#------------------------------------------------------------------------------ #$Date: 2024-12-06 18:41:39 +0200 (Fri, 06 Dec 2024) $ #$Revision: 296393 $ #$URL: file:///home/coder/svn-repositories/cod/cif/1/57/27/1572737.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_1572737 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 'C29 H32 Au N4, C2 H3 N, Cl' _chemical_formula_sum 'C31 H35 Au Cl N5 O0' _chemical_formula_weight 710.05 _space_group_crystal_system triclinic _space_group_IT_number 2 _space_group_name_Hall '-P 1' _space_group_name_H-M_alt 'P -1' _atom_sites_solution_hydrogens geom _audit_update_record ; 2024-02-20 deposited with the CCDC. 2024-10-02 downloaded from the CCDC. ; _cell_angle_alpha 82.772(3) _cell_angle_beta 84.032(3) _cell_angle_gamma 85.266(3) _cell_formula_units_Z 2 _cell_length_a 9.2394(4) _cell_length_b 13.0032(7) _cell_length_c 13.1246(7) _cell_measurement_reflns_used 9071 _cell_measurement_temperature 130.(2) _cell_measurement_theta_max 27.3903 _cell_measurement_theta_min 2.6359 _cell_volume 1551.95(14) _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 130.(2) _diffrn_detector_area_resol_mean 7.3910 _diffrn_measured_fraction_theta_full 0.994 _diffrn_measured_fraction_theta_max 0.994 _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 0.71076 _diffrn_reflns_av_R_equivalents 0.1149 _diffrn_reflns_av_unetI/netI 0.0597 _diffrn_reflns_limit_h_max 12 _diffrn_reflns_limit_h_min -12 _diffrn_reflns_limit_k_max 16 _diffrn_reflns_limit_k_min -16 _diffrn_reflns_limit_l_max 17 _diffrn_reflns_limit_l_min -17 _diffrn_reflns_number 56526 _diffrn_reflns_theta_full 25.24 _diffrn_reflns_theta_max 27.69 _diffrn_reflns_theta_min 3.14 _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 4.853 _exptl_absorpt_correction_T_max 0.79 _exptl_absorpt_correction_T_min 0.56 _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 1.519 _exptl_crystal_density_method 'not measured' _exptl_crystal_description prism _exptl_crystal_F_000 704 _exptl_crystal_size_max 0.130 _exptl_crystal_size_mid 0.120 _exptl_crystal_size_min 0.050 _refine_diff_density_max 8.413 _refine_diff_density_min -2.003 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.136 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 349 _refine_ls_number_reflns 7206 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.136 _refine_ls_R_factor_all 0.0826 _refine_ls_R_factor_gt 0.0634 _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^)+(0.0828P)^2^+14.8162P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.1574 _refine_ls_wR_factor_ref 0.1694 _reflns_Friedel_coverage 0.000 _reflns_number_gt 5973 _reflns_number_total 7206 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file d4sc02999b3.cif _cod_data_source_block NA1_7 _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 1572737 _shelx_res_file ; TITL NA1_7_0m_a.res in P-1 NA1_7_0m_a.res created by SHELXL-2019/1 at 13:40:49 on 25-Apr-2023 REM Old TITL Integration of NA1_7 REM SHELXT solution in P-1: R1 0.143, Rweak 0.017, Alpha 0.063 REM 0.000 for 0 systematic absences, Orientation as input REM Formula found by SHELXT: C32 Au Cl N5 O CELL 0.71076 9.2394 13.0032 13.1246 82.772 84.032 85.266 ZERR 2.000 0.0004 0.0007 0.0007 0.003 0.003 0.003 LATT 1 SFAC C H AU CL N O UNIT 62 70 2 2 10 0 OMIT 0 1 1 OMIT 1 1 0 OMIT -1 1 0 OMIT 1 0 1 OMIT 0 -1 1 OMIT 1 0 0 OMIT 1 1 2 OMIT 1 2 1 TEMP -143.150 SIZE 0.050 0.120 0.130 L.S. 10 BOND $h conf acta LIST 6 FMAP 2 PLAN 20 WGHT 0.082800 14.816200 FVAR 0.39309 AU1 3 0.710118 0.671761 0.712407 11.00000 0.01810 0.02491 = 0.02316 0.00875 0.00251 0.00214 N3 5 0.752363 0.488346 0.883495 11.00000 0.01718 0.02267 = 0.02791 0.00724 0.00194 -0.00114 N10 5 0.799527 0.639177 0.922421 11.00000 0.01945 0.02748 = 0.02123 0.00740 0.00109 0.00016 N19 5 0.486270 0.796890 0.599231 11.00000 0.01855 0.03076 = 0.02242 0.01115 0.00095 -0.00133 N26 5 0.684596 0.799203 0.495109 11.00000 0.01928 0.03181 = 0.01783 0.00754 0.00191 0.00063 C2 1 0.760038 0.590433 0.847623 11.00000 0.01365 0.02052 = 0.03032 0.00633 -0.00049 0.00204 C4 1 0.791112 0.473394 0.984719 11.00000 0.01333 0.03924 = 0.02536 0.00945 0.00335 0.00316 C5 1 0.803379 0.385112 1.056148 11.00000 0.02034 0.03002 = 0.04089 0.01600 0.00629 0.00412 AFIX 43 H5 2 0.782241 0.318744 1.040883 11.00000 -1.20000 AFIX 0 C6 1 0.848134 0.399275 1.150820 11.00000 0.02243 0.05766 = 0.03414 0.03168 0.00580 0.00877 AFIX 43 H6 2 0.860574 0.340479 1.200768 11.00000 -1.20000 AFIX 0 C7 1 0.875629 0.497188 1.175374 11.00000 0.01583 0.06680 = 0.02805 0.01256 -0.00262 0.00206 AFIX 43 H7 2 0.903955 0.503659 1.241687 11.00000 -1.20000 AFIX 0 C8 1 0.862174 0.583407 1.105080 11.00000 0.01946 0.04137 = 0.02595 0.00739 -0.00326 -0.00355 AFIX 43 H8 2 0.880846 0.649986 1.121216 11.00000 -1.20000 AFIX 0 C9 1 0.820140 0.570380 1.008927 11.00000 0.01288 0.03216 = 0.02248 0.00741 0.00156 0.00271 C11 1 0.793012 0.753483 0.917249 11.00000 0.02897 0.02098 = 0.02864 0.00402 0.00182 -0.00611 AFIX 23 H11A 2 0.866215 0.781955 0.862758 11.00000 -1.20000 H11B 2 0.814344 0.773965 0.983980 11.00000 -1.20000 AFIX 0 C12 1 0.641117 0.795500 0.893142 11.00000 0.02629 0.01899 = 0.02608 0.00674 0.00241 -0.00181 C13 1 0.555230 0.856907 0.957671 11.00000 0.04248 0.02175 = 0.03658 -0.00057 0.00746 -0.00125 AFIX 43 H13 2 0.593441 0.875473 1.016761 11.00000 -1.20000 AFIX 0 C14 1 0.414262 0.891730 0.937361 11.00000 0.03694 0.02783 = 0.04146 0.00659 0.01544 0.00175 AFIX 43 H14 2 0.357139 0.934430 0.982204 11.00000 -1.20000 AFIX 0 C15 1 0.356010 0.864882 0.852416 11.00000 0.02331 0.02276 = 0.03814 0.01382 0.01144 0.00507 AFIX 43 H15 2 0.258821 0.887720 0.838794 11.00000 -1.20000 AFIX 0 C16 1 0.443606 0.803230 0.786906 11.00000 0.02266 0.02137 = 0.02459 0.00974 0.00552 -0.00122 C17 1 0.585033 0.769427 0.806448 11.00000 0.02025 0.01314 = 0.02199 0.00571 0.00359 -0.00390 C18 1 0.385957 0.772789 0.692632 11.00000 0.01374 0.03745 = 0.02599 0.00964 0.00774 0.00362 AFIX 23 H18A 2 0.372098 0.697374 0.702842 11.00000 -1.20000 H18B 2 0.289759 0.810355 0.683157 11.00000 -1.20000 AFIX 0 C20 1 0.448785 0.855934 0.509779 11.00000 0.01700 0.02979 = 0.03334 0.00699 -0.00095 -0.00860 C21 1 0.316089 0.907370 0.483702 11.00000 0.02304 0.03390 = 0.03132 0.00584 -0.00543 -0.00504 AFIX 43 H21 2 0.230373 0.905586 0.530444 11.00000 -1.20000 AFIX 0 C22 1 0.317607 0.960575 0.386297 11.00000 0.02626 0.03681 = 0.04019 0.01394 -0.00670 -0.00194 AFIX 43 H22 2 0.231439 0.999343 0.366066 11.00000 -1.20000 AFIX 0 C23 1 0.442905 0.959334 0.315697 11.00000 0.03036 0.03670 = 0.02598 0.01646 -0.00468 -0.00933 AFIX 43 H23 2 0.437260 0.994179 0.247972 11.00000 -1.20000 AFIX 0 C24 1 0.574485 0.908875 0.341741 11.00000 0.02570 0.03542 = 0.02674 0.00887 -0.00296 -0.00318 AFIX 43 H24 2 0.659272 0.908863 0.294121 11.00000 -1.20000 AFIX 0 C25 1 0.575133 0.858373 0.441446 11.00000 0.02345 0.02776 = 0.02654 0.00590 -0.00336 -0.00226 C27 1 0.627426 0.761927 0.589823 11.00000 0.01927 0.02005 = 0.01953 0.00580 -0.00291 0.00313 C28 1 0.681827 0.416388 0.831657 11.00000 0.02392 0.02744 = 0.04308 -0.00118 0.00863 0.00085 AFIX 13 H28 2 0.666740 0.450760 0.760633 11.00000 -1.20000 AFIX 0 C29 1 0.531493 0.396184 0.887604 11.00000 0.02589 0.04657 = 0.05119 -0.00777 0.01294 -0.01199 AFIX 137 H29A 2 0.478496 0.356696 0.846510 11.00000 -1.50000 H29B 2 0.476616 0.462623 0.897051 11.00000 -1.50000 H29C 2 0.542997 0.356280 0.955114 11.00000 -1.50000 AFIX 0 C30 1 0.778802 0.315058 0.820315 11.00000 0.04376 0.03938 = 0.04908 -0.00126 0.01436 0.01066 AFIX 137 H30A 2 0.734194 0.272567 0.777183 11.00000 -1.50000 H30B 2 0.788048 0.276231 0.888603 11.00000 -1.50000 H30C 2 0.875663 0.332111 0.787967 11.00000 -1.50000 AFIX 0 C31 1 0.837943 0.780371 0.452576 11.00000 0.02256 0.03413 = 0.02752 0.00946 -0.00256 -0.00173 AFIX 13 H31 2 0.891124 0.740601 0.509281 11.00000 -1.20000 AFIX 0 C32 1 0.847541 0.712614 0.366673 11.00000 0.04239 0.04747 = 0.03511 0.00136 0.01033 0.00524 AFIX 137 H32A 2 0.948720 0.685184 0.352740 11.00000 -1.50000 H32B 2 0.815191 0.753806 0.304305 11.00000 -1.50000 H32C 2 0.784954 0.654794 0.387118 11.00000 -1.50000 AFIX 0 C33 1 0.912298 0.880811 0.420911 11.00000 0.02323 0.04521 = 0.03166 0.01524 0.00144 -0.00439 AFIX 137 H33A 2 1.013316 0.864935 0.393480 11.00000 -1.50000 H33B 2 0.911536 0.918548 0.481087 11.00000 -1.50000 H33C 2 0.860062 0.923819 0.367714 11.00000 -1.50000 AFIX 0 C34 1 0.843925 0.569985 0.624048 11.00000 0.04011 0.02995 = 0.02315 0.00270 0.00914 0.00823 AFIX 137 H34A 2 0.799646 0.564299 0.560479 11.00000 -1.50000 H34B 2 0.853934 0.501234 0.663929 11.00000 -1.50000 H34C 2 0.940406 0.597101 0.606653 11.00000 -1.50000 AFIX 0 CL1S 4 0.002473 0.825863 0.681020 11.00000 0.02184 0.03364 = 0.02857 0.00753 -0.00001 0.00131 N1M 5 0.114825 0.113709 0.885838 11.00000 0.06352 0.07288 = 0.04675 -0.02876 -0.00822 -0.00191 C2M 1 0.018475 0.070718 0.869035 11.00000 0.04206 0.03954 = 0.02750 0.00027 -0.00477 -0.00072 C3M 1 -0.099932 0.022064 0.839834 11.00000 0.06272 0.06078 = 0.03345 0.00193 0.00290 -0.02859 AFIX 137 H3MA 2 -0.135127 -0.028626 0.896823 11.00000 -1.20000 H3MB 2 -0.067623 -0.013500 0.779028 11.00000 -1.20000 H3MC 2 -0.178965 0.074658 0.823447 11.00000 -1.20000 AFIX 0 HKLF 4 REM NA1_7_0m_a.res in P-1 REM wR2 = 0.1694, GooF = S = 1.136, Restrained GooF = 1.136 for all data REM R1 = 0.0634 for 5973 Fo > 4sig(Fo) and 0.0826 for all 7206 data REM 349 parameters refined using 0 restraints END WGHT 0.0828 14.8172 REM Highest difference peak 8.413, deepest hole -2.003, 1-sigma level 0.260 Q1 1 0.7061 0.6272 0.6700 11.00000 0.05 8.41 Q2 1 0.5603 0.6896 0.5977 11.00000 0.05 2.90 Q3 1 0.6225 0.3814 0.5468 11.00000 0.05 2.73 Q4 1 -0.1108 0.0247 0.9004 11.00000 0.05 2.63 Q5 1 0.6744 0.7321 0.7572 11.00000 0.05 2.52 Q6 1 0.5344 0.3953 0.6020 11.00000 0.05 2.37 Q7 1 0.2533 0.6271 0.5272 11.00000 0.05 2.35 Q8 1 0.8801 0.6439 0.8084 11.00000 0.05 1.93 Q9 1 0.0010 0.8802 0.7224 11.00000 0.05 1.71 Q10 1 0.4347 0.5040 0.6277 11.00000 0.05 1.39 Q11 1 0.8112 0.6644 0.7971 11.00000 0.05 1.35 Q12 1 0.4643 0.6574 0.4395 11.00000 0.05 1.08 Q13 1 0.0000 0.0000 1.0000 10.50000 0.05 0.92 Q14 1 0.4106 0.7627 0.7609 11.00000 0.05 0.89 Q15 1 0.0155 0.7797 0.6228 11.00000 0.05 0.82 Q16 1 0.5865 0.7241 0.7721 11.00000 0.05 0.78 Q17 1 0.0060 -0.0760 0.7844 11.00000 0.05 0.77 Q18 1 0.3140 0.8604 0.4439 11.00000 0.05 0.75 Q19 1 0.8384 0.5116 0.9768 11.00000 0.05 0.73 Q20 1 0.7508 0.5165 0.5945 11.00000 0.05 0.72 ; _shelx_res_checksum 25168 _shelx_hkl_file ; -1 0 0 3.20 3.54 1 0 0 -6.54 3.14 1 0 0 -0.24 2.34 1 0 0 1.19 2.83 -2 0 0 2637.68 112.09 -2 0 0 2538.07 114.22 -2 0 0 2746.92 115.54 -2 0 0 2683.43 111.76 -2 0 0 2557.14 111.96 -2 0 0 2592.66 109.26 2 0 0 2686.85 112.46 2 0 0 2531.02 109.24 2 0 0 2555.69 114.83 2 0 0 2561.42 114.13 2 0 0 2828.45 113.58 2 0 0 2902.67 113.37 -3 0 0 328.34 29.25 -3 0 0 332.67 28.12 -3 0 0 299.18 32.65 -3 0 0 276.39 31.98 -3 0 0 312.96 25.49 3 0 0 312.29 33.19 3 0 0 279.74 32.76 3 0 0 394.99 33.07 3 0 0 336.80 25.54 3 0 0 301.29 28.53 -4 0 0 403.08 42.16 -4 0 0 430.36 37.32 -4 0 0 376.08 32.92 -4 0 0 453.31 42.95 -4 0 0 422.58 39.62 4 0 0 434.78 43.24 4 0 0 381.74 41.77 4 0 0 413.36 40.76 4 0 0 403.65 33.56 4 0 0 378.29 36.85 -5 0 0 609.81 44.21 -5 0 0 641.73 49.70 -5 0 0 586.15 49.68 -5 0 0 647.90 56.94 -5 0 0 703.62 57.88 5 0 0 629.53 51.24 5 0 0 637.63 45.03 5 0 0 568.57 54.37 5 0 0 604.39 56.44 5 0 0 603.32 53.23 -6 0 0 117.00 34.13 -6 0 0 34.32 23.60 -6 0 0 33.39 28.94 -6 0 0 83.73 33.08 -6 0 0 37.28 22.00 6 0 0 99.51 32.47 6 0 0 79.55 32.57 6 0 0 24.62 28.62 6 0 0 38.67 22.26 6 0 0 51.85 29.09 -7 0 0 1754.22 105.60 -7 0 0 1739.24 112.49 -7 0 0 1785.40 96.54 -7 0 0 1879.87 104.29 -7 0 0 1769.39 114.72 7 0 0 1728.16 114.08 7 0 0 1835.90 107.94 7 0 0 1853.84 112.93 7 0 0 1569.96 93.68 7 0 0 1674.72 109.36 -8 0 0 234.95 42.84 -8 0 0 203.72 53.62 -8 0 0 189.03 50.35 -8 0 0 188.58 47.73 -8 0 0 232.17 38.39 8 0 0 228.46 48.53 8 0 0 118.40 47.08 8 0 0 165.35 34.88 8 0 0 193.13 51.57 8 0 0 199.10 52.94 -9 0 0 163.31 37.41 -9 0 0 150.72 55.29 -9 0 0 79.96 43.08 -9 0 0 52.49 42.39 -9 0 0 93.47 38.95 9 0 0 73.61 49.34 9 0 0 94.54 53.63 9 0 0 246.85 62.42 9 0 0 98.22 35.71 9 0 0 161.33 51.65 -10 0 0 453.66 79.39 -10 0 0 560.33 61.30 -10 0 0 482.16 78.04 -10 0 0 457.20 66.10 -10 0 0 355.57 70.60 10 0 0 322.25 65.56 10 0 0 306.98 65.06 10 0 0 464.24 63.61 10 0 0 359.27 73.97 10 0 0 480.69 80.08 -11 0 0 -8.81 54.94 -11 0 0 142.63 53.36 -11 0 0 -5.57 47.08 -11 0 0 28.30 65.66 11 0 0 98.92 65.30 11 0 0 -5.24 54.76 11 0 0 79.05 47.91 11 0 0 144.59 69.51 11 0 0 19.43 43.84 11 -1 0 175.24 68.37 11 -1 0 195.37 59.98 11 -1 0 169.23 49.84 11 -1 0 194.15 70.96 11 -1 0 167.35 63.50 -11 1 0 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32.91 54.56 2 1 -16 115.17 63.76 2 1 -16 46.46 53.57 -2 -1 16 57.15 43.88 -2 -1 16 40.60 38.96 -2 -1 16 47.76 64.17 1 1 -16 419.33 65.58 1 1 -16 222.81 59.32 1 1 -16 209.79 75.49 -1 -1 16 177.59 41.71 -1 -1 16 381.31 87.84 -1 -1 16 258.38 47.35 0 1 -16 23.72 43.96 0 1 -16 29.32 47.19 0 1 -16 94.64 61.87 0 -1 16 48.38 36.61 0 -1 16 5.02 20.87 0 -1 16 -39.94 63.36 0 -1 16 -30.55 20.27 -1 1 -16 61.34 41.38 -1 1 -16 162.95 69.82 -1 1 -16 68.93 46.45 1 -1 16 124.98 70.17 1 -1 16 32.74 43.59 -2 1 -16 156.51 49.15 -2 1 -16 192.80 67.74 -2 1 -16 65.86 36.83 2 -1 16 199.19 55.78 -3 1 -16 117.87 37.38 -3 1 -16 78.18 49.24 -3 1 -16 76.60 64.23 -3 1 -16 138.70 43.99 3 -1 16 151.67 60.56 -4 1 -16 79.39 39.87 -4 1 -16 145.39 39.94 -4 1 -16 82.17 37.26 -4 1 -16 89.50 68.61 4 -1 16 54.13 62.49 2 0 -16 376.09 76.34 2 0 -16 225.15 69.38 2 0 -16 433.73 73.97 -2 0 16 347.76 61.89 -2 0 16 304.12 61.12 -2 0 16 291.52 83.17 1 0 -16 -0.38 48.14 1 0 -16 39.79 50.41 1 0 -16 -11.37 58.10 -1 0 16 -3.27 39.98 -1 0 16 -32.32 59.84 -1 0 16 12.06 40.35 0 0 -16 4.54 48.57 0 0 -16 102.43 52.38 0 0 -16 70.51 59.67 0 0 16 192.80 77.21 0 0 16 55.69 37.85 0 0 16 102.67 39.53 0 0 16 18.64 32.06 -1 0 -16 84.33 59.43 -1 0 -16 208.89 57.26 -1 0 -16 141.43 49.42 1 0 16 137.76 46.08 1 0 16 167.69 36.86 1 0 16 104.88 33.16 -2 0 -16 82.34 43.14 -2 0 -16 46.14 57.14 -2 0 -16 69.88 43.31 2 0 16 55.51 25.94 2 0 16 29.13 25.39 2 0 16 -5.66 40.90 -3 0 -16 97.59 69.92 -3 0 -16 206.48 45.27 -3 0 -16 187.67 47.91 -3 0 -16 206.98 47.41 3 0 16 153.64 27.47 3 0 16 155.15 26.76 3 0 16 80.61 53.42 -4 0 -16 43.53 32.98 -4 0 -16 -94.78 56.21 -4 0 -16 -41.85 38.49 -4 0 -16 17.89 33.08 4 0 16 -3.66 21.68 4 0 16 -13.32 50.48 4 0 16 -5.91 23.73 -5 0 -16 155.57 48.24 -5 0 -16 239.17 73.57 3 -1 -16 361.96 73.60 3 -1 -16 268.88 69.71 -3 1 16 364.32 92.73 2 -1 -16 96.48 54.48 2 -1 -16 -4.95 59.18 2 -1 -16 22.07 55.90 -2 1 16 96.24 49.16 -2 1 16 124.41 51.05 -2 1 16 79.25 68.90 1 -1 -16 191.56 61.51 1 -1 -16 198.50 57.36 1 -1 -16 234.23 76.04 -1 1 16 221.13 57.14 -1 1 16 231.12 82.75 -1 1 16 138.09 32.58 -1 1 16 232.04 57.05 0 -1 -16 54.32 52.99 0 -1 -16 22.52 57.88 0 -1 -16 151.57 61.76 0 1 16 131.67 68.07 0 1 16 76.70 49.71 0 1 16 108.74 39.90 0 1 16 121.04 47.44 -1 -1 -16 64.71 44.59 -1 -1 -16 38.98 61.89 -1 -1 -16 74.98 52.37 1 1 16 -7.26 37.90 1 1 16 44.31 40.28 1 1 16 -17.27 38.70 -2 -1 -16 100.31 65.78 -2 -1 -16 168.94 48.60 -2 -1 -16 210.66 56.45 2 1 16 177.90 46.10 2 1 16 146.47 43.22 2 1 16 162.02 55.30 -3 -1 -16 48.02 58.06 -3 -1 -16 -15.50 46.68 -3 -1 -16 53.06 39.14 3 1 16 33.02 37.80 3 1 16 46.96 35.73 3 1 16 21.80 49.91 -4 -1 -16 126.94 73.41 -4 -1 -16 140.24 35.30 -4 -1 -16 95.94 30.40 -4 -1 -16 101.59 49.31 4 1 16 122.51 39.76 4 1 16 29.93 58.52 4 1 16 141.22 40.24 -5 -1 -16 35.83 46.57 -5 -1 -16 -36.12 62.76 5 1 16 80.13 44.06 5 1 16 19.60 35.53 3 -2 -16 251.89 76.37 3 -2 -16 284.33 81.80 3 -2 -16 306.65 78.67 -3 2 16 236.63 78.70 2 -2 -16 166.46 68.66 2 -2 -16 -5.79 51.91 2 -2 -16 186.29 79.15 -2 2 16 63.21 51.14 -2 2 16 116.08 67.97 -2 2 16 -52.64 48.13 1 -2 -16 -11.38 55.32 1 -2 -16 57.09 56.65 1 -2 -16 160.73 63.75 -1 2 16 163.10 60.99 -1 2 16 -26.21 74.42 -1 2 16 78.30 31.07 -1 2 16 81.95 51.90 -1 2 16 210.74 75.87 0 -2 -16 -0.42 54.63 0 -2 -16 46.67 49.94 0 -2 -16 -66.05 53.24 0 2 16 -21.37 51.54 0 2 16 22.62 33.90 0 2 16 2.08 44.69 0 2 16 23.29 49.46 -1 -2 -16 281.26 77.17 -1 -2 -16 315.70 61.94 -1 -2 -16 323.29 65.33 1 2 16 239.66 54.83 1 2 16 278.17 65.60 1 2 16 358.77 61.92 -2 -2 -16 -30.19 48.88 -2 -2 -16 50.65 38.27 -2 -2 -16 -21.39 55.09 2 2 16 0.74 43.46 2 2 16 23.25 44.44 2 2 16 59.71 51.93 -3 -2 -16 70.69 52.98 -3 -2 -16 14.53 56.71 -3 -2 -16 126.73 39.69 3 2 16 42.77 42.87 3 2 16 39.48 43.80 3 2 16 66.35 57.35 -4 -2 -16 147.99 32.76 -4 -2 -16 178.81 33.88 -4 -2 -16 176.55 67.76 -4 -2 -16 115.88 55.63 4 2 16 130.02 47.03 4 2 16 168.20 68.93 4 2 16 80.25 48.35 -5 -2 -16 52.20 70.63 -5 -2 -16 -28.08 50.50 5 2 16 48.70 44.17 5 2 16 37.12 66.32 5 2 16 -60.44 45.45 3 -3 -16 128.69 74.22 -3 3 16 82.23 68.22 2 -3 -16 57.91 59.88 2 -3 -16 390.37 76.79 2 -3 -16 150.58 64.75 -2 3 16 264.05 64.81 -2 3 16 182.60 63.63 -2 3 16 231.63 77.48 1 -3 -16 -20.59 51.40 1 -3 -16 106.62 60.74 1 -3 -16 108.62 64.66 -1 3 16 -137.23 65.12 -1 3 16 -9.03 29.40 -1 3 16 12.74 46.93 -1 3 16 7.00 60.09 -1 3 16 -101.25 45.47 0 -3 -16 154.98 61.78 0 -3 -16 194.06 63.82 0 -3 -16 153.59 62.69 0 3 16 198.10 54.88 0 3 16 221.19 82.16 0 3 16 113.37 67.41 0 3 16 178.10 56.97 0 3 16 176.39 45.38 -1 -3 -16 13.80 42.31 -1 -3 -16 31.89 62.43 -1 -3 -16 27.54 56.83 1 3 16 -22.67 47.33 1 3 16 -124.39 53.43 1 3 16 3.31 39.57 1 3 16 24.67 46.80 -2 -3 -16 56.97 36.81 -2 -3 -16 104.10 64.42 -2 -3 -16 -58.55 52.72 2 3 16 66.38 54.12 2 3 16 43.54 48.34 2 3 16 70.09 51.07 -3 -3 -16 300.97 49.69 -3 -3 -16 304.95 67.00 -3 -3 -16 181.36 78.47 3 3 16 186.64 57.00 3 3 16 148.40 60.22 3 3 16 165.51 64.07 -4 -3 -16 -94.50 54.55 -4 -3 -16 52.61 55.52 -4 -3 -16 17.12 26.14 -4 -3 -16 18.93 28.07 4 3 16 39.56 50.50 4 3 16 21.92 57.43 4 3 16 -6.63 44.99 -5 -3 -16 162.72 69.64 -5 -3 -16 197.99 63.88 5 3 16 248.37 61.50 2 -4 -16 60.73 71.67 2 -4 -16 110.19 62.63 2 -4 -16 17.80 56.10 -2 4 16 -62.47 54.64 -2 4 16 41.87 56.62 -2 4 16 44.02 62.07 1 -4 -16 102.01 55.29 1 -4 -16 262.48 72.96 1 -4 -16 36.00 63.22 -1 4 16 50.25 56.22 -1 4 16 37.06 57.81 -1 4 16 26.37 70.32 -1 4 16 145.98 35.84 -1 4 16 81.52 64.37 0 -4 -16 153.99 58.19 0 -4 -16 147.60 70.38 0 -4 -16 177.98 72.45 0 4 16 127.33 61.18 0 4 16 102.09 62.76 0 4 16 95.64 76.03 0 4 16 114.18 44.35 -1 -4 -16 21.35 61.42 -1 -4 -16 66.67 68.09 -1 -4 -16 26.92 43.04 1 4 16 12.87 48.03 1 4 16 -17.32 38.23 1 4 16 -133.78 58.44 1 4 16 3.50 51.85 -2 -4 -16 277.55 48.25 -2 -4 -16 166.11 66.49 -2 -4 -16 134.68 65.42 2 4 16 179.19 61.82 2 4 16 71.44 60.33 2 4 16 113.93 55.30 -3 -4 -16 14.06 56.80 -3 -4 -16 13.34 35.83 -3 -4 -16 120.15 65.64 3 4 16 25.33 58.78 3 4 16 85.66 60.21 3 4 16 -16.83 53.13 -4 -4 -16 80.53 66.83 -4 -4 -16 150.42 32.73 -4 -4 -16 99.02 63.06 4 4 16 114.44 63.63 4 4 16 65.91 53.39 4 4 16 78.54 58.10 -5 -4 -16 10.53 63.65 -5 -4 -16 -32.67 64.14 -5 -4 -16 26.67 64.29 5 4 16 -70.24 53.39 2 -5 -16 28.45 62.90 2 -5 -16 83.95 63.14 2 -5 -16 74.98 67.93 -2 5 16 -1.94 58.46 -2 5 16 -38.76 68.15 -2 5 16 74.36 57.36 1 -5 -16 179.21 64.79 1 -5 -16 188.86 76.54 1 -5 -16 82.98 64.85 -1 5 16 145.61 40.26 -1 5 16 91.93 78.01 -1 5 16 139.00 64.17 -1 5 16 229.85 67.71 -1 5 16 285.11 78.93 0 -5 -16 -53.13 57.91 0 -5 -16 -16.59 61.70 0 -5 -16 27.73 48.29 0 5 16 -8.42 37.94 0 5 16 -98.47 55.06 0 5 16 6.62 65.49 0 5 16 0.23 50.52 -1 -5 -16 134.89 68.71 -1 -5 -16 196.28 48.33 -1 -5 -16 136.11 65.26 1 5 16 43.39 58.33 1 5 16 115.23 47.39 1 5 16 65.14 66.26 1 5 16 172.00 65.05 -2 -5 -16 81.85 65.07 -2 -5 -16 57.68 40.27 -2 -5 -16 33.66 58.21 2 5 16 76.01 52.70 2 5 16 -63.54 50.23 2 5 16 -0.98 55.28 2 5 16 34.95 61.07 -3 -5 -16 211.15 45.55 -3 -5 -16 106.53 72.85 -3 -5 -16 207.65 73.31 3 5 16 125.21 63.15 3 5 16 248.41 66.19 3 5 16 113.72 68.80 -4 -5 -16 -69.43 63.40 -4 -5 -16 98.97 65.50 -4 -5 -16 73.03 29.73 4 5 16 -37.11 57.58 4 5 16 -16.26 55.81 -5 -5 -16 -159.24 66.37 1 -6 -16 6.95 53.88 1 -6 -16 111.71 70.95 1 -6 -16 25.96 61.35 -1 6 16 -65.37 60.68 -1 6 16 26.80 36.40 -1 6 16 -51.98 55.44 -1 6 16 143.09 84.78 0 -6 -16 34.81 68.26 0 -6 -16 147.17 58.00 0 -6 -16 207.41 75.12 0 6 16 23.97 72.32 0 6 16 140.54 68.31 0 6 16 171.65 65.29 0 6 16 128.54 48.09 -1 -6 -16 135.68 70.55 -1 -6 -16 15.82 43.70 -1 -6 -16 123.92 68.51 1 6 16 80.08 59.84 1 6 16 209.04 69.50 1 6 16 51.78 54.73 1 6 16 -39.73 67.95 -2 -6 -16 32.68 66.39 -2 -6 -16 -69.41 59.51 -2 -6 -16 7.37 44.95 2 6 16 104.08 56.11 2 6 16 74.54 61.32 2 6 16 109.62 63.39 2 6 16 -33.10 55.25 -3 -6 -16 13.86 63.81 -3 -6 -16 27.07 37.93 -3 -6 -16 -65.59 58.07 3 6 16 37.50 62.42 3 6 16 10.46 68.30 3 6 16 -73.47 49.93 3 6 16 -4.55 56.80 -4 -6 -16 -118.40 58.91 -4 -6 -16 -14.14 28.79 -4 -6 -16 0.56 71.77 4 6 16 34.10 62.95 1 -7 -16 136.47 73.32 0 -7 -16 42.27 56.98 0 -7 -16 128.65 75.84 0 -7 -16 -25.62 63.65 0 7 16 60.19 47.93 0 7 16 80.58 82.19 0 7 16 42.23 57.34 0 7 16 144.32 69.66 -1 -7 -16 12.37 48.62 -1 -7 -16 34.19 70.94 -1 -7 -16 -76.13 62.21 1 7 16 89.00 68.65 1 7 16 6.98 48.66 1 7 16 -39.99 65.05 1 7 16 24.45 71.44 -2 -7 -16 197.09 56.07 -2 -7 -16 75.72 72.63 -2 -7 -16 330.51 88.83 2 7 16 126.99 68.32 2 7 16 195.50 80.40 2 7 16 142.46 64.01 2 7 16 29.03 59.42 -3 -7 -16 -67.64 63.53 -3 -7 -16 -91.49 68.15 -3 -7 -16 -32.25 38.53 3 7 16 -101.04 47.81 3 7 16 68.86 69.27 3 7 16 -14.73 62.53 0 -1 -17 -37.91 47.35 0 1 17 -86.18 57.41 -1 -1 -17 134.07 54.60 -1 -1 -17 178.88 59.52 -1 -1 -17 179.47 70.52 1 1 17 112.72 46.66 1 1 17 155.08 47.20 -2 -1 -17 5.44 47.93 -2 -1 -17 9.20 46.25 -2 -1 -17 42.28 65.08 0 -2 -17 72.14 61.92 0 -2 -17 64.46 53.66 0 2 17 64.03 66.67 -1 -2 -17 34.02 57.27 -1 -2 -17 -26.66 56.76 -1 -2 -17 50.90 48.51 1 2 17 21.56 46.02 1 2 17 -8.02 44.95 -2 -2 -17 72.94 66.19 -2 -2 -17 76.43 58.93 -2 -2 -17 129.85 49.07 2 2 17 128.34 51.15 2 2 17 -15.28 47.36 0 -3 -17 58.91 53.25 -1 -3 -17 81.78 50.89 -1 -3 -17 155.75 61.06 -1 -3 -17 -55.93 59.24 1 3 17 38.97 54.21 1 3 17 77.54 56.46 -2 -3 -17 52.94 60.16 -2 -3 -17 32.78 64.49 -2 -3 -17 119.46 48.43 -1 -4 -17 182.68 52.98 0 0 0 0.00 0.00 _exptl_absorpt_process_details ) SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D., J. Appl. Cryst. 48 (2015) 3-10 ) _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_max 0.7456 _exptl_absorpt_correction_T_min 0.5249 _exptl_special_details ) The following wavelength and cell were deduced by SADABS from the direction cosines etc. They are given here for emergency use only: CELL 0.71080 9.261 13.039 13.152 82.771 84.098 85.242 ) _computing_structure_solution 'SHELXT 2018/2 (Sheldrick, 2018)' ; _shelx_hkl_checksum 63933 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 Au1 0.71012(4) 0.67176(3) 0.71241(3) 0.02357(13) Uani d . . . 1 . . N N3 0.7524(8) 0.4883(6) 0.8835(6) 0.0238(16) Uani d . . . 1 . . N N10 0.7995(8) 0.6392(6) 0.9224(6) 0.0239(16) Uani d . . . 1 . . N N19 0.4863(8) 0.7969(6) 0.5992(6) 0.0254(16) Uani d . . . 1 . . N N26 0.6846(8) 0.7992(6) 0.4951(6) 0.0243(16) Uani d . . . 1 . . C C2 0.7600(9) 0.5904(7) 0.8476(7) 0.0226(18) Uani d . . . 1 . . C C4 0.7911(9) 0.4734(8) 0.9847(7) 0.028(2) Uani d . . . 1 . . C C5 0.8034(10) 0.3851(8) 1.0561(8) 0.033(2) Uani d . . . 1 . . H H5 0.782241 0.318744 1.040883 0.040000 Uiso calc U . R 1 . . C C6 0.8481(11) 0.3993(10) 1.1508(8) 0.043(3) Uani d . . . 1 . . H H6 0.860574 0.340479 1.200768 0.051000 Uiso calc U . R 1 . . C C7 0.8756(10) 0.4972(10) 1.1754(8) 0.039(3) Uani d . . . 1 . . H H7 0.903955 0.503659 1.241687 0.046000 Uiso calc U . R 1 . . C C8 0.8622(10) 0.5834(8) 1.1051(7) 0.030(2) Uani d . . . 1 . . H H8 0.880846 0.649986 1.121216 0.036000 Uiso calc U . R 1 . . C C9 0.8201(9) 0.5704(7) 1.0089(7) 0.0239(18) Uani d . . . 1 . . C C11 0.7930(10) 0.7535(7) 0.9172(8) 0.0269(19) Uani d . . . 1 . . H H11A 0.866215 0.781955 0.862758 0.032000 Uiso calc U . R 1 . . H H11B 0.814344 0.773965 0.983980 0.032000 Uiso calc U . R 1 . . C C12 0.6411(10) 0.7955(7) 0.8931(7) 0.0249(19) Uani d . . . 1 . . C C13 0.5552(12) 0.8569(8) 0.9577(9) 0.035(2) Uani d . . . 1 . . H H13 0.593441 0.875473 1.016761 0.042000 Uiso calc U . R 1 . . C C14 0.4143(12) 0.8917(8) 0.9374(9) 0.038(3) Uani d . . . 1 . . H H14 0.357139 0.934430 0.982204 0.045000 Uiso calc U . R 1 . . C C15 0.3560(10) 0.8649(7) 0.8524(8) 0.031(2) Uani d . . . 1 . . H H15 0.258821 0.887720 0.838794 0.037000 Uiso calc U . R 1 . . C C16 0.4436(10) 0.8032(7) 0.7869(7) 0.0245(19) Uani d . . . 1 . . C C17 0.5850(9) 0.7694(6) 0.8064(7) 0.0194(16) Uani d . . . 1 . . C C18 0.3860(9) 0.7728(8) 0.6926(7) 0.028(2) Uani d . . . 1 . . H H18A 0.372098 0.697374 0.702842 0.033000 Uiso calc U . R 1 . . H H18B 0.289759 0.810355 0.683157 0.033000 Uiso calc U . R 1 . . C C20 0.4488(10) 0.8559(7) 0.5098(8) 0.027(2) Uani d . . . 1 . . C C21 0.3161(10) 0.9074(8) 0.4837(8) 0.030(2) Uani d . . . 1 . . H H21 0.230373 0.905586 0.530444 0.036000 Uiso calc U . R 1 . . C C22 0.3176(11) 0.9606(8) 0.3863(8) 0.036(2) Uani d . . . 1 . . H H22 0.231439 0.999343 0.366066 0.043000 Uiso calc U . R 1 . . C C23 0.4429(11) 0.9593(8) 0.3157(8) 0.032(2) Uani d . . . 1 . . H H23 0.437260 0.994179 0.247972 0.039000 Uiso calc U . R 1 . . C C24 0.5745(11) 0.9089(8) 0.3417(8) 0.030(2) Uani d . . . 1 . . H H24 0.659272 0.908863 0.294121 0.036000 Uiso calc U . R 1 . . C C25 0.5751(10) 0.8584(7) 0.4414(7) 0.0266(19) Uani d . . . 1 . . C C27 0.6274(9) 0.7619(7) 0.5898(7) 0.0205(17) Uani d . . . 1 . . C C28 0.6818(10) 0.4164(8) 0.8317(9) 0.033(2) Uani d . . . 1 . . H H28 0.666740 0.450760 0.760633 0.039000 Uiso calc U . R 1 . . C C29 0.5315(11) 0.3962(10) 0.8876(10) 0.042(3) Uani d . . . 1 . . H H29A 0.478496 0.356696 0.846510 0.063000 Uiso calc U . R 1 . . H H29B 0.476616 0.462623 0.897051 0.063000 Uiso calc U . R 1 . . H H29C 0.542997 0.356280 0.955114 0.063000 Uiso calc U . R 1 . . C C30 0.7788(13) 0.3151(9) 0.8203(10) 0.047(3) Uani d . . . 1 . . H H30A 0.734194 0.272567 0.777183 0.070000 Uiso calc U . R 1 . . H H30B 0.788048 0.276231 0.888603 0.070000 Uiso calc U . R 1 . . H H30C 0.875663 0.332111 0.787967 0.070000 Uiso calc U . R 1 . . C C31 0.8379(10) 0.7804(8) 0.4526(8) 0.029(2) Uani d . . . 1 . . H H31 0.891124 0.740601 0.509281 0.035000 Uiso calc U . R 1 . . C C32 0.8475(13) 0.7126(10) 0.3667(9) 0.044(3) Uani d . . . 1 . . H H32A 0.948720 0.685184 0.352740 0.065000 Uiso calc U . R 1 . . H H32B 0.815191 0.753806 0.304305 0.065000 Uiso calc U . R 1 . . H H32C 0.784954 0.654794 0.387118 0.065000 Uiso calc U . R 1 . . C C33 0.9123(11) 0.8808(9) 0.4209(8) 0.035(2) Uani d . . . 1 . . H H33A 1.013316 0.864935 0.393480 0.053000 Uiso calc U . R 1 . . H H33B 0.911536 0.918548 0.481087 0.053000 Uiso calc U . R 1 . . H H33C 0.860062 0.923819 0.367714 0.053000 Uiso calc U . R 1 . . C C34 0.8439(12) 0.5700(8) 0.6240(7) 0.033(2) Uani d . . . 1 . . H H34A 0.799646 0.564299 0.560479 0.050000 Uiso calc U . R 1 . . H H34B 0.853934 0.501234 0.663929 0.050000 Uiso calc U . R 1 . . H H34C 0.940406 0.597101 0.606653 0.050000 Uiso calc U . R 1 . . Cl Cl1S 0.0025(2) 0.82586(19) 0.68102(18) 0.0293(5) Uani d . . . 1 . . N N1M 0.1148(14) 0.1137(10) 0.8858(9) 0.059(3) Uani d . . . 1 . . C C2M 0.0185(13) 0.0707(9) 0.8690(8) 0.037(2) Uani d . . . 1 . . C C3M -0.0999(16) 0.0221(11) 0.8398(9) 0.052(3) Uani d . . . 1 . . H H3MA -0.135127 -0.028626 0.896823 0.063000 Uiso calc U . R 1 . . H H3MB -0.067623 -0.013500 0.779028 0.063000 Uiso calc U . R 1 . . H H3MC -0.178965 0.074658 0.823447 0.063000 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 0.01810(17) 0.02491(19) 0.02316(19) 0.00214(12) 0.00251(11) 0.00875(12) N3 0.017(3) 0.023(4) 0.028(4) -0.001(3) 0.002(3) 0.007(3) N10 0.019(3) 0.027(4) 0.021(4) 0.000(3) 0.001(3) 0.007(3) N19 0.019(3) 0.031(4) 0.022(4) -0.001(3) 0.001(3) 0.011(3) N26 0.019(4) 0.032(4) 0.018(4) 0.001(3) 0.002(3) 0.008(3) C2 0.014(4) 0.021(4) 0.030(5) 0.002(3) 0.000(3) 0.006(4) C4 0.013(4) 0.039(5) 0.025(5) 0.003(4) 0.003(3) 0.009(4) C5 0.020(4) 0.030(5) 0.041(6) 0.004(4) 0.006(4) 0.016(4) C6 0.022(5) 0.058(7) 0.034(6) 0.009(5) 0.006(4) 0.032(5) C7 0.016(4) 0.067(8) 0.028(5) 0.002(4) -0.003(4) 0.013(5) C8 0.019(4) 0.041(6) 0.026(5) -0.004(4) -0.003(4) 0.007(4) C9 0.013(4) 0.032(5) 0.022(4) 0.003(3) 0.002(3) 0.007(4) C11 0.029(5) 0.021(4) 0.029(5) -0.006(4) 0.002(4) 0.004(4) C12 0.026(4) 0.019(4) 0.026(5) -0.002(3) 0.002(4) 0.007(3) C13 0.042(6) 0.022(5) 0.037(6) -0.001(4) 0.007(4) -0.001(4) C14 0.037(6) 0.028(5) 0.041(6) 0.002(4) 0.015(5) 0.007(4) C15 0.023(4) 0.023(4) 0.038(5) 0.005(4) 0.011(4) 0.014(4) C16 0.023(4) 0.021(4) 0.025(4) -0.001(3) 0.006(3) 0.010(4) C17 0.020(4) 0.013(4) 0.022(4) -0.004(3) 0.004(3) 0.006(3) C18 0.014(4) 0.037(5) 0.026(5) 0.004(3) 0.008(3) 0.010(4) C20 0.017(4) 0.030(5) 0.033(5) -0.009(3) -0.001(4) 0.007(4) C21 0.023(4) 0.034(5) 0.031(5) -0.005(4) -0.005(4) 0.006(4) C22 0.026(5) 0.037(6) 0.040(6) -0.002(4) -0.007(4) 0.014(5) C23 0.030(5) 0.037(5) 0.026(5) -0.009(4) -0.005(4) 0.016(4) C24 0.026(5) 0.035(5) 0.027(5) -0.003(4) -0.003(4) 0.009(4) C25 0.023(4) 0.028(5) 0.027(5) -0.002(4) -0.003(4) 0.006(4) C27 0.019(4) 0.020(4) 0.020(4) 0.003(3) -0.003(3) 0.006(3) C28 0.024(5) 0.027(5) 0.043(6) 0.001(4) 0.009(4) -0.001(4) C29 0.026(5) 0.047(6) 0.051(7) -0.012(5) 0.013(5) -0.008(5) C30 0.044(7) 0.039(6) 0.049(7) 0.011(5) 0.014(5) -0.001(5) C31 0.023(4) 0.034(5) 0.028(5) -0.002(4) -0.003(4) 0.009(4) C32 0.042(6) 0.047(7) 0.035(6) 0.005(5) 0.010(5) 0.001(5) C33 0.023(5) 0.045(6) 0.032(5) -0.004(4) 0.001(4) 0.015(5) C34 0.040(6) 0.030(5) 0.023(5) 0.008(4) 0.009(4) 0.003(4) Cl1S 0.0218(10) 0.0336(12) 0.0286(11) 0.0013(9) 0.0000(8) 0.0075(9) N1M 0.064(8) 0.073(8) 0.047(6) -0.002(6) -0.008(6) -0.029(6) C2M 0.042(6) 0.040(6) 0.028(5) -0.001(5) -0.005(4) 0.000(4) C3M 0.063(8) 0.061(8) 0.033(6) -0.029(7) 0.003(6) 0.002(6) 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' Cl Cl 0.1484 0.1585 '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' O O 0.0106 0.0060 '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 C2 Au1 C27 . . 170.2(3) ? C2 Au1 C17 . . 84.2(3) ? C27 Au1 C17 . . 87.1(3) ? C2 Au1 C34 . . 92.9(4) ? C27 Au1 C34 . . 95.9(4) ? C17 Au1 C34 . . 176.8(4) ? C2 N3 C4 . . 108.3(8) ? C2 N3 C28 . . 123.0(8) ? C4 N3 C28 . . 127.1(8) ? C2 N10 C9 . . 110.6(8) ? C2 N10 C11 . . 122.9(7) ? C9 N10 C11 . . 125.6(8) ? C27 N19 C20 . . 110.9(7) ? C27 N19 C18 . . 123.8(7) ? C20 N19 C18 . . 125.3(7) ? C27 N26 C25 . . 109.5(7) ? C27 N26 C31 . . 125.6(7) ? C25 N26 C31 . . 124.9(7) ? N10 C2 N3 . . 108.2(8) ? N10 C2 Au1 . . 120.3(6) ? N3 C2 Au1 . . 131.3(7) ? C9 C4 C5 . . 121.1(10) ? C9 C4 N3 . . 106.7(8) ? C5 C4 N3 . . 132.3(10) ? C6 C5 C4 . . 116.4(10) ? C6 C5 H5 . . 121.800000 ? C4 C5 H5 . . 121.800000 ? C5 C6 C7 . . 122.4(9) ? C5 C6 H6 . . 118.800000 ? C7 C6 H6 . . 118.800000 ? C8 C7 C6 . . 120.8(10) ? C8 C7 H7 . . 119.600000 ? C6 C7 H7 . . 119.600000 ? C7 C8 C9 . . 117.7(10) ? C7 C8 H8 . . 121.200000 ? C9 C8 H8 . . 121.200000 ? N10 C9 C4 . . 106.2(8) ? N10 C9 C8 . . 132.1(9) ? C4 C9 C8 . . 121.7(9) ? N10 C11 C12 . . 108.0(7) ? N10 C11 H11A . . 110.100000 ? C12 C11 H11A . . 110.100000 ? N10 C11 H11B . . 110.100000 ? C12 C11 H11B . . 110.100000 ? H11A C11 H11B . . 108.400000 ? C13 C12 C17 . . 119.2(9) ? C13 C12 C11 . . 121.2(9) ? C17 C12 C11 . . 119.6(8) ? C12 C13 C14 . . 120.9(11) ? C12 C13 H13 . . 119.600000 ? C14 C13 H13 . . 119.600000 ? C15 C14 C13 . . 120.5(10) ? C15 C14 H14 . . 119.700000 ? C13 C14 H14 . . 119.700000 ? C14 C15 C16 . . 118.4(9) ? C14 C15 H15 . . 120.800000 ? C16 C15 H15 . . 120.800000 ? C17 C16 C15 . . 121.1(9) ? C17 C16 C18 . . 118.4(8) ? C15 C16 C18 . . 120.5(8) ? C16 C17 C12 . . 119.8(8) ? C16 C17 Au1 . . 120.6(7) ? C12 C17 Au1 . . 119.5(6) ? N19 C18 C16 . . 111.6(8) ? N19 C18 H18A . . 109.300000 ? C16 C18 H18A . . 109.300000 ? N19 C18 H18B . . 109.300000 ? C16 C18 H18B . . 109.300000 ? H18A C18 H18B . . 108.000000 ? N19 C20 C25 . . 106.4(8) ? N19 C20 C21 . . 131.2(9) ? C25 C20 C21 . . 122.3(9) ? C22 C21 C20 . . 115.8(9) ? C22 C21 H21 . . 122.100000 ? C20 C21 H21 . . 122.100000 ? C21 C22 C23 . . 122.0(9) ? C21 C22 H22 . . 119.000000 ? C23 C22 H22 . . 119.000000 ? C24 C23 C22 . . 122.1(9) ? C24 C23 H23 . . 118.900000 ? C22 C23 H23 . . 118.900000 ? C23 C24 C25 . . 116.1(9) ? C23 C24 H24 . . 121.900000 ? C25 C24 H24 . . 121.900000 ? C24 C25 C20 . . 121.5(9) ? C24 C25 N26 . . 132.7(9) ? C20 C25 N26 . . 105.7(8) ? N19 C27 N26 . . 107.5(7) ? N19 C27 Au1 . . 118.5(6) ? N26 C27 Au1 . . 134.0(6) ? N3 C28 C29 . . 109.9(9) ? N3 C28 C30 . . 111.6(9) ? C29 C28 C30 . . 112.5(9) ? N3 C28 H28 . . 107.500000 ? C29 C28 H28 . . 107.500000 ? C30 C28 H28 . . 107.500000 ? C28 C29 H29A . . 109.500000 ? C28 C29 H29B . . 109.500000 ? H29A C29 H29B . . 109.500000 ? C28 C29 H29C . . 109.500000 ? H29A C29 H29C . . 109.500000 ? H29B C29 H29C . . 109.500000 ? C28 C30 H30A . . 109.500000 ? C28 C30 H30B . . 109.500000 ? H30A C30 H30B . . 109.500000 ? C28 C30 H30C . . 109.500000 ? H30A C30 H30C . . 109.500000 ? H30B C30 H30C . . 109.500000 ? N26 C31 C32 . . 110.8(8) ? N26 C31 C33 . . 112.1(8) ? C32 C31 C33 . . 112.8(9) ? N26 C31 H31 . . 106.900000 ? C32 C31 H31 . . 106.900000 ? C33 C31 H31 . . 106.900000 ? C31 C32 H32A . . 109.500000 ? C31 C32 H32B . . 109.500000 ? H32A C32 H32B . . 109.500000 ? C31 C32 H32C . . 109.500000 ? H32A C32 H32C . . 109.500000 ? H32B C32 H32C . . 109.500000 ? C31 C33 H33A . . 109.500000 ? C31 C33 H33B . . 109.500000 ? H33A C33 H33B . . 109.500000 ? C31 C33 H33C . . 109.500000 ? H33A C33 H33C . . 109.500000 ? H33B C33 H33C . . 109.500000 ? Au1 C34 H34A . . 109.500000 ? Au1 C34 H34B . . 109.500000 ? H34A C34 H34B . . 109.500000 ? Au1 C34 H34C . . 109.500000 ? H34A C34 H34C . . 109.500000 ? H34B C34 H34C . . 109.500000 ? N1M C2M C3M . . 175.2(13) ? C2M C3M H3MA . . 109.500000 ? C2M C3M H3MB . . 109.500000 ? H3MA C3M H3MB . . 109.500000 ? C2M C3M H3MC . . 109.500000 ? H3MA C3M H3MC . . 109.500000 ? H3MB C3M H3MC . . 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 C2 . 2.024(9) ? Au1 C27 . 2.044(8) ? Au1 C17 . 2.080(9) ? Au1 C34 . 2.108(9) ? N3 C2 . 1.357(11) ? N3 C4 . 1.398(12) ? N3 C28 . 1.455(13) ? N10 C2 . 1.330(13) ? N10 C9 . 1.374(11) ? N10 C11 . 1.476(12) ? N19 C27 . 1.344(11) ? N19 C20 . 1.379(12) ? N19 C18 . 1.475(11) ? N26 C27 . 1.347(11) ? N26 C25 . 1.412(11) ? N26 C31 . 1.480(12) ? C4 C9 . 1.392(14) ? C4 C5 . 1.393(13) ? C5 C6 . 1.388(17) ? C5 H5 . 0.950000 ? C6 C7 . 1.401(18) ? C6 H6 . 0.950000 ? C7 C8 . 1.365(14) ? C7 H7 . 0.950000 ? C8 C9 . 1.392(14) ? C8 H8 . 0.950000 ? C11 C12 . 1.513(13) ? C11 H11A . 0.990000 ? C11 H11B . 0.990000 ? C12 C13 . 1.382(14) ? C12 C17 . 1.388(13) ? C13 C14 . 1.385(16) ? C13 H13 . 0.950000 ? C14 C15 . 1.381(17) ? C14 H14 . 0.950000 ? C15 C16 . 1.400(13) ? C15 H15 . 0.950000 ? C16 C17 . 1.383(12) ? C16 C18 . 1.505(14) ? C18 H18A . 0.990000 ? C18 H18B . 0.990000 ? C20 C25 . 1.396(13) ? C20 C21 . 1.401(13) ? C21 C22 . 1.374(14) ? C21 H21 . 0.950000 ? C22 C23 . 1.406(15) ? C22 H22 . 0.950000 ? C23 C24 . 1.387(14) ? C23 H23 . 0.950000 ? C24 C25 . 1.389(13) ? C24 H24 . 0.950000 ? C28 C29 . 1.529(13) ? C28 C30 . 1.545(14) ? C28 H28 . 1.000000 ? C29 H29A . 0.980000 ? C29 H29B . 0.980000 ? C29 H29C . 0.980000 ? C30 H30A . 0.980000 ? C30 H30B . 0.980000 ? C30 H30C . 0.980000 ? C31 C32 . 1.507(16) ? C31 C33 . 1.517(14) ? C31 H31 . 1.000000 ? C32 H32A . 0.980000 ? C32 H32B . 0.980000 ? C32 H32C . 0.980000 ? C33 H33A . 0.980000 ? C33 H33B . 0.980000 ? C33 H33C . 0.980000 ? C34 H34A . 0.980000 ? C34 H34B . 0.980000 ? C34 H34C . 0.980000 ? N1M C2M . 1.144(16) ? C2M C3M . 1.416(17) ? C3M H3MA . 0.980000 ? C3M H3MB . 0.980000 ? C3M H3MC . 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 C9 N10 C2 N3 . . . . 0.6(10) ? C11 N10 C2 N3 . . . . -168.6(7) ? C9 N10 C2 Au1 . . . . 176.5(6) ? C11 N10 C2 Au1 . . . . 7.3(11) ? C4 N3 C2 N10 . . . . -0.9(9) ? C28 N3 C2 N10 . . . . 165.8(8) ? C4 N3 C2 Au1 . . . . -176.3(6) ? C28 N3 C2 Au1 . . . . -9.5(13) ? C2 N3 C4 C9 . . . . 0.9(9) ? C28 N3 C4 C9 . . . . -165.2(8) ? C2 N3 C4 C5 . . . . -179.0(9) ? C28 N3 C4 C5 . . . . 14.9(15) ? C9 C4 C5 C6 . . . . -1.1(13) ? N3 C4 C5 C6 . . . . 178.8(9) ? C4 C5 C6 C7 . . . . 1.9(14) ? C5 C6 C7 C8 . . . . -1.4(15) ? C6 C7 C8 C9 . . . . 0.1(14) ? C2 N10 C9 C4 . . . . 0.0(10) ? C11 N10 C9 C4 . . . . 168.8(8) ? C2 N10 C9 C8 . . . . 179.4(9) ? C11 N10 C9 C8 . . . . -11.7(15) ? C5 C4 C9 N10 . . . . 179.4(8) ? N3 C4 C9 N10 . . . . -0.5(9) ? C5 C4 C9 C8 . . . . -0.1(13) ? N3 C4 C9 C8 . . . . 179.9(8) ? C7 C8 C9 N10 . . . . -178.7(9) ? C7 C8 C9 C4 . . . . 0.6(13) ? C2 N10 C11 C12 . . . . 52.2(11) ? C9 N10 C11 C12 . . . . -115.3(9) ? N10 C11 C12 C13 . . . . 122.9(9) ? N10 C11 C12 C17 . . . . -55.1(10) ? C17 C12 C13 C14 . . . . 0.6(14) ? C11 C12 C13 C14 . . . . -177.4(9) ? C12 C13 C14 C15 . . . . 0.6(15) ? C13 C14 C15 C16 . . . . -1.0(14) ? C14 C15 C16 C17 . . . . 0.2(13) ? C14 C15 C16 C18 . . . . -179.3(8) ? C15 C16 C17 C12 . . . . 0.9(12) ? C18 C16 C17 C12 . . . . -179.5(8) ? C15 C16 C17 Au1 . . . . 176.9(6) ? C18 C16 C17 Au1 . . . . -3.6(10) ? C13 C12 C17 C16 . . . . -1.3(13) ? C11 C12 C17 C16 . . . . 176.7(8) ? C13 C12 C17 Au1 . . . . -177.3(7) ? C11 C12 C17 Au1 . . . . 0.7(11) ? C27 N19 C18 C16 . . . . 55.6(12) ? C20 N19 C18 C16 . . . . -125.7(10) ? C17 C16 C18 N19 . . . . -51.0(11) ? C15 C16 C18 N19 . . . . 128.6(8) ? C27 N19 C20 C25 . . . . -0.7(11) ? C18 N19 C20 C25 . . . . -179.5(9) ? C27 N19 C20 C21 . . . . 179.8(10) ? C18 N19 C20 C21 . . . . 0.9(17) ? N19 C20 C21 C22 . . . . 179.6(11) ? C25 C20 C21 C22 . . . . 0.1(15) ? C20 C21 C22 C23 . . . . 2.8(16) ? C21 C22 C23 C24 . . . . -3.4(18) ? C22 C23 C24 C25 . . . . 0.8(16) ? C23 C24 C25 C20 . . . . 2.1(15) ? C23 C24 C25 N26 . . . . 179.3(10) ? N19 C20 C25 C24 . . . . 177.8(9) ? C21 C20 C25 C24 . . . . -2.6(16) ? N19 C20 C25 N26 . . . . -0.1(11) ? C21 C20 C25 N26 . . . . 179.5(9) ? C27 N26 C25 C24 . . . . -176.7(11) ? C31 N26 C25 C24 . . . . 2.6(17) ? C27 N26 C25 C20 . . . . 0.8(11) ? C31 N26 C25 C20 . . . . -179.9(9) ? C20 N19 C27 N26 . . . . 1.2(11) ? C18 N19 C27 N26 . . . . -179.9(9) ? C20 N19 C27 Au1 . . . . -179.9(6) ? C18 N19 C27 Au1 . . . . -1.0(12) ? C25 N26 C27 N19 . . . . -1.2(11) ? C31 N26 C27 N19 . . . . 179.5(9) ? C25 N26 C27 Au1 . . . . -180.0(7) ? C31 N26 C27 Au1 . . . . 0.8(15) ? C2 N3 C28 C29 . . . . -102.4(10) ? C4 N3 C28 C29 . . . . 61.8(12) ? C2 N3 C28 C30 . . . . 132.1(9) ? C4 N3 C28 C30 . . . . -63.7(12) ? C27 N26 C31 C32 . . . . 111.4(11) ? C25 N26 C31 C32 . . . . -67.8(12) ? C27 N26 C31 C33 . . . . -121.7(10) ? C25 N26 C31 C33 . . . . 59.2(12) ?