#------------------------------------------------------------------------------ #$Date: 2025-08-19 20:21:09 +0100 (Tue, 19 Aug 2025) $ #$Revision: 301810 $ #$URL: svn://www.crystallography.net/cod/cif/3/00/02/3000219.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_3000219 loop_ _publ_author_name 'Esteban-Parra, Gin\'es M' 'M\'endez-Arriaga, Jos\'e M' 'Rodr\'iguez-Di\'eguez, Antonio' 'Quir\'os, Miguel' 'Salas, Juan M' 'S\'anchez-Moreno, Manuel' _publ_section_title ; High antiparasitic activity of silver complexes of 5,7-dimethyl-1,2,4-triazolo[1,5 a]pyrimidine. ; _journal_name_full 'Journal of inorganic biochemistry' _journal_page_first 110810 _journal_paper_doi 10.1016/j.jinorgbio.2019.110810 _journal_volume 201 _journal_year 2019 _chemical_formula_moiety 'C14 H16 Ag2 N8 2+, 2(Cl O4 -), H2 O' _chemical_formula_sum 'C14 H18 Ag2 Cl2 N8 O9' _chemical_formula_weight 729.00 _space_group_crystal_system triclinic _space_group_IT_number 2 _space_group_name_Hall '-P 1' _space_group_name_H-M_alt 'P -1' _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _atom_sites_solution_hydrogens mixed _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _audit_creation_method SHELXL-2018/3 _cell_angle_alpha 100.5189(16) _cell_angle_beta 105.2550(16) _cell_angle_gamma 93.1937(17) _cell_formula_units_Z 2 _cell_length_a 8.9978(4) _cell_length_b 10.8619(5) _cell_length_c 12.0576(6) _cell_measurement_reflns_used 18425 _cell_measurement_temperature 100(2) _cell_measurement_theta_max 28.722 _cell_measurement_theta_min 2.879 _cell_volume 1111.09(9) _computing_cell_refinement 'Bruker ApexII' _computing_data_collection 'Bruker ApexII' _computing_data_reduction 'Bruker ApexII' _computing_publication_material 'SHELXL-2018/3 (Sheldrick, 2018)' _computing_structure_refinement 'SHELXL-2018/3 (Sheldrick, 2018)' _computing_structure_solution 'SHELXL-2018/3 (Sheldrick, 2018)' _diffrn_ambient_temperature 100(2) _diffrn_measured_fraction_theta_full 0.998 _diffrn_measured_fraction_theta_max 0.994 _diffrn_measurement_device_type 'Bruler D8 Venture' _diffrn_measurement_method 'Phi and Omega Scans' _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71069 _diffrn_reflns_av_R_equivalents 0.0200 _diffrn_reflns_av_unetI/netI 0.0182 _diffrn_reflns_Laue_measured_fraction_full 0.998 _diffrn_reflns_Laue_measured_fraction_max 0.994 _diffrn_reflns_limit_h_max 11 _diffrn_reflns_limit_h_min -12 _diffrn_reflns_limit_k_max 14 _diffrn_reflns_limit_k_min -14 _diffrn_reflns_limit_l_max 16 _diffrn_reflns_limit_l_min -16 _diffrn_reflns_number 24977 _diffrn_reflns_point_group_measured_fraction_full 0.998 _diffrn_reflns_point_group_measured_fraction_max 0.994 _diffrn_reflns_theta_full 25.240 _diffrn_reflns_theta_max 28.749 _diffrn_reflns_theta_min 2.340 _diffrn_source 'fine-focus sealed tube' _exptl_absorpt_coefficient_mu 2.070 _exptl_absorpt_correction_T_max 0.7458 _exptl_absorpt_correction_T_min 0.7116 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details 'SADABS 2014/5' _exptl_crystal_colour colourless _exptl_crystal_density_diffrn 2.179 _exptl_crystal_description irregular _exptl_crystal_F_000 716 _exptl_crystal_size_max 0.210 _exptl_crystal_size_mid 0.180 _exptl_crystal_size_min 0.100 _refine_diff_density_max 2.349 _refine_diff_density_min -1.922 _refine_diff_density_rms 0.122 _refine_ls_extinction_coef . _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.059 _refine_ls_hydrogen_treatment mixed _refine_ls_matrix_type full _refine_ls_number_parameters 323 _refine_ls_number_reflns 5748 _refine_ls_number_restraints 83 _refine_ls_restrained_S_all 1.186 _refine_ls_R_factor_all 0.0366 _refine_ls_R_factor_gt 0.0326 _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^)+(0.0300P)^2^+4.0000P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0761 _refine_ls_wR_factor_ref 0.0796 _reflns_Friedel_coverage 0.000 _reflns_Friedel_fraction_full . _reflns_Friedel_fraction_max . _reflns_number_gt 5239 _reflns_number_total 5748 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file agperdmtp.cif _cod_data_source_block agperdmtp _cod_depositor_comments ; The following automatic conversions were performed: '_atom_sites_solution_secondary' value 'diffmap' was changed to 'difmap'. Automatic conversion script Id: cif_fix_values 6524 2018-11-02 12:15:13Z antanas Releasing structure 3000219 into public domain as published material. ; _cod_database_code 3000219 _cod_database_fobs_code 3000219 _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 0.670 _shelx_estimated_absorpt_t_max 0.820 _shelx_res_file ; TITL [Ag2(dmtp)2(ClO4)2][Ag2(dmtp)2(H2O)2]ClO42 agperdmtp.res created by SHELXL-2018/3 at 08:18:40 on 25-Jan-2019 REM reset to P-1 #2 CELL 0.71069 8.9978 10.8619 12.0576 100.5189 105.2550 93.1937 ZERR 2 0.0004 0.0005 0.0006 0.0016 0.0016 0.0017 LATT 1 SFAC C H N O Ag Cl UNIT 28 36 16 18 4 4 TEMP -173 SIZE 0.21 0.18 0.10 OMIT -1 1 0 OMIT -1 2 0 L.S. 10 PLAN 20 BOND $H EQIV $1 -x+1, -y, -z EQIV $2 x+1, y, z HTAB O1W O22_$1 HTAB O1W O22'_$2 HTAB O1W O22'_$1 FMAP 2 ACTA SADI CL2 O12 CL2 O22 CL2 O32 CL2 O12' CL2 O22' CL2 O32' SADI O12 O22 O12 O32 O22 O32 O12 O42 O22 O42 O32 O42 O12' O22' O12' = O32' O22' O32' O12' O42 O22' O42 O32' O42 DFIX 0.84 0.01 O1W H11W O1W H12W WGHT 0.030000 4.000000 FVAR 0.15394 AG1 5 0.493541 0.090570 0.108042 11.00000 0.02296 0.02061 = 0.01438 0.00152 0.00176 0.00589 AG2 5 0.944675 0.423000 0.079006 11.00000 0.01723 0.03874 = 0.01498 0.00537 -0.00232 -0.00662 N1A 3 1.452006 0.738986 0.215592 11.00000 0.01771 0.02359 = 0.01925 0.00541 0.00380 -0.00550 C2A 1 1.362858 0.712053 0.106282 11.00000 0.01990 0.02820 = 0.01785 0.00877 0.00341 -0.00462 AFIX 43 H2A 2 1.384574 0.750882 0.046945 11.00000 -1.20000 AFIX 0 N3A 3 1.237929 0.625276 0.083725 11.00000 0.01464 0.02493 = 0.01419 0.00487 0.00189 -0.00312 C3AA 1 1.249210 0.593965 0.186773 11.00000 0.01175 0.01850 = 0.01264 0.00124 0.00200 0.00056 N4A 3 1.155492 0.510638 0.214936 11.00000 0.01276 0.01648 = 0.01377 0.00338 0.00166 0.00048 C5A 1 1.194391 0.496614 0.326816 11.00000 0.01371 0.01757 = 0.01545 0.00387 0.00315 0.00350 C6A 1 1.325350 0.567085 0.411785 11.00000 0.01640 0.02078 = 0.01288 0.00369 0.00257 0.00299 AFIX 43 H6A 2 1.348339 0.555592 0.490522 11.00000 -1.20000 AFIX 0 C7A 1 1.419975 0.651990 0.382287 11.00000 0.01299 0.01697 = 0.01356 -0.00071 0.00214 0.00269 N8A 3 1.377783 0.662027 0.267376 11.00000 0.01282 0.01730 = 0.01358 0.00162 0.00328 -0.00106 C51A 1 1.094320 0.402828 0.359586 11.00000 0.02082 0.03020 = 0.02274 0.01163 0.00235 -0.00480 AFIX 137 H51D 2 0.985367 0.406489 0.319124 11.00000 -1.50000 H51E 2 1.109403 0.422488 0.444686 11.00000 -1.50000 H51F 2 1.122614 0.318052 0.336420 11.00000 -1.50000 AFIX 0 C71A 1 1.560503 0.730755 0.462729 11.00000 0.01614 0.02474 = 0.01512 -0.00253 0.00052 -0.00195 AFIX 137 H71D 2 1.651738 0.706792 0.437508 11.00000 -1.50000 H71E 2 1.572757 0.717759 0.542831 11.00000 -1.50000 H71F 2 1.549808 0.819725 0.460965 11.00000 -1.50000 AFIX 0 N1B 3 0.827181 -0.294145 0.111381 11.00000 0.02076 0.01894 = 0.02809 -0.00237 0.00208 0.00625 C2B 1 0.742752 -0.268832 0.012958 11.00000 0.02208 0.02266 = 0.02527 -0.00506 0.00247 0.00695 AFIX 43 H2B 2 0.735351 -0.320285 -0.061420 11.00000 -1.20000 AFIX 0 N3B 3 0.666400 -0.164161 0.024139 11.00000 0.01680 0.01991 = 0.01705 -0.00048 0.00260 0.00424 C3AB 1 0.706411 -0.119858 0.139509 11.00000 0.01283 0.01520 = 0.01793 0.00283 0.00330 0.00049 N4B 3 0.663189 -0.017568 0.199957 11.00000 0.01598 0.01739 = 0.01501 0.00230 0.00404 0.00195 C5B 1 0.720292 0.005693 0.316632 11.00000 0.01517 0.02315 = 0.01631 0.00362 0.00319 0.00199 C6B 1 0.818144 -0.074098 0.374240 11.00000 0.01619 0.02470 = 0.01682 0.00584 0.00192 -0.00039 AFIX 43 H6B 2 0.854513 -0.055523 0.457549 11.00000 -1.20000 AFIX 0 C7B 1 0.861608 -0.177682 0.312377 11.00000 0.01238 0.02044 = 0.02342 0.00869 0.00193 -0.00076 N8B 3 0.802763 -0.197338 0.193354 11.00000 0.01351 0.01579 = 0.02054 0.00262 0.00281 0.00152 C51B 1 0.677600 0.120568 0.384727 11.00000 0.04011 0.04271 = 0.01699 -0.00257 0.00064 0.02153 AFIX 137 H51A 2 0.738343 0.195276 0.378149 11.00000 -1.50000 H51B 2 0.699455 0.114497 0.467461 11.00000 -1.50000 H51C 2 0.566945 0.127422 0.353321 11.00000 -1.50000 AFIX 0 C71B 1 0.965110 -0.266846 0.362276 11.00000 0.02258 0.02566 = 0.03539 0.01403 -0.00152 0.00433 AFIX 137 H71A 2 0.911240 -0.352409 0.336371 11.00000 -1.50000 H71B 2 0.994032 -0.243631 0.448213 11.00000 -1.50000 H71C 2 1.058669 -0.263603 0.335320 11.00000 -1.50000 AFIX 0 CL1 6 0.615670 0.408594 0.224548 11.00000 0.02135 0.01742 = 0.01721 0.00081 0.00649 0.00094 O11 4 0.710668 0.319281 0.181287 11.00000 0.02994 0.03571 = 0.03018 -0.00404 0.00947 0.01281 O21 4 0.489964 0.341376 0.249805 11.00000 0.02678 0.04014 = 0.03582 0.00656 0.01170 -0.00749 O31 4 0.553110 0.478062 0.136193 11.00000 0.06131 0.04721 = 0.04414 0.02777 0.01878 0.02213 O41 4 0.707575 0.490742 0.330629 11.00000 0.04152 0.04334 = 0.02842 -0.01671 0.01072 -0.01629 CL2 6 0.185867 0.016214 0.268410 11.00000 0.03967 0.03060 = 0.03066 0.00526 0.01332 -0.01026 PART 1 O12 4 0.294337 -0.025040 0.365295 10.50000 0.06741 O22 4 0.122549 -0.097530 0.186466 10.50000 0.05700 O32 4 0.067464 0.081223 0.298786 10.50000 0.08044 PART 2 O22' 4 0.054762 -0.031366 0.163293 10.50000 0.05763 O12' 4 0.234922 -0.078856 0.322206 10.50000 0.07425 O32' 4 0.112714 0.093670 0.348048 10.50000 0.03334 PART 0 O42 4 0.282821 0.097841 0.232495 11.00000 0.04783 0.06953 = 0.06964 0.02460 0.03362 -0.01190 O1W 4 0.928526 0.179605 0.060731 11.00000 0.12858 0.04139 = 0.05476 0.01574 0.03774 0.03067 H11W 2 0.971029 0.140107 0.112532 11.00000 -1.20000 H12W 2 0.911787 0.126233 -0.002803 11.00000 -1.20000 HKLF 4 REM [Ag2(dmtp)2(ClO4)2][Ag2(dmtp)2(H2O)2]ClO42 REM wR2 = 0.0796, GooF = S = 1.059, Restrained GooF = 1.186 for all data REM R1 = 0.0326 for 5239 Fo > 4sig(Fo) and 0.0366 for all 5748 data REM 323 parameters refined using 83 restraints END WGHT 0.0302 4.0779 REM Highest difference peak 2.349, deepest hole -1.922, 1-sigma level 0.122 Q1 1 0.9146 0.4846 0.0859 11.00000 0.05 2.35 Q2 1 0.3585 -0.0202 0.3562 11.00000 0.05 1.80 Q3 1 0.0320 0.0581 0.2385 11.00000 0.05 1.39 Q4 1 0.2336 -0.0348 0.3641 11.00000 0.05 1.10 Q5 1 0.1378 -0.1254 0.2199 11.00000 0.05 1.07 Q6 1 0.1557 -0.0716 0.1415 11.00000 0.05 0.96 Q7 1 0.1869 0.0015 0.2121 11.00000 0.05 0.82 Q8 1 0.1177 0.0449 0.3461 11.00000 0.05 0.82 Q9 1 0.1857 -0.1112 0.2961 11.00000 0.05 0.61 Q10 1 0.0809 0.1207 0.3383 11.00000 0.05 0.56 Q11 1 0.6349 0.5154 0.1803 11.00000 0.05 0.54 Q12 1 0.3383 0.0398 0.2591 11.00000 0.05 0.54 Q13 1 0.7590 -0.0409 0.3416 11.00000 0.05 0.51 Q14 1 0.2603 0.0113 0.2967 11.00000 0.05 0.51 Q15 1 0.2179 0.0496 0.1592 11.00000 0.05 0.45 Q16 1 1.3610 0.6146 0.4002 11.00000 0.05 0.43 Q17 1 0.9723 0.3179 0.0437 11.00000 0.05 0.43 Q18 1 1.2684 0.5173 0.3651 11.00000 0.05 0.41 Q19 1 0.7096 0.2991 0.2417 11.00000 0.05 0.41 Q20 1 1.3151 0.6200 0.2360 11.00000 0.05 0.37 ; _shelx_res_checksum 98961 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, -y, -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 Ag1 Ag 0.49354(3) 0.09057(2) 0.10804(2) 0.02011(6) Uani 1 1 d . . . . . Ag2 Ag 0.94468(3) 0.42300(2) 0.07901(2) 0.02537(7) Uani 1 1 d . . . . . N1A N 1.4520(3) 0.7390(2) 0.2156(2) 0.0206(5) Uani 1 1 d . . . . . C2A C 1.3629(3) 0.7121(3) 0.1063(3) 0.0221(6) Uani 1 1 d . . . . . H2A H 1.384574 0.750882 0.046945 0.027 Uiso 1 1 calc R U . . . N3A N 1.2379(3) 0.6253(2) 0.0837(2) 0.0184(5) Uani 1 1 d . . . . . C3AA C 1.2492(3) 0.5940(3) 0.1868(2) 0.0149(5) Uani 1 1 d . . . . . N4A N 1.1555(3) 0.5106(2) 0.2149(2) 0.0147(4) Uani 1 1 d . . . . . C5A C 1.1944(3) 0.4966(3) 0.3268(2) 0.0156(5) Uani 1 1 d . . . . . C6A C 1.3254(3) 0.5671(3) 0.4118(2) 0.0169(5) Uani 1 1 d . . . . . H6A H 1.348339 0.555592 0.490522 0.020 Uiso 1 1 calc R U . . . C7A C 1.4200(3) 0.6520(3) 0.3823(2) 0.0153(5) Uani 1 1 d . . . . . N8A N 1.3778(3) 0.6620(2) 0.2674(2) 0.0150(4) Uani 1 1 d . . . . . C51A C 1.0943(4) 0.4028(3) 0.3596(3) 0.0248(6) Uani 1 1 d . . . . . H51D H 0.985367 0.406489 0.319124 0.037 Uiso 1 1 calc R U . . . H51E H 1.109403 0.422488 0.444686 0.037 Uiso 1 1 calc R U . . . H51F H 1.122614 0.318052 0.336420 0.037 Uiso 1 1 calc R U . . . C71A C 1.5605(3) 0.7308(3) 0.4627(3) 0.0204(5) Uani 1 1 d . . . . . H71D H 1.651738 0.706792 0.437508 0.031 Uiso 1 1 calc R U . . . H71E H 1.572757 0.717759 0.542831 0.031 Uiso 1 1 calc R U . . . H71F H 1.549808 0.819725 0.460965 0.031 Uiso 1 1 calc R U . . . N1B N 0.8272(3) -0.2941(2) 0.1114(2) 0.0243(5) Uani 1 1 d . . . . . C2B C 0.7428(4) -0.2688(3) 0.0130(3) 0.0253(6) Uani 1 1 d . . . . . H2B H 0.735351 -0.320285 -0.061420 0.030 Uiso 1 1 calc R U . . . N3B N 0.6664(3) -0.1642(2) 0.0241(2) 0.0188(5) Uani 1 1 d . . . . . C3AB C 0.7064(3) -0.1199(3) 0.1395(2) 0.0156(5) Uani 1 1 d . . . . . N4B N 0.6632(3) -0.0176(2) 0.2000(2) 0.0163(4) Uani 1 1 d . . . . . C5B C 0.7203(3) 0.0057(3) 0.3166(2) 0.0185(5) Uani 1 1 d . . . . . C6B C 0.8181(3) -0.0741(3) 0.3742(3) 0.0197(5) Uani 1 1 d . . . . . H6B H 0.854513 -0.055523 0.457549 0.024 Uiso 1 1 calc R U . . . C7B C 0.8616(3) -0.1777(3) 0.3124(3) 0.0189(5) Uani 1 1 d . . . . . N8B N 0.8028(3) -0.1973(2) 0.1934(2) 0.0171(4) Uani 1 1 d . . . . . C51B C 0.6776(5) 0.1206(4) 0.3847(3) 0.0352(8) Uani 1 1 d . . . . . H51A H 0.738343 0.195276 0.378149 0.053 Uiso 1 1 calc R U . . . H51B H 0.699455 0.114497 0.467461 0.053 Uiso 1 1 calc R U . . . H51C H 0.566945 0.127422 0.353321 0.053 Uiso 1 1 calc R U . . . C71B C 0.9651(4) -0.2668(3) 0.3623(3) 0.0286(7) Uani 1 1 d . . . . . H71A H 0.911240 -0.352409 0.336371 0.043 Uiso 1 1 calc R U . . . H71B H 0.994032 -0.243631 0.448213 0.043 Uiso 1 1 calc R U . . . H71C H 1.058669 -0.263603 0.335320 0.043 Uiso 1 1 calc R U . . . Cl1 Cl 0.61567(8) 0.40859(6) 0.22455(6) 0.01885(13) Uani 1 1 d . . . . . O11 O 0.7107(3) 0.3193(2) 0.1813(2) 0.0328(5) Uani 1 1 d . . . . . O21 O 0.4900(3) 0.3414(3) 0.2498(2) 0.0343(6) Uani 1 1 d . . . . . O31 O 0.5531(4) 0.4781(3) 0.1362(3) 0.0470(7) Uani 1 1 d . . . . . O41 O 0.7076(3) 0.4907(3) 0.3306(2) 0.0416(7) Uani 1 1 d . . . . . Cl2 Cl 0.18587(11) 0.01621(8) 0.26841(8) 0.03365(18) Uani 1 1 d D . . . . O12 O 0.2943(9) -0.0250(8) 0.3653(7) 0.067(2) Uiso 0.5 1 d D . P A 1 O22 O 0.1225(8) -0.0975(6) 0.1865(6) 0.0570(17) Uiso 0.5 1 d D . P A 1 O32 O 0.0675(10) 0.0812(8) 0.2988(9) 0.080(3) Uiso 0.5 1 d D . P A 1 O22' O 0.0548(8) -0.0314(7) 0.1633(6) 0.0576(17) Uiso 0.5 1 d D . P A 2 O12' O 0.2349(10) -0.0789(7) 0.3222(8) 0.074(2) Uiso 0.5 1 d D . P A 2 O32' O 0.1127(6) 0.0937(5) 0.3480(5) 0.0333(11) Uiso 0.5 1 d D . P A 2 O42 O 0.2828(4) 0.0978(3) 0.2325(3) 0.0584(9) Uani 1 1 d D . . . . O1W O 0.9285(6) 0.1796(3) 0.0607(4) 0.0709(12) Uani 1 1 d D . . . . H11W H 0.971(7) 0.140(6) 0.113(4) 0.085 Uiso 1 1 d D U . . . H12W H 0.912(8) 0.126(5) -0.003(3) 0.085 Uiso 1 1 d D U . . . 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 0.02296(11) 0.02061(11) 0.01438(10) 0.00152(8) 0.00176(8) 0.00589(8) Ag2 0.01723(11) 0.03874(14) 0.01498(11) 0.00537(9) -0.00232(8) -0.00662(9) N1A 0.0177(11) 0.0236(12) 0.0193(12) 0.0054(9) 0.0038(9) -0.0055(9) C2A 0.0199(13) 0.0282(15) 0.0178(13) 0.0088(11) 0.0034(11) -0.0046(11) N3A 0.0146(11) 0.0249(12) 0.0142(11) 0.0049(9) 0.0019(9) -0.0031(9) C3AA 0.0118(11) 0.0185(12) 0.0126(11) 0.0012(9) 0.0020(9) 0.0006(9) N4A 0.0128(10) 0.0165(10) 0.0138(10) 0.0034(8) 0.0017(8) 0.0005(8) C5A 0.0137(12) 0.0176(12) 0.0155(12) 0.0039(10) 0.0032(10) 0.0035(9) C6A 0.0164(12) 0.0208(13) 0.0129(12) 0.0037(10) 0.0026(10) 0.0030(10) C7A 0.0130(11) 0.0170(12) 0.0136(12) -0.0007(9) 0.0021(9) 0.0027(9) N8A 0.0128(10) 0.0173(10) 0.0136(10) 0.0016(8) 0.0033(8) -0.0011(8) C51A 0.0208(14) 0.0302(16) 0.0227(14) 0.0116(12) 0.0024(11) -0.0048(12) C71A 0.0161(12) 0.0247(14) 0.0151(12) -0.0025(10) 0.0005(10) -0.0019(10) N1B 0.0208(12) 0.0189(12) 0.0281(14) -0.0024(10) 0.0021(10) 0.0062(9) C2B 0.0221(14) 0.0227(14) 0.0253(15) -0.0051(12) 0.0025(12) 0.0069(11) N3B 0.0168(11) 0.0199(11) 0.0170(11) -0.0005(9) 0.0026(9) 0.0042(9) C3AB 0.0128(11) 0.0152(12) 0.0179(12) 0.0028(10) 0.0033(10) 0.0005(9) N4B 0.0160(10) 0.0174(11) 0.0150(11) 0.0023(8) 0.0040(9) 0.0020(8) C5B 0.0152(12) 0.0231(13) 0.0163(13) 0.0036(10) 0.0032(10) 0.0020(10) C6B 0.0162(12) 0.0247(14) 0.0168(13) 0.0058(11) 0.0019(10) -0.0004(10) C7B 0.0124(12) 0.0204(13) 0.0234(14) 0.0087(11) 0.0019(10) -0.0008(10) N8B 0.0135(10) 0.0158(10) 0.0205(12) 0.0026(9) 0.0028(9) 0.0015(8) C51B 0.040(2) 0.043(2) 0.0170(14) -0.0026(13) 0.0006(13) 0.0215(16) C71B 0.0226(15) 0.0257(15) 0.0354(18) 0.0140(13) -0.0015(13) 0.0043(12) Cl1 0.0213(3) 0.0174(3) 0.0172(3) 0.0008(2) 0.0065(2) 0.0009(2) O11 0.0299(12) 0.0357(13) 0.0302(13) -0.0040(10) 0.0095(10) 0.0128(10) O21 0.0268(12) 0.0401(14) 0.0358(14) 0.0066(11) 0.0117(10) -0.0075(10) O31 0.061(2) 0.0472(17) 0.0441(16) 0.0278(14) 0.0188(15) 0.0221(15) O41 0.0415(15) 0.0433(15) 0.0284(13) -0.0167(11) 0.0107(11) -0.0163(12) Cl2 0.0397(5) 0.0306(4) 0.0307(4) 0.0053(3) 0.0133(3) -0.0103(3) O42 0.0478(18) 0.070(2) 0.070(2) 0.0246(19) 0.0336(17) -0.0119(16) O1W 0.129(4) 0.0414(19) 0.055(2) 0.0157(16) 0.038(3) 0.031(2) loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 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' Ag Ag -0.8971 1.1015 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Cl Cl 0.1484 0.1585 '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 N3B Ag1 N4B 164.44(9) 2_655 . N3B Ag1 Ag1 80.01(6) 2_655 2_655 N4B Ag1 Ag1 84.47(6) . 2_655 N3A Ag2 N4A 162.59(9) 2_765 . N3A Ag2 Ag2 76.76(6) 2_765 2_765 N4A Ag2 Ag2 85.89(6) . 2_765 C2A N1A N8A 101.4(2) . . N1A C2A N3A 116.0(3) . . N1A C2A H2A 122.0 . . N3A C2A H2A 122.0 . . C3AA N3A C2A 103.6(2) . . C3AA N3A Ag2 130.71(19) . 2_765 C2A N3A Ag2 125.22(19) . 2_765 N3A C3AA N4A 128.9(2) . . N3A C3AA N8A 108.6(2) . . N4A C3AA N8A 122.5(2) . . C5A N4A C3AA 116.6(2) . . C5A N4A Ag2 125.77(18) . . C3AA N4A Ag2 117.38(17) . . N4A C5A C6A 121.8(3) . . N4A C5A C51A 117.6(2) . . C6A C5A C51A 120.5(2) . . C7A C6A C5A 121.1(3) . . C7A C6A H6A 119.4 . . C5A C6A H6A 119.4 . . N8A C7A C6A 115.2(2) . . N8A C7A C71A 118.5(2) . . C6A C7A C71A 126.3(3) . . C7A N8A C3AA 122.7(2) . . C7A N8A N1A 126.8(2) . . C3AA N8A N1A 110.5(2) . . C5A C51A H51D 109.5 . . C5A C51A H51E 109.5 . . H51D C51A H51E 109.5 . . C5A C51A H51F 109.5 . . H51D C51A H51F 109.5 . . H51E C51A H51F 109.5 . . C7A C71A H71D 109.5 . . C7A C71A H71E 109.5 . . H71D C71A H71E 109.5 . . C7A C71A H71F 109.5 . . H71D C71A H71F 109.5 . . H71E C71A H71F 109.5 . . C2B N1B N8B 101.5(2) . . N1B C2B N3B 115.9(3) . . N1B C2B H2B 122.0 . . N3B C2B H2B 122.0 . . C3AB N3B C2B 103.4(2) . . C3AB N3B Ag1 126.74(19) . 2_655 C2B N3B Ag1 129.7(2) . 2_655 N3B C3AB N4B 128.8(3) . . N3B C3AB N8B 108.7(2) . . N4B C3AB N8B 122.5(3) . . C5B N4B C3AB 116.6(2) . . C5B N4B Ag1 123.34(19) . . C3AB N4B Ag1 119.85(18) . . N4B C5B C6B 121.8(3) . . N4B C5B C51B 117.4(3) . . C6B C5B C51B 120.8(3) . . C7B C6B C5B 121.2(3) . . C7B C6B H6B 119.4 . . C5B C6B H6B 119.4 . . N8B C7B C6B 115.2(3) . . N8B C7B C71B 118.5(3) . . C6B C7B C71B 126.3(3) . . C7B N8B C3AB 122.6(2) . . C7B N8B N1B 127.0(2) . . C3AB N8B N1B 110.4(2) . . C5B C51B H51A 109.5 . . C5B C51B H51B 109.5 . . H51A C51B H51B 109.5 . . C5B C51B H51C 109.5 . . H51A C51B H51C 109.5 . . H51B C51B H51C 109.5 . . C7B C71B H71A 109.5 . . C7B C71B H71B 109.5 . . H71A C71B H71B 109.5 . . C7B C71B H71C 109.5 . . H71A C71B H71C 109.5 . . H71B C71B H71C 109.5 . . O31 Cl1 O41 111.2(2) . . O31 Cl1 O21 108.97(18) . . O41 Cl1 O21 108.97(16) . . O31 Cl1 O11 109.16(17) . . O41 Cl1 O11 109.34(17) . . O21 Cl1 O11 109.16(16) . . O12' Cl2 O42 124.1(4) . . O32 Cl2 O42 109.3(4) . . O32 Cl2 O22 110.4(5) . . O42 Cl2 O22 115.3(3) . . O32 Cl2 O12 115.3(5) . . O42 Cl2 O12 102.8(4) . . O22 Cl2 O12 103.7(4) . . O12' Cl2 O32' 105.0(4) . . O42 Cl2 O32' 107.9(3) . . O12' Cl2 O22' 110.4(5) . . O42 Cl2 O22' 104.9(3) . . O32' Cl2 O22' 102.7(4) . . H11W O1W H12W 104(6) . . loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 Ag1 N3B 2.153(2) 2_655 Ag1 N4B 2.173(2) . Ag1 Ag1 2.9977(4) 2_655 Ag2 N3A 2.158(2) 2_765 Ag2 N4A 2.187(2) . Ag2 Ag2 3.0653(5) 2_765 N1A C2A 1.320(4) . N1A N8A 1.372(3) . C2A N3A 1.361(4) . C2A H2A 0.9500 . N3A C3AA 1.327(3) . C3AA N4A 1.350(3) . C3AA N8A 1.371(3) . N4A C5A 1.341(3) . C5A C6A 1.415(4) . C5A C51A 1.496(4) . C6A C7A 1.376(4) . C6A H6A 0.9500 . C7A N8A 1.363(3) . C7A C71A 1.484(4) . C51A H51D 0.9800 . C51A H51E 0.9800 . C51A H51F 0.9800 . C71A H71D 0.9800 . C71A H71E 0.9800 . C71A H71F 0.9800 . N1B C2B 1.315(4) . N1B N8B 1.375(3) . C2B N3B 1.365(4) . C2B H2B 0.9500 . N3B C3AB 1.330(4) . C3AB N4B 1.349(3) . C3AB N8B 1.366(3) . N4B C5B 1.335(4) . C5B C6B 1.411(4) . C5B C51B 1.491(4) . C6B C7B 1.368(4) . C6B H6B 0.9500 . C7B N8B 1.364(4) . C7B C71B 1.478(4) . C51B H51A 0.9800 . C51B H51B 0.9800 . C51B H51C 0.9800 . C71B H71A 0.9800 . C71B H71B 0.9800 . C71B H71C 0.9800 . Cl1 O31 1.431(3) . Cl1 O41 1.435(2) . Cl1 O21 1.441(2) . Cl1 O11 1.444(2) . Cl2 O12' 1.352(7) . Cl2 O32 1.401(7) . Cl2 O42 1.410(3) . Cl2 O22 1.417(6) . Cl2 O12 1.469(7) . Cl2 O32' 1.471(5) . Cl2 O22' 1.474(6) . O1W H11W 0.843(10) . O1W H12W 0.844(10) . loop_ _geom_hbond_atom_site_label_D _geom_hbond_atom_site_label_H _geom_hbond_atom_site_label_A _geom_hbond_distance_DH _geom_hbond_distance_HA _geom_hbond_distance_DA _geom_hbond_angle_DHA _geom_hbond_site_symmetry_A _geom_hbond_publ_flag O1W H12W O22^a 0.844(10) 2.12(4) 2.855(8) 146(6) 2_655 yes O1W H11W O22'^b 0.843(10) 2.18(4) 2.942(8) 151(7) 1_655 yes O1W H12W O22'^b 0.844(10) 2.12(3) 2.926(8) 159(7) 2_655 yes loop_ _cod_related_entry_id _cod_related_entry_database _cod_related_entry_code 1 PubChem 168327384