#------------------------------------------------------------------------------ #$Date: 2025-07-01 13:37:59 +0300 (Tue, 01 Jul 2025) $ #$Revision: 1108 $ #$URL: svn://localhost/testcod/cif/1/00/00/1000009.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_1000009 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 'C16 H8 Ag2 F18 N4' _chemical_formula_sum 'C16 H8 Ag2 F18 N4' _chemical_formula_weight 814.00 _space_group_crystal_system orthorhombic _space_group_IT_number 33 _space_group_name_Hall 'P 2c -2n' _space_group_name_H-M_alt 'P n a 21' _atom_sites_solution_hydrogens difmap _atom_sites_solution_primary dual _audit_creation_date 2023-04-17 _audit_creation_method ; Olex2 1.5 (compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748) ; _audit_update_record ; 2023-04-17 deposited with the CCDC. 2023-11-29 downloaded from the CCDC. ; _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_formula_units_Z 8 _cell_length_a 18.4248(8) _cell_length_b 29.1743(13) _cell_length_c 8.8130(4) _cell_measurement_reflns_used 9826 _cell_measurement_temperature 100.0 _cell_measurement_theta_max 30.52 _cell_measurement_theta_min 3.05 _cell_volume 4737.3(4) _computing_cell_refinement 'SAINT V8.38A (Bruker, 2018)' _computing_data_reduction 'SAINT V8.38A (Bruker, 2018)' _computing_molecular_graphics 'Olex2 1.5 (Dolomanov et al., 2009)' _computing_publication_material 'Olex2 1.5 (Dolomanov et al., 2009)' _computing_structure_refinement 'SHELXL 2018/3 (Sheldrick, 2015)' _computing_structure_solution 'SHELXT 2014/5 (Sheldrick, 2014)' _diffrn_ambient_temperature 100.0 _diffrn_detector_area_resol_mean 8 _diffrn_measured_fraction_theta_full 0.997 _diffrn_measured_fraction_theta_max 0.995 _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 0.0339 _diffrn_reflns_av_unetI/netI 0.0281 _diffrn_reflns_Laue_measured_fraction_full 0.997 _diffrn_reflns_Laue_measured_fraction_max 0.995 _diffrn_reflns_limit_h_max 26 _diffrn_reflns_limit_h_min -26 _diffrn_reflns_limit_k_max 41 _diffrn_reflns_limit_k_min -41 _diffrn_reflns_limit_l_max 12 _diffrn_reflns_limit_l_min -12 _diffrn_reflns_number 64520 _diffrn_reflns_point_group_measured_fraction_full 0.997 _diffrn_reflns_point_group_measured_fraction_max 0.994 _diffrn_reflns_theta_full 25.242 _diffrn_reflns_theta_max 30.564 _diffrn_reflns_theta_min 2.918 _diffrn_source 'sealed tube' _diffrn_source_current 30.0 _diffrn_source_power 1.5 _diffrn_source_voltage 50.0 _diffrn_standards_number 0 _exptl_absorpt_coefficient_mu 1.809 _exptl_absorpt_correction_T_max 0.3368 _exptl_absorpt_correction_T_min 0.2594 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details 'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0691 before and 0.0544 after correction. The Ratio of minimum to maximum transmission is 0.7702. The \l/2 correction factor is Not present.' _exptl_crystal_colour colourless _exptl_crystal_colour_primary colourless _exptl_crystal_density_diffrn 2.283 _exptl_crystal_description rods _exptl_crystal_F_000 3104 _exptl_crystal_size_max 0.35 _exptl_crystal_size_mid 0.12 _exptl_crystal_size_min 0.08 _refine_diff_density_max 1.078 _refine_diff_density_min -0.796 _refine_diff_density_rms 0.101 _refine_ls_abs_structure_details ; Refined as an inversion twin. ; _refine_ls_abs_structure_Flack 0.49(2) _refine_ls_extinction_coef 0.00029(4) _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 1.082 _refine_ls_hydrogen_treatment refall _refine_ls_matrix_type full _refine_ls_number_parameters 787 _refine_ls_number_reflns 14467 _refine_ls_number_restraints 121 _refine_ls_restrained_S_all 1.077 _refine_ls_R_factor_all 0.0301 _refine_ls_R_factor_gt 0.0273 _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^)+(0.0217P)^2^+5.7968P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0601 _refine_ls_wR_factor_ref 0.0610 _reflns_Friedel_coverage 0.886 _reflns_Friedel_fraction_full 0.998 _reflns_Friedel_fraction_max 0.993 _reflns_number_gt 13737 _reflns_number_total 14467 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file d3sc04182d2.cif _cod_data_source_block rad679a_b _cod_database_code 1000009 _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 0.869 _shelx_estimated_absorpt_t_min 0.570 _olex2_refinement_description ; 1. Twinned data refinement Scales: 0.51(2) 0.49(2) 2. Restrained distances C32-H32A \\sim C31-H31A \\sim C31-H31B \\sim C32-H32B \\sim C29-H29B \\sim C29-H29A \\sim C30-H30A ~ C30-H30B \\sim C13-H13A \\sim C14-H14A \\sim C14-H14B \\sim C13-H13B \\sim C15-H15B \\sim C16-H16A ~ C16-H16B \\sim C15-H15A with sigma of 0.02 ; _shelx_res_file ; TITL rad679a_b.res in Pna2(1) rad679a_b.res created by SHELXL-2018/3 at 06:35:35 on 17-Apr-2023 REM Old TITL rad679a in Pnma REM SHELXT solution in Pna2(1) REM R1 0.210, Rweak 0.019, Alpha 0.066, Orientation a'=-a, b'=c, c'=b REM Flack x = 0.496 ( 0.006 ) from Parsons' quotients REM Formula found by SHELXT: C34 Ag4 F36 N6 CELL 0.71073 18.4248 29.1743 8.813 90 90 90 ZERR 8 0.0008 0.0013 0.0004 0 0 0 LATT -1 SYMM -X,-Y,0.5+Z SYMM 0.5+X,0.5-Y,+Z SYMM 0.5-X,0.5+Y,0.5+Z SFAC C H Ag F N UNIT 128 64 16 144 32 SADI C32 H32a C31 H31a C31 H31b C32 H32b C29 H29b C29 H29a C30 H30a C30 = H30B C13 H13A C14 H14A C14 H14B C13 H13B C15 H15B C16 H16A C16 H16B C15 H15A L.S. 16 PLAN 5 SIZE 0.08 0.12 0.35 TEMP -173.15 CONF BOND $H LIST 4 fmap 2 acta MORE -1 TWIN -1 0 0 0 -1 0 0 0 -1 2 OMIT 1 4 -6 OMIT 1 4 6 REM REM REM WGHT 0.021700 5.796800 EXTI 0.000288 BASF 0.49497 FVAR 0.10151 AG1 3 0.644196 0.388343 0.731613 11.00000 0.01150 0.01329 = 0.01625 0.00218 -0.00212 -0.00116 AG2 3 0.460706 0.359075 0.708579 11.00000 0.01136 0.01647 = 0.01993 0.00285 0.00199 0.00023 F1 4 0.720433 0.431792 0.470480 11.00000 0.01200 0.04661 = 0.04241 0.01471 -0.00258 -0.00127 F2 4 0.680145 0.499666 0.444716 11.00000 0.03005 0.02752 = 0.06422 -0.01443 0.00446 -0.01416 F3 4 0.693093 0.456532 0.251206 11.00000 0.02814 0.07851 = 0.01259 -0.00021 0.00718 -0.01832 F4 4 0.573274 0.507107 0.171918 11.00000 0.05997 0.04490 = 0.05069 0.03362 -0.01617 -0.02305 F5 4 0.548698 0.444943 0.056641 11.00000 0.05987 0.06933 = 0.01607 0.00338 0.00286 0.00692 F6 4 0.462874 0.485240 0.151253 11.00000 0.03028 0.06569 = 0.04387 0.03138 -0.00541 0.01085 F7 4 0.398441 0.400040 0.211600 11.00000 0.02542 0.05579 = 0.02385 -0.01391 -0.00977 0.00048 F8 4 0.364513 0.451393 0.371228 11.00000 0.01559 0.02733 = 0.05145 -0.00451 -0.00826 0.00931 F9 4 0.373596 0.381372 0.441370 11.00000 0.01586 0.03336 = 0.04081 0.00776 -0.00577 -0.00937 F10 4 0.760265 0.314007 0.697411 11.00000 0.01561 0.02839 = 0.05862 0.00774 0.00054 -0.00251 F11 4 0.762818 0.240636 0.706021 11.00000 0.02079 0.02890 = 0.05590 -0.01094 0.00003 0.00994 F12 4 0.756405 0.279305 0.911535 11.00000 0.02963 0.07330 = 0.02853 -0.00330 -0.01432 -0.00010 F13 4 0.679046 0.186024 0.891027 11.00000 0.05695 0.02044 = 0.05263 0.01034 -0.02442 0.00583 F14 4 0.647037 0.167159 0.667847 11.00000 0.08778 0.02244 = 0.05455 -0.01627 -0.01462 0.02082 F15 4 0.569272 0.165953 0.847507 11.00000 0.05097 0.02311 = 0.11641 0.02938 -0.00433 -0.00834 F16 4 0.435373 0.224188 0.853066 11.00000 0.04699 0.06106 = 0.04860 0.01248 0.01030 -0.02969 F17 4 0.469573 0.196482 0.640330 11.00000 0.03174 0.02673 = 0.08099 -0.02195 -0.00153 -0.00919 F18 4 0.417715 0.261703 0.650325 11.00000 0.01579 0.03219 = 0.05773 -0.00211 -0.00645 -0.00515 N1 5 0.579908 0.414403 0.536430 11.00000 0.00901 0.01450 = 0.01594 -0.00006 -0.00141 -0.00064 N2 5 0.508924 0.403004 0.525745 11.00000 0.01095 0.01189 = 0.01984 0.00100 0.00012 -0.00107 N3 5 0.613886 0.314323 0.736259 11.00000 0.01013 0.01425 = 0.01916 -0.00022 -0.00211 -0.00002 N4 5 0.542831 0.302913 0.724184 11.00000 0.01067 0.01643 = 0.01997 0.00094 0.00035 -0.00107 C1 1 0.596734 0.439505 0.414806 11.00000 0.01293 0.01156 = 0.01397 -0.00170 -0.00168 -0.00022 C2 1 0.536112 0.445224 0.322225 11.00000 0.01782 0.01745 = 0.01740 0.00232 -0.00358 0.00203 C3 1 0.482101 0.421236 0.398434 11.00000 0.01406 0.01219 = 0.01782 -0.00285 -0.00505 0.00291 C4 1 0.672419 0.457065 0.394571 11.00000 0.02090 0.02102 = 0.01411 0.00026 0.00154 -0.00313 C5 1 0.530101 0.470417 0.175687 11.00000 0.02726 0.02840 = 0.02449 0.01059 -0.00331 -0.00153 C6 1 0.405104 0.413660 0.355202 11.00000 0.01973 0.01549 = 0.02459 -0.00191 -0.00486 0.00100 C7 1 0.651743 0.275942 0.758807 11.00000 0.01625 0.01445 = 0.01492 -0.00001 -0.00297 0.00267 C8 1 0.605682 0.238329 0.761926 11.00000 0.02208 0.01272 = 0.02011 -0.00031 -0.00185 0.00029 C9 1 0.537637 0.257275 0.737197 11.00000 0.01685 0.01599 = 0.01900 -0.00043 0.00055 -0.00239 C10 1 0.732658 0.277688 0.768905 11.00000 0.02085 0.02223 = 0.01959 -0.00182 -0.00169 0.00431 C11 1 0.625298 0.189441 0.790213 11.00000 0.03676 0.01322 = 0.04284 0.00001 -0.00938 0.00289 C12 1 0.465353 0.234680 0.719971 11.00000 0.01946 0.02126 = 0.03487 0.00234 -0.00103 -0.00820 C13 1 0.706049 0.444536 0.858173 11.00000 0.02429 0.02248 = 0.02636 -0.00402 -0.00110 -0.00641 C14 1 0.716432 0.404435 0.933682 11.00000 0.02573 0.02428 = 0.01915 -0.00048 -0.00618 -0.00100 C15 1 0.361535 0.391560 0.821756 11.00000 0.03104 0.04786 = 0.03374 0.01226 0.01593 0.02379 C16 1 0.369866 0.349311 0.881364 11.00000 0.02290 0.03237 = 0.02660 0.00013 0.00949 -0.00132 AG3 3 0.648060 0.112786 0.292168 11.00000 0.01191 0.01262 = 0.01772 0.00243 0.00309 0.00180 AG4 3 0.469972 0.146370 0.296839 11.00000 0.01221 0.01584 = 0.01843 0.00216 -0.00183 -0.00002 F19 4 0.717578 0.066064 0.556842 11.00000 0.01323 0.04613 = 0.03844 0.01649 -0.00185 -0.00094 F20 4 0.672378 -0.001018 0.582123 11.00000 0.02683 0.02426 = 0.05573 -0.00705 -0.00700 0.01011 F21 4 0.684541 0.042553 0.777133 11.00000 0.02892 0.06239 = 0.02196 0.00400 -0.00646 0.01317 F22 4 0.560269 -0.007810 0.834227 11.00000 0.05591 0.04128 = 0.04094 0.02850 0.01376 0.01473 F23 4 0.535321 0.053644 0.954710 11.00000 0.06816 0.06809 = 0.01222 0.00355 0.00035 -0.00406 F24 4 0.450204 0.015979 0.846910 11.00000 0.03125 0.07091 = 0.04808 0.03783 0.00549 -0.01482 F25 4 0.388699 0.101683 0.783679 11.00000 0.02479 0.06165 = 0.02493 -0.01094 0.01053 0.00173 F26 4 0.360127 0.051994 0.614570 11.00000 0.01668 0.02431 = 0.04962 -0.00091 0.00333 -0.00659 F27 4 0.371255 0.122772 0.554392 11.00000 0.01530 0.02569 = 0.03484 0.00438 0.00368 0.00558 F28 4 0.765445 0.181912 0.379499 11.00000 0.01688 0.03113 = 0.08070 0.01599 -0.00502 0.00648 F29 4 0.779076 0.215982 0.166630 11.00000 0.02034 0.07473 = 0.03770 -0.01044 0.01395 0.00377 F30 4 0.777985 0.254652 0.373251 11.00000 0.01741 0.03439 = 0.05617 -0.01272 -0.00354 -0.00609 F31 4 0.710891 0.316863 0.187351 11.00000 0.04045 0.02263 = 0.05233 0.00293 0.02829 -0.00573 F32 4 0.664974 0.330468 0.403073 11.00000 0.08122 0.02818 = 0.03159 -0.01568 0.01576 -0.01860 F33 4 0.601409 0.339669 0.203346 11.00000 0.03945 0.01851 = 0.09923 0.02210 -0.00421 0.00265 F34 4 0.481771 0.308353 0.355983 11.00000 0.02841 0.02247 = 0.05589 -0.01289 -0.00109 0.01038 F35 4 0.427977 0.246262 0.292988 11.00000 0.01381 0.02696 = 0.08489 -0.00309 0.00152 0.00408 F36 4 0.473972 0.289522 0.121349 11.00000 0.05116 0.05350 = 0.03519 0.00708 -0.01584 0.02677 N5 5 0.580035 0.088234 0.482740 11.00000 0.01079 0.01467 = 0.01435 0.00006 0.00087 0.00003 N6 5 0.509433 0.101115 0.485061 11.00000 0.01111 0.01507 = 0.01169 0.00068 -0.00020 0.00076 N7 5 0.624605 0.187563 0.294784 11.00000 0.01233 0.01344 = 0.02309 0.00482 0.00028 0.00156 N8 5 0.554775 0.201277 0.285593 11.00000 0.01240 0.01505 = 0.02121 -0.00009 0.00170 0.00307 C17 1 0.592435 0.061580 0.604095 11.00000 0.01484 0.01323 = 0.01347 -0.00057 -0.00305 -0.00148 C18 1 0.529209 0.055984 0.688379 11.00000 0.01765 0.01716 = 0.01371 0.00146 0.00039 -0.00103 C19 1 0.478888 0.082098 0.607407 11.00000 0.01234 0.01508 = 0.01375 0.00038 0.00037 -0.00332 C20 1 0.666429 0.042066 0.629737 11.00000 0.01446 0.02214 = 0.02237 0.00236 -0.00189 0.00113 C21 1 0.518894 0.029608 0.828395 11.00000 0.02683 0.03348 = 0.02193 0.00821 0.00349 0.00029 C22 1 0.399902 0.089698 0.638727 11.00000 0.01662 0.02148 = 0.01732 -0.00213 0.00364 -0.00278 C23 1 0.667135 0.224657 0.292053 11.00000 0.01465 0.01475 = 0.02103 0.00031 0.00249 0.00055 C24 1 0.625265 0.264163 0.277342 11.00000 0.02036 0.01178 = 0.01723 0.00402 0.00213 0.00110 C25 1 0.554660 0.247230 0.273942 11.00000 0.01694 0.01475 = 0.01640 0.00139 -0.00023 0.00399 C26 1 0.747503 0.219249 0.302998 11.00000 0.01207 0.02237 = 0.02976 -0.00305 0.00374 -0.00037 C27 1 0.650552 0.312650 0.268064 11.00000 0.02544 0.01595 = 0.02804 0.00033 0.01031 0.00093 C28 1 0.484376 0.272802 0.260714 11.00000 0.01914 0.02068 = 0.02855 -0.00164 -0.00135 0.00549 C29 1 0.701617 0.054291 0.163037 11.00000 0.02694 0.01672 = 0.03130 -0.00490 -0.00078 0.00671 C30 1 0.718637 0.093128 0.092216 11.00000 0.02700 0.02870 = 0.02339 -0.00241 0.00994 0.00613 C31 1 0.372606 0.112494 0.176926 11.00000 0.03031 0.03779 = 0.03197 0.00443 -0.01282 -0.01182 C32 1 0.386107 0.152146 0.106895 11.00000 0.03366 0.03135 = 0.02735 0.00224 -0.01599 -0.00151 H14A 2 0.684413 0.399585 1.014553 11.00000 0.03047 H31A 2 0.334204 0.107734 0.244110 11.00000 0.01203 H13A 2 0.742072 0.453237 0.786867 11.00000 0.02057 H15A 2 0.328751 0.395606 0.741159 11.00000 0.05142 H29A 2 0.731161 0.040806 0.238597 11.00000 0.03377 H30A 2 0.762061 0.107661 0.122457 11.00000 0.03191 H13B 2 0.668952 0.465568 0.885802 11.00000 0.03860 H29B 2 0.663625 0.034858 0.129677 11.00000 0.03106 H30B 2 0.691748 0.105407 0.010945 11.00000 0.03154 H14B 2 0.754274 0.385045 0.902340 11.00000 0.03542 H16A 2 0.346934 0.323058 0.838249 11.00000 0.02560 H16B 2 0.397049 0.343595 0.969945 11.00000 0.01653 H31B 2 0.389402 0.082632 0.154973 11.00000 0.04098 H15B 2 0.383946 0.417077 0.868356 11.00000 0.05580 H32A 2 0.362040 0.179608 0.134504 11.00000 0.04884 H32B 2 0.418002 0.149048 0.024222 11.00000 0.06414 HKLF 4 REM rad679a_b.res in Pna2(1) REM wR2 = 0.0610, GooF = S = 1.082, Restrained GooF = 1.077 for all data REM R1 = 0.0273 for 13737 Fo > 4sig(Fo) and 0.0301 for all 14467 data REM 787 parameters refined using 121 restraints END WGHT 0.0217 5.7975 REM Highest difference peak 1.078, deepest hole -0.796, 1-sigma level 0.101 Q1 1 0.4722 0.1759 0.2935 11.00000 0.05 1.08 Q2 1 0.6423 0.4182 0.7308 11.00000 0.05 1.06 Q3 1 0.4594 0.3294 0.7059 11.00000 0.05 1.01 Q4 1 0.4577 0.3889 0.7075 11.00000 0.05 0.97 Q5 1 0.4709 0.1176 0.2848 11.00000 0.05 0.89 ; _shelx_res_checksum 42105 _olex2_submission_special_instructions 'No special instructions were received' loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, -y, z+1/2' 'x+1/2, -y+1/2, z' '-x+1/2, 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 0.64420(2) 0.38834(2) 0.73161(3) 0.01368(6) Uani 1 1 d . . . . . Ag2 Ag 0.46071(2) 0.35908(2) 0.70858(4) 0.01592(7) Uani 1 1 d . . . . . F1 F 0.72043(16) 0.43179(12) 0.4705(5) 0.0337(8) Uani 1 1 d . . . . . F2 F 0.68014(18) 0.49967(11) 0.4447(5) 0.0406(9) Uani 1 1 d . . . . . F3 F 0.69309(18) 0.45653(14) 0.2512(4) 0.0397(9) Uani 1 1 d . . . . . F4 F 0.5733(2) 0.50711(13) 0.1719(5) 0.0519(11) Uani 1 1 d . . . . . F5 F 0.5487(2) 0.44494(15) 0.0566(4) 0.0484(10) Uani 1 1 d . . . . . F6 F 0.46287(18) 0.48524(14) 0.1513(5) 0.0466(10) Uani 1 1 d . . . . . F7 F 0.39844(16) 0.40004(13) 0.2116(4) 0.0350(8) Uani 1 1 d . . . . . F8 F 0.36451(15) 0.45139(10) 0.3712(5) 0.0315(7) Uani 1 1 d . . . . . F9 F 0.37360(16) 0.38137(11) 0.4414(4) 0.0300(7) Uani 1 1 d . . . . . F10 F 0.76027(14) 0.31401(10) 0.6974(5) 0.0342(8) Uani 1 1 d . . . . . F11 F 0.76282(15) 0.24064(10) 0.7060(4) 0.0352(7) Uani 1 1 d . . . . . F12 F 0.75641(18) 0.27930(14) 0.9115(4) 0.0438(9) Uani 1 1 d . . . . . F13 F 0.6790(2) 0.18602(10) 0.8910(5) 0.0433(9) Uani 1 1 d . . . . . F14 F 0.6470(3) 0.16716(12) 0.6678(5) 0.0549(12) Uani 1 1 d . . . . . F15 F 0.5693(2) 0.16595(11) 0.8475(6) 0.0635(14) Uani 1 1 d . . . . . F16 F 0.4354(2) 0.22419(14) 0.8531(5) 0.0522(10) Uani 1 1 d . . . . . F17 F 0.46957(19) 0.19648(11) 0.6403(6) 0.0465(11) Uani 1 1 d . . . . . F18 F 0.41772(16) 0.26170(11) 0.6503(4) 0.0352(8) Uani 1 1 d . . . . . N1 N 0.57991(18) 0.41440(12) 0.5364(5) 0.0132(7) Uani 1 1 d . . . . . N2 N 0.50892(18) 0.40300(12) 0.5257(5) 0.0142(7) Uani 1 1 d . . . . . N3 N 0.61389(17) 0.31432(11) 0.7363(5) 0.0145(7) Uani 1 1 d . . . . . N4 N 0.54283(17) 0.30291(11) 0.7242(5) 0.0157(7) Uani 1 1 d . . . . . C1 C 0.5967(2) 0.43950(14) 0.4148(5) 0.0128(7) Uani 1 1 d . . . . . C2 C 0.5361(2) 0.44522(15) 0.3222(6) 0.0176(9) Uani 1 1 d . . . . . C3 C 0.4821(2) 0.42124(14) 0.3984(5) 0.0147(8) Uani 1 1 d . . . . . C4 C 0.6724(3) 0.45706(16) 0.3946(6) 0.0187(9) Uani 1 1 d . . . . . C5 C 0.5301(3) 0.47042(18) 0.1757(6) 0.0267(11) Uani 1 1 d . . . . . C6 C 0.4051(3) 0.41366(16) 0.3552(6) 0.0199(9) Uani 1 1 d . . . . . C7 C 0.6517(2) 0.27594(14) 0.7588(5) 0.0152(8) Uani 1 1 d . . . . . C8 C 0.6057(2) 0.23833(14) 0.7619(5) 0.0183(9) Uani 1 1 d . . . . . C9 C 0.5376(2) 0.25727(14) 0.7372(6) 0.0173(8) Uani 1 1 d . . . . . C10 C 0.7327(2) 0.27769(15) 0.7689(5) 0.0209(9) Uani 1 1 d . . . . . C11 C 0.6253(3) 0.18944(15) 0.7902(8) 0.0309(11) Uani 1 1 d . . . . . C12 C 0.4654(2) 0.23468(16) 0.7200(7) 0.0252(10) Uani 1 1 d . . . . . C13 C 0.7060(3) 0.44454(17) 0.8582(7) 0.0244(10) Uani 1 1 d D . . . . C14 C 0.7164(3) 0.40444(18) 0.9337(6) 0.0231(10) Uani 1 1 d D . . . . C15 C 0.3615(3) 0.3916(2) 0.8218(8) 0.0376(15) Uani 1 1 d D . . . . C16 C 0.3699(3) 0.34931(19) 0.8814(7) 0.0273(10) Uani 1 1 d D . . . . Ag3 Ag 0.64806(2) 0.11279(2) 0.29217(4) 0.01409(6) Uani 1 1 d . . . . . Ag4 Ag 0.46997(2) 0.14637(2) 0.29684(4) 0.01549(6) Uani 1 1 d . . . . . F19 F 0.71758(15) 0.06606(12) 0.5568(4) 0.0326(8) Uani 1 1 d . . . . . F20 F 0.67238(17) -0.00102(11) 0.5821(5) 0.0356(8) Uani 1 1 d . . . . . F21 F 0.68454(18) 0.04255(13) 0.7771(4) 0.0378(8) Uani 1 1 d . . . . . F22 F 0.5603(2) -0.00781(12) 0.8342(5) 0.0460(10) Uani 1 1 d . . . . . F23 F 0.5353(2) 0.05364(16) 0.9547(4) 0.0495(10) Uani 1 1 d . . . . . F24 F 0.45020(19) 0.01598(14) 0.8469(5) 0.0501(11) Uani 1 1 d . . . . . F25 F 0.38870(16) 0.10168(13) 0.7837(4) 0.0371(8) Uani 1 1 d . . . . . F26 F 0.36013(15) 0.05199(10) 0.6146(4) 0.0302(7) Uani 1 1 d . . . . . F27 F 0.37125(15) 0.12277(10) 0.5544(4) 0.0253(6) Uani 1 1 d . . . . . F28 F 0.76545(16) 0.18191(11) 0.3795(5) 0.0429(10) Uani 1 1 d . . . . . F29 F 0.77908(17) 0.21598(14) 0.1666(4) 0.0443(9) Uani 1 1 d . . . . . F30 F 0.77798(16) 0.25465(11) 0.3733(5) 0.0360(8) Uani 1 1 d . . . . . F31 F 0.71089(18) 0.31686(10) 0.1874(4) 0.0385(8) Uani 1 1 d . . . . . F32 F 0.6650(2) 0.33047(12) 0.4031(4) 0.0470(10) Uani 1 1 d . . . . . F33 F 0.60141(18) 0.33967(10) 0.2033(6) 0.0524(11) Uani 1 1 d . . . . . F34 F 0.48177(17) 0.30835(10) 0.3560(5) 0.0356(8) Uani 1 1 d . . . . . F35 F 0.42798(15) 0.24626(10) 0.2930(6) 0.0419(9) Uani 1 1 d . . . . . F36 F 0.4740(2) 0.28952(13) 0.1213(4) 0.0466(9) Uani 1 1 d . . . . . N5 N 0.58004(18) 0.08823(12) 0.4827(4) 0.0133(7) Uani 1 1 d . . . . . N6 N 0.50943(18) 0.10111(12) 0.4851(4) 0.0126(6) Uani 1 1 d . . . . . N7 N 0.62461(17) 0.18756(11) 0.2948(6) 0.0163(6) Uani 1 1 d . . . . . N8 N 0.55478(18) 0.20128(11) 0.2856(5) 0.0162(7) Uani 1 1 d . . . . . C17 C 0.5924(2) 0.06158(14) 0.6041(5) 0.0138(8) Uani 1 1 d . . . . . C18 C 0.5292(2) 0.05598(15) 0.6884(6) 0.0162(8) Uani 1 1 d . . . . . C19 C 0.4789(2) 0.08210(14) 0.6074(5) 0.0137(8) Uani 1 1 d . . . . . C20 C 0.6664(2) 0.04207(17) 0.6297(6) 0.0197(9) Uani 1 1 d . . . . . C21 C 0.5189(3) 0.02961(19) 0.8284(6) 0.0274(11) Uani 1 1 d . . . . . C22 C 0.3999(2) 0.08970(17) 0.6387(6) 0.0185(9) Uani 1 1 d . . . . . C23 C 0.6671(2) 0.22466(13) 0.2921(6) 0.0168(7) Uani 1 1 d . . . . . C24 C 0.6253(2) 0.26416(13) 0.2773(5) 0.0165(8) Uani 1 1 d . . . . . C25 C 0.5547(2) 0.24723(13) 0.2739(5) 0.0160(8) Uani 1 1 d . . . . . C26 C 0.7475(2) 0.21925(15) 0.3030(6) 0.0214(8) Uani 1 1 d . . . . . C27 C 0.6506(2) 0.31265(15) 0.2681(6) 0.0231(10) Uani 1 1 d . . . . . C28 C 0.4844(2) 0.27280(15) 0.2607(6) 0.0228(10) Uani 1 1 d . . . . . C29 C 0.7016(3) 0.05429(16) 0.1630(7) 0.0250(10) Uani 1 1 d D . . . . C30 C 0.7186(3) 0.09313(19) 0.0922(7) 0.0264(11) Uani 1 1 d D . . . . C31 C 0.3726(3) 0.1125(2) 0.1769(8) 0.0334(13) Uani 1 1 d D . . . . C32 C 0.3861(3) 0.1521(2) 0.1069(7) 0.0308(12) Uani 1 1 d D . . . . H14A H 0.684(3) 0.400(2) 1.015(5) 0.030(17) Uiso 1 1 d D . . . . H31A H 0.334(2) 0.1077(16) 0.244(5) 0.012(12) Uiso 1 1 d D . . . . H13A H 0.742(2) 0.4532(17) 0.787(5) 0.021(13) Uiso 1 1 d D . . . . H15A H 0.329(3) 0.396(2) 0.741(6) 0.05(2) Uiso 1 1 d D . . . . H29A H 0.731(3) 0.0408(19) 0.239(5) 0.034(17) Uiso 1 1 d D . . . . H30A H 0.762(2) 0.1077(19) 0.122(8) 0.032(17) Uiso 1 1 d D . . . . H13B H 0.669(3) 0.4656(18) 0.886(9) 0.039(19) Uiso 1 1 d D . . . . H29B H 0.664(2) 0.0349(18) 0.130(8) 0.031(17) Uiso 1 1 d D . . . . H30B H 0.692(3) 0.105(2) 0.011(5) 0.032(17) Uiso 1 1 d D . . . . H14B H 0.754(3) 0.3850(18) 0.902(8) 0.035(18) Uiso 1 1 d D . . . . H16A H 0.347(3) 0.3231(13) 0.838(7) 0.026(15) Uiso 1 1 d D . . . . H16B H 0.397(3) 0.3436(18) 0.970(4) 0.017(13) Uiso 1 1 d D . . . . H31B H 0.389(3) 0.0826(12) 0.155(9) 0.04(2) Uiso 1 1 d D . . . . H15B H 0.384(4) 0.4171(19) 0.868(9) 0.06(2) Uiso 1 1 d D . . . . H32A H 0.362(3) 0.1796(15) 0.135(8) 0.05(2) Uiso 1 1 d D . . . . H32B H 0.418(4) 0.149(3) 0.024(7) 0.06(3) Uiso 1 1 d D . . . . 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 0.01150(12) 0.01329(13) 0.01625(15) 0.00218(12) -0.00212(11) -0.00116(9) Ag2 0.01136(11) 0.01647(13) 0.01993(15) 0.00285(12) 0.00199(11) 0.00023(10) F1 0.0120(12) 0.047(2) 0.042(2) 0.0147(17) -0.0026(13) -0.0013(12) F2 0.0301(16) 0.0275(16) 0.064(3) -0.0144(17) 0.0045(16) -0.0142(13) F3 0.0281(16) 0.079(3) 0.0126(15) -0.0002(15) 0.0072(12) -0.0183(16) F4 0.060(2) 0.045(2) 0.051(3) 0.0336(19) -0.016(2) -0.0231(17) F5 0.060(3) 0.069(3) 0.0161(17) 0.0034(17) 0.0029(16) 0.007(2) F6 0.0303(17) 0.066(2) 0.044(2) 0.0314(19) -0.0054(16) 0.0109(16) F7 0.0254(14) 0.056(2) 0.0239(17) -0.0139(15) -0.0098(13) 0.0005(13) F8 0.0156(13) 0.0273(15) 0.051(2) -0.0045(14) -0.0083(13) 0.0093(11) F9 0.0159(13) 0.0334(16) 0.0408(19) 0.0078(14) -0.0058(13) -0.0094(11) F10 0.0156(12) 0.0284(14) 0.059(2) 0.0077(15) 0.0005(14) -0.0025(10) F11 0.0208(13) 0.0289(14) 0.056(2) -0.0109(16) 0.0000(15) 0.0099(11) F12 0.0296(17) 0.073(3) 0.0285(17) -0.0033(17) -0.0143(14) -0.0001(16) F13 0.057(2) 0.0204(15) 0.053(2) 0.0103(15) -0.0244(19) 0.0058(14) F14 0.088(3) 0.0224(16) 0.055(3) -0.0163(17) -0.015(2) 0.0208(17) F15 0.051(2) 0.0231(16) 0.116(4) 0.029(2) -0.004(2) -0.0083(15) F16 0.047(2) 0.061(2) 0.049(2) 0.0125(19) 0.0103(18) -0.0297(19) F17 0.0317(18) 0.0267(16) 0.081(3) -0.0219(18) -0.0015(18) -0.0092(13) F18 0.0158(13) 0.0322(16) 0.058(2) -0.0021(15) -0.0064(13) -0.0052(11) N1 0.0090(14) 0.0145(16) 0.0159(18) -0.0001(14) -0.0014(13) -0.0006(12) N2 0.0110(15) 0.0119(15) 0.0198(18) 0.0010(14) 0.0001(13) -0.0011(12) N3 0.0101(13) 0.0143(14) 0.0192(17) -0.0002(14) -0.0021(13) 0.0000(11) N4 0.0107(13) 0.0164(14) 0.0200(19) 0.0009(14) 0.0004(15) -0.0011(11) C1 0.0129(17) 0.0116(17) 0.014(2) -0.0017(15) -0.0017(15) -0.0002(13) C2 0.0178(19) 0.0175(18) 0.017(2) 0.0023(16) -0.0036(16) 0.0020(14) C3 0.0141(17) 0.0122(17) 0.018(2) -0.0029(15) -0.0050(16) 0.0029(14) C4 0.021(2) 0.021(2) 0.014(2) 0.0003(17) 0.0015(17) -0.0031(16) C5 0.027(2) 0.028(2) 0.024(3) 0.011(2) -0.0033(19) -0.0015(18) C6 0.020(2) 0.0155(19) 0.025(2) -0.0019(17) -0.0049(17) 0.0010(15) C7 0.0163(17) 0.0144(17) 0.015(2) 0.0000(13) -0.0030(13) 0.0027(13) C8 0.0221(19) 0.0127(17) 0.020(2) -0.0003(14) -0.0018(15) 0.0003(14) C9 0.0168(17) 0.0160(17) 0.019(2) -0.0004(15) 0.0005(16) -0.0024(14) C10 0.0208(19) 0.022(2) 0.020(2) -0.0018(16) -0.0017(16) 0.0043(15) C11 0.037(2) 0.0132(18) 0.043(3) 0.000(2) -0.009(3) 0.0029(17) C12 0.019(2) 0.0213(19) 0.035(3) 0.002(2) -0.001(2) -0.0082(15) C13 0.024(2) 0.022(2) 0.026(3) -0.004(2) -0.001(2) -0.0064(18) C14 0.026(2) 0.024(2) 0.019(2) -0.0005(19) -0.0062(18) -0.0010(18) C15 0.031(3) 0.048(3) 0.034(3) 0.012(3) 0.016(2) 0.024(2) C16 0.023(2) 0.032(3) 0.027(3) 0.000(2) 0.0095(19) -0.0013(19) Ag3 0.01191(12) 0.01262(12) 0.01772(14) 0.00243(13) 0.00309(13) 0.00180(9) Ag4 0.01221(11) 0.01584(12) 0.01843(14) 0.00216(13) -0.00183(12) -0.00002(9) F19 0.0132(13) 0.046(2) 0.0384(19) 0.0165(16) -0.0019(13) -0.0009(12) F20 0.0268(15) 0.0243(15) 0.056(2) -0.0070(16) -0.0070(15) 0.0101(12) F21 0.0289(15) 0.062(2) 0.0220(17) 0.0040(16) -0.0065(13) 0.0132(14) F22 0.056(2) 0.0413(18) 0.041(2) 0.0285(16) 0.0138(17) 0.0147(16) F23 0.068(3) 0.068(3) 0.0122(16) 0.0035(16) 0.0004(17) -0.004(2) F24 0.0312(17) 0.071(3) 0.048(2) 0.038(2) 0.0055(16) -0.0148(17) F25 0.0248(14) 0.062(2) 0.0249(17) -0.0109(17) 0.0105(14) 0.0017(14) F26 0.0167(13) 0.0243(14) 0.050(2) -0.0009(14) 0.0033(13) -0.0066(10) F27 0.0153(12) 0.0257(14) 0.0348(17) 0.0044(12) 0.0037(12) 0.0056(10) F28 0.0169(14) 0.0311(16) 0.081(3) 0.0160(18) -0.0050(16) 0.0065(12) F29 0.0203(15) 0.075(3) 0.038(2) -0.0104(18) 0.0140(14) 0.0038(15) F30 0.0174(13) 0.0344(16) 0.056(2) -0.0127(15) -0.0035(14) -0.0061(11) F31 0.0405(17) 0.0226(14) 0.052(2) 0.0029(14) 0.0283(16) -0.0057(12) F32 0.081(3) 0.0282(17) 0.0316(19) -0.0157(14) 0.0158(19) -0.0186(17) F33 0.0394(18) 0.0185(14) 0.099(3) 0.0221(19) -0.004(2) 0.0027(12) F34 0.0284(15) 0.0225(14) 0.056(2) -0.0129(14) -0.0011(15) 0.0104(12) F35 0.0138(12) 0.0270(14) 0.085(3) -0.0031(19) 0.0015(17) 0.0041(10) F36 0.051(2) 0.053(2) 0.0352(19) 0.0071(16) -0.0158(17) 0.0268(18) N5 0.0108(15) 0.0147(16) 0.0144(17) 0.0001(13) 0.0009(13) 0.0000(12) N6 0.0111(15) 0.0151(16) 0.0117(16) 0.0007(13) -0.0002(12) 0.0008(12) N7 0.0123(13) 0.0134(14) 0.0231(17) 0.0048(16) 0.0003(15) 0.0016(11) N8 0.0124(13) 0.0150(14) 0.0212(18) -0.0001(15) 0.0017(15) 0.0031(11) C17 0.0148(18) 0.0132(18) 0.0135(19) -0.0006(15) -0.0031(15) -0.0015(14) C18 0.0176(19) 0.0172(18) 0.014(2) 0.0015(16) 0.0004(16) -0.0010(14) C19 0.0123(17) 0.0151(18) 0.0138(19) 0.0004(15) 0.0004(15) -0.0033(14) C20 0.0145(19) 0.022(2) 0.022(2) 0.0024(18) -0.0019(17) 0.0011(16) C21 0.027(2) 0.033(2) 0.022(3) 0.008(2) 0.0035(19) 0.0003(19) C22 0.0166(19) 0.021(2) 0.017(2) -0.0021(17) 0.0036(16) -0.0028(15) C23 0.0146(16) 0.0147(16) 0.0210(19) 0.0003(17) 0.0025(18) 0.0006(12) C24 0.0204(18) 0.0118(16) 0.017(2) 0.0040(15) 0.0021(16) 0.0011(13) C25 0.0169(17) 0.0147(17) 0.016(2) 0.0014(15) -0.0002(15) 0.0040(13) C26 0.0121(16) 0.0224(19) 0.030(2) -0.003(2) 0.0037(19) -0.0004(14) C27 0.025(2) 0.0160(18) 0.028(3) 0.0003(17) 0.0103(18) 0.0009(15) C28 0.0191(19) 0.0207(19) 0.029(3) -0.0016(17) -0.0014(17) 0.0055(15) C29 0.027(2) 0.017(2) 0.031(3) -0.0049(19) -0.001(2) 0.0067(17) C30 0.027(2) 0.029(3) 0.023(3) -0.002(2) 0.010(2) 0.0061(19) C31 0.030(3) 0.038(3) 0.032(3) 0.004(2) -0.013(2) -0.012(2) C32 0.034(3) 0.031(3) 0.027(3) 0.002(2) -0.016(2) -0.002(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' Ag Ag -0.8971 1.1015 '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 N1 Ag1 N3 102.23(13) . . ? N1 Ag1 C13 113.44(17) . . ? N1 Ag1 C14 148.00(16) . . ? N3 Ag1 C13 144.06(18) . . ? N3 Ag1 C14 109.40(17) . . ? C14 Ag1 C13 34.69(19) . . ? N2 Ag2 C15 113.14(18) . . ? N2 Ag2 C16 147.35(17) . . ? N4 Ag2 N2 101.25(13) . . ? N4 Ag2 C15 144.88(19) . . ? N4 Ag2 C16 111.36(17) . . ? C16 Ag2 C15 34.3(2) . . ? N2 N1 Ag1 119.0(3) . . ? C1 N1 Ag1 133.3(3) . . ? C1 N1 N2 107.7(4) . . ? N1 N2 Ag2 118.3(3) . . ? C3 N2 Ag2 133.2(3) . . ? C3 N2 N1 108.5(4) . . ? N4 N3 Ag1 118.6(2) . . ? C7 N3 Ag1 133.2(3) . . ? C7 N3 N4 108.1(3) . . ? N3 N4 Ag2 118.6(2) . . ? C9 N4 Ag2 133.3(3) . . ? C9 N4 N3 107.8(3) . . ? N1 C1 C2 110.5(4) . . ? N1 C1 C4 120.0(4) . . ? C2 C1 C4 129.5(4) . . ? C1 C2 C5 128.8(4) . . ? C3 C2 C1 103.3(4) . . ? C3 C2 C5 127.9(4) . . ? N2 C3 C2 110.0(4) . . ? N2 C3 C6 120.6(4) . . ? C2 C3 C6 129.4(4) . . ? F1 C4 C1 111.7(4) . . ? F2 C4 F1 106.3(4) . . ? F2 C4 C1 112.4(4) . . ? F3 C4 F1 106.4(4) . . ? F3 C4 F2 107.4(4) . . ? F3 C4 C1 112.3(4) . . ? F4 C5 C2 111.9(4) . . ? F5 C5 F4 106.0(5) . . ? F5 C5 C2 112.9(4) . . ? F6 C5 F4 106.9(4) . . ? F6 C5 F5 107.1(5) . . ? F6 C5 C2 111.7(4) . . ? F7 C6 F8 107.1(4) . . ? F7 C6 F9 106.8(4) . . ? F7 C6 C3 112.1(4) . . ? F8 C6 F9 106.0(4) . . ? F8 C6 C3 112.6(4) . . ? F9 C6 C3 111.9(4) . . ? N3 C7 C8 110.3(4) . . ? N3 C7 C10 120.1(4) . . ? C8 C7 C10 129.5(4) . . ? C7 C8 C11 127.7(4) . . ? C9 C8 C7 103.6(4) . . ? C9 C8 C11 128.7(4) . . ? N4 C9 C8 110.2(3) . . ? N4 C9 C12 119.6(4) . . ? C8 C9 C12 130.2(4) . . ? F10 C10 F11 106.8(4) . . ? F10 C10 C7 112.3(4) . . ? F11 C10 C7 111.3(4) . . ? F12 C10 F10 107.0(4) . . ? F12 C10 F11 106.5(4) . . ? F12 C10 C7 112.7(4) . . ? F13 C11 F15 106.4(5) . . ? F13 C11 C8 111.2(4) . . ? F14 C11 F13 106.4(4) . . ? F14 C11 F15 106.9(4) . . ? F14 C11 C8 114.0(5) . . ? F15 C11 C8 111.4(4) . . ? F16 C12 C9 112.4(4) . . ? F17 C12 F16 107.4(4) . . ? F17 C12 F18 107.1(4) . . ? F17 C12 C9 112.0(4) . . ? F18 C12 F16 105.6(4) . . ? F18 C12 C9 111.9(4) . . ? Ag1 C13 H13A 103(3) . . ? Ag1 C13 H13B 103(4) . . ? C14 C13 Ag1 72.1(3) . . ? C14 C13 H13A 117(3) . . ? C14 C13 H13B 122(5) . . ? H13A C13 H13B 120(5) . . ? Ag1 C14 H14A 101(4) . . ? Ag1 C14 H14B 95(4) . . ? C13 C14 Ag1 73.2(3) . . ? C13 C14 H14A 114(4) . . ? C13 C14 H14B 119(4) . . ? H14A C14 H14B 127(6) . . ? Ag2 C15 H15A 104(5) . . ? Ag2 C15 H15B 100(5) . . ? C16 C15 Ag2 72.6(3) . . ? C16 C15 H15A 119(4) . . ? C16 C15 H15B 120(5) . . ? H15A C15 H15B 121(7) . . ? Ag2 C16 H16A 99(4) . . ? Ag2 C16 H16B 101(3) . . ? C15 C16 Ag2 73.1(3) . . ? C15 C16 H16A 122(4) . . ? C15 C16 H16B 123(3) . . ? H16A C16 H16B 115(5) . . ? N5 Ag3 N7 101.50(14) . . ? N5 Ag3 C29 112.46(17) . . ? N5 Ag3 C30 146.45(17) . . ? N7 Ag3 C29 145.57(19) . . ? N7 Ag3 C30 111.60(18) . . ? C30 Ag3 C29 34.1(2) . . ? N6 Ag4 C31 109.83(18) . . ? N6 Ag4 C32 143.63(17) . . ? N8 Ag4 N6 103.16(14) . . ? N8 Ag4 C31 146.0(2) . . ? N8 Ag4 C32 112.75(19) . . ? C32 Ag4 C31 33.8(2) . . ? N6 N5 Ag3 117.7(3) . . ? C17 N5 Ag3 134.1(3) . . ? C17 N5 N6 108.2(3) . . ? N5 N6 Ag4 117.6(3) . . ? C19 N6 Ag4 134.8(3) . . ? C19 N6 N5 107.5(3) . . ? N8 N7 Ag3 118.4(2) . . ? C23 N7 Ag3 132.9(3) . . ? C23 N7 N8 108.5(3) . . ? N7 N8 Ag4 116.8(2) . . ? C25 N8 Ag4 135.7(3) . . ? C25 N8 N7 107.6(3) . . ? N5 C17 C18 110.5(4) . . ? N5 C17 C20 119.8(4) . . ? C18 C17 C20 129.7(4) . . ? C17 C18 C19 102.7(4) . . ? C17 C18 C21 128.3(4) . . ? C19 C18 C21 129.1(4) . . ? N6 C19 C18 111.0(4) . . ? N6 C19 C22 119.8(4) . . ? C18 C19 C22 129.2(4) . . ? F19 C20 F21 106.5(4) . . ? F19 C20 C17 111.7(4) . . ? F20 C20 F19 106.6(4) . . ? F20 C20 F21 107.2(4) . . ? F20 C20 C17 112.8(4) . . ? F21 C20 C17 111.7(4) . . ? F22 C21 F23 105.4(5) . . ? F22 C21 F24 107.1(5) . . ? F22 C21 C18 112.8(4) . . ? F23 C21 C18 113.1(4) . . ? F24 C21 F23 105.4(5) . . ? F24 C21 C18 112.4(4) . . ? F25 C22 C19 111.3(4) . . ? F26 C22 F25 106.4(4) . . ? F26 C22 C19 112.4(4) . . ? F27 C22 F25 106.4(4) . . ? F27 C22 F26 106.9(4) . . ? F27 C22 C19 113.0(4) . . ? N7 C23 C24 110.3(3) . . ? N7 C23 C26 119.7(3) . . ? C24 C23 C26 130.0(4) . . ? C23 C24 C27 128.1(4) . . ? C25 C24 C23 103.1(3) . . ? C25 C24 C27 128.9(4) . . ? N8 C25 C24 110.5(3) . . ? N8 C25 C28 120.2(4) . . ? C24 C25 C28 129.2(4) . . ? F28 C26 F29 106.9(4) . . ? F28 C26 F30 107.3(4) . . ? F28 C26 C23 111.6(4) . . ? F29 C26 C23 112.4(4) . . ? F30 C26 F29 106.9(4) . . ? F30 C26 C23 111.6(4) . . ? F31 C27 F33 106.6(4) . . ? F31 C27 C24 112.3(4) . . ? F32 C27 F31 106.1(4) . . ? F32 C27 F33 106.8(4) . . ? F32 C27 C24 112.7(4) . . ? F33 C27 C24 111.9(4) . . ? F34 C28 F36 106.8(4) . . ? F34 C28 C25 111.6(4) . . ? F35 C28 F34 106.9(4) . . ? F35 C28 F36 107.3(4) . . ? F35 C28 C25 111.7(4) . . ? F36 C28 C25 112.2(4) . . ? Ag3 C29 H29A 102(4) . . ? Ag3 C29 H29B 106(4) . . ? C30 C29 Ag3 72.4(3) . . ? C30 C29 H29A 123(4) . . ? C30 C29 H29B 123(4) . . ? H29A C29 H29B 113(5) . . ? Ag3 C30 H30A 99(4) . . ? Ag3 C30 H30B 101(4) . . ? C29 C30 Ag3 73.5(3) . . ? C29 C30 H30A 117(4) . . ? C29 C30 H30B 124(4) . . ? H30A C30 H30B 119(6) . . ? Ag4 C31 H31A 111(3) . . ? Ag4 C31 H31B 104(4) . . ? C32 C31 Ag4 72.3(3) . . ? C32 C31 H31A 124(3) . . ? C32 C31 H31B 130(5) . . ? H31A C31 H31B 104(5) . . ? Ag4 C32 H32A 101(5) . . ? Ag4 C32 H32B 98(5) . . ? C31 C32 Ag4 73.9(3) . . ? C31 C32 H32A 122(5) . . ? C31 C32 H32B 113(5) . . ? H32A C32 H32B 125(7) . . ? 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 2.223(4) . ? Ag1 N3 2.231(3) . ? Ag1 C13 2.287(5) . ? Ag1 C14 2.272(5) . ? Ag2 N2 2.242(4) . ? Ag2 N4 2.235(3) . ? Ag2 C15 2.287(5) . ? Ag2 C16 2.281(5) . ? F1 C4 1.332(6) . ? F2 C4 1.327(6) . ? F3 C4 1.320(6) . ? F4 C5 1.334(6) . ? F5 C5 1.331(7) . ? F6 C5 1.330(6) . ? F7 C6 1.332(6) . ? F8 C6 1.338(5) . ? F9 C6 1.342(6) . ? F10 C10 1.334(5) . ? F11 C10 1.336(5) . ? F12 C10 1.332(5) . ? F13 C11 1.334(6) . ? F14 C11 1.321(7) . ? F15 C11 1.338(7) . ? F16 C12 1.332(7) . ? F17 C12 1.319(6) . ? F18 C12 1.330(6) . ? N1 N2 1.353(5) . ? N1 C1 1.335(6) . ? N2 C3 1.336(6) . ? N3 N4 1.355(4) . ? N3 C7 1.334(5) . ? N4 C9 1.340(5) . ? C1 C2 1.393(6) . ? C1 C4 1.496(6) . ? C2 C3 1.390(6) . ? C2 C5 1.490(7) . ? C3 C6 1.485(6) . ? C7 C8 1.387(6) . ? C7 C10 1.494(6) . ? C8 C9 1.387(6) . ? C8 C11 1.492(6) . ? C9 C12 1.494(6) . ? C13 C14 1.359(7) . ? C13 H13A 0.95(2) . ? C13 H13B 0.95(2) . ? C14 H14A 0.94(2) . ? C14 H14B 0.94(2) . ? C15 C16 1.349(8) . ? C15 H15A 0.94(2) . ? C15 H15B 0.95(2) . ? C16 H16A 0.95(2) . ? C16 H16B 0.94(2) . ? Ag3 N5 2.215(4) . ? Ag3 N7 2.224(3) . ? Ag3 C29 2.276(5) . ? Ag3 C30 2.264(5) . ? Ag4 N6 2.241(4) . ? Ag4 N8 2.240(3) . ? Ag4 C31 2.305(5) . ? Ag4 C32 2.284(5) . ? F19 C20 1.338(6) . ? F20 C20 1.330(6) . ? F21 C20 1.341(6) . ? F22 C21 1.332(6) . ? F23 C21 1.350(7) . ? F24 C21 1.337(6) . ? F25 C22 1.340(6) . ? F26 C22 1.339(5) . ? F27 C22 1.327(6) . ? F28 C26 1.323(6) . ? F29 C26 1.339(6) . ? F30 C26 1.329(5) . ? F31 C27 1.326(5) . ? F32 C27 1.325(6) . ? F33 C27 1.329(6) . ? F34 C28 1.335(6) . ? F35 C28 1.327(5) . ? F36 C28 1.335(6) . ? N5 N6 1.354(5) . ? N5 C17 1.342(6) . ? N6 C19 1.337(5) . ? N7 N8 1.350(4) . ? N7 C23 1.336(5) . ? N8 C25 1.345(5) . ? C17 C18 1.391(6) . ? C17 C20 1.495(6) . ? C18 C19 1.396(6) . ? C18 C21 1.467(7) . ? C19 C22 1.498(6) . ? C23 C24 1.393(5) . ? C23 C26 1.492(5) . ? C24 C25 1.392(6) . ? C24 C27 1.492(6) . ? C25 C28 1.499(6) . ? C29 C30 1.331(8) . ? C29 H29A 0.95(2) . ? C29 H29B 0.95(2) . ? C30 H30A 0.94(2) . ? C30 H30B 0.94(2) . ? C31 C32 1.335(8) . ? C31 H31A 0.93(2) . ? C31 H31B 0.94(2) . ? C32 H32A 0.95(2) . ? C32 H32B 0.94(2) . ? loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag Ag1 N1 N2 Ag2 0.8(4) . . . . ? Ag1 N1 N2 C3 -178.2(3) . . . . ? Ag1 N1 C1 C2 177.9(3) . . . . ? Ag1 N1 C1 C4 -2.2(6) . . . . ? Ag1 N3 N4 Ag2 -2.1(5) . . . . ? Ag1 N3 N4 C9 -177.0(3) . . . . ? Ag1 N3 C7 C8 175.3(3) . . . . ? Ag1 N3 C7 C10 -7.7(7) . . . . ? Ag2 N2 C3 C2 -178.7(3) . . . . ? Ag2 N2 C3 C6 0.1(6) . . . . ? Ag2 N4 C9 C8 -172.4(3) . . . . ? Ag2 N4 C9 C12 9.3(7) . . . . ? N1 N2 C3 C2 0.1(5) . . . . ? N1 N2 C3 C6 178.9(4) . . . . ? N1 C1 C2 C3 -0.3(5) . . . . ? N1 C1 C2 C5 -179.7(5) . . . . ? N1 C1 C4 F1 23.5(6) . . . . ? N1 C1 C4 F2 -95.8(5) . . . . ? N1 C1 C4 F3 143.0(4) . . . . ? N2 N1 C1 C2 0.4(5) . . . . ? N2 N1 C1 C4 -179.7(4) . . . . ? N2 C3 C6 F7 -130.8(4) . . . . ? N2 C3 C6 F8 108.3(5) . . . . ? N2 C3 C6 F9 -11.0(6) . . . . ? N3 N4 C9 C8 1.5(5) . . . . ? N3 N4 C9 C12 -176.8(4) . . . . ? N3 C7 C8 C9 0.9(5) . . . . ? N3 C7 C8 C11 -177.4(5) . . . . ? N3 C7 C10 F10 -24.5(6) . . . . ? N3 C7 C10 F11 -144.1(4) . . . . ? N3 C7 C10 F12 96.4(5) . . . . ? N4 N3 C7 C8 0.0(5) . . . . ? N4 N3 C7 C10 177.0(4) . . . . ? N4 C9 C12 F16 -100.4(5) . . . . ? N4 C9 C12 F17 138.6(5) . . . . ? N4 C9 C12 F18 18.3(7) . . . . ? C1 N1 N2 Ag2 178.7(3) . . . . ? C1 N1 N2 C3 -0.3(4) . . . . ? C1 C2 C3 N2 0.1(5) . . . . ? C1 C2 C3 C6 -178.5(4) . . . . ? C1 C2 C5 F4 -33.8(7) . . . . ? C1 C2 C5 F5 85.6(6) . . . . ? C1 C2 C5 F6 -153.6(5) . . . . ? C2 C1 C4 F1 -156.6(5) . . . . ? C2 C1 C4 F2 84.1(6) . . . . ? C2 C1 C4 F3 -37.1(7) . . . . ? C2 C3 C6 F7 47.7(6) . . . . ? C2 C3 C6 F8 -73.1(6) . . . . ? C2 C3 C6 F9 167.6(4) . . . . ? C3 C2 C5 F4 147.0(5) . . . . ? C3 C2 C5 F5 -93.6(6) . . . . ? C3 C2 C5 F6 27.2(7) . . . . ? C4 C1 C2 C3 179.8(4) . . . . ? C4 C1 C2 C5 0.4(8) . . . . ? C5 C2 C3 N2 179.5(5) . . . . ? C5 C2 C3 C6 0.8(8) . . . . ? C7 N3 N4 Ag2 174.0(3) . . . . ? C7 N3 N4 C9 -0.9(5) . . . . ? C7 C8 C9 N4 -1.4(5) . . . . ? C7 C8 C9 C12 176.6(5) . . . . ? C7 C8 C11 F13 35.2(8) . . . . ? C7 C8 C11 F14 -85.1(6) . . . . ? C7 C8 C11 F15 153.8(5) . . . . ? C8 C7 C10 F10 151.9(5) . . . . ? C8 C7 C10 F11 32.3(7) . . . . ? C8 C7 C10 F12 -87.2(6) . . . . ? C8 C9 C12 F16 81.7(7) . . . . ? C8 C9 C12 F17 -39.3(8) . . . . ? C8 C9 C12 F18 -159.6(5) . . . . ? C9 C8 C11 F13 -142.7(5) . . . . ? C9 C8 C11 F14 97.0(6) . . . . ? C9 C8 C11 F15 -24.1(8) . . . . ? C10 C7 C8 C9 -175.8(4) . . . . ? C10 C7 C8 C11 5.9(8) . . . . ? C11 C8 C9 N4 176.8(5) . . . . ? C11 C8 C9 C12 -5.1(9) . . . . ? Ag3 N5 N6 Ag4 -0.6(4) . . . . ? Ag3 N5 N6 C19 179.2(3) . . . . ? Ag3 N5 C17 C18 -178.7(3) . . . . ? Ag3 N5 C17 C20 0.2(6) . . . . ? Ag3 N7 N8 Ag4 7.1(5) . . . . ? Ag3 N7 N8 C25 -174.0(3) . . . . ? Ag3 N7 C23 C24 172.9(4) . . . . ? Ag3 N7 C23 C26 -6.6(8) . . . . ? Ag4 N6 C19 C18 179.5(3) . . . . ? Ag4 N6 C19 C22 0.7(6) . . . . ? Ag4 N8 C25 C24 177.9(4) . . . . ? Ag4 N8 C25 C28 -1.8(7) . . . . ? N5 N6 C19 C18 -0.2(5) . . . . ? N5 N6 C19 C22 -179.0(4) . . . . ? N5 C17 C18 C19 -0.8(5) . . . . ? N5 C17 C18 C21 179.9(5) . . . . ? N5 C17 C20 F19 21.6(6) . . . . ? N5 C17 C20 F20 -98.5(5) . . . . ? N5 C17 C20 F21 140.8(4) . . . . ? N6 N5 C17 C18 0.7(5) . . . . ? N6 N5 C17 C20 179.6(4) . . . . ? N6 C19 C22 F25 -132.3(4) . . . . ? N6 C19 C22 F26 108.5(5) . . . . ? N6 C19 C22 F27 -12.6(6) . . . . ? N7 N8 C25 C24 -0.7(6) . . . . ? N7 N8 C25 C28 179.6(4) . . . . ? N7 C23 C24 C25 0.8(6) . . . . ? N7 C23 C24 C27 -179.3(5) . . . . ? N7 C23 C26 F28 -28.3(7) . . . . ? N7 C23 C26 F29 91.8(6) . . . . ? N7 C23 C26 F30 -148.2(5) . . . . ? N8 N7 C23 C24 -1.3(6) . . . . ? N8 N7 C23 C26 179.1(5) . . . . ? N8 C25 C28 F34 132.3(5) . . . . ? N8 C25 C28 F35 12.7(7) . . . . ? N8 C25 C28 F36 -107.8(5) . . . . ? C17 N5 N6 Ag4 179.9(3) . . . . ? C17 N5 N6 C19 -0.3(4) . . . . ? C17 C18 C19 N6 0.6(5) . . . . ? C17 C18 C19 C22 179.2(4) . . . . ? C17 C18 C21 F22 -33.6(7) . . . . ? C17 C18 C21 F23 85.9(6) . . . . ? C17 C18 C21 F24 -154.8(5) . . . . ? C18 C17 C20 F19 -159.8(5) . . . . ? C18 C17 C20 F20 80.2(6) . . . . ? C18 C17 C20 F21 -40.6(7) . . . . ? C18 C19 C22 F25 49.1(6) . . . . ? C18 C19 C22 F26 -70.1(6) . . . . ? C18 C19 C22 F27 168.8(4) . . . . ? C19 C18 C21 F22 147.3(5) . . . . ? C19 C18 C21 F23 -93.2(6) . . . . ? C19 C18 C21 F24 26.1(8) . . . . ? C20 C17 C18 C19 -179.5(5) . . . . ? C20 C17 C18 C21 1.2(8) . . . . ? C21 C18 C19 N6 179.9(5) . . . . ? C21 C18 C19 C22 -1.5(8) . . . . ? C23 N7 N8 Ag4 -177.7(4) . . . . ? C23 N7 N8 C25 1.3(6) . . . . ? C23 C24 C25 N8 -0.1(5) . . . . ? C23 C24 C25 C28 179.6(5) . . . . ? C23 C24 C27 F31 38.3(7) . . . . ? C23 C24 C27 F32 -81.5(6) . . . . ? C23 C24 C27 F33 158.1(5) . . . . ? C24 C23 C26 F28 152.3(5) . . . . ? C24 C23 C26 F29 -87.7(7) . . . . ? C24 C23 C26 F30 32.3(8) . . . . ? C24 C25 C28 F34 -47.2(7) . . . . ? C24 C25 C28 F35 -166.8(5) . . . . ? C24 C25 C28 F36 72.6(6) . . . . ? C25 C24 C27 F31 -141.9(5) . . . . ? C25 C24 C27 F32 98.3(6) . . . . ? C25 C24 C27 F33 -22.1(7) . . . . ? C26 C23 C24 C25 -179.7(5) . . . . ? C26 C23 C24 C27 0.2(9) . . . . ? C27 C24 C25 N8 -179.9(5) . . . . ? C27 C24 C25 C28 -0.3(8) . . . . ? loop_ _twin_individual_id _twin_individual_mass_fraction_refined 1 0.51(2) 2 0.49(2)