#------------------------------------------------------------------------------ #$Date: 2019-09-25 10:07:58 +0100 (Wed, 25 Sep 2019) $ #$Revision: 218822 $ #$URL: svn://www.crystallography.net/cod/cif/3/00/02/3000218.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_3000218 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 B2 F8 N8, 2(C21 H24 Ag2 N12 +2), 4(B F4 -), 2(H2 O)' _chemical_formula_sum 'C56 H68 Ag6 B6 F24 N32 O2' _chemical_formula_weight 2389.50 _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' _symmetry_space_group_name_Hall '-P 2ybc' _symmetry_space_group_name_H-M 'P 1 21/c 1' _atom_sites_solution_hydrogens difmap _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _audit_creation_method SHELXL-2018/3 _cell_angle_alpha 90 _cell_angle_beta 100.9670(10) _cell_angle_gamma 90 _cell_formula_units_Z 2 _cell_length_a 12.0038(3) _cell_length_b 27.5554(8) _cell_length_c 12.8479(4) _cell_measurement_reflns_used 25609 _cell_measurement_temperature 100(2) _cell_measurement_theta_max 64.187 _cell_measurement_theta_min 3.207 _cell_volume 4172.1(2) _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 'SHELXT 2018/2 (Sheldrick, 2018)' _diffrn_ambient_temperature 100(2) _diffrn_measured_fraction_theta_full 0.982 _diffrn_measured_fraction_theta_max 0.830 _diffrn_measurement_device_type 'Bruker D8 Venture' _diffrn_measurement_method 'Phi and Omega Scans' _diffrn_radiation_type CuK\a _diffrn_radiation_wavelength 1.54178 _diffrn_reflns_av_R_equivalents 0.0484 _diffrn_reflns_av_unetI/netI 0.0376 _diffrn_reflns_Laue_measured_fraction_full 0.982 _diffrn_reflns_Laue_measured_fraction_max 0.830 _diffrn_reflns_limit_h_max 14 _diffrn_reflns_limit_h_min -14 _diffrn_reflns_limit_k_max 30 _diffrn_reflns_limit_k_min -31 _diffrn_reflns_limit_l_max 12 _diffrn_reflns_limit_l_min -14 _diffrn_reflns_number 33862 _diffrn_reflns_point_group_measured_fraction_full 0.982 _diffrn_reflns_point_group_measured_fraction_max 0.830 _diffrn_reflns_theta_full 61.200 _diffrn_reflns_theta_max 73.254 _diffrn_reflns_theta_min 3.207 _diffrn_source 'Fine-focus sealed tube' _exptl_absorpt_coefficient_mu 12.110 _exptl_absorpt_correction_T_max 0.7526 _exptl_absorpt_correction_T_min 0.2929 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details 'SADABS 2014/5' _exptl_crystal_colour colourless _exptl_crystal_density_diffrn 1.902 _exptl_crystal_description irregular _exptl_crystal_F_000 2344 _exptl_crystal_size_max 0.240 _exptl_crystal_size_mid 0.120 _exptl_crystal_size_min 0.080 _refine_diff_density_max 1.223 _refine_diff_density_min -1.401 _refine_diff_density_rms 0.143 _refine_ls_extinction_coef 0.00065(7) _refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^ _refine_ls_extinction_method 'SHELXL-2018/3 (Sheldrick 2018)' _refine_ls_goodness_of_fit_ref 1.044 _refine_ls_hydrogen_treatment mixed _refine_ls_matrix_type full _refine_ls_number_parameters 576 _refine_ls_number_reflns 6943 _refine_ls_number_restraints 136 _refine_ls_restrained_S_all 1.086 _refine_ls_R_factor_all 0.0714 _refine_ls_R_factor_gt 0.0615 _refine_ls_shift/su_max 0.006 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.1000P)^2^+20.0000P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.1670 _refine_ls_wR_factor_ref 0.1766 _reflns_Friedel_coverage 0.000 _reflns_Friedel_fraction_full . _reflns_Friedel_fraction_max . _reflns_number_gt 5943 _reflns_number_total 6943 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file agbf4_a.cif _cod_data_source_block agbf4_a _cod_depositor_comments 'Releasing structure 3000218 into public domain as published material.' _cod_database_code 3000218 _cod_database_fobs_code 3000218 _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 0.159 _shelx_estimated_absorpt_t_max 0.444 _shelx_res_file ; TITL [Ag2(dmtp)3]2[Ag2(dmtp)2](BF4)6(H2O)2 agbf4_a.res created by SHELXL-2018/3 at 09:48:54 on 18-Jan-2019 CELL 1.54178 12.0038 27.5554 12.8479 90 100.967 90 ZERR 2 0.0003 0.0008 0.0004 0 0.001 0 LATT 1 SYMM -X,0.5+Y,0.5-Z SFAC C H N O Ag F B UNIT 112 136 64 4 12 48 12 TEMP -173 SIZE 0.24 0.12 0.08 L.S. 10 PLAN 10 BOND $H LIST 6 FMAP 2 ACTA 122.4 EADP B3 B3' SADI B1 F11 B1 F21 B1 F31 B1 F41 B1 F21' B1 F31' B1 F41' SADI F11 F21 F11 F31 F11 F41 F21 F31 F21 F41 F31 F41 SADI F11 F21' F11 F31' F11 F41' F21' F31' F21' F41' F31' F41' SADI B3 F13 B3 F23 B3 F33 B3 F43 B3' F13 B3' F43 B3' F23' B3' F33' SADI F13 F23 F13 F33 F13 F43 F23 F33 F23 F43 F33 F43 SADI F13 F23' F13 F33' F13 F43 F23' F33' F23' F43 F33' F43 DFIX 0.82 0.01 O1W H11W O1W H12W WGHT 0.100000 20.000000 EXTI 0.000647 FVAR 0.28169 AG1 5 0.423207 0.654080 0.758785 11.00000 0.03349 0.05762 = 0.05311 0.00559 0.00557 0.00221 AG2 5 0.518392 0.665771 0.555707 11.00000 0.03490 0.06732 = 0.04814 0.01093 0.00137 -0.00058 AG3 5 0.015431 0.549162 0.960543 11.00000 0.05976 0.04620 = 0.05629 -0.00380 0.00588 -0.00826 N1A 3 0.822018 0.704424 0.776181 11.00000 0.03179 0.07828 = 0.06061 0.00016 0.00779 -0.01238 C2A 1 0.754231 0.701886 0.678817 11.00000 0.04128 0.06433 = 0.06357 0.00093 0.00664 -0.01638 AFIX 3 H2A 2 0.779084 0.705779 0.613392 11.00000 -1.20000 AFIX 0 N3A 3 0.651835 0.693461 0.688459 11.00000 0.03122 0.05397 = 0.05082 0.00312 0.00131 -0.00978 C3AA 1 0.656555 0.689863 0.800172 11.00000 0.03152 0.04149 = 0.04082 -0.00006 -0.00045 0.00262 N4A 3 0.578652 0.680129 0.857059 11.00000 0.01937 0.05441 = 0.05066 0.00162 -0.00043 -0.00011 C5A 1 0.605861 0.679135 0.968654 11.00000 0.03485 0.06619 = 0.06172 0.00183 0.01655 0.00083 C6A 1 0.712253 0.686400 1.026460 11.00000 0.04508 0.08686 = 0.03974 -0.00109 0.00304 -0.00271 AFIX 3 H6A 2 0.729432 0.685787 1.101745 11.00000 -1.20000 AFIX 0 C7A 1 0.788947 0.694377 0.967052 11.00000 0.03650 0.09129 = 0.05261 -0.00544 -0.00190 -0.00903 N8A 3 0.758059 0.697085 0.853036 11.00000 0.02536 0.05884 = 0.04687 -0.00076 0.00540 -0.00796 C51A 1 0.521183 0.668121 1.034630 11.00000 0.05260 0.15474 = 0.06346 0.00236 0.02224 -0.00966 AFIX 7 H51A 2 0.478441 0.697600 1.043882 11.00000 -1.50000 H51B 2 0.559846 0.656295 1.104091 11.00000 -1.50000 H51C 2 0.468952 0.643141 0.999795 11.00000 -1.50000 AFIX 0 C71A 1 0.904317 0.700162 1.017119 11.00000 0.04471 0.20887 = 0.06230 -0.00395 -0.00889 -0.03582 AFIX 7 H71A 2 0.951492 0.677276 0.986307 11.00000 -1.50000 H71B 2 0.912286 0.693783 1.093218 11.00000 -1.50000 H71C 2 0.928760 0.733420 1.006368 11.00000 -1.50000 AFIX 0 N1B 3 0.618661 0.508064 0.589902 11.00000 0.04972 0.05942 = 0.09866 0.01269 0.02395 0.01167 C2B 1 0.612109 0.551927 0.550682 11.00000 0.04907 0.06094 = 0.08483 0.01282 0.02350 0.00563 AFIX 3 H2B 2 0.652015 0.561139 0.496642 11.00000 -1.20000 AFIX 0 N3B 3 0.546463 0.583001 0.590580 11.00000 0.04650 0.03989 = 0.07714 0.01196 0.01593 0.00400 C3AB 1 0.508487 0.555991 0.665985 11.00000 0.04045 0.03315 = 0.06687 0.00160 0.00363 0.00017 N4B 3 0.442500 0.569081 0.734780 11.00000 0.03938 0.03872 = 0.07895 0.00518 0.01699 0.00311 C5B 1 0.416166 0.534157 0.800675 11.00000 0.04935 0.05115 = 0.08080 0.01452 0.01608 -0.00079 C6B 1 0.455973 0.486765 0.800561 11.00000 0.05564 0.04882 = 0.08764 0.01762 0.02053 -0.00439 AFIX 3 H6B 2 0.433397 0.463214 0.846420 11.00000 -1.20000 AFIX 0 C7B 1 0.526773 0.474384 0.735049 11.00000 0.05081 0.04220 = 0.08082 0.01401 0.00336 -0.00014 N8B 3 0.551709 0.510856 0.667009 11.00000 0.03737 0.04355 = 0.08012 0.00673 0.00861 0.00436 C51B 1 0.340911 0.547549 0.877212 11.00000 0.09507 0.06900 = 0.12955 0.00757 0.06379 0.00749 AFIX 7 H51D 2 0.380082 0.571064 0.928716 11.00000 -1.50000 H51E 2 0.323064 0.518388 0.914519 11.00000 -1.50000 H51F 2 0.270498 0.561931 0.838326 11.00000 -1.50000 AFIX 0 C71B 1 0.578335 0.426647 0.730915 11.00000 0.07221 0.05528 = 0.12089 0.02733 0.02442 0.02214 AFIX 7 H71D 2 0.579293 0.418172 0.657011 11.00000 -1.50000 H71E 2 0.534129 0.402437 0.761501 11.00000 -1.50000 H71F 2 0.656220 0.427268 0.771460 11.00000 -1.50000 AFIX 0 N1C 3 0.111111 0.689948 0.551383 11.00000 0.03056 0.07831 = 0.06997 -0.01724 0.00481 -0.00326 C2C 1 0.180181 0.678967 0.642628 11.00000 0.03065 0.05932 = 0.05596 -0.00713 0.00586 -0.00717 AFIX 3 H2C 2 0.155609 0.673946 0.707856 11.00000 -1.20000 AFIX 0 N3C 3 0.282742 0.676074 0.631353 11.00000 0.02903 0.04793 = 0.05496 0.00172 0.00257 -0.00126 C3AC 1 0.279125 0.686225 0.523643 11.00000 0.03314 0.03383 = 0.04751 -0.00291 -0.00094 -0.00166 N4C 3 0.359089 0.689528 0.466086 11.00000 0.03130 0.03993 = 0.03978 0.00078 -0.00201 0.00179 C5C 1 0.332775 0.702372 0.356483 11.00000 0.04463 0.02963 = 0.05139 -0.00168 0.00211 0.00432 C6C 1 0.226763 0.711280 0.304683 11.00000 0.05497 0.04274 = 0.04254 -0.00478 -0.00348 0.00994 AFIX 3 H6C 2 0.209895 0.719560 0.231595 11.00000 -1.20000 AFIX 0 C7C 1 0.146821 0.707622 0.363611 11.00000 0.04227 0.05626 = 0.05642 -0.01839 -0.01101 0.01745 N8C 3 0.176303 0.695503 0.473845 11.00000 0.03164 0.04793 = 0.05505 -0.00982 -0.00128 0.00392 C51C 1 0.419549 0.707290 0.292012 11.00000 0.05970 0.04999 = 0.05108 0.00711 0.00757 -0.00217 AFIX 7 H51G 2 0.458123 0.738573 0.306928 11.00000 -1.50000 H51H 2 0.384088 0.705669 0.216803 11.00000 -1.50000 H51I 2 0.474871 0.680940 0.308889 11.00000 -1.50000 AFIX 0 C71C 1 0.032553 0.718488 0.318430 11.00000 0.04807 0.14857 = 0.07610 -0.02231 -0.01959 0.03428 AFIX 7 H71G 2 -0.016987 0.692960 0.337115 11.00000 -1.50000 H71H 2 0.023959 0.720317 0.241136 11.00000 -1.50000 H71I 2 0.011605 0.749710 0.345770 11.00000 -1.50000 AFIX 0 N1D 3 -0.140029 0.406668 0.691303 11.00000 0.05095 0.04799 = 0.06747 -0.01100 0.00876 -0.00621 C2D 1 -0.110200 0.401255 0.801142 11.00000 0.05359 0.04115 = 0.07633 -0.00891 0.01482 -0.01066 AFIX 3 H2D 2 -0.117847 0.370875 0.834031 11.00000 -1.20000 AFIX 0 N3D 3 -0.069448 0.441237 0.860134 11.00000 0.04151 0.03981 = 0.05910 -0.00110 0.00412 -0.00054 C3AD 1 -0.074492 0.474871 0.781324 11.00000 0.02914 0.04804 = 0.05599 -0.01133 0.01024 0.00368 N4D 3 -0.044271 0.521649 0.790283 11.00000 0.03329 0.04031 = 0.05755 -0.00673 0.00731 -0.00319 C5D 1 -0.061245 0.547967 0.696121 11.00000 0.04045 0.04646 = 0.06702 0.00645 0.00969 -0.00133 C6D 1 -0.105460 0.527832 0.590095 11.00000 0.04025 0.06364 = 0.05043 0.00785 0.00361 -0.00285 AFIX 3 H6D 2 -0.113942 0.548412 0.529777 11.00000 -1.20000 AFIX 0 C7D 1 -0.134094 0.480512 0.577504 11.00000 0.03594 0.06565 = 0.06182 -0.00374 0.00851 0.00183 N8D 3 -0.117776 0.454733 0.677885 11.00000 0.02987 0.04758 = 0.05483 -0.00537 0.00412 -0.00445 C51D 1 -0.035488 0.600893 0.706181 11.00000 0.07651 0.05114 = 0.08655 0.00682 0.01863 -0.01761 AFIX 7 H51J 2 -0.093854 0.617279 0.737246 11.00000 -1.50000 H51K 2 -0.034538 0.614517 0.635897 11.00000 -1.50000 H51L 2 0.038854 0.605665 0.752010 11.00000 -1.50000 AFIX 0 C71D 1 -0.180110 0.454284 0.474206 11.00000 0.05981 0.07921 = 0.07383 -0.01675 0.00467 -0.00704 AFIX 7 H71J 2 -0.131034 0.426624 0.466412 11.00000 -1.50000 H71K 2 -0.181864 0.476652 0.414615 11.00000 -1.50000 H71L 2 -0.257107 0.442662 0.474981 11.00000 -1.50000 AFIX 0 B1 7 0.729314 0.654500 0.375012 11.00000 0.06724 0.09460 = 0.03655 -0.00008 0.01990 -0.00926 F11 6 0.800368 0.631679 0.449385 11.00000 0.14363 0.28251 = 0.18125 0.05997 -0.02013 0.08776 PART 1 F21 6 0.669109 0.686581 0.422117 10.60000 0.14853 F31 6 0.655893 0.622571 0.318832 10.60000 0.18727 F41 6 0.777958 0.677518 0.304848 10.60000 0.16608 PART 2 F41' 6 0.628772 0.643513 0.396210 10.40000 0.12603 F21' 6 0.739216 0.642698 0.279829 10.40000 0.15635 F31' 6 0.745854 0.702108 0.389856 10.40000 0.22268 PART B2 7 0.216616 0.662754 0.980080 11.00000 0.04207 0.05779 = 0.05035 -0.00175 0.00862 0.00312 F12 6 0.279554 0.636220 1.062668 11.00000 0.06764 0.11779 = 0.10577 0.04982 0.01698 0.02257 F22 6 0.271978 0.675770 0.897344 11.00000 0.06784 0.14919 = 0.08294 0.03990 0.02790 0.02654 F32 6 0.135464 0.635727 0.932340 11.00000 0.09432 0.17310 = 0.15934 -0.00769 -0.01472 -0.06470 F42 6 0.182865 0.701879 1.028305 11.00000 0.18813 0.09105 = 0.10092 -0.00805 0.03884 0.04194 PART 1 B3 7 -0.264596 0.557943 0.918098 10.50000 0.06189 PART 2 B3' 7 -0.254639 0.553677 0.942291 10.50000 0.06189 PART 0 F13 6 -0.354622 0.565426 0.961428 11.00000 0.06049 0.11626 = 0.20925 0.00526 0.04549 0.01698 F43 6 -0.259101 0.512712 0.885578 11.00000 0.11270 0.10050 = 0.26445 -0.03198 0.07689 -0.00452 PART 1 F23 6 -0.266244 0.586409 0.834381 10.50000 0.10047 F33 6 -0.175656 0.571432 0.993773 10.50000 0.16497 PART 2 F23' 6 -0.205680 0.589403 0.897017 10.50000 0.10767 F33' 6 -0.186336 0.542139 1.034859 10.50000 0.12112 PART 0 O1W 4 0.141089 0.450386 0.727619 11.00000 0.11943 0.19064 = 0.17670 0.02767 0.04600 0.06153 H11W 2 0.143522 0.437352 0.785649 11.00000 -1.20000 H12W 2 0.178228 0.429429 0.703750 11.00000 -1.20000 HKLF 4 REM [Ag2(dmtp)3]2[Ag2(dmtp)2](BF4)6(H2O)2 REM wR2 = 0.1766, GooF = S = 1.044, Restrained GooF = 1.086 for all data REM R1 = 0.0615 for 5943 Fo > 4sig(Fo) and 0.0714 for all 6943 data REM 576 parameters refined using 136 restraints END WGHT 0.0918 21.6607 REM Highest difference peak 1.223, deepest hole -1.401, 1-sigma level 0.143 Q1 1 0.6654 0.6545 0.4438 11.00000 0.05 1.22 Q2 1 0.3310 0.6532 0.7462 11.00000 0.05 1.06 Q3 1 -0.1813 0.5999 0.9543 11.00000 0.05 1.00 Q4 1 0.8152 0.6888 0.4405 11.00000 0.05 0.97 Q5 1 0.4169 0.6538 0.6846 11.00000 0.05 0.96 Q6 1 -0.0768 0.5480 0.9436 11.00000 0.05 0.96 Q7 1 0.5974 0.6638 0.5645 11.00000 0.05 0.96 Q8 1 0.4241 0.6646 0.5373 11.00000 0.05 0.89 Q9 1 -0.1946 0.5716 1.0392 11.00000 0.05 0.89 Q10 1 0.6836 0.6985 0.2998 11.00000 0.05 0.89 ; _shelx_res_checksum 80296 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 Ag1 Ag 0.42321(4) 0.65408(2) 0.75879(5) 0.0484(2) Uani 1 1 d . . . . . Ag2 Ag 0.51839(4) 0.66577(2) 0.55571(5) 0.0510(2) Uani 1 1 d . . . . . Ag3 Ag 0.01543(5) 0.54916(2) 0.96054(5) 0.0548(2) Uani 1 1 d . . . . . N1A N 0.8220(5) 0.7044(3) 0.7762(6) 0.0570(17) Uani 1 1 d . . . . . C2A C 0.7542(6) 0.7019(3) 0.6788(7) 0.057(2) Uani 1 1 d . . . . . H2A H 0.779084 0.705779 0.613392 0.068 Uiso 1 1 d R U . . . N3A N 0.6518(5) 0.6935(2) 0.6885(5) 0.0462(15) Uani 1 1 d . . . . . C3AA C 0.6566(5) 0.6899(2) 0.8002(6) 0.0389(15) Uani 1 1 d . . . . . N4A N 0.5787(4) 0.6801(2) 0.8571(5) 0.0424(14) Uani 1 1 d . . . . . C5A C 0.6059(6) 0.6791(3) 0.9687(7) 0.053(2) Uani 1 1 d . . . . . C6A C 0.7123(7) 0.6864(4) 1.0265(7) 0.058(2) Uani 1 1 d . . . . . H6A H 0.729432 0.685787 1.101745 0.069 Uiso 1 1 d R U . . . C7A C 0.7889(7) 0.6944(4) 0.9671(7) 0.062(2) Uani 1 1 d . . . . . N8A N 0.7581(4) 0.6971(2) 0.8530(5) 0.0439(14) Uani 1 1 d . . . . . C51A C 0.5212(8) 0.6681(5) 1.0346(9) 0.089(4) Uani 1 1 d . . . . . H51A H 0.478441 0.697600 1.043882 0.133 Uiso 1 1 d R U . . . H51B H 0.559846 0.656295 1.104091 0.133 Uiso 1 1 d R U . . . H51C H 0.468952 0.643141 0.999795 0.133 Uiso 1 1 d R U . . . C71A C 0.9043(8) 0.7002(6) 1.0171(9) 0.108(5) Uani 1 1 d . . . . . H71A H 0.951492 0.677276 0.986307 0.162 Uiso 1 1 d R U . . . H71B H 0.912286 0.693783 1.093218 0.162 Uiso 1 1 d R U . . . H71C H 0.928760 0.733420 1.006368 0.162 Uiso 1 1 d R U . . . N1B N 0.6187(6) 0.5081(3) 0.5899(7) 0.068(2) Uani 1 1 d . . . . . C2B C 0.6121(7) 0.5519(3) 0.5507(8) 0.064(2) Uani 1 1 d . . . . . H2B H 0.652015 0.561139 0.496642 0.076 Uiso 1 1 d R U . . . N3B N 0.5465(5) 0.5830(2) 0.5906(6) 0.0540(16) Uani 1 1 d . . . . . C3AB C 0.5085(6) 0.5560(3) 0.6660(7) 0.0477(18) Uani 1 1 d . . . . . N4B N 0.4425(5) 0.5691(2) 0.7348(6) 0.0516(16) Uani 1 1 d . . . . . C5B C 0.4162(7) 0.5342(3) 0.8007(8) 0.060(2) Uani 1 1 d . . . . . C6B C 0.4560(7) 0.4868(3) 0.8006(8) 0.063(2) Uani 1 1 d . . . . . H6B H 0.433397 0.463214 0.846420 0.076 Uiso 1 1 d R U . . . C7B C 0.5268(7) 0.4744(3) 0.7350(8) 0.059(2) Uani 1 1 d . . . . . N8B N 0.5517(5) 0.5109(2) 0.6670(6) 0.0540(17) Uani 1 1 d . . . . . C51B C 0.3409(11) 0.5475(4) 0.8772(11) 0.092(4) Uani 1 1 d . . . . . H51D H 0.380082 0.571064 0.928716 0.138 Uiso 1 1 d R U . . . H51E H 0.323064 0.518388 0.914519 0.138 Uiso 1 1 d R U . . . H51F H 0.270498 0.561931 0.838326 0.138 Uiso 1 1 d R U . . . C71B C 0.5783(9) 0.4266(4) 0.7309(10) 0.082(3) Uani 1 1 d . . . . . H71D H 0.579293 0.418172 0.657011 0.123 Uiso 1 1 d R U . . . H71E H 0.534129 0.402437 0.761501 0.123 Uiso 1 1 d R U . . . H71F H 0.656220 0.427268 0.771460 0.123 Uiso 1 1 d R U . . . N1C N 0.1111(5) 0.6899(3) 0.5514(6) 0.0602(19) Uani 1 1 d . . . . . C2C C 0.1802(6) 0.6790(3) 0.6426(7) 0.0490(18) Uani 1 1 d . . . . . H2C H 0.155609 0.673946 0.707856 0.059 Uiso 1 1 d R U . . . N3C N 0.2827(5) 0.6761(2) 0.6314(5) 0.0447(14) Uani 1 1 d . . . . . C3AC C 0.2791(5) 0.6862(2) 0.5236(6) 0.0393(16) Uani 1 1 d . . . . . N4C N 0.3591(4) 0.6895(2) 0.4661(4) 0.0382(13) Uani 1 1 d . . . . . C5C C 0.3328(6) 0.7024(2) 0.3565(6) 0.0428(16) Uani 1 1 d . . . . . C6C C 0.2268(7) 0.7113(3) 0.3047(6) 0.0484(18) Uani 1 1 d . . . . . H6C H 0.209895 0.719560 0.231595 0.058 Uiso 1 1 d R U . . . C7C C 0.1468(6) 0.7076(3) 0.3636(7) 0.054(2) Uani 1 1 d . . . . . N8C N 0.1763(5) 0.6955(2) 0.4738(5) 0.0461(15) Uani 1 1 d . . . . . C51C C 0.4195(7) 0.7073(3) 0.2920(7) 0.0540(19) Uani 1 1 d . . . . . H51G H 0.458123 0.738573 0.306928 0.081 Uiso 1 1 d R U . . . H51H H 0.384088 0.705669 0.216803 0.081 Uiso 1 1 d R U . . . H51I H 0.474871 0.680940 0.308889 0.081 Uiso 1 1 d R U . . . C71C C 0.0326(8) 0.7185(5) 0.3184(9) 0.095(4) Uani 1 1 d . . . . . H71G H -0.016987 0.692960 0.337115 0.143 Uiso 1 1 d R U . . . H71H H 0.023959 0.720317 0.241136 0.143 Uiso 1 1 d R U . . . H71I H 0.011605 0.749710 0.345770 0.143 Uiso 1 1 d R U . . . N1D N -0.1400(6) 0.4067(2) 0.6913(6) 0.0558(17) Uani 1 1 d . . . . . C2D C -0.1102(7) 0.4013(3) 0.8011(7) 0.057(2) Uani 1 1 d . . . . . H2D H -0.117847 0.370875 0.834031 0.068 Uiso 1 1 d R U . . . N3D N -0.0694(5) 0.4412(2) 0.8601(5) 0.0475(15) Uani 1 1 d . . . . . C3AD C -0.0745(5) 0.4749(3) 0.7813(6) 0.0441(17) Uani 1 1 d . . . . . N4D N -0.0443(5) 0.5216(2) 0.7903(5) 0.0439(14) Uani 1 1 d . . . . . C5D C -0.0612(6) 0.5480(3) 0.6961(7) 0.0514(19) Uani 1 1 d . . . . . C6D C -0.1055(6) 0.5278(3) 0.5901(6) 0.0521(19) Uani 1 1 d . . . . . H6D H -0.113942 0.548412 0.529777 0.063 Uiso 1 1 d R U . . . C7D C -0.1341(6) 0.4805(3) 0.5775(7) 0.055(2) Uani 1 1 d . . . . . N8D N -0.1178(5) 0.4547(2) 0.6779(5) 0.0446(14) Uani 1 1 d . . . . . C51D C -0.0355(9) 0.6009(3) 0.7062(9) 0.071(3) Uani 1 1 d . . . . . H51J H -0.093854 0.617279 0.737246 0.106 Uiso 1 1 d R U . . . H51K H -0.034538 0.614517 0.635897 0.106 Uiso 1 1 d R U . . . H51L H 0.038854 0.605665 0.752010 0.106 Uiso 1 1 d R U . . . C71D C -0.1801(8) 0.4543(4) 0.4742(8) 0.072(3) Uani 1 1 d . . . . . H71J H -0.131034 0.426624 0.466412 0.108 Uiso 1 1 d R U . . . H71K H -0.181864 0.476652 0.414615 0.108 Uiso 1 1 d R U . . . H71L H -0.257107 0.442662 0.474981 0.108 Uiso 1 1 d R U . . . B1 B 0.7293(8) 0.6545(4) 0.3750(7) 0.065(3) Uani 1 1 d D . . . . F11 F 0.8004(9) 0.6317(5) 0.4494(9) 0.209(6) Uani 1 1 d D . . . . F21 F 0.6691(13) 0.6866(6) 0.4221(11) 0.149(6) Uiso 0.6 1 d D . P A 1 F31 F 0.6559(15) 0.6226(6) 0.3188(14) 0.187(8) Uiso 0.6 1 d D . P A 1 F41 F 0.7780(13) 0.6775(7) 0.3048(13) 0.166(6) Uiso 0.6 1 d D . P A 1 F41' F 0.6288(12) 0.6435(8) 0.3962(15) 0.126(7) Uiso 0.4 1 d D . P A 2 F21' F 0.7392(19) 0.6427(9) 0.2798(12) 0.156(9) Uiso 0.4 1 d D . P A 2 F31' F 0.746(2) 0.7021(6) 0.390(2) 0.223(15) Uiso 0.4 1 d D . P A 2 B2 B 0.2166(8) 0.6628(3) 0.9801(8) 0.050(2) Uani 1 1 d . . . . . F12 F 0.2796(5) 0.6362(3) 1.0627(5) 0.097(2) Uani 1 1 d . . . . . F22 F 0.2720(5) 0.6758(3) 0.8973(5) 0.098(2) Uani 1 1 d . . . . . F32 F 0.1355(7) 0.6357(4) 0.9323(8) 0.147(4) Uani 1 1 d . . . . . F42 F 0.1829(8) 0.7019(3) 1.0283(6) 0.125(3) Uani 1 1 d . . . . . B3 B -0.2646(11) 0.5579(5) 0.9181(11) 0.062(3) Uiso 0.5 1 d D . P B 1 B3' B -0.2546(10) 0.5537(5) 0.9423(11) 0.062(3) Uiso 0.5 1 d D . P B 2 F13 F -0.3546(5) 0.5654(3) 0.9614(7) 0.126(3) Uani 1 1 d D . . . . F43 F -0.2591(7) 0.5127(3) 0.8856(8) 0.154(4) Uani 1 1 d D . . . . F23 F -0.2662(12) 0.5864(4) 0.8344(10) 0.100(4) Uiso 0.5 1 d D . P B 1 F33 F -0.1757(11) 0.5714(7) 0.9938(13) 0.165(8) Uiso 0.5 1 d D . P B 1 F23' F -0.2057(11) 0.5894(4) 0.8970(12) 0.108(4) Uiso 0.5 1 d D . P B 2 F33' F -0.1863(11) 0.5421(6) 1.0349(10) 0.121(5) Uiso 0.5 1 d D . P B 2 O1W O 0.1411(12) 0.4504(6) 0.7276(13) 0.160(5) Uani 1 1 d D . . . . H11W H 0.14(2) 0.437(8) 0.786(8) 0.192 Uiso 1 1 d D U . . . H12W H 0.178(16) 0.429(6) 0.704(16) 0.192 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 0.0335(3) 0.0576(4) 0.0531(4) 0.0056(2) 0.0056(2) 0.0022(2) Ag2 0.0349(3) 0.0673(4) 0.0481(4) 0.0109(3) 0.0014(2) -0.0006(2) Ag3 0.0598(4) 0.0462(4) 0.0563(4) -0.0038(3) 0.0059(3) -0.0083(2) N1A 0.032(3) 0.078(5) 0.061(4) 0.000(4) 0.008(3) -0.012(3) C2A 0.041(4) 0.064(5) 0.064(5) 0.001(4) 0.007(4) -0.016(4) N3A 0.031(3) 0.054(4) 0.051(4) 0.003(3) 0.001(3) -0.010(2) C3AA 0.032(3) 0.041(4) 0.041(4) 0.000(3) 0.000(3) 0.003(3) N4A 0.019(2) 0.054(4) 0.051(4) 0.002(3) 0.000(2) 0.000(2) C5A 0.035(4) 0.066(5) 0.062(5) 0.002(4) 0.017(4) 0.001(3) C6A 0.045(4) 0.087(6) 0.040(4) -0.001(4) 0.003(3) -0.003(4) C7A 0.037(4) 0.091(7) 0.053(5) -0.005(4) -0.002(4) -0.009(4) N8A 0.025(3) 0.059(4) 0.047(4) -0.001(3) 0.005(2) -0.008(2) C51A 0.053(5) 0.155(12) 0.063(7) 0.002(7) 0.022(5) -0.010(6) C71A 0.045(5) 0.209(15) 0.062(7) -0.004(8) -0.009(5) -0.036(7) N1B 0.050(4) 0.059(5) 0.099(6) 0.013(4) 0.024(4) 0.012(3) C2B 0.049(5) 0.061(6) 0.085(7) 0.013(5) 0.024(4) 0.006(4) N3B 0.047(3) 0.040(3) 0.077(5) 0.012(3) 0.016(3) 0.004(3) C3AB 0.040(4) 0.033(4) 0.067(5) 0.002(3) 0.004(4) 0.000(3) N4B 0.039(3) 0.039(3) 0.079(5) 0.005(3) 0.017(3) 0.003(2) C5B 0.049(4) 0.051(5) 0.081(6) 0.015(4) 0.016(4) -0.001(4) C6B 0.056(5) 0.049(5) 0.088(7) 0.018(4) 0.021(5) -0.004(4) C7B 0.051(5) 0.042(4) 0.081(6) 0.014(4) 0.003(4) 0.000(3) N8B 0.037(3) 0.044(4) 0.080(5) 0.007(3) 0.009(3) 0.004(3) C51B 0.095(8) 0.069(7) 0.130(11) 0.008(6) 0.064(8) 0.007(6) C71B 0.072(6) 0.055(6) 0.121(9) 0.027(6) 0.024(6) 0.022(5) N1C 0.031(3) 0.078(5) 0.070(5) -0.017(4) 0.005(3) -0.003(3) C2C 0.031(3) 0.059(5) 0.056(5) -0.007(4) 0.006(3) -0.007(3) N3C 0.029(3) 0.048(3) 0.055(4) 0.002(3) 0.003(3) -0.001(2) C3AC 0.033(3) 0.034(4) 0.048(4) -0.003(3) -0.001(3) -0.002(3) N4C 0.031(3) 0.040(3) 0.040(3) 0.001(2) -0.002(2) 0.002(2) C5C 0.045(4) 0.030(3) 0.051(4) -0.002(3) 0.002(3) 0.004(3) C6C 0.055(4) 0.043(4) 0.043(4) -0.005(3) -0.003(4) 0.010(3) C7C 0.042(4) 0.056(5) 0.056(5) -0.018(4) -0.011(4) 0.017(3) N8C 0.032(3) 0.048(4) 0.055(4) -0.010(3) -0.001(3) 0.004(2) C51C 0.060(5) 0.050(5) 0.051(5) 0.007(4) 0.008(4) -0.002(4) C71C 0.048(5) 0.149(11) 0.076(7) -0.022(7) -0.020(5) 0.034(6) N1D 0.051(4) 0.048(4) 0.067(5) -0.011(3) 0.009(3) -0.006(3) C2D 0.054(4) 0.041(4) 0.076(6) -0.009(4) 0.015(4) -0.011(3) N3D 0.042(3) 0.040(3) 0.059(4) -0.001(3) 0.004(3) -0.001(2) C3AD 0.029(3) 0.048(4) 0.056(5) -0.011(4) 0.010(3) 0.004(3) N4D 0.033(3) 0.040(3) 0.058(4) -0.007(3) 0.007(3) -0.003(2) C5D 0.040(4) 0.046(4) 0.067(5) 0.006(4) 0.010(4) -0.001(3) C6D 0.040(4) 0.064(5) 0.050(5) 0.008(4) 0.004(3) -0.003(3) C7D 0.036(4) 0.066(5) 0.062(5) -0.004(4) 0.009(3) 0.002(3) N8D 0.030(3) 0.048(4) 0.055(4) -0.005(3) 0.004(3) -0.004(2) C51D 0.077(6) 0.051(5) 0.087(7) 0.007(5) 0.019(5) -0.018(4) C71D 0.060(5) 0.079(7) 0.074(6) -0.017(5) 0.005(5) -0.007(5) B1 0.067(6) 0.095(8) 0.037(5) 0.000(5) 0.020(5) -0.009(6) F11 0.144(9) 0.283(16) 0.181(11) 0.060(10) -0.020(8) 0.088(10) B2 0.042(4) 0.058(6) 0.050(5) -0.002(4) 0.009(4) 0.003(4) F12 0.068(3) 0.118(5) 0.106(5) 0.050(4) 0.017(3) 0.023(3) F22 0.068(4) 0.149(6) 0.083(4) 0.040(4) 0.028(3) 0.027(4) F32 0.094(5) 0.173(8) 0.159(8) -0.008(6) -0.015(5) -0.065(6) F42 0.188(8) 0.091(5) 0.101(5) -0.008(4) 0.039(5) 0.042(5) F13 0.060(4) 0.116(6) 0.209(9) 0.005(6) 0.045(5) 0.017(4) F43 0.113(6) 0.101(6) 0.264(12) -0.032(7) 0.077(7) -0.005(5) O1W 0.119(9) 0.191(14) 0.177(13) 0.028(10) 0.046(9) 0.062(8) loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Ag Ag 0.1306 4.2820 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' B B 0.0090 0.0039 '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 N4A Ag1 N3C 142.7(2) . . N4A Ag1 N4B 107.9(2) . . N3C Ag1 N4B 104.7(2) . . N4A Ag1 Ag2 92.42(17) . . N3C Ag1 Ag2 72.18(16) . . N4B Ag1 Ag2 86.09(17) . . N4C Ag2 N3A 137.9(2) . . N4C Ag2 N3B 118.9(2) . . N3A Ag2 N3B 97.5(2) . . N4C Ag2 Ag1 92.90(16) . . N3A Ag2 Ag1 73.46(16) . . N3B Ag2 Ag1 78.30(18) . . N3D Ag3 N4D 167.1(2) 3_567 . N3D Ag3 F33 83.8(4) 3_567 . N4D Ag3 F33 96.5(3) . . N3D Ag3 Ag3 77.84(16) 3_567 3_567 N4D Ag3 Ag3 89.27(15) . 3_567 F33 Ag3 Ag3 89.3(5) . 3_567 C2A N1A N8A 109.6(6) . . N3A C2A N1A 109.8(8) . . N3A C2A H2A 125.1 . . N1A C2A H2A 125.1 . . C2A N3A C3AA 104.7(6) . . C2A N3A Ag2 123.3(6) . . C3AA N3A Ag2 128.8(4) . . N8A C3AA N4A 115.9(6) . . N8A C3AA N3A 111.7(6) . . N4A C3AA N3A 132.3(6) . . C3AA N4A C5A 121.1(6) . . C3AA N4A Ag1 111.5(5) . . C5A N4A Ag1 126.4(5) . . C6A C5A N4A 124.3(7) . . C6A C5A C51A 113.2(8) . . N4A C5A C51A 122.5(7) . . C7A C6A C5A 113.1(8) . . C7A C6A H6A 123.4 . . C5A C6A H6A 123.4 . . C6A C7A C71A 118.9(9) . . C6A C7A N8A 121.5(7) . . C71A C7A N8A 119.6(8) . . C3AA N8A N1A 104.1(6) . . C3AA N8A C7A 124.1(6) . . N1A N8A C7A 131.7(6) . . C5A C51A H51A 109.5 . . C5A C51A H51B 109.5 . . H51A C51A H51B 109.5 . . C5A C51A H51C 109.5 . . H51A C51A H51C 109.5 . . H51B C51A H51C 109.5 . . C7A C71A H71A 109.5 . . C7A C71A H71B 109.5 . . H71A C71A H71B 109.5 . . C7A C71A H71C 109.5 . . H71A C71A H71C 109.5 . . H71B C71A H71C 109.5 . . C2B N1B N8B 102.9(7) . . N1B C2B N3B 116.3(8) . . N1B C2B H2B 121.8 . . N3B C2B H2B 121.8 . . C2B N3B C3AB 103.0(7) . . C2B N3B Ag2 129.0(6) . . C3AB N3B Ag2 127.7(5) . . N4B C3AB N8B 121.0(7) . . N4B C3AB N3B 129.6(7) . . N8B C3AB N3B 109.3(7) . . C3AB N4B C5B 117.1(7) . . C3AB N4B Ag1 115.7(5) . . C5B N4B Ag1 125.2(6) . . N4B C5B C6B 123.0(8) . . N4B C5B C51B 118.3(8) . . C6B C5B C51B 118.7(8) . . C7B C6B C5B 119.7(8) . . C7B C6B H6B 120.1 . . C5B C6B H6B 120.1 . . C6B C7B N8B 116.3(7) . . C6B C7B C71B 124.9(8) . . N8B C7B C71B 118.8(9) . . C3AB N8B N1B 108.5(7) . . C3AB N8B C7B 122.7(7) . . N1B N8B C7B 128.7(7) . . C5B C51B H51D 109.5 . . C5B C51B H51E 109.5 . . H51D C51B H51E 109.5 . . C5B C51B H51F 109.5 . . H51D C51B H51F 109.5 . . H51E C51B H51F 109.5 . . C7B C71B H71D 109.5 . . C7B C71B H71E 109.5 . . H71D C71B H71E 109.5 . . C7B C71B H71F 109.5 . . H71D C71B H71F 109.5 . . H71E C71B H71F 109.5 . . C2C N1C N8C 108.3(6) . . N3C C2C N1C 111.6(7) . . N3C C2C H2C 124.2 . . N1C C2C H2C 124.2 . . C2C N3C C3AC 104.5(6) . . C2C N3C Ag1 123.7(6) . . C3AC N3C Ag1 131.6(4) . . N8C C3AC N4C 115.6(7) . . N8C C3AC N3C 111.8(6) . . N4C C3AC N3C 132.5(6) . . C3AC N4C C5C 121.4(6) . . C3AC N4C Ag2 110.4(4) . . C5C N4C Ag2 127.9(5) . . C6C C5C N4C 123.1(7) . . C6C C5C C51C 114.5(7) . . N4C C5C C51C 122.4(6) . . C7C C6C C5C 114.9(8) . . C7C C6C H6C 122.5 . . C5C C6C H6C 122.5 . . C6C C7C C71C 119.8(9) . . C6C C7C N8C 120.6(6) . . C71C C7C N8C 119.5(9) . . C3AC N8C N1C 103.7(6) . . C3AC N8C C7C 124.3(7) . . N1C N8C C7C 132.0(6) . . C5C C51C H51G 109.5 . . C5C C51C H51H 109.5 . . H51G C51C H51H 109.5 . . C5C C51C H51I 109.5 . . H51G C51C H51I 109.5 . . H51H C51C H51I 109.5 . . C7C C71C H71G 109.5 . . C7C C71C H71H 109.5 . . H71G C71C H71H 109.5 . . C7C C71C H71I 109.5 . . H71G C71C H71I 109.5 . . H71H C71C H71I 109.5 . . N8D N1D C2D 102.2(6) . . N3D C2D N1D 117.9(7) . . N3D C2D H2D 121.0 . . N1D C2D H2D 121.0 . . C3AD N3D C2D 100.0(7) . . C3AD N3D Ag3 129.2(5) . 3_567 C2D N3D Ag3 130.7(6) . 3_567 N4D C3AD N3D 128.1(7) . . N4D C3AD N8D 119.6(7) . . N3D C3AD N8D 112.3(6) . . C3AD N4D C5D 115.8(7) . . C3AD N4D Ag3 115.5(5) . . C5D N4D Ag3 128.6(5) . . N4D C5D C6D 125.1(7) . . N4D C5D C51D 116.1(8) . . C6D C5D C51D 118.7(8) . . C7D C6D C5D 120.9(8) . . C7D C6D H6D 119.6 . . C5D C6D H6D 119.6 . . C6D C7D N8D 112.2(7) . . C6D C7D C71D 127.3(9) . . N8D C7D C71D 120.5(8) . . N1D N8D C3AD 107.5(6) . . N1D N8D C7D 126.1(6) . . C3AD N8D C7D 126.4(6) . . C5D C51D H51J 109.5 . . C5D C51D H51K 109.5 . . H51J C51D H51K 109.5 . . C5D C51D H51L 109.5 . . H51J C51D H51L 109.5 . . H51K C51D H51L 109.5 . . C7D C71D H71J 109.5 . . C7D C71D H71K 109.5 . . H71J C71D H71K 109.5 . . C7D C71D H71L 109.5 . . H71J C71D H71L 109.5 . . H71K C71D H71L 109.5 . . F21' B1 F11 113.8(11) . . F21' B1 F41' 112.9(11) . . F11 B1 F41' 103.4(9) . . F11 B1 F41 114.5(9) . . F21' B1 F31' 110.1(11) . . F11 B1 F31' 107.9(11) . . F41' B1 F31' 108.2(11) . . F11 B1 F31 110.1(10) . . F41 B1 F31 106.0(9) . . F11 B1 F21 108.4(8) . . F41 B1 F21 109.5(10) . . F31 B1 F21 108.3(10) . . F32 B2 F42 114.7(9) . . F32 B2 F12 108.2(9) . . F42 B2 F12 103.8(8) . . F32 B2 F22 102.2(9) . . F42 B2 F22 111.8(8) . . F12 B2 F22 116.5(7) . . F43 B3 F13 112.0(10) . . F43 B3 F23 107.2(10) . . F13 B3 F23 111.2(11) . . F43 B3 F33 114.0(12) . . F13 B3 F33 104.5(11) . . F23 B3 F33 107.9(11) . . F13 B3' F23' 113.2(11) . . F13 B3' F43 111.5(10) . . F23' B3' F43 111.1(11) . . F13 B3' F33' 108.5(11) . . F23' B3' F33' 108.3(11) . . F43 B3' F33' 103.6(10) . . B3 F33 Ag3 115.9(10) . . H11W O1W H12W 96(10) . . loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 Ag1 N4A 2.167(5) . Ag1 N3C 2.200(6) . Ag1 N4B 2.379(6) . Ag1 Ag2 3.0580(8) . Ag2 N4C 2.139(5) . Ag2 N3A 2.240(6) . Ag2 N3B 2.336(6) . Ag3 N3D 2.287(7) 3_567 Ag3 N4D 2.297(6) . Ag3 F33 2.489(15) . Ag3 Ag3 2.9409(12) 3_567 N1A C2A 1.358(11) . N1A N8A 1.376(9) . C2A N3A 1.280(9) . C2A H2A 0.9500 . N3A C3AA 1.429(10) . C3AA N8A 1.293(8) . C3AA N4A 1.319(9) . N4A C5A 1.409(11) . C5A C6A 1.364(11) . C5A C51A 1.474(12) . C6A C7A 1.321(12) . C6A H6A 0.9500 . C7A C71A 1.421(11) . C7A N8A 1.443(11) . C51A H51A 0.9800 . C51A H51B 0.9800 . C51A H51C 0.9800 . C71A H71A 0.9800 . C71A H71B 0.9800 . C71A H71C 0.9800 . N1B C2B 1.306(11) . N1B N8B 1.391(10) . C2B N3B 1.331(11) . C2B H2B 0.9500 . N3B C3AB 1.367(10) . C3AB N4B 1.344(10) . C3AB N8B 1.347(10) . N4B C5B 1.358(11) . C5B C6B 1.391(12) . C5B C51B 1.502(14) . C6B C7B 1.349(13) . C6B H6B 0.9500 . C7B N8B 1.401(11) . C7B C71B 1.459(12) . C51B H51D 0.9800 . C51B H51E 0.9800 . C51B H51F 0.9800 . C71B H71D 0.9800 . C71B H71E 0.9800 . C71B H71F 0.9800 . N1C C2C 1.335(11) . N1C N8C 1.387(10) . C2C N3C 1.269(9) . C2C H2C 0.9500 . N3C C3AC 1.404(10) . C3AC N8C 1.303(9) . C3AC N4C 1.322(9) . N4C C5C 1.428(10) . C5C C6C 1.342(10) . C5C C51C 1.455(11) . C6C C7C 1.334(12) . C6C H6C 0.9500 . C7C C71C 1.416(11) . C7C N8C 1.432(11) . C51C H51G 0.9800 . C51C H51H 0.9800 . C51C H51I 0.9800 . C71C H71G 0.9800 . C71C H71H 0.9800 . C71C H71I 0.9800 . N1D N8D 1.368(9) . N1D C2D 1.396(12) . C2D N3D 1.373(10) . C2D H2D 0.9500 . N3D C3AD 1.365(10) . C3AD N4D 1.338(9) . C3AD N8D 1.443(10) . N4D C5D 1.392(10) . C5D C6D 1.473(12) . C5D C51D 1.491(12) . C6D C7D 1.350(12) . C6D H6D 0.9500 . C7D N8D 1.453(11) . C7D C71D 1.520(12) . C51D H51J 0.9800 . C51D H51K 0.9800 . C51D H51L 0.9800 . C71D H71J 0.9800 . C71D H71K 0.9800 . C71D H71L 0.9800 . B1 F21' 1.293(13) . B1 F11 1.314(11) . B1 F41' 1.322(13) . B1 F41 1.325(12) . B1 F31' 1.335(14) . B1 F31 1.353(13) . B1 F21 1.355(12) . B2 F32 1.285(11) . B2 F42 1.344(12) . B2 F12 1.388(11) . B2 F22 1.403(11) . B3 F43 1.320(12) . B3 F13 1.323(12) . B3 F23 1.328(13) . B3 F33 1.352(13) . B3' F13 1.311(12) . B3' F23' 1.335(12) . B3' F43 1.339(12) . B3' F33' 1.348(13) . O1W H11W 0.823(10) . O1W H12W 0.824(10) .