#------------------------------------------------------------------------------ #$Date: 2023-11-02 01:35:29 +0200 (Thu, 02 Nov 2023) $ #$Revision: 287226 $ #$URL: file:///home/coder/svn-repositories/cod/cif/7/24/76/7247621.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_7247621 loop_ _publ_author_name 'Baig, K. Mohamed Yusuf' 'Kole, Goutam Kumar' _publ_section_title ; Silver(i) coordination polymers of trans-5-styrylpyrimidine -- from structural diversity to solid-state reactivity under sunlight ; _journal_name_full CrystEngComm _journal_paper_doi 10.1039/D3CE00756A _journal_year 2023 _chemical_formula_sum 'C13 H10 Ag F3 N2 O3 S' _chemical_formula_weight 439.16 _space_group_crystal_system monoclinic _space_group_IT_number 14 _space_group_name_Hall '-P 2ybc' _space_group_name_H-M_alt 'P 1 21/c 1' _atom_sites_solution_hydrogens geom _atom_sites_solution_primary difmap _audit_creation_method SHELXL-2018/3 _audit_update_record ; 2023-06-23 deposited with the CCDC. 2023-10-09 downloaded from the CCDC. ; _cell_angle_alpha 90 _cell_angle_beta 94.626(4) _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 6.6106(9) _cell_length_b 17.709(2) _cell_length_c 12.3217(17) _cell_measurement_reflns_used 9341 _cell_measurement_temperature 295(2) _cell_measurement_theta_max 27.11 _cell_measurement_theta_min 2.84 _cell_volume 1437.8(3) _computing_structure_refinement 'SHELXL-2018/3 (Sheldrick, 2018)' _computing_structure_solution 'SHELXT 2018/2 (Sheldrick, 2018)' _diffrn_ambient_temperature 295(2) _diffrn_measured_fraction_theta_full 0.999 _diffrn_measured_fraction_theta_max 0.999 _diffrn_measurement_device_type 'Bruker APEX-II CCD' _diffrn_measurement_method '\f and \w scans' _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0355 _diffrn_reflns_av_unetI/netI 0.0207 _diffrn_reflns_Laue_measured_fraction_full 0.999 _diffrn_reflns_Laue_measured_fraction_max 0.999 _diffrn_reflns_limit_h_max 8 _diffrn_reflns_limit_h_min -8 _diffrn_reflns_limit_k_max 22 _diffrn_reflns_limit_k_min -22 _diffrn_reflns_limit_l_max 15 _diffrn_reflns_limit_l_min -15 _diffrn_reflns_number 26235 _diffrn_reflns_point_group_measured_fraction_full 0.999 _diffrn_reflns_point_group_measured_fraction_max 0.999 _diffrn_reflns_theta_full 25.242 _diffrn_reflns_theta_max 26.370 _diffrn_reflns_theta_min 2.018 _exptl_absorpt_coefficient_mu 1.597 _exptl_absorpt_correction_T_max 0.7455 _exptl_absorpt_correction_T_min 0.6215 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details 'SadAbs 2016/2 (Bruker AXS)' _exptl_crystal_colour colourless _exptl_crystal_density_diffrn 2.029 _exptl_crystal_description block _exptl_crystal_F_000 864 _exptl_crystal_size_max 0.290 _exptl_crystal_size_mid 0.200 _exptl_crystal_size_min 0.140 _refine_diff_density_max 0.493 _refine_diff_density_min -0.451 _refine_diff_density_rms 0.075 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.106 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 264 _refine_ls_number_reflns 2938 _refine_ls_number_restraints 120 _refine_ls_restrained_S_all 1.219 _refine_ls_R_factor_all 0.0349 _refine_ls_R_factor_gt 0.0303 _refine_ls_shift/su_max 0.001 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.0155P)^2^+2.6478P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0729 _refine_ls_wR_factor_ref 0.0742 _reflns_Friedel_coverage 0.000 _reflns_number_gt 2657 _reflns_number_total 2938 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file d3ce00756a2.cif _cod_data_source_block yb84-l _cod_original_cell_volume 1437.7(3) _cod_original_sg_symbol_H-M 'P 21/c' _cod_database_code 7247621 _shelx_shelxl_version_number 2018/3 _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_min 0.655 _shelx_estimated_absorpt_t_max 0.807 _shelx_res_file ; TITL yb84-l_a.res in P2(1)/c yb84-l.res created by SHELXL-2018/3 at 20:04:36 on 10-Jan-2023 CELL 0.71073 6.6106 17.7086 12.3217 90.000 94.626 90.000 ZERR 4.00 0.0009 0.0021 0.0017 0.000 0.004 0.000 LATT 1 SYMM -x, y+1/2, -z+1/2 SFAC C H N O F S AG UNIT 52 40 8 12 12 4 4 LIST 4 ! automatically inserted. Change 6 to 4 for CHECKCIF!! TEMP 22.00 SIZE 0.140 0.200 0.290 ACTA SHEL 999. 0.8 L.S. 4 FMAP 2 PLAN -3 0 0.00 HTAB BOND $H CONF WGHT 0.015500 2.647800 FVAR 0.23456 0.41311 0.73309 C1 1 0.233228 0.721744 0.374703 11.00000 0.04654 0.02289 = 0.02503 0.00114 0.00346 0.00132 AFIX 43 H1 2 0.234477 0.774251 0.373412 11.00000 -1.20000 AFIX 0 S1 6 0.337295 0.561361 0.786274 11.00000 0.05834 0.03712 = 0.02326 -0.00276 0.00692 -0.00672 AG1 7 0.230148 0.746575 0.628803 11.00000 0.09845 0.02988 = 0.02073 -0.00646 0.00651 0.00104 C2 1 0.229939 0.612761 0.472616 11.00000 0.03593 0.02497 = 0.02135 0.00172 0.00194 0.00153 AFIX 43 H2 2 0.228805 0.588166 0.539252 11.00000 -1.20000 AFIX 0 C3 1 0.229642 0.569535 0.378655 11.00000 0.03542 0.02374 = 0.02203 -0.00059 0.00234 0.00201 N1 3 0.233018 0.685708 0.279703 11.00000 0.05163 0.02605 = 0.01940 0.00321 0.00225 0.00022 N2 3 0.231781 0.688087 0.471433 11.00000 0.03812 0.02403 = 0.02081 -0.00095 0.00401 0.00121 C5 1 0.229011 0.486872 0.378566 11.00000 0.04541 0.02327 = 0.02295 -0.00308 0.00394 0.00043 AFIX 43 H5 2 0.213918 0.462631 0.311446 11.00000 -1.20000 AFIX 0 C4 1 0.231947 0.609853 0.282457 11.00000 0.05032 0.02810 = 0.01817 -0.00225 0.00296 0.00046 AFIX 43 H4 2 0.232785 0.583420 0.217276 11.00000 -1.20000 AFIX 0 C6 1 0.248271 0.444101 0.466673 11.00000 0.04211 0.02410 = 0.02398 -0.00230 0.00327 -0.00015 AFIX 43 H6 2 0.259611 0.469077 0.533280 11.00000 -1.20000 AFIX 0 C7 1 0.253616 0.361452 0.470340 11.00000 0.03298 0.02367 = 0.02670 0.00142 0.00336 0.00022 C8 1 0.272240 0.325662 0.571544 11.00000 0.04527 0.03167 = 0.02639 0.00221 0.00407 -0.00062 AFIX 43 H8 2 0.278412 0.354582 0.634726 11.00000 -1.20000 AFIX 0 C9 1 0.281617 0.248111 0.579230 11.00000 0.06170 0.03237 = 0.03764 0.01120 0.00497 -0.00019 AFIX 43 H9 2 0.294977 0.225286 0.647407 11.00000 -1.20000 AFIX 0 C10 1 0.271391 0.204171 0.486944 11.00000 0.06575 0.02282 = 0.05538 0.00568 0.00449 -0.00027 AFIX 43 H10 2 0.278032 0.151840 0.492487 11.00000 -1.20000 AFIX 0 C11 1 0.251120 0.238501 0.385690 11.00000 0.07102 0.02710 = 0.04024 -0.00703 0.00443 -0.00297 AFIX 43 H11 2 0.243368 0.209058 0.322993 11.00000 -1.20000 AFIX 0 C12 1 0.242281 0.316807 0.377209 11.00000 0.06028 0.02824 = 0.02782 -0.00013 0.00434 0.00009 AFIX 43 H12 2 0.228717 0.339409 0.308880 11.00000 -1.20000 AFIX 0 C13 1 0.200162 0.545036 0.905525 11.00000 0.05899 0.04875 = 0.03414 0.00522 0.00668 -0.00521 SADI 0.007 C13 F1_1 C13 F2_1 C13 F3_1 C13 F1_11 C13 F2_11 C13 F3_11 SADI 0.007 F1_1 F2_1 F2_1 F3_1 F3_1 F1_1 F1_11 F2_11 F2_11 F3_11 = F3_11 F1_11 SIMU 0.005 F1_1 F2_1 F3_1 F1_11 F2_11 F3_11 RESI 1 part 1 21.0 F1 5 0.267888 0.594485 0.980657 21.00000 0.07536 0.08103 = 0.02780 -0.01116 0.01601 0.00858 F2 5 0.208452 0.478514 0.947856 21.00000 0.10838 0.06032 = 0.08533 0.02498 0.04255 -0.02236 F3 5 0.009315 0.563342 0.877906 21.00000 0.05668 0.13102 = 0.08124 -0.00570 0.01973 0.00703 part 0 RESI 11 part 2 -21.0 F1 5 0.190481 0.602025 0.972615 -21.00000 0.10021 0.07009 = 0.05492 -0.01364 0.04074 0.00505 F2 5 0.296835 0.489710 0.961561 -21.00000 0.08354 0.06262 = 0.06723 0.04150 -0.00063 -0.01501 F3 5 0.014706 0.519248 0.880408 -21.00000 0.06963 0.13744 = 0.06652 0.01024 0.01294 -0.04848 part 0 SIMU 0.005 O1_2 O2_2 O3_2 O1_12 O2_12 O3_12 SADI 0.005 S1 O1_2 S1 O2_2 S1 O3_2 S1 O1_12 S1 O2_12 S1 O3_12 SADI 0.006 O1_2 O2_2 O2_2 O3_2 O3_2 O1_2 O1_12 O2_12 O2_12 O3_12 = O3_12 O1_12 RESI 2 part 3 31.0 O1 4 0.325349 0.492259 0.726890 31.00000 0.07551 0.04476 = 0.05103 -0.02094 0.00559 0.00946 O2 4 0.534907 0.585214 0.828061 31.00000 0.07450 0.10189 = 0.04804 -0.00973 0.00949 -0.05029 O3 4 0.212576 0.621037 0.735985 31.00000 0.11305 0.03724 = 0.04007 0.01595 0.00971 -0.00318 part 0 RESI 12 part 4 -31.0 O1 4 0.251070 0.502010 0.718423 -31.00000 0.06422 0.04466 = 0.04337 -0.01891 0.00217 0.01878 O2 4 0.537178 0.545757 0.835760 -31.00000 0.05292 0.11655 = 0.05127 -0.00520 0.00818 -0.02339 O3 4 0.309096 0.635884 0.743515 -31.00000 0.11173 0.03711 = 0.04232 0.01029 0.02434 -0.01585 HKLF 4 1 1 0 0 0 1 0 0 0 1 REM yb84-l_a.res in P2(1)/c REM wR2 = 0.074219, GooF = S = 1.10625, Restrained GooF = 1.21871 for all data REM R1 = 0.030331 for 2657 Fo > 4sig(Fo) and 0.034895 for all 2938 data REM 264 parameters refined using 120 restraints END WGHT 0.0155 2.6478 REM Instructions for potential hydrogen bonds EQIV $1 x, -y+3/2, z-1/2 HTAB_11 C1_0 F1_$1 HTAB_2 C1_0 O3_$1 HTAB_12 C1_0 O3_$1 HTAB C2 O3_2 REM Highest difference peak 0.493, deepest hole -0.451, 1-sigma level 0.075 Q1 1 0.3915 0.7473 0.6415 11.00000 0.05 0.49 Q2 1 0.0755 0.4811 0.8967 11.00000 0.05 0.46 Q3 1 0.5078 0.7386 0.6261 11.00000 0.05 0.42 ; _shelx_res_checksum 95706 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, y+1/2, -z+1/2' '-x, -y, -z' 'x, -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 C1 C 0.2332(4) 0.72174(15) 0.3747(2) 0.0315(6) Uani 1 1 d . . . . . H1 H 0.234477 0.774251 0.373412 0.038 Uiso 1 1 calc R U . . . S1 S 0.33730(13) 0.56136(4) 0.78627(6) 0.03938(19) Uani 1 1 d D . . . . Ag1 Ag 0.23015(5) 0.74658(2) 0.62880(2) 0.04959(11) Uani 1 1 d . . . . . C2 C 0.2299(4) 0.61276(14) 0.4726(2) 0.0274(5) Uani 1 1 d . . . . . H2 H 0.228805 0.588166 0.539252 0.033 Uiso 1 1 calc R U . . . C3 C 0.2296(4) 0.56954(14) 0.3787(2) 0.0271(5) Uani 1 1 d . . . . . N1 N 0.2330(4) 0.68571(12) 0.27970(18) 0.0324(5) Uani 1 1 d . . . . . N2 N 0.2318(4) 0.68809(12) 0.47143(18) 0.0276(5) Uani 1 1 d . . . . . C5 C 0.2290(4) 0.48687(15) 0.3786(2) 0.0305(6) Uani 1 1 d . . . . . H5 H 0.213918 0.462631 0.311446 0.037 Uiso 1 1 calc R U . . . C4 C 0.2319(5) 0.60985(15) 0.2825(2) 0.0322(6) Uani 1 1 d . . . . . H4 H 0.232785 0.583420 0.217276 0.039 Uiso 1 1 calc R U . . . C6 C 0.2483(4) 0.44410(14) 0.4667(2) 0.0300(6) Uani 1 1 d . . . . . H6 H 0.259611 0.469077 0.533280 0.036 Uiso 1 1 calc R U . . . C7 C 0.2536(4) 0.36145(14) 0.4703(2) 0.0277(5) Uani 1 1 d . . . . . C8 C 0.2722(5) 0.32566(16) 0.5715(2) 0.0344(6) Uani 1 1 d . . . . . H8 H 0.278412 0.354582 0.634726 0.041 Uiso 1 1 calc R U . . . C9 C 0.2816(5) 0.24811(17) 0.5792(3) 0.0439(7) Uani 1 1 d . . . . . H9 H 0.294977 0.225286 0.647407 0.053 Uiso 1 1 calc R U . . . C10 C 0.2714(6) 0.20417(17) 0.4869(3) 0.0480(8) Uani 1 1 d . . . . . H10 H 0.278032 0.151840 0.492487 0.058 Uiso 1 1 calc R U . . . C11 C 0.2511(5) 0.23850(17) 0.3857(3) 0.0461(8) Uani 1 1 d . . . . . H11 H 0.243368 0.209058 0.322993 0.055 Uiso 1 1 calc R U . . . C12 C 0.2423(5) 0.31681(17) 0.3772(2) 0.0387(7) Uani 1 1 d . . . . . H12 H 0.228717 0.339409 0.308880 0.046 Uiso 1 1 calc R U . . . C13 C 0.2002(5) 0.54504(15) 0.9055(2) 0.0471(8) Uani 1 1 d D . . . . F1_1 F 0.2679(16) 0.5945(5) 0.9807(7) 0.061(2) Uani 0.413(13) 1 d D U P A 1 F2_1 F 0.208(2) 0.4785(3) 0.9479(9) 0.083(2) Uani 0.413(13) 1 d D U P A 1 F3_1 F 0.0093(9) 0.5633(8) 0.8779(7) 0.089(3) Uani 0.413(13) 1 d D U P A 1 F1_11 F 0.1905(15) 0.6020(3) 0.9726(6) 0.0732(19) Uani 0.587(13) 1 d D U P A 2 F2_11 F 0.2968(12) 0.4897(3) 0.9616(5) 0.0715(16) Uani 0.587(13) 1 d D U P A 2 F3_11 F 0.0147(8) 0.5192(6) 0.8804(5) 0.091(2) Uani 0.587(13) 1 d D U P A 2 O1_2 O 0.3253(11) 0.4923(2) 0.7269(5) 0.0571(15) Uani 0.733(13) 1 d D U P B 3 O2_2 O 0.5349(6) 0.5852(4) 0.8281(4) 0.0746(17) Uani 0.733(13) 1 d D U P B 3 O3_2 O 0.2126(11) 0.6210(3) 0.7360(4) 0.0633(15) Uani 0.733(13) 1 d D U P B 3 O1_12 O 0.251(2) 0.5020(6) 0.7184(13) 0.051(3) Uani 0.267(13) 1 d D U P B 4 O2_12 O 0.5372(13) 0.5458(10) 0.8358(11) 0.073(4) Uani 0.267(13) 1 d D U P B 4 O3_12 O 0.309(3) 0.6359(4) 0.7435(11) 0.063(2) Uani 0.267(13) 1 d D U P B 4 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 C1 0.0465(17) 0.0229(12) 0.0250(14) 0.0011(10) 0.0035(12) 0.0013(11) S1 0.0583(5) 0.0371(4) 0.0233(3) -0.0028(3) 0.0069(3) -0.0067(3) Ag1 0.0984(2) 0.02988(14) 0.02073(13) -0.00646(8) 0.00651(12) 0.00104(12) C2 0.0359(14) 0.0250(12) 0.0214(12) 0.0017(10) 0.0019(10) 0.0015(10) C3 0.0354(14) 0.0237(12) 0.0220(12) -0.0006(10) 0.0023(10) 0.0020(10) N1 0.0516(15) 0.0261(11) 0.0194(11) 0.0032(9) 0.0022(10) 0.0002(10) N2 0.0381(13) 0.0240(10) 0.0208(11) -0.0009(8) 0.0040(9) 0.0012(9) C5 0.0454(16) 0.0233(12) 0.0230(13) -0.0031(10) 0.0039(11) 0.0004(11) C4 0.0503(17) 0.0281(13) 0.0182(12) -0.0022(10) 0.0030(11) 0.0005(12) C6 0.0421(16) 0.0241(12) 0.0240(13) -0.0023(10) 0.0033(11) -0.0002(11) C7 0.0330(14) 0.0237(12) 0.0267(13) 0.0014(10) 0.0034(11) 0.0002(10) C8 0.0453(17) 0.0317(14) 0.0264(14) 0.0022(11) 0.0041(12) -0.0006(12) C9 0.062(2) 0.0324(16) 0.0376(17) 0.0112(13) 0.0050(15) -0.0002(14) C10 0.066(2) 0.0228(14) 0.055(2) 0.0057(13) 0.0045(17) -0.0003(14) C11 0.071(2) 0.0271(15) 0.0402(18) -0.0070(12) 0.0044(16) -0.0030(14) C12 0.060(2) 0.0282(14) 0.0278(15) -0.0001(11) 0.0043(13) 0.0001(13) C13 0.059(2) 0.0488(19) 0.0341(17) 0.0052(14) 0.0067(15) -0.0052(16) F1_1 0.075(5) 0.081(4) 0.028(3) -0.011(3) 0.016(3) 0.009(4) F2_1 0.108(6) 0.060(4) 0.085(5) 0.025(3) 0.043(5) -0.022(4) F3_1 0.057(4) 0.131(6) 0.081(4) -0.006(5) 0.020(3) 0.007(4) F1_11 0.100(5) 0.070(3) 0.055(3) -0.014(2) 0.041(3) 0.005(3) F2_11 0.084(4) 0.063(3) 0.067(3) 0.041(2) -0.001(3) -0.015(3) F3_11 0.070(3) 0.137(5) 0.067(3) 0.010(4) 0.013(2) -0.048(3) O1_2 0.076(4) 0.045(2) 0.051(2) -0.0209(19) 0.006(3) 0.009(2) O2_2 0.074(3) 0.102(4) 0.048(2) -0.010(3) 0.0095(19) -0.050(3) O3_2 0.113(4) 0.037(2) 0.0401(19) 0.0159(16) 0.010(3) -0.003(2) O1_12 0.064(8) 0.045(5) 0.043(5) -0.019(4) 0.002(6) 0.019(5) O2_12 0.053(5) 0.117(9) 0.051(6) -0.005(8) 0.008(5) -0.023(6) O3_12 0.112(6) 0.037(4) 0.042(4) 0.010(3) 0.024(5) -0.016(4) 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' 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 N1 C1 N2 124.8(2) . . ? N1 C1 H1 117.6 . . ? N2 C1 H1 117.6 . . ? O1_2 S1 O2_2 116.8(3) . . ? O3_12 S1 O1_12 115.4(4) . . ? O3_12 S1 O2_12 115.0(4) . . ? O1_12 S1 O2_12 114.6(4) . . ? O1_2 S1 O3_2 113.6(2) . . ? O2_2 S1 O3_2 114.3(2) . . ? O1_2 S1 C13 105.6(3) . . ? O3_12 S1 C13 112.8(7) . . ? O2_2 S1 C13 104.9(2) . . ? O1_12 S1 C13 98.9(8) . . ? O2_12 S1 C13 97.4(7) . . ? O3_2 S1 C13 99.1(3) . . ? N2 Ag1 N1 175.19(8) . 4_576 ? N2 Ag1 O3_12 96.7(3) . . ? N1 Ag1 O3_12 87.8(3) 4_576 . ? N2 Ag1 O3_2 92.80(13) . . ? N1 Ag1 O3_2 91.97(13) 4_576 . ? N2 C2 C3 122.8(2) . . ? N2 C2 H2 118.6 . . ? C3 C2 H2 118.6 . . ? C4 C3 C2 115.5(2) . . ? C4 C3 C5 121.0(2) . . ? C2 C3 C5 123.5(2) . . ? C1 N1 C4 117.1(2) . . ? C1 N1 Ag1 118.56(18) . 4_575 ? C4 N1 Ag1 124.31(18) . 4_575 ? C1 N2 C2 117.2(2) . . ? C1 N2 Ag1 125.35(18) . . ? C2 N2 Ag1 117.43(17) . . ? C6 C5 C3 124.9(2) . . ? C6 C5 H5 117.5 . . ? C3 C5 H5 117.5 . . ? N1 C4 C3 122.5(2) . . ? N1 C4 H4 118.7 . . ? C3 C4 H4 118.7 . . ? C5 C6 C7 126.8(3) . . ? C5 C6 H6 116.6 . . ? C7 C6 H6 116.6 . . ? C12 C7 C8 118.3(2) . . ? C12 C7 C6 122.9(2) . . ? C8 C7 C6 118.8(2) . . ? C9 C8 C7 121.0(3) . . ? C9 C8 H8 119.5 . . ? C7 C8 H8 119.5 . . ? C10 C9 C8 120.6(3) . . ? C10 C9 H9 119.7 . . ? C8 C9 H9 119.7 . . ? C9 C10 C11 119.4(3) . . ? C9 C10 H10 120.3 . . ? C11 C10 H10 120.3 . . ? C10 C11 C12 120.4(3) . . ? C10 C11 H11 119.8 . . ? C12 C11 H11 119.8 . . ? C7 C12 C11 120.4(3) . . ? C7 C12 H12 119.8 . . ? C11 C12 H12 119.8 . . ? F2_1 C13 F3_1 109.7(4) . . ? F1_11 C13 F3_11 108.8(4) . . ? F2_1 C13 F1_1 108.7(5) . . ? F3_1 C13 F1_1 106.2(4) . . ? F1_11 C13 F2_11 106.6(4) . . ? F3_11 C13 F2_11 105.3(3) . . ? F2_1 C13 S1 117.8(5) . . ? F1_11 C13 S1 116.3(5) . . ? F3_1 C13 S1 106.4(5) . . ? F3_11 C13 S1 112.4(3) . . ? F1_1 C13 S1 107.4(5) . . ? F2_11 C13 S1 106.7(4) . . ? S1 O3_2 Ag1 142.7(5) . . ? S1 O3_12 Ag1 165.6(10) . . ? 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 C1 N1 1.333(3) . ? C1 N2 1.333(3) . ? C1 H1 0.9300 . ? S1 O1_2 1.425(3) . ? S1 O3_12 1.428(4) . ? S1 O2_2 1.429(3) . ? S1 O1_12 1.432(4) . ? S1 O2_12 1.437(4) . ? S1 O3_2 1.448(3) . ? S1 C13 1.811(3) . ? Ag1 N2 2.199(2) . ? Ag1 N1 2.211(2) 4_576 ? Ag1 O3_12 2.448(5) . ? Ag1 O3_2 2.593(5) . ? C2 N2 1.334(3) . ? C2 C3 1.388(4) . ? C2 H2 0.9300 . ? C3 C4 1.385(4) . ? C3 C5 1.464(4) . ? N1 C4 1.344(3) . ? C5 C6 1.321(4) . ? C5 H5 0.9300 . ? C4 H4 0.9300 . ? C6 C7 1.465(3) . ? C6 H6 0.9300 . ? C7 C12 1.391(4) . ? C7 C8 1.395(4) . ? C8 C9 1.378(4) . ? C8 H8 0.9300 . ? C9 C10 1.375(5) . ? C9 H9 0.9300 . ? C10 C11 1.385(5) . ? C10 H10 0.9300 . ? C11 C12 1.391(4) . ? C11 H11 0.9300 . ? C12 H12 0.9300 . ? C13 F2_1 1.288(5) . ? C13 F1_11 1.309(4) . ? C13 F3_1 1.320(4) . ? C13 F3_11 1.321(4) . ? C13 F1_1 1.326(5) . ? C13 F2_11 1.332(4) . ? 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 N2 C2 C3 C4 0.2(4) . . . . ? N2 C2 C3 C5 179.6(3) . . . . ? N2 C1 N1 C4 -0.2(4) . . . . ? N2 C1 N1 Ag1 178.9(2) . . . 4_575 ? N1 C1 N2 C2 0.0(4) . . . . ? N1 C1 N2 Ag1 -179.6(2) . . . . ? C3 C2 N2 C1 0.0(4) . . . . ? C3 C2 N2 Ag1 179.7(2) . . . . ? C4 C3 C5 C6 172.5(3) . . . . ? C2 C3 C5 C6 -6.9(5) . . . . ? C1 N1 C4 C3 0.5(5) . . . . ? Ag1 N1 C4 C3 -178.6(2) 4_575 . . . ? C2 C3 C4 N1 -0.4(4) . . . . ? C5 C3 C4 N1 -179.9(3) . . . . ? C3 C5 C6 C7 -178.3(3) . . . . ? C5 C6 C7 C12 1.3(5) . . . . ? C5 C6 C7 C8 -179.1(3) . . . . ? C12 C7 C8 C9 0.8(5) . . . . ? C6 C7 C8 C9 -178.8(3) . . . . ? C7 C8 C9 C10 -0.4(5) . . . . ? C8 C9 C10 C11 -0.1(6) . . . . ? C9 C10 C11 C12 0.4(6) . . . . ? C8 C7 C12 C11 -0.5(5) . . . . ? C6 C7 C12 C11 179.0(3) . . . . ? C10 C11 C12 C7 0.0(5) . . . . ? O1_2 S1 O3_2 Ag1 -106.6(6) . . . . ? O2_2 S1 O3_2 Ag1 30.8(6) . . . . ? C13 S1 O3_2 Ag1 141.8(4) . . . . ? O1_12 S1 O3_12 Ag1 -10(5) . . . . ? O2_12 S1 O3_12 Ag1 127(5) . . . . ? C13 S1 O3_12 Ag1 -123(4) . . . . ?