#------------------------------------------------------------------------------ #$Date: 2026-06-16 01:35:41 +0100 (Tue, 16 Jun 2026) $ #$Revision: 306571 $ #$URL: svn://www.crystallography.net/cod/cif/7/06/44/7064447.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_7064447 loop_ _publ_author_name 'Gorbachuk, Elena' 'Mikhaylov, Maxim' 'Tagiltsev, Kirill' 'Yudin, Vasily' 'Sukhikh, Taisiya' 'Sukhov, Aleksandr' 'Faizullin, Bulat' 'Shmelev, Artemiy' 'Nikiforov, Viktor' 'Sokolov, Maxim' 'Yakhvarov, Dmitry' _publ_section_title ; A highly intensive red luminescent benzotriazolate complex of {Mo6I8} with {Ag(tBuXPhos)} ; _journal_name_full 'New Journal of Chemistry' _journal_paper_doi 10.1039/D5NJ04454E _journal_year 2026 _chemical_formula_moiety 'C60 H90 Ag2 F6 O6 P2 S2' _chemical_formula_sum 'C60 H90 Ag2 F6 O6 P2 S2' _chemical_formula_weight 1363.11 _space_group_crystal_system monoclinic _space_group_IT_number 14 _space_group_name_Hall '-P 2yn' _space_group_name_H-M_alt 'P 1 21/n 1' _atom_sites_solution_hydrogens geom _atom_sites_solution_primary dual _audit_creation_date 2026-03-10 _audit_creation_method ; Olex2 1.5 (compiled 2025.07.13 svn.rb7424aed for OlexSys, GUI svn.r7314) ; _audit_update_record ; 2026-03-10 deposited with the CCDC. 2026-05-11 downloaded from the CCDC. ; _cell_angle_alpha 90 _cell_angle_beta 103.6375(5) _cell_angle_gamma 90 _cell_formula_units_Z 2 _cell_length_a 10.9171(2) _cell_length_b 20.4854(3) _cell_length_c 14.6193(3) _cell_measurement_reflns_used 9904 _cell_measurement_temperature 150(2) _cell_measurement_theta_max 29.44 _cell_measurement_theta_min 2.83 _cell_volume 3177.30(10) _computing_cell_refinement 'Bruker SAINT' _computing_data_collection 'Bruker APEX3' _computing_data_reduction 'Bruker SAINT' _computing_molecular_graphics 'Olex2 1.5 (Dolomanov et al., 2009)' _computing_publication_material 'Olex2 1.5 (Dolomanov et al., 2009)' _computing_structure_refinement 'SHELXL 2014/7 (Sheldrick, 2015)' _computing_structure_solution 'SHELXT (Sheldrick, 2015)' _diffrn_ambient_temperature 150(2) _diffrn_detector PIXEL _diffrn_detector_area_resol_mean 7.41 _diffrn_detector_type 'Bruker PHOTON III area detector' _diffrn_measured_fraction_theta_full 0.998 _diffrn_measured_fraction_theta_max 0.977 _diffrn_measurement_device 'three-circle diffractometer' _diffrn_measurement_device_type 'Bruker D8 Venture diffractometer' _diffrn_measurement_method '\w and \f scans' _diffrn_radiation_monochromator 'Incoatec HELIOS multilayer mirrors' _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0397 _diffrn_reflns_av_unetI/netI 0.0474 _diffrn_reflns_Laue_measured_fraction_full 0.998 _diffrn_reflns_Laue_measured_fraction_max 0.977 _diffrn_reflns_limit_h_max 15 _diffrn_reflns_limit_h_min -15 _diffrn_reflns_limit_k_max 28 _diffrn_reflns_limit_k_min -18 _diffrn_reflns_limit_l_max 18 _diffrn_reflns_limit_l_min -19 _diffrn_reflns_number 23275 _diffrn_reflns_point_group_measured_fraction_full 0.998 _diffrn_reflns_point_group_measured_fraction_max 0.977 _diffrn_reflns_theta_full 25.242 _diffrn_reflns_theta_max 29.580 _diffrn_reflns_theta_min 1.988 _diffrn_source 'Incoatec IuS3.0 microfocus X-ray tube' _diffrn_source_current 1.4 _diffrn_source_power 0.07 _diffrn_source_voltage 50.0 _exptl_absorpt_coefficient_mu 0.797 _exptl_absorpt_correction_T_max 0.7459 _exptl_absorpt_correction_T_min 0.6834 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0800 before and 0.0599 after correction. The Ratio of minimum to maximum transmission is 0.9162. The \l/2 correction factor is Not present. ; _exptl_crystal_colour colourless _exptl_crystal_colour_primary colourless _exptl_crystal_density_diffrn 1.425 _exptl_crystal_description prism _exptl_crystal_F_000 1416 _exptl_crystal_size_max 0.11 _exptl_crystal_size_mid 0.1 _exptl_crystal_size_min 0.08 _refine_diff_density_max 0.601 _refine_diff_density_min -0.319 _refine_diff_density_rms 0.078 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.036 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 381 _refine_ls_number_reflns 8702 _refine_ls_number_restraints 28 _refine_ls_restrained_S_all 1.036 _refine_ls_R_factor_all 0.0461 _refine_ls_R_factor_gt 0.0348 _refine_ls_shift/su_max 0.003 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.0268P)^2^+0.9037P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0707 _refine_ls_wR_factor_ref 0.0776 _reflns_Friedel_coverage 0.000 _reflns_number_gt 7093 _reflns_number_total 8702 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file d5nj04454e2.cif _cod_data_source_block gev17 _cod_database_code 7064447 _shelx_shelxl_version_number 2014/7 _shelx_space_group_comment ; The symmetry employed for this shelxl refinement is uniquely defined by the following loop, which should always be used as a source of symmetry information in preference to the above space-group names. They are only intended as comments. ; _shelx_estimated_absorpt_t_max 0.939 _shelx_estimated_absorpt_t_min 0.917 _olex2_refinement_description ; 1. Fixed Uiso At 1.2 times of: All C(H) groups, All C(H,H) groups At 1.5 times of: All C(H,H,H) groups 2. Restrained distances C23-C21 = C27A-C23 = C27-C23 = C23-C21A 1.52 with sigma of 0.02 3. Uiso/Uaniso restraints and constraints Uanis(C27A) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02 4. Rigid body (RIGU) restrains C21, C23, C27 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004 C23, C21A, C27A with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004 5. Others Sof(H23A)=Sof(C21A)=Sof(H21D)=Sof(H21E)=Sof(H21F)=Sof(C27A)=Sof(H27D)= Sof(H27E)=Sof(H27F)=1-FVAR(1) Sof(C21)=Sof(H21A)=Sof(H21B)=Sof(H21C)=Sof(H23)=Sof(C27)=Sof(H27A)=Sof(H27B)= Sof(H27C)=FVAR(1) 6.a Ternary CH refined with riding coordinates: C19(H19), C20(H20), C23(H23), C23(H23A) 6.b Me refined with riding coordinates: C21(H21A,H21B,H21C), C27(H27A,H27B,H27C), C21A(H21D,H21E,H21F), C27A(H27D, H27E,H27F) 6.c Aromatic/amide H refined with riding coordinates: C2(H2), C6(H6), C11(H11), C14(H14), C22(H22), C25(H25) 6.d Idealised Me refined as rotating group: C3(H3A,H3B,H3C), C5(H5A,H5B,H5C), C7(H7A,H7B,H7C), C8(H8A,H8B,H8C), C9(H9A, H9B,H9C), C12(H12A,H12B,H12C), C24(H24A,H24B,H24C), C26(H26A,H26B,H26C), C29(H29A,H29B,H29C), C30(H30A,H30B,H30C) ; _shelx_res_file ; gev17.res created by SHELXL-2014/7 TITL GEV17.res in P2(1)/n REM SHELXT solution in P2(1)/n REM R1 0.130, Rweak 0.007, Alpha 0.056, Orientation as input REM Formula found by SHELXT: C35 P3 Ag CELL 0.71073 10.9171 20.4854 14.6193 90 103.6375 90 ZERR 2 0.0002 0.0003 0.0003 0 0.0005 0 LATT 1 SYMM 0.5-X,0.5+Y,0.5-Z SFAC C H Ag F O P S UNIT 120 180 4 12 12 4 4 DFIX 1.52 C23 C21 C27A C23 C27 C23 C23 C21A RIGU C21 C23 C27 RIGU C23 C21A C27A ISOR 0.01 0.02 C27A L.S. 6 0 0 PLAN 12 SIZE 0.11 0.1 0.08 TEMP -123(2) CONF list 4 MORE -1 BOND $H fmap 2 53 acta OMIT -2 3 2 OMIT -1 0 1 OMIT -1 1 1 OMIT 0 1 1 OMIT 1 0 1 REM REM REM WGHT 0.026800 0.903700 FVAR 0.33663 0.89028 AG1 3 0.505681 0.595043 0.374585 11.00000 0.02923 0.01992 = 0.02361 0.00470 0.00511 0.00529 S1 7 0.697019 0.539267 0.572039 11.00000 0.02237 0.02017 = 0.02748 0.00232 0.00715 0.00077 P1 6 0.423891 0.698174 0.314121 11.00000 0.02285 0.01808 = 0.02026 0.00269 0.00311 0.00360 F1 4 0.917904 0.548767 0.532704 11.00000 0.03593 0.04472 = 0.07251 0.01818 0.03062 0.00410 F2 4 0.865217 0.450687 0.558113 11.00000 0.03926 0.03196 = 0.06563 0.00877 0.02017 0.01410 F3 4 0.924155 0.516726 0.673384 11.00000 0.02858 0.08813 = 0.04434 0.00255 -0.00491 -0.00082 O1 5 0.644267 0.530651 0.471936 11.00000 0.03477 0.03652 = 0.02812 0.00723 0.00224 0.01206 O2 5 0.709514 0.605633 0.603025 11.00000 0.04155 0.02496 = 0.06040 -0.00839 0.02074 -0.00389 O3 5 0.648719 0.494295 0.630182 11.00000 0.02666 0.03148 = 0.03484 0.00939 0.00815 -0.00284 C1 1 0.859512 0.512478 0.584531 11.00000 0.02559 0.03388 = 0.03568 0.00676 0.00935 0.00042 C2 1 0.486249 0.672206 0.047374 11.00000 0.02729 0.02983 = 0.02276 0.00332 0.00446 0.00043 AFIX 43 H2 2 0.513773 0.638781 0.011847 11.00000 -1.20000 AFIX 0 C3 1 0.205953 0.500962 0.119728 11.00000 0.03431 0.04423 = 0.04121 -0.00457 0.00884 -0.01528 AFIX 137 H3A 2 0.219131 0.455194 0.105043 11.00000 -1.50000 H3B 2 0.121314 0.514649 0.086035 11.00000 -1.50000 H3C 2 0.214423 0.505716 0.187638 11.00000 -1.50000 AFIX 0 C4 1 0.645219 0.580571 0.220854 11.00000 0.02559 0.02234 = 0.01821 -0.00345 0.00302 0.00138 C5 1 0.306101 0.528338 -0.013032 11.00000 0.03678 0.05290 = 0.02416 -0.00615 0.00210 -0.00313 AFIX 137 H5A 2 0.363668 0.558343 -0.034212 11.00000 -1.50000 H5B 2 0.220952 0.533455 -0.053001 11.00000 -1.50000 H5C 2 0.334589 0.483317 -0.017303 11.00000 -1.50000 AFIX 0 C6 1 0.685495 0.518053 0.251418 11.00000 0.03191 0.02607 = 0.02210 -0.00281 0.00107 0.00497 AFIX 43 H6 2 0.770792 0.511689 0.284085 11.00000 -1.20000 AFIX 0 C7 1 0.638889 0.774287 0.355784 11.00000 0.03541 0.03841 = 0.04104 -0.00763 0.00489 -0.00941 AFIX 137 H7A 2 0.683190 0.732310 0.363938 11.00000 -1.50000 H7B 2 0.691337 0.807435 0.394809 11.00000 -1.50000 H7C 2 0.622000 0.787408 0.289522 11.00000 -1.50000 AFIX 0 C8 1 0.191959 0.643064 0.255276 11.00000 0.02295 0.03541 = 0.03650 -0.00050 0.00501 0.00163 AFIX 137 H8A 2 0.199115 0.647085 0.189940 11.00000 -1.50000 H8B 2 0.102837 0.639965 0.256666 11.00000 -1.50000 H8C 2 0.236375 0.603710 0.283437 11.00000 -1.50000 AFIX 0 C9 1 0.449328 0.834373 0.378370 11.00000 0.05335 0.02219 = 0.04581 -0.00536 -0.00527 0.00793 AFIX 137 H9A 2 0.428699 0.848892 0.312645 11.00000 -1.50000 H9B 2 0.505944 0.866103 0.417124 11.00000 -1.50000 H9C 2 0.371760 0.830796 0.400765 11.00000 -1.50000 AFIX 0 C10 1 0.435637 0.708517 0.191239 11.00000 0.01948 0.02166 = 0.02084 0.00407 0.00123 -0.00072 C11 1 0.404619 0.769529 0.147937 11.00000 0.03151 0.02104 = 0.02892 0.00488 0.00234 0.00274 AFIX 43 H11 2 0.375547 0.803368 0.181924 11.00000 -1.20000 AFIX 0 C12 1 0.808884 0.633803 0.150487 11.00000 0.03589 0.04754 = 0.03869 -0.00201 0.00828 -0.01173 AFIX 137 H12A 2 0.854269 0.592420 0.151675 11.00000 -1.50000 H12B 2 0.868696 0.670155 0.157161 11.00000 -1.50000 H12C 2 0.746135 0.637870 0.090576 11.00000 -1.50000 AFIX 0 C13 1 0.605128 0.465087 0.235636 11.00000 0.04065 0.02071 = 0.02048 -0.00039 0.00570 0.00479 C14 1 0.456658 0.732751 0.006575 11.00000 0.03186 0.03598 = 0.02198 0.01010 0.00390 -0.00191 AFIX 43 H14 2 0.464660 0.740759 -0.055758 11.00000 -1.20000 AFIX 0 C15 1 0.436076 0.537084 0.152311 11.00000 0.02761 0.02414 = 0.01822 -0.00068 0.00675 -0.00273 C16 1 0.477078 0.658459 0.139095 11.00000 0.01899 0.02169 = 0.02046 0.00288 0.00046 -0.00214 C17 1 0.250544 0.703025 0.311108 11.00000 0.02277 0.02780 = 0.02921 0.00131 0.00599 0.00652 C18 1 0.514394 0.767598 0.385531 11.00000 0.03422 0.01910 = 0.02562 -0.00110 0.00298 0.00331 C19 1 0.304687 0.543796 0.089111 11.00000 0.02784 0.02803 = 0.02715 -0.00382 0.00531 -0.00457 AFIX 13 H19 2 0.278130 0.590346 0.091703 11.00000 -1.20000 AFIX 0 C20 1 0.742664 0.635307 0.231681 11.00000 0.02547 0.02579 = 0.02854 -0.00356 0.00047 0.00023 AFIX 13 H20 2 0.696569 0.677755 0.228254 11.00000 -1.20000 AFIX 0 PART 1 C21 1 0.576103 0.374953 0.343065 21.00000 0.03882 0.02493 = 0.03633 0.00394 0.00724 0.00097 AFIX 33 H21A 2 0.604332 0.331209 0.365834 21.00000 -1.50000 H21B 2 0.591655 0.405512 0.396128 21.00000 -1.50000 H21C 2 0.485730 0.373891 0.313362 21.00000 -1.50000 AFIX 0 PART 0 C22 1 0.482157 0.475519 0.184614 11.00000 0.03870 0.02098 = 0.02327 -0.00377 0.00884 -0.00437 AFIX 43 H22 2 0.426876 0.439138 0.171068 11.00000 -1.20000 AFIX 0 C23 1 0.647872 0.396895 0.272007 11.00000 0.04710 0.02126 = 0.03103 -0.00209 0.00692 0.00493 PART 1 AFIX 13 H23 2 0.626338 0.366246 0.217322 21.00000 -1.20000 AFIX 13 PART 2 H23A 2 0.741044 0.396846 0.278067 -21.00000 -1.20000 AFIX 0 PART 0 C24 1 0.545942 0.746796 0.489352 11.00000 0.05075 0.03427 = 0.02535 -0.00420 -0.00034 -0.00097 AFIX 137 H24A 2 0.467824 0.742271 0.510806 11.00000 -1.50000 H24B 2 0.599649 0.779947 0.527388 11.00000 -1.50000 H24C 2 0.590488 0.704895 0.496129 11.00000 -1.50000 AFIX 0 C25 1 0.415402 0.781473 0.057091 11.00000 0.03687 0.02852 = 0.02883 0.01219 0.00074 -0.00036 AFIX 43 H25 2 0.394409 0.823205 0.029498 11.00000 -1.20000 AFIX 0 C26 1 0.839932 0.633336 0.325706 11.00000 0.02809 0.03515 = 0.03772 -0.00738 -0.00573 0.00203 AFIX 137 H26A 2 0.796597 0.630505 0.377143 11.00000 -1.50000 H26B 2 0.891198 0.673110 0.332925 11.00000 -1.50000 H26C 2 0.894443 0.595129 0.327410 11.00000 -1.50000 AFIX 0 PART 1 C27 1 0.790265 0.391253 0.314517 21.00000 0.03853 0.03071 = 0.05056 0.00736 0.00569 0.01265 AFIX 33 H27A 2 0.836371 0.405552 0.268113 21.00000 -1.50000 H27B 2 0.813552 0.418868 0.370682 21.00000 -1.50000 H27C 2 0.811697 0.345740 0.331872 21.00000 -1.50000 AFIX 0 PART 0 C28 1 0.518651 0.591098 0.174659 11.00000 0.02434 0.02027 = 0.01714 0.00040 0.00429 0.00153 C29 1 0.179122 0.763163 0.264712 11.00000 0.02988 0.03480 = 0.04868 0.00659 0.00452 0.01274 AFIX 137 H29A 2 0.213872 0.802339 0.299885 11.00000 -1.50000 H29B 2 0.089715 0.758994 0.264771 11.00000 -1.50000 H29C 2 0.187988 0.766714 0.199733 11.00000 -1.50000 AFIX 0 C30 1 0.235664 0.696881 0.412237 11.00000 0.03337 0.05151 = 0.03507 0.00162 0.01395 0.00777 AFIX 137 H30A 2 0.285999 0.659985 0.443153 11.00000 -1.50000 H30B 2 0.146739 0.689577 0.411556 11.00000 -1.50000 H30C 2 0.264726 0.737146 0.446773 11.00000 -1.50000 AFIX 0 PART 2 C21A 1 0.599699 0.345002 0.203467 -21.00000 0.04322 0.01868 = 0.03844 -0.00218 0.00913 0.01595 AFIX 33 H21D 2 0.616280 0.356506 0.142442 -21.00000 -1.50000 H21E 2 0.642010 0.303780 0.225558 -21.00000 -1.50000 H21F 2 0.508700 0.340134 0.196722 -21.00000 -1.50000 AFIX 0 C27A 1 0.632983 0.389975 0.372180 -21.00000 0.10589 0.05720 = 0.05049 0.00001 0.02529 0.01025 AFIX 33 H27D 2 0.669508 0.428185 0.409014 -21.00000 -1.50000 H27E 2 0.543258 0.386813 0.371686 -21.00000 -1.50000 H27F 2 0.676568 0.350459 0.400522 -21.00000 -1.50000 AFIX 0 HKLF 4 REM GEV17.res in P2(1)/n REM R1 = 0.0348 for 7093 Fo > 4sig(Fo) and 0.0461 for all 8702 data REM 381 parameters refined using 28 restraints END WGHT 0.0268 0.9036 REM Highest difference peak 0.601, deepest hole -0.319, 1-sigma level 0.078 Q1 1 0.5656 0.3877 0.2769 11.00000 0.05 0.60 Q2 1 0.5317 0.4620 0.2425 11.00000 0.05 0.54 Q3 1 0.6261 0.4994 0.2588 11.00000 0.05 0.42 Q4 1 0.4139 0.7391 0.1669 11.00000 0.05 0.38 Q5 1 0.7175 0.3857 0.3590 11.00000 0.05 0.34 Q6 1 0.2036 0.7212 0.2827 11.00000 0.05 0.34 Q7 1 0.4779 0.7960 0.3717 11.00000 0.05 0.33 Q8 1 0.4642 0.6749 0.1708 11.00000 0.05 0.33 Q9 1 0.4445 0.5982 0.4146 11.00000 0.05 0.32 Q10 1 0.4683 0.7390 0.3526 11.00000 0.05 0.32 Q11 1 0.4958 0.6217 0.1621 11.00000 0.05 0.32 Q12 1 0.3181 0.6986 0.3204 11.00000 0.05 0.32 ; _shelx_res_checksum 51816 _olex2_submission_special_instructions 'No special instructions were received' loop_ _space_group_symop_operation_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_site_symmetry_order _atom_site_calc_flag _atom_site_refinement_flags_posn _atom_site_refinement_flags_adp _atom_site_refinement_flags_occupancy _atom_site_disorder_assembly _atom_site_disorder_group Ag1 Ag 0.50568(2) 0.59504(2) 0.37459(2) 0.02444(5) Uani 1 1 d . . . . . S1 S 0.69702(5) 0.53927(2) 0.57204(4) 0.02313(11) Uani 1 1 d . . . . . P1 P 0.42389(5) 0.69817(2) 0.31412(4) 0.02072(11) Uani 1 1 d . . . . . F1 F 0.91790(13) 0.54877(7) 0.53270(12) 0.0481(4) Uani 1 1 d . . . . . F2 F 0.86522(13) 0.45069(7) 0.55811(11) 0.0443(4) Uani 1 1 d . . . . . F3 F 0.92416(13) 0.51673(9) 0.67338(11) 0.0559(4) Uani 1 1 d . . . . . O1 O 0.64427(15) 0.53065(8) 0.47194(11) 0.0340(4) Uani 1 1 d . . . . . O2 O 0.70951(16) 0.60563(7) 0.60303(14) 0.0409(4) Uani 1 1 d . . . . . O3 O 0.64872(14) 0.49429(7) 0.63018(11) 0.0308(3) Uani 1 1 d . . . . . C1 C 0.8595(2) 0.51248(11) 0.58453(17) 0.0314(5) Uani 1 1 d . . . . . C2 C 0.4862(2) 0.67221(10) 0.04737(15) 0.0269(4) Uani 1 1 d . . . . . H2 H 0.5138 0.6388 0.0118 0.032 Uiso 1 1 calc R U . . . C3 C 0.2060(2) 0.50096(12) 0.11973(18) 0.0399(6) Uani 1 1 d . . . . . H3A H 0.2191 0.4552 0.1050 0.060 Uiso 1 1 calc R U . . . H3B H 0.1213 0.5146 0.0860 0.060 Uiso 1 1 calc R U . . . H3C H 0.2144 0.5057 0.1876 0.060 Uiso 1 1 calc R U . . . C4 C 0.64522(19) 0.58057(9) 0.22085(14) 0.0224(4) Uani 1 1 d . . . . . C5 C 0.3061(2) 0.52834(13) -0.01303(16) 0.0388(6) Uani 1 1 d . . . . . H5A H 0.3637 0.5583 -0.0342 0.058 Uiso 1 1 calc R U . . . H5B H 0.2210 0.5335 -0.0530 0.058 Uiso 1 1 calc R U . . . H5C H 0.3346 0.4833 -0.0173 0.058 Uiso 1 1 calc R U . . . C6 C 0.6855(2) 0.51805(10) 0.25142(14) 0.0276(4) Uani 1 1 d . . . . . H6 H 0.7708 0.5117 0.2841 0.033 Uiso 1 1 calc R U . . . C7 C 0.6389(2) 0.77429(12) 0.35578(18) 0.0390(6) Uani 1 1 d . . . . . H7A H 0.6832 0.7323 0.3639 0.058 Uiso 1 1 calc R U . . . H7B H 0.6913 0.8074 0.3948 0.058 Uiso 1 1 calc R U . . . H7C H 0.6220 0.7874 0.2895 0.058 Uiso 1 1 calc R U . . . C8 C 0.1920(2) 0.64306(11) 0.25528(16) 0.0319(5) Uani 1 1 d . . . . . H8A H 0.1991 0.6471 0.1899 0.048 Uiso 1 1 calc R U . . . H8B H 0.1028 0.6400 0.2567 0.048 Uiso 1 1 calc R U . . . H8C H 0.2364 0.6037 0.2834 0.048 Uiso 1 1 calc R U . . . C9 C 0.4493(3) 0.83437(11) 0.37837(19) 0.0433(6) Uani 1 1 d . . . . . H9A H 0.4287 0.8489 0.3126 0.065 Uiso 1 1 calc R U . . . H9B H 0.5059 0.8661 0.4171 0.065 Uiso 1 1 calc R U . . . H9C H 0.3718 0.8308 0.4008 0.065 Uiso 1 1 calc R U . . . C10 C 0.43564(18) 0.70852(9) 0.19124(14) 0.0212(4) Uani 1 1 d . . . . . C11 C 0.4046(2) 0.76953(10) 0.14794(15) 0.0280(5) Uani 1 1 d . . . . . H11 H 0.3755 0.8034 0.1819 0.034 Uiso 1 1 calc R U . . . C12 C 0.8089(2) 0.63380(13) 0.15049(18) 0.0408(6) Uani 1 1 d . . . . . H12A H 0.8543 0.5924 0.1517 0.061 Uiso 1 1 calc R U . . . H12B H 0.8687 0.6702 0.1572 0.061 Uiso 1 1 calc R U . . . H12C H 0.7461 0.6379 0.0906 0.061 Uiso 1 1 calc R U . . . C13 C 0.6051(2) 0.46509(10) 0.23564(15) 0.0275(5) Uani 1 1 d . . . . . C14 C 0.4567(2) 0.73275(11) 0.00658(15) 0.0303(5) Uani 1 1 d . . . . . H14 H 0.4647 0.7408 -0.0558 0.036 Uiso 1 1 calc R U . . . C15 C 0.43608(19) 0.53708(9) 0.15231(14) 0.0231(4) Uani 1 1 d . . . . . C16 C 0.47708(18) 0.65846(9) 0.13910(14) 0.0211(4) Uani 1 1 d . . . . . C17 C 0.2505(2) 0.70303(10) 0.31111(15) 0.0266(4) Uani 1 1 d . . . . . C18 C 0.5144(2) 0.76760(10) 0.38553(15) 0.0270(4) Uani 1 1 d . . . . . C19 C 0.3047(2) 0.54380(10) 0.08911(15) 0.0279(4) Uani 1 1 d . . . . . H19 H 0.2781 0.5903 0.0917 0.033 Uiso 1 1 calc R U . . . C20 C 0.7427(2) 0.63531(10) 0.23168(15) 0.0276(4) Uani 1 1 d . . . . . H20 H 0.6966 0.6778 0.2283 0.033 Uiso 1 1 calc R U . . . C21 C 0.5761(3) 0.37495(14) 0.3431(2) 0.0336(7) Uani 0.890(5) 1 d D U P A 1 H21A H 0.6043 0.3312 0.3658 0.050 Uiso 0.890(5) 1 calc R U P A 1 H21B H 0.5917 0.4055 0.3961 0.050 Uiso 0.890(5) 1 calc R U P A 1 H21C H 0.4857 0.3739 0.3134 0.050 Uiso 0.890(5) 1 calc R U P A 1 C22 C 0.4822(2) 0.47552(10) 0.18461(15) 0.0274(4) Uani 1 1 d . . . . . H22 H 0.4269 0.4391 0.1711 0.033 Uiso 1 1 calc R U . . . C23 C 0.6479(2) 0.39690(10) 0.27201(17) 0.0335(5) Uani 1 1 d D U . . . H23 H 0.6263 0.3662 0.2173 0.040 Uiso 0.890(5) 1 calc R U P A 1 H23A H 0.7410 0.3968 0.2781 0.040 Uiso 0.110(5) 1 calc R U P A 2 C24 C 0.5459(3) 0.74680(12) 0.48935(16) 0.0383(6) Uani 1 1 d . . . . . H24A H 0.4678 0.7423 0.5108 0.058 Uiso 1 1 calc R U . . . H24B H 0.5996 0.7799 0.5274 0.058 Uiso 1 1 calc R U . . . H24C H 0.5905 0.7049 0.4961 0.058 Uiso 1 1 calc R U . . . C25 C 0.4154(2) 0.78147(11) 0.05709(16) 0.0326(5) Uani 1 1 d . . . . . H25 H 0.3944 0.8232 0.0295 0.039 Uiso 1 1 calc R U . . . C26 C 0.8399(2) 0.63334(12) 0.32571(17) 0.0359(5) Uani 1 1 d . . . . . H26A H 0.7966 0.6305 0.3771 0.054 Uiso 1 1 calc R U . . . H26B H 0.8912 0.6731 0.3329 0.054 Uiso 1 1 calc R U . . . H26C H 0.8944 0.5951 0.3274 0.054 Uiso 1 1 calc R U . . . C27 C 0.7903(3) 0.39125(13) 0.3145(2) 0.0407(8) Uani 0.890(5) 1 d D U P A 1 H27A H 0.8364 0.4056 0.2681 0.061 Uiso 0.890(5) 1 calc R U P A 1 H27B H 0.8136 0.4189 0.3707 0.061 Uiso 0.890(5) 1 calc R U P A 1 H27C H 0.8117 0.3457 0.3319 0.061 Uiso 0.890(5) 1 calc R U P A 1 C28 C 0.51865(19) 0.59110(9) 0.17466(14) 0.0207(4) Uani 1 1 d . . . . . C29 C 0.1791(2) 0.76316(11) 0.26471(18) 0.0386(6) Uani 1 1 d . . . . . H29A H 0.2139 0.8023 0.2999 0.058 Uiso 1 1 calc R U . . . H29B H 0.0897 0.7590 0.2648 0.058 Uiso 1 1 calc R U . . . H29C H 0.1880 0.7667 0.1997 0.058 Uiso 1 1 calc R U . . . C30 C 0.2357(2) 0.69688(13) 0.41224(17) 0.0390(6) Uani 1 1 d . . . . . H30A H 0.2860 0.6600 0.4432 0.059 Uiso 1 1 calc R U . . . H30B H 0.1467 0.6896 0.4116 0.059 Uiso 1 1 calc R U . . . H30C H 0.2647 0.7371 0.4468 0.059 Uiso 1 1 calc R U . . . C21A C 0.600(2) 0.3450(8) 0.2035(13) 0.034(5) Uani 0.110(5) 1 d D U P A 2 H21D H 0.6163 0.3565 0.1424 0.050 Uiso 0.110(5) 1 calc R U P A 2 H21E H 0.6420 0.3038 0.2256 0.050 Uiso 0.110(5) 1 calc R U P A 2 H21F H 0.5087 0.3401 0.1967 0.050 Uiso 0.110(5) 1 calc R U P A 2 C27A C 0.633(4) 0.3900(18) 0.3722(16) 0.070(8) Uani 0.110(5) 1 d D U P A 2 H27D H 0.6695 0.4282 0.4090 0.105 Uiso 0.110(5) 1 calc R U P A 2 H27E H 0.5433 0.3868 0.3717 0.105 Uiso 0.110(5) 1 calc R U P A 2 H27F H 0.6766 0.3505 0.4005 0.105 Uiso 0.110(5) 1 calc R U P A 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 0.02923(9) 0.01992(7) 0.02361(9) 0.00470(6) 0.00511(6) 0.00529(6) S1 0.0224(2) 0.0202(2) 0.0275(3) 0.00232(19) 0.0071(2) 0.00077(19) P1 0.0228(3) 0.0181(2) 0.0203(2) 0.00269(19) 0.0031(2) 0.00360(19) F1 0.0359(8) 0.0447(8) 0.0725(11) 0.0182(8) 0.0306(8) 0.0041(6) F2 0.0393(8) 0.0320(7) 0.0656(10) 0.0088(7) 0.0202(7) 0.0141(6) F3 0.0286(8) 0.0881(13) 0.0443(9) 0.0026(9) -0.0049(7) -0.0008(8) O1 0.0348(9) 0.0365(8) 0.0281(8) 0.0072(7) 0.0022(7) 0.0121(7) O2 0.0415(10) 0.0250(7) 0.0604(12) -0.0084(8) 0.0207(9) -0.0039(7) O3 0.0267(8) 0.0315(8) 0.0348(9) 0.0094(7) 0.0082(7) -0.0028(6) C1 0.0256(11) 0.0339(11) 0.0357(12) 0.0068(10) 0.0093(10) 0.0004(9) C2 0.0273(11) 0.0298(10) 0.0228(10) 0.0033(8) 0.0045(9) 0.0004(9) C3 0.0343(13) 0.0442(13) 0.0412(14) -0.0046(11) 0.0088(11) -0.0153(11) C4 0.0256(10) 0.0223(9) 0.0182(9) -0.0034(7) 0.0030(8) 0.0014(8) C5 0.0368(13) 0.0529(15) 0.0242(12) -0.0062(11) 0.0021(10) -0.0031(11) C6 0.0319(11) 0.0261(10) 0.0221(10) -0.0028(8) 0.0011(9) 0.0050(9) C7 0.0354(13) 0.0384(12) 0.0410(14) -0.0076(11) 0.0049(11) -0.0094(11) C8 0.0229(11) 0.0354(11) 0.0365(13) -0.0005(10) 0.0050(9) 0.0016(9) C9 0.0534(16) 0.0222(10) 0.0458(15) -0.0054(10) -0.0053(12) 0.0079(11) C10 0.0195(9) 0.0217(9) 0.0208(10) 0.0041(8) 0.0012(8) -0.0007(8) C11 0.0315(11) 0.0210(9) 0.0289(11) 0.0049(8) 0.0023(9) 0.0027(8) C12 0.0359(13) 0.0475(14) 0.0387(14) -0.0020(11) 0.0083(11) -0.0117(11) C13 0.0407(13) 0.0207(9) 0.0205(10) -0.0004(8) 0.0057(9) 0.0048(9) C14 0.0319(12) 0.0360(11) 0.0220(10) 0.0101(9) 0.0039(9) -0.0019(9) C15 0.0276(11) 0.0241(9) 0.0182(9) -0.0007(8) 0.0068(8) -0.0027(8) C16 0.0190(9) 0.0217(9) 0.0205(10) 0.0029(7) 0.0005(8) -0.0021(7) C17 0.0228(10) 0.0278(10) 0.0292(11) 0.0013(9) 0.0060(9) 0.0065(8) C18 0.0342(12) 0.0191(9) 0.0256(11) -0.0011(8) 0.0030(9) 0.0033(8) C19 0.0278(11) 0.0280(10) 0.0271(11) -0.0038(9) 0.0053(9) -0.0046(9) C20 0.0255(11) 0.0258(9) 0.0285(11) -0.0036(8) 0.0005(9) 0.0002(8) C21 0.0388(16) 0.0249(12) 0.0363(15) 0.0039(11) 0.0072(13) 0.0010(12) C22 0.0387(12) 0.0210(9) 0.0233(10) -0.0038(8) 0.0088(9) -0.0044(9) C23 0.0471(14) 0.0213(9) 0.0310(12) -0.0021(9) 0.0069(10) 0.0049(9) C24 0.0508(15) 0.0343(11) 0.0253(12) -0.0042(10) -0.0003(11) -0.0010(11) C25 0.0369(13) 0.0285(10) 0.0288(11) 0.0122(9) 0.0007(10) -0.0004(10) C26 0.0281(12) 0.0352(12) 0.0377(13) -0.0074(10) -0.0057(10) 0.0020(10) C27 0.0385(16) 0.0307(13) 0.0506(18) 0.0074(12) 0.0057(13) 0.0126(11) C28 0.0243(10) 0.0203(8) 0.0171(9) 0.0004(7) 0.0043(8) 0.0015(8) C29 0.0299(12) 0.0348(12) 0.0487(15) 0.0066(11) 0.0045(11) 0.0127(10) C30 0.0334(13) 0.0515(14) 0.0351(13) 0.0016(11) 0.0139(11) 0.0078(11) C21A 0.043(11) 0.019(7) 0.038(8) -0.002(6) 0.009(7) 0.016(7) C27A 0.106(19) 0.057(14) 0.050(7) 0.000(7) 0.025(8) 0.010(13) 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' 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' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag P1 Ag1 O3 116.86(4) . 3_666 ? O1 Ag1 P1 153.43(4) . . ? O1 Ag1 O3 86.34(6) . 3_666 ? O1 S1 C1 102.10(10) . . ? O2 S1 O1 114.88(10) . . ? O2 S1 O3 116.34(10) . . ? O2 S1 C1 103.68(11) . . ? O3 S1 O1 113.90(10) . . ? O3 S1 C1 103.41(10) . . ? C10 P1 Ag1 110.96(6) . . ? C10 P1 C17 105.74(9) . . ? C10 P1 C18 107.65(9) . . ? C17 P1 Ag1 110.00(7) . . ? C17 P1 C18 111.28(10) . . ? C18 P1 Ag1 111.08(7) . . ? S1 O1 Ag1 128.00(9) . . ? S1 O3 Ag1 143.11(10) . 3_666 ? F1 C1 S1 111.16(15) . . ? F1 C1 F2 107.81(19) . . ? F2 C1 S1 111.62(15) . . ? F3 C1 S1 111.00(16) . . ? F3 C1 F1 107.82(19) . . ? F3 C1 F2 107.24(19) . . ? C14 C2 H2 118.9 . . ? C14 C2 C16 122.2(2) . . ? C16 C2 H2 118.9 . . ? H3A C3 H3B 109.5 . . ? H3A C3 H3C 109.5 . . ? H3B C3 H3C 109.5 . . ? C19 C3 H3A 109.5 . . ? C19 C3 H3B 109.5 . . ? C19 C3 H3C 109.5 . . ? C6 C4 C20 118.82(18) . . ? C6 C4 C28 119.73(18) . . ? C28 C4 C20 121.28(17) . . ? H5A C5 H5B 109.5 . . ? H5A C5 H5C 109.5 . . ? H5B C5 H5C 109.5 . . ? C19 C5 H5A 109.5 . . ? C19 C5 H5B 109.5 . . ? C19 C5 H5C 109.5 . . ? C4 C6 H6 119.0 . . ? C13 C6 C4 121.9(2) . . ? C13 C6 H6 119.0 . . ? H7A C7 H7B 109.5 . . ? H7A C7 H7C 109.5 . . ? H7B C7 H7C 109.5 . . ? C18 C7 H7A 109.5 . . ? C18 C7 H7B 109.5 . . ? C18 C7 H7C 109.5 . . ? H8A C8 H8B 109.5 . . ? H8A C8 H8C 109.5 . . ? H8B C8 H8C 109.5 . . ? C17 C8 H8A 109.5 . . ? C17 C8 H8B 109.5 . . ? C17 C8 H8C 109.5 . . ? H9A C9 H9B 109.5 . . ? H9A C9 H9C 109.5 . . ? H9B C9 H9C 109.5 . . ? C18 C9 H9A 109.5 . . ? C18 C9 H9B 109.5 . . ? C18 C9 H9C 109.5 . . ? C11 C10 P1 118.45(16) . . ? C11 C10 C16 118.40(18) . . ? C16 C10 P1 123.14(14) . . ? C10 C11 H11 119.2 . . ? C25 C11 C10 121.6(2) . . ? C25 C11 H11 119.2 . . ? H12A C12 H12B 109.5 . . ? H12A C12 H12C 109.5 . . ? H12B C12 H12C 109.5 . . ? C20 C12 H12A 109.5 . . ? C20 C12 H12B 109.5 . . ? C20 C12 H12C 109.5 . . ? C6 C13 C22 117.67(19) . . ? C6 C13 C23 122.0(2) . . ? C22 C13 C23 120.29(19) . . ? C2 C14 H14 120.3 . . ? C25 C14 C2 119.4(2) . . ? C25 C14 H14 120.3 . . ? C22 C15 C19 120.02(18) . . ? C22 C15 C28 117.92(19) . . ? C28 C15 C19 121.90(18) . . ? C2 C16 C10 118.41(18) . . ? C2 C16 C28 115.60(18) . . ? C10 C16 C28 125.93(17) . . ? C8 C17 P1 105.15(14) . . ? C8 C17 C30 108.87(19) . . ? C29 C17 P1 117.20(16) . . ? C29 C17 C8 107.77(18) . . ? C29 C17 C30 109.62(19) . . ? C30 C17 P1 107.92(15) . . ? C7 C18 P1 107.06(14) . . ? C7 C18 C9 109.23(19) . . ? C7 C18 C24 107.40(19) . . ? C9 C18 P1 117.27(16) . . ? C9 C18 C24 107.90(19) . . ? C24 C18 P1 107.59(14) . . ? C3 C19 H19 107.7 . . ? C5 C19 C3 109.60(19) . . ? C5 C19 H19 107.7 . . ? C15 C19 C3 113.46(18) . . ? C15 C19 C5 110.47(18) . . ? C15 C19 H19 107.7 . . ? C4 C20 C12 110.48(17) . . ? C4 C20 H20 107.6 . . ? C12 C20 H20 107.6 . . ? C26 C20 C4 113.16(18) . . ? C26 C20 C12 110.04(19) . . ? C26 C20 H20 107.6 . . ? H21A C21 H21B 109.5 . . ? H21A C21 H21C 109.5 . . ? H21B C21 H21C 109.5 . . ? C23 C21 H21A 109.5 . . ? C23 C21 H21B 109.5 . . ? C23 C21 H21C 109.5 . . ? C13 C22 C15 123.03(19) . . ? C13 C22 H22 118.5 . . ? C15 C22 H22 118.5 . . ? C13 C23 H23 107.5 . . ? C13 C23 H23A 104.6 . . ? C13 C23 C27 114.0(2) . . ? C21 C23 C13 110.3(2) . . ? C21 C23 H23 107.5 . . ? C21 C23 C27 109.8(2) . . ? C27 C23 H23 107.5 . . ? C21A C23 C13 113.1(8) . . ? C21A C23 H23A 104.6 . . ? C21A C23 C27A 119.2(18) . . ? C27A C23 C13 109.1(14) . . ? C27A C23 H23A 104.6 . . ? C18 C24 H24A 109.5 . . ? C18 C24 H24B 109.5 . . ? C18 C24 H24C 109.5 . . ? H24A C24 H24B 109.5 . . ? H24A C24 H24C 109.5 . . ? H24B C24 H24C 109.5 . . ? C11 C25 H25 120.0 . . ? C14 C25 C11 119.9(2) . . ? C14 C25 H25 120.0 . . ? C20 C26 H26A 109.5 . . ? C20 C26 H26B 109.5 . . ? C20 C26 H26C 109.5 . . ? H26A C26 H26B 109.5 . . ? H26A C26 H26C 109.5 . . ? H26B C26 H26C 109.5 . . ? C23 C27 H27A 109.5 . . ? C23 C27 H27B 109.5 . . ? C23 C27 H27C 109.5 . . ? H27A C27 H27B 109.5 . . ? H27A C27 H27C 109.5 . . ? H27B C27 H27C 109.5 . . ? C4 C28 C15 119.45(17) . . ? C4 C28 C16 119.27(17) . . ? C15 C28 C16 120.84(17) . . ? C17 C29 H29A 109.5 . . ? C17 C29 H29B 109.5 . . ? C17 C29 H29C 109.5 . . ? H29A C29 H29B 109.5 . . ? H29A C29 H29C 109.5 . . ? H29B C29 H29C 109.5 . . ? C17 C30 H30A 109.5 . . ? C17 C30 H30B 109.5 . . ? C17 C30 H30C 109.5 . . ? H30A C30 H30B 109.5 . . ? H30A C30 H30C 109.5 . . ? H30B C30 H30C 109.5 . . ? C23 C21A H21D 109.5 . . ? C23 C21A H21E 109.5 . . ? C23 C21A H21F 109.5 . . ? H21D C21A H21E 109.5 . . ? H21D C21A H21F 109.5 . . ? H21E C21A H21F 109.5 . . ? C23 C27A H27D 109.5 . . ? C23 C27A H27E 109.5 . . ? C23 C27A H27F 109.5 . . ? H27D C27A H27E 109.5 . . ? H27D C27A H27F 109.5 . . ? H27E C27A H27F 109.5 . . ? loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Ag1 P1 2.3812(5) . ? Ag1 O1 2.2448(14) . ? Ag1 O3 2.4779(14) 3_666 ? S1 O1 1.4516(16) . ? S1 O2 1.4293(16) . ? S1 O3 1.4355(15) . ? S1 C1 1.824(2) . ? P1 C10 1.843(2) . ? P1 C17 1.885(2) . ? P1 C18 1.898(2) . ? F1 C1 1.327(3) . ? F2 C1 1.329(3) . ? F3 C1 1.327(3) . ? O3 Ag1 2.4780(14) 3_666 ? C2 H2 0.9500 . ? C2 C14 1.381(3) . ? C2 C16 1.397(3) . ? C3 H3A 0.9800 . ? C3 H3B 0.9800 . ? C3 H3C 0.9800 . ? C3 C19 1.536(3) . ? C4 C6 1.393(3) . ? C4 C20 1.528(3) . ? C4 C28 1.404(3) . ? C5 H5A 0.9800 . ? C5 H5B 0.9800 . ? C5 H5C 0.9800 . ? C5 C19 1.530(3) . ? C6 H6 0.9500 . ? C6 C13 1.380(3) . ? C7 H7A 0.9800 . ? C7 H7B 0.9800 . ? C7 H7C 0.9800 . ? C7 C18 1.528(3) . ? C8 H8A 0.9800 . ? C8 H8B 0.9800 . ? C8 H8C 0.9800 . ? C8 C17 1.529(3) . ? C9 H9A 0.9800 . ? C9 H9B 0.9800 . ? C9 H9C 0.9800 . ? C9 C18 1.534(3) . ? C10 C11 1.406(3) . ? C10 C16 1.414(3) . ? C11 H11 0.9500 . ? C11 C25 1.382(3) . ? C12 H12A 0.9800 . ? C12 H12B 0.9800 . ? C12 H12C 0.9800 . ? C12 C20 1.529(3) . ? C13 C22 1.390(3) . ? C13 C23 1.528(3) . ? C14 H14 0.9500 . ? C14 C25 1.379(3) . ? C15 C19 1.518(3) . ? C15 C22 1.398(3) . ? C15 C28 1.416(3) . ? C16 C28 1.506(3) . ? C17 C29 1.529(3) . ? C17 C30 1.530(3) . ? C18 C24 1.535(3) . ? C19 H19 1.0000 . ? C20 H20 1.0000 . ? C20 C26 1.527(3) . ? C21 H21A 0.9800 . ? C21 H21B 0.9800 . ? C21 H21C 0.9800 . ? C21 C23 1.510(4) . ? C22 H22 0.9500 . ? C23 H23 1.0000 . ? C23 H23A 1.0000 . ? C23 C27 1.536(4) . ? C23 C21A 1.470(14) . ? C23 C27A 1.518(18) . ? C24 H24A 0.9800 . ? C24 H24B 0.9800 . ? C24 H24C 0.9800 . ? C25 H25 0.9500 . ? C26 H26A 0.9800 . ? C26 H26B 0.9800 . ? C26 H26C 0.9800 . ? C27 H27A 0.9800 . ? C27 H27B 0.9800 . ? C27 H27C 0.9800 . ? C29 H29A 0.9800 . ? C29 H29B 0.9800 . ? C29 H29C 0.9800 . ? C30 H30A 0.9800 . ? C30 H30B 0.9800 . ? C30 H30C 0.9800 . ? C21A H21D 0.9800 . ? C21A H21E 0.9800 . ? C21A H21F 0.9800 . ? C27A H27D 0.9800 . ? C27A H27E 0.9800 . ? C27A H27F 0.9800 . ? loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag Ag1 P1 C10 C11 -173.02(14) . . . . ? Ag1 P1 C10 C16 5.51(18) . . . . ? Ag1 P1 C17 C8 -54.17(15) . . . . ? Ag1 P1 C17 C29 -173.82(15) . . . . ? Ag1 P1 C17 C30 61.91(16) . . . . ? Ag1 P1 C18 C7 76.97(15) . . . . ? Ag1 P1 C18 C9 -159.95(16) . . . . ? Ag1 P1 C18 C24 -38.21(17) . . . . ? P1 C10 C11 C25 177.74(17) . . . . ? P1 C10 C16 C2 -177.98(15) . . . . ? P1 C10 C16 C28 -0.9(3) . . . . ? O1 S1 O3 Ag1 -3.67(19) . . . 3_666 ? O1 S1 C1 F1 60.18(18) . . . . ? O1 S1 C1 F2 -60.23(17) . . . . ? O1 S1 C1 F3 -179.81(16) . . . . ? O2 S1 O1 Ag1 -30.29(16) . . . . ? O2 S1 O3 Ag1 133.46(15) . . . 3_666 ? O2 S1 C1 F1 -59.49(19) . . . . ? O2 S1 C1 F2 -179.90(16) . . . . ? O2 S1 C1 F3 60.52(18) . . . . ? O3 S1 O1 Ag1 107.48(12) . . . . ? O3 S1 C1 F1 178.68(16) . . . . ? O3 S1 C1 F2 58.26(18) . . . . ? O3 S1 C1 F3 -61.32(18) . . . . ? C1 S1 O1 Ag1 -141.76(12) . . . . ? C1 S1 O3 Ag1 -113.63(16) . . . 3_666 ? C2 C14 C25 C11 0.3(3) . . . . ? C2 C16 C28 C4 89.7(2) . . . . ? C2 C16 C28 C15 -82.6(2) . . . . ? C4 C6 C13 C22 2.3(3) . . . . ? C4 C6 C13 C23 -177.9(2) . . . . ? C6 C4 C20 C12 82.3(2) . . . . ? C6 C4 C20 C26 -41.6(3) . . . . ? C6 C4 C28 C15 -5.6(3) . . . . ? C6 C4 C28 C16 -178.01(18) . . . . ? C6 C13 C22 C15 -2.5(3) . . . . ? C6 C13 C23 C21 116.0(3) . . . . ? C6 C13 C23 C27 -8.1(3) . . . . ? C6 C13 C23 C21A -138.6(10) . . . . ? C6 C13 C23 C27A 86.2(19) . . . . ? C10 P1 C17 C8 65.69(16) . . . . ? C10 P1 C17 C29 -53.95(19) . . . . ? C10 P1 C17 C30 -178.22(15) . . . . ? C10 P1 C18 C7 -44.69(17) . . . . ? C10 P1 C18 C9 78.4(2) . . . . ? C10 P1 C18 C24 -159.86(15) . . . . ? C10 C11 C25 C14 0.4(3) . . . . ? C10 C16 C28 C4 -87.5(3) . . . . ? C10 C16 C28 C15 100.2(2) . . . . ? C11 C10 C16 C2 0.5(3) . . . . ? C11 C10 C16 C28 177.67(19) . . . . ? C14 C2 C16 C10 0.2(3) . . . . ? C14 C2 C16 C28 -177.23(19) . . . . ? C16 C2 C14 C25 -0.6(3) . . . . ? C16 C10 C11 C25 -0.9(3) . . . . ? C17 P1 C10 C11 67.74(18) . . . . ? C17 P1 C10 C16 -113.73(17) . . . . ? C17 P1 C18 C7 -160.12(15) . . . . ? C17 P1 C18 C9 -37.0(2) . . . . ? C17 P1 C18 C24 84.71(17) . . . . ? C18 P1 C10 C11 -51.29(18) . . . . ? C18 P1 C10 C16 127.24(17) . . . . ? C18 P1 C17 C8 -177.70(14) . . . . ? C18 P1 C17 C29 62.65(19) . . . . ? C18 P1 C17 C30 -61.62(17) . . . . ? C19 C15 C22 C13 174.1(2) . . . . ? C19 C15 C28 C4 -170.03(19) . . . . ? C19 C15 C28 C16 2.3(3) . . . . ? C20 C4 C6 C13 -173.6(2) . . . . ? C20 C4 C28 C15 169.58(18) . . . . ? C20 C4 C28 C16 -2.9(3) . . . . ? C22 C13 C23 C21 -64.3(3) . . . . ? C22 C13 C23 C27 171.7(2) . . . . ? C22 C13 C23 C21A 41.2(10) . . . . ? C22 C13 C23 C27A -94.0(19) . . . . ? C22 C15 C19 C3 41.9(3) . . . . ? C22 C15 C19 C5 -81.7(2) . . . . ? C22 C15 C28 C4 5.3(3) . . . . ? C22 C15 C28 C16 177.64(18) . . . . ? C23 C13 C22 C15 177.7(2) . . . . ? C28 C4 C6 C13 1.7(3) . . . . ? C28 C4 C20 C12 -92.9(2) . . . . ? C28 C4 C20 C26 143.2(2) . . . . ? C28 C15 C19 C3 -142.9(2) . . . . ? C28 C15 C19 C5 93.6(2) . . . . ? C28 C15 C22 C13 -1.3(3) . . . . ?