#------------------------------------------------------------------------------ #$Date: 2024-10-03 01:13:11 +0300 (Thu, 03 Oct 2024) $ #$Revision: 294991 $ #$URL: file:///home/coder/svn-repositories/cod/cif/1/57/27/1572738.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_1572738 loop_ _publ_author_name 'Vald\'es, Hugo' 'Alpuente, Nora' 'Salvador Sedano, Pedro' 'Hashmi, Stephen' 'Ribas, Xavi' _publ_section_title ; CCC--NHC Au(III) Pincer Complexes as a Reliable Platform for Isolating Elusive Species ; _journal_name_full 'Chemical Science' _journal_paper_doi 10.1039/D4SC02999B _journal_year 2024 _chemical_formula_moiety '2(C28 H29 Au F N4), 2(B F4), C H2 Cl2' _chemical_formula_sum 'C57 H60 Au2 B2 Cl2 F10 N8' _chemical_formula_weight 1533.58 _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' _atom_sites_solution_hydrogens geom _audit_update_record ; 2024-06-19 deposited with the CCDC. 2024-10-02 downloaded from the CCDC. ; _cell_angle_alpha 90 _cell_angle_beta 97.256(10) _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 19.510(8) _cell_length_b 10.172(4) _cell_length_c 28.549(11) _cell_measurement_reflns_used 4143 _cell_measurement_temperature 100.(2) _cell_measurement_theta_max 25.7899 _cell_measurement_theta_min 2.4654 _cell_volume 5620(4) _computing_cell_refinement 'SAINT V8.40B (Bruker AXS LLC, 2019)' _computing_data_collection 'Bruker Instrument Service vV6.2.16' _computing_data_reduction 'SAINT V8.40B (Bruker AXS LLC, 2019)' _computing_molecular_graphics 'shelXle (C.B. Huebschle, rev 1365)' _computing_structure_refinement 'SHELXL-2019/1 (Sheldrick, 2019)' _computing_structure_solution 'XT, VERSION 2018/2' _diffrn_ambient_temperature 100.(2) _diffrn_detector_area_resol_mean 7.3910 _diffrn_measured_fraction_theta_full 0.990 _diffrn_measured_fraction_theta_max 0.990 _diffrn_measurement_device 'three-circle diffractometer' _diffrn_measurement_device_type 'D8 QUEST ECO' _diffrn_measurement_method '\w scans' _diffrn_radiation_monochromator 'doubly curved silicon crystal Bruker Triumph' _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.3692 _diffrn_reflns_av_unetI/netI 0.2086 _diffrn_reflns_limit_h_max 24 _diffrn_reflns_limit_h_min -24 _diffrn_reflns_limit_k_max 12 _diffrn_reflns_limit_k_min -12 _diffrn_reflns_limit_l_max 35 _diffrn_reflns_limit_l_min -33 _diffrn_reflns_number 65021 _diffrn_reflns_theta_full 25.24 _diffrn_reflns_theta_max 26.13 _diffrn_reflns_theta_min 2.33 _diffrn_source_current 20.0 _diffrn_source_power 1.00 _diffrn_source_type 'Ceramic x-ray tube' _diffrn_source_voltage 50 _exptl_absorpt_coefficient_mu 5.390 _exptl_absorpt_correction_T_max 0.95 _exptl_absorpt_correction_T_min 0.43 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; Krause, L., Herbst-Irmer, R., Sheldrick, G. M., Stalke, D. (2015). "Comparison of silver and molybdenum microfocus X-ray sources for single-crystal structure determination" J. Appl. Cryst. 48, 3-10. doi:10.1107/S1600576714022985 ; _exptl_crystal_colour colourless _exptl_crystal_density_diffrn 1.812 _exptl_crystal_density_method 'not measured' _exptl_crystal_description needle _exptl_crystal_F_000 3000 _exptl_crystal_size_max 0.190 _exptl_crystal_size_mid 0.050 _exptl_crystal_size_min 0.010 _refine_diff_density_max 2.020 _refine_diff_density_min -4.611 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.143 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 702 _refine_ls_number_reflns 11115 _refine_ls_number_restraints 354 _refine_ls_restrained_S_all 1.126 _refine_ls_R_factor_all 0.2442 _refine_ls_R_factor_gt 0.1303 _refine_ls_shift/su_max 0.000 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.0133P)^2^+525.0875P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.2571 _refine_ls_wR_factor_ref 0.3140 _reflns_Friedel_coverage 0.000 _reflns_number_gt 5839 _reflns_number_total 11115 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file d4sc02999b3.cif _cod_data_source_block NA1_32_HV_F _cod_depositor_comments ; The following automatic conversions were performed: data item '_exptl_absorpt_correction_type' value 'Multi-Scan' was changed to 'multi-scan' in accordance with the /home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic dictionary named 'cif_core.dic' version 2.4.2 last updated on 2011-04-26. Automatic conversion script Id: cif_fix_values 8170 2020-07-09 18:12:32Z antanas ; _cod_original_cell_volume 5620.(4) _cod_database_code 1572738 _shelx_res_file ; TITL NA1_32_HV_F_0m_a.res in P2(1)/c NA1_32_HV_F_0m_a.res created by SHELXL-2019/1 at 12:33:57 on 17-Jun-2024 REM Old TITL NA1_32_HV_F_0m in P2(1)/c REM SHELXT solution in P2(1)/c: R1 0.299, Rweak 0.088, Alpha 0.121 REM 0.965 for 659 systematic absences, Orientation as input REM Formula found by SHELXT: C76 Au2 B3 F10 N13 CELL 0.71073 19.5098 10.1720 28.5491 90.000 97.256 90.000 ZERR 4.000 0.0083 0.0043 0.0108 0.000 0.010 0.000 LATT 1 SYMM -X, 1/2+Y, 1/2-Z SFAC C H AU B F N Cl UNIT 228 240 8 8 40 32 8 OMIT -2 0 2 OMIT 0 0 4 OMIT 0 1 2 OMIT 1 1 1 OMIT 1 1 0 TEMP -173.150 SIZE 0.01 0.05 0.19 L.S. 10 BOND $h conf acta LIST 6 FMAP 2 PLAN 20 isor 0.01 $c isor 0.005 n4 n11 c14 c15 c21 c29 c30 isor c3a c7a c9a c13a c15a c16a c24a c31a c32a c33a eadp c31 c33a eadp c29a c32a eadp c21 c3 eadp c14 c28 eadp c31 c30 eadp c14 c28a WGHT 0.013300 525.087524 FVAR 0.13691 AU1 3 0.110678 0.262202 0.373844 11.00000 0.04313 0.02667 = 0.03562 -0.00046 0.00943 -0.00110 F2 5 0.066594 0.404967 0.331843 11.00000 0.04341 0.03845 = 0.03101 -0.00911 0.01031 -0.00163 N4 6 0.117621 0.501277 0.442079 11.00000 0.03217 0.02856 = 0.03106 -0.00165 0.00772 0.00306 N11 6 0.080326 0.317024 0.470179 11.00000 0.04209 0.04035 = 0.04063 -0.00149 0.00639 0.00026 N20 6 0.184011 0.068752 0.319715 11.00000 0.03916 0.01763 = 0.06323 -0.00269 0.01077 -0.00509 N22 6 0.084552 0.109429 0.279464 11.00000 0.02635 0.03384 = 0.03728 -0.00447 0.00186 0.00828 C21 1 0.122925 0.141295 0.319264 11.00000 0.02589 0.03125 = 0.02926 -0.00026 0.00471 -0.00120 C3 1 0.101388 0.368701 0.431437 11.00000 0.02589 0.03125 = 0.02926 -0.00026 0.00471 -0.00120 C5 1 0.105405 0.524488 0.488257 11.00000 0.03844 0.03635 = 0.03694 -0.00425 0.00591 -0.00148 C6 1 0.110825 0.640100 0.515729 11.00000 0.03782 0.03657 = 0.04154 0.00029 0.00608 0.00124 AFIX 43 H6 2 0.126386 0.720249 0.503638 11.00000 -1.20000 AFIX 0 C7 1 0.093207 0.632712 0.559530 11.00000 0.03829 0.03107 = 0.03209 -0.00845 0.00509 0.00285 AFIX 43 H7 2 0.097573 0.707685 0.579527 11.00000 -1.20000 AFIX 0 C8 1 0.068044 0.512703 0.575918 11.00000 0.04563 0.04653 = 0.04510 -0.00288 0.00698 0.00693 AFIX 43 H8 2 0.054408 0.512213 0.606707 11.00000 -1.20000 AFIX 0 C9 1 0.062064 0.402610 0.552127 11.00000 0.03860 0.03892 = 0.03802 0.00169 0.00733 -0.00127 AFIX 43 H9 2 0.046285 0.324178 0.565323 11.00000 -1.20000 AFIX 0 C10 1 0.079549 0.406076 0.507602 11.00000 0.03687 0.02863 = 0.03141 -0.00050 0.00617 0.00055 C12 1 0.062763 0.174291 0.472175 11.00000 0.02504 0.02685 = 0.02170 0.00649 0.00426 -0.00299 AFIX 23 H12A 2 0.021385 0.154511 0.449472 11.00000 -1.20000 H12B 2 0.052760 0.150629 0.504258 11.00000 -1.20000 AFIX 0 C13 1 0.124060 0.096784 0.459761 11.00000 0.03427 0.02813 = 0.03409 0.00377 0.00623 -0.00312 C14 1 0.152453 0.123373 0.417907 11.00000 0.03559 0.03198 = 0.03505 -0.00054 0.00531 -0.00308 C15 1 0.210571 0.048731 0.406481 11.00000 0.04152 0.03800 = 0.03955 -0.00055 0.00288 -0.00281 C16 1 0.239484 -0.040174 0.439398 11.00000 0.04017 0.03576 = 0.03809 0.00118 0.00853 -0.00188 AFIX 43 H16 2 0.278883 -0.088430 0.432882 11.00000 -1.20000 AFIX 0 C17 1 0.213128 -0.062901 0.482525 11.00000 0.04838 0.03953 = 0.04289 -0.00131 0.00222 0.00154 AFIX 43 H17 2 0.234888 -0.125004 0.504405 11.00000 -1.20000 AFIX 0 C18 1 0.155770 0.005143 0.492850 11.00000 0.03727 0.03708 = 0.04267 -0.00097 0.00534 -0.00136 AFIX 43 H18 2 0.137809 -0.009406 0.521831 11.00000 -1.20000 AFIX 0 C19 1 0.239403 0.070771 0.360867 11.00000 0.03200 0.04067 = 0.04069 0.00087 0.01118 0.00670 AFIX 23 H19A 2 0.263387 0.156698 0.362026 11.00000 -1.20000 H19B 2 0.273765 0.001468 0.356751 11.00000 -1.20000 AFIX 0 C23 1 0.114619 0.010447 0.256861 11.00000 0.02415 0.03138 = 0.03164 0.00091 0.00746 -0.00051 C24 1 0.095060 -0.057942 0.214061 11.00000 0.04413 0.03869 = 0.03069 -0.00194 0.00527 -0.00036 AFIX 43 H24 2 0.052981 -0.038470 0.194762 11.00000 -1.20000 AFIX 0 C25 1 0.139394 -0.154262 0.201282 11.00000 0.04462 0.04028 = 0.03958 -0.00214 0.01208 -0.00158 AFIX 43 H25 2 0.125250 -0.206407 0.174173 11.00000 -1.20000 AFIX 0 C26 1 0.202424 -0.176747 0.226182 11.00000 0.04283 0.04272 = 0.04552 -0.00189 0.01115 0.00336 AFIX 43 H26 2 0.231797 -0.239999 0.214473 11.00000 -1.20000 AFIX 0 C27 1 0.226217 -0.110932 0.268406 11.00000 0.03175 0.03272 = 0.03332 -0.00053 0.00137 -0.00225 AFIX 43 H27 2 0.270178 -0.127918 0.285711 11.00000 -1.20000 AFIX 0 C28 1 0.181482 -0.021016 0.282612 11.00000 0.03559 0.03198 = 0.03505 -0.00054 0.00531 -0.00308 C29 1 0.151810 0.587209 0.410456 11.00000 0.03592 0.03409 = 0.03739 0.00321 0.00335 -0.00241 AFIX 13 H29 2 0.151472 0.534322 0.380901 11.00000 -1.20000 AFIX 0 C31 1 0.227121 0.606825 0.427204 11.00000 0.04266 0.02201 = 0.06174 0.00471 0.00501 -0.01895 AFIX 137 H31A 2 0.245491 0.676301 0.408529 11.00000 -1.50000 H31B 2 0.252150 0.524738 0.423444 11.00000 -1.50000 H31C 2 0.232928 0.632251 0.460580 11.00000 -1.50000 AFIX 0 C30 1 0.110656 0.703248 0.395446 11.00000 0.04266 0.02201 = 0.06174 0.00471 0.00501 -0.01895 AFIX 137 H30A 2 0.138029 0.762945 0.378274 11.00000 -1.20000 H30B 2 0.097246 0.748300 0.423237 11.00000 -1.20000 H30C 2 0.069091 0.676334 0.374758 11.00000 -1.20000 AFIX 0 C32 1 0.013808 0.172292 0.263752 11.00000 0.03688 0.03744 = 0.03597 -0.00347 0.00806 0.00285 AFIX 13 H32 2 0.007840 0.242760 0.287323 11.00000 -1.20000 AFIX 0 C33 1 0.016154 0.240151 0.217948 11.00000 0.04413 0.05369 = 0.04857 0.01155 0.01290 -0.00494 AFIX 137 H33A 2 -0.024480 0.296907 0.211184 11.00000 -1.50000 H33B 2 0.016322 0.174689 0.192777 11.00000 -1.50000 H33C 2 0.058168 0.293654 0.219645 11.00000 -1.50000 AFIX 0 C34 1 -0.046629 0.078410 0.264933 11.00000 0.03759 0.04037 = 0.04283 0.00511 0.00260 -0.00334 AFIX 137 H34A 2 -0.087346 0.127721 0.271800 11.00000 -1.50000 H34B 2 -0.034719 0.012162 0.289540 11.00000 -1.50000 H34C 2 -0.056763 0.034859 0.234220 11.00000 -1.50000 AFIX 0 CL2 7 0.362679 0.741421 0.365730 11.00000 0.07392 0.07776 = 0.10664 0.02457 0.04349 0.01707 CL3 7 0.511330 0.713941 0.366480 11.00000 0.05965 0.07575 = 0.13232 0.04412 0.01146 -0.01287 C1L 1 0.428403 0.663386 0.341341 11.00000 0.06863 0.07609 = 0.07603 -0.00075 0.01769 0.00098 AFIX 23 H1LA 2 0.423127 0.681310 0.306990 11.00000 -1.20000 H1LB 2 0.424126 0.567294 0.345653 11.00000 -1.20000 AFIX 0 F2M 5 0.395637 0.209227 0.407984 11.00000 0.19479 0.12211 = 0.05608 0.01157 0.00042 -0.09390 F3M 5 0.452277 0.351407 0.457569 11.00000 0.03845 0.07068 = 0.07367 0.00461 0.01408 -0.00129 F4M 5 0.460168 0.356748 0.378754 11.00000 0.06595 0.10801 = 0.03532 -0.00867 0.00550 -0.01374 F5M 5 0.362442 0.413922 0.406117 11.00000 0.11860 0.23755 = 0.05188 0.02458 0.03063 0.11681 B1M 4 0.419173 0.337993 0.411995 11.00000 0.06851 0.07302 = 0.03862 -0.00428 0.02083 -0.02379 F2N 5 0.908856 0.875039 0.367460 11.00000 0.04136 0.06423 = 0.07491 -0.03030 0.01156 -0.02486 F3N 5 0.928321 1.088646 0.384250 11.00000 0.08897 0.04617 = 0.13018 -0.03024 -0.01061 0.02014 F4N 5 0.974590 0.931610 0.434382 11.00000 0.12505 0.08789 = 0.04497 0.01160 0.00392 -0.07252 F5N 5 1.015433 0.961161 0.367449 11.00000 0.05000 0.10304 = 0.07475 0.01841 0.01972 -0.00137 B1N 4 0.956501 0.969641 0.389022 11.00000 0.04340 0.03954 = 0.02591 0.00481 0.00696 -0.00408 AU1A 3 0.655810 0.443446 0.345806 11.00000 0.03708 0.02651 = 0.05389 -0.00321 0.01055 -0.00273 F2A 5 0.622693 0.332996 0.289805 11.00000 0.04721 0.05842 = 0.05569 -0.00321 0.00754 0.00313 N4A 6 0.645157 0.640699 0.262386 11.00000 0.02717 0.02532 = 0.03450 -0.00016 0.01087 -0.00506 N20A 6 0.612473 0.327698 0.432898 11.00000 0.01216 0.05018 = 0.04807 -0.00223 0.00487 -0.01453 N22A 6 0.647147 0.167526 0.389118 11.00000 0.05127 0.02265 = 0.05240 0.00216 -0.00007 0.00573 C3A 1 0.676201 0.595280 0.302984 11.00000 0.02260 0.03121 = 0.03000 0.00112 0.00910 -0.00374 C5A 1 0.685379 0.737596 0.245884 11.00000 0.03832 0.03961 = 0.04133 0.00493 0.00274 0.00163 C6A 1 0.676884 0.812809 0.203786 11.00000 0.03869 0.03508 = 0.03996 -0.00072 0.00526 -0.00456 AFIX 43 H6A 2 0.637507 0.800422 0.181015 11.00000 -1.20000 AFIX 0 C7A 1 0.725541 0.902397 0.196459 11.00000 0.04182 0.03503 = 0.04335 0.00357 0.00388 -0.00366 AFIX 43 H7A 2 0.719639 0.955124 0.168776 11.00000 -1.20000 AFIX 0 C8A 1 0.787092 0.918834 0.230720 11.00000 0.05361 0.05198 = 0.05681 -0.00162 0.00910 -0.00572 AFIX 43 H8A 2 0.821202 0.981202 0.224788 11.00000 -1.20000 AFIX 0 C9A 1 0.796580 0.844238 0.272090 11.00000 0.03911 0.03674 = 0.03880 0.00220 0.00779 -0.00500 AFIX 43 H9A 2 0.835959 0.854712 0.295002 11.00000 -1.20000 AFIX 0 C10A 1 0.744628 0.753294 0.277715 11.00000 0.03527 0.03326 = 0.03840 0.00373 0.00584 0.00482 N11A 6 0.737581 0.664890 0.313915 11.00000 0.01422 0.01736 = 0.05465 0.00440 0.01394 0.01000 C12A 1 0.785824 0.639952 0.356954 11.00000 0.04009 0.03179 = 0.03481 -0.00158 -0.00219 -0.00384 AFIX 23 H12C 2 0.821575 0.709549 0.360531 11.00000 -1.20000 H12D 2 0.809277 0.554654 0.353870 11.00000 -1.20000 AFIX 0 C13A 1 0.748550 0.637248 0.400847 11.00000 0.02829 0.03054 = 0.02929 0.00060 0.00634 -0.00295 C14A 1 0.690697 0.554748 0.400344 11.00000 0.02972 0.03410 = 0.04165 0.00392 0.00469 0.00377 C15A 1 0.657598 0.552049 0.443901 11.00000 0.04250 0.03999 = 0.04061 -0.00186 0.00481 -0.00139 C16A 1 0.683934 0.630119 0.480520 11.00000 0.04041 0.02899 = 0.04726 -0.00027 0.00835 -0.00526 AFIX 43 H16A 2 0.662734 0.628361 0.508696 11.00000 -1.20000 AFIX 0 C17A 1 0.739241 0.710591 0.478636 11.00000 0.03095 0.03070 = 0.03623 -0.00361 0.00357 -0.00193 AFIX 43 H17A 2 0.755351 0.764019 0.505039 11.00000 -1.20000 AFIX 0 C18A 1 0.771851 0.714982 0.438825 11.00000 0.04229 0.03370 = 0.03822 0.00350 0.00291 -0.00215 AFIX 43 H18A 2 0.810338 0.771498 0.437551 11.00000 -1.20000 AFIX 0 C19A 1 0.597714 0.464943 0.446668 11.00000 0.03311 0.02863 = 0.03522 -0.00311 0.00380 -0.00022 AFIX 23 H19C 2 0.557463 0.498828 0.425525 11.00000 -1.20000 H19D 2 0.585685 0.465459 0.479334 11.00000 -1.20000 AFIX 0 C21A 1 0.636794 0.299205 0.393103 11.00000 0.02273 0.03170 = 0.02960 -0.00399 0.00839 0.00274 C23A 1 0.625631 0.106811 0.429793 11.00000 0.03473 0.04640 = 0.04773 0.00558 0.00634 0.00308 C24A 1 0.623959 -0.020850 0.443769 11.00000 0.04549 0.05524 = 0.05067 -0.00299 0.01257 0.00320 AFIX 43 H24A 2 0.636820 -0.091324 0.424859 11.00000 -1.20000 AFIX 0 C25A 1 0.601192 -0.041611 0.489495 11.00000 0.04307 0.04294 = 0.04956 0.00526 0.00576 -0.00238 AFIX 43 H25A 2 0.601220 -0.128419 0.501772 11.00000 -1.20000 AFIX 0 C26A 1 0.578634 0.064061 0.516869 11.00000 0.05869 0.06076 = 0.06574 0.00399 0.00945 -0.00110 AFIX 43 H26A 2 0.563387 0.046062 0.546526 11.00000 -1.20000 AFIX 0 C27A 1 0.578784 0.192860 0.500531 11.00000 0.04810 0.04895 = 0.04835 0.00634 0.00947 -0.00042 AFIX 43 H27A 2 0.560598 0.264135 0.516579 11.00000 -1.20000 AFIX 0 C28A 1 0.607889 0.208972 0.458544 11.00000 0.03559 0.03198 = 0.03505 -0.00054 0.00531 -0.00308 C29A 1 0.574341 0.599557 0.241266 11.00000 0.03550 0.02929 = 0.03518 0.00425 0.00839 -0.01149 AFIX 13 H29A 2 0.555724 0.538559 0.264058 11.00000 -1.20000 AFIX 0 C30A 1 0.575070 0.526332 0.195196 11.00000 0.03781 0.06266 = 0.05771 -0.01594 0.01636 -0.00512 AFIX 137 H30F 2 0.529810 0.485773 0.185988 11.00000 -1.50000 H30D 2 0.610671 0.457867 0.199178 11.00000 -1.50000 H30E 2 0.585202 0.587930 0.170586 11.00000 -1.50000 AFIX 0 C31A 1 0.526594 0.718333 0.234808 11.00000 0.04990 0.04639 = 0.05780 0.00145 0.01857 0.00517 AFIX 137 H31D 2 0.478466 0.688578 0.229440 11.00000 -1.50000 H31E 2 0.537115 0.769754 0.207578 11.00000 -1.50000 H31F 2 0.533467 0.773120 0.263251 11.00000 -1.50000 AFIX 0 C32A 1 0.681878 0.099308 0.351291 11.00000 0.03550 0.02929 = 0.03518 0.00425 0.00839 -0.01149 AFIX 13 H32A 2 0.686036 0.161746 0.324742 11.00000 -1.20000 AFIX 0 C33A 1 0.635130 -0.020905 0.332688 11.00000 0.04266 0.02201 = 0.06174 0.00471 0.00501 -0.01895 AFIX 137 H33D 2 0.643915 -0.043328 0.300598 11.00000 -1.50000 H33E 2 0.586364 0.002579 0.332408 11.00000 -1.50000 H33F 2 0.646061 -0.096671 0.353498 11.00000 -1.50000 AFIX 0 C34A 1 0.753922 0.062101 0.375102 11.00000 0.03405 0.04545 = 0.05795 -0.00931 0.00710 0.00236 AFIX 137 H34D 2 0.781535 0.028450 0.351329 11.00000 -1.50000 H34E 2 0.749896 -0.005887 0.398922 11.00000 -1.50000 H34F 2 0.776492 0.139901 0.390310 11.00000 -1.50000 AFIX 0 HKLF 4 REM NA1_32_HV_F_0m_a.res in P2(1)/c REM wR2 = 0.3140, GooF = S = 1.143, Restrained GooF = 1.126 for all data REM R1 = 0.1303 for 5839 Fo > 4sig(Fo) and 0.2442 for all 11115 data REM 702 parameters refined using 354 restraints END WGHT 0.0134 524.8499 REM Highest difference peak 2.020, deepest hole -4.611, 1-sigma level 0.323 Q1 1 0.1108 0.2687 0.4215 11.00000 0.05 2.02 Q2 1 0.1103 0.3391 0.3930 11.00000 0.05 1.95 Q3 1 0.1357 0.2630 0.3307 11.00000 0.05 1.95 Q4 1 0.6539 0.4393 0.3050 11.00000 0.05 1.75 Q5 1 0.6676 0.5353 0.3699 11.00000 0.05 1.71 Q6 1 0.6291 0.0596 0.3757 11.00000 0.05 1.67 Q7 1 0.7045 0.0238 0.3507 11.00000 0.05 1.61 Q8 1 0.7192 0.3808 0.3592 11.00000 0.05 1.57 Q9 1 0.1546 0.8493 0.3809 11.00000 0.05 1.52 Q10 1 0.1164 0.3346 0.3601 11.00000 0.05 1.52 Q11 1 0.7101 0.3806 0.3170 11.00000 0.05 1.50 Q12 1 0.0736 0.8530 0.3843 11.00000 0.05 1.50 Q13 1 0.0926 0.1747 0.3380 11.00000 0.05 1.50 Q14 1 0.0516 0.1989 0.3615 11.00000 0.05 1.50 Q15 1 0.1740 0.2033 0.3883 11.00000 0.05 1.48 Q16 1 0.6326 0.4450 0.3914 11.00000 0.05 1.41 Q17 1 0.0675 0.2776 0.4102 11.00000 0.05 1.41 Q18 1 0.1310 0.1587 0.4008 11.00000 0.05 1.40 Q19 1 0.5902 0.3879 0.3315 11.00000 0.05 1.40 Q20 1 0.6615 0.4540 0.3902 11.00000 0.05 1.39 ; _shelx_res_checksum 45752 _shelx_hkl_file ; -3 0 0 940.41 84.79 -3 0 0 1168.68 88.99 -4 0 0 9678.43 744.03 -4 0 0 9109.39 745.63 4 0 0 9999.00 745.63 -5 0 0 2731.53 213.98 5 0 0 2496.95 212.18 -6 0 0 296.67 46.80 6 0 0 415.16 60.99 -6 0 0 398.86 59.79 7 0 0 3217.98 260.17 8 0 0 1888.11 165.18 -8 0 0 1833.22 155.58 9 0 0 3835.62 311.17 10 0 0 134.89 68.59 -10 0 0 156.28 69.59 -10 0 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51.59 -9 -3 32 126.99 102.19 -9 -3 32 43.60 36.90 -9 3 32 -67.49 78.29 -8 -3 32 188.48 52.79 -8 -3 32 -10.50 71.19 -8 -3 32 107.29 101.39 -8 -3 32 129.09 51.29 -8 3 32 -41.30 79.29 -7 -3 32 -129.09 62.89 -7 -3 32 28.60 97.99 -7 -3 32 76.99 46.30 -7 3 32 4.90 76.29 -6 -3 32 45.10 45.10 -6 -3 32 70.29 49.50 -6 -3 32 -3.60 99.09 -6 3 32 -33.50 69.89 -5 -3 32 42.20 58.39 -5 -3 32 276.77 60.19 -5 -3 32 139.69 108.49 -5 -3 32 166.68 46.40 -5 3 32 91.69 72.19 -4 -3 32 14.60 37.60 -4 -3 32 -168.28 88.29 -4 3 32 -26.10 59.99 -3 -3 32 163.28 38.60 -3 -3 32 94.69 57.19 -3 -3 32 -2.60 94.09 -3 3 32 170.18 61.79 -2 -3 32 33.60 32.70 -2 -3 32 -110.99 85.39 -2 -3 32 -76.69 45.50 -2 3 32 130.19 51.49 -1 -3 32 155.38 48.40 -1 -3 32 239.48 98.99 -1 3 32 178.98 52.19 0 -3 32 -35.50 33.50 0 -3 32 32.00 21.40 0 -3 32 71.89 91.89 0 3 32 157.48 43.40 1 -3 32 108.09 96.99 1 3 32 69.59 19.50 1 3 32 99.19 36.60 2 -3 32 16.10 90.19 2 3 32 68.89 25.60 2 3 32 68.49 30.20 3 -3 32 0.20 92.29 3 3 32 59.09 30.70 3 3 32 48.40 21.80 4 -3 32 16.60 101.29 4 3 32 59.29 36.00 -4 3 -32 193.68 129.89 5 -3 32 -86.69 103.19 -5 3 -32 32.70 136.09 5 3 32 8.10 40.50 9 -4 -32 -117.89 98.69 -9 -4 32 122.59 56.99 -9 -4 32 141.59 117.79 -9 -4 32 150.28 56.79 -9 4 32 114.59 86.19 -8 -4 32 43.70 98.19 8 -4 -32 0.30 89.39 -8 -4 32 116.79 60.19 -8 -4 32 -120.99 69.19 -8 -4 32 92.89 51.49 -8 4 32 41.20 84.19 -7 -4 32 13.50 98.79 -7 -4 32 20.60 48.60 7 -4 -32 34.60 90.89 -7 -4 32 33.40 46.90 -7 -4 32 -142.59 68.29 -7 4 32 -91.69 78.09 -6 -4 32 72.19 44.40 6 -4 -32 -133.59 81.19 -6 -4 32 32.70 52.59 -6 -4 32 -82.69 97.89 -6 4 32 -151.68 70.39 -5 -4 32 7.80 41.80 -5 -4 32 68.69 54.59 -5 -4 32 -6.60 92.69 5 -4 -32 138.29 85.19 -5 4 32 -117.79 66.19 4 -4 -32 -24.80 82.29 -4 -4 32 8.70 88.69 -4 -4 32 103.59 40.80 -4 -4 32 -88.99 56.69 -4 4 32 -6.70 66.49 -3 -4 32 69.29 37.50 3 -4 -32 49.40 82.69 -3 -4 32 117.39 94.19 -3 4 32 59.99 62.79 -2 -4 32 -10.60 32.70 -2 -4 32 -108.69 48.20 -2 -4 32 6.20 91.79 2 -4 -32 -23.20 77.29 -2 4 32 1.80 54.59 -1 -4 32 41.20 91.39 1 -4 -32 21.40 70.79 -1 -4 32 11.10 30.60 -1 -4 32 -84.59 44.80 -1 4 32 41.20 49.50 0 -4 32 260.67 97.09 0 -4 -32 38.00 66.99 0 -4 32 61.79 26.50 0 -4 32 52.29 40.40 0 4 32 72.69 44.70 1 -4 32 135.49 100.29 -1 -4 -32 -2.90 62.39 1 4 32 123.79 46.20 2 -4 32 -22.10 91.99 -2 -4 -32 -14.90 57.59 2 4 32 57.89 35.10 3 -4 32 -24.50 96.49 -3 -4 -32 -65.39 50.19 3 4 32 26.90 27.60 6 -5 -32 50.59 110.89 -6 -5 32 -14.00 71.89 -6 5 32 24.60 79.89 -5 -5 32 -41.20 95.49 -5 -5 32 127.69 57.69 5 -5 -32 -147.09 93.19 -5 -5 32 9.00 43.70 -5 5 32 9.10 74.79 -4 -5 32 -13.50 38.80 4 -5 -32 -145.29 94.59 -4 -5 32 -7.20 88.09 -4 -5 32 -169.78 61.39 -4 5 32 -44.30 65.69 -3 -5 32 124.49 99.89 3 -5 -32 -131.89 96.29 -3 -5 32 -126.99 55.89 -3 -5 32 12.60 40.90 -3 5 32 103.89 67.69 2 -5 -32 -98.49 81.29 -2 -5 32 133.09 37.80 -2 -5 32 222.68 104.09 -2 -5 32 73.39 59.09 -2 5 32 110.29 60.39 -1 -5 32 22.50 93.49 -1 -5 32 -117.19 50.49 -1 -5 32 -11.70 32.70 1 -5 -32 -126.49 89.69 -1 5 32 89.39 54.09 0 -5 32 -108.39 89.59 0 5 32 33.00 47.20 -11 0 33 -18.10 25.80 -11 0 33 8.30 86.69 -11 0 33 -188.78 73.89 -10 0 33 -173.18 72.19 -10 0 33 36.30 27.90 -10 0 33 41.60 89.49 -9 0 33 -27.90 72.49 -9 0 33 37.40 27.50 -8 0 33 -67.49 68.79 -8 0 33 35.90 24.60 -8 0 33 -68.59 70.69 -7 0 33 -103.89 68.39 -7 0 33 46.80 30.40 -7 0 33 -144.19 66.39 -6 0 33 -71.09 67.59 -6 0 33 -140.49 65.29 -6 0 33 60.59 38.40 -5 0 33 -91.49 61.59 -5 0 33 65.99 33.20 -5 0 33 -66.19 42.70 -4 0 33 2.10 38.80 -4 0 33 -51.99 60.49 -4 0 33 63.69 36.30 -3 0 33 99.99 38.90 -3 0 33 -89.79 50.29 -3 0 33 -68.09 33.00 -2 0 33 -58.79 41.00 -2 0 33 19.50 29.90 -1 0 33 90.99 37.80 0 0 33 8.00 19.20 0 0 33 -24.10 24.60 1 0 33 -141.19 68.29 4 0 33 -211.48 78.09 -5 0 -33 8.50 112.39 -11 -1 33 -139.79 60.29 -11 1 33 -16.20 66.19 -11 1 33 -147.49 76.99 -10 -1 33 31.10 28.40 -10 1 33 1.00 58.49 -10 1 33 -74.79 77.29 -10 1 33 -55.59 22.30 -9 -1 33 -138.39 69.09 -9 -1 33 -82.19 88.19 -9 -1 33 -116.29 53.19 -9 -1 33 90.29 40.70 -9 1 33 30.70 24.60 -9 1 33 -16.90 76.29 -9 1 33 5.80 55.49 -8 -1 33 -118.09 81.19 -8 -1 33 89.99 36.50 -8 -1 33 -163.68 63.89 -8 1 33 8.20 21.90 -8 1 33 -70.89 53.19 -8 1 33 -76.39 70.99 -7 -1 33 32.30 46.90 -7 -1 33 -143.79 79.39 -7 -1 33 44.00 31.90 -7 1 33 -113.49 69.59 -7 1 33 35.60 21.90 -7 1 33 -83.29 49.70 -6 -1 33 -65.89 63.79 -6 -1 33 -57.49 88.29 -6 -1 33 37.60 43.60 -6 -1 33 94.59 38.60 -6 1 33 46.30 21.30 -6 1 33 -87.89 66.39 -6 1 33 -79.09 47.70 -5 -1 33 -182.08 71.39 -5 -1 33 38.90 38.00 -5 -1 33 -99.39 57.49 -5 -1 33 -33.40 38.70 -5 1 33 -43.10 61.19 -4 -1 33 -13.20 76.09 -4 -1 33 -77.89 54.29 -4 -1 33 15.30 36.40 -4 1 33 -69.39 56.49 -3 -1 33 -161.58 79.19 -3 -1 33 -80.59 51.29 -3 -1 33 17.30 32.50 -3 1 33 -46.10 49.30 -3 1 33 103.39 32.90 -2 -1 33 53.19 30.20 -2 1 33 131.99 37.00 -1 -1 33 -61.99 33.70 -1 -1 33 -120.59 78.09 -1 1 33 72.69 38.00 -1 1 33 -14.10 28.30 0 -1 33 -2.30 17.30 0 -1 33 34.60 17.20 0 1 33 -11.80 22.50 0 1 33 39.50 30.10 1 -1 33 -47.90 84.99 1 1 33 -118.39 53.49 2 -1 33 -114.09 86.79 3 -1 33 -144.29 86.69 4 -1 33 -187.58 89.49 4 1 33 -148.69 63.09 -4 1 -33 157.98 127.69 -5 -1 -33 -0.70 106.49 5 -1 33 -190.38 90.19 -5 1 -33 197.48 139.79 -10 -2 33 -48.20 102.99 -10 -2 33 -117.59 53.69 -10 2 33 -182.48 77.99 -9 -2 33 -47.20 51.49 -9 -2 33 76.09 35.20 -9 -2 33 6.00 103.79 -9 2 33 13.60 81.79 -8 -2 33 60.79 45.50 -8 -2 33 -78.89 98.79 -8 -2 33 -4.00 47.90 -8 -2 33 -153.08 63.99 -8 2 33 -6.10 5.60 -8 2 33 -63.29 71.79 -7 -2 33 109.49 47.50 -7 -2 33 61.09 45.70 -7 -2 33 27.30 99.49 -7 -2 33 -114.69 60.29 -7 2 33 -138.19 70.19 -6 -2 33 -90.19 88.49 -6 -2 33 -105.49 58.09 -6 -2 33 3.10 42.90 -6 -2 33 122.49 46.90 -6 2 33 -154.08 65.29 -5 -2 33 141.79 50.59 -5 -2 33 3.10 37.60 -5 -2 33 -169.68 83.39 -5 2 33 -78.59 62.29 -4 -2 33 70.29 36.70 -4 -2 33 -116.49 52.09 -4 -2 33 -101.59 83.39 -4 2 33 -2.90 60.09 -3 -2 33 -8.80 33.10 -3 -2 33 -130.79 82.59 -3 -2 33 -125.09 50.89 -3 2 33 29.80 53.09 -2 -2 33 -155.18 82.89 -2 -2 33 38.00 30.00 -2 -2 33 -74.39 45.70 -2 2 33 35.90 47.30 -2 2 33 67.19 22.30 -1 -2 33 -59.59 34.60 -1 -2 33 30.10 25.00 -1 -2 33 -201.18 81.89 -1 2 33 5.90 39.00 -1 2 33 58.99 28.80 0 -2 33 -50.99 85.99 0 -2 33 25.80 17.40 0 2 33 4.00 33.70 1 -2 33 -166.88 85.29 1 2 33 66.59 26.40 2 -2 33 -199.28 87.39 3 -2 33 -140.39 93.39 -4 2 -33 30.30 121.39 -9 -3 33 -2.10 51.59 -9 3 33 -204.38 78.89 -8 -3 33 79.79 101.89 -8 -3 33 35.30 49.40 -8 -3 33 100.29 46.60 -8 3 33 -110.79 78.19 -7 -3 33 38.40 44.40 -7 -3 33 -39.70 95.59 -7 -3 33 109.39 50.49 -7 3 33 -149.39 70.69 -6 -3 33 97.89 55.89 -6 -3 33 -142.19 90.69 -6 -3 33 75.89 46.00 -6 3 33 -92.59 72.19 -5 -3 33 -140.19 87.79 -5 -3 33 33.80 41.30 -5 3 33 -9.20 70.39 -4 -3 33 -26.70 36.10 -4 -3 33 -95.59 89.79 -4 3 33 -11.40 59.99 -3 -3 33 -193.98 86.79 -3 -3 33 67.89 35.80 -3 3 33 -51.49 56.19 -2 -3 33 -142.49 88.29 -2 -3 33 9.10 30.00 -2 -3 33 -104.49 48.50 -2 3 33 1.60 48.90 -1 -3 33 20.10 26.30 -1 -3 33 -23.00 94.49 -1 3 33 -0.10 41.80 0 -3 33 -83.29 95.39 0 3 33 36.10 42.80 1 -3 33 -20.10 90.89 1 3 33 32.50 33.40 2 -3 33 185.68 98.69 2 3 33 46.00 22.40 2 3 33 29.10 26.70 3 -3 33 -96.39 98.09 3 3 33 7.10 27.50 3 3 33 -4.90 17.10 -6 -4 33 -67.49 99.39 6 -4 -33 -38.20 87.49 -6 -4 33 57.39 44.50 -6 4 33 3.00 74.59 -5 -4 33 44.40 108.19 -5 -4 33 95.19 53.99 5 -4 -33 -14.40 85.39 -5 4 33 -28.50 67.79 -4 -4 33 36.70 95.69 4 -4 -33 23.60 80.99 -4 -4 33 61.39 39.90 -4 4 33 10.80 65.49 3 -4 -33 -55.59 74.09 -3 -4 33 -29.20 34.40 -3 -4 33 91.69 101.69 -3 4 33 -21.00 59.89 -2 -4 33 -42.20 92.49 -2 -4 33 24.60 34.20 2 -4 -33 -104.29 68.19 -2 4 33 40.70 55.29 -1 -4 33 106.39 97.39 -1 -4 33 -24.60 48.70 1 -4 -33 50.29 72.49 -1 -4 33 85.09 29.30 -1 4 33 89.99 50.19 0 -4 33 -23.50 23.60 0 -4 33 -32.00 94.89 0 -4 -33 -68.09 62.59 0 4 33 -20.50 41.40 -1 -4 -33 -44.60 60.29 -9 0 34 53.89 29.50 -9 0 34 -171.38 71.89 -9 0 34 -34.30 73.79 -8 0 34 -103.29 71.39 -8 0 34 -152.08 71.49 -8 0 34 25.80 25.30 -7 0 34 63.79 52.49 -7 0 34 28.70 70.09 -7 0 34 -20.70 72.09 -6 0 34 128.79 50.49 -6 0 34 82.69 73.39 -6 0 34 216.98 71.79 -5 0 34 -73.99 65.79 -5 0 34 -0.10 62.49 -5 0 34 -63.89 40.50 -4 0 34 -114.79 55.09 -4 0 34 -150.78 68.89 -4 0 34 -99.39 37.40 -3 0 34 16.70 35.60 -3 0 34 24.50 52.39 -2 0 34 175.48 48.60 -2 0 34 -12.30 73.39 -2 0 34 176.68 33.80 -1 0 34 52.29 34.10 -1 0 34 70.99 26.30 0 0 34 14.40 17.40 0 0 34 -21.30 21.20 1 0 34 -169.68 67.59 2 0 34 26.60 75.69 3 0 34 -185.88 82.19 -9 -1 34 -85.29 73.89 -9 -1 34 48.80 56.49 -9 1 34 54.89 76.79 -8 -1 34 -47.10 94.39 -8 -1 34 -61.49 50.19 -8 -1 34 -80.49 70.79 -8 1 34 55.19 75.19 -8 1 34 22.90 21.80 -8 1 34 -52.99 50.79 -7 -1 34 -69.79 45.20 -7 -1 34 -70.39 79.59 -7 -1 34 -117.19 66.89 -7 -1 34 99.39 42.80 -7 1 34 42.70 21.90 -7 1 34 -136.19 71.69 -6 -1 34 -44.40 41.90 -6 -1 34 -135.29 77.99 -6 -1 34 101.99 38.40 -6 -1 34 -154.28 65.59 -6 1 34 43.30 21.30 -6 1 34 -142.19 64.79 -5 -1 34 -83.59 61.39 -5 -1 34 3.70 85.49 -5 -1 34 78.89 41.80 -5 1 34 -40.10 62.89 -5 1 34 -87.59 48.10 -4 -1 34 52.19 91.89 -4 -1 34 99.39 38.60 -4 -1 34 167.78 64.19 -4 1 34 134.69 62.39 -3 -1 34 36.80 33.30 -3 1 34 17.10 53.79 -2 -1 34 -130.99 78.99 -2 -1 34 7.40 28.30 -2 -1 34 -104.59 43.60 -2 1 34 -47.80 46.70 -1 -1 34 -193.18 78.69 -1 -1 34 8.50 21.70 -1 -1 34 -31.60 30.60 -1 1 34 -24.20 28.00 -1 1 34 17.80 34.70 0 -1 34 5.60 85.99 0 1 34 -103.49 52.39 1 -1 34 -78.29 86.39 1 1 34 -120.89 54.79 2 -1 34 -129.29 84.49 3 -1 34 -209.08 89.29 -8 -2 34 -100.29 68.69 -8 -2 34 103.19 50.19 -8 2 34 -99.09 78.79 -7 -2 34 49.40 46.40 -7 -2 34 -155.98 63.09 -7 -2 34 -48.20 92.59 -7 2 34 -11.80 74.39 -6 -2 34 105.59 45.80 -6 -2 34 86.49 94.09 -6 -2 34 156.38 49.20 -6 2 34 -47.30 68.49 -5 -2 34 118.89 42.40 -5 -2 34 52.29 95.19 -5 -2 34 -48.40 60.39 -5 2 34 -48.20 63.29 -4 -2 34 -97.59 90.59 -4 -2 34 29.50 35.70 -4 2 34 0.00 60.19 -3 -2 34 -111.79 50.79 -3 -2 34 -156.08 84.39 -3 -2 34 27.60 34.30 -3 2 34 9.60 53.09 -2 -2 34 -133.19 83.99 -2 -2 34 13.10 28.00 -2 -2 34 -69.39 45.60 -2 2 34 66.89 48.50 -1 -2 34 99.89 24.90 -1 -2 34 44.50 34.60 -1 -2 34 -15.90 87.09 -1 2 34 141.69 28.90 -1 2 34 83.89 40.30 0 -2 34 -87.59 89.09 0 2 34 -73.29 30.20 0 2 34 66.89 31.80 1 -2 34 -15.80 90.89 2 -2 34 -127.79 94.59 -6 3 34 15.70 74.49 -5 -3 34 -86.09 92.89 -5 -3 34 65.39 41.10 -5 3 34 66.29 71.09 -4 -3 34 -149.19 57.19 -4 -3 34 88.89 40.20 -4 3 34 -43.80 57.99 -3 -3 34 -119.99 55.29 -3 -3 34 -26.00 96.19 -3 3 34 59.29 58.19 -2 -3 34 55.79 30.70 -2 -3 34 -71.99 94.19 -2 3 34 83.99 50.79 -1 -3 34 21.90 98.59 -1 -3 34 52.19 25.40 -1 3 34 49.40 42.50 0 -3 34 -3.70 3.80 -6 0 35 -151.68 65.69 -6 0 35 -6.60 46.20 -5 0 35 -111.29 40.40 -5 0 35 -155.88 58.79 -4 0 35 -139.19 56.49 -4 0 35 109.49 44.30 -4 0 35 -43.00 38.20 -3 0 35 -87.99 49.99 -3 0 35 22.80 33.70 -2 0 35 -24.90 26.90 -2 0 35 -60.59 39.90 -1 0 35 -37.00 29.40 -1 0 35 21.10 24.50 -5 -1 35 2.30 39.40 -5 -1 35 -165.48 58.59 -5 1 35 -173.58 60.59 -4 -1 35 -57.79 56.99 -4 -1 35 5.90 36.50 -4 1 35 15.20 62.29 -3 -1 35 53.49 31.80 -3 -1 35 -17.50 48.20 -3 -1 35 -206.88 77.59 -3 1 35 -74.09 52.19 -3 1 35 -49.99 37.40 -2 -1 35 30.80 27.60 -2 -1 35 -65.79 42.20 -2 1 35 -41.00 32.90 -2 1 35 -54.09 42.50 -1 -1 35 -163.48 80.29 -1 -1 35 10.80 28.70 -1 -1 35 14.50 20.50 -1 1 35 -2.20 34.60 -1 1 35 -23.80 25.80 0 0 0 0.00 0.00 _computing_structure_solution 'SHELXT 2018/2 (Sheldrick, 2018)' ; _shelx_hkl_checksum 34435 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_type_symbol _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_calc_flag _atom_site_refinement_flags_adp _atom_site_refinement_flags_occupancy _atom_site_refinement_flags_posn _atom_site_occupancy _atom_site_disorder_assembly _atom_site_disorder_group Au Au1 0.11068(6) 0.26220(11) 0.37384(4) 0.0348(3) Uani d . . . 1 . . F F2 0.0666(8) 0.4050(15) 0.3318(5) 0.037(4) Uani d . . . 1 . . N N4 0.1176(12) 0.501(2) 0.4421(8) 0.030(5) Uani d U . . 1 . . N N11 0.0803(13) 0.317(2) 0.4702(9) 0.041(6) Uani d U . . 1 . . N N20 0.1840(12) 0.069(2) 0.3197(9) 0.040(6) Uani d . . . 1 . . N N22 0.0846(12) 0.109(2) 0.2795(8) 0.033(5) Uani d . . . 1 . . C C21 0.1229(14) 0.141(3) 0.3193(9) 0.029(4) Uani d U . . 1 . . C C3 0.1014(14) 0.369(3) 0.4314(9) 0.029(4) Uani d U . . 1 . . C C5 0.1054(15) 0.524(3) 0.4883(10) 0.037(7) Uani d U . . 1 . . C C6 0.1108(15) 0.640(3) 0.5157(10) 0.039(7) Uani d U . . 1 . . H H6 0.126386 0.720249 0.503638 0.046000 Uiso calc U . R 1 . . C C7 0.0932(15) 0.633(3) 0.5595(10) 0.034(7) Uani d U . . 1 . . H H7 0.097573 0.707685 0.579527 0.041000 Uiso calc U . R 1 . . C C8 0.0680(17) 0.513(3) 0.5759(11) 0.046(8) Uani d U . . 1 . . H H8 0.054408 0.512213 0.606707 0.055000 Uiso calc U . R 1 . . C C9 0.0621(15) 0.403(3) 0.5521(10) 0.038(7) Uani d U . . 1 . . H H9 0.046285 0.324178 0.565323 0.046000 Uiso calc U . R 1 . . C C10 0.0795(15) 0.406(3) 0.5076(10) 0.032(6) Uani d U . . 1 . . C C12 0.0628(13) 0.174(2) 0.4722(9) 0.024(6) Uani d U . . 1 . . H H12A 0.021385 0.154511 0.449472 0.029000 Uiso calc U . R 1 . . H H12B 0.052760 0.150629 0.504258 0.029000 Uiso calc U . R 1 . . C C13 0.1241(15) 0.097(3) 0.4598(10) 0.032(6) Uani d U . . 1 . . C C14 0.1525(15) 0.123(3) 0.4179(10) 0.034(4) Uani d U . . 1 . . C C15 0.2106(16) 0.049(3) 0.4065(10) 0.040(7) Uani d U . . 1 . . C C16 0.2395(16) -0.040(3) 0.4394(10) 0.038(7) Uani d U . . 1 . . H H16 0.278883 -0.088430 0.432882 0.045000 Uiso calc U . R 1 . . C C17 0.2131(16) -0.063(3) 0.4825(11) 0.044(8) Uani d U . . 1 . . H H17 0.234888 -0.125004 0.504405 0.053000 Uiso calc U . R 1 . . C C18 0.1558(15) 0.005(3) 0.4928(11) 0.039(7) Uani d U . . 1 . . H H18 0.137809 -0.009406 0.521831 0.047000 Uiso calc U . R 1 . . C C19 0.2394(15) 0.071(3) 0.3609(10) 0.037(7) Uani d U . . 1 . . H H19A 0.263387 0.156698 0.362026 0.045000 Uiso calc U . R 1 . . H H19B 0.273765 0.001468 0.356751 0.045000 Uiso calc U . R 1 . . C C23 0.1146(14) 0.010(3) 0.2569(9) 0.029(6) Uani d U . . 1 . . C C24 0.0951(16) -0.058(3) 0.2141(10) 0.038(7) Uani d U . . 1 . . H H24 0.052981 -0.038470 0.194762 0.045000 Uiso calc U . R 1 . . C C25 0.1394(16) -0.154(3) 0.2013(11) 0.041(7) Uani d U . . 1 . . H H25 0.125250 -0.206407 0.174173 0.049000 Uiso calc U . R 1 . . C C26 0.2024(17) -0.177(3) 0.2262(11) 0.043(8) Uani d U . . 1 . . H H26 0.231797 -0.239999 0.214473 0.052000 Uiso calc U . R 1 . . C C27 0.2262(15) -0.111(3) 0.2684(10) 0.033(6) Uani d U . . 1 . . H H27 0.270178 -0.127918 0.285711 0.039000 Uiso calc U . R 1 . . C C28 0.1815(15) -0.021(3) 0.2826(10) 0.034(4) Uani d U . . 1 . . C C29 0.1518(15) 0.587(3) 0.4105(10) 0.036(7) Uani d U . . 1 . . H H29 0.151472 0.534322 0.380901 0.043000 Uiso calc U . R 1 . . C C31 0.2271(15) 0.607(3) 0.4272(11) 0.042(4) Uani d U . . 1 . . H H31A 0.245491 0.676301 0.408529 0.063000 Uiso calc U . R 1 . . H H31B 0.252150 0.524738 0.423444 0.063000 Uiso calc U . R 1 . . H H31C 0.232928 0.632251 0.460580 0.063000 Uiso calc U . R 1 . . C C30 0.1107(16) 0.703(3) 0.3954(11) 0.042(4) Uani d U . . 1 . . H H30A 0.138029 0.762945 0.378274 0.051000 Uiso calc U . R 1 . . H H30B 0.097246 0.748300 0.423237 0.051000 Uiso calc U . R 1 . . H H30C 0.069091 0.676334 0.374758 0.051000 Uiso calc U . R 1 . . C C32 0.0138(15) 0.172(3) 0.2638(10) 0.036(7) Uani d U . . 1 . . H H32 0.007840 0.242760 0.287323 0.044000 Uiso calc U . R 1 . . C C33 0.0162(16) 0.240(3) 0.2179(10) 0.048(8) Uani d U . . 1 . . H H33A -0.024480 0.296907 0.211184 0.072000 Uiso calc U . R 1 . . H H33B 0.016322 0.174689 0.192777 0.072000 Uiso calc U . R 1 . . H H33C 0.058168 0.293654 0.219645 0.072000 Uiso calc U . R 1 . . C C34 -0.0466(15) 0.078(3) 0.2649(10) 0.040(7) Uani d U . . 1 . . H H34A -0.087346 0.127721 0.271800 0.061000 Uiso calc U . R 1 . . H H34B -0.034719 0.012162 0.289540 0.061000 Uiso calc U . R 1 . . H H34C -0.056763 0.034859 0.234220 0.061000 Uiso calc U . R 1 . . Cl Cl2 0.3627(5) 0.7414(11) 0.3657(4) 0.083(3) Uani d . . . 1 . . Cl Cl3 0.5113(6) 0.7139(11) 0.3665(5) 0.089(4) Uani d . . . 1 . . C C1L 0.428(2) 0.663(4) 0.3413(14) 0.073(11) Uani d U . . 1 . . H H1LA 0.423127 0.681310 0.306990 0.087000 Uiso calc U . R 1 . . H H1LB 0.424126 0.567294 0.345653 0.087000 Uiso calc U . R 1 . . F F2M 0.3956(18) 0.209(3) 0.4080(8) 0.126(12) Uani d . . . 1 . . F F3M 0.4523(9) 0.351(2) 0.4576(7) 0.060(5) Uani d . . . 1 . . F F4M 0.4602(11) 0.357(2) 0.3788(6) 0.070(6) Uani d . . . 1 . . F F5M 0.3624(15) 0.414(4) 0.4061(8) 0.134(14) Uani d . . . 1 . . B B1M 0.419(3) 0.338(5) 0.4120(14) 0.059(12) Uani d . . . 1 . . F F2N 0.9089(9) 0.8750(19) 0.3675(7) 0.060(5) Uani d . . . 1 . . F F3N 0.9283(13) 1.089(2) 0.3843(9) 0.091(8) Uani d . . . 1 . . F F4N 0.9746(13) 0.932(2) 0.4344(7) 0.087(8) Uani d . . . 1 . . F F5N 1.0154(10) 0.961(2) 0.3674(7) 0.075(6) Uani d . . . 1 . . B B1N 0.9565(19) 0.970(3) 0.3890(11) 0.036(8) Uani d . . . 1 . . Au Au1A 0.65581(6) 0.44345(11) 0.34581(5) 0.0387(3) Uani d . . . 1 . . F F2A 0.6227(9) 0.3330(18) 0.2898(6) 0.054(5) Uani d . . . 1 . . N N4A 0.6452(11) 0.641(2) 0.2624(8) 0.028(5) Uani d . . . 1 . . N N20A 0.6125(11) 0.328(2) 0.4329(9) 0.037(6) Uani d . . . 1 . . N N22A 0.6471(14) 0.168(2) 0.3891(9) 0.043(7) Uani d . . . 1 . . C C3A 0.6762(13) 0.595(3) 0.3030(9) 0.027(6) Uani d U . . 1 . . C C5A 0.6854(15) 0.738(3) 0.2459(10) 0.040(7) Uani d U . . 1 . . C C6A 0.6769(16) 0.813(3) 0.2038(10) 0.038(7) Uani d U . . 1 . . H H6A 0.637507 0.800422 0.181015 0.045000 Uiso calc U . R 1 . . C C7A 0.7255(16) 0.902(3) 0.1965(11) 0.040(7) Uani d U . . 1 . . H H7A 0.719639 0.955124 0.168776 0.048000 Uiso calc U . R 1 . . C C8A 0.7871(18) 0.919(3) 0.2307(12) 0.054(9) Uani d U . . 1 . . H H8A 0.821202 0.981202 0.224788 0.065000 Uiso calc U . R 1 . . C C9A 0.7966(16) 0.844(3) 0.2721(10) 0.038(7) Uani d U . . 1 . . H H9A 0.835959 0.854712 0.295002 0.046000 Uiso calc U . R 1 . . C C10A 0.7446(14) 0.753(3) 0.2777(10) 0.036(6) Uani d U . . 1 . . N N11A 0.7376(10) 0.6649(19) 0.3139(8) 0.028(5) Uani d . . . 1 . . C C12A 0.7858(15) 0.640(3) 0.3570(9) 0.036(7) Uani d U . . 1 . . H H12C 0.821575 0.709549 0.360531 0.043000 Uiso calc U . R 1 . . H H12D 0.809277 0.554654 0.353870 0.043000 Uiso calc U . R 1 . . C C13A 0.7485(14) 0.637(3) 0.4008(9) 0.029(6) Uani d U . . 1 . . C C14A 0.6907(14) 0.555(3) 0.4003(10) 0.035(7) Uani d U . . 1 . . C C15A 0.6576(16) 0.552(3) 0.4439(10) 0.041(7) Uani d U . . 1 . . C C16A 0.6839(15) 0.630(3) 0.4805(11) 0.039(7) Uani d U . . 1 . . H H16A 0.662734 0.628361 0.508696 0.046000 Uiso calc U . R 1 . . C C17A 0.7392(14) 0.711(3) 0.4786(10) 0.033(7) Uani d U . . 1 . . H H17A 0.755351 0.764019 0.505039 0.039000 Uiso calc U . R 1 . . C C18A 0.7719(16) 0.715(3) 0.4388(10) 0.038(7) Uani d U . . 1 . . H H18A 0.810338 0.771498 0.437551 0.046000 Uiso calc U . R 1 . . C C19A 0.5977(14) 0.465(3) 0.4467(10) 0.032(6) Uani d U . . 1 . . H H19C 0.557463 0.498828 0.425525 0.039000 Uiso calc U . R 1 . . H H19D 0.585685 0.465459 0.479334 0.039000 Uiso calc U . R 1 . . C C21A 0.6368(14) 0.299(3) 0.3931(9) 0.028(6) Uani d U . . 1 . . C C23A 0.6256(16) 0.107(3) 0.4298(11) 0.043(8) Uani d U . . 1 . . C C24A 0.6240(17) -0.021(3) 0.4438(12) 0.050(9) Uani d U . . 1 . . H H24A 0.636820 -0.091324 0.424859 0.060000 Uiso calc U . R 1 . . C C25A 0.6012(16) -0.042(3) 0.4895(11) 0.045(8) Uani d U . . 1 . . H H25A 0.601220 -0.128419 0.501772 0.054000 Uiso calc U . R 1 . . C C26A 0.5786(18) 0.064(4) 0.5169(13) 0.062(10) Uani d U . . 1 . . H H26A 0.563387 0.046062 0.546526 0.074000 Uiso calc U . R 1 . . C C27A 0.5788(17) 0.193(3) 0.5005(11) 0.048(8) Uani d U . . 1 . . H H27A 0.560598 0.264135 0.516579 0.058000 Uiso calc U . R 1 . . C C28A 0.6079(15) 0.209(3) 0.4585(10) 0.034(4) Uani d U . . 1 . . C C29A 0.5743(14) 0.600(3) 0.2413(10) 0.033(5) Uani d U . . 1 . . H H29A 0.555724 0.538559 0.264058 0.040000 Uiso calc U . R 1 . . C C30A 0.5751(17) 0.526(3) 0.1952(11) 0.052(9) Uani d U . . 1 . . H H30F 0.529810 0.485773 0.185988 0.078000 Uiso calc U . R 1 . . H H30D 0.610671 0.457867 0.199178 0.078000 Uiso calc U . R 1 . . H H30E 0.585202 0.587930 0.170586 0.078000 Uiso calc U . R 1 . . C C31A 0.5266(17) 0.718(3) 0.2348(12) 0.050(8) Uani d U . . 1 . . H H31D 0.478466 0.688578 0.229440 0.076000 Uiso calc U . R 1 . . H H31E 0.537115 0.769754 0.207578 0.076000 Uiso calc U . R 1 . . H H31F 0.533467 0.773120 0.263251 0.076000 Uiso calc U . R 1 . . C C32A 0.6819(14) 0.099(3) 0.3513(10) 0.033(5) Uani d U . . 1 . . H H32A 0.686036 0.161746 0.324742 0.040000 Uiso calc U . R 1 . . C C33A 0.6351(16) -0.021(3) 0.3327(11) 0.042(4) Uani d U . . 1 . . H H33D 0.643915 -0.043328 0.300598 0.063000 Uiso calc U . R 1 . . H H33E 0.586364 0.002579 0.332408 0.063000 Uiso calc U . R 1 . . H H33F 0.646061 -0.096671 0.353498 0.063000 Uiso calc U . R 1 . . C C34A 0.7539(15) 0.062(3) 0.3751(11) 0.046(8) Uani d U . . 1 . . H H34D 0.781535 0.028450 0.351329 0.069000 Uiso calc U . R 1 . . H H34E 0.749896 -0.005887 0.398922 0.069000 Uiso calc U . R 1 . . H H34F 0.776492 0.139901 0.390310 0.069000 Uiso calc U . R 1 . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 Au1 0.0431(7) 0.0267(6) 0.0356(6) -0.0011(5) 0.0094(5) -0.0005(5) F2 0.043(10) 0.038(9) 0.031(9) -0.002(8) 0.010(7) -0.009(7) N4 0.032(7) 0.029(6) 0.031(7) 0.003(5) 0.008(5) -0.002(5) N11 0.042(8) 0.040(7) 0.041(7) 0.000(5) 0.006(5) -0.001(5) N20 0.039(15) 0.018(11) 0.063(17) -0.005(11) 0.011(13) -0.003(11) N22 0.026(13) 0.034(13) 0.037(14) 0.008(10) 0.002(11) -0.004(11) C21 0.026(6) 0.031(5) 0.029(5) -0.001(4) 0.005(4) 0.000(4) C3 0.026(6) 0.031(5) 0.029(5) -0.001(4) 0.005(4) 0.000(4) C5 0.038(10) 0.036(10) 0.037(10) -0.001(8) 0.006(8) -0.004(8) C6 0.038(11) 0.037(10) 0.042(10) 0.001(8) 0.006(8) 0.000(8) C7 0.038(10) 0.031(10) 0.032(10) 0.003(8) 0.005(8) -0.008(8) C8 0.046(11) 0.047(11) 0.045(11) 0.007(9) 0.007(9) -0.003(9) C9 0.039(11) 0.039(10) 0.038(10) -0.001(8) 0.007(8) 0.002(8) C10 0.037(10) 0.029(9) 0.031(10) 0.001(8) 0.006(8) 0.000(8) C12 0.025(9) 0.027(9) 0.022(9) -0.003(8) 0.004(8) 0.006(7) C13 0.034(10) 0.028(9) 0.034(10) -0.003(8) 0.006(8) 0.004(8) C14 0.036(5) 0.032(5) 0.035(5) -0.003(4) 0.005(4) -0.001(4) C15 0.042(8) 0.038(8) 0.040(8) -0.003(5) 0.003(5) -0.001(5) C16 0.040(10) 0.036(10) 0.038(10) -0.002(8) 0.009(8) 0.001(8) C17 0.048(11) 0.040(10) 0.043(11) 0.002(9) 0.002(8) -0.001(8) C18 0.037(11) 0.037(10) 0.043(10) -0.001(8) 0.005(8) -0.001(8) C19 0.032(10) 0.041(10) 0.041(10) 0.007(8) 0.011(8) 0.001(8) C23 0.024(9) 0.031(9) 0.032(10) -0.001(8) 0.007(8) 0.001(8) C24 0.044(10) 0.039(10) 0.031(10) 0.000(9) 0.005(8) -0.002(8) C25 0.045(11) 0.040(10) 0.040(10) -0.002(8) 0.012(8) -0.002(8) C26 0.043(11) 0.043(11) 0.046(11) 0.003(9) 0.011(9) -0.002(8) C27 0.032(10) 0.033(9) 0.033(10) -0.002(8) 0.001(8) -0.001(8) C28 0.036(5) 0.032(5) 0.035(5) -0.003(4) 0.005(4) -0.001(4) C29 0.036(8) 0.034(8) 0.037(8) -0.002(5) 0.003(5) 0.003(5) C31 0.043(7) 0.022(6) 0.062(8) -0.019(6) 0.005(6) 0.005(6) C30 0.043(7) 0.022(6) 0.062(8) -0.019(6) 0.005(6) 0.005(6) C32 0.037(10) 0.037(10) 0.036(10) 0.003(8) 0.008(8) -0.003(8) C33 0.044(14) 0.054(15) 0.049(14) -0.005(13) 0.013(12) 0.012(13) C34 0.038(14) 0.040(14) 0.043(14) -0.003(12) 0.003(12) 0.005(12) Cl2 0.074(7) 0.078(7) 0.107(8) 0.017(6) 0.043(6) 0.025(7) Cl3 0.060(7) 0.076(7) 0.132(10) -0.013(6) 0.011(6) 0.044(7) C1L 0.069(14) 0.076(14) 0.076(14) 0.001(9) 0.018(9) -0.001(9) F2M 0.19(3) 0.12(2) 0.056(15) -0.09(2) 0.000(17) 0.012(15) F3M 0.038(11) 0.071(13) 0.074(14) -0.001(10) 0.014(10) 0.005(11) F4M 0.066(14) 0.108(18) 0.035(11) -0.014(13) 0.005(10) -0.009(11) F5M 0.12(2) 0.24(4) 0.052(15) 0.12(3) 0.031(14) 0.025(18) B1M 0.07(3) 0.07(3) 0.04(2) -0.02(3) 0.02(2) 0.00(2) F2N 0.041(11) 0.064(13) 0.075(14) -0.025(10) 0.012(10) -0.030(11) F3N 0.089(18) 0.046(13) 0.13(2) 0.020(12) -0.011(15) -0.030(13) F4N 0.13(2) 0.088(16) 0.045(12) -0.073(16) 0.004(12) 0.012(11) F5N 0.050(13) 0.103(18) 0.075(15) -0.001(13) 0.020(11) 0.018(13) B1N 0.04(2) 0.04(2) 0.026(17) -0.004(16) 0.007(15) 0.005(15) Au1A 0.0371(7) 0.0265(6) 0.0539(8) -0.0027(5) 0.0106(5) -0.0032(6) F2A 0.047(12) 0.058(12) 0.056(12) 0.003(10) 0.008(9) -0.003(10) N4A 0.027(13) 0.025(11) 0.034(13) -0.005(10) 0.011(10) 0.000(10) N20A 0.012(12) 0.050(15) 0.048(15) -0.015(11) 0.005(11) -0.002(12) N22A 0.051(17) 0.023(12) 0.052(17) 0.006(12) 0.000(13) 0.002(11) C3A 0.023(9) 0.031(9) 0.030(9) -0.004(8) 0.009(8) 0.001(8) C5A 0.038(10) 0.040(10) 0.041(10) 0.002(9) 0.003(8) 0.005(8) C6A 0.039(11) 0.035(10) 0.040(10) -0.005(8) 0.005(8) -0.001(8) C7A 0.042(11) 0.035(10) 0.043(11) -0.004(8) 0.004(8) 0.004(8) C8A 0.054(12) 0.052(12) 0.057(12) -0.006(9) 0.009(9) -0.002(9) C9A 0.039(11) 0.037(10) 0.039(10) -0.005(8) 0.008(8) 0.002(8) C10A 0.035(10) 0.033(10) 0.038(10) 0.005(8) 0.006(8) 0.004(8) N11A 0.014(11) 0.017(11) 0.055(15) 0.010(9) 0.014(10) 0.004(10) C12A 0.040(10) 0.032(10) 0.035(10) -0.004(8) -0.002(8) -0.002(8) C13A 0.028(10) 0.031(9) 0.029(9) -0.003(8) 0.006(8) 0.001(8) C14A 0.030(10) 0.034(10) 0.042(10) 0.004(8) 0.005(8) 0.004(8) C15A 0.042(11) 0.040(10) 0.041(10) -0.001(9) 0.005(8) -0.002(8) C16A 0.040(11) 0.029(10) 0.047(11) -0.005(8) 0.008(8) 0.000(8) C17A 0.031(10) 0.031(10) 0.036(10) -0.002(8) 0.004(8) -0.004(8) C18A 0.042(11) 0.034(10) 0.038(10) -0.002(8) 0.003(8) 0.004(8) C19A 0.033(10) 0.029(9) 0.035(10) 0.000(8) 0.004(8) -0.003(8) C21A 0.023(9) 0.032(9) 0.030(9) 0.003(8) 0.008(8) -0.004(8) C23A 0.035(11) 0.046(11) 0.048(11) 0.003(8) 0.006(8) 0.006(9) C24A 0.045(12) 0.055(12) 0.051(11) 0.003(9) 0.013(9) -0.003(9) C25A 0.043(11) 0.043(11) 0.050(11) -0.002(9) 0.006(9) 0.005(9) C26A 0.059(13) 0.061(12) 0.066(13) -0.001(9) 0.009(9) 0.004(9) C27A 0.048(12) 0.049(11) 0.048(11) 0.000(9) 0.009(9) 0.006(9) C28A 0.036(5) 0.032(5) 0.035(5) -0.003(4) 0.005(4) -0.001(4) C29A 0.036(7) 0.029(7) 0.035(7) -0.011(6) 0.008(6) 0.004(6) C30A 0.038(14) 0.063(16) 0.058(16) -0.005(13) 0.016(13) -0.016(13) C31A 0.050(15) 0.046(15) 0.058(15) 0.005(13) 0.019(13) 0.001(13) C32A 0.036(7) 0.029(7) 0.035(7) -0.011(6) 0.008(6) 0.004(6) C33A 0.043(7) 0.022(6) 0.062(8) -0.019(6) 0.005(6) 0.005(6) C34A 0.034(14) 0.045(14) 0.058(15) 0.002(12) 0.007(12) -0.009(13) 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' Au Au -2.0133 8.8022 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' B B 0.0013 0.0007 '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' Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle _geom_angle_publ_flag C14 Au1 C3 . . 86.4(11) ? C14 Au1 F2 . . 177.5(9) ? C3 Au1 F2 . . 91.3(9) ? C14 Au1 C21 . . 88.7(11) ? C3 Au1 C21 . . 175.0(11) ? F2 Au1 C21 . . 93.6(9) ? C5 N4 C3 . . 108.(2) ? C5 N4 C29 . . 129.(2) ? C3 N4 C29 . . 123.(2) ? C3 N11 C10 . . 114.(2) ? C3 N11 C12 . . 121.(2) ? C10 N11 C12 . . 125.(2) ? C28 N20 C21 . . 113.(2) ? C28 N20 C19 . . 124.(2) ? C21 N20 C19 . . 122.(2) ? C21 N22 C23 . . 111.(2) ? C21 N22 C32 . . 123.(2) ? C23 N22 C32 . . 126.(2) ? N22 C21 N20 . . 106.(2) ? N22 C21 Au1 . . 135.(2) ? N20 C21 Au1 . . 119.8(19) ? N11 C3 N4 . . 106.(2) ? N11 C3 Au1 . . 123.(2) ? N4 C3 Au1 . . 130.9(19) ? N4 C5 C6 . . 131.(3) ? N4 C5 C10 . . 109.(2) ? C6 C5 C10 . . 119.(3) ? C7 C6 C5 . . 118.(3) ? C7 C6 H6 . . 121.200000 ? C5 C6 H6 . . 121.200000 ? C6 C7 C8 . . 120.(3) ? C6 C7 H7 . . 120.100000 ? C8 C7 H7 . . 120.100000 ? C9 C8 C7 . . 125.(3) ? C9 C8 H8 . . 117.300000 ? C7 C8 H8 . . 117.300000 ? C8 C9 C10 . . 117.(3) ? C8 C9 H9 . . 121.700000 ? C10 C9 H9 . . 121.700000 ? C9 C10 N11 . . 136.(3) ? C9 C10 C5 . . 121.(3) ? N11 C10 C5 . . 102.(2) ? N11 C12 C13 . . 108.(2) ? N11 C12 H12A . . 110.100000 ? C13 C12 H12A . . 110.100000 ? N11 C12 H12B . . 110.100000 ? C13 C12 H12B . . 110.100000 ? H12A C12 H12B . . 108.500000 ? C14 C13 C18 . . 121.(3) ? C14 C13 C12 . . 120.(2) ? C18 C13 C12 . . 119.(2) ? C13 C14 C15 . . 120.(3) ? C13 C14 Au1 . . 120.(2) ? C15 C14 Au1 . . 120.(2) ? C16 C15 C14 . . 117.(3) ? C16 C15 C19 . . 122.(3) ? C14 C15 C19 . . 121.(3) ? C15 C16 C17 . . 123.(3) ? C15 C16 H16 . . 118.600000 ? C17 C16 H16 . . 118.600000 ? C18 C17 C16 . . 120.(3) ? C18 C17 H17 . . 120.000000 ? C16 C17 H17 . . 120.000000 ? C17 C18 C13 . . 119.(3) ? C17 C18 H18 . . 120.400000 ? C13 C18 H18 . . 120.400000 ? N20 C19 C15 . . 112.(2) ? N20 C19 H19A . . 109.300000 ? C15 C19 H19A . . 109.300000 ? N20 C19 H19B . . 109.300000 ? C15 C19 H19B . . 109.300000 ? H19A C19 H19B . . 108.000000 ? N22 C23 C24 . . 133.(3) ? N22 C23 C28 . . 110.(2) ? C24 C23 C28 . . 117.(2) ? C25 C24 C23 . . 118.(3) ? C25 C24 H24 . . 121.100000 ? C23 C24 H24 . . 121.100000 ? C26 C25 C24 . . 122.(3) ? C26 C25 H25 . . 118.800000 ? C24 C25 H25 . . 118.800000 ? C25 C26 C27 . . 123.(3) ? C25 C26 H26 . . 118.400000 ? C27 C26 H26 . . 118.400000 ? C28 C27 C26 . . 115.(3) ? C28 C27 H27 . . 122.600000 ? C26 C27 H27 . . 122.600000 ? C27 C28 N20 . . 135.(3) ? C27 C28 C23 . . 125.(3) ? N20 C28 C23 . . 101.(2) ? C30 C29 N4 . . 113.(2) ? C30 C29 C31 . . 118.(2) ? N4 C29 C31 . . 113.(2) ? C30 C29 H29 . . 104.000000 ? N4 C29 H29 . . 104.000000 ? C31 C29 H29 . . 104.000000 ? C29 C31 H31A . . 109.500000 ? C29 C31 H31B . . 109.500000 ? H31A C31 H31B . . 109.500000 ? C29 C31 H31C . . 109.500000 ? H31A C31 H31C . . 109.500000 ? H31B C31 H31C . . 109.500000 ? C29 C30 H30A . . 109.500000 ? C29 C30 H30B . . 109.500000 ? H30A C30 H30B . . 109.500000 ? C29 C30 H30C . . 109.500000 ? H30A C30 H30C . . 109.500000 ? H30B C30 H30C . . 109.500000 ? C33 C32 C34 . . 115.(2) ? C33 C32 N22 . . 109.(2) ? C34 C32 N22 . . 114.(2) ? C33 C32 H32 . . 106.200000 ? C34 C32 H32 . . 106.200000 ? N22 C32 H32 . . 106.200000 ? C32 C33 H33A . . 109.500000 ? C32 C33 H33B . . 109.500000 ? H33A C33 H33B . . 109.500000 ? C32 C33 H33C . . 109.500000 ? H33A C33 H33C . . 109.500000 ? H33B C33 H33C . . 109.500000 ? C32 C34 H34A . . 109.500000 ? C32 C34 H34B . . 109.500000 ? H34A C34 H34B . . 109.500000 ? C32 C34 H34C . . 109.500000 ? H34A C34 H34C . . 109.500000 ? H34B C34 H34C . . 109.500000 ? Cl2 C1L Cl3 . . 113.(2) ? Cl2 C1L H1LA . . 109.000000 ? Cl3 C1L H1LA . . 109.000000 ? Cl2 C1L H1LB . . 109.000000 ? Cl3 C1L H1LB . . 109.000000 ? H1LA C1L H1LB . . 107.800000 ? F4M B1M F5M . . 113.(4) ? F4M B1M F3M . . 114.(4) ? F5M B1M F3M . . 110.(3) ? F4M B1M F2M . . 107.(4) ? F5M B1M F2M . . 106.(4) ? F3M B1M F2M . . 106.(3) ? F3N B1N F4N . . 114.(3) ? F3N B1N F5N . . 112.(3) ? F4N B1N F5N . . 106.(3) ? F3N B1N F2N . . 109.(3) ? F4N B1N F2N . . 107.(3) ? F5N B1N F2N . . 108.(3) ? C14A Au1A F2A . . 178.4(10) ? C14A Au1A C3A . . 88.0(11) ? F2A Au1A C3A . . 90.8(9) ? C14A Au1A C21A . . 87.9(11) ? F2A Au1A C21A . . 93.3(9) ? C3A Au1A C21A . . 175.9(11) ? C3A N4A C5A . . 109.(2) ? C3A N4A C29A . . 124.(2) ? C5A N4A C29A . . 127.(2) ? C21A N20A C28A . . 108.(2) ? C21A N20A C19A . . 122.(2) ? C28A N20A C19A . . 129.(2) ? C21A N22A C23A . . 107.(2) ? C21A N22A C32A . . 127.(2) ? C23A N22A C32A . . 126.(2) ? N4A C3A N11A . . 108.(2) ? N4A C3A Au1A . . 133.5(19) ? N11A C3A Au1A . . 118.6(19) ? N4A C5A C10A . . 109.(2) ? N4A C5A C6A . . 132.(3) ? C10A C5A C6A . . 119.(3) ? C7A C6A C5A . . 119.(3) ? C7A C6A H6A . . 120.400000 ? C5A C6A H6A . . 120.400000 ? C6A C7A C8A . . 121.(3) ? C6A C7A H7A . . 119.700000 ? C8A C7A H7A . . 119.700000 ? C9A C8A C7A . . 121.(3) ? C9A C8A H8A . . 119.500000 ? C7A C8A H8A . . 119.500000 ? C8A C9A C10A . . 116.(3) ? C8A C9A H9A . . 122.100000 ? C10A C9A H9A . . 122.100000 ? C5A C10A N11A . . 105.(2) ? C5A C10A C9A . . 124.(3) ? N11A C10A C9A . . 131.(3) ? C10A N11A C3A . . 109.(2) ? C10A N11A C12A . . 128.(2) ? C3A N11A C12A . . 123.(2) ? N11A C12A C13A . . 112.(2) ? N11A C12A H12C . . 109.300000 ? C13A C12A H12C . . 109.300000 ? N11A C12A H12D . . 109.300000 ? C13A C12A H12D . . 109.300000 ? H12C C12A H12D . . 108.000000 ? C18A C13A C14A . . 123.(3) ? C18A C13A C12A . . 120.(2) ? C14A C13A C12A . . 118.(2) ? C13A C14A C15A . . 116.(3) ? C13A C14A Au1A . . 123.(2) ? C15A C14A Au1A . . 121.(2) ? C16A C15A C14A . . 118.(3) ? C16A C15A C19A . . 122.(3) ? C14A C15A C19A . . 119.(3) ? C17A C16A C15A . . 123.(3) ? C17A C16A H16A . . 118.500000 ? C15A C16A H16A . . 118.500000 ? C16A C17A C18A . . 120.(3) ? C16A C17A H17A . . 119.800000 ? C18A C17A H17A . . 119.800000 ? C17A C18A C13A . . 120.(3) ? C17A C18A H18A . . 120.200000 ? C13A C18A H18A . . 120.200000 ? C15A C19A N20A . . 112.(2) ? C15A C19A H19C . . 109.300000 ? N20A C19A H19C . . 109.300000 ? C15A C19A H19D . . 109.300000 ? N20A C19A H19D . . 109.300000 ? H19C C19A H19D . . 108.000000 ? N20A C21A N22A . . 111.(3) ? N20A C21A Au1A . . 122.(2) ? N22A C21A Au1A . . 127.(2) ? C24A C23A C28A . . 121.(3) ? C24A C23A N22A . . 132.(3) ? C28A C23A N22A . . 106.(3) ? C23A C24A C25A . . 115.(3) ? C23A C24A H24A . . 122.400000 ? C25A C24A H24A . . 122.400000 ? C26A C25A C24A . . 122.(3) ? C26A C25A H25A . . 118.900000 ? C24A C25A H25A . . 118.900000 ? C27A C26A C25A . . 121.(3) ? C27A C26A H26A . . 119.600000 ? C25A C26A H26A . . 119.600000 ? C26A C27A C28A . . 115.(3) ? C26A C27A H27A . . 122.700000 ? C28A C27A H27A . . 122.700000 ? C23A C28A C27A . . 125.(3) ? C23A C28A N20A . . 107.(2) ? C27A C28A N20A . . 127.(3) ? N4A C29A C30A . . 112.(2) ? N4A C29A C31A . . 110.(2) ? C30A C29A C31A . . 111.(3) ? N4A C29A H29A . . 107.700000 ? C30A C29A H29A . . 107.700000 ? C31A C29A H29A . . 107.700000 ? C29A C30A H30F . . 109.500000 ? C29A C30A H30D . . 109.500000 ? H30F C30A H30D . . 109.500000 ? C29A C30A H30E . . 109.500000 ? H30F C30A H30E . . 109.500000 ? H30D C30A H30E . . 109.500000 ? C29A C31A H31D . . 109.500000 ? C29A C31A H31E . . 109.500000 ? H31D C31A H31E . . 109.500000 ? C29A C31A H31F . . 109.500000 ? H31D C31A H31F . . 109.500000 ? H31E C31A H31F . . 109.500000 ? N22A C32A C34A . . 105.(2) ? N22A C32A C33A . . 108.(2) ? C34A C32A C33A . . 115.(2) ? N22A C32A H32A . . 109.600000 ? C34A C32A H32A . . 109.600000 ? C33A C32A H32A . . 109.600000 ? C32A C33A H33D . . 109.500000 ? C32A C33A H33E . . 109.500000 ? H33D C33A H33E . . 109.500000 ? C32A C33A H33F . . 109.500000 ? H33D C33A H33F . . 109.500000 ? H33E C33A H33F . . 109.500000 ? C32A C34A H34D . . 109.500000 ? C32A C34A H34E . . 109.500000 ? H34D C34A H34E . . 109.500000 ? C32A C34A H34F . . 109.500000 ? H34D C34A H34F . . 109.500000 ? H34E C34A H34F . . 109.500000 ? loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_2 _geom_bond_distance _geom_bond_publ_flag Au1 C14 . 2.00(3) ? Au1 C3 . 2.00(3) ? Au1 F2 . 2.006(16) ? Au1 C21 . 2.02(3) ? N4 C5 . 1.39(3) ? N4 C3 . 1.41(3) ? N4 C29 . 1.48(3) ? N11 C3 . 1.34(3) ? N11 C10 . 1.40(3) ? N11 C12 . 1.49(3) ? N20 C28 . 1.39(3) ? N20 C21 . 1.40(3) ? N20 C19 . 1.49(4) ? N22 C21 . 1.32(3) ? N22 C23 . 1.37(3) ? N22 C32 . 1.54(3) ? C5 C6 . 1.41(4) ? C5 C10 . 1.44(4) ? C6 C7 . 1.34(4) ? C6 H6 . 0.950000 ? C7 C8 . 1.42(4) ? C7 H7 . 0.950000 ? C8 C9 . 1.31(4) ? C8 H8 . 0.950000 ? C9 C10 . 1.36(4) ? C9 H9 . 0.950000 ? C12 C13 . 1.51(4) ? C12 H12A . 0.990000 ? C12 H12B . 0.990000 ? C13 C14 . 1.41(4) ? C13 C18 . 1.41(4) ? C14 C15 . 1.44(4) ? C15 C16 . 1.37(4) ? C15 C19 . 1.50(4) ? C16 C17 . 1.41(4) ? C16 H16 . 0.950000 ? C17 C18 . 1.38(4) ? C17 H17 . 0.950000 ? C18 H18 . 0.950000 ? C19 H19A . 0.990000 ? C19 H19B . 0.990000 ? C23 C24 . 1.42(4) ? C23 C28 . 1.45(4) ? C24 C25 . 1.39(4) ? C24 H24 . 0.950000 ? C25 C26 . 1.36(4) ? C25 H25 . 0.950000 ? C26 C27 . 1.41(4) ? C26 H26 . 0.950000 ? C27 C28 . 1.36(4) ? C27 H27 . 0.950000 ? C29 C30 . 1.46(4) ? C29 C31 . 1.50(4) ? C29 H29 . 1.000000 ? C31 H31A . 0.980000 ? C31 H31B . 0.980000 ? C31 H31C . 0.980000 ? C30 H30A . 0.980000 ? C30 H30B . 0.980000 ? C30 H30C . 0.980000 ? C32 C33 . 1.48(4) ? C32 C34 . 1.52(4) ? C32 H32 . 1.000000 ? C33 H33A . 0.980000 ? C33 H33B . 0.980000 ? C33 H33C . 0.980000 ? C34 H34A . 0.980000 ? C34 H34B . 0.980000 ? C34 H34C . 0.980000 ? Cl2 C1L . 1.73(4) ? Cl3 C1L . 1.76(4) ? C1L H1LA . 0.990000 ? C1L H1LB . 0.990000 ? F2M B1M . 1.39(5) ? F3M B1M . 1.38(5) ? F4M B1M . 1.33(4) ? F5M B1M . 1.34(5) ? F2N B1N . 1.42(4) ? F3N B1N . 1.33(4) ? F4N B1N . 1.35(4) ? F5N B1N . 1.37(4) ? Au1A C14A . 1.98(3) ? Au1A F2A . 1.994(18) ? Au1A C3A . 2.04(3) ? Au1A C21A . 2.06(3) ? N4A C3A . 1.32(3) ? N4A C5A . 1.38(3) ? N4A C29A . 1.50(3) ? N20A C21A . 1.32(3) ? N20A C28A . 1.42(3) ? N20A C19A . 1.49(3) ? N22A C21A . 1.36(3) ? N22A C23A . 1.42(4) ? N22A C32A . 1.51(4) ? C3A N11A . 1.39(3) ? C5A C10A . 1.39(4) ? C5A C6A . 1.42(4) ? C6A C7A . 1.35(4) ? C6A H6A . 0.950000 ? C7A C8A . 1.46(4) ? C7A H7A . 0.950000 ? C8A C9A . 1.40(4) ? C8A H8A . 0.950000 ? C9A C10A . 1.40(4) ? C9A H9A . 0.950000 ? C10A N11A . 1.39(3) ? N11A C12A . 1.47(3) ? C12A C13A . 1.53(4) ? C12A H12C . 0.990000 ? C12A H12D . 0.990000 ? C13A C18A . 1.37(4) ? C13A C14A . 1.41(4) ? C14A C15A . 1.47(4) ? C15A C16A . 1.36(4) ? C15A C19A . 1.48(4) ? C16A C17A . 1.36(4) ? C16A H16A . 0.950000 ? C17A C18A . 1.37(4) ? C17A H17A . 0.950000 ? C18A H18A . 0.950000 ? C19A H19C . 0.990000 ? C19A H19D . 0.990000 ? C23A C24A . 1.36(4) ? C23A C28A . 1.39(4) ? C24A C25A . 1.45(4) ? C24A H24A . 0.950000 ? C25A C26A . 1.43(5) ? C25A H25A . 0.950000 ? C26A C27A . 1.39(5) ? C26A H26A . 0.950000 ? C27A C28A . 1.40(4) ? C27A H27A . 0.950000 ? C29A C30A . 1.51(4) ? C29A C31A . 1.52(4) ? C29A H29A . 1.000000 ? C30A H30F . 0.980000 ? C30A H30D . 0.980000 ? C30A H30E . 0.980000 ? C31A H31D . 0.980000 ? C31A H31E . 0.980000 ? C31A H31F . 0.980000 ? C32A C34A . 1.53(4) ? C32A C33A . 1.58(3) ? C32A H32A . 1.000000 ? C33A H33D . 0.980000 ? C33A H33E . 0.980000 ? C33A H33F . 0.980000 ? C34A H34D . 0.980000 ? C34A H34E . 0.980000 ? C34A H34F . 0.980000 ? 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_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion _geom_torsion_publ_flag C23 N22 C21 N20 . . . . 6.(3) ? C32 N22 C21 N20 . . . . -177.(2) ? C23 N22 C21 Au1 . . . . -173.(2) ? C32 N22 C21 Au1 . . . . 3.(4) ? C28 N20 C21 N22 . . . . -7.(3) ? C19 N20 C21 N22 . . . . -176.(2) ? C28 N20 C21 Au1 . . . . 173.0(19) ? C19 N20 C21 Au1 . . . . 4.(3) ? C10 N11 C3 N4 . . . . 1.(3) ? C12 N11 C3 N4 . . . . -176.(2) ? C10 N11 C3 Au1 . . . . 177.7(19) ? C12 N11 C3 Au1 . . . . 0.(4) ? C5 N4 C3 N11 . . . . 0.(3) ? C29 N4 C3 N11 . . . . 171.(2) ? C5 N4 C3 Au1 . . . . -176.(2) ? C29 N4 C3 Au1 . . . . -5.(4) ? C3 N4 C5 C6 . . . . -178.(3) ? C29 N4 C5 C6 . . . . 12.(5) ? C3 N4 C5 C10 . . . . -1.(3) ? C29 N4 C5 C10 . . . . -172.(3) ? N4 C5 C6 C7 . . . . 178.(3) ? C10 C5 C6 C7 . . . . 2.(4) ? C5 C6 C7 C8 . . . . -2.(4) ? C6 C7 C8 C9 . . . . 2.(5) ? C7 C8 C9 C10 . . . . -2.(5) ? C8 C9 C10 N11 . . . . -179.(3) ? C8 C9 C10 C5 . . . . 2.(4) ? C3 N11 C10 C9 . . . . 179.(3) ? C12 N11 C10 C9 . . . . -4.(5) ? C3 N11 C10 C5 . . . . -2.(3) ? C12 N11 C10 C5 . . . . 176.(3) ? N4 C5 C10 C9 . . . . -179.(3) ? C6 C5 C10 C9 . . . . -2.(4) ? N4 C5 C10 N11 . . . . 2.(3) ? C6 C5 C10 N11 . . . . 179.(3) ? C3 N11 C12 C13 . . . . 54.(3) ? C10 N11 C12 C13 . . . . -123.(3) ? N11 C12 C13 C14 . . . . -53.(3) ? N11 C12 C13 C18 . . . . 122.(3) ? C18 C13 C14 C15 . . . . 6.(4) ? C12 C13 C14 C15 . . . . -180.(2) ? C18 C13 C14 Au1 . . . . -176.(2) ? C12 C13 C14 Au1 . . . . -1.(4) ? C13 C14 C15 C16 . . . . -5.(4) ? Au1 C14 C15 C16 . . . . 176.(2) ? C13 C14 C15 C19 . . . . 177.(3) ? Au1 C14 C15 C19 . . . . -2.(4) ? C14 C15 C16 C17 . . . . 2.(4) ? C19 C15 C16 C17 . . . . -180.(3) ? C15 C16 C17 C18 . . . . 0.(5) ? C16 C17 C18 C13 . . . . 0.(4) ? C14 C13 C18 C17 . . . . -3.(4) ? C12 C13 C18 C17 . . . . -178.(3) ? C28 N20 C19 C15 . . . . -119.(3) ? C21 N20 C19 C15 . . . . 49.(3) ? C16 C15 C19 N20 . . . . 132.(3) ? C14 C15 C19 N20 . . . . -50.(4) ? C21 N22 C23 C24 . . . . 180.(3) ? C32 N22 C23 C24 . . . . 3.(5) ? C21 N22 C23 C28 . . . . -4.(3) ? C32 N22 C23 C28 . . . . 180.(2) ? N22 C23 C24 C25 . . . . 179.(3) ? C28 C23 C24 C25 . . . . 3.(4) ? C23 C24 C25 C26 . . . . -6.(4) ? C24 C25 C26 C27 . . . . 4.(5) ? C25 C26 C27 C28 . . . . -1.(4) ? C26 C27 C28 N20 . . . . -177.(3) ? C26 C27 C28 C23 . . . . -1.(4) ? C21 N20 C28 C27 . . . . -180.(3) ? C19 N20 C28 C27 . . . . -11.(5) ? C21 N20 C28 C23 . . . . 4.(3) ? C19 N20 C28 C23 . . . . 173.(2) ? N22 C23 C28 C27 . . . . -177.(3) ? C24 C23 C28 C27 . . . . 0.(4) ? N22 C23 C28 N20 . . . . 0.(3) ? C24 C23 C28 N20 . . . . 177.(2) ? C5 N4 C29 C30 . . . . -69.(4) ? C3 N4 C29 C30 . . . . 121.(3) ? C5 N4 C29 C31 . . . . 67.(4) ? C3 N4 C29 C31 . . . . -103.(3) ? C21 N22 C32 C33 . . . . 119.(3) ? C23 N22 C32 C33 . . . . -65.(3) ? C21 N22 C32 C34 . . . . -111.(3) ? C23 N22 C32 C34 . . . . 65.(3) ? C5A N4A C3A N11A . . . . 1.(3) ? C29A N4A C3A N11A . . . . -174.(2) ? C5A N4A C3A Au1A . . . . -173.(2) ? C29A N4A C3A Au1A . . . . 12.(4) ? C3A N4A C5A C10A . . . . 0.(3) ? C29A N4A C5A C10A . . . . 175.(2) ? C3A N4A C5A C6A . . . . 177.(3) ? C29A N4A C5A C6A . . . . -8.(5) ? N4A C5A C6A C7A . . . . -180.(3) ? C10A C5A C6A C7A . . . . -3.(4) ? C5A C6A C7A C8A . . . . 2.(4) ? C6A C7A C8A C9A . . . . -1.(5) ? C7A C8A C9A C10A . . . . 1.(5) ? N4A C5A C10A N11A . . . . -1.(3) ? C6A C5A C10A N11A . . . . -179.(3) ? N4A C5A C10A C9A . . . . -180.(3) ? C6A C5A C10A C9A . . . . 3.(5) ? C8A C9A C10A C5A . . . . -2.(4) ? C8A C9A C10A N11A . . . . -180.(3) ? C5A C10A N11A C3A . . . . 2.(3) ? C9A C10A N11A C3A . . . . 180.(3) ? C5A C10A N11A C12A . . . . 180.(3) ? C9A C10A N11A C12A . . . . -2.(5) ? N4A C3A N11A C10A . . . . -2.(3) ? Au1A C3A N11A C10A . . . . 173.4(17) ? N4A C3A N11A C12A . . . . -180.(2) ? Au1A C3A N11A C12A . . . . -5.(3) ? C10A N11A C12A C13A . . . . 133.(3) ? C3A N11A C12A C13A . . . . -49.(3) ? N11A C12A C13A C18A . . . . -127.(3) ? N11A C12A C13A C14A . . . . 52.(3) ? C18A C13A C14A C15A . . . . -2.(4) ? C12A C13A C14A C15A . . . . 178.(2) ? C18A C13A C14A Au1A . . . . 179.(2) ? C12A C13A C14A Au1A . . . . 0.(4) ? C13A C14A C15A C16A . . . . 1.(4) ? Au1A C14A C15A C16A . . . . 180.(2) ? C13A C14A C15A C19A . . . . -178.(3) ? Au1A C14A C15A C19A . . . . 0.(4) ? C14A C15A C16A C17A . . . . 0.(5) ? C19A C15A C16A C17A . . . . 180.(3) ? C15A C16A C17A C18A . . . . -1.(5) ? C16A C17A C18A C13A . . . . 0.(4) ? C14A C13A C18A C17A . . . . 2.(4) ? C12A C13A C18A C17A . . . . -179.(3) ? C16A C15A C19A N20A . . . . -128.(3) ? C14A C15A C19A N20A . . . . 51.(4) ? C21A N20A C19A C15A . . . . -52.(4) ? C28A N20A C19A C15A . . . . 124.(3) ? C28A N20A C21A N22A . . . . 2.(3) ? C19A N20A C21A N22A . . . . 179.(2) ? C28A N20A C21A Au1A . . . . -177.5(18) ? C19A N20A C21A Au1A . . . . -1.(4) ? C23A N22A C21A N20A . . . . 2.(3) ? C32A N22A C21A N20A . . . . -173.(2) ? C23A N22A C21A Au1A . . . . -179.(2) ? C32A N22A C21A Au1A . . . . 7.(4) ? C21A N22A C23A C24A . . . . 179.(4) ? C32A N22A C23A C24A . . . . -6.(6) ? C21A N22A C23A C28A . . . . -4.(3) ? C32A N22A C23A C28A . . . . 170.(3) ? C28A C23A C24A C25A . . . . 1.(5) ? N22A C23A C24A C25A . . . . 177.(3) ? C23A C24A C25A C26A . . . . 3.(5) ? C24A C25A C26A C27A . . . . -1.(5) ? C25A C26A C27A C28A . . . . -5.(5) ? C24A C23A C28A C27A . . . . -9.(5) ? N22A C23A C28A C27A . . . . 175.(3) ? C24A C23A C28A N20A . . . . -178.(3) ? N22A C23A C28A N20A . . . . 6.(3) ? C26A C27A C28A C23A . . . . 10.(5) ? C26A C27A C28A N20A . . . . 177.(3) ? C21A N20A C28A C23A . . . . -5.(3) ? C19A N20A C28A C23A . . . . 179.(3) ? C21A N20A C28A C27A . . . . -174.(3) ? C19A N20A C28A C27A . . . . 10.(5) ? C3A N4A C29A C30A . . . . -115.(3) ? C5A N4A C29A C30A . . . . 71.(3) ? C3A N4A C29A C31A . . . . 121.(3) ? C5A N4A C29A C31A . . . . -53.(4) ? C21A N22A C32A C34A . . . . 104.(3) ? C23A N22A C32A C34A . . . . -69.(3) ? C21A N22A C32A C33A . . . . -133.(3) ? C23A N22A C32A C33A . . . . 54.(4) ?