#------------------------------------------------------------------------------ #$Date: 2025-07-01 13:37:59 +0300 (Tue, 01 Jul 2025) $ #$Revision: 1108 $ #$URL: svn://localhost/testcod/cif/1/00/00/1000004.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_1000004 loop_ _publ_author_name 'Dias, H. V. Rasika' 'Parasar, Devaborniny' 'Yakovenko, Andrey A.' 'Stephens, Peter W.' 'Mu\~noz-Castro, \'Alvaro' 'Vanga, Mukundam' 'Mykhailiuk, Pavel' 'Slobodyanyuk, Evgeniy' _publ_section_title ; In situ studies of reversible solid--gas reactions of ethylene responsive silver pyrazolates ; _journal_issue 6 _journal_name_full 'Chemical Science' _journal_page_first 2019 _journal_page_last 2025 _journal_paper_doi 10.1039/D3SC04182D _journal_volume 15 _journal_year 2024 _chemical_formula_moiety 'Ag3 C18 F27 N6, C H2 Cl2' _chemical_formula_sum 'C19 H2 Ag3 Cl2 F27 N6' _chemical_formula_weight 1221.78 _space_group_crystal_system triclinic _space_group_IT_number 2 _space_group_name_Hall '-P 1' _space_group_name_H-M_alt 'P -1' _atom_sites_solution_hydrogens geom _atom_sites_solution_primary dual _audit_creation_date 2022-11-20 _audit_creation_method ; Olex2 1.5 (compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498) ; _audit_update_record ; 2023-09-20 deposited with the CCDC. 2023-11-29 downloaded from the CCDC. ; _cell_angle_alpha 95.547(2) _cell_angle_beta 98.944(2) _cell_angle_gamma 116.476(2) _cell_formula_units_Z 2 _cell_length_a 9.4750(8) _cell_length_b 10.5097(9) _cell_length_c 18.0959(16) _cell_measurement_reflns_used 9397 _cell_measurement_temperature 100(2) _cell_measurement_theta_max 37.78 _cell_measurement_theta_min 2.98 _cell_volume 1565.1(2) _computing_cell_refinement 'SAINT V8.38A (?, 2016)' _computing_data_collection 'APEX3 Ver. 2016.5-0 (Bruker-AXS, 2016)' _computing_data_reduction 'SAINT V8.38A (?, 2016)' _computing_molecular_graphics 'Olex2 1.5 (Dolomanov et al., 2009)' _computing_publication_material 'Olex2 1.5 (Dolomanov et al., 2009)' _computing_structure_refinement 'ShelXL (Sheldrick, 2015)' _computing_structure_solution 'ShelXT (Sheldrick, 2015)' _diffrn_ambient_temperature 100.01 _diffrn_detector_area_resol_mean 8 _diffrn_measured_fraction_theta_full 0.994 _diffrn_measured_fraction_theta_max 0.992 _diffrn_measurement_device_type 'Bruker D8 Quest with a Photon 100 CMOS detector' _diffrn_measurement_method '\f and \w scans' _diffrn_radiation_monochromator graphite _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0183 _diffrn_reflns_av_unetI/netI 0.0251 _diffrn_reflns_Laue_measured_fraction_full 0.994 _diffrn_reflns_Laue_measured_fraction_max 0.992 _diffrn_reflns_limit_h_max 13 _diffrn_reflns_limit_h_min -13 _diffrn_reflns_limit_k_max 15 _diffrn_reflns_limit_k_min -15 _diffrn_reflns_limit_l_max 25 _diffrn_reflns_limit_l_min -25 _diffrn_reflns_number 21034 _diffrn_reflns_point_group_measured_fraction_full 0.994 _diffrn_reflns_point_group_measured_fraction_max 0.992 _diffrn_reflns_theta_full 25.242 _diffrn_reflns_theta_max 30.506 _diffrn_reflns_theta_min 2.885 _diffrn_source 'sealed tube' _diffrn_standards_number 0 _exptl_absorpt_coefficient_mu 2.219 _exptl_absorpt_correction_T_max 0.3462 _exptl_absorpt_correction_T_min 0.2510 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details 'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0765 before and 0.0454 after correction. The Ratio of minimum to maximum transmission is 0.7250. The \l/2 correction factor is Not present.' _exptl_crystal_colour colorless _exptl_crystal_density_diffrn 2.593 _exptl_crystal_description parallelpipeds _exptl_crystal_F_000 1152 _exptl_crystal_size_max 0.38 _exptl_crystal_size_mid 0.28 _exptl_crystal_size_min 0.07 _refine_diff_density_max 1.144 _refine_diff_density_min -1.132 _refine_diff_density_rms 0.195 _refine_ls_extinction_coef 0.0160(4) _refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^ _refine_ls_extinction_method 'SHELXL-2017/1 (Sheldrick 2017)' _refine_ls_goodness_of_fit_ref 1.117 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 515 _refine_ls_number_reflns 9480 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.117 _refine_ls_R_factor_all 0.0267 _refine_ls_R_factor_gt 0.0253 _refine_ls_shift/su_max 0.002 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.0326P)^2^+1.0381P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0626 _refine_ls_wR_factor_ref 0.0636 _reflns_Friedel_coverage 0.000 _reflns_number_gt 8994 _reflns_number_total 9480 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file d3sc04182d2.cif _cod_data_source_block rad629_0m_a _cod_database_code 1000004 _shelx_shelxl_version_number 2017/1 _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 0.860 _shelx_estimated_absorpt_t_min 0.486 _olex2_refinement_description ; 1.a Secondary CH2 refined with riding coordinates: C19(H19A,H19B) ; _shelx_res_file ; TITL rad629_0m_a.res in P-1 rad629_0m_a.res created by SHELXL-2017/1 at 13:10:26 on 03-Apr-2018 REM Old TITL rad629_0m in P-1 REM SHELXT solution in P-1 REM R1 0.111, Rweak 0.006, Alpha 0.071, Orientation as input REM Formula found by SHELXT: C22 Ag3 Cl2 F24 N6 CELL 0.71073 9.475 10.5097 18.0959 95.547 98.944 116.476 ZERR 2 0.0008 0.0009 0.0016 0.002 0.002 0.002 LATT 1 SFAC C H Ag Cl F N UNIT 38 4 6 4 54 12 L.S. 16 PLAN 5 SIZE 0.07 0.28 0.38 TEMP -173.14 BOND $H LIST 4 fmap 2 acta SHEL 999 0.7 OMIT -1 3 5 REM REM REM WGHT 0.032600 1.038100 EXTI 0.016018 FVAR 0.33050 AG1 3 0.720788 0.606700 0.809213 11.00000 0.01950 0.01049 = 0.01710 0.00280 0.00058 0.00469 AG2 3 0.611579 0.747129 0.660525 11.00000 0.01588 0.01726 = 0.01630 0.00298 -0.00129 0.00585 AG3 3 0.421785 0.364662 0.657360 11.00000 0.01804 0.01705 = 0.01522 0.00250 -0.00152 0.00901 F1 5 0.966527 0.787625 0.946068 11.00000 0.02789 0.02222 = 0.02306 0.01224 -0.00037 0.00296 F2 5 1.185162 0.862573 0.904158 11.00000 0.03560 0.04688 = 0.03563 0.01429 0.00812 0.03237 F3 5 1.147442 1.010668 0.978873 11.00000 0.03215 0.02094 = 0.01850 0.00028 -0.00638 0.00665 F4 5 1.314748 1.191804 0.892065 11.00000 0.01494 0.02310 = 0.03521 0.00376 0.00009 0.00512 F5 5 1.156633 1.278736 0.916601 11.00000 0.02916 0.02027 = 0.02883 -0.00590 0.01027 0.00703 F6 5 1.229748 1.289484 0.809606 11.00000 0.02769 0.01849 = 0.02664 0.00873 0.00775 0.00118 F7 5 0.918105 1.243529 0.745024 11.00000 0.04511 0.02264 = 0.03928 0.01397 0.01394 0.02185 F8 5 1.026543 1.166102 0.667615 11.00000 0.04007 0.03199 = 0.02262 0.01488 0.01330 0.01428 F9 5 0.769044 1.056475 0.656025 11.00000 0.03316 0.02944 = 0.04406 0.01854 -0.01443 0.00563 F10 5 0.542610 0.865183 0.532937 11.00000 0.02558 0.02653 = 0.03432 0.01358 -0.00252 0.00506 F11 5 0.296642 0.825453 0.505472 11.00000 0.03464 0.03000 = 0.03122 0.00738 0.01026 0.02229 F12 5 0.401905 0.773623 0.417668 11.00000 0.04921 0.03505 = 0.01744 0.01246 0.01292 0.02530 F13 5 0.068797 0.580887 0.390477 11.00000 0.04490 0.04139 = 0.03314 0.00163 -0.01480 0.02799 F14 5 0.141611 0.440876 0.331587 11.00000 0.05153 0.07119 = 0.01208 0.00338 0.00385 0.03469 F15 5 -0.048369 0.353993 0.391781 11.00000 0.02265 0.04552 = 0.03391 0.01182 -0.00961 0.00658 F16 5 0.098847 0.175573 0.413554 11.00000 0.03553 0.02804 = 0.01738 -0.00507 0.00396 0.00614 F17 5 -0.017752 0.181926 0.505428 11.00000 0.02416 0.02949 = 0.03643 0.00525 0.01249 0.00680 F18 5 0.198707 0.161534 0.526111 11.00000 0.03643 0.02164 = 0.04268 -0.00251 -0.01646 0.01447 F19 5 0.279284 0.051255 0.645382 11.00000 0.03222 0.02102 = 0.02977 -0.00271 -0.01618 0.00835 F20 5 0.248718 -0.071845 0.735622 11.00000 0.02604 0.02098 = 0.03247 -0.00095 0.00740 -0.00388 F21 5 0.421225 -0.057777 0.668135 11.00000 0.03446 0.02324 = 0.02491 -0.00801 0.00132 0.01417 F22 5 0.524943 -0.081654 0.812219 11.00000 0.05735 0.01398 = 0.03348 -0.00047 -0.00957 0.01439 F23 5 0.531996 0.022817 0.922481 11.00000 0.03433 0.03836 = 0.03081 0.02234 0.01750 0.01971 F24 5 0.751386 0.074599 0.884648 11.00000 0.02770 0.03130 = 0.02932 0.01269 0.00685 0.02083 F25 5 0.780176 0.310903 0.979230 11.00000 0.05438 0.01999 = 0.02189 0.00392 -0.01266 0.01257 F26 5 0.942197 0.441836 0.913773 11.00000 0.01524 0.07320 = 0.03156 -0.01397 -0.00108 0.00462 F27 5 0.780099 0.505296 0.955847 11.00000 0.04661 0.02183 = 0.02074 -0.00683 -0.00857 0.01899 N1 6 0.858205 0.828693 0.806271 11.00000 0.01634 0.01222 = 0.01536 0.00376 0.00225 0.00530 N2 6 0.815591 0.887092 0.748602 11.00000 0.01723 0.01452 = 0.01602 0.00496 0.00147 0.00670 N3 6 0.419429 0.598641 0.568991 11.00000 0.01666 0.01990 = 0.01466 0.00372 0.00112 0.00904 N4 6 0.347800 0.453515 0.568032 11.00000 0.01570 0.01874 = 0.01519 0.00231 -0.00040 0.00844 N5 6 0.511552 0.283032 0.745122 11.00000 0.01579 0.01334 = 0.01457 0.00050 -0.00088 0.00583 N6 6 0.625277 0.381393 0.805484 11.00000 0.01633 0.01121 = 0.01436 0.00050 -0.00068 0.00465 C1 1 0.993787 0.932853 0.853266 11.00000 0.01436 0.01329 = 0.01503 0.00309 0.00325 0.00613 C2 1 1.042910 1.062269 0.826357 11.00000 0.01409 0.01186 = 0.01594 0.00263 0.00441 0.00495 C3 1 0.925271 1.027198 0.760182 11.00000 0.01719 0.01388 = 0.01682 0.00559 0.00372 0.00694 C4 1 1.073418 0.898815 0.920977 11.00000 0.01678 0.01537 = 0.01832 0.00413 0.00113 0.00673 C5 1 1.185412 1.205215 0.861652 11.00000 0.01687 0.01369 = 0.01793 0.00249 0.00551 0.00476 C6 1 0.909792 1.123248 0.706832 11.00000 0.02404 0.01765 = 0.02298 0.00814 0.00296 0.00719 C7 1 0.341193 0.621826 0.507522 11.00000 0.01767 0.02288 = 0.01437 0.00421 0.00262 0.01171 C8 1 0.215301 0.491010 0.465569 11.00000 0.01684 0.02443 = 0.01166 0.00266 0.00070 0.01091 C9 1 0.226019 0.388478 0.505976 11.00000 0.01508 0.02165 = 0.01445 0.00128 0.00136 0.00961 C10 1 0.395215 0.772318 0.491240 11.00000 0.02297 0.02522 = 0.01509 0.00547 0.00352 0.01295 C11 1 0.094410 0.466792 0.394928 11.00000 0.02519 0.02901 = 0.01360 0.00217 -0.00237 0.01297 C12 1 0.125526 0.226340 0.488014 11.00000 0.01864 0.02247 = 0.01584 0.00007 -0.00089 0.00930 C13 1 0.484602 0.150706 0.756845 11.00000 0.01373 0.01337 = 0.01440 0.00035 0.00161 0.00575 C14 1 0.582451 0.161264 0.825519 11.00000 0.01482 0.01200 = 0.01436 0.00188 0.00275 0.00567 C15 1 0.667935 0.309313 0.853755 11.00000 0.01417 0.01324 = 0.01475 0.00283 0.00204 0.00579 C16 1 0.358082 0.017737 0.701108 11.00000 0.02134 0.01374 = 0.01857 -0.00016 0.00029 0.00574 C17 1 0.596671 0.044740 0.861756 11.00000 0.02298 0.01425 = 0.01838 0.00458 0.00325 0.00808 C18 1 0.793544 0.391783 0.925855 11.00000 0.01855 0.01480 = 0.01662 0.00067 -0.00128 0.00589 CL1 4 0.500011 0.641521 0.914239 11.00000 0.03615 0.05122 = 0.03140 0.00430 0.01076 0.02164 CL2 4 0.330305 0.585587 0.755391 11.00000 0.03959 0.01937 = 0.03023 0.00579 0.01323 0.01144 C19 1 0.323584 0.617940 0.853264 11.00000 0.03025 0.02271 = 0.03405 0.00634 0.01683 0.01334 AFIX 23 H19A 2 0.310158 0.705586 0.864024 11.00000 -1.20000 H19B 2 0.228843 0.535125 0.863243 11.00000 -1.20000 AFIX 0 HKLF 4 REM rad629_0m_a.res in P-1 REM R1 = 0.0253 for 8994 Fo > 4sig(Fo) and 0.0267 for all 9480 data REM 515 parameters refined using 0 restraints END WGHT 0.0326 1.0384 REM Highest difference peak 1.144, deepest hole -1.132, 1-sigma level 0.195 Q1 1 0.3196 0.5096 0.5099 11.00000 0.05 1.14 Q2 1 0.5282 0.2285 0.8072 11.00000 0.05 0.91 Q3 1 0.9085 0.9795 0.8100 11.00000 0.05 0.88 Q4 1 0.4585 -0.0733 0.8307 11.00000 0.05 0.84 Q5 1 0.5056 0.6644 0.6091 11.00000 0.05 0.80 ; _shelx_res_checksum 38879 _olex2_submission_special_instructions 'No special instructions were received' 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 0.72079(2) 0.60670(2) 0.80921(2) 0.01702(4) Uani 1 1 d . . . . . Ag2 Ag 0.61158(2) 0.74713(2) 0.66052(2) 0.01784(4) Uani 1 1 d . . . . . Ag3 Ag 0.42179(2) 0.36466(2) 0.65736(2) 0.01715(4) Uani 1 1 d . . . . . F1 F 0.96653(15) 0.78762(13) 0.94607(7) 0.0279(3) Uani 1 1 d . . . . . F2 F 1.18516(17) 0.86257(17) 0.90416(8) 0.0338(3) Uani 1 1 d . . . . . F3 F 1.14744(16) 1.01067(13) 0.97887(7) 0.0278(3) Uani 1 1 d . . . . . F4 F 1.31475(14) 1.19180(13) 0.89207(8) 0.0267(2) Uani 1 1 d . . . . . F5 F 1.15663(16) 1.27874(13) 0.91660(7) 0.0282(3) Uani 1 1 d . . . . . F6 F 1.22975(15) 1.28948(13) 0.80961(7) 0.0275(2) Uani 1 1 d . . . . . F7 F 0.91811(18) 1.24353(14) 0.74502(8) 0.0322(3) Uani 1 1 d . . . . . F8 F 1.02654(17) 1.16610(15) 0.66761(7) 0.0311(3) Uani 1 1 d . . . . . F9 F 0.76904(18) 1.05647(16) 0.65603(9) 0.0410(4) Uani 1 1 d . . . . . F10 F 0.54261(16) 0.86518(14) 0.53294(8) 0.0321(3) Uani 1 1 d . . . . . F11 F 0.29664(16) 0.82545(14) 0.50547(7) 0.0287(2) Uani 1 1 d . . . . . F12 F 0.40190(18) 0.77362(15) 0.41767(7) 0.0305(3) Uani 1 1 d . . . . . F13 F 0.06880(19) 0.58089(17) 0.39048(8) 0.0401(3) Uani 1 1 d . . . . . F14 F 0.1416(2) 0.4409(2) 0.33159(7) 0.0434(4) Uani 1 1 d . . . . . F15 F -0.04837(16) 0.35399(17) 0.39178(8) 0.0393(3) Uani 1 1 d . . . . . F16 F 0.09885(17) 0.17557(14) 0.41355(7) 0.0313(3) Uani 1 1 d . . . . . F17 F -0.01775(16) 0.18193(15) 0.50543(8) 0.0316(3) Uani 1 1 d . . . . . F18 F 0.19871(18) 0.16153(14) 0.52611(9) 0.0370(3) Uani 1 1 d . . . . . F19 F 0.27928(17) 0.05125(14) 0.64538(8) 0.0327(3) Uani 1 1 d . . . . . F20 F 0.24872(16) -0.07184(14) 0.73562(8) 0.0326(3) Uani 1 1 d . . . . . F21 F 0.42123(16) -0.05778(13) 0.66814(7) 0.0289(3) Uani 1 1 d . . . . . F22 F 0.5249(2) -0.08165(13) 0.81222(8) 0.0386(3) Uani 1 1 d . . . . . F23 F 0.53200(17) 0.02282(15) 0.92248(8) 0.0310(3) Uani 1 1 d . . . . . F24 F 0.75139(15) 0.07460(14) 0.88465(7) 0.0261(2) Uani 1 1 d . . . . . F25 F 0.78018(19) 0.31090(14) 0.97923(7) 0.0366(3) Uani 1 1 d . . . . . F26 F 0.94220(16) 0.4418(2) 0.91377(9) 0.0488(5) Uani 1 1 d . . . . . F27 F 0.78010(18) 0.50530(13) 0.95585(7) 0.0314(3) Uani 1 1 d . . . . . N1 N 0.85820(17) 0.82869(15) 0.80627(8) 0.0153(2) Uani 1 1 d . . . . . N2 N 0.81559(18) 0.88709(16) 0.74860(8) 0.0163(3) Uani 1 1 d . . . . . N3 N 0.41943(18) 0.59864(17) 0.56899(8) 0.0171(3) Uani 1 1 d . . . . . N4 N 0.34780(18) 0.45351(16) 0.56803(8) 0.0169(3) Uani 1 1 d . . . . . N5 N 0.51155(17) 0.28303(15) 0.74512(8) 0.0156(2) Uani 1 1 d . . . . . N6 N 0.62528(17) 0.38139(15) 0.80548(8) 0.0153(2) Uani 1 1 d . . . . . C1 C 0.99379(19) 0.93285(17) 0.85327(9) 0.0143(3) Uani 1 1 d . . . . . C2 C 1.04291(19) 1.06227(17) 0.82636(9) 0.0143(3) Uani 1 1 d . . . . . C3 C 0.9253(2) 1.02720(18) 0.76018(9) 0.0159(3) Uani 1 1 d . . . . . C4 C 1.0734(2) 0.89881(18) 0.92098(10) 0.0174(3) Uani 1 1 d . . . . . C5 C 1.1854(2) 1.20521(18) 0.86165(10) 0.0169(3) Uani 1 1 d . . . . . C6 C 0.9098(2) 1.1232(2) 0.70683(11) 0.0225(3) Uani 1 1 d . . . . . C7 C 0.3412(2) 0.6218(2) 0.50752(10) 0.0175(3) Uani 1 1 d . . . . . C8 C 0.2153(2) 0.4910(2) 0.46557(9) 0.0175(3) Uani 1 1 d . . . . . C9 C 0.2260(2) 0.38848(19) 0.50598(9) 0.0171(3) Uani 1 1 d . . . . . C10 C 0.3952(2) 0.7723(2) 0.49124(10) 0.0204(3) Uani 1 1 d . . . . . C11 C 0.0944(2) 0.4668(2) 0.39493(10) 0.0235(3) Uani 1 1 d . . . . . C12 C 0.1255(2) 0.2263(2) 0.48801(10) 0.0200(3) Uani 1 1 d . . . . . C13 C 0.48460(19) 0.15071(17) 0.75685(9) 0.0144(3) Uani 1 1 d . . . . . C14 C 0.58245(19) 0.16126(17) 0.82552(9) 0.0141(3) Uani 1 1 d . . . . . C15 C 0.66794(19) 0.30931(17) 0.85375(9) 0.0144(3) Uani 1 1 d . . . . . C16 C 0.3581(2) 0.01774(19) 0.70111(10) 0.0196(3) Uani 1 1 d . . . . . C17 C 0.5967(2) 0.04474(19) 0.86176(10) 0.0188(3) Uani 1 1 d . . . . . C18 C 0.7935(2) 0.39178(19) 0.92585(10) 0.0182(3) Uani 1 1 d . . . . . Cl1 Cl 0.50001(8) 0.64152(8) 0.91424(3) 0.03900(13) Uani 1 1 d . . . . . Cl2 Cl 0.33031(7) 0.58559(5) 0.75539(3) 0.02990(10) Uani 1 1 d . . . . . C19 C 0.3236(3) 0.6179(2) 0.85326(13) 0.0274(4) Uani 1 1 d . . . . . H19A H 0.310158 0.705586 0.864024 0.033 Uiso 1 1 calc R . . . . H19B H 0.228843 0.535125 0.863243 0.033 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 Ag1 0.01950(7) 0.01049(6) 0.01710(7) 0.00280(4) 0.00058(4) 0.00469(5) Ag2 0.01588(6) 0.01726(7) 0.01630(7) 0.00298(4) -0.00129(4) 0.00585(5) Ag3 0.01804(7) 0.01705(7) 0.01522(6) 0.00250(4) -0.00152(4) 0.00901(5) F1 0.0279(6) 0.0222(5) 0.0231(5) 0.0122(4) -0.0004(4) 0.0030(5) F2 0.0356(7) 0.0469(8) 0.0356(7) 0.0143(6) 0.0081(5) 0.0324(7) F3 0.0322(6) 0.0209(5) 0.0185(5) 0.0003(4) -0.0064(4) 0.0067(5) F4 0.0149(5) 0.0231(5) 0.0352(6) 0.0038(5) 0.0001(4) 0.0051(4) F5 0.0292(6) 0.0203(5) 0.0288(6) -0.0059(4) 0.0103(5) 0.0070(5) F6 0.0277(6) 0.0185(5) 0.0266(6) 0.0087(4) 0.0078(5) 0.0012(4) F7 0.0451(8) 0.0226(6) 0.0393(7) 0.0140(5) 0.0139(6) 0.0218(6) F8 0.0401(7) 0.0320(6) 0.0226(6) 0.0149(5) 0.0133(5) 0.0143(6) F9 0.0332(7) 0.0294(7) 0.0441(8) 0.0185(6) -0.0144(6) 0.0056(6) F10 0.0256(6) 0.0265(6) 0.0343(7) 0.0136(5) -0.0025(5) 0.0051(5) F11 0.0346(7) 0.0300(6) 0.0312(6) 0.0074(5) 0.0103(5) 0.0223(5) F12 0.0492(8) 0.0351(7) 0.0174(5) 0.0125(5) 0.0129(5) 0.0253(6) F13 0.0449(8) 0.0414(8) 0.0331(7) 0.0016(6) -0.0148(6) 0.0280(7) F14 0.0515(9) 0.0712(11) 0.0121(5) 0.0034(6) 0.0039(5) 0.0347(9) F15 0.0226(6) 0.0455(8) 0.0339(7) 0.0118(6) -0.0096(5) 0.0066(6) F16 0.0355(7) 0.0280(6) 0.0174(5) -0.0051(4) 0.0040(5) 0.0061(5) F17 0.0242(6) 0.0295(6) 0.0364(7) 0.0053(5) 0.0125(5) 0.0068(5) F18 0.0364(7) 0.0216(6) 0.0427(8) -0.0025(5) -0.0165(6) 0.0145(5) F19 0.0322(6) 0.0210(6) 0.0298(6) -0.0027(5) -0.0162(5) 0.0084(5) F20 0.0260(6) 0.0210(6) 0.0325(7) -0.0009(5) 0.0074(5) -0.0039(5) F21 0.0345(6) 0.0232(6) 0.0249(6) -0.0080(4) 0.0013(5) 0.0142(5) F22 0.0573(9) 0.0140(5) 0.0335(7) -0.0005(5) -0.0096(6) 0.0144(6) F23 0.0343(7) 0.0384(7) 0.0308(6) 0.0223(5) 0.0175(5) 0.0197(6) F24 0.0277(6) 0.0313(6) 0.0293(6) 0.0127(5) 0.0068(5) 0.0208(5) F25 0.0544(9) 0.0200(6) 0.0219(6) 0.0039(4) -0.0127(5) 0.0126(6) F26 0.0152(6) 0.0732(12) 0.0316(7) -0.0140(7) -0.0011(5) 0.0046(7) F27 0.0466(8) 0.0218(6) 0.0207(5) -0.0068(4) -0.0086(5) 0.0190(6) N1 0.0163(6) 0.0122(6) 0.0154(6) 0.0038(5) 0.0022(5) 0.0053(5) N2 0.0172(6) 0.0145(6) 0.0160(6) 0.0050(5) 0.0015(5) 0.0067(5) N3 0.0167(6) 0.0199(7) 0.0147(6) 0.0037(5) 0.0011(5) 0.0090(5) N4 0.0157(6) 0.0187(6) 0.0152(6) 0.0023(5) -0.0004(5) 0.0084(5) N5 0.0158(6) 0.0133(6) 0.0146(6) 0.0005(5) -0.0009(5) 0.0058(5) N6 0.0163(6) 0.0112(6) 0.0144(6) 0.0005(5) -0.0007(5) 0.0047(5) C1 0.0144(7) 0.0133(6) 0.0150(6) 0.0031(5) 0.0032(5) 0.0061(6) C2 0.0141(6) 0.0119(6) 0.0159(7) 0.0026(5) 0.0044(5) 0.0049(5) C3 0.0172(7) 0.0139(7) 0.0168(7) 0.0056(5) 0.0037(6) 0.0069(6) C4 0.0168(7) 0.0154(7) 0.0183(7) 0.0041(6) 0.0011(6) 0.0067(6) C5 0.0169(7) 0.0137(7) 0.0179(7) 0.0025(5) 0.0055(6) 0.0048(6) C6 0.0240(8) 0.0176(8) 0.0230(8) 0.0081(6) 0.0030(7) 0.0072(7) C7 0.0177(7) 0.0229(8) 0.0144(7) 0.0042(6) 0.0026(6) 0.0117(6) C8 0.0168(7) 0.0244(8) 0.0117(6) 0.0027(6) 0.0007(5) 0.0109(6) C9 0.0151(7) 0.0217(8) 0.0145(7) 0.0013(6) 0.0014(5) 0.0096(6) C10 0.0230(8) 0.0252(8) 0.0151(7) 0.0055(6) 0.0035(6) 0.0130(7) C11 0.0252(9) 0.0290(9) 0.0136(7) 0.0022(6) -0.0024(6) 0.0130(7) C12 0.0186(7) 0.0225(8) 0.0158(7) 0.0001(6) -0.0009(6) 0.0093(7) C13 0.0137(6) 0.0134(7) 0.0144(7) 0.0004(5) 0.0016(5) 0.0058(5) C14 0.0148(7) 0.0120(6) 0.0144(6) 0.0019(5) 0.0027(5) 0.0057(5) C15 0.0142(6) 0.0132(7) 0.0148(7) 0.0028(5) 0.0020(5) 0.0058(5) C16 0.0213(8) 0.0137(7) 0.0186(7) -0.0002(6) 0.0003(6) 0.0057(6) C17 0.0230(8) 0.0143(7) 0.0184(7) 0.0046(6) 0.0033(6) 0.0081(6) C18 0.0186(7) 0.0148(7) 0.0166(7) 0.0007(6) -0.0013(6) 0.0059(6) Cl1 0.0361(3) 0.0512(3) 0.0314(3) 0.0043(2) 0.0108(2) 0.0216(3) Cl2 0.0396(3) 0.0194(2) 0.0302(2) 0.00579(16) 0.0132(2) 0.01144(19) C19 0.0303(10) 0.0227(9) 0.0341(10) 0.0063(7) 0.0168(8) 0.0133(8) loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 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' Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0061 0.0033 '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 N6 Ag1 N1 167.87(6) . . ? N2 Ag2 N3 174.98(6) . . ? N5 Ag3 N4 176.13(6) . . ? N2 N1 Ag1 120.82(11) . . ? C1 N1 Ag1 131.01(11) . . ? C1 N1 N2 108.15(13) . . ? N1 N2 Ag2 117.70(10) . . ? C3 N2 Ag2 134.15(12) . . ? C3 N2 N1 108.04(14) . . ? N4 N3 Ag2 121.37(11) . . ? C7 N3 Ag2 130.62(13) . . ? C7 N3 N4 107.91(14) . . ? N3 N4 Ag3 121.83(11) . . ? C9 N4 Ag3 130.08(12) . . ? C9 N4 N3 108.00(14) . . ? N6 N5 Ag3 117.03(10) . . ? C13 N5 Ag3 135.02(11) . . ? C13 N5 N6 107.95(13) . . ? N5 N6 Ag1 121.96(11) . . ? C15 N6 Ag1 129.82(11) . . ? C15 N6 N5 108.00(13) . . ? N1 C1 C2 110.12(15) . . ? N1 C1 C4 120.29(15) . . ? C2 C1 C4 129.52(15) . . ? C1 C2 C3 103.64(14) . . ? C1 C2 C5 127.81(15) . . ? C3 C2 C5 128.54(15) . . ? N2 C3 C2 110.06(14) . . ? N2 C3 C6 121.05(15) . . ? C2 C3 C6 128.88(15) . . ? F1 C4 F2 107.07(15) . . ? F1 C4 C1 111.58(14) . . ? F2 C4 C1 111.29(15) . . ? F3 C4 F1 107.33(15) . . ? F3 C4 F2 107.16(15) . . ? F3 C4 C1 112.13(14) . . ? F4 C5 F5 107.24(15) . . ? F4 C5 F6 106.28(14) . . ? F4 C5 C2 112.11(14) . . ? F5 C5 F6 106.98(14) . . ? F5 C5 C2 112.78(14) . . ? F6 C5 C2 111.07(14) . . ? F7 C6 C3 111.00(16) . . ? F8 C6 F7 107.02(15) . . ? F8 C6 C3 112.56(16) . . ? F9 C6 F7 107.46(17) . . ? F9 C6 F8 107.02(17) . . ? F9 C6 C3 111.49(15) . . ? N3 C7 C8 110.16(16) . . ? N3 C7 C10 120.71(16) . . ? C8 C7 C10 129.11(16) . . ? C7 C8 C11 128.21(17) . . ? C9 C8 C7 103.73(15) . . ? C9 C8 C11 128.04(17) . . ? N4 C9 C8 110.20(16) . . ? N4 C9 C12 120.64(16) . . ? C8 C9 C12 129.16(15) . . ? F10 C10 F12 107.25(16) . . ? F10 C10 C7 111.73(15) . . ? F11 C10 F10 106.96(16) . . ? F11 C10 F12 107.24(15) . . ? F11 C10 C7 112.78(15) . . ? F12 C10 C7 110.59(15) . . ? F13 C11 F14 106.87(17) . . ? F13 C11 C8 111.95(16) . . ? F14 C11 C8 112.21(16) . . ? F15 C11 F13 106.89(17) . . ? F15 C11 F14 106.77(17) . . ? F15 C11 C8 111.79(16) . . ? F16 C12 C9 110.84(15) . . ? F17 C12 F16 107.16(15) . . ? F17 C12 F18 106.77(17) . . ? F17 C12 C9 112.75(15) . . ? F18 C12 F16 107.33(16) . . ? F18 C12 C9 111.70(15) . . ? N5 C13 C14 110.14(14) . . ? N5 C13 C16 120.52(15) . . ? C14 C13 C16 129.29(15) . . ? C13 C14 C17 129.58(15) . . ? C15 C14 C13 103.53(14) . . ? C15 C14 C17 126.89(15) . . ? N6 C15 C14 110.38(14) . . ? N6 C15 C18 119.51(15) . . ? C14 C15 C18 130.11(15) . . ? F19 C16 F20 107.70(16) . . ? F19 C16 F21 106.85(15) . . ? F19 C16 C13 111.58(14) . . ? F20 C16 C13 111.09(15) . . ? F21 C16 F20 106.93(15) . . ? F21 C16 C13 112.41(15) . . ? F22 C17 C14 111.13(15) . . ? F23 C17 F22 107.70(16) . . ? F23 C17 F24 106.77(15) . . ? F23 C17 C14 113.28(15) . . ? F24 C17 F22 105.89(16) . . ? F24 C17 C14 111.66(14) . . ? F25 C18 C15 111.94(15) . . ? F26 C18 F25 108.32(17) . . ? F26 C18 F27 106.97(16) . . ? F26 C18 C15 111.50(15) . . ? F27 C18 F25 106.13(15) . . ? F27 C18 C15 111.68(15) . . ? Cl1 C19 Cl2 111.67(11) . . ? Cl1 C19 H19A 109.3 . . ? Cl1 C19 H19B 109.3 . . ? Cl2 C19 H19A 109.3 . . ? Cl2 C19 H19B 109.3 . . ? H19A C19 H19B 107.9 . . ? 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 2.1162(14) . ? Ag1 N6 2.1142(14) . ? Ag2 N2 2.1199(15) . ? Ag2 N3 2.1267(15) . ? Ag3 N4 2.1212(15) . ? Ag3 N5 2.1156(14) . ? F1 C4 1.337(2) . ? F2 C4 1.340(2) . ? F3 C4 1.330(2) . ? F4 C5 1.336(2) . ? F5 C5 1.3356(19) . ? F6 C5 1.342(2) . ? F7 C6 1.344(2) . ? F8 C6 1.339(2) . ? F9 C6 1.333(2) . ? F10 C10 1.337(2) . ? F11 C10 1.328(2) . ? F12 C10 1.344(2) . ? F13 C11 1.332(2) . ? F14 C11 1.340(2) . ? F15 C11 1.331(2) . ? F16 C12 1.341(2) . ? F17 C12 1.325(2) . ? F18 C12 1.335(2) . ? F19 C16 1.329(2) . ? F20 C16 1.340(2) . ? F21 C16 1.337(2) . ? F22 C17 1.344(2) . ? F23 C17 1.330(2) . ? F24 C17 1.340(2) . ? F25 C18 1.331(2) . ? F26 C18 1.329(2) . ? F27 C18 1.329(2) . ? N1 N2 1.3574(19) . ? N1 C1 1.341(2) . ? N2 C3 1.342(2) . ? N3 N4 1.362(2) . ? N3 C7 1.343(2) . ? N4 C9 1.344(2) . ? N5 N6 1.3584(19) . ? N5 C13 1.342(2) . ? N6 C15 1.338(2) . ? C1 C2 1.392(2) . ? C1 C4 1.496(2) . ? C2 C3 1.395(2) . ? C2 C5 1.492(2) . ? C3 C6 1.500(2) . ? C7 C8 1.394(2) . ? C7 C10 1.505(3) . ? C8 C9 1.390(2) . ? C8 C11 1.494(2) . ? C9 C12 1.505(3) . ? C13 C14 1.393(2) . ? C13 C16 1.505(2) . ? C14 C15 1.390(2) . ? C14 C17 1.491(2) . ? C15 C18 1.500(2) . ? Cl1 C19 1.754(2) . ? Cl2 C19 1.787(2) . ? C19 H19A 0.9900 . ? C19 H19B 0.9900 . ?