#------------------------------------------------------------------------------ #$Date: 2024-12-06 18:33:55 +0200 (Fri, 06 Dec 2024) $ #$Revision: 296379 $ #$URL: file:///home/coder/svn-repositories/cod/cif/1/57/27/1572714.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_1572714 loop_ _publ_author_name 'Larsen, Emil Mickey Hilligsøe' 'Brock-Nannestad, Theis' 'Skibsted, Jørgen' 'Reinholdt, Anders' 'Bendix, Jesper' _publ_section_title ; A homoleptic AgIII complex stabilized by succinimidate ligands. ; _journal_issue 43 _journal_name_full 'Chemical science' _journal_page_first 18067 _journal_page_last 18075 _journal_paper_doi 10.1039/d4sc04843a _journal_volume 15 _journal_year 2024 _chemical_formula_moiety 'C16 H18 Ag2 N4 O9, 4(H2 O)' _chemical_formula_sum 'C16 H26 Ag2 N4 O13' _chemical_formula_weight 698.15 _space_group_crystal_system tetragonal _space_group_IT_number 87 _space_group_name_Hall '-I 4' _space_group_name_H-M_alt 'I 4/m' _atom_sites_solution_hydrogens mixed _audit_creation_date 2023-05-06 _audit_creation_method ; Olex2 1.2 (compiled 2015.09.30 svn.r3233 for OlexSys, GUI svn.r5103) ; _audit_update_record ; 2024-06-26 deposited with the CCDC. 2024-09-17 downloaded from the CCDC. ; _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_formula_units_Z 2 _cell_length_a 11.321(3) _cell_length_b 11.321 _cell_length_c 9.154(3) _cell_measurement_reflns_used 4822 _cell_measurement_temperature 293(2) _cell_measurement_theta_max 29.610 _cell_measurement_theta_min 2.542 _cell_volume 1173.2(5) _computing_molecular_graphics 'Olex2 (Dolomanov et al., 2009)' _computing_publication_material 'Olex2 (Dolomanov et al., 2009)' _computing_structure_refinement 'ShelXL (Sheldrick, 2015)' _computing_structure_solution 'olex2.solve (Bourhis et al., 2015)' _diffrn_ambient_temperature 293.15 _diffrn_measured_fraction_theta_full 0.998 _diffrn_measured_fraction_theta_max 1.001 _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 0.0228 _diffrn_reflns_av_unetI/netI 0.0200 _diffrn_reflns_Laue_measured_fraction_full 0.998 _diffrn_reflns_Laue_measured_fraction_max 1.001 _diffrn_reflns_limit_h_max 13 _diffrn_reflns_limit_h_min -14 _diffrn_reflns_limit_k_max 8 _diffrn_reflns_limit_k_min -15 _diffrn_reflns_limit_l_max 12 _diffrn_reflns_limit_l_min -12 _diffrn_reflns_number 3315 _diffrn_reflns_point_group_measured_fraction_full 0.998 _diffrn_reflns_point_group_measured_fraction_max 1.001 _diffrn_reflns_theta_full 26.000 _diffrn_reflns_theta_max 29.545 _diffrn_reflns_theta_min 2.544 _diffrn_standards_number 0 _exptl_absorpt_coefficient_mu 1.742 _exptl_absorpt_correction_T_max 0.7459 _exptl_absorpt_correction_T_min 0.5526 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; SADABS-2014/5 (Bruker,2014/5) was used for absorption correction. wR2(int) was 0.1316 before and 0.0621 after correction. The Ratio of minimum to maximum transmission is 0.7408. The \l/2 correction factor is Not present. ; _exptl_crystal_colour 'clear yellow' _exptl_crystal_colour_lustre clear _exptl_crystal_colour_primary yellow _exptl_crystal_density_diffrn 1.976 _exptl_crystal_description block _exptl_crystal_F_000 696 _exptl_crystal_size_max 0.244 _exptl_crystal_size_mid 0.078 _exptl_crystal_size_min 0.058 _refine_diff_density_max 0.437 _refine_diff_density_min -1.554 _refine_diff_density_rms 0.110 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.149 _refine_ls_hydrogen_treatment mixed _refine_ls_matrix_type full _refine_ls_number_parameters 54 _refine_ls_number_reflns 876 _refine_ls_number_restraints 2 _refine_ls_restrained_S_all 1.148 _refine_ls_R_factor_all 0.0299 _refine_ls_R_factor_gt 0.0293 _refine_ls_shift/su_max 0.000 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.0493P)^2^+1.2702P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0811 _refine_ls_wR_factor_ref 0.0817 _reflns_Friedel_coverage 0.000 _reflns_number_gt 857 _reflns_number_total 876 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file d4sc04843a2.cif _cod_data_source_block mo_d8v1592_0m-test _cod_depositor_comments 'Adding full bibliography for 1572714--1572719.cif.' _cod_original_cell_volume 1173.2(8) _cod_database_code 1572714 _shelxl_version_number 2013-3 _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. ; _olex2_refinement_description ; 1. Fixed Uiso At 1.2 times of: All C(H,H,H) groups 2. Restrained distances O2-H2 1.07 with sigma of 0.01 Ag2-H2 0.89 with sigma of 0.01 3. Others Fixed Sof: Ag2(0.125) O2(0.125) H2(0.25) Fixed Uiso: H2(0.09) 4.a Secondary CH2 refined with riding coordinates: C2(H2A,H2B) ; _shelx_res_file ; TITL CELL 0.71073 11.3206 11.3206 9.1543 90 90 90 ZERR 2 0.0032 0 0.0029 0 0 0 LATT 2 SYMM -Y,+X,+Z SYMM -X,-Y,+Z SYMM +Y,-X,+Z SFAC C H Ag N O UNIT 32 52 4 8 26 DFIX 1.07 0.01 O2 H2 DFIX 0.89 0.01 Ag2 H2 L.S. 20 PLAN 20 TEMP 20 MORE -1 BOND $H CONF fmap 2 acta 52 REM REM REM WGHT 0.049300 1.270200 FVAR 0.10050 AG1 3 0.500000 0.500000 0.000000 10.12500 0.02023 0.02023 = 0.02091 0.00000 0.00000 0.00000 N1 4 0.438892 0.332546 0.000000 10.50000 0.02783 0.02279 = 0.03126 0.00000 0.00000 -0.00270 C1 1 0.416023 0.269513 0.123652 11.00000 0.03858 0.02853 = 0.03840 0.00446 -0.00027 -0.00296 O3 5 0.358598 0.167903 0.500000 10.50000 0.05906 0.06170 = 0.05687 0.00000 0.00000 -0.01248 O1 5 0.427707 0.307335 0.246906 11.00000 0.09228 0.04819 = 0.03521 0.00271 -0.00284 -0.01612 C2 1 0.375223 0.147611 0.083095 11.00000 0.05060 0.02723 = 0.05584 0.00796 0.00087 -0.00860 AFIX 23 H2A 2 0.296621 0.132445 0.120879 11.00000 -1.20000 H2B 2 0.428860 0.088186 0.120880 11.00000 -1.20000 AFIX 0 H3 2 0.383234 0.218592 0.410792 11.00000 -1.20000 AG2 3 0.500000 0.500000 0.324707 10.12500 0.05508 0.05508 = 0.03387 0.00000 0.00000 0.00000 PART 1 O2 5 0.500000 0.500000 0.430414 10.12500 0.11572 0.11572 = 0.01265 0.00000 0.00000 0.00000 H2 2 0.454494 0.440990 0.358511 10.25000 10.09000 HKLF 4 REM REM R1 = 0.0293 for 857 Fo > 4sig(Fo) and 0.0299 for all 876 data REM 54 parameters refined using 2 restraints END WGHT 0.0493 1.2703 REM Highest difference peak 0.437, deepest hole -1.554, 1-sigma level 0.110 Q1 1 0.5000 0.5000 0.5000 10.12500 0.05 0.44 Q2 1 0.4546 0.4548 0.0000 10.50000 0.05 0.41 Q3 1 0.3877 0.2161 0.1059 11.00000 0.05 0.40 Q4 1 0.4440 0.3655 0.0000 10.50000 0.05 0.30 Q5 1 0.4257 0.3090 0.0620 11.00000 0.05 0.29 Q6 1 0.3442 0.2209 0.5000 10.50000 0.05 0.29 Q7 1 0.3766 0.3204 0.2043 11.00000 0.05 0.25 Q8 1 0.4662 0.2820 0.2232 11.00000 0.05 0.25 Q9 1 0.3659 0.1636 0.0000 10.50000 0.05 0.23 Q10 1 0.5000 0.5000 0.2013 10.25000 0.05 0.23 Q11 1 0.4227 0.1838 0.5000 10.50000 0.05 0.22 Q12 1 0.3235 0.1427 0.5000 10.50000 0.05 0.19 Q13 1 0.3671 0.1036 0.1361 11.00000 0.05 0.18 Q14 1 0.3478 0.1400 0.0627 11.00000 0.05 0.17 Q15 1 0.2395 0.2045 0.0000 10.50000 0.05 0.17 Q16 1 0.2881 0.1035 0.5000 10.50000 0.05 0.16 Q17 1 0.5000 0.0000 0.0000 10.25000 0.05 0.16 Q18 1 0.5340 0.0533 0.0000 10.50000 0.05 0.16 Q19 1 0.4458 0.1396 0.5000 10.50000 0.05 0.16 Q20 1 0.4810 0.0953 0.5000 10.50000 0.05 0.15 ; _shelx_res_checksum 25055 _shelx_hkl_file ; -1 1 0 350.05 8.14 1 -1 0 332.82 8.12 0 -2 0 136.75 3.17 -2 0 0 125.99 3.18 0 -2 0 139.62 3.17 2 -2 0 64.34 1.54 -2 -2 0 65.05 1.53 -2 2 0 63.88 1.54 2 -2 0 61.97 1.54 -1 3 0 7.53 0.23 1 -3 0 7.36 0.22 -3 1 0 980.10 23.12 -1 -3 0 1000.00 23.01 3 -1 0 945.12 23.12 -3 3 0 13.96 0.39 3 -3 0 13.10 0.38 -3 -3 0 13.13 0.37 3 -3 0 13.60 0.39 2 -4 0 131.90 3.27 2 -4 0 136.54 3.25 -2 4 0 140.10 3.27 0 -4 0 29.71 0.78 0 -4 0 30.50 0.77 -4 0 0 31.61 0.79 -2 -4 0 660.82 16.02 4 -2 0 687.81 16.20 -4 2 0 681.98 16.12 -4 4 0 199.96 4.94 -4 -4 0 215.90 4.92 4 -4 0 206.41 4.95 4 -4 0 205.81 4.93 3 -5 0 198.23 4.81 3 -5 0 200.90 4.83 -3 5 0 206.17 4.83 1 -5 0 151.20 3.76 -1 5 0 163.54 3.76 1 -5 0 155.38 3.74 5 -1 0 484.79 11.60 -1 -5 0 481.86 11.37 5 -3 0 186.77 4.56 -3 -5 0 191.43 4.52 -5 3 0 191.84 4.55 -5 -5 0 30.72 0.79 5 -5 0 30.01 0.83 5 -5 0 29.34 0.81 -5 5 0 28.79 0.83 4 -6 0 134.45 3.24 -6 -4 0 137.10 3.22 -4 6 0 130.07 3.26 4 -6 0 131.79 3.26 2 -6 0 203.72 4.96 2 -6 0 205.05 4.98 -2 6 0 215.38 4.98 0 -6 0 120.56 2.88 0 -6 0 120.38 2.91 -6 0 0 118.07 2.90 -2 -6 0 188.25 4.45 6 -2 0 180.25 4.49 -6 2 0 191.34 4.48 6 -4 0 1.28 0.16 -6 4 0 1.53 0.18 -4 -6 0 1.95 0.14 6 -6 0 61.38 1.56 6 -6 0 63.04 1.60 -6 -6 0 57.72 1.58 -7 -5 0 44.38 1.15 5 -7 0 43.49 1.20 5 -7 0 44.47 1.18 -3 7 0 240.28 5.62 3 -7 0 228.93 5.57 3 -7 0 226.53 5.54 1 -7 0 53.81 1.33 1 -7 0 48.11 1.33 -1 -7 0 3.16 0.19 -7 1 0 3.14 0.21 -1 -7 0 3.29 0.17 -3 -7 0 153.71 3.64 7 -3 0 148.47 3.69 -5 -7 0 46.74 1.19 7 -5 0 44.82 1.25 7 -7 0 37.88 1.09 -7 -7 0 38.70 1.03 7 -7 0 37.05 1.05 -8 -6 0 72.12 1.82 6 -8 0 70.74 1.87 6 -8 0 71.72 1.85 4 -8 0 19.29 0.61 4 -8 0 18.57 0.58 2 -8 0 44.03 1.21 2 -8 0 45.19 1.17 0 -8 0 37.23 1.00 0 -8 0 37.72 1.03 -2 -8 0 87.97 2.23 -2 -8 0 90.22 2.20 -4 -8 0 53.20 1.33 8 -4 0 50.16 1.39 8 -6 0 20.11 0.68 -6 -8 0 20.75 0.62 -8 -8 0 37.55 1.03 8 -8 0 36.14 1.10 -9 -7 0 13.91 0.48 7 -9 0 14.16 0.56 7 -9 0 13.79 0.52 5 -9 0 22.60 0.73 -9 -5 0 21.63 0.66 5 -9 0 22.55 0.70 3 -9 0 31.63 0.88 3 -9 0 30.43 0.91 1 -9 0 60.85 1.60 1 -9 0 61.03 1.56 -1 -9 0 33.33 0.89 -1 -9 0 31.08 0.92 -3 -9 0 67.86 1.73 -3 -9 0 64.47 1.68 9 -5 0 19.66 0.67 -5 -9 0 19.05 0.59 -7 -9 0 33.54 0.96 9 -7 0 34.35 1.04 9 -9 0 20.91 0.77 -9 -9 0 20.09 0.66 -10 -8 0 15.03 0.54 8 -10 0 15.68 0.65 8 -10 0 15.23 0.59 6 -10 0 11.71 0.48 6 -10 0 11.95 0.52 -10 -6 0 12.26 0.45 4 -10 0 23.12 0.73 4 -10 0 24.25 0.77 2 -10 0 60.83 1.58 2 -10 0 59.92 1.61 0 -10 0 20.50 0.69 0 -10 0 22.94 0.67 -2 -10 0 19.56 0.64 -2 -10 0 19.72 0.60 -4 -10 0 68.11 1.78 10 -4 0 71.62 1.88 -6 -10 0 13.64 0.49 10 -6 0 14.54 0.58 10 -8 0 12.18 0.56 -8 -10 0 11.89 0.47 10 -10 0 8.95 0.53 -10 -10 0 9.29 0.42 9 -11 0 6.76 0.51 -11 -9 0 6.99 0.38 -11 -7 0 17.64 0.61 7 -11 0 17.69 0.71 7 -11 0 18.46 0.66 5 -11 0 24.55 0.80 5 -11 0 25.70 0.84 -11 -5 0 24.91 0.76 3 -11 0 7.69 0.36 3 -11 0 7.60 0.41 1 -11 0 32.99 1.00 1 -11 0 34.14 0.97 -1 -11 0 30.16 0.92 -1 -11 0 30.82 0.88 -3 -11 0 24.70 0.74 -3 -11 0 23.92 0.79 -5 -11 0 14.34 0.51 -7 -11 0 10.84 0.44 11 -7 0 10.33 0.54 11 -9 0 13.62 0.66 -9 -11 0 14.01 0.54 -11 -11 0 2.83 0.30 11 -11 0 2.72 0.42 10 -12 0 8.65 0.60 -12 -10 0 7.11 0.42 8 -12 0 8.84 0.57 8 -12 0 9.29 0.49 -12 -8 0 8.99 0.44 6 -12 0 6.06 0.37 6 -12 0 6.08 0.45 -12 -6 0 6.12 0.35 4 -12 0 16.67 0.61 4 -12 0 16.74 0.66 2 -12 0 20.85 0.74 2 -12 0 20.84 0.69 0 -12 0 23.70 0.75 0 -12 0 24.23 0.81 -2 -12 0 8.60 0.44 -2 -12 0 9.43 0.40 -4 -12 0 21.96 0.76 -4 -12 0 20.47 0.68 -6 -12 0 10.45 0.44 -6 -12 0 10.66 0.58 12 -8 0 6.17 0.48 -8 -12 0 6.02 0.38 12 -10 0 2.80 0.38 -10 -12 0 3.35 0.35 7 -13 0 9.16 0.58 7 -13 0 7.71 0.47 -13 -7 0 7.96 0.43 5 -13 0 8.77 0.53 5 -13 0 8.12 0.43 -13 -5 0 8.75 0.42 3 -13 0 14.10 0.56 3 -13 0 14.32 0.63 1 -13 0 17.89 0.69 1 -13 0 16.61 0.61 -1 -13 0 9.85 0.44 -1 -13 0 10.55 0.53 -3 -13 0 10.84 0.56 -3 -13 0 9.66 0.44 -5 -13 0 14.17 0.66 -5 -13 0 13.46 0.53 -7 -13 0 1.50 0.24 -7 -13 0 2.51 0.38 -14 -6 0 8.99 0.47 6 -14 0 8.87 0.50 6 -14 0 9.80 0.64 4 -14 0 10.19 0.60 4 -14 0 8.82 0.47 2 -14 0 5.72 0.38 2 -14 0 6.41 0.50 0 -14 0 14.58 0.67 0 -14 0 14.78 0.57 -2 -14 0 6.83 0.38 -2 -14 0 6.80 0.53 -4 -14 0 3.47 0.31 -4 -14 0 4.11 0.43 -6 -14 0 7.59 0.63 -6 -14 0 6.41 0.39 3 -15 0 8.28 0.48 3 -15 0 8.95 0.65 1 -15 0 4.56 0.55 1 -15 0 4.89 0.37 -1 -15 0 3.46 0.34 -1 -15 0 4.41 0.53 -3 -15 0 3.53 0.33 -3 -15 0 3.50 0.45 -1 0 -1 109.76 2.57 0 -1 -1 102.62 2.54 1 0 1 110.20 2.57 1 -2 -1 6.23 0.18 1 -2 -1 6.22 0.18 1 -2 1 6.14 0.18 1 -2 1 6.10 0.19 -1 2 1 6.20 0.18 -2 1 -1 31.68 0.79 -1 -2 -1 32.35 0.79 2 -1 -1 32.46 0.79 2 -1 -1 31.88 0.78 -2 1 1 32.19 0.79 2 -1 1 31.32 0.79 2 -3 -1 0.49 0.06 -2 3 -1 0.34 0.06 2 -3 -1 0.30 0.06 2 -3 1 0.35 0.06 -2 3 1 0.30 0.05 2 -3 1 0.35 0.05 -3 0 -1 4.99 0.16 0 -3 -1 4.91 0.16 0 -3 -1 4.72 0.15 0 -3 1 4.67 0.15 3 0 1 4.70 0.16 0 -3 1 4.59 0.17 3 -2 -1 6.16 0.20 -2 -3 -1 6.24 0.20 3 -2 -1 6.03 0.21 -3 2 -1 6.26 0.21 -2 -3 1 5.95 0.18 3 -2 1 6.01 0.21 -3 2 1 6.42 0.21 3 -4 -1 9.86 0.31 -4 -3 -1 9.81 0.31 3 -4 -1 9.78 0.32 -4 -3 1 10.39 0.29 3 -4 1 9.47 0.30 -3 4 1 10.05 0.31 3 -4 1 9.37 0.32 -1 4 -1 5.57 0.20 -4 -1 -1 4.98 0.19 1 -4 -1 5.30 0.19 1 -4 -1 5.44 0.19 1 -4 1 5.05 0.20 1 -4 1 5.34 0.18 -1 4 1 5.48 0.19 -4 1 -1 82.34 1.99 -1 -4 -1 82.78 1.98 -4 1 1 82.27 1.99 4 -1 1 79.43 1.99 -1 -4 1 81.92 1.96 -3 -4 -1 27.16 0.72 -4 3 -1 27.78 0.74 4 -3 -1 27.23 0.73 4 -3 -1 27.97 0.72 -3 -4 1 27.42 0.69 4 -3 1 26.84 0.74 -4 3 1 27.13 0.73 -5 -4 -1 7.01 0.26 -4 5 -1 7.06 0.29 4 -5 -1 7.10 0.28 -5 -4 1 7.23 0.24 -4 5 1 7.16 0.28 4 -5 1 6.49 0.29 2 -5 -1 19.28 0.54 2 -5 -1 19.67 0.54 -2 5 -1 18.71 0.55 2 -5 1 19.15 0.53 -2 5 1 19.50 0.54 -5 0 -1 18.57 0.52 0 -5 -1 18.26 0.51 0 -5 -1 18.86 0.51 0 -5 1 19.15 0.50 -5 0 1 18.57 0.53 0 -5 1 18.10 0.53 -2 -5 -1 58.13 1.46 5 -2 -1 59.43 1.49 -5 2 -1 60.00 1.48 5 -2 1 57.52 1.48 -5 2 1 57.54 1.48 -2 -5 1 60.99 1.44 -5 4 -1 3.06 0.19 5 -4 -1 2.63 0.16 -4 -5 -1 2.89 0.16 5 -4 -1 2.91 0.18 -5 4 1 3.15 0.20 5 -4 1 2.72 0.18 -4 -5 1 2.74 0.14 -6 -5 -1 5.76 0.26 5 -6 -1 5.85 0.28 5 -6 -1 6.16 0.26 -6 -5 1 5.85 0.23 5 -6 1 6.14 0.26 -3 6 -1 40.11 1.09 3 -6 -1 40.07 1.06 3 -6 -1 40.87 1.08 -3 6 1 41.89 1.08 3 -6 1 41.64 1.10 1 -6 -1 18.77 0.54 -6 -1 -1 19.29 0.55 1 -6 -1 18.83 0.54 1 -6 1 19.17 0.53 1 -6 1 18.69 0.56 -1 6 1 19.27 0.54 -1 -6 -1 8.58 0.29 -6 1 -1 8.37 0.30 -1 -6 -1 7.90 0.28 -1 -6 1 7.94 0.30 6 -1 1 8.24 0.30 -6 1 1 8.12 0.30 -1 -6 1 7.94 0.26 6 -3 -1 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-8 0.77 0.28 10 -6 8 1.01 0.27 -11 -5 -8 1.35 0.26 5 -11 -8 1.11 0.27 5 -11 8 1.45 0.30 3 -11 -8 0.99 0.22 -11 -3 -8 1.11 0.26 3 -11 8 0.87 0.27 1 -11 -8 2.35 0.30 1 -11 8 2.80 0.36 -1 -11 -8 0.42 0.19 -1 -11 8 0.32 0.25 -3 -11 -8 3.23 0.36 -3 -11 8 2.03 0.35 -5 -11 -8 2.36 0.30 -5 -11 8 3.04 0.39 11 -5 8 3.26 0.39 2 -12 -8 0.59 0.25 -12 -2 -8 0.53 0.24 2 -12 8 0.97 0.30 0 -12 -8 3.03 0.35 0 -12 8 2.79 0.37 -2 -12 -8 1.18 0.27 -2 -12 8 1.09 0.31 0 1 -9 45.85 1.20 1 0 -9 47.50 1.26 -1 0 -9 44.65 1.22 0 -1 -9 47.17 1.23 -1 0 9 46.47 1.18 0 -1 9 46.85 1.19 -2 -1 -9 22.31 0.69 -1 2 -9 22.24 0.65 1 -2 -9 22.38 0.67 2 1 -9 22.31 0.61 1 -2 9 22.98 0.66 1 2 -9 27.04 0.70 2 -1 -9 26.20 0.73 -2 1 -9 25.45 0.75 -1 -2 -9 25.72 0.77 -1 -2 9 26.46 0.75 2 -1 9 25.14 0.70 -2 3 -9 12.16 0.42 -3 -2 -9 11.80 0.46 2 -3 -9 11.84 0.43 2 -3 9 11.61 0.42 0 -3 -9 22.48 0.70 -3 0 -9 22.45 0.70 0 3 -9 22.56 0.63 3 0 -9 22.55 0.62 0 -3 9 22.62 0.74 -2 -3 -9 28.37 0.88 3 -2 -9 30.64 0.83 -3 2 -9 28.52 0.85 -3 2 9 30.75 0.81 -2 -3 9 30.69 0.88 3 -2 9 30.21 0.82 -4 -3 -9 20.17 0.69 3 -4 -9 20.78 0.64 3 -4 9 20.20 0.65 -4 -1 -9 13.60 0.53 1 -4 -9 13.36 0.49 4 1 -9 15.72 0.46 1 -4 9 14.10 0.51 1 4 -9 42.51 1.03 -4 1 -9 40.64 1.15 4 -1 -9 41.03 1.06 -1 -4 -9 41.17 1.16 -1 -4 9 41.51 1.15 -4 1 9 40.94 1.11 4 -1 9 40.70 1.06 4 -3 -9 23.93 0.69 -3 -4 -9 23.18 0.76 -4 3 9 23.70 0.68 4 -5 -9 14.76 0.52 -5 -4 -9 14.84 0.59 4 -5 9 14.49 0.54 2 -5 -9 28.64 0.85 -5 -2 -9 28.23 0.90 2 -5 9 28.97 0.87 0 5 -9 21.87 0.62 0 -5 -9 22.12 0.71 5 0 -9 22.67 0.60 -5 0 -9 22.98 0.74 0 -5 9 22.42 0.73 -2 -5 -9 25.40 0.81 5 -2 -9 25.57 0.72 5 -2 9 25.52 0.74 -2 -5 9 25.53 0.81 5 -4 -9 11.86 0.44 -4 -5 -9 11.76 0.51 5 -4 9 11.81 0.46 5 -6 -9 16.37 0.58 -6 -5 -9 15.67 0.64 5 -6 9 15.63 0.60 -6 -3 -9 23.18 0.80 3 -6 -9 23.59 0.74 3 -6 9 22.79 0.76 1 -6 -9 15.21 0.55 -6 -1 -9 14.29 0.57 1 -6 9 14.77 0.56 6 -1 -9 19.08 0.54 -1 -6 -9 18.33 0.66 -1 -6 9 18.31 0.66 6 -1 9 19.06 0.57 -3 -6 -9 16.85 0.64 6 -3 -9 17.04 0.55 -3 -6 9 17.34 0.65 6 -3 9 17.69 0.58 -5 -6 -9 9.16 0.47 6 -5 -9 9.44 0.41 6 -5 9 9.12 0.43 -7 -6 -9 11.46 0.56 6 -7 -9 10.77 0.49 6 -7 9 11.27 0.53 4 -7 -9 13.42 0.53 -7 -4 -9 13.00 0.58 4 -7 9 13.26 0.56 -7 -2 -9 16.53 0.65 2 -7 -9 16.15 0.60 2 -7 9 16.82 0.64 -7 0 -9 9.19 0.45 0 -7 -9 8.89 0.43 0 -7 9 9.12 0.45 7 -2 -9 19.19 0.59 -2 -7 -9 19.71 0.70 7 -2 9 19.45 0.62 -2 -7 9 19.50 0.71 7 -4 -9 10.73 0.43 -4 -7 -9 10.82 0.51 7 -4 9 9.97 0.46 -4 -7 9 10.95 0.53 -6 -7 -9 7.57 0.48 7 -6 -9 8.11 0.41 7 -6 9 7.80 0.44 7 -8 -9 7.58 0.45 -8 -7 -9 6.86 0.49 7 -8 9 6.71 0.49 5 -8 -9 7.77 0.43 -8 -5 -9 7.79 0.50 5 -8 9 8.19 0.48 -8 -3 -9 9.69 0.52 3 -8 -9 10.61 0.49 3 -8 9 10.47 0.51 1 -8 -9 13.82 0.57 -8 -1 -9 14.85 0.62 1 -8 9 14.52 0.61 -1 -8 -9 8.91 0.45 -1 -8 9 9.68 0.49 8 -3 -9 13.61 0.50 -3 -8 -9 13.87 0.59 8 -3 9 13.69 0.53 -3 -8 9 13.22 0.60 8 -5 -9 6.87 0.38 -5 -8 -9 5.78 0.43 8 -5 9 6.75 0.42 -7 -8 -9 5.73 0.46 8 -7 -9 6.37 0.41 8 -7 9 5.71 0.46 -9 -6 -9 5.42 0.47 6 -9 -9 5.85 0.42 6 -9 9 6.29 0.49 -9 -4 -9 8.82 0.52 4 -9 -9 8.29 0.46 4 -9 9 9.32 0.54 2 -9 -9 10.61 0.50 -9 -2 -9 9.98 0.52 2 -9 9 10.22 0.53 0 -9 -9 8.84 0.45 0 -9 9 7.95 0.47 -2 -9 -9 9.18 0.48 -2 -9 9 9.60 0.53 -4 -9 -9 8.30 0.49 9 -4 -9 8.01 0.43 9 -4 9 7.46 0.46 -4 -9 9 8.70 0.52 -6 -9 -9 4.53 0.42 9 -6 -9 4.46 0.37 9 -6 9 3.86 0.43 3 -10 -9 6.81 0.45 -10 -3 -9 7.46 0.50 3 -10 9 6.90 0.51 1 -10 -9 8.29 0.48 -10 -1 -9 8.01 0.51 1 -10 9 8.32 0.52 -1 -10 -9 4.25 0.39 -1 -10 9 4.27 0.43 -3 -10 -9 8.23 0.49 10 -3 9 8.35 0.49 -3 -10 9 8.56 0.55 0 -11 -9 6.25 0.45 0 -11 9 6.52 0.53 0 0 -10 8.49 0.35 -1 1 -10 4.61 0.27 -1 -1 -10 4.79 0.29 1 -1 -10 4.58 0.26 -1 -1 10 4.56 0.25 -2 0 -10 6.26 0.32 0 -2 -10 6.25 0.32 2 0 -10 6.32 0.30 0 2 -10 6.31 0.29 0 -2 10 6.47 0.30 -2 0 10 6.17 0.27 2 2 -10 8.55 0.30 2 -2 -10 8.78 0.35 -2 -2 -10 7.95 0.38 -2 2 -10 8.03 0.35 -2 -2 10 7.67 0.41 2 -2 10 8.45 0.33 -3 -1 -10 11.08 0.45 1 -3 -10 10.94 0.42 3 1 -10 11.44 0.35 -1 3 -10 10.92 0.40 1 -3 10 10.04 0.48 1 3 -10 9.52 0.34 -3 1 -10 8.90 0.40 -1 -3 -10 8.91 0.40 3 -1 -10 9.26 0.35 -1 -3 10 9.15 0.39 -3 3 -10 3.44 0.27 3 -3 -10 3.76 0.26 -3 -3 -10 3.50 0.28 -3 -3 10 2.86 0.27 -4 -2 -10 8.85 0.43 -2 4 -10 8.91 0.37 2 -4 -10 9.22 0.39 2 -4 10 8.91 0.39 0 4 -10 3.83 0.25 -4 0 -10 3.45 0.28 4 0 -10 3.53 0.23 0 -4 -10 3.37 0.28 0 -4 10 3.83 0.27 -4 2 -10 2.83 0.27 -2 -4 -10 2.92 0.27 4 -2 -10 3.08 0.23 4 -2 10 3.49 0.24 -2 -4 10 2.92 0.28 4 -4 -10 6.77 0.34 -4 -4 -10 6.99 0.39 4 -4 10 6.77 0.35 3 -5 -10 3.11 0.27 -5 -3 -10 2.98 0.31 3 -5 10 2.37 0.28 -1 5 -10 4.64 0.27 1 -5 -10 4.28 0.32 -5 -1 -10 4.85 0.34 1 -5 10 5.07 0.33 -5 1 -10 3.78 0.31 -1 -5 -10 3.86 0.30 5 -1 -10 3.84 0.26 -1 -5 10 3.95 0.31 -3 -5 -10 5.73 0.37 5 -3 -10 6.19 0.32 -3 -5 10 6.11 0.37 5 -3 10 5.24 0.31 -5 -5 -10 7.58 0.44 5 -5 -10 6.51 0.36 5 -5 10 6.68 0.39 4 -6 -10 4.01 0.31 -6 -4 -10 3.82 0.37 4 -6 10 3.67 0.34 2 -6 -10 1.96 0.24 -6 -2 -10 2.38 0.27 2 -6 10 1.88 0.24 0 -6 -10 7.42 0.39 -6 0 -10 7.61 0.42 0 -6 10 8.02 0.42 -2 -6 -10 6.93 0.40 6 -2 -10 6.92 0.34 -2 -6 10 7.25 0.42 -4 -6 -10 5.16 0.38 6 -4 -10 5.40 0.33 6 -4 10 4.46 0.33 -4 -6 10 5.17 0.40 -6 -6 -10 5.24 0.42 6 -6 -10 4.84 0.36 6 -6 10 5.64 0.40 5 -7 -10 3.49 0.33 -7 -5 -10 4.10 0.41 5 -7 10 3.68 0.38 -7 -3 -10 6.13 0.42 3 -7 -10 6.14 0.38 3 -7 10 5.56 0.40 1 -7 -10 4.58 0.35 -7 -1 -10 5.62 0.40 1 -7 10 5.43 0.39 -1 -7 -10 5.44 0.36 -7 1 -10 4.69 0.38 -1 -7 10 5.29 0.39 7 -3 -10 6.72 0.36 -3 -7 -10 6.17 0.42 7 -3 10 6.79 0.38 -3 -7 10 6.91 0.45 7 -5 -10 4.72 0.36 -5 -7 -10 4.32 0.40 7 -5 10 4.24 0.38 -5 -7 10 4.24 0.44 -8 -4 -10 5.28 0.45 4 -8 -10 4.68 0.37 4 -8 10 5.87 0.45 -8 -2 -10 4.31 0.41 2 -8 -10 4.47 0.36 2 -8 10 4.69 0.40 0 -8 -10 6.85 0.41 -8 0 -10 5.94 0.43 0 -8 10 6.31 0.45 -2 -8 -10 4.03 0.36 8 -2 10 4.55 0.34 -2 -8 10 4.29 0.41 -4 -8 -10 2.05 0.30 8 -4 -10 2.76 0.28 8 -4 10 2.44 0.29 -4 -8 10 3.24 0.40 -9 -3 -10 4.82 0.44 3 -9 -10 5.07 0.41 3 -9 10 4.40 0.47 -9 -1 -10 2.38 0.30 1 -9 -10 2.74 0.32 1 -9 10 2.68 0.37 -1 -9 -10 2.53 0.32 -1 -9 10 3.93 0.42 -3 -9 -10 0.76 0.23 9 -3 10 1.65 0.26 -3 -9 10 1.24 0.29 0 1 -11 0.63 0.17 0 -1 -11 0.66 0.17 1 0 -11 0.79 0.16 -1 0 -11 0.55 0.17 -1 2 -11 1.43 0.20 2 1 -11 1.36 0.19 1 -2 -11 1.13 0.19 -2 -1 -11 1.52 0.21 -2 -1 11 1.64 0.19 1 -2 11 1.57 0.19 1 2 -11 0.83 0.17 -1 -2 -11 0.85 0.19 2 -1 -11 0.87 0.18 -2 1 -11 1.14 0.20 -2 3 -11 0.96 0.19 2 -3 -11 1.10 0.20 -3 -2 -11 0.90 0.20 -3 -2 11 1.36 0.21 2 -3 11 1.04 0.18 0 3 -11 1.03 0.23 3 0 -11 0.60 0.20 0 -3 -11 0.91 0.18 -3 0 -11 0.69 0.19 0 -3 11 0.59 0.17 -3 0 11 1.07 0.17 -3 2 -11 0.34 0.17 -2 -3 -11 0.20 0.17 3 -2 -11 0.21 0.16 3 -2 11 0.24 0.15 -2 -3 11 0.10 0.15 -3 4 -11 0.14 0.19 -4 -3 -11 0.25 0.17 3 -4 -11 0.09 0.16 -4 -3 11 0.24 0.19 3 -4 11 0.40 0.16 -1 4 -11 0.35 0.18 -4 -1 -11 0.29 0.19 1 -4 -11 0.14 0.17 1 -4 11 0.16 0.17 4 -1 -11 0.04 0.16 -1 -4 -11 0.14 0.17 -4 1 -11 0.15 0.17 -1 -4 11 0.30 0.17 -3 -4 -11 0.69 0.19 4 -3 -11 0.99 0.19 -4 3 -11 0.91 0.21 -3 -4 11 1.11 0.22 4 -3 11 0.80 0.18 4 -5 -11 0.68 0.19 -5 -4 -11 0.60 0.20 -4 5 -11 0.59 0.21 4 -5 11 0.44 0.21 -5 -2 -11 0.22 0.17 2 -5 -11 0.19 0.17 -2 5 -11 -0.06 0.18 2 -5 11 -0.04 0.17 0 -5 -11 0.25 0.17 -5 0 -11 0.88 0.21 0 -5 11 0.78 0.21 5 -2 -11 1.55 0.21 -2 -5 -11 1.62 0.25 -5 2 -11 1.61 0.25 -2 -5 11 1.53 0.26 -4 -5 -11 2.41 0.29 5 -4 -11 2.50 0.26 -5 4 -11 2.53 0.28 5 -4 11 2.05 0.26 -4 -5 11 1.63 0.27 5 -6 -11 0.04 0.19 -6 -5 -11 0.45 0.24 5 -6 11 0.20 0.23 -6 -3 -11 0.40 0.22 -3 6 -11 0.53 0.22 3 -6 -11 0.69 0.20 3 -6 11 0.62 0.22 1 -6 -11 0.99 0.21 -6 -1 -11 1.46 0.26 1 -6 11 1.16 0.25 -1 -6 -11 1.75 0.25 -6 1 -11 1.28 0.25 -1 -6 11 1.60 0.26 -3 -6 -11 1.09 0.25 -6 3 -11 0.59 0.22 6 -3 -11 1.22 0.23 6 -3 11 1.29 0.22 -3 -6 11 0.81 0.23 6 -5 -11 0.97 0.23 -5 -6 -11 0.71 0.25 6 -5 11 0.64 0.23 -5 -6 11 0.80 0.28 2 -7 -11 0.96 0.23 -7 -2 -11 1.01 0.26 2 -7 11 1.24 0.27 0 -7 -11 0.99 0.23 -7 0 -11 1.04 0.25 0 -7 11 1.28 0.27 -2 -7 -11 1.03 0.23 -7 2 -11 0.97 0.24 -2 -7 11 1.31 0.30 7 -2 11 0.82 0.21 0 0 -12 18.60 0.63 -1 -1 -12 9.71 0.45 1 -1 -12 8.77 0.42 -1 1 -12 9.40 0.43 1 1 -12 10.04 0.43 -2 0 -12 8.86 0.44 0 -2 -12 9.18 0.43 2 0 -12 9.08 0.42 0 2 -12 9.22 0.43 2 -2 -12 6.60 0.38 -2 -2 -12 6.80 0.41 -2 2 -12 7.70 0.40 -2 -2 12 7.50 0.37 1 -3 -12 5.63 0.37 -3 -1 -12 6.05 0.41 -1 3 -12 5.82 0.38 -3 -1 12 6.34 0.34 1 -3 12 6.74 0.37 -1 -3 -12 8.81 0.46 -3 1 -12 8.68 0.45 3 -1 -12 8.86 0.40 -1 -3 12 9.41 0.43 3 -3 -12 3.82 0.33 -3 3 -12 4.00 0.36 -3 -3 -12 3.89 0.36 -3 -3 12 3.75 0.35 3 -3 12 4.49 0.33 -4 -2 -12 3.62 0.36 -2 4 -12 3.31 0.36 2 -4 -12 3.96 0.35 -4 -2 12 4.04 0.35 2 -4 12 4.06 0.35 0 -4 -12 3.60 0.33 -4 0 -12 3.27 0.37 -4 0 12 3.93 0.30 0 -4 12 3.96 0.35 4 -2 -12 8.16 0.41 -2 -4 -12 8.56 0.47 -4 2 -12 8.58 0.47 -2 -4 12 8.58 0.46 1 -5 -12 4.62 0.36 -5 -1 -12 5.52 0.43 1 -5 12 4.82 0.40 -5 1 -12 11.40 0.54 -1 -5 -12 9.91 0.49 -1 -5 12 10.96 0.54 0 0 0 0.00 0.00 ; _shelx_hkl_checksum 74776 _olex2_submission_special_instructions 'No special instructions were received' loop_ _space_group_symop_operation_xyz 'x, y, z' '-y, x, z' '-x, -y, z' 'y, -x, z' 'x+1/2, y+1/2, z+1/2' '-y+1/2, x+1/2, z+1/2' '-x+1/2, -y+1/2, z+1/2' 'y+1/2, -x+1/2, z+1/2' '-x, -y, -z' 'y, -x, -z' 'x, y, -z' '-y, x, -z' '-x+1/2, -y+1/2, -z+1/2' 'y+1/2, -x+1/2, -z+1/2' 'x+1/2, y+1/2, -z+1/2' '-y+1/2, x+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 0.5000 0.5000 0.0000 0.02045(15) Uani 1 8 d S T P A . N1 N 0.4389(2) 0.3325(2) 0.0000 0.0273(5) Uani 1 2 d S T P . . C1 C 0.4160(2) 0.2695(2) 0.1237(3) 0.0352(5) Uani 1 1 d . . . . . O3 O 0.3586(3) 0.1679(3) 0.5000 0.0592(8) Uani 1 2 d S T P . . O1 O 0.4277(2) 0.3073(2) 0.2469(2) 0.0586(6) Uani 1 1 d . . . . . C2 C 0.3752(3) 0.1476(2) 0.0831(3) 0.0446(6) Uani 1 1 d . . . . . H2A H 0.2966 0.1324 0.1209 0.053 Uiso 1 1 calc R . . . . H2B H 0.4289 0.0882 0.1209 0.053 Uiso 1 1 calc R . . . . H3 H 0.383(3) 0.219(3) 0.411(5) 0.053 Uiso 1 1 d R . . . . Ag2 Ag 0.5000 0.5000 0.32471(9) 0.0480(2) Uani 0.5 4 d DS T P . . O2 O 0.5000 0.5000 0.4304(8) 0.081(4) Uani 0.5 4 d DS T P A 1 H2 H 0.454(19) 0.441(14) 0.3585(17) 0.090 Uiso 0.25 1 d D . . B 1 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 0.02023(16) 0.02023(16) 0.0209(2) 0.000 0.000 0.000 N1 0.0278(11) 0.0228(11) 0.0313(12) 0.000 0.000 -0.0027(8) C1 0.0386(12) 0.0285(10) 0.0384(12) 0.0045(9) -0.0003(10) -0.0030(8) O3 0.0591(19) 0.062(2) 0.057(2) 0.000 0.000 -0.0125(16) O1 0.0923(18) 0.0482(11) 0.0352(10) 0.0027(9) -0.0028(11) -0.0161(11) C2 0.0506(14) 0.0272(10) 0.0558(16) 0.0080(11) 0.0009(12) -0.0086(10) Ag2 0.0551(3) 0.0551(3) 0.0339(5) 0.000 0.000 0.000 O2 0.116(6) 0.116(6) 0.013(4) 0.000 0.000 0.000 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' 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' 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 N1 180.0 . 9_665 ? N1 Ag1 N1 90.000(11) 9_665 2_655 ? N1 Ag1 N1 90.000(11) . 2_655 ? N1 Ag1 N1 90.000(11) . 10_565 ? N1 Ag1 N1 90.000(11) 9_665 10_565 ? N1 Ag1 N1 180.0 10_565 2_655 ? N1 Ag1 Ag2 90.0 2_655 . ? N1 Ag1 Ag2 90.0 9_665 . ? N1 Ag1 Ag2 90.0 . . ? N1 Ag1 Ag2 90.0 10_565 9_665 ? N1 Ag1 Ag2 90.0 10_565 . ? N1 Ag1 Ag2 90.0 2_655 9_665 ? N1 Ag1 Ag2 90.0 . 9_665 ? N1 Ag1 Ag2 90.0 9_665 9_665 ? Ag2 Ag1 Ag2 180.0 9_665 . ? C1 N1 Ag1 123.85(14) 11 . ? C1 N1 Ag1 123.85(14) . . ? C1 N1 C1 112.3(3) 11 . ? N1 C1 C2 109.5(2) . . ? O1 C1 N1 124.5(2) . . ? O1 C1 C2 126.0(3) . . ? C1 O1 Ag2 128.62(18) . . ? C1 C2 C2 104.31(16) . 11 ? C1 C2 H2A 110.9 . . ? C1 C2 H2B 110.9 . . ? C2 C2 H2A 110.9 11 . ? C2 C2 H2B 110.9 11 . ? H2A C2 H2B 108.9 . . ? Ag1 Ag2 Ag2 180.0 . 9_666 ? Ag1 Ag2 H2 110.1(9) . . ? O1 Ag2 Ag1 73.00(5) 2_655 . ? O1 Ag2 Ag1 73.00(5) . . ? O1 Ag2 Ag1 73.00(5) 4_565 . ? O1 Ag2 Ag1 73.00(5) 3_665 . ? O1 Ag2 O1 146.00(11) 3_665 . ? O1 Ag2 O1 85.10(3) 2_655 . ? O1 Ag2 O1 85.10(3) 3_665 2_655 ? O1 Ag2 O1 85.10(3) 4_565 . ? O1 Ag2 O1 85.10(3) 3_665 4_565 ? O1 Ag2 O1 146.00(11) 4_565 2_655 ? O1 Ag2 Ag2 107.00(5) . 9_666 ? O1 Ag2 Ag2 107.00(5) 2_655 9_666 ? O1 Ag2 Ag2 107.00(5) 4_565 9_666 ? O1 Ag2 Ag2 107.00(5) 3_665 9_666 ? O1 Ag2 H2 111(10) 2_655 . ? O1 Ag2 H2 41(7) . . ? O1 Ag2 H2 164(10) 3_665 . ? O1 Ag2 H2 81(10) 4_565 . ? Ag2 Ag2 H2 69.9(9) 9_666 . ? O2 Ag2 Ag1 180.0 9_666 . ? O2 Ag2 Ag1 180.0 . . ? O2 Ag2 O1 107.00(5) 9_666 4_565 ? O2 Ag2 O1 107.00(5) 9_666 3_665 ? O2 Ag2 O1 107.00(5) . . ? O2 Ag2 O1 107.00(5) . 4_565 ? O2 Ag2 O1 107.00(5) 9_666 . ? O2 Ag2 O1 107.00(5) 9_666 2_655 ? O2 Ag2 O1 107.00(5) . 2_655 ? O2 Ag2 O1 107.00(5) . 3_665 ? O2 Ag2 Ag2 0.000(1) 9_666 9_666 ? O2 Ag2 Ag2 0.000(2) . 9_666 ? O2 Ag2 O2 0.000(1) . 9_666 ? O2 Ag2 H2 69.9(9) 9_666 . ? O2 Ag2 H2 69.9(9) . . ? Ag2 O2 Ag2 180.0 . 9_666 ? Ag2 O2 O2 180.0 . 9_666 ? Ag2 O2 H2 52.0(8) . . ? Ag2 O2 H2 128.0(8) 9_666 . ? O2 O2 Ag2 0.000(1) 9_666 9_666 ? O2 O2 H2 128.0(8) 9_666 . ? 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 2.018(2) . ? Ag1 N1 2.018(2) 2_655 ? Ag1 N1 2.018(2) 9_665 ? Ag1 N1 2.018(2) 10_565 ? Ag1 Ag2 2.9724(13) 9_665 ? Ag1 Ag2 2.9725(13) . ? N1 C1 1.363(3) 11 ? N1 C1 1.363(3) . ? C1 O1 1.214(3) . ? C1 C2 1.502(3) . ? O3 H3 1.04(4) . ? O1 Ag2 2.436(2) . ? C2 C2 1.521(6) 11 ? C2 H2A 0.9700 . ? C2 H2B 0.9700 . ? Ag2 O1 2.436(2) 3_665 ? Ag2 O1 2.436(2) 2_655 ? Ag2 O1 2.436(2) 4_565 ? Ag2 Ag2 3.2094(19) 9_666 ? Ag2 O2 0.968(7) . ? Ag2 O2 2.242(7) 9_666 ? Ag2 H2 0.899(10) . ? O2 Ag2 2.242(7) 9_666 ? O2 O2 1.274(15) 9_666 ? O2 H2 1.070(10) . ? 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 N1 C1 O1 1.4(4) . . . . ? Ag1 N1 C1 C2 -178.39(18) . . . . ? N1 C1 O1 Ag2 -2.3(4) . . . . ? N1 C1 C2 C2 -0.8(2) . . . 11 ? C1 N1 C1 O1 -178.76(17) 11 . . . ? C1 N1 C1 C2 1.5(4) 11 . . . ? O1 C1 C2 C2 179.4(2) . . . 11 ? C2 C1 O1 Ag2 177.44(19) . . . . ?