#------------------------------------------------------------------------------ #$Date: 2024-12-06 18:41:39 +0200 (Fri, 06 Dec 2024) $ #$Revision: 296393 $ #$URL: file:///home/coder/svn-repositories/cod/cif/1/57/27/1572742.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_1572742 loop_ _publ_author_name 'Valdés, Hugo' 'Alpuente, Nora' 'Salvador, Pedro' 'Hashmi, A Stephen K' 'Ribas, Xavi' _publ_section_title ; CCC-NHC Au(iii) pincer complexes as a reliable platform for isolating elusive species. ; _journal_issue 42 _journal_name_full 'Chemical science' _journal_page_first 17618 _journal_page_last 17628 _journal_paper_doi 10.1039/d4sc02999b _journal_volume 15 _journal_year 2024 _chemical_formula_moiety 'C28 H30 Au N4, B F4' _chemical_formula_sum 'C28 H30 Au B F4 N4' _chemical_formula_weight 706.33 _space_group_crystal_system triclinic _space_group_IT_number 2 _space_group_name_Hall '-P 1' _space_group_name_H-M_alt 'P -1' _atom_sites_solution_hydrogens mixed _audit_update_record ; 2024-06-06 deposited with the CCDC. 2024-10-02 downloaded from the CCDC. ; _cell_angle_alpha 90.162(2) _cell_angle_beta 95.521(3) _cell_angle_gamma 95.260(3) _cell_formula_units_Z 4 _cell_length_a 9.2528(6) _cell_length_b 16.3004(10) _cell_length_c 18.1706(10) _cell_measurement_reflns_used 9281 _cell_measurement_temperature 307.(2) _cell_measurement_theta_max 26.9438 _cell_measurement_theta_min 2.5099 _cell_volume 2716.2(3) _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 307.(2) _diffrn_detector_area_resol_mean 7.3910 _diffrn_measured_fraction_theta_full 0.980 _diffrn_measured_fraction_theta_max 0.980 _diffrn_measurement_device 'three-circle diffractometer' _diffrn_measurement_device_type 'D8 QUEST ECO' _diffrn_measurement_method '\f and \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 0.1569 _diffrn_reflns_av_unetI/netI 0.1030 _diffrn_reflns_limit_h_max 12 _diffrn_reflns_limit_h_min -12 _diffrn_reflns_limit_k_max 21 _diffrn_reflns_limit_k_min -21 _diffrn_reflns_limit_l_max 23 _diffrn_reflns_limit_l_min -23 _diffrn_reflns_number 98526 _diffrn_reflns_theta_full 25.24 _diffrn_reflns_theta_max 27.83 _diffrn_reflns_theta_min 2.22 _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 5.468 _exptl_absorpt_correction_T_max 0.81 _exptl_absorpt_correction_T_min 0.64 _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 1.727 _exptl_crystal_density_method 'not measured' _exptl_crystal_description block _exptl_crystal_F_000 1384 _exptl_crystal_size_max 0.130 _exptl_crystal_size_mid 0.070 _exptl_crystal_size_min 0.040 _refine_diff_density_max 2.010 _refine_diff_density_min -1.769 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.067 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 701 _refine_ls_number_reflns 12634 _refine_ls_number_restraints 106 _refine_ls_restrained_S_all 1.077 _refine_ls_R_factor_all 0.1658 _refine_ls_R_factor_gt 0.0741 _refine_ls_shift/su_max 0.001 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.0273P)^2^+42.1563P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.1372 _refine_ls_wR_factor_ref 0.1698 _reflns_Friedel_coverage 0.000 _reflns_number_gt 6774 _reflns_number_total 12634 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file d4sc02999b3.cif _cod_data_source_block NA1_43 _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 Adding full bibliography for 1572736--1572746.cif. ; _cod_database_code 1572742 _shelx_res_file ; TITL NA1_43_0m_a.res in P-1 NA1_43_0m_a.res created by SHELXL-2019/1 at 15:57:16 on 06-Jun-2024 REM Old TITL NA1_43_0m in P-1 REM SHELXT solution in P-1: R1 0.237, Rweak 0.032, Alpha 0.148 REM 0.000 for 0 systematic absences, Orientation as input REM Formula found by SHELXT: C49 Au2 B4 F6 N14 O9 CELL 0.71073 9.2528 16.3004 18.1706 90.162 95.521 95.260 ZERR 4.000 0.0006 0.0010 0.0010 0.002 0.003 0.003 LATT 1 SFAC C H Au B F N UNIT 112 120 4 4 16 16 omit -3 4 0 OMIT 0 2 0 OMIT -1 1 0 OMIT 0 0 2 OMIT 1 -1 1 OMIT -1 1 1 OMIT 1 1 0 OMIT 1 0 1 TEMP 33.850 SIZE 0.04 0.07 0.13 L.S. 20 BOND $h conf acta LIST 6 FMAP 2 PLAN 60 isor 0.005 c28 c30 c31a c33a c31' c32' c33' isor 0.01 $f $b dfix 1.54 0.01 c31a c32a dfix 1.54 0.01 c31' c32' dfix 1.54 0.01 c31' c33' dfix 1.47 0.01 n26a c31' eadp c23a c22a WGHT 0.027300 42.156300 FVAR 0.27051 0.81219 0.62991 0.74392 AU1A 3 0.856461 0.985780 0.244548 11.00000 0.05854 0.03985 = 0.06797 0.01167 -0.00881 -0.00097 AFIX 3 H1A 2 0.735824 1.040170 0.215739 11.00000 -1.50000 AFIX 0 N3A 6 1.053967 1.081302 0.141775 11.00000 0.05723 0.03711 = 0.05605 0.01045 -0.00866 0.00611 N10A 6 1.043942 0.947660 0.129645 11.00000 0.08076 0.04408 = 0.06051 0.00069 -0.00583 0.00567 N19A 6 0.790365 0.932034 0.392797 11.00000 0.05161 0.03658 = 0.06364 0.01228 -0.00641 -0.00278 N26A 6 0.580375 0.951812 0.329449 11.00000 0.04564 0.05220 = 0.08918 0.00881 -0.01642 0.00692 C2A 1 0.995074 1.009389 0.166454 11.00000 0.06304 0.04855 = 0.06448 0.00852 -0.01614 0.00559 C4A 1 1.142896 1.066435 0.087295 11.00000 0.07350 0.06072 = 0.04816 0.00571 -0.01399 -0.00038 C5A 1 1.228423 1.117045 0.042346 11.00000 0.06960 0.07775 = 0.08398 0.01619 0.00699 -0.00378 AFIX 43 H5A 2 1.233832 1.174197 0.045825 11.00000 -1.20000 AFIX 0 C6A 1 1.302363 1.078521 -0.006152 11.00000 0.08073 0.13663 = 0.08621 0.00078 0.02627 -0.00571 AFIX 43 H6A 2 1.359421 1.110681 -0.036517 11.00000 -1.20000 AFIX 0 C7A 1 1.297472 0.994955 -0.012770 11.00000 0.08600 0.12846 = 0.06962 -0.01556 0.00724 0.00307 AFIX 43 H7A 2 1.352251 0.972126 -0.046534 11.00000 -1.20000 AFIX 0 C8A 1 1.213728 0.943952 0.029180 11.00000 0.10277 0.08546 = 0.06725 -0.01194 -0.00711 0.03645 AFIX 43 H8A 2 1.209564 0.886994 0.023911 11.00000 -1.20000 AFIX 0 C9A 1 1.137322 0.979065 0.078490 11.00000 0.06352 0.06139 = 0.06002 0.00745 -0.01102 0.01124 C11A 1 1.007741 0.859719 0.143168 11.00000 0.13583 0.02544 = 0.07772 0.00147 -0.00328 0.00463 AFIX 23 H11A 2 1.068696 0.827600 0.116064 11.00000 -1.20000 H11B 2 0.906960 0.844402 0.124726 11.00000 -1.20000 AFIX 0 C12A 1 1.029145 0.839396 0.223795 11.00000 0.08958 0.02957 = 0.06592 0.00686 -0.00822 0.00232 C13A 1 1.103325 0.769814 0.244065 11.00000 0.11780 0.05551 = 0.09077 -0.00425 -0.01815 -0.00899 AFIX 43 H13A 2 1.142053 0.738699 0.209089 11.00000 -1.20000 AFIX 0 C14A 1 1.116074 0.749718 0.318674 11.00000 0.08848 0.03570 = 0.11788 0.00291 -0.01235 0.01701 AFIX 43 H14A 2 1.158533 0.702063 0.333240 11.00000 -1.20000 AFIX 0 C15A 1 1.067438 0.798561 0.371724 11.00000 0.06332 0.05286 = 0.09255 0.02995 -0.02134 -0.00794 AFIX 43 H15A 2 1.082010 0.784976 0.421392 11.00000 -1.20000 AFIX 0 C16A 1 0.996985 0.867757 0.351285 11.00000 0.03559 0.04459 = 0.07638 0.00844 -0.00867 -0.00078 C17A 1 0.974029 0.887025 0.276496 11.00000 0.05396 0.03486 = 0.06109 0.01769 -0.01101 -0.00590 C18A 1 0.942065 0.920347 0.408496 11.00000 0.04418 0.06138 = 0.06305 0.01822 -0.01526 -0.00410 AFIX 23 H18A 2 0.956828 0.894734 0.456420 11.00000 -1.20000 H18B 2 0.998384 0.973657 0.411072 11.00000 -1.20000 AFIX 0 C20A 1 0.680927 0.912475 0.438875 11.00000 0.05940 0.02129 = 0.08373 -0.00413 0.01345 -0.00334 C21A 1 0.682411 0.883034 0.511365 11.00000 0.07848 0.03492 = 0.08320 -0.00050 0.01422 0.00256 AFIX 43 H21A 2 0.769360 0.872995 0.538466 11.00000 -1.20000 AFIX 0 C22A 1 0.551574 0.869502 0.541055 11.00000 0.12401 0.04818 = 0.10191 -0.01467 0.04408 -0.00312 AFIX 43 H22A 2 0.549455 0.849706 0.588928 11.00000 -1.20000 AFIX 0 C23A 1 0.420020 0.885331 0.499656 11.00000 0.12401 0.04818 = 0.10191 -0.01467 0.04408 -0.00312 AFIX 43 H23A 2 0.332689 0.875841 0.520993 11.00000 -1.20000 AFIX 0 C24A 1 0.417877 0.913524 0.430785 11.00000 0.06511 0.05810 = 0.12347 -0.02628 0.01050 0.01401 AFIX 43 H24A 2 0.330422 0.924321 0.404584 11.00000 -1.20000 AFIX 0 C25A 1 0.550132 0.926681 0.398375 11.00000 0.05569 0.02942 = 0.08697 -0.00147 0.00230 0.00002 C27A 1 0.727525 0.956652 0.325656 11.00000 0.07258 0.04102 = 0.07634 -0.00167 -0.02239 0.01061 C28A 1 1.027011 1.161626 0.172205 11.00000 0.06183 0.04554 = 0.08291 0.00766 -0.00462 -0.00501 AFIX 13 H28A 2 0.966810 1.150358 0.213188 11.00000 -1.20000 AFIX 0 C29A 1 1.166139 1.208886 0.204199 11.00000 0.07910 0.05550 = 0.15752 -0.01649 0.00348 -0.01152 AFIX 137 H29A 2 1.146249 1.263091 0.218678 11.00000 -1.50000 H29B 2 1.234860 1.213105 0.167726 11.00000 -1.50000 H29C 2 1.206148 1.180639 0.246621 11.00000 -1.50000 AFIX 0 C30A 1 0.939683 1.210175 0.115880 11.00000 0.09304 0.06483 = 0.10719 0.02883 0.00909 0.02467 AFIX 137 H30A 2 0.907989 1.257111 0.139656 11.00000 -1.50000 H30B 2 0.856217 1.175816 0.094604 11.00000 -1.50000 H30C 2 0.999436 1.228403 0.077645 11.00000 -1.50000 AFIX 0 part 1 41 C31A 1 0.494378 0.968732 0.255827 41.00000 0.05237 0.05415 = 0.06038 0.00285 0.00286 0.00746 AFIX 13 H31A 2 0.564417 0.999261 0.226500 41.00000 -1.20000 AFIX 0 C32A 1 0.447080 0.889417 0.213406 41.00000 0.15141 0.10307 = 0.09258 -0.03596 -0.07153 0.06181 AFIX 137 H32A 2 0.416273 0.901702 0.162997 41.00000 -1.50000 H32B 2 0.367586 0.860265 0.235488 41.00000 -1.50000 H32C 2 0.527330 0.855887 0.214780 41.00000 -1.50000 AFIX 0 C33A 1 0.378670 1.033982 0.273684 41.00000 0.08520 0.09999 = 0.08925 -0.00555 0.01794 0.03335 AFIX 33 H33A 2 0.429416 1.080191 0.300954 41.00000 -1.50000 H33B 2 0.331936 1.052700 0.228144 41.00000 -1.50000 H33C 2 0.306507 1.007489 0.302473 41.00000 -1.50000 AFIX 0 part 2 -41 C31' 1 0.447096 0.959608 0.279242 -41.00000 0.03470 0.03726 = 0.03712 0.00182 0.00205 0.00140 AFIX 13 H31' 2 0.456059 0.916895 0.242319 -41.00000 -1.20000 AFIX 0 C32' 1 0.289999 0.982368 0.255979 -41.00000 0.08792 0.08765 = 0.07279 -0.00163 0.02055 0.00241 AFIX 137 H32G 2 0.293981 1.029087 0.223945 -41.00000 -1.50000 H32H 2 0.244393 0.995635 0.299215 -41.00000 -1.50000 H32I 2 0.234490 0.936456 0.230395 -41.00000 -1.50000 AFIX 0 C33' 1 0.549120 1.030968 0.251834 -41.00000 0.28329 0.28355 = 0.28314 0.00356 0.02735 0.02587 AFIX 33 H33G 2 0.498269 1.058343 0.211903 -41.00000 -1.50000 H33H 2 0.579117 1.069486 0.291654 -41.00000 -1.50000 H33I 2 0.633400 1.009439 0.234908 -41.00000 -1.50000 AFIX 0 part 0 AU1 3 0.645823 0.506943 0.745618 11.00000 0.04543 0.03657 = 0.05582 -0.00943 0.00610 -0.00470 AFIX 3 H1 2 0.721531 0.441046 0.706568 11.00000 -1.50000 AFIX 0 N3 6 0.950859 0.534440 0.830182 11.00000 0.04378 0.03747 = 0.06117 -0.00296 0.00123 -0.00351 N10 6 0.775870 0.561357 0.894041 11.00000 0.05293 0.03845 = 0.05573 -0.00315 0.00698 -0.00587 N19 6 0.432546 0.557608 0.627597 11.00000 0.05704 0.04526 = 0.04525 -0.00418 0.00140 -0.00262 N26 6 0.418340 0.423675 0.628184 11.00000 0.04703 0.04347 = 0.06301 -0.01232 0.00162 -0.01025 C2 1 0.805387 0.532228 0.827508 11.00000 0.04310 0.03673 = 0.06975 -0.00041 0.02116 0.00495 C4 1 1.017066 0.567087 0.895963 11.00000 0.05124 0.03044 = 0.06664 0.00684 0.00163 -0.01181 C5 1 1.164974 0.583215 0.925838 11.00000 0.04795 0.05428 = 0.07766 0.02201 -0.01472 -0.01515 AFIX 43 H5 2 1.240713 0.571413 0.898556 11.00000 -1.20000 AFIX 0 C6 1 1.193056 0.616108 0.994829 11.00000 0.06465 0.05890 = 0.08051 0.01513 -0.02272 -0.01508 AFIX 43 H6 2 1.289146 0.627357 1.014943 11.00000 -1.20000 AFIX 0 C7 1 1.077829 0.633602 1.036763 11.00000 0.12774 0.04814 = 0.06105 0.00803 -0.03562 -0.01132 AFIX 43 H7 2 1.100126 0.656209 1.083988 11.00000 -1.20000 AFIX 0 C8 1 0.930312 0.617669 1.008843 11.00000 0.08853 0.04419 = 0.05478 0.00167 0.00221 -0.00954 AFIX 43 H8 2 0.854376 0.629532 1.035962 11.00000 -1.20000 AFIX 0 C9 1 0.905667 0.583196 0.938398 11.00000 0.05902 0.03291 = 0.05287 0.00575 -0.00684 -0.00677 C11 1 0.625308 0.571964 0.911149 11.00000 0.05000 0.05515 = 0.05830 -0.00195 0.01470 -0.00150 AFIX 23 H11C 2 0.627199 0.595898 0.960207 11.00000 -1.20000 H11D 2 0.568583 0.518824 0.910199 11.00000 -1.20000 AFIX 0 C12 1 0.556928 0.627248 0.855012 11.00000 0.03572 0.04996 = 0.06934 -0.01197 0.02357 -0.00458 C13 1 0.495304 0.699276 0.877921 11.00000 0.05590 0.05555 = 0.08121 -0.02054 0.02531 -0.02471 AFIX 43 H13 2 0.496578 0.711500 0.928017 11.00000 -1.20000 AFIX 0 C14 1 0.433657 0.750993 0.825829 11.00000 0.04432 0.04703 = 0.11748 -0.00834 0.01866 0.00380 AFIX 43 H14 2 0.397083 0.798998 0.840710 11.00000 -1.20000 AFIX 0 C15 1 0.427040 0.730996 0.752707 11.00000 0.05236 0.04314 = 0.09276 -0.00230 0.00172 0.00318 AFIX 43 H15 2 0.383094 0.765218 0.718166 11.00000 -1.20000 AFIX 0 C16 1 0.483572 0.661471 0.728276 11.00000 0.05474 0.03825 = 0.06862 -0.01086 0.00797 -0.00742 C17 1 0.549827 0.609303 0.780079 11.00000 0.03713 0.04182 = 0.05728 0.00314 0.00211 -0.01299 C18 1 0.476580 0.644123 0.648348 11.00000 0.08185 0.04152 = 0.08040 0.00621 0.00047 -0.00268 AFIX 23 H18C 2 0.408062 0.678380 0.622671 11.00000 -1.20000 H18D 2 0.571705 0.659558 0.631678 11.00000 -1.20000 AFIX 0 C20 1 0.331280 0.529906 0.567543 11.00000 0.05383 0.06436 = 0.05906 0.00435 0.00097 0.00541 C21 1 0.251932 0.572671 0.517468 11.00000 0.08690 0.06954 = 0.07217 0.01375 -0.00759 -0.00013 AFIX 43 H21 2 0.254342 0.629787 0.519834 11.00000 -1.20000 AFIX 0 C22 1 0.166104 0.526497 0.461966 11.00000 0.08485 0.10856 = 0.07579 0.01070 -0.01953 -0.00795 AFIX 43 H22 2 0.113464 0.553535 0.424817 11.00000 -1.20000 AFIX 0 C23 1 0.157724 0.441775 0.461051 11.00000 0.11874 0.10608 = 0.07051 -0.01789 -0.01334 -0.00769 AFIX 43 H23 2 0.096681 0.412657 0.424382 11.00000 -1.20000 AFIX 0 C24 1 0.238765 0.398776 0.513902 11.00000 0.05494 0.08703 = 0.07311 -0.01724 -0.00596 -0.01706 AFIX 43 H24 2 0.237172 0.341663 0.512396 11.00000 -1.20000 AFIX 0 C25 1 0.321169 0.445460 0.568368 11.00000 0.06062 0.05623 = 0.06835 -0.00203 0.00293 -0.00739 C27 1 0.483171 0.492627 0.661540 11.00000 0.05108 0.04023 = 0.05863 -0.02132 0.01023 -0.00940 C28 1 1.023072 0.513020 0.763244 11.00000 0.05519 0.04822 = 0.06070 -0.01253 0.01468 0.02017 AFIX 13 H28 2 0.947858 0.488979 0.725700 11.00000 -1.20000 AFIX 0 C29 1 1.101043 0.587810 0.731010 11.00000 0.15196 0.09682 = 0.09559 -0.02064 0.06745 -0.05746 AFIX 137 H29D 2 1.093565 0.582278 0.678134 11.00000 -1.50000 H29E 2 1.201921 0.592536 0.750071 11.00000 -1.50000 H29F 2 1.057281 0.636230 0.744304 11.00000 -1.50000 AFIX 0 C30 1 1.135836 0.447979 0.782221 11.00000 0.09133 0.08486 = 0.09686 0.00545 -0.00455 0.04335 AFIX 137 H30D 2 1.222273 0.462538 0.758084 11.00000 -1.50000 H30E 2 1.093634 0.394389 0.765436 11.00000 -1.50000 H30F 2 1.160520 0.447259 0.834739 11.00000 -1.50000 AFIX 0 C31 1 0.444529 0.339633 0.651635 11.00000 0.05615 0.04204 = 0.05625 -0.01286 -0.00013 -0.00627 AFIX 13 H31 2 0.506860 0.343925 0.698498 11.00000 -1.20000 AFIX 0 C32 1 0.305562 0.287237 0.664741 11.00000 0.08655 0.04994 = 0.10283 -0.01024 0.02141 -0.01836 AFIX 137 H32F 2 0.329289 0.234438 0.683033 11.00000 -1.50000 H32D 2 0.244090 0.279966 0.619102 11.00000 -1.50000 H32E 2 0.255307 0.314127 0.700387 11.00000 -1.50000 AFIX 0 C33 1 0.526856 0.298594 0.595278 11.00000 0.06519 0.05580 = 0.12050 -0.01584 0.03548 -0.00505 AFIX 137 H33D 2 0.549288 0.245204 0.612596 11.00000 -1.50000 H33E 2 0.615689 0.331912 0.588790 11.00000 -1.50000 H33F 2 0.467525 0.292780 0.548897 11.00000 -1.50000 AFIX 9 B1S 4 0.445274 0.298248 0.885599 11.00000 0.10009 0.10450 = 0.09182 -0.01138 -0.00200 -0.00173 F2S 5 0.519916 0.316087 0.831581 11.00000 0.26135 0.30615 = 0.21320 0.02015 0.09256 -0.02065 F3S 5 0.323418 0.264757 0.863406 11.00000 0.19635 0.22792 = 0.30879 0.02175 -0.04109 -0.04924 F4S 5 0.516564 0.254256 0.930707 11.00000 0.23027 0.16682 = 0.19639 0.02707 -0.05496 -0.02427 F5S 5 0.430276 0.363665 0.922074 11.00000 0.22540 0.22084 = 0.22184 -0.07978 0.02368 0.05302 AFIX 9 B1R 4 0.929678 0.205317 0.397664 11.00000 0.12390 0.11673 = 0.11922 -0.00019 0.01531 0.00881 F2R 5 0.925456 0.127567 0.412205 11.00000 0.20489 0.09321 = 0.20138 0.02239 -0.05770 0.02103 F3R 5 0.825533 0.236898 0.422969 11.00000 0.26146 0.24103 = 0.28529 0.01144 0.09381 0.07048 F4R 5 1.055129 0.240494 0.422740 11.00000 0.18132 0.17665 = 0.32460 -0.02231 -0.08389 -0.01917 F5R 5 0.922510 0.215930 0.326591 11.00000 0.29472 0.24476 = 0.15679 0.03325 0.04328 0.03986 REM ##### AFIX 0 HKLF 4 REM NA1_43_0m_a.res in P-1 REM wR2 = 0.1698, GooF = S = 1.067, Restrained GooF = 1.077 for all data REM R1 = 0.0741 for 6774 Fo > 4sig(Fo) and 0.1658 for all 12634 data REM 701 parameters refined using 106 restraints END WGHT 0.0271 42.2919 REM Highest difference peak 2.010, deepest hole -1.769, 1-sigma level 0.178 Q1 1 0.2283 1.0109 0.2441 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57.29 8 2 0 142.59 50.29 -9 -2 0 -28.90 37.20 -9 -2 0 4.20 46.70 -9 -2 0 28.40 48.70 9 2 0 -63.99 41.60 9 2 0 13.50 47.70 9 2 0 11.00 33.60 -10 -2 0 202.88 68.59 -10 -2 0 212.58 69.29 -10 -2 0 205.98 69.29 10 2 0 274.27 65.09 10 2 0 228.58 62.09 10 2 0 270.97 71.99 10 2 0 139.39 73.59 -11 -2 0 37.40 69.39 -11 -2 0 29.10 72.59 -11 -2 0 125.19 58.59 11 2 0 -104.19 49.70 11 2 0 -60.79 71.19 11 2 0 141.79 69.09 12 -3 0 -82.19 58.69 11 -3 0 61.59 64.69 11 -3 0 -26.90 59.79 11 -3 0 19.80 53.09 11 -3 0 178.68 66.09 -11 3 0 169.78 67.59 -11 3 0 -42.20 83.69 -11 3 0 173.48 68.59 -11 3 0 22.20 57.29 10 -3 0 28.30 52.89 10 -3 0 -7.30 53.99 10 -3 0 7.50 53.19 10 -3 0 20.50 49.90 -10 3 0 -13.00 56.69 -10 3 0 90.49 56.19 -10 3 0 -10.70 58.69 -10 3 0 38.80 55.89 9 -3 0 -5.00 45.60 9 -3 0 33.50 39.20 9 -3 0 -37.80 43.40 9 -3 0 7.00 47.90 -9 3 0 89.19 53.29 -9 3 0 103.09 50.89 -9 3 0 -52.09 30.90 -9 3 0 7.80 48.10 8 -3 0 80.99 37.00 8 -3 0 -29.80 43.20 8 -3 0 79.29 47.70 8 -3 0 17.40 34.60 8 -3 0 4.60 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83.59 3 -3 0 2438.46 84.99 3 -3 0 2207.78 85.89 3 -3 0 2271.27 81.69 3 -3 0 2267.47 86.09 3 -3 0 2339.27 80.59 -3 3 0 2471.85 88.99 -3 3 0 2406.76 84.79 -3 3 0 2449.16 82.39 -3 3 0 2476.45 89.09 -3 3 0 2345.37 86.19 -3 3 0 2514.85 82.49 2 -3 0 100.49 25.70 2 -3 0 80.09 22.20 2 -3 0 58.69 22.10 2 -3 0 56.09 17.90 2 -3 0 80.89 22.70 2 -3 0 114.39 21.40 -2 3 0 70.19 20.20 -2 3 0 76.29 22.70 -2 3 0 56.99 22.50 -2 3 0 66.09 21.30 -2 3 0 85.39 22.70 -2 3 0 94.19 22.00 1 -3 0 1363.16 47.40 1 -3 0 1418.86 48.30 1 -3 0 1291.17 46.20 1 -3 0 1401.76 50.79 1 -3 0 1275.37 45.50 -1 3 0 1421.06 51.39 -1 3 0 1328.67 46.40 -1 3 0 1345.57 50.49 -1 3 0 1354.36 47.70 -1 3 0 1299.47 46.10 -1 3 0 1395.66 48.10 0 -3 0 27.20 10.20 0 -3 0 13.50 10.00 0 -3 0 7.30 6.40 0 -3 0 18.50 11.50 0 -3 0 32.60 13.10 0 -3 0 9.70 11.90 0 3 0 -2.80 9.80 0 3 0 43.10 14.20 0 3 0 8.10 10.70 0 3 0 35.40 13.90 0 3 0 26.60 12.40 0 3 0 20.50 14.40 -1 -3 0 902.61 45.60 -1 -3 0 915.61 37.00 -1 -3 0 844.22 35.50 -1 -3 0 843.42 41.50 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-22 -13.20 25.60 4 -2 -22 -6.00 47.60 4 -2 -22 -58.79 30.80 -4 2 22 1.30 26.40 -4 2 22 -7.10 30.50 3 -2 -22 82.49 50.49 3 -2 -22 47.00 26.10 3 -2 -22 31.00 29.70 -3 2 22 7.00 32.30 2 -2 -22 42.10 36.70 2 -2 -22 -4.90 14.40 2 -2 -22 39.40 32.90 2 -2 -22 8.20 44.40 2 -2 -22 6.80 12.80 -2 2 22 31.20 36.10 1 -2 -22 -79.79 30.00 1 -2 -22 12.80 40.50 1 -2 -22 -47.60 31.50 -1 2 22 12.50 37.40 -1 2 22 -20.90 32.20 0 -2 -22 -21.90 35.80 0 -2 -22 60.79 41.80 0 -2 -22 1.50 35.50 0 2 22 43.10 42.70 0 2 22 43.80 39.40 -1 -2 -22 10.20 40.10 -1 -2 -22 -11.60 23.90 -1 -2 -22 115.49 47.80 1 2 22 93.69 45.20 1 2 22 -65.79 46.20 1 2 22 2.20 52.19 -2 -2 -22 14.70 40.90 -2 -2 -22 -34.60 40.20 2 2 22 127.39 57.79 2 2 22 54.99 53.49 3 2 22 -23.10 46.10 5 -3 -22 9.20 42.00 5 -3 -22 -4.20 29.10 5 -3 -22 -90.79 58.09 5 -3 -22 -25.00 27.20 -5 3 22 -29.10 34.80 -5 3 22 19.20 29.40 4 -3 -22 52.29 51.89 4 -3 -22 -2.90 28.60 4 -3 -22 -20.90 30.60 4 -3 -22 -42.80 31.40 -4 3 22 25.30 36.60 -4 3 22 11.10 27.30 3 -3 -22 33.90 34.80 3 -3 -22 69.79 25.70 3 -3 -22 -16.70 54.29 -3 3 22 -3.60 34.50 -3 3 22 37.20 36.60 2 -3 -22 22.10 33.10 2 -3 -22 -2.50 47.90 -2 3 22 -52.49 35.70 1 -3 -22 29.40 36.20 1 -3 -22 67.89 40.80 1 -3 -22 -16.10 41.40 -1 3 22 -12.20 39.30 0 -3 -22 -61.29 35.00 0 -3 -22 33.10 40.10 0 -3 -22 -16.10 37.90 0 3 22 20.90 42.60 0 3 22 38.90 36.80 -1 -3 -22 22.00 30.40 -1 -3 -22 -14.60 43.00 -1 -3 -22 -1.70 45.10 1 3 22 24.10 42.40 1 3 22 -13.30 58.09 1 3 22 24.90 52.59 -2 -3 -22 43.50 54.89 -2 -3 -22 -4.00 41.80 2 3 22 -12.80 58.09 5 -4 -22 -122.69 51.69 5 -4 -22 -43.30 29.80 -5 4 22 -2.30 33.50 4 -4 -22 74.29 35.50 4 -4 -22 6.70 34.30 4 -4 -22 -51.59 32.60 4 -4 -22 94.19 67.29 -4 4 22 12.20 31.20 -4 4 22 5.80 39.40 3 -4 -22 19.40 52.29 3 -4 -22 -53.09 30.30 3 -4 -22 47.00 23.90 3 -4 -22 32.30 34.60 -3 4 22 -0.70 40.10 -3 4 22 36.40 37.30 2 -4 -22 52.69 37.70 2 -4 -22 -3.90 42.40 -2 4 22 58.49 42.30 -2 4 22 13.50 38.00 1 -4 -22 57.79 46.00 1 -4 -22 1.70 34.30 -1 4 22 32.30 39.60 0 -4 -22 11.20 40.50 0 -4 -22 98.39 46.60 0 -4 -22 67.99 47.50 0 4 22 2.20 38.10 0 4 22 -88.39 51.69 -1 -4 -22 83.69 43.60 -1 -4 -22 -2.00 34.10 -1 -4 -22 -2.80 42.70 1 4 22 -18.10 35.80 1 4 22 26.50 47.40 -2 -4 -22 86.89 51.99 2 4 22 23.80 46.10 4 -5 -22 -40.80 49.70 4 -5 -22 -9.90 35.00 4 -5 -22 -5.40 32.90 4 -5 -22 -35.00 34.70 -4 5 22 72.79 40.20 -4 5 22 -31.50 34.90 3 -5 -22 6.40 51.69 3 -5 -22 44.10 39.60 3 -5 -22 20.30 21.60 3 -5 -22 67.49 41.30 -3 5 22 -67.89 37.90 -3 5 22 -21.30 34.20 2 -5 -22 54.39 41.70 2 -5 -22 66.39 53.79 2 -5 -22 29.00 44.10 -2 5 22 65.79 40.50 -2 5 22 75.89 43.00 1 -5 -22 -29.00 39.80 1 -5 -22 32.80 45.60 -1 5 22 -64.69 34.90 -1 5 22 52.39 46.20 0 -5 -22 -34.30 43.30 0 -5 -22 78.49 45.30 0 5 22 -57.99 70.99 0 5 22 32.40 43.90 -1 -5 -22 43.70 50.19 -1 -5 -22 115.09 75.89 -1 -5 -22 39.20 37.50 1 5 22 -66.49 35.90 1 5 22 -58.59 40.70 4 -6 -22 -49.20 37.10 4 -6 -22 -16.60 35.50 4 -6 -22 -19.70 55.09 -4 6 22 2.60 50.79 -4 6 22 23.10 40.80 3 -6 -22 -76.89 50.69 3 -6 -22 -32.60 37.30 3 -6 -22 48.70 37.70 -3 6 22 7.20 35.80 -3 6 22 -50.39 44.00 2 -6 -22 -1.00 38.70 2 -6 -22 50.09 42.50 2 -6 -22 5.10 52.59 -2 6 22 39.90 43.40 -2 6 22 -13.10 43.50 1 -6 -22 42.40 47.50 1 -6 -22 -62.99 38.80 1 -6 -22 -9.90 50.49 -1 6 22 -93.19 44.10 -1 6 22 28.90 42.70 0 -6 -22 -23.90 44.10 0 -6 -22 39.50 45.70 0 6 22 -1.90 43.00 -1 -6 -22 165.08 55.79 -1 -6 -22 -5.20 37.40 3 -7 -22 -49.10 44.20 3 -7 -22 27.10 43.60 3 -7 -22 -92.39 53.69 -3 7 22 -12.60 43.10 -3 7 22 -72.89 45.00 2 -7 -22 -9.70 54.09 2 -7 -22 -17.10 39.50 2 -7 -22 18.60 43.00 -2 7 22 -96.89 40.20 -2 7 22 -10.70 49.70 1 -7 -22 96.89 54.19 1 -7 -22 -1.10 46.30 1 -7 -22 32.30 54.69 -1 7 22 -86.39 39.80 -1 7 22 72.49 50.59 0 -7 -22 -65.19 44.50 0 7 22 2.20 46.10 2 -8 -22 61.89 49.99 2 4 -23 -30.00 33.30 2 4 -23 -34.50 40.70 -2 -4 23 -1.60 17.50 -2 -4 23 -10.00 17.90 1 4 -23 -43.80 23.60 1 4 -23 -8.50 31.10 1 4 -23 5.00 23.10 1 4 -23 -11.20 35.40 -1 -4 23 -16.70 28.00 -1 -4 23 -21.10 28.80 0 4 -23 -60.39 28.10 0 4 -23 20.60 31.20 0 -4 23 -27.60 40.00 0 -4 23 -41.70 28.50 3 3 -23 -9.10 35.10 3 3 -23 3.20 50.19 2 3 -23 -62.39 29.90 2 3 -23 -15.90 16.10 2 3 -23 6.80 15.40 2 3 -23 -86.59 43.40 -2 -3 23 -38.60 21.20 -2 -3 23 11.30 23.00 1 3 -23 -8.30 26.60 1 3 -23 24.50 27.50 1 3 -23 -51.49 33.90 1 3 -23 14.00 28.30 -1 -3 23 25.70 31.70 -1 -3 23 58.79 30.00 0 3 -23 -2.70 31.40 0 3 -23 -23.50 28.20 0 -3 23 18.80 41.20 0 -3 23 29.30 32.70 -1 3 -23 32.40 35.20 -1 3 -23 -78.69 31.50 1 -3 23 17.90 39.50 1 -3 23 -27.60 41.20 3 2 -23 22.00 48.50 -3 -2 23 24.60 17.50 -3 -2 23 5.60 14.70 2 2 -23 -37.90 47.80 2 2 -23 -23.70 30.00 2 2 -23 5.50 19.80 2 2 -23 -8.40 22.50 -2 -2 23 29.20 27.20 -2 -2 23 52.39 25.70 1 2 -23 -14.60 26.40 1 2 -23 21.30 28.70 1 2 -23 -37.80 35.00 -1 -2 23 11.00 26.70 -1 -2 23 -5.50 32.20 0 2 -23 28.10 32.50 0 2 -23 -63.49 31.70 0 -2 23 19.50 32.20 0 -2 23 8.50 37.90 -1 2 -23 -98.99 34.20 -1 2 -23 85.89 39.20 1 -2 23 -16.70 35.90 1 -2 23 16.50 47.40 3 1 -23 -30.90 45.70 3 1 -23 4.80 16.80 3 1 -23 16.90 16.20 3 1 -23 -1.20 33.30 -3 -1 23 -42.90 21.80 -3 -1 23 0.00 22.20 2 1 -23 31.40 25.70 2 1 -23 -27.20 44.50 2 1 -23 16.30 24.10 -2 -1 23 -5.00 26.30 -2 -1 23 -18.80 31.40 1 1 -23 -56.69 35.50 1 1 -23 86.19 31.90 1 1 -23 -13.20 31.60 -1 -1 23 75.39 32.30 -1 -1 23 24.30 34.70 0 1 -23 -46.40 25.40 0 1 -23 -5.40 34.70 0 1 -23 38.30 35.90 0 -1 23 -40.20 30.30 0 -1 23 10.50 39.20 -1 1 -23 54.59 39.80 -1 1 -23 -40.10 34.40 1 -1 23 42.20 37.80 1 -1 23 -24.70 52.69 3 0 -23 -21.30 21.90 3 0 -23 -40.00 48.30 3 0 -23 -9.40 31.00 3 0 -23 -3.00 21.70 -3 0 23 24.70 27.70 -3 0 23 48.10 25.50 2 0 -23 17.40 27.80 2 0 -23 -42.30 45.70 2 0 -23 29.80 27.30 -2 0 23 26.10 29.40 -2 0 23 32.20 35.60 1 0 -23 5.80 34.80 1 0 -23 32.80 36.00 1 0 -23 -12.20 29.20 -1 0 23 85.49 38.70 -1 0 23 -0.40 38.10 0 0 -23 -43.00 28.10 0 0 -23 -28.60 34.10 0 0 -23 -26.30 29.60 0 0 23 -62.19 32.40 0 0 23 36.00 35.00 -1 0 -23 -33.80 34.60 -1 0 -23 17.70 43.20 1 0 23 -25.30 39.00 1 0 23 21.30 52.29 3 -1 -23 -27.50 28.80 3 -1 -23 10.30 54.19 3 -1 -23 2.70 27.60 3 -1 -23 2.50 24.00 -3 1 23 10.60 26.40 -3 1 23 35.60 33.50 2 -1 -23 43.60 28.60 2 -1 -23 -19.60 43.40 2 -1 -23 42.80 33.20 -2 1 23 30.50 31.90 -2 1 23 17.50 34.10 1 -1 -23 -7.40 37.20 1 -1 -23 41.70 33.10 1 -1 -23 -6.10 34.90 -1 1 23 88.39 39.20 -1 1 23 27.00 37.10 0 -1 -23 -8.50 35.10 0 -1 -23 14.20 39.00 0 1 23 -45.40 36.10 0 1 23 65.79 36.80 -1 -1 -23 -27.30 38.80 -1 -1 -23 -9.00 38.80 1 1 23 -0.30 47.80 1 1 23 -21.80 42.00 3 -2 -23 -50.99 26.00 3 -2 -23 -3.50 57.29 3 -2 -23 18.40 30.20 3 -2 -23 -14.30 31.10 -3 2 23 42.10 36.90 2 -2 -23 89.49 39.00 2 -2 -23 8.90 45.60 2 -2 -23 -48.70 28.30 -2 2 23 22.20 40.90 -2 2 23 0.30 32.00 1 -2 -23 0.30 44.10 1 -2 -23 -1.20 36.80 1 -2 -23 47.60 34.70 -1 2 23 11.90 34.90 -1 2 23 -3.90 35.60 0 -2 -23 19.60 37.80 0 -2 -23 -13.50 35.10 0 -2 -23 -32.30 32.50 0 2 23 17.30 38.10 0 2 23 26.90 45.40 -1 -2 -23 28.10 47.30 -1 -2 -23 146.29 52.29 1 2 23 113.49 45.20 1 2 23 -56.39 54.19 3 -3 -23 -40.40 32.60 3 -3 -23 -58.39 42.00 -3 3 23 43.70 40.40 2 -3 -23 124.29 40.60 2 -3 -23 1.20 38.80 2 -3 -23 40.10 37.80 -2 3 23 17.30 43.00 1 -3 -23 -24.40 42.60 1 -3 -23 -32.30 34.10 1 -3 -23 21.70 39.70 -1 3 23 -44.60 45.80 -1 3 23 148.69 47.10 0 -3 -23 42.00 38.40 0 -3 -23 83.89 46.10 0 -3 -23 -41.50 42.00 0 3 23 10.10 42.50 0 3 23 -1.60 46.20 -3 4 23 -9.40 38.30 2 -4 -23 42.60 40.40 2 -4 -23 79.39 53.79 -2 4 23 89.59 50.29 1 -4 -23 -39.10 45.80 1 -4 -23 -29.10 39.80 1 -4 -23 67.09 44.00 -1 4 23 -7.70 42.60 0 -4 -23 -30.60 42.00 0 -4 -23 -69.59 41.90 0 4 23 1.90 41.30 0 4 23 -36.00 37.50 0 0 0 0.00 0.00 _computing_structure_solution 'SHELXT 2018/2 (Sheldrick, 2018)' ; _shelx_hkl_checksum 67340 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, -y, -z' 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 Au1A 0.85646(7) 0.98578(3) 0.24455(3) 0.05675(19) Uani d . . . 1.000000 . . H H1A 0.735824 1.040170 0.215739 0.085000 Uiso d U . R 1.000000 . . N N3A 1.0540(12) 1.0813(6) 0.1418(6) 0.051(3) Uani d . . . 1.000000 . . N N10A 1.0439(15) 0.9477(7) 0.1296(6) 0.063(3) Uani d . . . 1.000000 . . N N19A 0.7904(12) 0.9320(6) 0.3928(6) 0.052(3) Uani d . . . 1.000000 . . N N26A 0.5804(13) 0.9518(7) 0.3294(7) 0.064(3) Uani d . . D 1.000000 . . C C2A 0.9951(16) 1.0094(9) 0.1665(8) 0.060(4) Uani d . . . 1.000000 . . C C4A 1.1429(18) 1.0664(9) 0.0873(8) 0.062(4) Uani d . . . 1.000000 . . C C5A 1.2284(18) 1.1170(11) 0.0423(9) 0.078(5) Uani d . . . 1.000000 . . H H5A 1.233832 1.174197 0.045825 0.093000 Uiso calc U . R 1.000000 . . C C6A 1.302(2) 1.0785(16) -0.0062(11) 0.101(7) Uani d . . . 1.000000 . . H H6A 1.359421 1.110681 -0.036517 0.121000 Uiso calc U . R 1.000000 . . C C7A 1.297(2) 0.9950(16) -0.0128(10) 0.095(6) Uani d . . . 1.000000 . . H H7A 1.352251 0.972126 -0.046534 0.114000 Uiso calc U . R 1.000000 . . C C8A 1.214(2) 0.9440(12) 0.0292(9) 0.084(5) Uani d . . . 1.000000 . . H H8A 1.209564 0.886994 0.023911 0.101000 Uiso calc U . R 1.000000 . . C C9A 1.1373(17) 0.9791(9) 0.0785(8) 0.062(4) Uani d . . . 1.000000 . . C C11A 1.008(2) 0.8597(8) 0.1432(9) 0.081(5) Uani d . . . 1.000000 . . H H11A 1.068696 0.827600 0.116064 0.097000 Uiso calc U . R 1.000000 . . H H11B 0.906960 0.844402 0.124726 0.097000 Uiso calc U . R 1.000000 . . C C12A 1.0291(18) 0.8394(8) 0.2238(8) 0.063(4) Uani d . . . 1.000000 . . C C13A 1.103(2) 0.7698(10) 0.2441(11) 0.091(6) Uani d . . . 1.000000 . . H H13A 1.142053 0.738699 0.209089 0.109000 Uiso calc U . R 1.000000 . . C C14A 1.116(2) 0.7497(9) 0.3187(11) 0.081(5) Uani d . . . 1.000000 . . H H14A 1.158533 0.702063 0.333240 0.098000 Uiso calc U . R 1.000000 . . C C15A 1.0674(17) 0.7986(9) 0.3717(10) 0.072(5) Uani d . . . 1.000000 . . H H15A 1.082010 0.784976 0.421392 0.087000 Uiso calc U . R 1.000000 . . C C16A 0.9970(15) 0.8678(8) 0.3513(8) 0.053(4) Uani d . . . 1.000000 . . C C17A 0.9740(15) 0.8870(8) 0.2765(7) 0.052(3) Uani d . . . 1.000000 . . C C18A 0.9421(15) 0.9203(9) 0.4085(8) 0.058(4) Uani d . . . 1.000000 . . H H18A 0.956828 0.894734 0.456420 0.070000 Uiso calc U . R 1.000000 . . H H18B 0.998384 0.973657 0.411072 0.070000 Uiso calc U . R 1.000000 . . C C20A 0.6809(16) 0.9125(7) 0.4389(9) 0.055(4) Uani d . . . 1.000000 . . C C21A 0.6824(19) 0.8830(8) 0.5114(9) 0.065(4) Uani d . . . 1.000000 . . H H21A 0.769360 0.872995 0.538466 0.078000 Uiso calc U . R 1.000000 . . C C22A 0.552(2) 0.8695(10) 0.5411(11) 0.090(5) Uani d . . . 1.000000 . . H H22A 0.549455 0.849706 0.588928 0.108000 Uiso calc U . R 1.000000 . . C C23A 0.420(2) 0.8853(10) 0.4997(11) 0.090(5) Uani d . . . 1.000000 . . H H23A 0.332689 0.875841 0.520993 0.108000 Uiso calc U . R 1.000000 . . C C24A 0.4179(19) 0.9135(10) 0.4308(11) 0.082(5) Uani d . . . 1.000000 . . H H24A 0.330422 0.924321 0.404584 0.098000 Uiso calc U . R 1.000000 . . C C25A 0.5501(17) 0.9267(8) 0.3984(9) 0.058(4) Uani d . . . 1.000000 . . C C27A 0.7275(18) 0.9567(8) 0.3257(8) 0.065(4) Uani d . . . 1.000000 . . C C28A 1.0270(17) 1.1616(8) 0.1722(9) 0.065(4) Uani d . . . 1.000000 . . H H28A 0.966810 1.150358 0.213188 0.078000 Uiso calc U . R 1.000000 . . C C29A 1.166(2) 1.2089(10) 0.2042(12) 0.099(6) Uani d . . . 1.000000 . . H H29A 1.146249 1.263091 0.218678 0.149000 Uiso calc U . R 1.000000 . . H H29B 1.234860 1.213105 0.167726 0.149000 Uiso calc U . R 1.000000 . . H H29C 1.206148 1.180639 0.246621 0.149000 Uiso calc U . R 1.000000 . . C C30A 0.940(2) 1.2102(10) 0.1159(10) 0.087(5) Uani d . . . 1.000000 . . H H30A 0.907989 1.257111 0.139656 0.131000 Uiso calc U . R 1.000000 . . H H30B 0.856217 1.175816 0.094604 0.131000 Uiso calc U . R 1.000000 . . H H30C 0.999436 1.228403 0.077645 0.131000 Uiso calc U . R 1.000000 . . C C31A 0.494(3) 0.9687(11) 0.2558(12) 0.056(6) Uani d U P D 0.74(3) A 1 H H31A 0.564417 0.999261 0.226500 0.067000 Uiso calc U P R 0.74(3) A 1 C C32A 0.447(3) 0.8894(13) 0.2134(13) 0.118(13) Uani d . P D 0.74(3) A 1 H H32A 0.416273 0.901702 0.162997 0.177000 Uiso calc U P R 0.74(3) A 1 H H32B 0.367586 0.860265 0.235488 0.177000 Uiso calc U P R 0.74(3) A 1 H H32C 0.527330 0.855887 0.214780 0.177000 Uiso calc U P R 0.74(3) A 1 C C33A 0.379(3) 1.0340(17) 0.2737(14) 0.089(8) Uani d U P . 0.74(3) A 1 H H33A 0.429416 1.080191 0.300954 0.134000 Uiso calc U P R 0.74(3) A 1 H H33B 0.331936 1.052700 0.228144 0.134000 Uiso calc U P R 0.74(3) A 1 H H33C 0.306507 1.007489 0.302473 0.134000 Uiso calc U P R 0.74(3) A 1 C C31' 0.447(4) 0.960(3) 0.279(2) 0.037(13) Uani d U P D 0.26(3) A 2 H H31' 0.456059 0.916895 0.242319 0.044000 Uiso calc U P R 0.26(3) A 2 C C32' 0.290(4) 0.982(5) 0.256(3) 0.08(2) Uani d U P D 0.26(3) A 2 H H32G 0.293981 1.029087 0.223945 0.123000 Uiso calc U P R 0.26(3) A 2 H H32H 0.244393 0.995635 0.299215 0.123000 Uiso calc U P R 0.26(3) A 2 H H32I 0.234490 0.936456 0.230395 0.123000 Uiso calc U P R 0.26(3) A 2 C C33' 0.549(16) 1.031(8) 0.252(9) 0.28(8) Uani d U P D 0.26(3) A 2 H H33G 0.498269 1.058343 0.211903 0.425000 Uiso calc U P R 0.26(3) A 2 H H33H 0.579117 1.069486 0.291654 0.425000 Uiso calc U P R 0.26(3) A 2 H H33I 0.633400 1.009439 0.234908 0.425000 Uiso calc U P R 0.26(3) A 2 Au Au1 0.64582(6) 0.50694(3) 0.74562(3) 0.04641(16) Uani d . . . 1.000000 . . H H1 0.721531 0.441046 0.706568 0.070000 Uiso d U . R 1.000000 . . N N3 0.9509(12) 0.5344(6) 0.8302(6) 0.048(3) Uani d . . . 1.000000 . . N N10 0.7759(12) 0.5614(6) 0.8940(6) 0.050(3) Uani d . . . 1.000000 . . N N19 0.4325(12) 0.5576(7) 0.6276(6) 0.050(3) Uani d . . . 1.000000 . . N N26 0.4183(12) 0.4237(6) 0.6282(6) 0.052(3) Uani d . . . 1.000000 . . C C2 0.8054(14) 0.5322(7) 0.8275(8) 0.049(3) Uani d . . . 1.000000 . . C C4 1.0171(15) 0.5671(7) 0.8960(8) 0.051(3) Uani d . . . 1.000000 . . C C5 1.1650(16) 0.5832(9) 0.9258(8) 0.063(4) Uani d . . . 1.000000 . . H H5 1.240713 0.571413 0.898556 0.075000 Uiso calc U . R 1.000000 . . C C6 1.1931(19) 0.6161(9) 0.9948(9) 0.071(5) Uani d . . . 1.000000 . . H H6 1.289146 0.627357 1.014943 0.085000 Uiso calc U . R 1.000000 . . C C7 1.078(2) 0.6336(9) 1.0368(9) 0.083(6) Uani d . . . 1.000000 . . H H7 1.100126 0.656209 1.083988 0.100000 Uiso calc U . R 1.000000 . . C C8 0.9303(19) 0.6177(8) 1.0088(8) 0.064(4) Uani d . . . 1.000000 . . H H8 0.854376 0.629532 1.035962 0.077000 Uiso calc U . R 1.000000 . . C C9 0.9057(16) 0.5832(7) 0.9384(7) 0.050(3) Uani d . . . 1.000000 . . C C11 0.6253(15) 0.5720(9) 0.9111(7) 0.054(3) Uani d . . . 1.000000 . . H H11C 0.627199 0.595898 0.960207 0.065000 Uiso calc U . R 1.000000 . . H H11D 0.568583 0.518824 0.910199 0.065000 Uiso calc U . R 1.000000 . . C C12 0.5569(14) 0.6272(8) 0.8550(8) 0.051(3) Uani d . . . 1.000000 . . C C13 0.4953(16) 0.6993(9) 0.8779(9) 0.065(4) Uani d . . . 1.000000 . . H H13 0.496578 0.711500 0.928017 0.078000 Uiso calc U . R 1.000000 . . C C14 0.4337(16) 0.7510(9) 0.8258(11) 0.069(4) Uani d . . . 1.000000 . . H H14 0.397083 0.798998 0.840710 0.083000 Uiso calc U . R 1.000000 . . C C15 0.4270(16) 0.7310(9) 0.7527(9) 0.063(4) Uani d . . . 1.000000 . . H H15 0.383094 0.765218 0.718166 0.076000 Uiso calc U . R 1.000000 . . C C16 0.4836(16) 0.6615(8) 0.7283(8) 0.054(4) Uani d . . . 1.000000 . . C C17 0.5498(14) 0.6093(8) 0.7801(7) 0.047(3) Uani d . . . 1.000000 . . C C18 0.4766(19) 0.6441(9) 0.6483(8) 0.069(4) Uani d . . . 1.000000 . . H H18C 0.408062 0.678380 0.622671 0.083000 Uiso calc U . R 1.000000 . . H H18D 0.571705 0.659558 0.631678 0.083000 Uiso calc U . R 1.000000 . . C C20 0.3313(16) 0.5299(9) 0.5675(8) 0.059(4) Uani d . . . 1.000000 . . C C21 0.2519(19) 0.5727(11) 0.5175(9) 0.078(5) Uani d . . . 1.000000 . . H H21 0.254342 0.629787 0.519834 0.093000 Uiso calc U . R 1.000000 . . C C22 0.166(2) 0.5265(13) 0.4620(10) 0.093(6) Uani d . . . 1.000000 . . H H22 0.113464 0.553535 0.424817 0.111000 Uiso calc U . R 1.000000 . . C C23 0.158(2) 0.4418(14) 0.4611(10) 0.101(7) Uani d . . . 1.000000 . . H H23 0.096681 0.412657 0.424382 0.121000 Uiso calc U . R 1.000000 . . C C24 0.2388(17) 0.3988(11) 0.5139(9) 0.074(5) Uani d . . . 1.000000 . . H H24 0.237172 0.341663 0.512396 0.089000 Uiso calc U . R 1.000000 . . C C25 0.3212(17) 0.4455(9) 0.5684(8) 0.063(4) Uani d . . . 1.000000 . . C C27 0.4832(15) 0.4926(8) 0.6615(7) 0.051(3) Uani d . . . 1.000000 . . C C28 1.0231(16) 0.5130(8) 0.7632(7) 0.053(3) Uani d U . . 1.000000 . . H H28 0.947858 0.488979 0.725700 0.064000 Uiso calc U . R 1.000000 . . C C29 1.101(2) 0.5878(12) 0.7310(10) 0.115(8) Uani d . . . 1.000000 . . H H29D 1.093565 0.582278 0.678134 0.173000 Uiso calc U . R 1.000000 . . H H29E 1.201921 0.592536 0.750071 0.173000 Uiso calc U . R 1.000000 . . H H29F 1.057281 0.636230 0.744304 0.173000 Uiso calc U . R 1.000000 . . C C30 1.136(2) 0.4480(11) 0.7822(10) 0.090(5) Uani d U . . 1.000000 . . H H30D 1.222273 0.462538 0.758084 0.135000 Uiso calc U . R 1.000000 . . H H30E 1.093634 0.394389 0.765436 0.135000 Uiso calc U . R 1.000000 . . H H30F 1.160520 0.447259 0.834739 0.135000 Uiso calc U . R 1.000000 . . C C31 0.4445(15) 0.3396(8) 0.6516(7) 0.053(3) Uani d . . . 1.000000 . . H H31 0.506860 0.343925 0.698498 0.063000 Uiso calc U . R 1.000000 . . C C32 0.3056(18) 0.2872(9) 0.6647(10) 0.081(5) Uani d . . . 1.000000 . . H H32F 0.329289 0.234438 0.683033 0.121000 Uiso calc U . R 1.000000 . . H H32D 0.244090 0.279966 0.619102 0.121000 Uiso calc U . R 1.000000 . . H H32E 0.255307 0.314127 0.700387 0.121000 Uiso calc U . R 1.000000 . . C C33 0.5269(18) 0.2986(9) 0.5953(10) 0.079(5) Uani d . . . 1.000000 . . H H33D 0.549288 0.245204 0.612596 0.119000 Uiso calc U . R 1.000000 . . H H33E 0.615689 0.331912 0.588790 0.119000 Uiso calc U . R 1.000000 . . H H33F 0.467525 0.292780 0.548897 0.119000 Uiso calc U . R 1.000000 . . B B1S 0.4453(12) 0.2982(7) 0.8856(6) 0.100(7) Uani d U . G 1.000000 . . F F2S 0.520(2) 0.3161(11) 0.8316(9) 0.259(10) Uani d U . G 1.000000 . . F F3S 0.3234(16) 0.2648(11) 0.8634(10) 0.253(10) Uani d U . G 1.000000 . . F F4S 0.5166(18) 0.2543(9) 0.9307(9) 0.205(7) Uani d U . G 1.000000 . . F F5S 0.4303(19) 0.3637(9) 0.9221(9) 0.221(8) Uani d U . G 1.000000 . . B B1R 0.9297(12) 0.2053(6) 0.3977(6) 0.120(9) Uani d U . G 1.000000 . . F F2R 0.9255(16) 0.1276(7) 0.4122(8) 0.171(6) Uani d U . G 1.000000 . . F F3R 0.8255(19) 0.2369(10) 0.4230(10) 0.255(10) Uani d U . G 1.000000 . . F F4R 1.0551(17) 0.2405(9) 0.4227(10) 0.237(9) Uani d U . G 1.000000 . . F F5R 0.923(2) 0.2159(10) 0.3266(7) 0.230(8) Uani d U . G 1.000000 . . 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 Au1A 0.0585(4) 0.0399(3) 0.0680(4) -0.0010(3) -0.0088(3) 0.0117(3) N3A 0.057(7) 0.037(6) 0.056(7) 0.006(5) -0.009(6) 0.010(5) N10A 0.081(9) 0.044(7) 0.061(7) 0.006(6) -0.006(7) 0.001(6) N19A 0.052(7) 0.037(6) 0.064(7) -0.003(5) -0.006(6) 0.012(5) N26A 0.046(8) 0.052(7) 0.089(9) 0.007(6) -0.016(7) 0.009(7) C2A 0.063(10) 0.049(8) 0.064(9) 0.006(7) -0.016(7) 0.009(7) C4A 0.073(11) 0.061(10) 0.048(8) 0.000(8) -0.014(8) 0.006(7) C5A 0.070(12) 0.078(12) 0.084(12) -0.004(9) 0.007(10) 0.016(10) C6A 0.081(14) 0.14(2) 0.086(14) -0.006(14) 0.026(11) 0.001(13) C7A 0.086(15) 0.128(19) 0.070(12) 0.003(14) 0.007(10) -0.016(13) C8A 0.103(15) 0.085(13) 0.067(11) 0.036(12) -0.007(10) -0.012(10) C9A 0.064(10) 0.061(10) 0.060(9) 0.011(8) -0.011(8) 0.007(8) C11A 0.136(17) 0.025(7) 0.078(11) 0.005(9) -0.003(11) 0.001(7) C12A 0.090(12) 0.030(7) 0.066(9) 0.002(7) -0.008(8) 0.007(6) C13A 0.118(17) 0.056(10) 0.091(13) -0.009(11) -0.018(12) -0.004(10) C14A 0.088(13) 0.036(8) 0.118(15) 0.017(8) -0.012(11) 0.003(9) C15A 0.063(10) 0.053(9) 0.093(12) -0.008(8) -0.021(9) 0.030(9) C16A 0.036(8) 0.045(8) 0.076(10) -0.001(6) -0.009(7) 0.008(7) C17A 0.054(9) 0.035(7) 0.061(8) -0.006(6) -0.011(7) 0.018(6) C18A 0.044(8) 0.061(9) 0.063(9) -0.004(7) -0.015(7) 0.018(7) C20A 0.059(10) 0.021(6) 0.084(10) -0.003(6) 0.013(8) -0.004(6) C21A 0.078(12) 0.035(8) 0.083(11) 0.003(7) 0.014(9) 0.000(7) C22A 0.124(14) 0.048(7) 0.102(12) -0.003(8) 0.044(10) -0.015(7) C23A 0.124(14) 0.048(7) 0.102(12) -0.003(8) 0.044(10) -0.015(7) C24A 0.065(12) 0.058(10) 0.123(16) 0.014(9) 0.010(11) -0.026(10) C25A 0.056(10) 0.029(7) 0.087(11) 0.000(6) 0.002(8) -0.001(7) C27A 0.073(11) 0.041(8) 0.076(10) 0.011(7) -0.022(8) -0.002(7) C28A 0.062(10) 0.046(8) 0.083(11) -0.005(7) -0.005(8) 0.008(7) C29A 0.079(13) 0.055(10) 0.158(19) -0.012(9) 0.003(12) -0.016(11) C30A 0.093(14) 0.065(11) 0.107(14) 0.025(10) 0.009(11) 0.029(10) C31A 0.052(7) 0.054(7) 0.060(7) 0.007(5) 0.003(5) 0.003(5) C32A 0.15(3) 0.10(2) 0.093(19) 0.062(19) -0.072(18) -0.036(15) C33A 0.085(11) 0.100(12) 0.089(11) 0.033(9) 0.018(8) -0.006(8) C31' 0.035(14) 0.037(14) 0.037(14) 0.001(5) 0.002(5) 0.002(5) C32' 0.09(2) 0.09(2) 0.07(2) 0.002(10) 0.021(10) -0.002(10) C33' 0.28(8) 0.28(8) 0.28(8) 0.026(9) 0.027(9) 0.004(5) Au1 0.0454(3) 0.0366(3) 0.0558(3) -0.0047(2) 0.0061(2) -0.0094(2) N3 0.044(7) 0.037(6) 0.061(7) -0.004(5) 0.001(5) -0.003(5) N10 0.053(7) 0.038(6) 0.056(7) -0.006(5) 0.007(5) -0.003(5) N19 0.057(7) 0.045(6) 0.045(6) -0.003(5) 0.001(5) -0.004(5) N26 0.047(7) 0.043(6) 0.063(7) -0.010(5) 0.002(6) -0.012(5) C2 0.043(8) 0.037(7) 0.070(9) 0.005(6) 0.021(7) 0.000(6) C4 0.051(9) 0.030(7) 0.067(9) -0.012(6) 0.002(7) 0.007(6) C5 0.048(9) 0.054(9) 0.078(10) -0.015(7) -0.015(7) 0.022(8) C6 0.065(11) 0.059(10) 0.081(12) -0.015(8) -0.023(9) 0.015(8) C7 0.128(17) 0.048(9) 0.061(10) -0.011(10) -0.036(11) 0.008(7) C8 0.089(12) 0.044(8) 0.055(9) -0.010(8) 0.002(8) 0.002(6) C9 0.059(9) 0.033(7) 0.053(8) -0.007(6) -0.007(7) 0.006(6) C11 0.050(9) 0.055(8) 0.058(8) -0.002(7) 0.015(7) -0.002(7) C12 0.036(7) 0.050(8) 0.069(9) -0.005(6) 0.024(7) -0.012(7) C13 0.056(10) 0.056(9) 0.081(10) -0.025(8) 0.025(8) -0.021(8) C14 0.044(9) 0.047(9) 0.117(14) 0.004(7) 0.019(9) -0.008(9) C15 0.052(9) 0.043(8) 0.093(12) 0.003(7) 0.002(8) -0.002(8) C16 0.055(9) 0.038(7) 0.069(9) -0.007(7) 0.008(7) -0.011(7) C17 0.037(7) 0.042(7) 0.057(8) -0.013(6) 0.002(6) 0.003(6) C18 0.082(12) 0.042(8) 0.080(11) -0.003(8) 0.000(9) 0.006(7) C20 0.054(9) 0.064(10) 0.059(9) 0.005(8) 0.001(7) 0.004(7) C21 0.087(13) 0.070(11) 0.072(11) 0.000(10) -0.008(9) 0.014(9) C22 0.085(14) 0.109(16) 0.076(12) -0.008(12) -0.020(10) 0.011(11) C23 0.119(18) 0.106(17) 0.071(12) -0.008(14) -0.013(12) -0.018(11) C24 0.055(10) 0.087(12) 0.073(11) -0.017(9) -0.006(8) -0.017(9) C25 0.061(10) 0.056(9) 0.068(10) -0.007(8) 0.003(8) -0.002(7) C27 0.051(8) 0.040(7) 0.059(8) -0.009(6) 0.010(7) -0.021(6) C28 0.055(5) 0.048(5) 0.061(5) 0.020(4) 0.015(4) -0.013(4) C29 0.15(2) 0.097(15) 0.096(14) -0.057(14) 0.067(14) -0.021(11) C30 0.091(9) 0.085(9) 0.097(9) 0.043(7) -0.005(7) 0.005(7) C31 0.056(9) 0.042(7) 0.056(8) -0.006(6) 0.000(7) -0.013(6) C32 0.087(13) 0.050(9) 0.103(13) -0.018(9) 0.021(10) -0.010(9) C33 0.065(11) 0.056(10) 0.120(14) -0.005(8) 0.035(10) -0.016(9) B1S 0.100(11) 0.104(11) 0.092(10) -0.002(9) -0.002(8) -0.011(8) F2S 0.261(17) 0.306(18) 0.213(15) -0.021(15) 0.093(14) 0.020(14) F3S 0.196(15) 0.228(16) 0.309(17) -0.049(13) -0.041(14) 0.022(14) F4S 0.230(15) 0.167(13) 0.196(13) -0.024(12) -0.055(12) 0.027(11) F5S 0.225(15) 0.221(15) 0.222(14) 0.053(13) 0.024(12) -0.080(12) B1R 0.124(13) 0.117(12) 0.119(12) 0.009(9) 0.015(9) 0.000(9) F2R 0.205(13) 0.093(9) 0.201(12) 0.021(9) -0.058(10) 0.022(9) F3R 0.261(17) 0.241(16) 0.285(17) 0.070(14) 0.094(14) 0.011(14) F4R 0.181(14) 0.177(13) 0.325(17) -0.019(11) -0.084(13) -0.022(13) F5R 0.295(17) 0.245(16) 0.157(12) 0.040(14) 0.043(13) 0.033(12) 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' 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 C27A Au1A C2A . . 176.0(6) ? C27A Au1A C17A . . 88.5(6) ? C2A Au1A C17A . . 87.6(6) ? C27A Au1A H1A . . 84.800000 ? C2A Au1A H1A . . 99.200000 ? C17A Au1A H1A . . 164.400000 ? C2A N3A C4A . . 109.6(12) ? C2A N3A C28A . . 122.9(13) ? C4A N3A C28A . . 127.5(12) ? C2A N10A C9A . . 110.3(12) ? C2A N10A C11A . . 124.6(14) ? C9A N10A C11A . . 125.0(13) ? C27A N19A C20A . . 108.7(13) ? C27A N19A C18A . . 124.6(13) ? C20A N19A C18A . . 126.4(12) ? C27A N26A C25A . . 109.2(12) ? C27A N26A C31' . . 138.(2) ? C25A N26A C31' . . 112.(2) ? C27A N26A C31A . . 113.4(15) ? C25A N26A C31A . . 137.2(15) ? C27A N26A C33' . . 94.(4) ? C25A N26A C33' . . 146.(5) ? C31' N26A C33' . . 52.(4) ? N10A C2A N3A . . 108.6(13) ? N10A C2A Au1A . . 120.8(11) ? N3A C2A Au1A . . 130.6(11) ? N3A C4A C5A . . 134.2(15) ? N3A C4A C9A . . 106.8(13) ? C5A C4A C9A . . 118.9(16) ? C6A C5A C4A . . 116.8(18) ? C6A C5A H5A . . 121.600000 ? C4A C5A H5A . . 121.600000 ? C5A C6A C7A . . 123.(2) ? C5A C6A H6A . . 118.300000 ? C7A C6A H6A . . 118.300000 ? C6A C7A C8A . . 121.4(19) ? C6A C7A H7A . . 119.300000 ? C8A C7A H7A . . 119.300000 ? C9A C8A C7A . . 117.8(18) ? C9A C8A H8A . . 121.100000 ? C7A C8A H8A . . 121.100000 ? C8A C9A N10A . . 133.6(16) ? C8A C9A C4A . . 121.7(17) ? N10A C9A C4A . . 104.7(14) ? N10A C11A C12A . . 112.2(12) ? N10A C11A H11A . . 109.200000 ? C12A C11A H11A . . 109.200000 ? N10A C11A H11B . . 109.200000 ? C12A C11A H11B . . 109.200000 ? H11A C11A H11B . . 107.900000 ? C17A C12A C13A . . 121.3(14) ? C17A C12A C11A . . 120.6(13) ? C13A C12A C11A . . 118.0(15) ? C14A C13A C12A . . 117.1(17) ? C14A C13A H13A . . 121.400000 ? C12A C13A H13A . . 121.400000 ? C15A C14A C13A . . 121.9(16) ? C15A C14A H14A . . 119.100000 ? C13A C14A H14A . . 119.100000 ? C14A C15A C16A . . 120.4(15) ? C14A C15A H15A . . 119.800000 ? C16A C15A H15A . . 119.800000 ? C15A C16A C17A . . 119.4(15) ? C15A C16A C18A . . 120.6(14) ? C17A C16A C18A . . 120.0(13) ? C12A C17A C16A . . 119.7(13) ? C12A C17A Au1A . . 120.5(10) ? C16A C17A Au1A . . 119.8(11) ? N19A C18A C16A . . 112.6(11) ? N19A C18A H18A . . 109.100000 ? C16A C18A H18A . . 109.100000 ? N19A C18A H18B . . 109.100000 ? C16A C18A H18B . . 109.100000 ? H18A C18A H18B . . 107.800000 ? N19A C20A C25A . . 106.4(13) ? N19A C20A C21A . . 132.9(15) ? C25A C20A C21A . . 120.7(15) ? C22A C21A C20A . . 117.9(17) ? C22A C21A H21A . . 121.000000 ? C20A C21A H21A . . 121.000000 ? C21A C22A C23A . . 120.7(19) ? C21A C22A H22A . . 119.700000 ? C23A C22A H22A . . 119.700000 ? C24A C23A C22A . . 122.(2) ? C24A C23A H23A . . 119.200000 ? C22A C23A H23A . . 119.200000 ? C23A C24A C25A . . 118.9(19) ? C23A C24A H24A . . 120.500000 ? C25A C24A H24A . . 120.500000 ? N26A C25A C20A . . 108.2(13) ? N26A C25A C24A . . 131.8(16) ? C20A C25A C24A . . 120.0(16) ? N26A C27A N19A . . 107.5(14) ? N26A C27A Au1A . . 133.6(11) ? N19A C27A Au1A . . 118.8(11) ? N3A C28A C29A . . 111.6(13) ? N3A C28A C30A . . 111.3(13) ? C29A C28A C30A . . 113.0(14) ? N3A C28A H28A . . 106.800000 ? C29A C28A H28A . . 106.800000 ? C30A C28A H28A . . 106.800000 ? C28A C29A H29A . . 109.500000 ? C28A C29A H29B . . 109.500000 ? H29A C29A H29B . . 109.500000 ? C28A C29A H29C . . 109.500000 ? H29A C29A H29C . . 109.500000 ? H29B C29A H29C . . 109.500000 ? C28A C30A H30A . . 109.500000 ? C28A C30A H30B . . 109.500000 ? H30A C30A H30B . . 109.500000 ? C28A C30A H30C . . 109.500000 ? H30A C30A H30C . . 109.500000 ? H30B C30A H30C . . 109.500000 ? C32A C31A N26A . . 110.8(15) ? C32A C31A C33A . . 122.(2) ? N26A C31A C33A . . 106.5(17) ? C32A C31A H31A . . 105.500000 ? N26A C31A H31A . . 105.500000 ? C33A C31A H31A . . 105.500000 ? C31A C32A H32A . . 109.500000 ? C31A C32A H32B . . 109.500000 ? H32A C32A H32B . . 109.500000 ? C31A C32A H32C . . 109.500000 ? H32A C32A H32C . . 109.500000 ? H32B C32A H32C . . 109.500000 ? C31A C33A H33A . . 109.500000 ? C31A C33A H33B . . 109.500000 ? H33A C33A H33B . . 109.500000 ? C31A C33A H33C . . 109.500000 ? H33A C33A H33C . . 109.500000 ? H33B C33A H33C . . 109.500000 ? N26A C31' C33' . . 80.(7) ? N26A C31' C32' . . 157.(5) ? C33' C31' C32' . . 105.(7) ? N26A C31' H31' . . 100.700000 ? C33' C31' H31' . . 100.700000 ? C32' C31' H31' . . 100.700000 ? C31' C32' H32G . . 109.500000 ? C31' C32' H32H . . 109.500000 ? H32G C32' H32H . . 109.500000 ? C31' C32' H32I . . 109.500000 ? H32G C32' H32I . . 109.500000 ? H32H C32' H32I . . 109.500000 ? C31' C33' N26A . . 49.(3) ? C31' C33' H33G . . 109.500000 ? N26A C33' H33G . . 158.200000 ? C31' C33' H33H . . 109.500000 ? N26A C33' H33H . . 82.300000 ? H33G C33' H33H . . 109.500000 ? C31' C33' H33I . . 109.500000 ? N26A C33' H33I . . 82.300000 ? H33G C33' H33I . . 109.500000 ? H33H C33' H33I . . 109.500000 ? C2 Au1 C27 . . 174.8(5) ? C2 Au1 C17 . . 88.0(5) ? C27 Au1 C17 . . 87.7(5) ? C2 Au1 H1 . . 96.300000 ? C27 Au1 H1 . . 87.400000 ? C17 Au1 H1 . . 168.900000 ? C2 N3 C4 . . 111.6(11) ? C2 N3 C28 . . 120.7(11) ? C4 N3 C28 . . 127.3(12) ? C2 N10 C9 . . 110.1(11) ? C2 N10 C11 . . 122.2(11) ? C9 N10 C11 . . 127.6(11) ? C27 N19 C20 . . 108.8(11) ? C27 N19 C18 . . 125.6(11) ? C20 N19 C18 . . 125.7(12) ? C27 N26 C25 . . 108.8(12) ? C27 N26 C31 . . 124.8(12) ? C25 N26 C31 . . 126.4(11) ? N3 C2 N10 . . 106.1(12) ? N3 C2 Au1 . . 132.6(10) ? N10 C2 Au1 . . 120.9(9) ? N3 C4 C9 . . 106.4(12) ? N3 C4 C5 . . 133.9(14) ? C9 C4 C5 . . 119.7(13) ? C6 C5 C4 . . 118.6(16) ? C6 C5 H5 . . 120.700000 ? C4 C5 H5 . . 120.700000 ? C5 C6 C7 . . 120.8(15) ? C5 C6 H6 . . 119.600000 ? C7 C6 H6 . . 119.600000 ? C8 C7 C6 . . 121.8(15) ? C8 C7 H7 . . 119.100000 ? C6 C7 H7 . . 119.100000 ? C9 C8 C7 . . 115.8(16) ? C9 C8 H8 . . 122.100000 ? C7 C8 H8 . . 122.100000 ? C8 C9 C4 . . 123.2(14) ? C8 C9 N10 . . 130.9(14) ? C4 C9 N10 . . 105.8(11) ? N10 C11 C12 . . 109.2(10) ? N10 C11 H11C . . 109.800000 ? C12 C11 H11C . . 109.800000 ? N10 C11 H11D . . 109.800000 ? C12 C11 H11D . . 109.800000 ? H11C C11 H11D . . 108.300000 ? C17 C12 C13 . . 118.6(14) ? C17 C12 C11 . . 121.0(12) ? C13 C12 C11 . . 120.4(13) ? C14 C13 C12 . . 120.3(14) ? C14 C13 H13 . . 119.800000 ? C12 C13 H13 . . 119.800000 ? C15 C14 C13 . . 119.5(14) ? C15 C14 H14 . . 120.200000 ? C13 C14 H14 . . 120.200000 ? C14 C15 C16 . . 122.0(15) ? C14 C15 H15 . . 119.000000 ? C16 C15 H15 . . 119.000000 ? C15 C16 C17 . . 119.4(14) ? C15 C16 C18 . . 119.6(15) ? C17 C16 C18 . . 121.0(13) ? C12 C17 C16 . . 120.2(13) ? C12 C17 Au1 . . 119.0(10) ? C16 C17 Au1 . . 120.8(10) ? N19 C18 C16 . . 114.2(12) ? N19 C18 H18C . . 108.700000 ? C16 C18 H18C . . 108.700000 ? N19 C18 H18D . . 108.700000 ? C16 C18 H18D . . 108.700000 ? H18C C18 H18D . . 107.600000 ? C21 C20 C25 . . 122.8(15) ? C21 C20 N19 . . 130.5(15) ? C25 C20 N19 . . 106.7(13) ? C20 C21 C22 . . 116.3(17) ? C20 C21 H21 . . 121.800000 ? C22 C21 H21 . . 121.800000 ? C23 C22 C21 . . 121.4(18) ? C23 C22 H22 . . 119.300000 ? C21 C22 H22 . . 119.300000 ? C22 C23 C24 . . 121.3(18) ? C22 C23 H23 . . 119.300000 ? C24 C23 H23 . . 119.300000 ? C25 C24 C23 . . 116.2(17) ? C25 C24 H24 . . 121.900000 ? C23 C24 H24 . . 121.900000 ? C20 C25 C24 . . 121.7(16) ? C20 C25 N26 . . 106.3(12) ? C24 C25 N26 . . 131.7(15) ? N19 C27 N26 . . 109.4(12) ? N19 C27 Au1 . . 120.8(8) ? N26 C27 Au1 . . 129.7(11) ? N3 C28 C29 . . 111.9(11) ? N3 C28 C30 . . 111.0(12) ? C29 C28 C30 . . 108.6(15) ? N3 C28 H28 . . 108.400000 ? C29 C28 H28 . . 108.400000 ? C30 C28 H28 . . 108.400000 ? C28 C29 H29D . . 109.500000 ? C28 C29 H29E . . 109.500000 ? H29D C29 H29E . . 109.500000 ? C28 C29 H29F . . 109.500000 ? H29D C29 H29F . . 109.500000 ? H29E C29 H29F . . 109.500000 ? C28 C30 H30D . . 109.500000 ? C28 C30 H30E . . 109.500000 ? H30D C30 H30E . . 109.500000 ? C28 C30 H30F . . 109.500000 ? H30D C30 H30F . . 109.500000 ? H30E C30 H30F . . 109.500000 ? N26 C31 C32 . . 112.9(12) ? N26 C31 C33 . . 110.0(12) ? C32 C31 C33 . . 110.8(11) ? N26 C31 H31 . . 107.700000 ? C32 C31 H31 . . 107.700000 ? C33 C31 H31 . . 107.700000 ? C31 C32 H32F . . 109.500000 ? C31 C32 H32D . . 109.500000 ? H32F C32 H32D . . 109.500000 ? C31 C32 H32E . . 109.500000 ? H32F C32 H32E . . 109.500000 ? H32D C32 H32E . . 109.500000 ? C31 C33 H33D . . 109.500000 ? C31 C33 H33E . . 109.500000 ? H33D C33 H33E . . 109.500000 ? C31 C33 H33F . . 109.500000 ? H33D C33 H33F . . 109.500000 ? H33E C33 H33F . . 109.500000 ? F3S B1S F4S . . 112.800000 ? F3S B1S F2S . . 110.700000 ? F4S B1S F2S . . 109.000000 ? F3S B1S F5S . . 109.200000 ? F4S B1S F5S . . 105.000000 ? F2S B1S F5S . . 109.900000 ? F3R B1R F4R . . 112.800000 ? F3R B1R F2R . . 110.800000 ? F4R B1R F2R . . 109.000000 ? F3R B1R F5R . . 109.200000 ? F4R B1R F5R . . 105.000000 ? F2R B1R F5R . . 109.900000 ? 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 Au1A C27A . 2.015(17) ? Au1A C2A . 2.017(16) ? Au1A C17A . 2.078(13) ? Au1A H1A . 1.542000 ? N3A C2A . 1.343(17) ? N3A C4A . 1.381(18) ? N3A C28A . 1.471(17) ? N10A C2A . 1.342(18) ? N10A C9A . 1.396(19) ? N10A C11A . 1.469(17) ? N19A C27A . 1.377(17) ? N19A C20A . 1.391(17) ? N19A C18A . 1.435(16) ? N26A C27A . 1.365(19) ? N26A C25A . 1.365(19) ? N26A C31' . 1.477(10) ? N26A C31A . 1.53(2) ? N26A C33' . 1.93(14) ? C4A C5A . 1.41(2) ? C4A C9A . 1.43(2) ? C5A C6A . 1.35(2) ? C5A H5A . 0.930000 ? C6A C7A . 1.36(3) ? C6A H6A . 0.930000 ? C7A C8A . 1.37(3) ? C7A H7A . 0.930000 ? C8A C9A . 1.35(2) ? C8A H8A . 0.930000 ? C11A C12A . 1.50(2) ? C11A H11A . 0.970000 ? C11A H11B . 0.970000 ? C12A C17A . 1.39(2) ? C12A C13A . 1.41(2) ? C13A C14A . 1.39(2) ? C13A H13A . 0.930000 ? C14A C15A . 1.38(2) ? C14A H14A . 0.930000 ? C15A C16A . 1.388(19) ? C15A H15A . 0.930000 ? C16A C17A . 1.396(18) ? C16A C18A . 1.500(19) ? C18A H18A . 0.970000 ? C18A H18B . 0.970000 ? C20A C25A . 1.39(2) ? C20A C21A . 1.40(2) ? C21A C22A . 1.37(2) ? C21A H21A . 0.930000 ? C22A C23A . 1.41(3) ? C22A H22A . 0.930000 ? C23A C24A . 1.33(2) ? C23A H23A . 0.930000 ? C24A C25A . 1.41(2) ? C24A H24A . 0.930000 ? C28A C29A . 1.50(2) ? C28A C30A . 1.51(2) ? C28A H28A . 0.980000 ? C29A H29A . 0.960000 ? C29A H29B . 0.960000 ? C29A H29C . 0.960000 ? C30A H30A . 0.960000 ? C30A H30B . 0.960000 ? C30A H30C . 0.960000 ? C31A C32A . 1.511(10) ? C31A C33A . 1.63(3) ? C31A H31A . 0.980000 ? C32A H32A . 0.960000 ? C32A H32B . 0.960000 ? C32A H32C . 0.960000 ? C33A H33A . 0.960000 ? C33A H33B . 0.960000 ? C33A H33C . 0.960000 ? C31' C33' . 1.544(10) ? C31' C32' . 1.553(10) ? C31' H31' . 0.980000 ? C32' H32G . 0.960000 ? C32' H32H . 0.960000 ? C32' H32I . 0.960000 ? C33' H33G . 0.960000 ? C33' H33H . 0.960000 ? C33' H33I . 0.960000 ? Au1 C2 . 2.006(14) ? Au1 C27 . 2.036(14) ? Au1 C17 . 2.083(13) ? Au1 H1 . 1.541800 ? N3 C2 . 1.339(16) ? N3 C4 . 1.372(16) ? N3 C28 . 1.498(16) ? N10 C2 . 1.359(15) ? N10 C9 . 1.397(16) ? N10 C11 . 1.481(16) ? N19 C27 . 1.327(17) ? N19 C20 . 1.413(17) ? N19 C18 . 1.469(16) ? N26 C27 . 1.339(14) ? N26 C25 . 1.410(18) ? N26 C31 . 1.470(17) ? C4 C9 . 1.388(19) ? C4 C5 . 1.424(18) ? C5 C6 . 1.35(2) ? C5 H5 . 0.930000 ? C6 C7 . 1.42(2) ? C6 H6 . 0.930000 ? C7 C8 . 1.41(2) ? C7 H7 . 0.930000 ? C8 C9 . 1.387(18) ? C8 H8 . 0.930000 ? C11 C12 . 1.496(19) ? C11 H11C . 0.970000 ? C11 H11D . 0.970000 ? C12 C17 . 1.386(17) ? C12 C13 . 1.429(19) ? C13 C14 . 1.39(2) ? C13 H13 . 0.930000 ? C14 C15 . 1.36(2) ? C14 H14 . 0.930000 ? C15 C16 . 1.380(19) ? C15 H15 . 0.930000 ? C16 C17 . 1.405(19) ? C16 C18 . 1.473(19) ? C18 H18C . 0.970000 ? C18 H18D . 0.970000 ? C20 C21 . 1.35(2) ? C20 C25 . 1.37(2) ? C21 C22 . 1.40(2) ? C21 H21 . 0.930000 ? C22 C23 . 1.38(3) ? C22 H22 . 0.930000 ? C23 C24 . 1.39(2) ? C23 H23 . 0.930000 ? C24 C25 . 1.373(19) ? C24 H24 . 0.930000 ? C28 C29 . 1.51(2) ? C28 C30 . 1.571(19) ? C28 H28 . 0.980000 ? C29 H29D . 0.960000 ? C29 H29E . 0.960000 ? C29 H29F . 0.960000 ? C30 H30D . 0.960000 ? C30 H30E . 0.960000 ? C30 H30F . 0.960000 ? C31 C32 . 1.516(19) ? C31 C33 . 1.522(18) ? C31 H31 . 0.980000 ? C32 H32F . 0.960000 ? C32 H32D . 0.960000 ? C32 H32E . 0.960000 ? C33 H33D . 0.960000 ? C33 H33E . 0.960000 ? C33 H33F . 0.960000 ? B1S F3S . 1.237(8) ? B1S F4S . 1.268(8) ? B1S F2S . 1.273(8) ? B1S F5S . 1.279(8) ? B1R F3R . 1.257(7) ? B1R F4R . 1.288(8) ? B1R F2R . 1.293(8) ? B1R F5R . 1.300(8) ? 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 C9A N10A C2A N3A . . . . -0.5(16) ? C11A N10A C2A N3A . . . . 177.7(13) ? C9A N10A C2A Au1A . . . . 179.7(9) ? C11A N10A C2A Au1A . . . . -2.(2) ? C4A N3A C2A N10A . . . . 0.3(16) ? C28A N3A C2A N10A . . . . -177.9(12) ? C4A N3A C2A Au1A . . . . -179.9(10) ? C28A N3A C2A Au1A . . . . 2.(2) ? C2A N3A C4A C5A . . . . 179.0(17) ? C28A N3A C4A C5A . . . . -3.(3) ? C2A N3A C4A C9A . . . . 0.0(16) ? C28A N3A C4A C9A . . . . 178.1(12) ? N3A C4A C5A C6A . . . . -179.9(17) ? C9A C4A C5A C6A . . . . -1.(2) ? C4A C5A C6A C7A . . . . 0.(3) ? C5A C6A C7A C8A . . . . 1.(3) ? C6A C7A C8A C9A . . . . -1.(3) ? C7A C8A C9A N10A . . . . -179.4(17) ? C7A C8A C9A C4A . . . . 0.(3) ? C2A N10A C9A C8A . . . . 179.8(17) ? C11A N10A C9A C8A . . . . 2.(3) ? C2A N10A C9A C4A . . . . 0.4(16) ? C11A N10A C9A C4A . . . . -177.7(14) ? N3A C4A C9A C8A . . . . -179.7(14) ? C5A C4A C9A C8A . . . . 1.(2) ? N3A C4A C9A N10A . . . . -0.2(15) ? C5A C4A C9A N10A . . . . -179.4(13) ? C2A N10A C11A C12A . . . . -49.(2) ? C9A N10A C11A C12A . . . . 128.8(16) ? N10A C11A C12A C17A . . . . 48.(2) ? N10A C11A C12A C13A . . . . -133.8(16) ? C17A C12A C13A C14A . . . . 1.(3) ? C11A C12A C13A C14A . . . . -177.1(16) ? C12A C13A C14A C15A . . . . -4.(3) ? C13A C14A C15A C16A . . . . 3.(3) ? C14A C15A C16A C17A . . . . 1.(2) ? C14A C15A C16A C18A . . . . 179.1(14) ? C13A C12A C17A C16A . . . . 2.(2) ? C11A C12A C17A C16A . . . . -179.1(14) ? C13A C12A C17A Au1A . . . . -177.0(12) ? C11A C12A C17A Au1A . . . . 1.(2) ? C15A C16A C17A C12A . . . . -4.(2) ? C18A C16A C17A C12A . . . . 178.1(13) ? C15A C16A C17A Au1A . . . . 175.9(10) ? C18A C16A C17A Au1A . . . . -2.5(17) ? C27A N19A C18A C16A . . . . -49.8(17) ? C20A N19A C18A C16A . . . . 122.9(13) ? C15A C16A C18A N19A . . . . -126.3(14) ? C17A C16A C18A N19A . . . . 52.1(17) ? C27A N19A C20A C25A . . . . -0.6(14) ? C18A N19A C20A C25A . . . . -174.3(12) ? C27A N19A C20A C21A . . . . 178.5(14) ? C18A N19A C20A C21A . . . . 5.(2) ? N19A C20A C21A C22A . . . . -179.7(13) ? C25A C20A C21A C22A . . . . -0.6(19) ? C20A C21A C22A C23A . . . . 0.(2) ? C21A C22A C23A C24A . . . . 0.(3) ? C22A C23A C24A C25A . . . . 1.(2) ? C27A N26A C25A C20A . . . . -2.0(15) ? C31' N26A C25A C20A . . . . 174.(2) ? C31A N26A C25A C20A . . . . 171.9(15) ? C33' N26A C25A C20A . . . . -133.(7) ? C27A N26A C25A C24A . . . . 178.8(14) ? C31' N26A C25A C24A . . . . -6.(3) ? C31A N26A C25A C24A . . . . -7.(3) ? C33' N26A C25A C24A . . . . 48.(7) ? N19A C20A C25A N26A . . . . 1.6(14) ? C21A C20A C25A N26A . . . . -177.7(12) ? N19A C20A C25A C24A . . . . -179.0(12) ? C21A C20A C25A C24A . . . . 1.6(19) ? C23A C24A C25A N26A . . . . 177.4(15) ? C23A C24A C25A C20A . . . . -2.(2) ? C25A N26A C27A N19A . . . . 1.6(15) ? C31' N26A C27A N19A . . . . -172.(3) ? C31A N26A C27A N19A . . . . -173.9(11) ? C33' N26A C27A N19A . . . . 157.(5) ? C25A N26A C27A Au1A . . . . 178.4(11) ? C31' N26A C27A Au1A . . . . 5.(4) ? C31A N26A C27A Au1A . . . . 2.9(19) ? C33' N26A C27A Au1A . . . . -26.(5) ? C20A N19A C27A N26A . . . . -0.6(14) ? C18A N19A C27A N26A . . . . 173.2(12) ? C20A N19A C27A Au1A . . . . -177.9(8) ? C18A N19A C27A Au1A . . . . -4.1(17) ? C2A N3A C28A C29A . . . . 120.0(16) ? C4A N3A C28A C29A . . . . -58.0(19) ? C2A N3A C28A C30A . . . . -112.8(15) ? C4A N3A C28A C30A . . . . 69.3(18) ? C27A N26A C31A C32A . . . . 93.(2) ? C25A N26A C31A C32A . . . . -81.(3) ? C27A N26A C31A C33A . . . . -132.4(17) ? C25A N26A C31A C33A . . . . 54.(2) ? C27A N26A C31' C33' . . . . -41.(8) ? C25A N26A C31' C33' . . . . 145.(7) ? C27A N26A C31' C32' . . . . -146.(10) ? C25A N26A C31' C32' . . . . 41.(12) ? C33' N26A C31' C32' . . . . -105.(13) ? C32' C31' C33' N26A . . . . 157.(5) ? C4 N3 C2 N10 . . . . -2.2(14) ? C28 N3 C2 N10 . . . . -174.9(10) ? C4 N3 C2 Au1 . . . . 170.8(10) ? C28 N3 C2 Au1 . . . . -1.9(18) ? C9 N10 C2 N3 . . . . 0.9(14) ? C11 N10 C2 N3 . . . . 177.1(11) ? C9 N10 C2 Au1 . . . . -173.1(8) ? C11 N10 C2 Au1 . . . . 3.2(16) ? C2 N3 C4 C9 . . . . 2.6(14) ? C28 N3 C4 C9 . . . . 174.7(11) ? C2 N3 C4 C5 . . . . -179.5(14) ? C28 N3 C4 C5 . . . . -7.(2) ? N3 C4 C5 C6 . . . . -179.4(14) ? C9 C4 C5 C6 . . . . -1.7(19) ? C4 C5 C6 C7 . . . . 0.(2) ? C5 C6 C7 C8 . . . . 0.(2) ? C6 C7 C8 C9 . . . . 1.(2) ? C7 C8 C9 C4 . . . . -2.(2) ? C7 C8 C9 N10 . . . . -178.6(13) ? N3 C4 C9 C8 . . . . -179.3(12) ? C5 C4 C9 C8 . . . . 2.5(19) ? N3 C4 C9 N10 . . . . -1.9(13) ? C5 C4 C9 N10 . . . . 179.9(11) ? C2 N10 C9 C8 . . . . 177.7(13) ? C11 N10 C9 C8 . . . . 2.(2) ? C2 N10 C9 C4 . . . . 0.6(14) ? C11 N10 C9 C4 . . . . -175.3(11) ? C2 N10 C11 C12 . . . . -56.7(15) ? C9 N10 C11 C12 . . . . 118.9(13) ? N10 C11 C12 C17 . . . . 55.3(16) ? N10 C11 C12 C13 . . . . -125.7(12) ? C17 C12 C13 C14 . . . . -1.8(19) ? C11 C12 C13 C14 . . . . 179.2(12) ? C12 C13 C14 C15 . . . . 3.(2) ? C13 C14 C15 C16 . . . . -2.(2) ? C14 C15 C16 C17 . . . . 0.(2) ? C14 C15 C16 C18 . . . . -178.4(14) ? C13 C12 C17 C16 . . . . 0.2(18) ? C11 C12 C17 C16 . . . . 179.2(12) ? C13 C12 C17 Au1 . . . . 177.8(9) ? C11 C12 C17 Au1 . . . . -3.2(16) ? C15 C16 C17 C12 . . . . 0.6(19) ? C18 C16 C17 C12 . . . . 179.2(12) ? C15 C16 C17 Au1 . . . . -176.9(10) ? C18 C16 C17 Au1 . . . . 1.7(18) ? C27 N19 C18 C16 . . . . -45.(2) ? C20 N19 C18 C16 . . . . 135.9(14) ? C15 C16 C18 N19 . . . . -136.4(14) ? C17 C16 C18 N19 . . . . 45.(2) ? C27 N19 C20 C21 . . . . 179.9(16) ? C18 N19 C20 C21 . . . . -1.(3) ? C27 N19 C20 C25 . . . . 1.5(16) ? C18 N19 C20 C25 . . . . -179.5(13) ? C25 C20 C21 C22 . . . . -5.(3) ? N19 C20 C21 C22 . . . . 176.8(16) ? C20 C21 C22 C23 . . . . 3.(3) ? C21 C22 C23 C24 . . . . -2.(3) ? C22 C23 C24 C25 . . . . 3.(3) ? C21 C20 C25 C24 . . . . 6.(3) ? N19 C20 C25 C24 . . . . -175.5(14) ? C21 C20 C25 N26 . . . . -179.5(15) ? N19 C20 C25 N26 . . . . -0.9(16) ? C23 C24 C25 C20 . . . . -5.(3) ? C23 C24 C25 N26 . . . . -177.6(17) ? C27 N26 C25 C20 . . . . 0.1(16) ? C31 N26 C25 C20 . . . . 179.4(12) ? C27 N26 C25 C24 . . . . 173.9(16) ? C31 N26 C25 C24 . . . . -7.(3) ? C20 N19 C27 N26 . . . . -1.4(15) ? C18 N19 C27 N26 . . . . 179.6(12) ? C20 N19 C27 Au1 . . . . 174.4(9) ? C18 N19 C27 Au1 . . . . -4.6(18) ? C25 N26 C27 N19 . . . . 0.8(15) ? C31 N26 C27 N19 . . . . -178.5(11) ? C25 N26 C27 Au1 . . . . -174.6(10) ? C31 N26 C27 Au1 . . . . 6.1(19) ? C2 N3 C28 C29 . . . . 108.9(16) ? C4 N3 C28 C29 . . . . -62.6(19) ? C2 N3 C28 C30 . . . . -129.6(14) ? C4 N3 C28 C30 . . . . 58.9(17) ? C27 N26 C31 C32 . . . . 125.7(14) ? C25 N26 C31 C32 . . . . -53.5(18) ? C27 N26 C31 C33 . . . . -110.1(15) ? C25 N26 C31 C33 . . . . 70.7(17) ?