#------------------------------------------------------------------------------ #$Date: 2024-01-06 09:59:30 +0200 (Sat, 06 Jan 2024) $ #$Revision: 288794 $ #$URL: file:///home/coder/svn-repositories/cod/cif/7/24/76/7247644.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_7247644 loop_ _publ_author_name 'Wu, Qiong' 'Chai, Yingying' 'Huang, Ridong' 'Chen, Hai' 'He, Yang' _publ_section_title ; A linear CH+--NO3− base pair motif promoted by AgNO3 mediated proton transfer between guanosine and cytidine ; _journal_issue 47 _journal_name_full CrystEngComm _journal_page_first 6549 _journal_page_last 6555 _journal_paper_doi 10.1039/D3CE00916E _journal_volume 25 _journal_year 2023 _chemical_formula_moiety 'C9 H13 Ag N4 O8' _chemical_formula_sum 'C9 H13 Ag N4 O8' _chemical_formula_weight 413.10 _chemical_name_systematic 'Cytidine and silver nitrate' _space_group_crystal_system orthorhombic _space_group_IT_number 19 _space_group_name_Hall 'P 2ac 2ab' _space_group_name_H-M_alt 'P 21 21 21' _atom_sites_solution_hydrogens geom _atom_sites_solution_primary iterative _audit_creation_date 2021-09-06 _audit_creation_method ; Olex2 1.2 (compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506) ; _audit_update_record ; 2022-02-07 deposited with the CCDC. 2023-11-01 downloaded from the CCDC. ; _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 4.6969(3) _cell_length_b 15.1122(11) _cell_length_c 17.3305(12) _cell_measurement_reflns_used 9964 _cell_measurement_temperature 100 _cell_measurement_theta_max 26.761 _cell_measurement_theta_min 2.780 _cell_volume 1230.13(15) _computing_cell_refinement 'SAINT V8.40B (?, 2016)' _computing_data_reduction 'SAINT V8.40B (?, 2016)' _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 100.0 _diffrn_measured_fraction_theta_full 0.985 _diffrn_measured_fraction_theta_max 0.986 _diffrn_measurement_device_type 'Bruker APEX-II CCD' _diffrn_measurement_method '\f and \w scans' _diffrn_radiation_type synchrotron _diffrn_radiation_wavelength 0.72929 _diffrn_reflns_av_R_equivalents 0.0526 _diffrn_reflns_av_unetI/netI 0.0347 _diffrn_reflns_Laue_measured_fraction_full 0.985 _diffrn_reflns_Laue_measured_fraction_max 0.986 _diffrn_reflns_limit_h_max 5 _diffrn_reflns_limit_h_min -5 _diffrn_reflns_limit_k_max 18 _diffrn_reflns_limit_k_min -18 _diffrn_reflns_limit_l_max 21 _diffrn_reflns_limit_l_min -21 _diffrn_reflns_number 16250 _diffrn_reflns_point_group_measured_fraction_full 0.989 _diffrn_reflns_point_group_measured_fraction_max 0.990 _diffrn_reflns_theta_full 25.949 _diffrn_reflns_theta_max 26.761 _diffrn_reflns_theta_min 2.780 _diffrn_standards_number 0 _exptl_absorpt_coefficient_mu 1.800 _exptl_absorpt_correction_T_max 0.0233 _exptl_absorpt_correction_T_min 0.0070 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details 'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1731 before and 0.0716 after correction. The Ratio of minimum to maximum transmission is 0.3004. The \l/2 correction factor is Not present.' _exptl_crystal_colour colourless _exptl_crystal_colour_primary colourless _exptl_crystal_density_diffrn 2.231 _exptl_crystal_description needle _exptl_crystal_F_000 824 _exptl_crystal_size_max 0.08 _exptl_crystal_size_mid 0.02 _exptl_crystal_size_min 0.01 _refine_diff_density_max 0.960 _refine_diff_density_min -0.681 _refine_diff_density_rms 0.172 _refine_ls_abs_structure_details ; Flack x determined using 888 quotients [(I+)-(I-)]/[(I+)+(I-)] (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259). ; _refine_ls_abs_structure_Flack 0.006(15) _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.162 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 202 _refine_ls_number_reflns 2401 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.162 _refine_ls_R_factor_all 0.0372 _refine_ls_R_factor_gt 0.0358 _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^)+(0.0793P)^2^] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.1124 _refine_ls_wR_factor_ref 0.1146 _reflns_Friedel_coverage 0.680 _reflns_Friedel_fraction_full 0.994 _reflns_Friedel_fraction_max 0.995 _reflns_number_gt 2269 _reflns_number_total 2401 _reflns_threshold_expression 'I > 2\s(I)' _iucr_refine_instructions_details ; TITL ANGO3_0m_a.res in P2(1)2(1)2(1) ango3_0m_a.res created by SHELXL-2018/3 at 20:12:40 on 06-Sep-2021 REM Old TITL ANGO3_0m in P2(1)2(1)2(1) REM SHELXT solution in P2(1)2(1)2(1): R1 0.095, Rweak 0.015, Alpha 0.037 REM 0.447 for 22 systematic absences, Orientation as input REM Flack x = 0.016 ( 0.021 ) from 898 Parsons' quotients REM Formula found by SHELXT: C9 Ag N6 O6 CELL 0.72929 4.6969 15.1122 17.3305 90 90 90 ZERR 4 0.0003 0.0011 0.0012 0 0 0 LATT -1 SYMM 0.5-X,-Y,0.5+Z SYMM -X,0.5+Y,0.5-Z SYMM 0.5+X,0.5-Y,-Z SFAC C H Ag N O DISP Ag -0.8238 1.1495 5060.2428 DISP C 0.0037 0.0017 12.0603 DISP H -0 0 0.625 DISP N 0.007 0.0034 20.6952 DISP O 0.0123 0.0065 34.4758 UNIT 36 52 4 16 32 L.S. 10 PLAN 5 SIZE 0.01 0.02 0.08 TEMP -173.15 CONF BOND LIST 4 MORE -1 BOND $H fmap 2 acta OMIT 0 2 5 OMIT 0 9 1 REM REM REM WGHT 0.079300 FVAR 0.56974 AG01 3 0.486029 0.193558 0.981002 11.00000 0.03093 0.03024 = 0.01683 0.00356 -0.00395 -0.00054 O1 5 0.371135 0.270675 0.877342 11.00000 0.02592 0.02941 = 0.01818 0.00251 -0.00032 0.00407 O5 5 0.587107 0.175514 0.686529 11.00000 0.03283 0.03222 = 0.01627 0.00225 0.00003 0.00864 AFIX 147 H5 2 0.685537 0.165907 0.726120 11.00000 -1.50000 AFIX 0 O2 5 0.958015 0.126283 0.948892 11.00000 0.03239 0.04418 = 0.01332 -0.00177 0.00051 -0.00535 N3 4 0.263471 0.368656 0.785128 11.00000 0.02855 0.02378 = 0.01306 0.00025 0.00008 -0.00046 O6 5 0.189364 0.191978 0.576066 11.00000 0.02342 0.03095 = 0.02118 -0.00609 0.00177 -0.00037 AFIX 147 H6 2 0.348017 0.178929 0.556805 11.00000 -1.50000 AFIX 0 N2 4 0.022690 0.370784 0.905101 11.00000 0.02645 0.02728 = 0.01595 0.00070 0.00257 -0.00334 O8 5 0.535328 0.374562 0.670095 11.00000 0.02444 0.03219 = 0.01341 0.00057 -0.00198 -0.00541 O7 5 0.193868 0.378178 0.480070 11.00000 0.02266 0.03282 = 0.01840 -0.00366 -0.00107 0.00311 AFIX 147 H7 2 0.338406 0.365252 0.453845 11.00000 -1.50000 AFIX 0 N4 4 1.001510 0.111752 0.877144 11.00000 0.02974 0.03106 = 0.01951 -0.00079 -0.00127 -0.00347 O4 5 1.212281 0.067845 0.857898 11.00000 0.03775 0.03552 = 0.03904 -0.00818 0.00174 0.00517 O3 5 0.836434 0.144303 0.829693 11.00000 0.04075 0.06627 = 0.02690 0.00135 -0.00977 0.01502 N1 4 -0.321479 0.475779 0.927884 11.00000 0.03161 0.02924 = 0.02357 -0.00039 0.00491 0.00046 AFIX 93 H1A 2 -0.356399 0.450428 0.972606 11.00000 -1.20000 H1B 2 -0.418662 0.522862 0.913778 11.00000 -1.20000 AFIX 0 C1 1 -0.121903 0.442946 0.881629 11.00000 0.02609 0.02547 = 0.02219 -0.00438 0.00160 0.00043 C9 1 0.280639 0.408615 0.554685 11.00000 0.02409 0.02835 = 0.01561 -0.00208 -0.00019 -0.00279 AFIX 23 H9A 2 0.112353 0.430811 0.583118 11.00000 -1.20000 H9B 2 0.416089 0.458326 0.548639 11.00000 -1.20000 AFIX 0 C8 1 0.420946 0.335229 0.600940 11.00000 0.02483 0.03181 = 0.00913 -0.00540 -0.00161 0.00037 AFIX 13 H8 2 0.579300 0.308719 0.570065 11.00000 -1.20000 AFIX 0 C4 1 0.222008 0.334633 0.858448 11.00000 0.02845 0.02676 = 0.01029 0.00131 -0.00124 -0.00240 C5 1 0.476352 0.321852 0.735790 11.00000 0.01884 0.02661 = 0.01953 0.00026 0.00245 -0.00320 AFIX 13 H5A 2 0.655351 0.311508 0.765701 11.00000 -1.20000 AFIX 0 C2 1 -0.060130 0.484019 0.809132 11.00000 0.03503 0.02323 = 0.01771 0.00347 -0.00119 0.00382 AFIX 43 H2 2 -0.150850 0.537543 0.794231 11.00000 -1.20000 AFIX 0 C3 1 0.130148 0.444389 0.762952 11.00000 0.04139 0.02930 = 0.01583 0.00379 -0.00119 -0.00056 AFIX 43 H3 2 0.172432 0.469568 0.714050 11.00000 -1.20000 AFIX 0 C7 1 0.223971 0.261893 0.629367 11.00000 0.02102 0.02676 = 0.02036 -0.00399 0.00090 -0.00091 AFIX 13 H7A 2 0.032891 0.288054 0.640649 11.00000 -1.20000 AFIX 0 C6 1 0.360422 0.233357 0.705269 11.00000 0.02717 0.02748 = 0.01453 0.00014 0.00183 -0.00287 AFIX 13 H6A 2 0.220201 0.205720 0.741387 11.00000 -1.20000 AFIX 0 HKLF 4 REM ANGO3_0m_a.res in P2(1)2(1)2(1) REM wR2 = 0.1146, GooF = S = 1.162, Restrained GooF = 1.162 for all data REM R1 = 0.0358 for 2269 Fo > 4sig(Fo) and 0.0372 for all 2401 data REM 202 parameters refined using 0 restraints END WGHT 0.0861 0.0000 REM Highest difference peak 0.960, deepest hole -0.681, 1-sigma level 0.172 Q1 1 0.3657 0.2290 1.0084 11.00000 0.05 0.96 Q2 1 0.3920 0.1415 0.9778 11.00000 0.05 0.95 Q3 1 0.5837 0.1379 0.9670 11.00000 0.05 0.80 Q4 1 0.6635 0.2411 0.9730 11.00000 0.05 0.70 Q5 1 0.5998 0.2144 1.0204 11.00000 0.05 0.66 REM The information below was added by Olex2. REM REM R1 = 0.0358 for 2269 Fo > 4sig(Fo) and 0.0372 for all 16343 data REM n/a parameters refined using n/a restraints REM Highest difference peak 0.96, deepest hole -0.68 REM Mean Shift 0, Max Shift 0.001. REM +++ Tabular Listing of Refinement Information +++ REM R1_all = 0.0372 REM R1_gt = 0.0358 REM wR_ref = 0.1146 REM GOOF = 1.162 REM Shift_max = 0.001 REM Shift_mean = 0 REM Reflections_all = 16343 REM Reflections_gt = 2269 REM Parameters = n/a REM Hole = -0.68 REM Peak = 0.96 REM Flack = 0.006(15) ; _cod_data_source_file d3ce00916e2.cif _cod_data_source_block ango3_0m_a _cod_depositor_comments 'Adding full bibliography for 7247643--7247644.cif.' _cod_database_code 7247644 _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_max 0.982 _shelx_estimated_absorpt_t_min 0.869 _olex2_refinement_description ; 1. Fixed Uiso At 1.2 times of: All C(H) groups, All C(H,H) groups, All N(H,H) groups At 1.5 times of: All O(H) groups 2.a Ternary CH refined with riding coordinates: C8(H8), C5(H5A), C7(H7A), C6(H6A) 2.b Secondary CH2 refined with riding coordinates: C9(H9A,H9B) 2.c Aromatic/amide H refined with riding coordinates: C2(H2), C3(H3) 2.d X=CH2 refined with riding coordinates: N1(H1A,H1B) 2.e Idealised tetrahedral OH refined as rotating group: O5(H5), O6(H6), O7(H7) ; _olex2_submission_special_instructions 'No special instructions were received' loop_ _space_group_symop_operation_xyz 'x, y, z' '-x+1/2, -y, z+1/2' '-x, y+1/2, -z+1/2' 'x+1/2, -y+1/2, -z' 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 Ag01 Ag 0.48603(11) 0.19356(3) 0.98100(3) 0.0260(2) Uani 1 1 d . . . . . O1 O 0.3711(11) 0.2707(3) 0.8773(3) 0.0245(10) Uani 1 1 d . . . . . O5 O 0.5871(11) 0.1755(3) 0.6865(3) 0.0271(11) Uani 1 1 d . . . . . H5 H 0.685537 0.165907 0.726120 0.041 Uiso 1 1 calc GR . . . . O2 O 0.9580(12) 0.1263(4) 0.9489(3) 0.0300(11) Uani 1 1 d . . . . . N3 N 0.2635(14) 0.3687(4) 0.7851(3) 0.0218(12) Uani 1 1 d . . . . . O6 O 0.1894(10) 0.1920(4) 0.5761(3) 0.0252(10) Uani 1 1 d . . . . . H6 H 0.348017 0.178929 0.556805 0.038 Uiso 1 1 calc GR . . . . N2 N 0.0227(14) 0.3708(4) 0.9051(3) 0.0232(11) Uani 1 1 d . . . . . O8 O 0.5353(11) 0.3746(3) 0.6701(2) 0.0233(10) Uani 1 1 d . . . . . O7 O 0.1939(10) 0.3782(3) 0.4801(3) 0.0246(10) Uani 1 1 d . . . . . H7 H 0.338406 0.365252 0.453845 0.037 Uiso 1 1 calc GR . . . . N4 N 1.0015(15) 0.1118(4) 0.8771(3) 0.0268(12) Uani 1 1 d . . . . . O4 O 1.2123(13) 0.0678(4) 0.8579(3) 0.0374(13) Uani 1 1 d . . . . . O3 O 0.8364(14) 0.1443(5) 0.8297(3) 0.0446(16) Uani 1 1 d . . . . . N1 N -0.3215(13) 0.4758(4) 0.9279(3) 0.0281(14) Uani 1 1 d . . . . . H1A H -0.356399 0.450428 0.972606 0.034 Uiso 1 1 calc R . . . . H1B H -0.418662 0.522862 0.913778 0.034 Uiso 1 1 calc R . . . . C1 C -0.1219(16) 0.4429(5) 0.8816(4) 0.0246(14) Uani 1 1 d . . . . . C9 C 0.2806(15) 0.4086(5) 0.5547(4) 0.0227(14) Uani 1 1 d . . . . . H9A H 0.112353 0.430811 0.583118 0.027 Uiso 1 1 calc R . . . . H9B H 0.416089 0.458326 0.548639 0.027 Uiso 1 1 calc R . . . . C8 C 0.4209(15) 0.3352(5) 0.6009(4) 0.0219(14) Uani 1 1 d . . . . . H8 H 0.579300 0.308719 0.570065 0.026 Uiso 1 1 calc R . . . . C4 C 0.2220(16) 0.3346(5) 0.8584(4) 0.0218(14) Uani 1 1 d . . . . . C5 C 0.4764(15) 0.3219(4) 0.7358(4) 0.0217(13) Uani 1 1 d . . . . . H5A H 0.655351 0.311508 0.765701 0.026 Uiso 1 1 calc R . . . . C2 C -0.0601(16) 0.4840(4) 0.8091(4) 0.0253(15) Uani 1 1 d . . . . . H2 H -0.150850 0.537543 0.794231 0.030 Uiso 1 1 calc R . . . . C3 C 0.1301(18) 0.4444(5) 0.7630(4) 0.0288(16) Uani 1 1 d . . . . . H3 H 0.172432 0.469568 0.714050 0.035 Uiso 1 1 calc R . . . . C7 C 0.2240(15) 0.2619(5) 0.6294(4) 0.0227(13) Uani 1 1 d . . . . . H7A H 0.032891 0.288054 0.640649 0.027 Uiso 1 1 calc R . . . . C6 C 0.3604(16) 0.2334(5) 0.7053(4) 0.0231(14) Uani 1 1 d . . . . . H6A H 0.220201 0.205720 0.741387 0.028 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 Ag01 0.0309(3) 0.0302(3) 0.0168(3) 0.00356(17) -0.0039(2) -0.0005(3) O1 0.026(3) 0.029(2) 0.018(2) 0.0025(19) 0.000(2) 0.004(2) O5 0.033(3) 0.032(3) 0.016(2) 0.0022(19) 0.000(2) 0.009(2) O2 0.032(3) 0.044(3) 0.0133(19) -0.0018(19) 0.001(2) -0.005(2) N3 0.029(3) 0.024(3) 0.013(3) 0.000(2) 0.000(2) 0.000(2) O6 0.023(2) 0.031(3) 0.021(2) -0.006(2) 0.0018(19) 0.000(2) N2 0.026(3) 0.027(3) 0.016(2) 0.001(2) 0.003(2) -0.003(3) O8 0.024(2) 0.032(2) 0.013(2) 0.0006(17) -0.0020(19) -0.005(2) O7 0.023(2) 0.033(3) 0.018(2) -0.004(2) -0.001(2) 0.003(2) N4 0.030(3) 0.031(3) 0.020(2) -0.001(2) -0.001(3) -0.003(3) O4 0.038(3) 0.036(3) 0.039(3) -0.008(2) 0.002(3) 0.005(3) O3 0.041(3) 0.066(4) 0.027(3) 0.001(3) -0.010(3) 0.015(3) N1 0.032(4) 0.029(3) 0.024(3) 0.000(2) 0.005(3) 0.000(3) C1 0.026(3) 0.025(3) 0.022(3) -0.004(3) 0.002(3) 0.000(3) C9 0.024(3) 0.028(3) 0.016(3) -0.002(3) 0.000(3) -0.003(3) C8 0.025(3) 0.032(3) 0.009(3) -0.005(2) -0.002(2) 0.000(3) C4 0.028(3) 0.027(3) 0.010(3) 0.001(2) -0.001(3) -0.002(3) C5 0.019(3) 0.027(3) 0.020(3) 0.000(2) 0.002(3) -0.003(3) C2 0.035(4) 0.023(3) 0.018(3) 0.003(2) -0.001(3) 0.004(3) C3 0.041(4) 0.029(4) 0.016(3) 0.004(3) -0.001(3) -0.001(3) C7 0.021(3) 0.027(3) 0.020(3) -0.004(3) 0.001(3) -0.001(3) C6 0.027(4) 0.027(3) 0.015(3) 0.000(3) 0.002(3) -0.003(3) loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0037 0.0017 '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 -0.8238 1.1495 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0070 0.0034 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0123 0.0065 '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 Ag01 Ag01 Ag01 104.19(3) 4_457 4_557 ? O1 Ag01 Ag01 94.03(15) . 4_557 ? O1 Ag01 Ag01 71.62(13) . 4_457 ? O1 Ag01 O2 104.48(18) . . ? O1 Ag01 N2 168.3(2) . 4_557 ? O2 Ag01 Ag01 168.92(13) . 4_457 ? O2 Ag01 Ag01 65.35(12) . 4_557 ? N2 Ag01 Ag01 89.61(17) 4_557 4_557 ? N2 Ag01 Ag01 96.67(16) 4_557 4_457 ? N2 Ag01 O2 87.2(2) 4_557 . ? C4 O1 Ag01 140.0(4) . . ? C6 O5 H5 109.5 . . ? N4 O2 Ag01 115.3(5) . . ? C4 N3 C5 116.3(6) . . ? C3 N3 C4 120.5(6) . . ? C3 N3 C5 123.0(6) . . ? C7 O6 H6 109.5 . . ? C1 N2 Ag01 126.0(5) . 4_457 ? C1 N2 C4 119.7(6) . . ? C4 N2 Ag01 114.3(4) . 4_457 ? C5 O8 C8 111.3(5) . . ? C9 O7 H7 109.5 . . ? O4 N4 O2 118.8(6) . . ? O3 N4 O2 118.7(7) . . ? O3 N4 O4 122.5(6) . . ? H1A N1 H1B 120.0 . . ? C1 N1 H1A 120.0 . . ? C1 N1 H1B 120.0 . . ? N2 C1 C2 120.9(6) . . ? N1 C1 N2 118.4(6) . . ? N1 C1 C2 120.7(6) . . ? O7 C9 H9A 109.3 . . ? O7 C9 H9B 109.3 . . ? O7 C9 C8 111.4(6) . . ? H9A C9 H9B 108.0 . . ? C8 C9 H9A 109.3 . . ? C8 C9 H9B 109.3 . . ? O8 C8 C9 107.4(5) . . ? O8 C8 H8 109.4 . . ? O8 C8 C7 104.9(5) . . ? C9 C8 H8 109.4 . . ? C9 C8 C7 116.0(6) . . ? C7 C8 H8 109.4 . . ? O1 C4 N3 116.9(6) . . ? O1 C4 N2 123.3(6) . . ? N2 C4 N3 119.7(6) . . ? N3 C5 H5A 109.9 . . ? N3 C5 C6 111.8(6) . . ? O8 C5 N3 108.9(5) . . ? O8 C5 H5A 109.9 . . ? O8 C5 C6 106.4(5) . . ? C6 C5 H5A 109.9 . . ? C1 C2 H2 121.1 . . ? C3 C2 C1 117.7(6) . . ? C3 C2 H2 121.1 . . ? N3 C3 H3 119.5 . . ? C2 C3 N3 120.9(7) . . ? C2 C3 H3 119.5 . . ? O6 C7 C8 113.7(5) . . ? O6 C7 H7A 108.7 . . ? O6 C7 C6 113.6(6) . . ? C8 C7 H7A 108.7 . . ? C8 C7 C6 103.2(5) . . ? C6 C7 H7A 108.7 . . ? O5 C6 C5 110.5(6) . . ? O5 C6 C7 107.0(6) . . ? O5 C6 H6A 112.4 . . ? C5 C6 H6A 112.4 . . ? C7 C6 C5 101.5(6) . . ? C7 C6 H6A 112.4 . . ? 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 Ag01 Ag01 2.9764(6) 4_557 ? Ag01 Ag01 2.9764(6) 4_457 ? Ag01 O1 2.208(5) . ? Ag01 O2 2.502(6) . ? Ag01 N2 2.207(5) 4_557 ? O1 C4 1.238(9) . ? O5 H5 0.8400 . ? O5 C6 1.415(9) . ? O2 N4 1.279(7) . ? N3 C4 1.385(8) . ? N3 C5 1.494(9) . ? N3 C3 1.360(10) . ? O6 H6 0.8400 . ? O6 C7 1.413(8) . ? N2 C1 1.348(9) . ? N2 C4 1.352(9) . ? O8 C8 1.442(7) . ? O8 C5 1.417(7) . ? O7 H7 0.8400 . ? O7 C9 1.432(8) . ? N4 O4 1.238(9) . ? N4 O3 1.233(9) . ? N1 H1A 0.8800 . ? N1 H1B 0.8800 . ? N1 C1 1.329(9) . ? C1 C2 1.431(10) . ? C9 H9A 0.9900 . ? C9 H9B 0.9900 . ? C9 C8 1.519(10) . ? C8 H8 1.0000 . ? C8 C7 1.525(10) . ? C5 H5A 1.0000 . ? C5 C6 1.538(9) . ? C2 H2 0.9500 . ? C2 C3 1.341(10) . ? C3 H3 0.9500 . ? C7 H7A 1.0000 . ? C7 C6 1.525(10) . ? C6 H6A 1.0000 . ? 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 Ag01 O1 C4 N3 168.2(5) . . . . ? Ag01 O1 C4 N2 -12.8(12) . . . . ? Ag01 O2 N4 O4 -170.3(5) . . . . ? Ag01 O2 N4 O3 11.9(8) . . . . ? Ag01 N2 C1 N1 -5.4(9) 4_457 . . . ? Ag01 N2 C1 C2 173.8(5) 4_457 . . . ? Ag01 N2 C4 O1 0.3(9) 4_457 . . . ? Ag01 N2 C4 N3 179.4(5) 4_457 . . . ? N3 C5 C6 O5 -156.5(5) . . . . ? N3 C5 C6 C7 90.3(6) . . . . ? O6 C7 C6 O5 42.8(8) . . . . ? O6 C7 C6 C5 158.6(6) . . . . ? N2 C1 C2 C3 5.1(11) . . . . ? O8 C8 C7 O6 -153.4(5) . . . . ? O8 C8 C7 C6 -29.9(7) . . . . ? O8 C5 C6 O5 84.7(6) . . . . ? O8 C5 C6 C7 -28.5(7) . . . . ? O7 C9 C8 O8 172.2(5) . . . . ? O7 C9 C8 C7 -70.9(7) . . . . ? N1 C1 C2 C3 -175.7(7) . . . . ? C1 N2 C4 O1 176.9(7) . . . . ? C1 N2 C4 N3 -4.0(10) . . . . ? C1 C2 C3 N3 -1.2(11) . . . . ? C9 C8 C7 O6 88.3(7) . . . . ? C9 C8 C7 C6 -148.2(6) . . . . ? C8 O8 C5 N3 -110.2(6) . . . . ? C8 O8 C5 C6 10.5(7) . . . . ? C8 C7 C6 O5 -80.8(7) . . . . ? C8 C7 C6 C5 35.0(7) . . . . ? C4 N3 C5 O8 -168.2(6) . . . . ? C4 N3 C5 C6 74.5(7) . . . . ? C4 N3 C3 C2 -5.1(11) . . . . ? C4 N2 C1 N1 178.4(7) . . . . ? C4 N2 C1 C2 -2.4(10) . . . . ? C5 N3 C4 O1 2.4(9) . . . . ? C5 N3 C4 N2 -176.8(6) . . . . ? C5 N3 C3 C2 179.8(7) . . . . ? C5 O8 C8 C9 136.1(6) . . . . ? C5 O8 C8 C7 12.2(7) . . . . ? C3 N3 C4 O1 -173.0(7) . . . . ? C3 N3 C4 N2 7.9(11) . . . . ? C3 N3 C5 O8 7.1(9) . . . . ? C3 N3 C5 C6 -110.2(7) . . . . ?