#------------------------------------------------------------------------------ #$Date: 2022-02-04 02:01:13 +0200 (Fri, 04 Feb 2022) $ #$Revision: 272511 $ #$URL: file:///home/coder/svn-repositories/cod/cif/7/70/94/7709419.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_7709419 loop_ _publ_author_name 'Ang, Pau Lin' 'Nguyen, Van Ha' 'Yip, John H. K.' _publ_section_title ; Hetero- and homoleptic binuclear gold(i)--thiolate and --halide complexes -- ligand exchange kinetics and supramolecular structures ; _journal_name_full 'Dalton Transactions' _journal_paper_doi 10.1039/D1DT04245A _journal_year 2022 _chemical_formula_sum 'C45.69 H37.91 Au2 Br1.22 O P2 S0.78' _chemical_formula_weight 1181.26 _space_group_crystal_system monoclinic _space_group_IT_number 14 _space_group_name_Hall '-P 2yn' _space_group_name_H-M_alt 'P 1 21/n 1' _atom_sites_solution_hydrogens geom _audit_creation_method SHELXL-2018/3 _audit_update_record ; 2021-09-01 deposited with the CCDC. 2022-01-20 downloaded from the CCDC. ; _cell_angle_alpha 90 _cell_angle_beta 92.242(2) _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 10.3902(4) _cell_length_b 19.1329(7) _cell_length_c 21.1022(9) _cell_measurement_reflns_used 9867 _cell_measurement_temperature 100(2) _cell_measurement_theta_max 28.33 _cell_measurement_theta_min 2.46 _cell_volume 4191.8(3) _computing_cell_refinement 'APEX3 v2016.1-0 (Bruker AXS)' _computing_data_collection 'APEX3 (Bruker AXS)' _computing_data_reduction 'SAINT V8.32B (Bruker AXS Inc., 2014)' _computing_molecular_graphics 'Bruker SHELXTL' _computing_publication_material 'Bruker SHELXTL' _computing_structure_refinement 'SHELXL--2014 (Sheldrick 2014)' _computing_structure_solution 'SHELXT--(Sheldrick 2015)' _diffrn_ambient_temperature 100(2) _diffrn_measured_fraction_theta_full 0.999 _diffrn_measured_fraction_theta_max 0.996 _diffrn_measurement_device_type 'Bruker D8 Venture' _diffrn_measurement_method '\f and \w scans' _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0363 _diffrn_reflns_av_unetI/netI 0.0322 _diffrn_reflns_Laue_measured_fraction_full 0.999 _diffrn_reflns_Laue_measured_fraction_max 0.996 _diffrn_reflns_limit_h_max 13 _diffrn_reflns_limit_h_min -13 _diffrn_reflns_limit_k_max 25 _diffrn_reflns_limit_k_min -25 _diffrn_reflns_limit_l_max 28 _diffrn_reflns_limit_l_min -26 _diffrn_reflns_number 50965 _diffrn_reflns_point_group_measured_fraction_full 0.999 _diffrn_reflns_point_group_measured_fraction_max 0.996 _diffrn_reflns_theta_full 25.242 _diffrn_reflns_theta_max 28.354 _diffrn_reflns_theta_min 2.152 _diffrn_source 'Microfocus Sealed Tube' _exptl_absorpt_coefficient_mu 8.301 _exptl_absorpt_correction_T_max 0.7457 _exptl_absorpt_correction_T_min 0.6259 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details 'Sadabs, (Sheldrick 2012)' _exptl_crystal_colour Orange _exptl_crystal_density_diffrn 1.872 _exptl_crystal_density_meas ? _exptl_crystal_density_method 'Not Measured' _exptl_crystal_description Block _exptl_crystal_F_000 2253 _exptl_crystal_size_max 0.30 _exptl_crystal_size_mid 0.14 _exptl_crystal_size_min 0.12 _refine_diff_density_max 2.045 _refine_diff_density_min -2.246 _refine_diff_density_rms 0.156 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.011 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 538 _refine_ls_number_reflns 10412 _refine_ls_number_restraints 192 _refine_ls_restrained_S_all 1.028 _refine_ls_R_factor_all 0.0465 _refine_ls_R_factor_gt 0.0334 _refine_ls_shift/su_max 0.002 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.0362P)^2^+19.9399P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0763 _refine_ls_wR_factor_ref 0.0811 _reflns_Friedel_coverage 0.000 _reflns_number_gt 8741 _reflns_number_total 10412 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file d1dt04245a2.cif _cod_data_source_block Au2(SPh)Br _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. data item '_exptl_crystal_density_meas' value 'Not Measured' was changed to '?' -- the value is perceived as not measured. Automatic conversion script Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas ; _cod_original_sg_symbol_H-M 'P 21/n' _cod_database_code 7709419 _shelx_shelxl_version_number 2018/3 _shelx_space_group_comment ; The symmetry employed for this shelxl refinement is uniquely defined by the following loop, which should always be used as a source of symmetry information in preference to the above space-group names. They are only intended as comments. ; _computing_bruker_data_scaling 'SADABS V2012/1 (Bruker AXS Inc.)' _shelx_res_file ; TITL F035_a.res in P2(1)/n f035.res created by SHELXL-2018/3 at 10:35:54 on 26-Aug-2021 CELL 0.71073 10.3902 19.1329 21.1022 90.000 92.242 90.000 ZERR 4.000 0.0004 0.0007 0.0009 0.000 0.002 0.000 LATT 1 SYMM 1/2-X, 1/2+Y, 1/2-Z SFAC C H P S Br Au O UNIT 182.78 151.65 8 3.12996 4.87004 8 4 LIST 4 L.S. 10 ACTA BOND $H FMAP 2 PLAN 20 CONF SIMU 0.01 0.01 O1S > C3X SADI O1S C1S O1X C1X SADI C1S C2S C1S C3S C1X C2X C1X C3X SADI C2X C3X C2S C3S TEMP -173.150 WGHT 0.036200 19.939901 FVAR 0.04978 0.78249 0.66513 AU1 6 0.553419 0.332533 0.654545 11.00000 0.03153 0.01627 = 0.01981 0.00225 -0.00274 -0.00051 AU2 6 0.194669 0.709307 0.428808 11.00000 0.02896 0.02218 = 0.01416 0.00032 -0.00399 0.00257 BR1 5 0.110638 0.725612 0.321024 11.00000 0.06555 0.03656 = 0.02279 -0.00011 -0.01350 0.00519 P1 3 0.523393 0.445835 0.678950 11.00000 0.02432 0.01743 = 0.01834 0.00130 -0.00268 0.00052 P2 3 0.242785 0.694623 0.532363 11.00000 0.02061 0.02120 = 0.01348 -0.00055 -0.00035 0.00319 C7 1 0.445549 0.499388 0.616777 11.00000 0.02008 0.01799 = 0.01768 -0.00120 -0.00266 0.00370 C8 1 0.308879 0.497425 0.608838 11.00000 0.01925 0.01947 = 0.01617 -0.00389 0.00066 -0.00204 C9 1 0.234602 0.440003 0.630667 11.00000 0.02862 0.02313 = 0.01784 -0.00115 -0.00092 -0.00006 AFIX 43 H9 2 0.277135 0.402812 0.652740 11.00000 -1.20000 AFIX 0 C10 1 0.104713 0.437233 0.620662 11.00000 0.02571 0.02762 = 0.02756 -0.00438 0.00200 -0.00754 AFIX 43 H10 2 0.057765 0.398203 0.635280 11.00000 -1.20000 AFIX 0 C11 1 0.039494 0.492311 0.588563 11.00000 0.01881 0.03776 = 0.02641 -0.00312 -0.00139 -0.00200 AFIX 43 H11 2 -0.051358 0.490109 0.581842 11.00000 -1.20000 AFIX 0 C12 1 0.104968 0.548308 0.567214 11.00000 0.01957 0.02736 = 0.02121 -0.00281 -0.00380 0.00219 AFIX 43 H12 2 0.058887 0.584860 0.545970 11.00000 -1.20000 AFIX 0 C13 1 0.242776 0.553670 0.575994 11.00000 0.01962 0.02155 = 0.01442 -0.00272 -0.00109 0.00181 C14 1 0.315438 0.609831 0.552907 11.00000 0.01873 0.02251 = 0.00889 -0.00040 -0.00279 0.00361 C15 1 0.449192 0.601603 0.546530 11.00000 0.02056 0.01997 = 0.01325 0.00066 -0.00118 0.00302 C16 1 0.523102 0.647594 0.509335 11.00000 0.02712 0.02481 = 0.01374 -0.00063 0.00045 0.00399 AFIX 43 H16 2 0.481391 0.685904 0.488556 11.00000 -1.20000 AFIX 0 C17 1 0.651451 0.638321 0.502679 11.00000 0.02252 0.02909 = 0.01797 -0.00021 0.00240 0.00071 AFIX 43 H17 2 0.698359 0.670219 0.477937 11.00000 -1.20000 AFIX 0 C18 1 0.715448 0.581055 0.532642 11.00000 0.02045 0.03206 = 0.02093 -0.00054 0.00086 0.00486 AFIX 43 H18 2 0.804819 0.574137 0.527015 11.00000 -1.20000 AFIX 0 C19 1 0.650476 0.536249 0.569114 11.00000 0.02273 0.02632 = 0.01871 -0.00175 -0.00088 0.00693 AFIX 43 H19 2 0.695326 0.498362 0.588944 11.00000 -1.20000 AFIX 0 C20 1 0.515378 0.544480 0.578637 11.00000 0.01856 0.01975 = 0.01501 -0.00101 -0.00149 0.00094 C1V 1 0.355699 0.758468 0.566460 11.00000 0.02180 0.03020 = 0.01950 -0.00847 0.00232 0.00166 C2V 1 0.371139 0.821738 0.536362 11.00000 0.03670 0.03177 = 0.02592 -0.00848 0.01013 -0.00425 AFIX 43 H2V 2 0.325173 0.831018 0.497470 11.00000 -1.20000 AFIX 0 C3V 1 0.453833 0.872039 0.562772 11.00000 0.05127 0.03976 = 0.04750 -0.01732 0.01459 -0.01863 AFIX 43 H3V 2 0.465106 0.915228 0.541482 11.00000 -1.20000 AFIX 0 C4V 1 0.519117 0.859542 0.619390 11.00000 0.04823 0.06520 = 0.05177 -0.03066 0.00940 -0.02263 AFIX 43 H4V 2 0.574504 0.894368 0.637400 11.00000 -1.20000 AFIX 0 C5V 1 0.504950 0.797468 0.649921 11.00000 0.03946 0.07962 = 0.02853 -0.02769 -0.00603 -0.00134 AFIX 43 H5V 2 0.551332 0.789131 0.688878 11.00000 -1.20000 AFIX 0 C6V 1 0.422806 0.745899 0.624481 11.00000 0.03539 0.04760 = 0.01891 -0.00797 -0.00309 0.00398 AFIX 43 H6V 2 0.412452 0.702862 0.646150 11.00000 -1.20000 AFIX 0 C1W 1 0.104134 0.708053 0.580800 11.00000 0.02726 0.02056 = 0.02185 -0.00118 0.00339 0.00283 C2W 1 -0.009912 0.734724 0.552701 11.00000 0.02616 0.02967 = 0.03105 0.00015 0.00122 0.00512 AFIX 43 H2W 2 -0.016221 0.742395 0.508209 11.00000 -1.20000 AFIX 0 C3W 1 -0.114357 0.750057 0.589981 11.00000 0.02392 0.03817 = 0.05902 0.00050 0.00848 0.00789 AFIX 43 H3W 2 -0.191376 0.768495 0.570854 11.00000 -1.20000 AFIX 0 C4W 1 -0.105987 0.738554 0.654151 11.00000 0.03919 0.03051 = 0.05237 -0.00599 0.02785 0.00314 AFIX 43 H4W 2 -0.177308 0.749237 0.679265 11.00000 -1.20000 AFIX 0 C5W 1 0.005539 0.711498 0.682669 11.00000 0.04672 0.03390 = 0.03230 -0.00195 0.02148 0.00004 AFIX 43 H5W 2 0.010252 0.703316 0.727103 11.00000 -1.20000 AFIX 0 C6W 1 0.110954 0.696270 0.646088 11.00000 0.03876 0.02909 = 0.02135 -0.00217 0.00469 0.00560 AFIX 43 H6W 2 0.187528 0.677841 0.665677 11.00000 -1.20000 AFIX 0 C1Y 1 0.666655 0.492114 0.708034 11.00000 0.02726 0.02260 = 0.01592 0.00121 -0.00258 -0.00040 C2Y 1 0.665476 0.562513 0.724195 11.00000 0.02905 0.02301 = 0.03342 -0.00321 -0.00557 0.00224 AFIX 43 H2Y 2 0.589320 0.589160 0.716473 11.00000 -1.20000 AFIX 0 C3Y 1 0.773617 0.594274 0.751349 11.00000 0.04195 0.02684 = 0.03406 -0.00848 -0.00369 -0.00228 AFIX 43 H3Y 2 0.770948 0.642269 0.762757 11.00000 -1.20000 AFIX 0 C4Y 1 0.885089 0.556568 0.761897 11.00000 0.03417 0.03660 = 0.02841 -0.00524 -0.00764 -0.01109 AFIX 43 H4Y 2 0.959256 0.578553 0.780585 11.00000 -1.20000 AFIX 0 C5Y 1 0.889397 0.486414 0.745274 11.00000 0.02728 0.03421 = 0.02466 0.00315 -0.00371 0.00130 AFIX 43 H5Y 2 0.966647 0.460466 0.752117 11.00000 -1.20000 AFIX 0 C6Y 1 0.780281 0.454342 0.718599 11.00000 0.02784 0.02451 = 0.02127 0.00117 -0.00347 -0.00010 AFIX 43 H6Y 2 0.783061 0.406273 0.707456 11.00000 -1.20000 AFIX 0 C1Z 1 0.418409 0.454904 0.745647 11.00000 0.03386 0.03243 = 0.01908 0.00014 -0.00186 -0.00265 C2Z 1 0.358132 0.517623 0.759368 11.00000 0.03402 0.03992 = 0.02580 -0.00202 -0.00261 0.00226 AFIX 43 H2Z 2 0.367485 0.556749 0.732215 11.00000 -1.20000 AFIX 0 C3Z 1 0.284846 0.523380 0.812156 11.00000 0.04583 0.05184 = 0.03928 -0.01328 0.01173 -0.00637 AFIX 43 H3Z 2 0.245712 0.566773 0.821799 11.00000 -1.20000 AFIX 0 C4Z 1 0.268352 0.467465 0.850352 11.00000 0.08363 0.06436 = 0.05375 -0.01550 0.04082 -0.02010 AFIX 43 H4Z 2 0.216696 0.471641 0.886323 11.00000 -1.20000 AFIX 0 C5Z 1 0.325905 0.404814 0.837336 11.00000 0.10440 0.06119 = 0.04809 0.00871 0.03550 -0.01887 AFIX 43 H5Z 2 0.313333 0.365874 0.864332 11.00000 -1.20000 AFIX 0 C6Z 1 0.402465 0.397618 0.785075 11.00000 0.07109 0.03453 = 0.03485 0.00569 0.01554 -0.00801 AFIX 43 H6Z 2 0.443089 0.354340 0.776504 11.00000 -1.20000 AFIX 0 SIMU 0.001 0.001 S1 > Br2 delu 0.005 S1 > Br2 DFIX 1.8 S1 C1 part 1 21 S1 4 0.574113 0.213909 0.637162 21.00000 0.03570 0.02022 = 0.02728 0.00464 0.00237 -0.00018 SAME C2 > C6 C1 C1 1 0.415774 0.188136 0.610598 21.00000 0.04262 0.02565 = 0.03119 0.00550 0.00333 -0.00050 C2 1 0.302308 0.220537 0.620685 21.00000 0.04459 0.03033 = 0.03495 0.00639 0.00231 -0.00088 AFIX 43 H2 2 0.301885 0.261403 0.646246 21.00000 -1.20000 AFIX 0 C3 1 0.186196 0.195211 0.594373 21.00000 0.04601 0.03344 = 0.03715 0.00710 0.00134 -0.00105 AFIX 43 H3 2 0.107063 0.217449 0.603067 21.00000 -1.20000 AFIX 0 C4 1 0.188344 0.138205 0.556117 21.00000 0.04630 0.03432 = 0.03716 0.00683 0.00174 -0.00198 AFIX 43 H4 2 0.110113 0.123531 0.535420 21.00000 -1.20000 AFIX 0 C5 1 0.299333 0.100477 0.545886 21.00000 0.04637 0.03326 = 0.03625 0.00544 0.00231 -0.00276 AFIX 43 H5 2 0.296967 0.059117 0.520959 21.00000 -1.20000 AFIX 0 C6 1 0.414551 0.125213 0.573375 21.00000 0.04504 0.03004 = 0.03394 0.00504 0.00284 -0.00231 AFIX 43 H6 2 0.492451 0.100463 0.567515 21.00000 -1.20000 AFIX 0 part 2 -21 BR2 5 0.533667 0.210168 0.629950 -21.00000 0.04439 0.02113 = 0.02870 0.00368 0.00603 0.00125 PART 1 O1S 7 0.079683 0.974689 0.484270 -31.00000 0.07768 0.11074 = 0.08303 0.00884 0.00416 -0.02879 C1S 1 0.121648 0.975635 0.431343 -31.00000 0.06386 0.09103 = 0.08905 0.01939 0.00231 -0.00947 C2S 1 0.136491 1.036619 0.393191 -31.00000 0.06146 0.08887 = 0.08149 0.02375 -0.00136 -0.00493 AFIX 137 H2S1 2 0.127625 1.078447 0.419467 -31.00000 -1.50000 H2S2 2 0.070130 1.036970 0.358888 -31.00000 -1.50000 H2S3 2 0.221895 1.036252 0.375060 -31.00000 -1.50000 AFIX 0 C3S 1 0.118507 0.907730 0.402185 -31.00000 0.06050 0.09270 = 0.09761 0.01632 0.00009 0.00059 AFIX 137 H3S1 2 0.153537 0.873004 0.432327 -31.00000 -1.50000 H3S2 2 0.170480 0.908339 0.364423 -31.00000 -1.50000 H3S3 2 0.029362 0.895551 0.389924 -31.00000 -1.50000 PART 2 AFIX 0 O1X 7 0.318171 0.981859 0.450427 31.00000 0.06971 0.08757 = 0.16023 0.03865 -0.02196 -0.00249 C1X 1 0.213072 0.980819 0.422487 31.00000 0.05873 0.08993 = 0.10145 0.02475 -0.00256 -0.00007 C2X 1 0.149617 0.915912 0.409735 31.00000 0.06355 0.09954 = 0.10277 0.01427 0.00306 0.00593 AFIX 137 H2X1 2 0.212771 0.881164 0.396855 31.00000 -1.50000 H2X2 2 0.084105 0.922272 0.375540 31.00000 -1.50000 H2X3 2 0.108389 0.899715 0.448052 31.00000 -1.50000 AFIX 0 C3X 1 0.168618 1.043371 0.391505 31.00000 0.06197 0.08885 = 0.07295 0.02505 0.00494 -0.00870 AFIX 137 H3X1 2 0.209279 1.084007 0.412265 31.00000 -1.50000 H3X2 2 0.074877 1.046797 0.394169 31.00000 -1.50000 H3X3 2 0.191268 1.042130 0.346871 31.00000 -1.50000 PART 1 AFIX 0 HKLF 4 REM F035_a.res in P2(1)/n REM wR2 = 0.081068, GooF = S = 1.01111, Restrained GooF = 1.02788 for all data REM R1 = 0.033404 for 8741 Fo > 4sig(Fo) and 0.046494 for all 10412 data REM 538 parameters refined using 192 restraints END WGHT 0.0361 19.9667 REM Highest difference peak 2.045, deepest hole -2.246, 1-sigma level 0.156 Q1 1 0.1916 0.7393 0.3171 11.00000 0.05 2.04 Q2 1 0.4740 0.2116 0.6221 11.00000 0.05 2.00 Q3 1 0.4850 0.3217 0.6505 11.00000 0.05 1.62 Q4 1 0.1685 0.2180 0.6540 11.00000 0.05 1.45 Q5 1 0.3460 0.6625 0.7682 11.00000 0.05 1.39 Q6 1 0.3389 0.1591 0.5748 11.00000 0.05 1.36 Q7 1 0.1156 0.1796 0.6071 11.00000 0.05 1.28 Q8 1 0.1985 0.6788 0.4373 11.00000 0.05 1.22 Q9 1 0.3006 0.2301 0.6617 11.00000 0.05 1.19 Q10 1 0.1729 0.2106 0.6980 11.00000 0.05 1.19 Q11 1 0.2231 0.2791 0.7261 11.00000 0.05 1.19 Q12 1 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0 26.05 1.11 -2 9 0 26.19 0.92 2 9 0 25.37 1.02 2 9 0 27.95 1.08 -2 9 0 26.31 0.87 -2 9 0 27.40 1.06 2 9 0 27.60 1.15 -3 -9 0 6.07 0.65 -3 -9 0 5.39 0.60 3 -9 0 6.78 0.65 -3 -9 0 6.28 0.56 3 -9 0 6.05 0.38 -3 9 0 6.30 0.59 -3 9 0 6.48 0.45 -3 9 0 6.05 0.41 3 9 0 4.92 0.58 3 9 0 5.91 0.62 -4 -9 0 70.21 2.15 4 -9 0 67.06 1.68 -4 -9 0 70.25 2.06 -4 -9 0 67.23 2.24 4 9 0 66.10 2.19 4 9 0 69.85 2.12 -4 9 0 68.63 1.90 -4 9 0 69.77 2.10 -5 -9 0 18.45 1.12 -5 -9 0 17.71 0.99 -5 -9 0 18.95 1.07 5 9 0 18.41 1.06 -5 9 0 19.28 0.86 5 9 0 20.68 1.19 -6 -9 0 14.91 1.12 -6 -9 0 15.99 1.08 -6 -9 0 16.76 1.09 -6 9 0 17.58 1.07 6 9 0 16.69 1.19 -6 9 0 17.03 0.92 6 9 0 16.25 1.10 -7 -9 0 49.41 1.93 -7 -9 0 49.57 2.05 -7 -9 0 49.14 1.96 7 9 0 49.91 2.05 7 9 0 46.48 1.91 -7 9 0 49.65 1.90 -7 9 0 49.52 1.75 -8 -9 0 3.29 0.74 -8 -9 0 6.28 0.93 -8 -9 0 2.59 0.69 8 9 0 4.40 0.89 -8 9 0 3.47 0.73 -8 9 0 5.16 0.73 8 9 0 4.37 0.77 -9 -9 0 13.90 1.44 -9 -9 0 13.36 1.54 9 9 0 16.75 1.64 9 9 0 15.50 1.40 -9 9 0 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0 80.87 2.36 -4 -10 0 1.18 0.48 -4 -10 0 1.17 0.40 4 -10 0 1.38 0.22 -4 -10 0 1.87 0.47 4 10 0 0.87 0.48 -4 10 0 1.36 0.31 -4 10 0 1.36 0.43 4 10 0 1.71 0.47 -5 -10 0 127.59 3.57 -5 -10 0 117.76 3.64 -5 -10 0 129.71 3.68 5 10 0 127.18 3.67 5 10 0 124.56 3.53 -5 10 0 133.84 3.53 -5 10 0 126.83 3.29 -6 -10 0 6.63 0.75 -6 -10 0 6.74 0.75 -6 -10 0 7.18 0.84 6 10 0 6.85 0.76 6 10 0 7.82 0.93 -6 10 0 8.48 0.82 -6 10 0 7.66 0.75 -7 -10 0 16.51 1.28 -7 -10 0 15.32 1.35 -7 -10 0 15.80 1.18 -7 10 0 16.16 1.05 7 10 0 16.35 1.37 -7 10 0 14.90 1.16 7 10 0 15.81 1.22 -8 -10 0 15.12 1.55 -8 -10 0 16.84 2.06 -8 -10 0 15.46 1.33 8 10 0 16.77 1.46 -8 10 0 17.13 1.22 -8 10 0 16.66 1.34 8 10 0 19.07 1.38 -9 -10 0 18.74 1.55 -9 -10 0 16.34 1.47 -9 -10 0 17.29 1.76 -9 10 0 15.66 1.43 -9 10 0 19.68 1.59 9 10 0 15.29 1.50 9 10 0 20.25 1.73 -10 -10 0 25.08 2.24 -10 -10 0 27.31 1.94 10 10 0 22.27 1.97 10 10 0 25.01 1.85 -10 10 0 22.95 1.82 -11 -10 0 29.15 2.18 11 10 0 26.62 2.31 11 10 0 29.30 2.17 -11 10 0 28.03 2.29 -12 -10 0 0.25 1.18 12 10 0 -1.09 1.37 0 -11 0 0.12 0.33 0 -11 0 0.23 0.29 0 -11 0 0.48 0.13 0 11 0 0.20 0.32 0 11 0 0.06 0.30 -1 -11 0 97.13 2.77 1 -11 0 101.76 2.79 -1 -11 0 99.67 2.48 -1 -11 0 95.12 2.77 1 -11 0 97.59 2.66 -1 11 0 97.54 2.69 1 11 0 97.73 2.66 -1 11 0 100.44 2.78 1 11 0 101.39 2.81 1 11 0 102.42 2.84 -2 -11 0 162.15 4.26 2 -11 0 161.09 4.25 -2 -11 0 162.66 4.33 2 -11 0 165.03 4.07 -2 -11 0 165.23 4.05 2 11 0 162.69 4.28 2 11 0 168.91 4.37 -2 11 0 160.74 4.02 -2 11 0 163.65 4.09 -2 11 0 166.64 4.25 2 11 0 165.68 4.19 3 -11 0 3.91 0.37 -3 -11 0 2.96 0.52 3 -11 0 4.01 0.55 -3 -11 0 3.71 0.54 -3 -11 0 4.75 0.49 -3 11 0 3.71 0.53 3 11 0 3.93 0.57 -3 11 0 4.52 0.50 3 11 0 4.62 0.56 -3 11 0 4.26 0.50 3 11 0 3.55 0.50 -4 -11 0 0.02 0.47 -4 -11 0 0.19 0.34 -4 -11 0 0.88 0.44 4 -11 0 0.10 0.22 -4 11 0 0.02 0.31 4 11 0 -0.67 0.46 4 11 0 -0.13 0.38 -5 -11 0 1.56 0.48 -5 -11 0 0.43 0.48 -5 -11 0 0.66 0.50 -5 11 0 1.66 0.51 -5 11 0 1.56 0.40 5 11 0 0.64 0.47 5 11 0 0.80 0.54 -6 -11 0 79.92 2.80 -6 -11 0 80.72 2.70 -6 -11 0 86.75 2.64 6 11 0 86.75 2.85 -6 11 0 84.73 2.46 6 11 0 83.60 2.70 -6 11 0 83.66 2.65 -7 -11 0 29.11 1.55 -7 -11 0 26.41 1.67 -7 -11 0 27.49 1.48 -7 11 0 26.83 1.53 -7 11 0 28.57 1.36 7 11 0 28.69 1.70 -8 -11 0 1.55 0.81 -8 -11 0 1.62 0.70 -8 -11 0 0.99 0.66 -8 11 0 1.12 0.65 8 11 0 0.91 0.74 -8 11 0 1.31 0.74 8 11 0 1.62 0.76 -9 -11 0 1.96 0.93 -9 -11 0 1.54 0.82 -9 -11 0 3.22 1.13 9 11 0 2.18 0.93 -9 11 0 2.20 0.85 -9 11 0 0.64 0.81 9 11 0 2.84 0.91 -10 -11 0 -0.45 0.90 10 11 0 0.69 1.09 10 11 0 1.49 1.00 -10 11 0 0.18 1.01 -11 -11 0 -0.18 1.09 11 11 0 -1.23 1.18 -11 11 0 0.59 1.28 11 11 0 0.04 1.12 -12 -11 0 1.60 1.45 12 11 0 0.14 1.42 0 -12 0 19.09 0.98 0 -12 0 17.84 0.99 0 12 0 18.42 1.01 0 12 0 18.95 1.02 -1 -12 0 0.85 0.23 -1 -12 0 0.80 0.26 1 -12 0 0.31 0.32 -1 -12 0 1.00 0.40 -1 -12 0 0.60 0.34 1 -12 0 0.13 0.35 1 12 0 1.09 0.42 1 12 0 0.56 0.42 -1 12 0 0.63 0.35 -1 12 0 1.49 0.38 1 12 0 0.21 0.34 -2 -12 0 145.76 4.03 2 -12 0 151.54 4.04 -2 -12 0 157.89 3.80 2 -12 0 147.55 3.83 2 12 0 154.66 4.10 -2 12 0 154.81 4.04 2 12 0 155.52 3.97 -2 12 0 151.61 3.88 2 12 0 151.87 4.14 3 -12 0 1.11 0.29 -3 -12 0 1.21 0.50 3 -12 0 1.29 0.45 -3 -12 0 1.44 0.38 -3 -12 0 0.86 0.49 -3 12 0 0.78 0.34 3 12 0 0.86 0.49 -3 12 0 1.13 0.35 3 12 0 1.46 0.46 -3 12 0 0.93 0.39 3 12 0 1.30 0.52 4 -12 0 1.17 0.27 -4 -12 0 2.14 0.55 -4 -12 0 1.43 0.43 -4 -12 0 0.66 0.54 4 12 0 1.34 0.59 -4 12 0 0.97 0.35 4 12 0 1.41 0.50 -4 12 0 1.65 0.50 -5 -12 0 1.24 0.60 5 -12 0 1.64 0.22 -5 -12 0 2.13 0.58 -5 -12 0 1.79 0.52 5 12 0 1.51 0.63 -5 12 0 1.69 0.44 -5 12 0 2.38 0.56 5 12 0 1.57 0.57 -6 -12 0 26.87 1.63 -6 -12 0 26.55 1.47 -6 -12 0 29.52 1.46 6 12 0 26.12 1.60 -6 12 0 27.61 1.45 6 12 0 27.14 1.48 -6 12 0 26.95 1.26 -7 -12 0 -0.07 0.73 -7 -12 0 0.66 0.64 -7 -12 0 -0.31 0.58 -7 12 0 0.68 0.59 7 12 0 -0.35 0.64 -8 -12 0 0.12 0.71 -8 -12 0 2.62 0.94 -8 12 0 0.88 0.67 8 12 0 0.88 0.78 -8 12 0 0.90 0.75 8 12 0 1.94 0.78 -9 -12 0 1.12 1.03 -9 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0.59 4 -13 0 3.12 0.38 -4 -13 0 2.96 0.67 -4 13 0 3.51 0.61 -4 13 0 3.55 0.47 4 13 0 3.24 0.70 4 13 0 2.05 0.55 -5 -13 0 6.25 0.87 5 -13 0 6.71 0.46 -5 -13 0 8.64 0.91 -5 -13 0 7.19 0.82 -5 13 0 7.10 0.82 5 13 0 5.11 0.78 -5 13 0 7.38 0.79 5 13 0 6.17 0.78 -6 -13 0 85.29 2.70 -6 -13 0 83.88 2.80 -6 13 0 84.40 2.74 6 13 0 81.84 2.91 6 13 0 78.58 2.98 -6 13 0 81.26 2.47 -7 -13 0 15.34 1.28 -7 -13 0 11.72 1.80 -7 -13 0 8.70 1.06 -7 13 0 13.36 1.14 -7 13 0 13.07 1.34 7 13 0 12.64 1.41 7 13 0 14.87 1.40 -8 -13 0 1.42 0.94 -8 -13 0 -0.46 0.71 -8 13 0 0.91 0.81 8 13 0 -0.10 0.82 8 13 0 -0.03 0.76 -8 13 0 1.22 0.73 -9 -13 0 9.02 1.27 -9 -13 0 8.15 1.15 9 13 0 8.04 1.27 -9 13 0 9.60 1.14 -9 13 0 7.07 1.26 9 13 0 9.09 1.23 -10 -13 0 3.69 1.16 10 13 0 4.21 1.26 10 13 0 4.16 1.17 -10 13 0 4.08 1.16 -11 -13 0 3.17 1.27 11 13 0 1.30 1.49 0 -14 0 29.32 1.37 0 -14 0 28.87 1.31 0 14 0 29.67 1.35 0 14 0 27.02 1.34 -1 -14 0 3.51 0.34 -1 -14 0 3.44 0.33 -1 -14 0 3.73 0.62 -1 -14 0 3.23 0.61 1 -14 0 3.21 0.54 1 -14 0 3.84 0.62 -1 14 0 3.21 0.59 -1 14 0 3.50 0.60 1 14 0 2.95 0.60 1 14 0 3.35 0.65 -2 -14 0 52.39 2.00 -2 -14 0 53.33 1.93 2 -14 0 51.85 1.73 2 -14 0 51.90 1.91 -2 -14 0 54.57 1.59 -2 14 0 55.96 1.95 2 14 0 53.24 1.84 2 14 0 52.05 2.02 2 14 0 56.18 1.99 -2 14 0 52.96 1.79 3 -14 0 101.03 3.08 3 -14 0 102.53 2.77 -3 -14 0 106.79 2.83 -3 -14 0 102.02 3.10 -3 -14 0 106.85 3.22 3 14 0 100.99 3.03 -3 14 0 107.73 3.10 3 14 0 104.62 3.24 -3 14 0 101.94 2.81 3 14 0 105.37 3.15 -3 14 0 99.97 2.83 -4 -14 0 0.19 0.50 -4 -14 0 -0.26 0.42 -4 -14 0 -0.52 0.51 4 -14 0 0.34 0.32 4 -14 0 0.36 0.55 4 14 0 0.44 0.61 -4 14 0 0.17 0.40 -4 14 0 0.42 0.55 4 14 0 0.40 0.55 -5 -14 0 15.58 1.12 -5 -14 0 15.05 1.28 5 -14 0 14.43 0.67 5 14 0 18.36 1.42 -5 14 0 16.50 1.04 -5 14 0 14.66 1.20 5 14 0 16.48 1.25 -6 -14 0 18.64 1.30 -6 -14 0 18.46 1.44 6 14 0 16.90 1.54 -6 14 0 17.05 1.14 -6 14 0 18.31 1.42 6 14 0 17.83 1.41 -7 -14 0 0.54 0.72 -7 -14 0 0.99 0.71 -7 -14 0 0.72 0.76 7 14 0 1.83 0.86 7 14 0 0.05 0.83 -7 14 0 0.99 0.78 -7 14 0 1.21 0.65 -8 -14 0 3.97 0.95 8 14 0 3.07 1.06 8 14 0 4.62 1.04 -8 14 0 3.83 0.98 -8 14 0 5.23 0.89 -9 -14 0 0.37 0.93 -9 -14 0 1.80 1.17 9 14 0 1.07 0.91 -9 14 0 1.30 0.97 9 14 0 -0.47 1.06 -10 -14 0 32.47 2.30 10 14 0 29.49 2.50 -10 14 0 26.83 2.41 10 14 0 30.69 2.25 -11 -14 0 5.21 1.35 11 14 0 1.59 1.48 0 -15 0 0.42 0.49 0 -15 0 0.67 0.49 0 15 0 -0.43 0.45 0 15 0 0.35 0.52 1 -15 0 92.59 2.89 -1 -15 0 94.03 2.91 -1 -15 0 91.45 2.89 -1 -15 0 94.89 2.31 -1 -15 0 92.22 2.32 1 -15 0 93.52 2.77 1 15 0 100.34 2.99 -1 15 0 93.45 2.82 -1 15 0 96.08 2.92 1 15 0 93.69 2.95 2 -15 0 35.99 1.63 2 -15 0 35.03 1.40 -2 -15 0 36.08 1.20 -2 -15 0 33.57 1.64 -2 -15 0 34.28 1.58 2 15 0 36.67 1.66 2 15 0 34.45 1.70 -2 15 0 36.20 1.61 -2 15 0 34.35 1.45 3 -15 0 3.50 0.50 -3 -15 0 2.66 0.47 3 -15 0 2.54 0.65 -3 -15 0 2.39 0.68 -3 -15 0 3.29 0.64 3 15 0 2.74 0.62 -3 15 0 2.45 0.50 -3 15 0 2.26 0.63 3 15 0 3.61 0.78 3 15 0 2.55 0.62 4 -15 0 17.31 1.36 -4 -15 0 15.61 1.29 -4 -15 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2.03 0.74 -9 -6 4 0.93 0.73 -9 6 4 1.37 0.67 9 6 -4 1.09 0.71 -8 -6 4 30.54 1.58 -8 -6 4 29.38 1.57 -8 -6 4 30.96 1.60 8 6 -4 32.11 1.60 -8 6 4 30.60 1.52 -7 -6 4 19.87 1.22 -7 -6 4 21.22 1.28 -7 -6 4 21.58 1.23 7 6 -4 19.90 1.24 -7 6 4 22.12 1.06 -6 -6 4 1.01 0.44 -6 -6 4 0.70 0.44 -6 6 4 0.97 0.32 6 6 -4 1.17 0.49 -5 -6 4 289.09 7.03 -5 -6 4 281.84 6.98 -5 -6 4 274.25 6.98 -5 6 4 284.39 6.67 5 6 -4 286.16 7.00 -4 -6 4 124.27 3.27 -4 -6 4 122.09 3.29 -4 -6 4 124.00 3.31 -4 6 4 122.19 2.92 4 6 -4 117.98 3.28 -4 6 4 118.83 3.11 -3 -6 4 26.22 1.09 -3 -6 4 27.76 1.05 -3 -6 4 28.66 1.09 -3 6 4 27.04 0.91 3 6 -4 27.01 1.07 -3 6 4 27.95 0.75 3 6 -4 27.68 1.10 -2 -6 4 175.74 4.32 -2 -6 4 161.57 4.26 -2 -6 4 175.41 4.24 2 6 -4 173.93 4.30 -2 6 4 173.61 4.08 2 6 -4 163.41 4.28 -2 6 4 171.84 4.04 -1 -6 4 6.77 0.53 -1 -6 4 5.64 0.47 1 -6 -4 6.60 0.34 -1 6 4 7.24 0.41 -1 6 4 6.31 0.34 1 6 -4 6.96 0.53 1 6 -4 5.90 0.50 0 -6 4 48.52 1.45 0 -6 -4 48.78 1.29 0 -6 4 46.99 1.49 0 6 4 48.97 1.20 0 6 -4 48.82 1.49 0 6 4 50.49 1.42 0 6 4 48.38 1.29 0 6 -4 50.07 1.48 -1 -6 -4 29.46 0.77 1 -6 4 28.47 0.97 -1 -6 -4 28.88 0.87 1 -6 4 29.17 1.05 1 -6 4 29.51 0.96 -1 -6 -4 26.73 1.00 -1 6 -4 30.17 1.04 1 6 4 30.63 1.04 1 6 4 29.09 0.88 2 -6 4 2.30 0.30 2 -6 4 2.24 0.28 -2 -6 -4 2.25 0.27 2 -6 4 1.77 0.30 -2 -6 -4 2.37 0.26 -2 -6 -4 2.52 0.36 -2 6 -4 2.22 0.33 2 6 4 2.02 0.33 -2 6 -4 2.27 0.32 2 6 4 2.25 0.29 3 -6 4 19.37 0.77 -3 -6 -4 17.66 0.75 3 -6 4 17.90 0.87 -3 6 -4 18.41 0.81 3 6 4 19.64 0.83 -3 6 -4 17.89 0.86 3 6 4 19.44 0.91 -4 -6 -4 10.79 0.66 4 -6 4 10.28 0.62 -4 -6 -4 8.99 0.74 4 6 4 10.79 0.78 4 6 4 10.74 0.72 -4 6 -4 9.69 0.64 -4 6 -4 9.34 0.74 -5 -6 -4 115.10 3.22 5 -6 4 113.09 2.98 -5 -6 -4 115.26 3.10 5 6 4 111.37 3.13 -5 6 -4 115.75 3.09 -5 6 -4 106.66 3.29 5 6 4 115.85 3.22 6 -6 4 22.33 0.92 6 -6 4 22.15 1.02 -6 -6 -4 23.37 1.22 -6 6 -4 24.07 1.24 -6 6 -4 24.14 1.13 6 6 4 23.47 1.18 6 6 4 23.57 1.26 -7 -6 -4 3.30 0.61 7 -6 4 3.23 0.43 -7 -6 -4 4.43 0.74 7 -6 4 2.86 0.51 -7 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1.84 0.59 -7 -8 4 0.74 0.59 -7 8 4 0.14 0.39 -7 8 4 1.11 0.52 7 8 -4 1.24 0.67 -6 -8 4 27.11 1.34 -6 -8 4 24.93 1.35 -6 -8 4 24.05 1.29 -6 8 4 24.56 0.99 6 8 -4 26.65 1.38 -6 8 4 24.61 1.35 -5 -8 4 332.03 7.94 -5 -8 4 324.03 7.87 -5 -8 4 289.74 8.06 -5 8 4 324.82 7.43 5 8 -4 314.95 7.87 -5 8 4 321.30 7.67 -4 -8 4 2.20 0.41 -4 -8 4 1.33 0.44 -4 -8 4 0.74 0.41 -4 8 4 0.95 0.17 -4 8 4 1.18 0.31 4 8 -4 0.79 0.43 -3 -8 4 1.17 0.33 -3 -8 4 1.36 0.41 -3 -8 4 1.07 0.36 3 8 -4 0.70 0.36 3 8 -4 1.52 0.40 -3 8 4 1.39 0.28 -3 8 4 1.34 0.20 -2 -8 4 91.32 2.48 -2 -8 4 91.70 2.59 2 -8 -4 89.22 2.36 -2 -8 4 85.71 2.54 -2 8 4 91.42 2.36 -2 8 4 92.70 2.32 2 8 -4 90.08 2.59 2 8 -4 95.61 2.62 1 -8 -4 67.76 1.76 -1 -8 4 66.56 1.86 -1 -8 4 67.42 1.98 1 -8 -4 66.74 1.82 -1 -8 4 61.60 1.95 1 8 -4 63.36 1.96 -1 8 4 66.01 1.81 -1 8 4 64.87 1.76 1 8 -4 67.02 2.00 0 -8 4 29.35 1.02 0 -8 -4 27.00 1.01 0 -8 4 27.56 1.06 0 -8 4 28.78 1.13 0 -8 -4 28.07 0.92 0 8 -4 27.76 1.11 0 8 4 28.98 1.03 0 8 4 28.69 0.80 0 8 -4 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6 -9 8.04 1.10 9 6 9 10.07 1.24 -9 6 -9 9.93 1.19 9 6 9 10.68 1.24 10 -6 9 19.68 1.76 10 -6 9 21.08 1.67 10 6 9 20.01 1.89 10 6 9 21.06 2.05 11 -6 9 4.97 1.28 11 -6 9 4.15 1.06 11 6 9 5.16 1.35 11 6 9 3.69 1.33 12 -6 9 9.93 1.61 12 -6 9 10.17 1.36 12 6 9 10.23 1.67 12 6 9 13.94 1.83 -12 -7 9 7.51 1.47 12 7 -9 6.76 1.60 -11 -7 9 2.94 1.11 -11 -7 9 5.54 1.47 11 7 -9 3.57 1.21 -11 7 9 4.42 1.34 -10 -7 9 24.22 2.20 -10 -7 9 20.03 1.86 -10 7 9 26.15 1.79 10 7 -9 24.47 1.98 -9 -7 9 9.89 1.20 -9 -7 9 10.58 1.29 -9 -7 9 10.55 1.19 9 7 -9 7.99 1.23 -9 7 9 9.06 0.98 -8 -7 9 6.43 0.96 -8 -7 9 5.74 0.87 -8 -7 9 5.86 1.14 8 7 -9 4.71 0.88 -8 7 9 6.28 0.76 -7 -7 9 0.40 0.58 -7 -7 9 1.14 0.67 -7 -7 9 0.51 0.66 7 7 -9 0.94 0.69 -7 7 9 1.34 0.45 -7 7 9 1.26 0.27 -6 -7 9 2.68 0.61 -6 -7 9 3.40 0.67 -6 -7 9 4.82 0.73 6 7 -9 3.24 0.72 -6 7 9 2.36 0.40 -6 7 9 2.32 0.33 -5 -7 9 64.25 2.20 -5 -7 9 66.53 2.20 -5 -7 9 62.91 2.23 -5 7 9 61.05 1.76 5 7 -9 62.75 2.23 -4 -7 9 111.96 3.25 -4 -7 9 110.94 3.21 4 7 -9 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77.74 2.51 2 9 -9 78.89 2.54 -2 9 9 81.66 2.02 -2 9 9 80.26 2.29 2 9 -9 80.51 2.57 -1 -9 9 45.98 1.71 -1 -9 9 39.68 1.83 -1 9 9 45.79 1.54 1 9 -9 42.20 1.68 -1 9 9 43.51 1.11 0 -9 9 1.76 0.47 0 -9 9 2.35 0.48 0 -9 9 2.14 0.49 0 9 -9 1.47 0.59 0 9 9 1.48 0.43 0 9 9 1.48 0.26 1 -9 9 3.26 0.52 1 -9 9 3.90 0.62 -1 -9 -9 3.61 0.36 1 -9 9 3.58 0.56 1 9 9 3.63 0.58 -1 9 -9 4.19 0.54 1 9 9 3.80 0.42 2 -9 9 81.54 2.65 2 -9 9 88.31 2.58 -2 -9 -9 84.97 2.23 2 -9 9 85.32 2.55 2 9 9 85.39 2.41 -2 9 -9 86.94 2.63 2 9 9 86.18 2.65 -3 -9 -9 2.30 0.36 3 -9 9 3.49 0.56 3 -9 9 2.85 0.51 3 -9 9 2.89 0.59 -3 -9 -9 2.31 0.36 3 9 9 3.19 0.52 -3 9 -9 2.15 0.52 3 9 9 3.63 0.63 -4 -9 -9 169.49 4.36 -4 -9 -9 173.29 4.33 4 -9 9 172.64 4.49 4 -9 9 177.85 4.76 4 -9 9 176.32 4.54 -4 9 -9 170.57 4.65 4 9 9 167.14 4.54 -4 9 -9 171.85 4.62 4 9 9 169.12 4.73 5 -9 9 12.55 0.94 -5 -9 -9 14.06 0.98 5 -9 9 14.77 1.08 -5 -9 -9 12.44 0.92 5 9 9 11.82 1.07 -5 9 -9 14.69 1.17 5 9 9 12.36 1.17 -5 9 -9 13.70 1.14 -6 -9 -9 1.25 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4.93 0.63 4 -5 14 3.46 0.73 -4 -5 -14 4.56 0.55 -4 5 -14 3.15 0.65 4 5 14 5.16 0.73 4 5 14 5.26 0.83 5 -5 14 149.86 4.32 -5 -5 -14 142.41 4.03 -5 -5 -14 151.96 3.95 -5 5 -14 152.34 4.22 5 5 14 148.31 4.38 5 5 14 144.36 4.24 6 -5 14 22.57 1.56 -6 -5 -14 21.97 1.46 -6 5 -14 20.58 1.57 6 5 14 22.93 1.54 6 5 14 20.68 1.76 -7 -5 -14 0.84 0.79 7 -5 14 2.59 0.92 7 5 14 3.04 0.98 7 5 14 1.93 0.83 -8 -5 -14 4.17 1.04 8 -5 14 4.04 1.04 8 5 14 3.50 1.08 8 5 14 1.93 0.91 -8 5 -14 4.10 1.11 -8 5 -14 2.35 1.19 9 -5 14 2.04 1.07 9 -5 14 1.26 1.08 -9 -5 -14 -1.02 1.25 9 5 14 0.70 0.99 9 5 14 1.61 1.08 10 -5 14 9.21 1.51 10 -5 14 9.17 1.49 10 5 14 6.69 1.39 10 5 14 9.97 1.58 11 -5 14 4.96 1.63 11 -5 14 4.11 1.56 11 5 14 2.98 1.53 11 5 14 5.95 1.68 -11 -6 14 5.09 1.43 -11 6 14 5.53 1.63 -10 -6 14 -0.96 1.34 -10 -6 14 0.97 1.04 -10 6 14 2.37 1.20 -10 6 14 1.56 1.13 -9 -6 14 27.64 1.92 -9 -6 14 28.05 2.31 -9 6 14 25.58 1.46 -9 6 14 24.53 1.83 -8 -6 14 -0.06 0.89 -8 -6 14 0.72 0.88 -8 -6 14 1.04 0.89 -8 6 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1.49 1.27 4 0 25 -2.44 1.36 5 0 25 1.16 1.42 -6 -1 25 -0.23 1.07 -5 -1 25 4.96 1.08 -4 -1 25 6.59 1.00 -4 1 25 6.11 0.81 -3 -1 25 22.80 1.61 -3 1 25 23.96 1.33 -2 -1 25 0.51 0.74 -2 -1 25 -0.09 1.10 -2 1 25 0.61 1.14 -1 -1 25 2.60 1.24 1 1 -25 2.95 1.40 -1 1 25 3.80 1.24 0 -1 25 2.88 1.29 0 1 -25 2.61 0.83 0 1 25 3.18 1.27 1 -1 25 0.19 1.17 1 1 25 1.24 1.16 -1 1 -25 1.00 0.87 2 -1 25 3.88 1.26 -2 1 -25 1.58 1.08 2 1 25 2.46 1.27 3 -1 25 35.22 2.68 3 1 25 34.78 2.72 4 -1 25 6.52 1.57 4 1 25 11.91 1.76 5 -1 25 70.24 3.62 5 1 25 65.25 3.50 -6 -2 25 5.48 1.25 -5 -2 25 2.20 1.04 -4 -2 25 15.88 1.68 -3 -2 25 4.54 1.00 -2 -2 25 8.16 1.48 -2 -2 25 8.03 1.01 -2 2 25 7.15 1.39 -1 -2 25 1.40 0.80 -1 -2 25 1.96 1.24 -1 2 25 3.84 1.28 1 2 -25 0.45 0.87 0 -2 25 27.66 2.47 0 2 25 29.88 2.27 0 2 -25 30.21 1.83 1 -2 25 50.14 2.93 -1 2 -25 45.86 2.21 1 2 25 46.74 2.80 2 -2 25 1.11 1.30 -2 2 -25 -0.54 1.03 2 2 25 -0.28 1.16 3 -2 25 -0.42 1.23 3 2 25 0.49 1.32 -3 2 -25 2.64 1.87 4 -2 25 1.95 1.46 4 2 25 3.17 1.47 5 -2 25 4.80 1.63 5 2 25 0.37 1.51 -6 -3 25 1.74 1.23 -5 -3 25 7.81 1.22 -4 -3 25 23.29 1.91 -3 -3 25 1.01 0.93 -3 3 25 2.28 1.23 -2 -3 25 0.70 1.25 -2 -3 25 0.48 0.84 -2 3 25 -0.79 1.15 -1 -3 25 3.26 1.28 -1 -3 25 2.44 0.87 1 3 -25 1.70 0.95 -1 3 25 2.12 1.23 0 -3 25 11.46 1.62 0 3 25 9.51 1.48 0 3 -25 11.45 1.26 1 -3 25 -0.25 1.26 -1 3 -25 2.91 1.04 1 3 25 0.98 1.27 2 -3 25 5.91 1.47 -2 3 -25 5.76 1.24 2 3 25 4.59 1.36 3 -3 25 19.20 1.98 -3 3 -25 22.07 2.35 3 3 25 22.87 2.44 4 -3 25 66.77 3.47 4 3 25 65.35 3.51 5 -3 25 18.87 2.19 5 3 25 21.52 2.22 -6 -4 25 8.45 1.47 -5 -4 25 1.40 1.14 -4 -4 25 20.48 2.01 -3 -4 25 4.00 1.06 -3 4 25 2.46 1.29 -2 -4 25 2.52 1.23 -2 -4 25 6.02 1.06 2 4 -25 6.95 1.17 -2 4 25 5.39 1.32 -1 -4 25 4.45 1.33 -1 -4 25 3.02 1.00 1 4 -25 6.44 1.09 -1 4 25 5.06 1.31 0 -4 25 68.50 3.27 0 -4 25 67.96 2.75 0 4 -25 68.53 2.79 0 4 25 63.78 3.02 1 -4 25 0.10 1.30 1 4 25 -0.18 1.17 -1 4 -25 -0.61 1.09 2 -4 25 5.94 1.45 2 4 25 5.77 1.45 -2 4 -25 7.27 1.36 3 -4 25 10.69 1.64 3 4 25 8.88 1.57 4 -4 25 7.42 1.60 4 4 25 8.10 1.63 5 -4 25 6.73 2.16 5 4 25 11.43 1.87 -6 -5 25 5.06 1.46 -5 -5 25 14.79 1.61 -4 -5 25 21.56 2.06 -3 -5 25 13.37 2.29 -3 5 25 15.56 1.66 -2 -5 25 3.19 1.05 -2 -5 25 3.24 1.30 -2 5 25 3.69 1.31 2 5 -25 2.39 1.19 -1 -5 25 31.13 2.50 -1 -5 25 28.22 2.01 1 5 -25 30.11 2.15 -1 5 25 25.70 2.31 0 -5 25 4.26 1.15 0 -5 25 1.71 1.37 0 5 -25 4.11 1.21 0 5 25 4.28 1.29 1 -5 25 5.58 1.45 1 5 25 5.52 1.30 -1 5 -25 3.56 1.25 2 -5 25 2.81 1.35 2 5 25 2.48 1.24 3 -5 25 8.69 1.54 3 5 25 8.13 1.58 -3 5 -25 12.46 1.67 4 -5 25 68.44 3.62 -4 5 -25 87.82 4.33 4 5 25 77.39 3.56 5 5 25 -1.10 1.38 5 5 25 0.84 1.64 -5 -6 25 2.18 1.33 -4 -6 25 -0.45 1.13 -3 -6 25 2.19 1.12 -3 -6 25 -0.98 1.26 -3 6 25 3.91 1.26 -2 -6 25 3.92 1.15 -2 -6 25 3.79 1.39 -2 6 25 4.83 1.30 -1 -6 25 5.25 1.43 -1 -6 25 5.69 1.17 -1 6 25 5.68 1.35 0 -6 25 14.21 1.76 0 -6 25 13.65 1.44 0 6 25 12.46 1.62 1 -6 25 6.34 1.29 1 -6 25 4.15 1.49 1 6 25 5.92 1.38 2 -6 25 12.72 1.69 -2 6 -25 10.99 1.62 2 6 25 12.92 1.69 3 -6 25 30.32 2.65 -3 6 -25 33.50 2.87 3 6 25 28.85 2.71 4 -6 25 -3.12 1.47 4 6 25 2.34 1.44 4 6 25 -0.93 1.40 5 6 25 8.98 1.74 5 6 25 7.29 1.90 -5 -7 25 -0.52 1.34 -4 -7 25 5.41 1.36 -3 -7 25 15.54 1.61 -3 -7 25 16.44 1.84 -3 7 25 15.22 1.70 3 7 -25 13.23 1.74 -2 -7 25 0.23 1.10 -2 -7 25 -1.10 1.30 -2 7 25 1.85 1.26 2 7 -25 -1.23 1.25 -1 -7 25 16.37 1.58 -1 -7 25 16.38 1.90 -1 7 25 16.54 1.65 1 7 -25 13.66 1.59 0 -7 25 5.13 1.49 0 -7 25 4.48 1.25 0 7 -25 7.55 1.42 0 7 25 2.64 1.29 1 -7 25 -1.20 1.15 1 -7 25 -0.02 1.20 1 7 25 -0.49 1.23 -1 7 -25 1.65 1.35 2 -7 25 37.96 2.74 2 7 25 27.78 2.56 -2 7 -25 32.42 2.80 3 -7 25 1.14 1.37 3 7 25 -1.59 1.30 3 7 25 -1.98 1.34 4 -7 25 19.74 2.24 4 7 25 15.97 1.98 4 7 25 20.98 2.13 -5 -8 25 0.81 1.43 -4 -8 25 -1.08 1.31 -3 -8 25 -0.63 1.12 -3 -8 25 -0.85 1.38 -3 8 25 0.06 1.20 -2 -8 25 25.77 2.63 -2 -8 25 20.38 1.77 -2 8 25 19.65 2.27 2 8 -25 21.95 2.10 -1 -8 25 4.27 1.29 -1 -8 25 6.28 1.57 -1 8 25 4.06 1.31 1 8 -25 2.82 1.44 0 -8 25 4.37 1.31 0 -8 25 5.27 1.55 0 8 25 7.22 1.40 0 8 -25 7.73 1.74 1 -8 25 7.97 1.64 1 -8 25 8.20 1.48 1 8 25 6.61 1.37 2 -8 25 29.91 2.65 2 8 25 25.12 2.56 2 8 25 22.99 2.51 3 -8 25 2.20 1.52 3 8 25 2.39 1.46 3 8 25 0.99 1.34 4 8 25 0.24 1.60 4 8 25 2.77 1.42 -4 -9 25 -0.83 1.38 -4 9 25 2.26 1.35 -3 -9 25 4.29 1.61 -3 -9 25 2.89 1.34 -3 9 25 5.12 1.47 -2 -9 25 1.98 1.33 -2 -9 25 5.01 1.53 -2 9 25 2.05 1.30 -1 -9 25 2.01 1.50 -1 -9 25 0.94 1.19 -1 9 25 -2.00 1.20 0 -9 25 8.77 1.68 0 -9 25 7.01 1.47 0 9 25 7.25 1.48 1 -9 25 7.33 1.53 1 -9 25 4.48 1.53 1 9 25 3.37 1.39 1 9 25 3.30 1.42 2 -9 25 47.03 3.01 2 -9 25 42.12 2.98 2 9 25 34.07 2.89 2 9 25 37.56 2.77 3 -9 25 5.81 1.89 3 9 25 9.80 1.68 3 9 25 6.62 1.62 -3 -10 25 9.12 2.55 -3 -10 25 8.44 1.53 -3 10 25 9.90 1.56 -2 -10 25 16.91 1.82 -2 -10 25 20.08 2.09 -2 10 25 19.26 1.78 -1 -10 25 14.18 1.90 -1 -10 25 12.68 1.70 -1 10 25 15.21 1.75 -1 10 25 11.88 1.72 0 -10 25 -0.65 1.37 0 -10 25 0.53 1.46 0 10 25 0.81 1.35 0 10 25 0.97 1.27 1 -10 25 0.16 1.42 1 -10 25 0.88 1.37 1 10 25 -1.22 1.35 1 10 25 0.79 1.36 2 -10 25 14.65 1.97 2 -10 25 20.16 2.15 2 10 25 15.74 1.90 2 10 25 19.22 1.96 -2 -11 25 -1.69 1.37 -2 11 25 -2.06 1.38 -2 11 25 -0.56 1.31 -1 -11 25 13.55 1.81 -1 -11 25 17.69 2.85 -1 11 25 14.19 1.83 -1 11 25 16.58 1.73 0 -11 25 4.60 1.59 0 -11 25 6.48 1.96 0 11 25 7.55 1.64 0 11 25 7.11 1.49 1 -11 25 15.48 3.00 1 -11 25 14.36 1.88 1 11 25 14.11 1.92 1 11 25 10.34 1.72 -3 0 26 0.30 0.95 -3 0 26 4.54 1.38 -2 0 26 11.30 1.69 -1 0 26 3.39 1.41 0 0 26 49.86 2.87 1 0 26 -1.61 1.27 2 0 26 14.71 1.88 3 0 26 0.02 1.42 4 0 26 36.97 2.99 -4 -1 26 21.88 1.83 -3 -1 26 2.90 0.91 -3 -1 26 2.02 1.35 -3 1 26 3.65 1.35 -2 -1 26 3.33 1.42 -2 -1 26 3.59 0.90 -2 1 26 2.85 1.38 -1 -1 26 -0.55 1.19 -1 1 26 3.49 1.36 0 -1 26 22.89 2.34 0 1 26 22.79 2.38 1 -1 26 9.29 1.61 1 1 26 10.76 1.63 2 -1 26 6.50 1.52 2 1 26 6.86 1.58 3 -1 26 3.27 1.50 3 1 26 1.50 1.50 4 -1 26 50.89 3.24 4 1 26 54.90 3.48 -5 -2 26 7.99 1.31 -4 -2 26 1.87 1.06 -3 -2 26 18.16 1.74 -3 -2 26 16.67 1.89 -3 2 26 14.14 1.72 -2 -2 26 8.15 1.07 -2 -2 26 6.93 1.49 -2 2 26 5.85 1.49 -1 -2 26 5.48 1.02 -1 -2 26 5.35 1.43 -1 2 26 4.89 1.45 0 -2 26 21.53 2.36 0 2 26 16.43 1.83 1 -2 26 12.81 1.75 1 2 26 9.34 1.69 2 -2 26 27.08 2.64 2 2 26 19.90 2.00 3 -2 26 -0.37 1.38 3 2 26 -0.22 1.40 4 -2 26 16.19 2.10 4 2 26 18.18 2.15 -5 -3 26 -0.09 1.10 -4 -3 26 -0.33 1.01 -3 -3 26 21.01 2.43 -3 -3 26 23.59 1.96 -3 3 26 22.99 2.43 -2 -3 26 8.49 1.55 -2 -3 26 8.19 1.16 -2 3 26 10.33 1.61 -1 -3 26 4.34 1.42 -1 -3 26 1.38 1.05 -1 3 26 0.01 1.27 0 -3 26 17.10 1.88 0 3 26 14.70 1.76 1 -3 26 41.22 2.76 1 3 26 35.16 2.75 2 -3 26 4.27 1.47 2 3 26 1.72 1.37 3 -3 26 10.37 1.78 3 3 26 10.24 1.73 4 -3 26 13.97 2.46 4 3 26 12.58 1.99 -5 -4 26 2.13 1.27 -3 -4 26 18.97 1.95 -3 -4 26 17.93 1.53 -3 4 26 18.26 1.81 -2 -4 26 1.87 1.06 -2 -4 26 2.80 1.36 -2 4 26 3.82 1.44 -1 -4 26 1.94 1.03 -1 -4 26 2.58 1.39 -1 4 26 0.54 1.26 0 -4 26 3.73 1.11 0 -4 26 2.85 1.47 0 4 26 -0.61 1.32 1 -4 26 40.30 2.85 1 4 26 40.55 2.79 2 -4 26 40.38 2.95 2 4 26 32.18 2.61 3 -4 26 1.69 1.46 3 4 26 0.25 1.42 4 4 26 12.65 1.89 -5 -5 26 3.15 1.36 -4 -5 26 3.43 1.27 -3 -5 26 20.05 2.01 -3 -5 26 18.15 1.58 -3 5 26 20.01 1.90 -2 -5 26 4.11 1.44 -2 -5 26 6.10 1.58 -2 5 26 5.46 1.48 -1 -5 26 4.32 1.56 -1 -5 26 -0.57 2.07 -1 5 26 0.81 1.34 0 -5 26 5.93 1.35 0 -5 26 5.73 1.57 0 5 26 3.69 1.37 1 -5 26 26.99 2.63 1 5 26 28.91 2.63 2 -5 26 7.05 1.62 2 5 26 5.79 1.52 3 -5 26 8.06 1.73 3 5 26 5.06 1.66 4 5 26 8.65 1.82 -4 -6 26 0.63 1.23 -3 -6 26 9.15 1.64 -3 -6 26 5.03 1.34 -3 6 26 4.68 1.48 -2 -6 26 10.17 1.73 -2 -6 26 14.00 1.52 -2 6 26 13.12 1.72 -1 -6 26 2.31 1.18 -1 -6 26 3.81 1.60 -1 6 26 3.63 1.39 0 -6 26 29.42 2.44 0 -6 26 32.94 2.74 0 6 26 27.34 2.59 1 -6 26 23.04 2.25 1 6 26 18.84 1.96 2 -6 26 16.82 1.91 2 6 26 13.20 1.86 3 -6 26 51.34 4.35 3 6 26 52.12 3.41 -4 -7 26 13.57 1.70 -4 7 26 16.72 1.86 -3 -7 26 1.65 1.29 -3 -7 26 2.15 1.50 -3 7 26 1.50 1.43 -2 -7 26 1.47 1.25 -2 -7 26 1.59 1.45 -2 7 26 -0.28 1.35 -1 -7 26 49.60 2.76 -1 -7 26 48.38 3.11 -1 7 26 40.73 2.81 0 -7 26 2.22 1.32 0 -7 26 2.66 1.54 0 7 -26 3.14 2.11 0 7 26 3.87 1.46 1 -7 26 4.40 1.46 1 -7 26 4.71 1.41 1 7 26 4.63 1.47 2 -7 26 5.94 1.66 2 7 26 2.47 1.53 3 7 26 -1.31 1.41 3 7 26 1.78 1.66 -3 -8 26 0.86 1.35 -3 -8 26 3.39 2.61 -3 8 26 1.85 1.45 -2 -8 26 -0.11 1.26 -2 -8 26 0.59 1.46 -2 8 26 -1.86 1.35 -1 -8 26 1.15 1.31 -1 -8 26 1.54 1.53 -1 8 26 -1.13 1.35 0 -8 26 17.45 1.81 0 -8 26 20.10 2.06 0 8 26 18.04 1.83 1 -8 26 7.09 1.57 1 -8 26 10.22 1.83 1 8 26 8.24 1.61 2 8 26 -2.86 1.41 2 8 26 -3.26 1.43 -2 -9 26 4.97 1.51 -2 9 26 6.92 1.55 -1 -9 26 32.75 2.73 -1 9 26 34.64 2.84 0 -9 26 0.90 1.40 0 9 26 0.90 1.52 1 -9 26 0.02 1.44 1 9 26 -0.98 1.42 1 9 26 -0.24 1.44 -3 0 27 53.51 3.16 -2 0 27 -1.95 1.36 -1 0 27 1.68 1.46 0 0 27 1.28 1.50 1 0 27 7.07 1.63 2 0 27 0.73 1.49 3 0 27 8.17 1.82 -3 -1 27 1.03 1.51 -3 1 27 2.32 1.48 -2 -1 27 0.56 1.38 -2 1 27 2.82 1.48 -1 -1 27 2.56 1.48 -1 1 27 1.11 1.45 0 -1 27 7.12 1.60 0 1 27 9.22 1.67 1 -1 27 94.59 4.07 1 1 27 92.46 4.02 2 -1 27 1.53 1.55 2 1 27 2.58 1.51 3 -1 27 4.74 1.90 3 1 27 7.55 1.72 -3 -2 27 16.68 1.96 -3 2 27 19.31 1.96 -2 -2 27 9.64 1.69 -2 -2 27 11.17 1.75 -2 2 27 10.44 1.79 -1 -2 27 10.86 1.75 -1 2 27 7.46 1.65 0 -2 27 0.30 1.51 0 2 27 0.65 1.43 1 -2 27 1.67 1.56 1 2 27 0.01 1.44 2 -2 27 6.26 1.52 2 2 27 3.85 1.65 3 2 27 5.87 1.81 -3 -3 27 -0.35 1.12 -3 -3 27 1.18 1.49 -3 3 27 -2.78 1.31 -2 -3 27 8.19 1.72 -2 -3 27 8.20 1.22 -2 3 27 8.72 1.68 -1 -3 27 2.59 1.53 -1 -3 27 2.97 1.16 -1 3 27 2.60 1.55 0 -3 27 30.19 2.94 0 3 27 30.67 2.74 1 -3 27 44.07 3.13 1 3 27 38.40 3.07 2 -3 27 32.80 2.94 2 3 27 24.75 2.86 3 3 27 6.53 1.92 -3 -4 27 3.59 1.60 -3 -4 27 0.52 1.32 -3 4 27 1.52 1.53 -2 -4 27 27.92 2.23 -2 -4 27 26.34 2.75 -2 4 27 30.43 2.80 -1 -4 27 19.71 2.17 -1 -4 27 25.51 2.84 -1 4 27 19.60 2.01 0 -4 27 4.86 1.60 0 4 27 2.82 1.54 1 -4 27 0.87 1.48 1 4 27 2.05 1.53 2 -4 27 7.69 1.93 2 4 27 7.83 1.80 -3 -5 27 2.62 1.66 -3 -5 27 1.03 1.29 -3 5 27 2.00 1.57 -2 -5 27 3.14 1.55 -2 -5 27 1.21 1.26 -2 5 27 2.68 1.52 -1 -5 27 15.21 1.92 -1 -5 27 13.17 1.55 -1 5 27 9.15 1.72 0 -5 27 49.06 2.77 0 -5 27 50.63 3.17 0 5 27 38.75 3.07 1 -5 27 -1.00 1.48 1 5 27 1.15 1.55 2 5 27 39.17 3.19 -2 -6 27 17.56 1.70 -2 -6 27 18.08 2.96 -2 6 27 14.48 1.93 -1 -6 27 21.85 2.38 -1 -6 27 23.03 2.60 -1 6 27 18.08 2.05 0 -6 27 8.72 2.34 0 -6 27 7.46 1.54 0 6 27 8.77 1.69 1 6 27 -1.03 1.52 -1 -7 27 0.96 1.36 -1 7 27 0.78 1.54 0 -7 27 24.60 2.76 0 7 27 25.93 2.80 -2 0 28 11.20 1.93 -1 0 28 -3.91 1.50 0 0 28 39.92 3.12 1 0 28 2.61 1.64 -2 -1 28 44.19 3.37 -2 1 28 45.05 3.38 -1 -1 28 -3.11 1.41 -1 1 28 0.14 1.60 0 -1 28 5.46 1.76 0 1 28 5.40 1.76 1 -1 28 2.88 1.79 1 1 28 4.12 1.73 -1 -2 28 -1.91 1.55 -1 2 28 -0.63 1.60 0 -2 28 11.52 2.11 0 2 28 15.95 2.04 0 0 0 0.00 0.00 ; _shelx_hkl_checksum 43503 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, -y-1/2, z-1/2' loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_site_symmetry_order _atom_site_calc_flag _atom_site_refinement_flags_posn _atom_site_refinement_flags_adp _atom_site_refinement_flags_occupancy _atom_site_disorder_assembly _atom_site_disorder_group Au1 Au 0.55342(2) 0.33253(2) 0.65455(2) 0.02263(5) Uani 1 1 d . . . . . Au2 Au 0.19467(2) 0.70931(2) 0.42881(2) 0.02189(5) Uani 1 1 d . . . . . Br1 Br 0.11064(7) 0.72561(3) 0.32102(3) 0.04203(15) Uani 1 1 d . . . . . P1 P 0.52339(12) 0.44583(6) 0.67895(6) 0.0201(2) Uani 1 1 d . . . . . P2 P 0.24279(11) 0.69462(6) 0.53236(5) 0.0185(2) Uani 1 1 d . . . . . C7 C 0.4455(4) 0.4994(2) 0.6168(2) 0.0187(9) Uani 1 1 d . . . . . C8 C 0.3089(4) 0.4974(2) 0.6088(2) 0.0183(9) Uani 1 1 d . . . . . C9 C 0.2346(5) 0.4400(2) 0.6307(2) 0.0232(10) Uani 1 1 d . . . . . H9 H 0.277135 0.402812 0.652740 0.028 Uiso 1 1 calc R U . . . C10 C 0.1047(5) 0.4372(3) 0.6207(2) 0.0269(11) Uani 1 1 d . . . . . H10 H 0.057765 0.398203 0.635280 0.032 Uiso 1 1 calc R U . . . C11 C 0.0395(5) 0.4923(3) 0.5886(2) 0.0277(11) Uani 1 1 d . . . . . H11 H -0.051358 0.490109 0.581842 0.033 Uiso 1 1 calc R U . . . C12 C 0.1050(4) 0.5483(3) 0.5672(2) 0.0228(10) Uani 1 1 d . . . . . H12 H 0.058887 0.584860 0.545970 0.027 Uiso 1 1 calc R U . . . C13 C 0.2428(4) 0.5537(2) 0.5760(2) 0.0186(9) Uani 1 1 d . . . . . C14 C 0.3154(4) 0.6098(2) 0.5529(2) 0.0168(8) Uani 1 1 d . . . . . C15 C 0.4492(4) 0.6016(2) 0.5465(2) 0.0180(9) Uani 1 1 d . . . . . C16 C 0.5231(5) 0.6476(2) 0.5093(2) 0.0219(9) Uani 1 1 d . . . . . H16 H 0.481391 0.685904 0.488556 0.026 Uiso 1 1 calc R U . . . C17 C 0.6515(5) 0.6383(3) 0.5027(2) 0.0232(10) Uani 1 1 d . . . . . H17 H 0.698359 0.670219 0.477937 0.028 Uiso 1 1 calc R U . . . C18 C 0.7154(5) 0.5811(3) 0.5326(2) 0.0245(10) Uani 1 1 d . . . . . H18 H 0.804819 0.574137 0.527015 0.029 Uiso 1 1 calc R U . . . C19 C 0.6505(4) 0.5362(3) 0.5691(2) 0.0226(10) Uani 1 1 d . . . . . H19 H 0.695326 0.498362 0.588944 0.027 Uiso 1 1 calc R U . . . C20 C 0.5154(4) 0.5445(2) 0.5786(2) 0.0178(9) Uani 1 1 d . . . . . C1V C 0.3557(5) 0.7585(3) 0.5665(2) 0.0238(10) Uani 1 1 d . . . . . C2V C 0.3711(5) 0.8217(3) 0.5364(3) 0.0312(12) Uani 1 1 d . . . . . H2V H 0.325173 0.831018 0.497470 0.037 Uiso 1 1 calc R U . . . C3V C 0.4538(6) 0.8720(3) 0.5628(3) 0.0458(16) Uani 1 1 d . . . . . H3V H 0.465106 0.915228 0.541482 0.055 Uiso 1 1 calc R U . . . C4V C 0.5191(7) 0.8595(4) 0.6194(4) 0.0549(19) Uani 1 1 d . . . . . H4V H 0.574504 0.894368 0.637400 0.066 Uiso 1 1 calc R U . . . C5V C 0.5050(6) 0.7975(4) 0.6499(3) 0.0494(18) Uani 1 1 d . . . . . H5V H 0.551332 0.789131 0.688878 0.059 Uiso 1 1 calc R U . . . C6V C 0.4228(5) 0.7459(3) 0.6245(2) 0.0341(12) Uani 1 1 d . . . . . H6V H 0.412452 0.702862 0.646150 0.041 Uiso 1 1 calc R U . . . C1W C 0.1041(5) 0.7081(2) 0.5808(2) 0.0232(10) Uani 1 1 d . . . . . C2W C -0.0099(5) 0.7347(3) 0.5527(3) 0.0290(11) Uani 1 1 d . . . . . H2W H -0.016221 0.742395 0.508209 0.035 Uiso 1 1 calc R U . . . C3W C -0.1144(5) 0.7501(3) 0.5900(3) 0.0402(14) Uani 1 1 d . . . . . H3W H -0.191376 0.768495 0.570854 0.048 Uiso 1 1 calc R U . . . C4W C -0.1060(6) 0.7386(3) 0.6542(3) 0.0400(14) Uani 1 1 d . . . . . H4W H -0.177308 0.749237 0.679265 0.048 Uiso 1 1 calc R U . . . C5W C 0.0055(6) 0.7115(3) 0.6827(3) 0.0371(13) Uani 1 1 d . . . . . H5W H 0.010252 0.703316 0.727103 0.045 Uiso 1 1 calc R U . . . C6W C 0.1110(6) 0.6963(3) 0.6461(2) 0.0296(11) Uani 1 1 d . . . . . H6W H 0.187528 0.677841 0.665677 0.036 Uiso 1 1 calc R U . . . C1Y C 0.6667(5) 0.4921(2) 0.7080(2) 0.0220(9) Uani 1 1 d . . . . . C2Y C 0.6655(5) 0.5625(3) 0.7242(3) 0.0287(11) Uani 1 1 d . . . . . H2Y H 0.589320 0.589160 0.716473 0.034 Uiso 1 1 calc R U . . . C3Y C 0.7736(6) 0.5943(3) 0.7513(3) 0.0344(12) Uani 1 1 d . . . . . H3Y H 0.770948 0.642269 0.762757 0.041 Uiso 1 1 calc R U . . . C4Y C 0.8851(5) 0.5566(3) 0.7619(3) 0.0333(12) Uani 1 1 d . . . . . H4Y H 0.959256 0.578553 0.780585 0.040 Uiso 1 1 calc R U . . . C5Y C 0.8894(5) 0.4864(3) 0.7453(2) 0.0288(11) Uani 1 1 d . . . . . H5Y H 0.966647 0.460466 0.752117 0.035 Uiso 1 1 calc R U . . . C6Y C 0.7803(5) 0.4543(3) 0.7186(2) 0.0247(10) Uani 1 1 d . . . . . H6Y H 0.783061 0.406273 0.707456 0.030 Uiso 1 1 calc R U . . . C1Z C 0.4184(5) 0.4549(3) 0.7456(2) 0.0285(11) Uani 1 1 d . . . . . C2Z C 0.3581(5) 0.5176(3) 0.7594(3) 0.0333(12) Uani 1 1 d . . . . . H2Z H 0.367485 0.556749 0.732215 0.040 Uiso 1 1 calc R U . . . C3Z C 0.2848(6) 0.5234(4) 0.8122(3) 0.0454(15) Uani 1 1 d . . . . . H3Z H 0.245712 0.566773 0.821799 0.054 Uiso 1 1 calc R U . . . C4Z C 0.2684(8) 0.4675(4) 0.8504(4) 0.066(2) Uani 1 1 d . . . . . H4Z H 0.216696 0.471641 0.886323 0.080 Uiso 1 1 calc R U . . . C5Z C 0.3259(9) 0.4048(4) 0.8373(4) 0.070(2) Uani 1 1 d . . . . . H5Z H 0.313333 0.365874 0.864332 0.084 Uiso 1 1 calc R U . . . C6Z C 0.4025(7) 0.3976(3) 0.7851(3) 0.0465(16) Uani 1 1 d . . . . . H6Z H 0.443089 0.354340 0.776504 0.056 Uiso 1 1 calc R U . . . S1 S 0.5741(3) 0.21391(19) 0.63716(18) 0.0277(5) Uani 0.782(3) 1 d D U P A 1 C1 C 0.4158(6) 0.1881(3) 0.6106(3) 0.0331(5) Uani 0.782(3) 1 d D U P A 1 C2 C 0.3023(6) 0.2205(4) 0.6207(4) 0.0366(6) Uani 0.782(3) 1 d D U P A 1 H2 H 0.301885 0.261403 0.646246 0.044 Uiso 0.782(3) 1 calc R U P A 1 C3 C 0.1862(7) 0.1952(4) 0.5944(4) 0.0389(7) Uani 0.782(3) 1 d D U P A 1 H3 H 0.107063 0.217449 0.603067 0.047 Uiso 0.782(3) 1 calc R U P A 1 C4 C 0.1883(7) 0.1382(4) 0.5561(4) 0.0393(7) Uani 0.782(3) 1 d D U P A 1 H4 H 0.110113 0.123531 0.535420 0.047 Uiso 0.782(3) 1 calc R U P A 1 C5 C 0.2993(7) 0.1005(4) 0.5459(4) 0.0386(7) Uani 0.782(3) 1 d D U P A 1 H5 H 0.296967 0.059117 0.520959 0.046 Uiso 0.782(3) 1 calc R U P A 1 C6 C 0.4146(7) 0.1252(3) 0.5734(3) 0.0363(6) Uani 0.782(3) 1 d D U P A 1 H6 H 0.492451 0.100463 0.567515 0.044 Uiso 0.782(3) 1 calc R U P A 1 Br2 Br 0.5337(4) 0.2102(3) 0.6299(3) 0.0313(5) Uani 0.218(3) 1 d . U P A 2 O1S O 0.0797(18) 0.9747(12) 0.4843(10) 0.090(4) Uani 0.335(9) 1 d D U P B 1 C1S C 0.122(3) 0.9756(14) 0.4313(12) 0.081(3) Uani 0.335(9) 1 d D U P B 1 C2S C 0.136(4) 1.0366(18) 0.393(2) 0.077(4) Uani 0.335(9) 1 d D U P B 1 H2S1 H 0.127625 1.078447 0.419467 0.116 Uiso 0.335(9) 1 calc R U P B 1 H2S2 H 0.070130 1.036970 0.358888 0.116 Uiso 0.335(9) 1 calc R U P B 1 H2S3 H 0.221895 1.036252 0.375060 0.116 Uiso 0.335(9) 1 calc R U P B 1 C3S C 0.119(4) 0.9077(16) 0.402(2) 0.084(4) Uani 0.335(9) 1 d D U P B 1 H3S1 H 0.153537 0.873004 0.432327 0.126 Uiso 0.335(9) 1 calc R U P B 1 H3S2 H 0.170480 0.908339 0.364423 0.126 Uiso 0.335(9) 1 calc R U P B 1 H3S3 H 0.029362 0.895551 0.389924 0.126 Uiso 0.335(9) 1 calc R U P B 1 O1X O 0.3182(10) 0.9819(6) 0.4504(6) 0.107(3) Uani 0.665(9) 1 d D U P B 2 C1X C 0.2131(14) 0.9808(7) 0.4225(8) 0.084(3) Uani 0.665(9) 1 d D U P B 2 C2X C 0.150(2) 0.9159(9) 0.4097(12) 0.089(4) Uani 0.665(9) 1 d D U P B 2 H2X1 H 0.212771 0.881164 0.396855 0.133 Uiso 0.665(9) 1 calc R U P B 2 H2X2 H 0.084105 0.922272 0.375540 0.133 Uiso 0.665(9) 1 calc R U P B 2 H2X3 H 0.108389 0.899715 0.448052 0.133 Uiso 0.665(9) 1 calc R U P B 2 C3X C 0.1686(16) 1.0434(9) 0.3915(11) 0.075(3) Uani 0.665(9) 1 d D U P B 2 H3X1 H 0.209279 1.084007 0.412265 0.112 Uiso 0.665(9) 1 calc R U P B 2 H3X2 H 0.074877 1.046797 0.394169 0.112 Uiso 0.665(9) 1 calc R U P B 2 H3X3 H 0.191268 1.042130 0.346871 0.112 Uiso 0.665(9) 1 calc R U P B 2 loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Au1 0.03153(11) 0.01627(9) 0.01981(9) 0.00225(6) -0.00274(7) -0.00051(7) Au2 0.02896(10) 0.02218(9) 0.01416(9) 0.00032(6) -0.00399(7) 0.00257(7) Br1 0.0655(4) 0.0366(3) 0.0228(3) -0.0001(2) -0.0135(3) 0.0052(3) P1 0.0243(6) 0.0174(5) 0.0183(6) 0.0013(4) -0.0027(5) 0.0005(5) P2 0.0206(6) 0.0212(5) 0.0135(5) -0.0006(4) -0.0004(4) 0.0032(4) C7 0.020(2) 0.018(2) 0.018(2) -0.0012(17) -0.0027(17) 0.0037(17) C8 0.019(2) 0.019(2) 0.016(2) -0.0039(17) 0.0007(17) -0.0020(17) C9 0.029(3) 0.023(2) 0.018(2) -0.0012(18) -0.0009(19) -0.0001(19) C10 0.026(3) 0.028(2) 0.028(3) -0.004(2) 0.002(2) -0.008(2) C11 0.019(2) 0.038(3) 0.026(3) -0.003(2) -0.0014(19) -0.002(2) C12 0.020(2) 0.027(2) 0.021(2) -0.0028(19) -0.0038(18) 0.0022(19) C13 0.020(2) 0.022(2) 0.014(2) -0.0027(17) -0.0011(17) 0.0018(17) C14 0.019(2) 0.023(2) 0.0089(19) -0.0004(16) -0.0028(16) 0.0036(17) C15 0.021(2) 0.020(2) 0.013(2) 0.0007(16) -0.0012(16) 0.0030(17) C16 0.027(2) 0.025(2) 0.014(2) -0.0006(18) 0.0004(18) 0.0040(19) C17 0.023(2) 0.029(2) 0.018(2) -0.0002(19) 0.0024(18) 0.0007(19) C18 0.020(2) 0.032(3) 0.021(2) -0.001(2) 0.0009(18) 0.005(2) C19 0.023(2) 0.026(2) 0.019(2) -0.0018(18) -0.0009(18) 0.0069(19) C20 0.019(2) 0.020(2) 0.015(2) -0.0010(17) -0.0015(16) 0.0009(17) C1V 0.022(2) 0.030(2) 0.019(2) -0.0085(19) 0.0023(18) 0.002(2) C2V 0.037(3) 0.032(3) 0.026(3) -0.008(2) 0.010(2) -0.004(2) C3V 0.051(4) 0.040(3) 0.047(4) -0.017(3) 0.015(3) -0.019(3) C4V 0.048(4) 0.065(5) 0.052(4) -0.031(4) 0.009(3) -0.023(3) C5V 0.039(3) 0.080(5) 0.029(3) -0.028(3) -0.006(3) -0.001(3) C6V 0.035(3) 0.048(3) 0.019(2) -0.008(2) -0.003(2) 0.004(3) C1W 0.027(2) 0.021(2) 0.022(2) -0.0012(18) 0.0034(19) 0.0028(19) C2W 0.026(3) 0.030(3) 0.031(3) 0.000(2) 0.001(2) 0.005(2) C3W 0.024(3) 0.038(3) 0.059(4) 0.000(3) 0.008(3) 0.008(2) C4W 0.039(3) 0.031(3) 0.052(4) -0.006(3) 0.028(3) 0.003(2) C5W 0.047(3) 0.034(3) 0.032(3) -0.002(2) 0.021(3) 0.000(3) C6W 0.039(3) 0.029(3) 0.021(3) -0.002(2) 0.005(2) 0.006(2) C1Y 0.027(2) 0.023(2) 0.016(2) 0.0012(17) -0.0026(18) -0.0004(19) C2Y 0.029(3) 0.023(2) 0.033(3) -0.003(2) -0.006(2) 0.002(2) C3Y 0.042(3) 0.027(3) 0.034(3) -0.008(2) -0.004(2) -0.002(2) C4Y 0.034(3) 0.037(3) 0.028(3) -0.005(2) -0.008(2) -0.011(2) C5Y 0.027(3) 0.034(3) 0.025(3) 0.003(2) -0.004(2) 0.001(2) C6Y 0.028(3) 0.025(2) 0.021(2) 0.0012(19) -0.0035(19) 0.000(2) C1Z 0.034(3) 0.032(3) 0.019(2) 0.000(2) -0.002(2) -0.003(2) C2Z 0.034(3) 0.040(3) 0.026(3) -0.002(2) -0.003(2) 0.002(2) C3Z 0.046(4) 0.052(4) 0.039(3) -0.013(3) 0.012(3) -0.006(3) C4Z 0.084(6) 0.064(5) 0.054(5) -0.016(4) 0.041(4) -0.020(4) C5Z 0.104(7) 0.061(5) 0.048(4) 0.009(4) 0.035(4) -0.019(5) C6Z 0.071(5) 0.035(3) 0.035(3) 0.006(3) 0.016(3) -0.008(3) S1 0.0357(14) 0.0202(7) 0.0273(9) 0.0046(6) 0.0024(10) -0.0002(10) C1 0.0426(14) 0.0257(8) 0.0312(10) 0.0055(8) 0.0033(11) -0.0005(11) C2 0.0446(15) 0.0303(11) 0.0349(13) 0.0064(11) 0.0023(12) -0.0009(12) C3 0.0460(16) 0.0334(12) 0.0371(14) 0.0071(12) 0.0013(13) -0.0010(13) C4 0.0463(16) 0.0343(13) 0.0372(14) 0.0068(12) 0.0017(13) -0.0020(13) C5 0.0464(16) 0.0333(12) 0.0363(14) 0.0054(12) 0.0023(13) -0.0028(13) C6 0.0450(15) 0.0300(11) 0.0339(12) 0.0050(10) 0.0028(12) -0.0023(12) Br2 0.0444(16) 0.0211(8) 0.0287(10) 0.0037(7) 0.0060(12) 0.0013(12) O1S 0.078(8) 0.111(8) 0.083(8) 0.009(7) 0.004(7) -0.029(7) C1S 0.064(7) 0.091(6) 0.089(6) 0.019(5) 0.002(6) -0.009(6) C2S 0.061(8) 0.089(7) 0.081(7) 0.024(6) -0.001(7) -0.005(7) C3S 0.060(8) 0.093(7) 0.098(7) 0.016(7) 0.000(7) 0.001(7) O1X 0.070(6) 0.088(6) 0.160(8) 0.039(6) -0.022(6) -0.002(5) C1X 0.059(6) 0.090(5) 0.101(5) 0.025(5) -0.003(5) 0.000(5) C2X 0.064(8) 0.100(7) 0.103(7) 0.014(6) 0.003(6) 0.006(6) C3X 0.062(8) 0.089(6) 0.073(6) 0.025(5) 0.005(6) -0.009(5) 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' P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Br Br -0.2901 2.4595 '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' 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 _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag P1 Au1 S1 175.01(10) . . ? P1 Au1 Br2 167.08(12) . . ? P1 Au1 Au2 118.29(3) . 3_666 ? S1 Au1 Au2 66.26(9) . 3_666 ? Br2 Au1 Au2 73.28(13) . 3_666 ? P2 Au2 Br1 171.78(4) . . ? P2 Au2 Au1 109.71(3) . 3_666 ? Br1 Au2 Au1 78.214(18) . 3_666 ? C1Y P1 C1Z 101.5(2) . . ? C1Y P1 C7 107.6(2) . . ? C1Z P1 C7 103.9(2) . . ? C1Y P1 Au1 115.28(16) . . ? C1Z P1 Au1 111.14(18) . . ? C7 P1 Au1 115.89(15) . . ? C1W P2 C1V 101.3(2) . . ? C1W P2 C14 108.7(2) . . ? C1V P2 C14 104.3(2) . . ? C1W P2 Au2 112.30(17) . . ? C1V P2 Au2 114.63(17) . . ? C14 P2 Au2 114.56(14) . . ? C20 C7 C8 119.0(4) . . ? C20 C7 P1 122.2(3) . . ? C8 C7 P1 118.7(3) . . ? C7 C8 C9 122.1(4) . . ? C7 C8 C13 119.5(4) . . ? C9 C8 C13 118.4(4) . . ? C10 C9 C8 121.7(5) . . ? C10 C9 H9 119.2 . . ? C8 C9 H9 119.2 . . ? C9 C10 C11 120.0(5) . . ? C9 C10 H10 120.0 . . ? C11 C10 H10 120.0 . . ? C12 C11 C10 120.8(5) . . ? C12 C11 H11 119.6 . . ? C10 C11 H11 119.6 . . ? C11 C12 C13 121.5(4) . . ? C11 C12 H12 119.2 . . ? C13 C12 H12 119.2 . . ? C14 C13 C8 118.9(4) . . ? C14 C13 C12 123.5(4) . . ? C8 C13 C12 117.5(4) . . ? C15 C14 C13 119.4(4) . . ? C15 C14 P2 118.3(3) . . ? C13 C14 P2 122.3(3) . . ? C14 C15 C16 122.6(4) . . ? C14 C15 C20 119.5(4) . . ? C16 C15 C20 117.9(4) . . ? C17 C16 C15 122.0(4) . . ? C17 C16 H16 119.0 . . ? C15 C16 H16 119.0 . . ? C16 C17 C18 120.0(5) . . ? C16 C17 H17 120.0 . . ? C18 C17 H17 120.0 . . ? C19 C18 C17 120.6(4) . . ? C19 C18 H18 119.7 . . ? C17 C18 H18 119.7 . . ? C18 C19 C20 121.6(4) . . ? C18 C19 H19 119.2 . . ? C20 C19 H19 119.2 . . ? C7 C20 C19 123.0(4) . . ? C7 C20 C15 119.1(4) . . ? C19 C20 C15 117.9(4) . . ? C2V C1V C6V 119.2(5) . . ? C2V C1V P2 119.4(4) . . ? C6V C1V P2 121.3(4) . . ? C1V C2V C3V 120.2(6) . . ? C1V C2V H2V 119.9 . . ? C3V C2V H2V 119.9 . . ? C4V C3V C2V 120.3(6) . . ? C4V C3V H3V 119.8 . . ? C2V C3V H3V 119.8 . . ? C5V C4V C3V 120.3(6) . . ? C5V C4V H4V 119.8 . . ? C3V C4V H4V 119.8 . . ? C4V C5V C6V 120.6(6) . . ? C4V C5V H5V 119.7 . . ? C6V C5V H5V 119.7 . . ? C5V C6V C1V 119.2(6) . . ? C5V C6V H6V 120.4 . . ? C1V C6V H6V 120.4 . . ? C6W C1W C2W 119.1(5) . . ? C6W C1W P2 121.5(4) . . ? C2W C1W P2 119.3(4) . . ? C3W C2W C1W 120.1(5) . . ? C3W C2W H2W 120.0 . . ? C1W C2W H2W 120.0 . . ? C4W C3W C2W 120.1(5) . . ? C4W C3W H3W 119.9 . . ? C2W C3W H3W 119.9 . . ? C3W C4W C5W 120.6(5) . . ? C3W C4W H4W 119.7 . . ? C5W C4W H4W 119.7 . . ? C4W C5W C6W 119.9(5) . . ? C4W C5W H5W 120.0 . . ? C6W C5W H5W 120.0 . . ? C5W C6W C1W 120.1(5) . . ? C5W C6W H6W 119.9 . . ? C1W C6W H6W 119.9 . . ? C2Y C1Y C6Y 118.6(5) . . ? C2Y C1Y P1 122.7(4) . . ? C6Y C1Y P1 118.6(4) . . ? C3Y C2Y C1Y 120.9(5) . . ? C3Y C2Y H2Y 119.6 . . ? C1Y C2Y H2Y 119.6 . . ? C4Y C3Y C2Y 120.2(5) . . ? C4Y C3Y H3Y 119.9 . . ? C2Y C3Y H3Y 119.9 . . ? C3Y C4Y C5Y 120.1(5) . . ? C3Y C4Y H4Y 120.0 . . ? C5Y C4Y H4Y 120.0 . . ? C4Y C5Y C6Y 119.7(5) . . ? C4Y C5Y H5Y 120.1 . . ? C6Y C5Y H5Y 120.1 . . ? C5Y C6Y C1Y 120.6(5) . . ? C5Y C6Y H6Y 119.7 . . ? C1Y C6Y H6Y 119.7 . . ? C2Z C1Z C6Z 119.4(5) . . ? C2Z C1Z P1 122.1(4) . . ? C6Z C1Z P1 118.4(4) . . ? C3Z C2Z C1Z 120.4(6) . . ? C3Z C2Z H2Z 119.8 . . ? C1Z C2Z H2Z 119.8 . . ? C4Z C3Z C2Z 120.3(6) . . ? C4Z C3Z H3Z 119.8 . . ? C2Z C3Z H3Z 119.8 . . ? C3Z C4Z C5Z 120.3(7) . . ? C3Z C4Z H4Z 119.8 . . ? C5Z C4Z H4Z 119.8 . . ? C4Z C5Z C6Z 120.8(7) . . ? C4Z C5Z H5Z 119.6 . . ? C6Z C5Z H5Z 119.6 . . ? C1Z C6Z C5Z 118.8(6) . . ? C1Z C6Z H6Z 120.6 . . ? C5Z C6Z H6Z 120.6 . . ? C1 S1 Au1 103.3(3) . . ? C2 C1 C6 118.7(6) . . ? C2 C1 S1 128.3(5) . . ? C6 C1 S1 113.0(5) . . ? C1 C2 C3 121.5(7) . . ? C1 C2 H2 119.3 . . ? C3 C2 H2 119.3 . . ? C4 C3 C2 118.8(7) . . ? C4 C3 H3 120.6 . . ? C2 C3 H3 120.6 . . ? C3 C4 C5 123.0(7) . . ? C3 C4 H4 118.5 . . ? C5 C4 H4 118.5 . . ? C4 C5 C6 117.7(7) . . ? C4 C5 H5 121.1 . . ? C6 C5 H5 121.1 . . ? C5 C6 C1 120.1(6) . . ? C5 C6 H6 120.0 . . ? C1 C6 H6 120.0 . . ? O1S C1S C2S 125(3) . . ? O1S C1S C3S 112(3) . . ? C2S C1S C3S 120(2) . . ? C1S C2S H2S1 109.5 . . ? C1S C2S H2S2 109.5 . . ? H2S1 C2S H2S2 109.5 . . ? C1S C2S H2S3 109.5 . . ? H2S1 C2S H2S3 109.5 . . ? H2S2 C2S H2S3 109.5 . . ? C1S C3S H3S1 109.5 . . ? C1S C3S H3S2 109.5 . . ? H3S1 C3S H3S2 109.5 . . ? C1S C3S H3S3 109.5 . . ? H3S1 C3S H3S3 109.5 . . ? H3S2 C3S H3S3 109.5 . . ? O1X C1X C2X 120.2(13) . . ? O1X C1X C3X 118.3(14) . . ? C2X C1X C3X 120.2(14) . . ? C1X C2X H2X1 109.5 . . ? C1X C2X H2X2 109.5 . . ? H2X1 C2X H2X2 109.5 . . ? C1X C2X H2X3 109.5 . . ? H2X1 C2X H2X3 109.5 . . ? H2X2 C2X H2X3 109.5 . . ? C1X C3X H3X1 109.5 . . ? C1X C3X H3X2 109.5 . . ? H3X1 C3X H3X2 109.5 . . ? C1X C3X H3X3 109.5 . . ? H3X1 C3X H3X3 109.5 . . ? H3X2 C3X H3X3 109.5 . . ? loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Au1 P1 2.2527(12) . ? Au1 S1 2.310(4) . ? Au1 Br2 2.405(6) . ? Au1 Au2 3.3084(3) 3_666 ? Au2 P2 2.2402(12) . ? Au2 Br1 2.4243(6) . ? P1 C1Y 1.818(5) . ? P1 C1Z 1.822(5) . ? P1 C7 1.828(5) . ? P2 C1W 1.817(5) . ? P2 C1V 1.822(5) . ? P2 C14 1.834(4) . ? C7 C20 1.401(6) . ? C7 C8 1.424(6) . ? C8 C9 1.429(6) . ? C8 C13 1.440(6) . ? C9 C10 1.359(7) . ? C9 H9 0.9500 . ? C10 C11 1.412(7) . ? C10 H10 0.9500 . ? C11 C12 1.356(7) . ? C11 H11 0.9500 . ? C12 C13 1.440(6) . ? C12 H12 0.9500 . ? C13 C14 1.411(6) . ? C14 C15 1.410(6) . ? C15 C16 1.424(7) . ? C15 C20 1.446(6) . ? C16 C17 1.358(7) . ? C16 H16 0.9500 . ? C17 C18 1.418(7) . ? C17 H17 0.9500 . ? C18 C19 1.350(7) . ? C18 H18 0.9500 . ? C19 C20 1.434(6) . ? C19 H19 0.9500 . ? C1V C2V 1.379(7) . ? C1V C6V 1.406(7) . ? C2V C3V 1.392(8) . ? C2V H2V 0.9500 . ? C3V C4V 1.372(10) . ? C3V H3V 0.9500 . ? C4V C5V 1.362(11) . ? C4V H4V 0.9500 . ? C5V C6V 1.398(8) . ? C5V H5V 0.9500 . ? C6V H6V 0.9500 . ? C1W C6W 1.395(7) . ? C1W C2W 1.400(7) . ? C2W C3W 1.396(8) . ? C2W H2W 0.9500 . ? C3W C4W 1.371(9) . ? C3W H3W 0.9500 . ? C4W C5W 1.385(9) . ? C4W H4W 0.9500 . ? C5W C6W 1.395(8) . ? C5W H5W 0.9500 . ? C6W H6W 0.9500 . ? C1Y C2Y 1.390(7) . ? C1Y C6Y 1.395(7) . ? C2Y C3Y 1.382(7) . ? C2Y H2Y 0.9500 . ? C3Y C4Y 1.375(8) . ? C3Y H3Y 0.9500 . ? C4Y C5Y 1.389(8) . ? C4Y H4Y 0.9500 . ? C5Y C6Y 1.389(7) . ? C5Y H5Y 0.9500 . ? C6Y H6Y 0.9500 . ? C1Z C2Z 1.389(8) . ? C1Z C6Z 1.390(8) . ? C2Z C3Z 1.378(8) . ? C2Z H2Z 0.9500 . ? C3Z C4Z 1.354(10) . ? C3Z H3Z 0.9500 . ? C4Z C5Z 1.372(11) . ? C4Z H4Z 0.9500 . ? C5Z C6Z 1.392(10) . ? C5Z H5Z 0.9500 . ? C6Z H6Z 0.9500 . ? S1 C1 1.787(7) . ? C1 C2 1.356(8) . ? C1 C6 1.437(8) . ? C2 C3 1.395(9) . ? C2 H2 0.9500 . ? C3 C4 1.358(9) . ? C3 H3 0.9500 . ? C4 C5 1.385(9) . ? C4 H4 0.9500 . ? C5 C6 1.393(9) . ? C5 H5 0.9500 . ? C6 H6 0.9500 . ? O1S C1S 1.21(2) . ? C1S C2S 1.429(17) . ? C1S C3S 1.437(18) . ? C2S H2S1 0.9800 . ? C2S H2S2 0.9800 . ? C2S H2S3 0.9800 . ? C3S H3S1 0.9800 . ? C3S H3S2 0.9800 . ? C3S H3S3 0.9800 . ? O1X C1X 1.221(15) . ? C1X C2X 1.427(14) . ? C1X C3X 1.432(14) . ? C2X H2X1 0.9800 . ? C2X H2X2 0.9800 . ? C2X H2X3 0.9800 . ? C3X H3X1 0.9800 . ? C3X H3X2 0.9800 . ? C3X H3X3 0.9800 . ? loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag C1Y P1 C7 C20 29.4(4) . . . . ? C1Z P1 C7 C20 136.5(4) . . . . ? Au1 P1 C7 C20 -101.3(4) . . . . ? C1Y P1 C7 C8 -147.7(3) . . . . ? C1Z P1 C7 C8 -40.6(4) . . . . ? Au1 P1 C7 C8 81.6(4) . . . . ? C20 C7 C8 C9 160.6(4) . . . . ? P1 C7 C8 C9 -22.2(6) . . . . ? C20 C7 C8 C13 -17.3(6) . . . . ? P1 C7 C8 C13 160.0(3) . . . . ? C7 C8 C9 C10 -177.3(5) . . . . ? C13 C8 C9 C10 0.6(7) . . . . ? C8 C9 C10 C11 -0.7(7) . . . . ? C9 C10 C11 C12 0.2(8) . . . . ? C10 C11 C12 C13 0.4(7) . . . . ? C7 C8 C13 C14 -0.5(6) . . . . ? C9 C8 C13 C14 -178.5(4) . . . . ? C7 C8 C13 C12 177.9(4) . . . . ? C9 C8 C13 C12 0.0(6) . . . . ? C11 C12 C13 C14 178.0(5) . . . . ? C11 C12 C13 C8 -0.5(7) . . . . ? C8 C13 C14 C15 17.3(6) . . . . ? C12 C13 C14 C15 -161.1(4) . . . . ? C8 C13 C14 P2 -161.3(3) . . . . ? C12 C13 C14 P2 20.3(6) . . . . ? C1W P2 C14 C15 -150.2(3) . . . . ? C1V P2 C14 C15 -42.8(4) . . . . ? Au2 P2 C14 C15 83.3(3) . . . . ? C1W P2 C14 C13 28.4(4) . . . . ? C1V P2 C14 C13 135.8(4) . . . . ? Au2 P2 C14 C13 -98.1(4) . . . . ? C13 C14 C15 C16 163.6(4) . . . . ? P2 C14 C15 C16 -17.8(6) . . . . ? C13 C14 C15 C20 -16.4(6) . . . . ? P2 C14 C15 C20 162.2(3) . . . . ? C14 C15 C16 C17 -178.8(4) . . . . ? C20 C15 C16 C17 1.1(7) . . . . ? C15 C16 C17 C18 0.7(7) . . . . ? C16 C17 C18 C19 -1.5(7) . . . . ? C17 C18 C19 C20 0.3(7) . . . . ? C8 C7 C20 C19 -161.0(4) . . . . ? P1 C7 C20 C19 21.9(6) . . . . ? C8 C7 C20 C15 18.3(6) . . . . ? P1 C7 C20 C15 -158.9(3) . . . . ? C18 C19 C20 C7 -179.2(5) . . . . ? C18 C19 C20 C15 1.5(7) . . . . ? C14 C15 C20 C7 -1.6(6) . . . . ? C16 C15 C20 C7 178.5(4) . . . . ? C14 C15 C20 C19 177.7(4) . . . . ? C16 C15 C20 C19 -2.2(6) . . . . ? C1W P2 C1V C2V -100.0(4) . . . . ? C14 P2 C1V C2V 147.2(4) . . . . ? Au2 P2 C1V C2V 21.2(4) . . . . ? C1W P2 C1V C6V 76.9(4) . . . . ? C14 P2 C1V C6V -35.9(5) . . . . ? Au2 P2 C1V C6V -162.0(4) . . . . ? C6V C1V C2V C3V 1.0(8) . . . . ? P2 C1V C2V C3V 177.9(4) . . . . ? C1V C2V C3V C4V -1.0(9) . . . . ? C2V C3V C4V C5V 0.8(10) . . . . ? C3V C4V C5V C6V -0.7(10) . . . . ? C4V C5V C6V C1V 0.7(9) . . . . ? C2V C1V C6V C5V -0.8(8) . . . . ? P2 C1V C6V C5V -177.7(4) . . . . ? C1V P2 C1W C6W -62.2(4) . . . . ? C14 P2 C1W C6W 47.3(5) . . . . ? Au2 P2 C1W C6W 175.1(4) . . . . ? C1V P2 C1W C2W 114.0(4) . . . . ? C14 P2 C1W C2W -136.5(4) . . . . ? Au2 P2 C1W C2W -8.7(4) . . . . ? C6W C1W C2W C3W 0.8(8) . . . . ? P2 C1W C2W C3W -175.4(4) . . . . ? C1W C2W C3W C4W -0.5(9) . . . . ? C2W C3W C4W C5W -0.2(9) . . . . ? C3W C4W C5W C6W 0.5(9) . . . . ? C4W C5W C6W C1W -0.2(8) . . . . ? C2W C1W C6W C5W -0.5(8) . . . . ? P2 C1W C6W C5W 175.7(4) . . . . ? C1Z P1 C1Y C2Y -60.9(5) . . . . ? C7 P1 C1Y C2Y 47.8(5) . . . . ? Au1 P1 C1Y C2Y 178.9(4) . . . . ? C1Z P1 C1Y C6Y 114.6(4) . . . . ? C7 P1 C1Y C6Y -136.6(4) . . . . ? Au1 P1 C1Y C6Y -5.6(4) . . . . ? C6Y C1Y C2Y C3Y -1.3(8) . . . . ? P1 C1Y C2Y C3Y 174.3(4) . . . . ? C1Y C2Y C3Y C4Y 1.0(9) . . . . ? C2Y C3Y C4Y C5Y 0.0(9) . . . . ? C3Y C4Y C5Y C6Y -0.7(8) . . . . ? C4Y C5Y C6Y C1Y 0.4(8) . . . . ? C2Y C1Y C6Y C5Y 0.6(7) . . . . ? P1 C1Y C6Y C5Y -175.1(4) . . . . ? C1Y P1 C1Z C2Z 74.1(5) . . . . ? C7 P1 C1Z C2Z -37.5(5) . . . . ? Au1 P1 C1Z C2Z -162.8(4) . . . . ? C1Y P1 C1Z C6Z -103.6(5) . . . . ? C7 P1 C1Z C6Z 144.8(5) . . . . ? Au1 P1 C1Z C6Z 19.5(5) . . . . ? C6Z C1Z C2Z C3Z 1.0(9) . . . . ? P1 C1Z C2Z C3Z -176.6(5) . . . . ? C1Z C2Z C3Z C4Z -1.6(10) . . . . ? C2Z C3Z C4Z C5Z 0.9(12) . . . . ? C3Z C4Z C5Z C6Z 0.3(14) . . . . ? C2Z C1Z C6Z C5Z 0.1(10) . . . . ? P1 C1Z C6Z C5Z 177.9(6) . . . . ? C4Z C5Z C6Z C1Z -0.8(13) . . . . ? Au1 S1 C1 C2 -22.8(7) . . . . ? Au1 S1 C1 C6 156.4(5) . . . . ? C6 C1 C2 C3 -1.8(11) . . . . ? S1 C1 C2 C3 177.3(6) . . . . ? C1 C2 C3 C4 -2.3(11) . . . . ? C2 C3 C4 C5 5.3(11) . . . . ? C3 C4 C5 C6 -3.9(11) . . . . ? C4 C5 C6 C1 -0.4(10) . . . . ? C2 C1 C6 C5 3.1(10) . . . . ? S1 C1 C6 C5 -176.1(6) . . . . ?