5 . . ? Ag1 C28 H28 114.5 2 . ? C28 C29 Ag1 79.4(3) . 2 ? C28 C29 H29A 120.0 . . ? Ag1 C29 H29A 104.6 2 . ? C28 C29 H29B 120.0 . . ? Ag1 C29 H29B 86.2 2 . ? H29A C29 H29B 120.0 . . ? O5 C30 H30A 109.5 . . ? O5 C30 H30B 109.5 . . ? H30A C30 H30B 109.5 . . ? O5 C30 H30C 109.5 . . ? H30A C30 H30C 109.5 . . ? H30B C30 H30C 109.5 . . ? C33 C32 C42 130.8(8) . . ? C33 C32 H32 114.6 . . ? C42 C32 H32 114.6 . . ? C32 C33 H33A 120.0 . . ? C32 C33 H33B 120.0 . . ? H33A C33 H33B 120.0 . . ? F3 C34 F1 107.6(4) . . ? F3 C34 F2 108.0(4) . . ? F1 C34 F2 107.1(4) . . ? F3 C34 S1 111.9(4) . . ? F1 C34 S1 111.4(4) . . ? F2 C34 S1 110.6(4) . . ? O6 C42 C32 116.4(5) . . ? O6 C42 H42A 108.2 . . ? C32 C42 H42A 108.2 . . ? O6 C42 H42B 108.2 . . ? C32 C42 H42B 108.2 . . ? H42A C42 H42B 107.3 . . ? 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 O7 2.363(3) . ? Ag1 C25 2.385(5) . ? Ag1 C29 2.400(5) 2_545 ? Ag1 C24 2.487(5) . ? Ag1 C28 2.521(5) 2_545 ? S1 O9 1.426(4) . ? S1 O8 1.442(4) . ? S1 O7 1.448(4) . ? S1 C34 1.813(5) . ? F1 C34 1.333(6) . ? F2 C34 1.338(6) . ? F3 C34 1.317(6) . ? O1 C4 1.377(5) . ? O1 C22 1.411(6) . ? O2 C5 1.365(6) . ? O2 C23 1.407(6) . ? O3 C11 1.357(6) . ? O3 C26 1.428(6) . ? O4 C12 1.392(6) . ? O4 C27 1.430(6) . ? O5 C18 1.371(5) . ? O5 C30 1.414(6) . ? O6 C19 1.371(5) . ? O6 C42 1.400(6) . ? C1 C21 1.510(6) . ? C1 C2 1.518(6) . ? C1 H1A 0.9900 . ? C1 H1B 0.9900 . ? C2 C7 1.385(7) . ? C2 C3 1.408(7) . ? C3 C4 1.369(7) . ? C3 H3 0.9500 . ? C4 C5 1.402(7) . ? C5 C6 1.376(7) . ? C6 C7 1.392(7) . ? C6 H6 0.9500 . ? C7 C8 1.512(6) . ? C8 C9 1.520(7) . ? C8 H8A 0.9900 . ? C8 H8B 0.9900 . ? C9 C10 1.380(7) . ? C9 C14 1.402(6) . ? C10 C11 1.379(7) . ? C10 H10 0.9500 . ? C11 C12 1.395(7) . ? C12 C13 1.375(7) . ? C13 C14 1.393(7) . ? C13 H13 0.9500 . ? C14 C15 1.504(6) . ? C15 C16 1.528(6) . ? C15 H15A 0.9900 . ? C15 H15B 0.9900 . ? C16 C17 1.392(6) . ? C16 C21 1.394(7) . ? C17 C18 1.369(6) . ? C17 H17 0.9500 . ? C18 C19 1.384(7) . ? C19 C20 1.381(6) . ? C20 C21 1.395(6) . ? C20 H20 0.9500 . ? C22 H22A 0.9800 . ? C22 H22B 0.9800 . ? C22 H22C 0.9800 . ? C23 C24 1.467(7) . ? C23 H23A 0.9900 . ? C23 H23B 0.9900 . ? C24 C25 1.286(7) . ? C24 H24 1.0000 . ? C25 H25A 0.9500 . ? C25 H25B 0.9500 . ? C26 H26A 0.9800 . ? C26 H26B 0.9800 . ? C26 H26C 0.9800 . ? C27 C28 1.484(7) . ? C27 H27A 0.9900 . ? C27 H27B 0.9900 . ? C28 C29 1.332(7) . ? C28 Ag1 2.521(5) 2 ? C28 H28 1.0000 . ? C29 Ag1 2.400(5) 2 ? C29 H29A 0.9500 . ? C29 H29B 0.9500 . ? C30 H30A 0.9800 . ? C30 H30B 0.9800 . ? C30 H30C 0.9800 . ? C32 C33 1.203(9) . ? C32 C42 1.472(8) . ? C32 H32 0.9500 . ? C33 H33A 0.9500 . ? C33 H33B 0.9500 . ? C42 H42A 0.9900 . ? C42 H42B 0.9900 . ?