#------------------------------------------------------------------------------ #$Date: 2021-10-06 18:40:04 +0300 (Wed, 06 Oct 2021) $ #$Revision: 269722 $ #$URL: file:///home/coder/svn-repositories/cod/cif/7/70/82/7708237.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_7708237 loop_ _publ_author_name 'Shmelev, Nikita Y.' 'Okubazghi, Tesfu H.' 'Abramov, Pavel A.' 'Komarov, Vladislav Y.' 'Rakhmanova, Mariana I.' 'Novikov, Alexander S.' 'Gushchin, Artem L.' _publ_section_title ; Intramolecular aurophilic interactions in dinuclear gold(I) complexes with twisted bridging 2,2'-bipyridine ligands. ; _journal_issue 36 _journal_name_full 'Dalton transactions (Cambridge, England : 2003)' _journal_page_first 12448 _journal_page_last 12456 _journal_paper_doi 10.1039/d1dt02164h _journal_volume 50 _journal_year 2021 _chemical_formula_sum 'C56 H54 Au2 F6 N2 O6 P2 S2' _chemical_formula_weight 1485.00 _space_group_crystal_system monoclinic _space_group_IT_number 14 _space_group_name_Hall '-P 2ybc' _space_group_name_H-M_alt 'P 1 21/c 1' _atom_sites_solution_hydrogens geom _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _audit_creation_method SHELXL-2017/1 _audit_update_record ; 2021-05-24 deposited with the CCDC. 2021-08-17 downloaded from the CCDC. ; _cell_angle_alpha 90 _cell_angle_beta 90.35(3) _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 13.399(3) _cell_length_b 20.709(4) _cell_length_c 20.441(4) _cell_measurement_reflns_used 9945 _cell_measurement_temperature 150(2) _cell_measurement_theta_max 30.4868 _cell_measurement_theta_min 2.4859 _cell_volume 5672(2) _computing_cell_refinement 'SAINT (Bruker-AXS, 2004)' _computing_data_collection 'APEX2 (Bruker-AXS, 2004)' _computing_data_reduction 'SAINT (Bruker-AXS, 2004)' _computing_molecular_graphics 'ShelXle (H\"ubschle, 2011)' _computing_publication_material 'CIFTAB-2014 (Sheldrick, 2014)' _computing_structure_refinement 'SHELXL-2014 (Sheldrick, 2014)' _computing_structure_solution 'SHELXS-2014 (Sheldrick, 2014)' _diffrn_ambient_temperature 150(2) _diffrn_detector_area_resol_mean 25 _diffrn_measured_fraction_theta_full 0.999 _diffrn_measured_fraction_theta_max 0.998 _diffrn_measurement_device 'four-circle diffractometer' _diffrn_measurement_device_type 'Bruker D8 Venture' _diffrn_measurement_method '\f and \w scans' _diffrn_radiation_monochromator graphite _diffrn_radiation_probe x-ray _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0569 _diffrn_reflns_av_unetI/netI 0.0613 _diffrn_reflns_Laue_measured_fraction_full 0.999 _diffrn_reflns_Laue_measured_fraction_max 0.998 _diffrn_reflns_limit_h_max 19 _diffrn_reflns_limit_h_min -17 _diffrn_reflns_limit_k_max 29 _diffrn_reflns_limit_k_min -29 _diffrn_reflns_limit_l_max 27 _diffrn_reflns_limit_l_min -29 _diffrn_reflns_number 65621 _diffrn_reflns_point_group_measured_fraction_full 0.999 _diffrn_reflns_point_group_measured_fraction_max 0.998 _diffrn_reflns_theta_full 25.500 _diffrn_reflns_theta_max 30.525 _diffrn_reflns_theta_min 1.967 _diffrn_source 'sealed X-ray tube' _exptl_absorpt_coefficient_mu 5.367 _exptl_absorpt_correction_T_max 0.7461 _exptl_absorpt_correction_T_min 0.5415 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details 'SADABS (Bruker-AXS, 2004)' _exptl_crystal_colour colorless _exptl_crystal_density_diffrn 1.739 _exptl_crystal_description block _exptl_crystal_F_000 2904 _exptl_crystal_size_max 0.150 _exptl_crystal_size_mid 0.120 _exptl_crystal_size_min 0.120 _refine_diff_density_max 2.292 _refine_diff_density_min -1.658 _refine_diff_density_rms 0.168 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.048 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 691 _refine_ls_number_reflns 17312 _refine_ls_number_restraints 18 _refine_ls_restrained_S_all 1.050 _refine_ls_R_factor_all 0.0675 _refine_ls_R_factor_gt 0.0427 _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^)+(0.0260P)^2^+15.2597P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0826 _refine_ls_wR_factor_ref 0.0875 _reflns_Friedel_coverage 0.000 _reflns_number_gt 13123 _reflns_number_total 17312 _reflns_threshold_expression >2\s(I) _cod_data_source_file d1dt02164h2.cif _cod_data_source_block NS209 _cod_depositor_comments 'Adding full bibliography for 7708233--7708237.cif.' _cod_original_sg_symbol_H-M 'P 21/c' _cod_database_code 7708237 _shelx_shelxl_version_number 2017/1 _shelx_space_group_comment ; The symmetry employed for this shelxl refinement is uniquely defined by the following loop, which should always be used as a source of symmetry information in preference to the above space-group names. They are only intended as comments. ; _shelx_estimated_absorpt_t_min 0.500 _shelx_estimated_absorpt_t_max 0.565 _shelx_res_file ; TITL ns209_xxk_sp_a.res in P2(1)/c 1_a.res created by SHELXL-2017/1 at 15:18:21 on 19-Apr-2021 REM Old TITL NS209_xxK_SP in P2(1)/c REM SHELXT solution in P2(1)/c REM R1 0.075, Rweak 0.007, Alpha 0.056, Orientation as input REM Formula found by SHELXT: C55 N3 O6 F6 S Cl3 Au2 CELL 0.71073 13.3995 20.7086 20.4413 90 90.351 90 ZERR 4 0.0027 0.0041 0.0041 0 0.03 0 LATT 1 SYMM -X,0.5+Y,0.5-Z SFAC C H Au F N O P S UNIT 224 216 8 24 8 24 8 8 TEMP -123 L.S. 10 PLAN 8 list 4 BOND $H fmap 2 53 acta 51 OMIT 0 OMIT 1 1 0 OMIT 1 0 0 OMIT 6 6 8 OMIT -1 11 4 OMIT 2 13 0 OMIT -2 3 14 OMIT 2 7 0 OMIT 5 3 11 OMIT 2 15 1 OMIT 6 8 9 OMIT 8 5 8 SIMU 0.01 0.02 C6 C7 C8 C9 SIZE 0.15 0.12 0.12 WGHT 0.026000 15.259700 FVAR 0.12958 AU1 3 0.458067 0.658486 0.361899 11.00000 0.01927 0.01986 = 0.01946 0.00190 0.00183 0.00344 O1 6 0.612943 0.818020 0.533998 11.00000 0.03168 0.03817 = 0.02248 -0.00228 -0.00659 -0.00442 S1 8 0.543980 0.805377 0.481301 11.00000 0.02992 0.02837 = 0.01485 -0.00082 -0.00092 -0.00597 F1 4 0.486163 0.925566 0.497019 11.00000 0.05253 0.02404 = 0.04030 0.00337 -0.00721 -0.00642 C1 1 0.284397 0.732422 0.413536 11.00000 0.02124 0.02565 = 0.01305 0.00174 0.00314 -0.00090 AFIX 43 H01P 2 0.297715 0.707128 0.451366 11.00000 -1.20000 AFIX 0 N1 5 0.349707 0.731008 0.363843 11.00000 0.01507 0.02135 = 0.01381 -0.00159 0.00160 0.00018 P1 7 0.557200 0.572251 0.352341 11.00000 0.01949 0.02065 = 0.02026 0.00145 0.00087 0.00252 AU2 3 0.251166 0.691798 0.185377 11.00000 0.02062 0.02103 = 0.01878 -0.00264 0.00004 -0.00396 O2 6 0.490317 0.744856 0.486705 11.00000 0.03885 0.02480 = 0.03078 0.00168 -0.00699 -0.00702 S2 8 0.188942 0.842310 0.083642 11.00000 0.02826 0.03089 = 0.01940 0.00090 -0.00171 -0.00023 F2 4 0.395307 0.856349 0.547483 11.00000 0.04785 0.04033 = 0.05333 0.01588 0.02193 0.01010 C2 1 0.198920 0.769265 0.411456 11.00000 0.02144 0.02755 = 0.01924 -0.00085 0.00508 0.00088 AFIX 43 H2 2 0.155561 0.769734 0.448049 11.00000 -1.20000 AFIX 0 N2 5 0.374801 0.753026 0.196632 11.00000 0.02141 0.01735 = 0.01887 -0.00029 0.00102 -0.00272 P2 7 0.145372 0.609146 0.184301 11.00000 0.01775 0.02023 = 0.02029 -0.00240 -0.00127 -0.00131 F4 4 0.027037 0.813095 0.016941 11.00000 0.03773 0.05940 = 0.05701 -0.01721 -0.01710 0.00298 O4 6 0.203325 0.869870 0.147491 11.00000 0.05937 0.05498 = 0.01891 -0.00303 -0.00449 -0.00394 C4 1 0.244481 0.804173 0.305253 11.00000 0.02557 0.01872 = 0.01664 0.00221 0.00086 0.00415 AFIX 43 H4 2 0.232201 0.828319 0.266516 11.00000 -1.20000 AFIX 0 C3 1 0.175176 0.805976 0.356165 11.00000 0.01970 0.02286 = 0.02400 -0.00035 -0.00005 0.00300 F3 4 0.382493 0.866591 0.443047 11.00000 0.04576 0.03837 = 0.05720 0.01181 -0.02598 -0.00475 O3 6 0.580442 0.820036 0.417563 11.00000 0.05613 0.05372 = 0.01850 -0.00293 0.00909 -0.01849 F6 4 0.024708 0.907676 0.060596 11.00000 0.05127 0.04553 = 0.08726 -0.01038 -0.00854 0.02503 O6 6 0.227603 0.879238 0.030366 11.00000 0.03762 0.04564 = 0.02420 0.00466 -0.00093 -0.00945 C6 1 0.080412 0.845818 0.349757 11.00000 0.02564 0.05016 = 0.04992 0.01297 0.00828 0.02342 C5 1 0.330867 0.767591 0.310610 11.00000 0.01477 0.01440 = 0.01774 -0.00079 0.00178 -0.00116 F5 4 0.003230 0.823493 0.120059 11.00000 0.05015 0.07278 = 0.06476 -0.00596 0.02866 -0.01118 O5 6 0.207598 0.774066 0.078450 11.00000 0.04026 0.03681 = 0.03819 0.00274 -0.00624 0.01090 C7 1 0.009933 0.835210 0.405583 11.00000 0.04811 0.11607 = 0.08243 0.02804 0.02618 0.04996 AFIX 137 H02D 2 0.040792 0.850611 0.446276 11.00000 -1.50000 H02E 2 -0.004910 0.789036 0.409479 11.00000 -1.50000 H02F 2 -0.052073 0.859062 0.397422 11.00000 -1.50000 AFIX 0 C8 1 0.110249 0.916842 0.344303 11.00000 0.06130 0.04168 = 0.17686 0.01048 0.01305 0.02990 AFIX 137 H02A 2 0.050157 0.943816 0.344231 11.00000 -1.50000 H02B 2 0.146956 0.923652 0.303562 11.00000 -1.50000 H02C 2 0.152767 0.928596 0.381621 11.00000 -1.50000 AFIX 0 C29 1 0.118047 0.478305 0.333291 11.00000 0.03802 0.03197 = 0.03861 0.00547 0.01233 0.00319 AFIX 43 H01Q 2 0.104731 0.433506 0.338123 11.00000 -1.20000 AFIX 0 C28 1 0.132228 0.516788 0.387688 11.00000 0.02265 0.04804 = 0.02841 0.01027 0.00364 0.00419 AFIX 43 H28 2 0.128440 0.498177 0.430078 11.00000 -1.20000 AFIX 0 C27 1 0.151801 0.581816 0.381404 11.00000 0.02763 0.04976 = 0.02460 -0.00328 -0.00286 -0.00653 AFIX 43 H01E 2 0.162468 0.607709 0.419169 11.00000 -1.20000 AFIX 0 C26 1 0.155821 0.609221 0.319480 11.00000 0.02700 0.02753 = 0.02849 -0.00392 0.00138 -0.00795 AFIX 43 H01D 2 0.167819 0.654191 0.314792 11.00000 -1.20000 AFIX 0 C25 1 0.142098 0.570304 0.263594 11.00000 0.01602 0.02871 = 0.02177 0.00222 0.00296 -0.00233 C24 1 -0.000912 0.664818 0.108277 11.00000 0.03157 0.03093 = 0.03524 0.00294 -0.00045 0.00218 AFIX 43 H24 2 0.053114 0.686348 0.087758 11.00000 -1.20000 AFIX 0 C23 1 -0.097415 0.673328 0.084589 11.00000 0.03278 0.04403 = 0.03742 0.00231 -0.00918 0.01258 AFIX 43 H23 2 -0.109624 0.700317 0.047822 11.00000 -1.20000 AFIX 0 C22 1 -0.175355 0.642118 0.115093 11.00000 0.03038 0.03857 = 0.04727 -0.01187 -0.00968 0.01253 AFIX 43 H01T 2 -0.241292 0.647557 0.098659 11.00000 -1.20000 AFIX 0 C9 1 0.025271 0.827555 0.286996 11.00000 0.04405 0.11866 = 0.06667 0.00194 -0.01289 0.03198 AFIX 137 H02G 2 -0.034794 0.854222 0.282464 11.00000 -1.50000 H02H 2 0.006234 0.781899 0.288762 11.00000 -1.50000 H02I 2 0.068920 0.834802 0.249410 11.00000 -1.50000 AFIX 0 C30 1 0.123428 0.505662 0.271611 11.00000 0.03095 0.02892 = 0.02870 -0.00274 0.00595 0.00002 AFIX 43 H30 2 0.114014 0.479170 0.234137 11.00000 -1.20000 AFIX 0 C31 1 0.185976 0.546844 0.127655 11.00000 0.02325 0.01837 = 0.02268 -0.00237 0.00042 0.00215 C32 1 0.124418 0.521802 0.079598 11.00000 0.02219 0.03117 = 0.04488 -0.01133 -0.00303 0.00181 AFIX 43 H32 2 0.057828 0.537030 0.075257 11.00000 -1.20000 AFIX 0 C33 1 0.159601 0.474343 0.037517 11.00000 0.04121 0.04221 = 0.04003 -0.02373 -0.00739 0.00019 AFIX 43 H33 2 0.116701 0.457132 0.004709 11.00000 -1.20000 AFIX 0 C34 1 0.256551 0.451989 0.043035 11.00000 0.04181 0.02788 = 0.03558 -0.00951 0.01072 0.00814 AFIX 43 H01W 2 0.280347 0.419781 0.013942 11.00000 -1.20000 AFIX 0 C35 1 0.318727 0.476792 0.091168 11.00000 0.03039 0.03900 = 0.03497 -0.00210 0.00519 0.01129 AFIX 43 H35 2 0.385239 0.461430 0.095540 11.00000 -1.20000 AFIX 0 C36 1 0.283221 0.524406 0.133162 11.00000 0.02210 0.03637 = 0.02795 -0.00425 0.00260 0.00167 AFIX 43 H36 2 0.326081 0.541708 0.165943 11.00000 -1.20000 AFIX 0 C37 1 0.510285 0.503691 0.397208 11.00000 0.01960 0.02062 = 0.02358 0.00086 0.00222 0.00104 C38 1 0.407064 0.495047 0.399329 11.00000 0.02288 0.02592 = 0.03521 0.00293 -0.00224 0.00238 AFIX 43 H01R 2 0.364166 0.526052 0.379599 11.00000 -1.20000 AFIX 0 C39 1 0.366925 0.441633 0.429972 11.00000 0.02814 0.03083 = 0.03776 0.00221 0.00502 -0.00130 AFIX 43 H39 2 0.296586 0.436205 0.431628 11.00000 -1.20000 AFIX 0 C40 1 0.429045 0.396135 0.458194 11.00000 0.03603 0.02040 = 0.02612 0.00084 0.00385 -0.00537 AFIX 43 H01M 2 0.401444 0.358811 0.478152 11.00000 -1.20000 AFIX 0 C41 1 0.530943 0.404790 0.457446 11.00000 0.03347 0.02381 = 0.02553 0.00528 0.00150 0.00444 AFIX 43 H01N 2 0.573299 0.373832 0.477751 11.00000 -1.20000 AFIX 0 C42 1 0.572259 0.458644 0.427107 11.00000 0.02366 0.02977 = 0.02356 0.00249 0.00170 -0.00086 AFIX 43 H01S 2 0.642568 0.464533 0.426871 11.00000 -1.20000 AFIX 0 C43 1 0.686291 0.585976 0.374811 11.00000 0.02136 0.02708 = 0.01953 0.00473 0.00305 0.00067 C44 1 0.760112 0.541015 0.358964 11.00000 0.02569 0.03965 = 0.03236 -0.00237 0.00113 0.00586 AFIX 43 H44 2 0.743163 0.502398 0.336404 11.00000 -1.20000 AFIX 0 C45 1 0.858767 0.553485 0.376626 11.00000 0.02555 0.05402 = 0.04482 -0.00039 0.00182 0.01350 AFIX 43 H45 2 0.909479 0.523096 0.366482 11.00000 -1.20000 AFIX 0 C46 1 0.883010 0.610194 0.408990 11.00000 0.02192 0.07712 = 0.05030 -0.00273 -0.00482 -0.00383 AFIX 43 H01I 2 0.950545 0.618570 0.420579 11.00000 -1.20000 AFIX 0 C47 1 0.811060 0.654145 0.424412 11.00000 0.03022 0.04679 = 0.04703 -0.00724 -0.00284 -0.01210 AFIX 43 H01V 2 0.828619 0.692802 0.446703 11.00000 -1.20000 AFIX 0 C48 1 0.712257 0.642418 0.407561 11.00000 0.02587 0.03433 = 0.03048 0.00208 0.00311 -0.00104 AFIX 43 H48 2 0.662227 0.673032 0.418428 11.00000 -1.20000 AFIX 0 C49 1 0.446666 0.865886 0.493007 11.00000 0.03431 0.02563 = 0.02686 0.00935 -0.00341 -0.00301 C50 1 0.054798 0.847320 0.070073 11.00000 0.03422 0.04257 = 0.04085 -0.00680 0.00812 0.00127 C00S 1 0.562867 0.545773 0.267489 11.00000 0.02024 0.02295 = 0.01984 -0.00201 0.00101 0.00146 C10 1 0.406371 0.768524 0.257571 11.00000 0.02061 0.01292 = 0.01299 -0.00027 0.00287 -0.00048 C11 1 0.503472 0.787368 0.270209 11.00000 0.02193 0.02014 = 0.01344 -0.00089 0.00089 -0.00229 AFIX 43 H11 2 0.522960 0.798530 0.313517 11.00000 -1.20000 AFIX 0 C12 1 0.573187 0.790134 0.219816 11.00000 0.01683 0.01840 = 0.02109 0.00143 0.00205 -0.00147 C13 1 0.537631 0.776648 0.157056 11.00000 0.02431 0.02477 = 0.02120 -0.00434 0.01149 -0.00627 AFIX 43 H01O 2 0.581235 0.779830 0.120728 11.00000 -1.20000 AFIX 0 C14 1 0.439856 0.758775 0.147434 11.00000 0.02970 0.02549 = 0.01499 -0.00317 0.00179 -0.00752 AFIX 43 H01J 2 0.417464 0.750140 0.104124 11.00000 -1.20000 AFIX 0 C15 1 0.681246 0.807516 0.234504 11.00000 0.01808 0.03148 = 0.02608 0.00253 0.00445 -0.00527 C16 1 0.722597 0.757109 0.283763 11.00000 0.02010 0.05423 = 0.04558 0.01690 -0.00367 -0.00035 AFIX 137 H01A 2 0.687542 0.761359 0.325477 11.00000 -1.50000 H01B 2 0.794108 0.764555 0.290704 11.00000 -1.50000 H01C 2 0.712281 0.713552 0.266243 11.00000 -1.50000 AFIX 0 C19 1 0.016943 0.625366 0.161316 11.00000 0.01990 0.01826 = 0.02533 -0.00658 -0.00245 0.00134 C17 1 0.746481 0.805570 0.172738 11.00000 0.02404 0.04396 = 0.03798 -0.00036 0.01384 -0.00579 AFIX 137 H01F 2 0.740280 0.763148 0.151860 11.00000 -1.50000 H01G 2 0.816342 0.813188 0.184927 11.00000 -1.50000 H01H 2 0.724319 0.839137 0.142136 11.00000 -1.50000 AFIX 0 C18 1 0.685665 0.874202 0.265111 11.00000 0.03492 0.04468 = 0.04601 -0.00619 0.01223 -0.01427 AFIX 137 H01X 2 0.658265 0.905987 0.234358 11.00000 -1.50000 H01Y 2 0.755179 0.885153 0.275344 11.00000 -1.50000 H 2 0.646407 0.874542 0.305402 11.00000 -1.50000 AFIX 0 C01H 1 0.560465 0.592498 0.219178 11.00000 0.02465 0.02671 = 0.02293 0.00090 -0.00245 0.00067 AFIX 43 H01K 2 0.550890 0.636556 0.230469 11.00000 -1.20000 AFIX 0 C01I 1 0.572080 0.574880 0.154123 11.00000 0.02820 0.03712 = 0.02257 0.00695 -0.00068 -0.00302 AFIX 43 H01L 2 0.569616 0.607027 0.120998 11.00000 -1.20000 AFIX 0 C01S 1 0.575480 0.481624 0.251029 11.00000 0.05197 0.02808 = 0.02387 0.00286 0.00139 0.00543 AFIX 43 H01U 2 0.575522 0.449569 0.284275 11.00000 -1.20000 AFIX 0 C01Y 1 0.587201 0.511001 0.137053 11.00000 0.03512 0.03905 = 0.02312 -0.00616 0.00049 -0.00199 AFIX 43 H01 2 0.596871 0.499191 0.092633 11.00000 -1.20000 AFIX 0 C01Z 1 0.588021 0.463845 0.186540 11.00000 0.05986 0.02994 = 0.02635 -0.00359 0.00106 0.00325 AFIX 43 H1 2 0.597224 0.419677 0.175564 11.00000 -1.20000 AFIX 0 C20 1 -0.061918 0.594922 0.192161 11.00000 0.02543 0.03479 = 0.03785 0.00528 -0.00212 -0.00163 AFIX 43 H20 2 -0.049936 0.568295 0.229230 11.00000 -1.20000 AFIX 0 C21 1 -0.159684 0.603545 0.168452 11.00000 0.01973 0.04776 = 0.05142 -0.00330 -0.00388 0.00117 AFIX 43 H01Z 2 -0.214213 0.582824 0.189248 11.00000 -1.20000 REM ##### AFIX 0 HKLF 4 REM ns209_xxk_sp_a.res in P2(1)/c REM R1 = 0.0427 for 13123 Fo > 4sig(Fo) and 0.0675 for all 17312 data REM 691 parameters refined using 18 restraints END WGHT 0.0263 15.1637 REM Highest difference peak 2.292, deepest hole -1.658, 1-sigma level 0.168 Q1 1 0.2813 0.6603 0.2040 11.00000 0.05 2.29 Q2 1 0.0146 0.6932 0.2419 11.00000 0.05 1.91 Q3 1 -0.1932 0.6609 0.0647 11.00000 0.05 1.79 Q4 1 0.4845 0.6974 0.3853 11.00000 0.05 1.70 Q5 1 -0.0217 0.6618 0.2200 11.00000 0.05 1.19 Q6 1 -0.0621 0.8407 0.0045 11.00000 0.05 1.04 Q7 1 0.2294 0.6444 0.2018 11.00000 0.05 1.01 Q8 1 0.4428 0.6564 0.3249 11.00000 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26.44 11 -9 4 9.13 8.35 -11 -9 -4 7.04 9.17 -11 9 -4 -9.67 7.37 11 9 4 4.73 8.81 11 9 4 3.13 7.63 -12 -9 -4 98.36 20.03 12 -9 4 105.96 17.65 -12 9 -4 89.64 23.65 12 9 4 123.01 18.70 12 9 4 93.64 18.40 13 -9 4 35.74 12.83 -13 9 -4 46.46 14.79 13 9 4 18.29 9.64 13 9 4 26.79 11.08 14 -9 4 293.98 27.10 14 9 4 274.13 22.77 14 9 4 250.76 25.94 15 -9 4 34.44 22.00 15 9 4 45.57 13.71 15 9 4 47.95 17.24 16 -9 4 15.31 16.16 16 9 4 20.12 18.70 16 9 4 1.96 11.93 17 -9 4 36.45 15.20 17 9 4 9.66 19.38 18 -9 4 137.46 26.74 18 9 4 89.88 21.58 17 -10 -4 2.34 13.77 17 10 -4 18.95 17.04 17 10 -4 35.66 15.31 16 -10 -4 70.04 17.10 16 10 -4 68.22 16.61 16 10 -4 50.68 17.77 15 -10 -4 219.03 33.63 15 10 -4 235.80 24.44 15 10 -4 262.29 29.97 14 -10 -4 30.71 12.89 14 10 -4 50.23 12.95 14 10 -4 38.94 14.28 13 -10 -4 -5.71 8.22 13 10 -4 12.05 10.77 13 10 -4 8.22 9.81 12 -10 -4 238.32 22.67 12 10 -4 265.18 25.05 12 10 -4 203.00 20.35 11 -10 -4 1096.03 46.76 11 10 -4 1089.65 47.82 11 10 -4 1150.01 44.91 10 -10 -4 122.15 16.44 10 10 -4 129.43 15.98 -10 10 4 145.86 18.07 10 10 -4 150.81 18.11 9 -10 -4 16.98 8.64 9 10 -4 8.20 6.23 9 10 -4 12.14 6.74 -9 10 4 17.38 9.61 8 -10 -4 248.34 18.49 -8 10 4 281.09 20.62 8 10 -4 246.18 17.35 8 10 -4 259.52 19.97 7 -10 -4 376.20 21.31 -7 10 4 379.40 27.19 7 10 -4 421.90 23.89 7 10 -4 388.90 20.79 6 -10 -4 57.88 9.41 6 10 -4 91.40 10.44 -6 10 4 57.73 10.14 -6 10 4 70.37 10.85 -5 -10 4 475.22 23.58 5 -10 -4 529.69 22.08 5 10 -4 493.51 21.52 -5 10 4 481.85 21.00 -5 10 4 512.56 24.25 5 10 -4 544.28 25.31 5 10 -4 482.17 22.07 4 -10 -4 423.49 18.33 -4 -10 4 413.95 20.41 -4 10 4 384.69 20.35 -4 10 4 397.61 17.39 4 10 -4 408.40 19.02 4 10 -4 404.90 18.82 4 10 -4 425.52 21.51 -3 -10 4 35.18 7.41 3 -10 -4 12.81 4.71 3 -10 -4 5.15 3.66 3 10 -4 16.29 5.01 3 10 -4 19.63 5.99 -3 10 4 12.88 4.15 3 10 -4 34.75 6.93 -3 10 4 14.99 5.79 2 -10 -4 404.73 15.49 2 -10 -4 396.74 19.45 -2 -10 4 409.61 19.17 2 10 -4 407.48 20.01 -2 10 4 417.63 19.80 -2 10 4 399.87 15.12 2 10 -4 416.28 20.74 2 10 -4 379.56 18.00 -1 -10 4 1918.03 57.02 -1 -10 4 2004.20 58.01 1 -10 -4 1976.59 51.89 1 -10 -4 1932.88 58.69 1 10 -4 2003.75 58.83 -1 10 4 1929.50 58.36 -1 10 4 1922.08 51.34 0 -10 4 951.61 32.51 0 -10 -4 910.38 25.98 0 -10 4 926.98 32.05 0 -10 -4 969.99 33.79 0 10 4 926.68 25.70 0 10 4 943.21 33.14 0 10 -4 948.65 33.40 1 -10 4 34.86 6.75 -1 -10 -4 63.23 8.50 1 -10 4 37.64 6.92 1 10 4 51.85 3.69 -1 10 -4 30.78 6.42 1 10 4 41.39 3.92 -1 10 -4 44.93 7.93 1 10 4 54.73 8.04 2 -10 4 393.88 18.37 -2 -10 -4 402.04 19.49 2 -10 4 394.06 18.52 -2 10 -4 412.54 19.65 -2 10 -4 370.51 17.85 2 10 4 396.53 11.67 2 10 4 386.61 11.49 2 10 4 388.26 18.98 -3 -10 -4 1291.14 43.52 3 10 4 1283.00 42.80 -3 10 -4 1384.90 43.86 3 10 4 1306.17 34.25 3 10 4 1287.12 34.19 -3 10 -4 1293.05 41.76 -4 -10 -4 14.44 5.30 4 -10 4 12.31 5.39 4 10 4 23.08 3.92 -4 10 -4 28.60 7.31 4 10 4 27.30 4.49 4 10 4 22.31 6.12 -5 -10 -4 450.02 22.40 5 -10 4 442.51 22.21 -5 -10 -4 451.78 16.35 -5 10 -4 421.17 21.90 5 10 4 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189.99 8.14 3 12 4 209.91 15.27 -3 12 -4 169.65 14.70 -4 -12 -4 25.31 6.51 4 -12 4 14.88 5.76 4 12 4 19.78 3.74 4 12 4 18.60 3.52 -4 12 -4 32.56 8.69 4 12 4 29.62 7.58 -5 -12 -4 107.53 12.72 5 -12 4 68.83 11.20 5 12 4 104.92 7.26 5 12 4 118.74 13.70 -5 12 -4 74.27 11.43 5 12 4 100.08 6.92 6 -12 4 15.77 6.67 -6 -12 -4 28.97 9.30 6 12 4 19.23 4.98 -6 12 -4 10.48 6.85 6 12 4 7.97 5.81 -7 -12 -4 197.99 12.24 7 -12 4 175.20 16.14 -7 -12 -4 188.85 17.06 7 12 4 212.03 17.86 -7 12 -4 157.40 16.38 7 12 4 172.15 11.54 -8 -12 -4 347.68 23.62 -8 -12 -4 325.21 17.17 8 -12 4 313.45 21.79 -8 12 -4 359.06 22.93 8 12 4 339.83 16.87 8 12 4 320.51 22.36 -9 -12 -4 668.39 33.85 -9 -12 -4 530.80 28.59 9 -12 4 634.55 33.01 9 12 4 651.28 32.05 -9 12 -4 601.64 32.08 9 12 4 632.84 25.53 -9 12 -4 589.25 31.92 10 -12 4 165.16 19.61 -10 -12 -4 176.60 20.96 10 12 4 209.91 15.28 -10 12 -4 185.31 21.07 -10 12 -4 183.25 20.10 10 12 4 190.49 20.72 11 -12 4 153.91 20.23 -11 -12 -4 113.40 20.36 -11 12 -4 115.25 20.61 -11 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36.57 10.82 -2 9 -26 54.47 10.30 -2 9 -26 22.64 16.53 -3 -9 -26 -10.98 7.60 -3 9 -26 -3.04 5.75 -3 9 -26 -2.92 14.59 -4 -9 -26 172.37 18.22 -4 9 -26 136.20 13.56 -4 9 -26 203.15 29.03 -4 9 -26 165.55 12.33 5 -9 26 68.16 17.93 -5 -9 -26 59.38 13.05 -5 9 -26 73.63 11.01 -5 9 -26 42.84 9.26 -6 -9 -26 14.50 11.54 6 -9 26 -15.08 13.89 -6 9 -26 8.36 6.80 -6 9 -26 8.35 8.18 5 -10 -26 133.78 20.64 5 10 -26 148.67 17.90 5 10 -26 153.08 26.60 4 10 -26 133.33 24.80 4 10 -26 87.21 15.46 3 -10 -26 -1.83 9.96 3 10 -26 4.77 7.77 3 10 -26 1.71 12.29 2 -10 -26 10.23 11.21 2 10 -26 25.15 15.27 2 10 -26 0.01 7.81 1 -10 -26 222.35 19.17 1 10 -26 235.07 29.05 1 10 -26 231.59 16.80 0 -10 -26 68.77 12.08 0 10 -26 59.50 10.68 0 10 -26 115.62 23.62 -1 10 -26 37.13 14.71 -1 10 -26 42.88 9.37 -2 10 -26 -1.90 6.87 -2 10 -26 -6.21 15.70 -3 -10 -26 109.05 17.76 -3 10 -26 77.23 20.46 -3 10 -26 78.52 13.88 -4 -10 -26 -2.32 8.81 -4 10 -26 18.89 8.63 -4 10 -26 18.26 16.59 -4 10 -26 9.49 6.28 -5 -10 -26 28.23 11.26 5 -10 26 28.51 14.80 -5 10 -26 30.54 7.78 -5 10 -26 11.61 8.90 5 -11 -26 144.15 21.46 5 11 -26 171.60 27.83 5 11 -26 113.79 17.33 4 -11 -26 11.48 11.32 4 11 -26 7.56 8.96 4 11 -26 12.27 15.45 3 -11 -26 -20.70 10.86 3 11 -26 -7.50 7.93 3 11 -26 -20.41 11.09 2 11 -26 73.85 14.78 2 11 -26 54.88 16.44 1 11 -26 3.74 14.93 1 11 -26 -3.13 7.63 0 11 -26 146.47 16.05 0 11 -26 102.17 24.73 -1 11 -26 89.39 22.62 -1 11 -26 77.84 15.01 -2 11 -26 -10.74 15.02 -2 11 -26 2.24 8.08 -3 -11 -26 107.17 19.03 -3 11 -26 95.92 23.65 -3 11 -26 79.21 14.81 -4 -11 -26 221.62 22.90 -4 11 -26 231.84 33.16 -4 11 -26 240.37 19.13 4 12 -26 87.75 20.31 3 12 -26 -9.58 13.78 3 12 -26 -5.62 8.77 2 12 -26 22.47 16.33 2 12 -26 42.41 11.95 1 12 -26 105.46 23.74 1 12 -26 132.42 17.59 0 12 -26 21.42 8.66 0 12 -26 5.94 15.75 -1 12 -26 0.71 16.33 -1 12 -26 5.77 7.97 -2 12 -26 7.78 7.66 -2 12 -26 15.24 16.56 -3 -12 -26 48.67 13.09 -3 12 -26 7.73 8.99 -3 12 -26 11.36 18.82 2 13 -26 -1.37 8.92 2 13 -26 -25.04 11.87 1 13 -26 14.18 10.25 1 13 -26 23.27 16.80 0 13 -26 9.72 9.77 0 13 -26 1.34 16.20 -1 13 -26 8.16 16.48 -1 13 -26 -2.39 9.02 -2 -13 -26 6.76 11.37 -2 13 -26 26.66 10.03 -2 13 -26 53.89 20.64 7 0 -27 -1.16 12.03 6 0 -27 -12.57 10.49 5 0 -27 -14.07 11.69 4 0 -27 4.57 12.54 3 0 -27 9.26 10.66 2 0 -27 4.93 11.47 1 0 -27 -7.30 10.39 0 0 -27 6.83 9.84 -1 0 -27 2.85 10.04 -2 0 -27 4.61 10.92 -3 0 -27 4.35 11.81 -4 0 -27 5.91 11.98 -5 0 -27 -4.78 12.84 -6 0 -27 9.46 13.61 -7 0 -27 -9.20 22.42 7 -1 -27 26.17 12.80 7 1 -27 21.32 13.38 6 -1 -27 -2.45 12.77 6 1 -27 29.70 14.66 5 -1 -27 44.33 14.63 5 1 -27 31.17 15.00 4 -1 -27 53.76 18.20 4 1 -27 45.11 14.21 3 -1 -27 -1.58 9.80 2 -1 -27 10.04 11.13 2 1 -27 13.51 11.62 1 -1 -27 6.04 9.91 1 1 -27 9.74 10.91 0 -1 -27 8.78 10.69 0 1 -27 21.51 12.40 -1 -1 -27 12.98 11.17 -1 1 -27 24.05 12.66 -2 -1 -27 61.75 14.67 -2 1 -27 56.80 13.86 -3 -1 -27 40.63 13.89 -3 1 -27 4.53 13.11 -4 -1 -27 18.96 14.41 -4 1 -27 -11.39 13.03 -5 -1 -27 17.33 13.83 -5 1 -27 21.87 13.75 -6 -1 -27 34.76 14.63 -7 -1 -27 6.02 15.14 7 -2 -27 17.63 13.34 7 2 -27 -0.87 7.29 7 2 -27 -18.23 11.21 6 -2 -27 18.96 12.88 6 2 -27 9.13 12.82 6 2 -27 -1.23 7.22 5 -2 -27 38.12 15.02 5 2 -27 38.85 14.55 4 -2 -27 15.25 11.77 4 2 -27 18.51 11.47 3 -2 -27 103.22 20.13 3 2 -27 109.75 21.26 2 -2 -27 49.73 13.57 1 -2 -27 41.34 13.17 1 2 -27 13.43 11.49 0 -2 -27 127.31 20.24 0 2 -27 106.97 20.65 -1 -2 -27 347.95 26.88 -1 2 -27 328.21 28.44 -2 -2 -27 95.33 18.60 -2 2 -27 81.11 17.32 -3 -2 -27 4.03 11.23 -3 2 -27 3.16 12.58 -4 -2 -27 66.50 17.24 -4 2 -27 54.09 18.25 -5 -2 -27 67.25 16.66 -6 -2 -27 33.67 15.18 -6 2 -27 48.12 17.83 7 -2 27 24.49 16.46 -7 -2 -27 21.60 6.63 -7 -2 -27 45.27 15.85 7 -3 -27 48.43 15.29 7 3 -27 97.57 20.14 7 3 -27 52.64 12.15 6 -3 -27 5.84 12.06 6 3 -27 -7.72 6.38 6 3 -27 -3.81 11.96 5 -3 -27 97.93 22.84 5 3 -27 76.24 13.49 5 3 -27 77.69 17.48 4 -3 -27 334.07 28.61 4 3 -27 326.59 18.57 4 3 -27 357.89 28.78 3 -3 -27 44.18 14.13 3 3 -27 44.59 14.90 2 -3 -27 57.01 13.78 2 3 -27 31.59 14.12 1 -3 -27 2.06 9.80 1 3 -27 26.73 14.86 0 -3 -27 103.92 19.20 -1 -3 -27 32.79 12.75 -1 3 -27 24.08 23.79 -2 -3 -27 116.23 20.67 -3 -3 -27 54.34 14.68 -4 -3 -27 0.48 11.52 -4 3 -27 2.03 13.13 -5 -3 -27 48.35 15.23 -5 3 -27 37.11 15.25 -6 -3 -27 203.99 24.73 -6 3 -27 236.55 29.52 6 -4 -27 -7.54 11.99 6 4 -27 10.02 7.69 6 4 -27 -3.24 12.60 5 -4 -27 160.22 21.53 5 4 -27 100.66 14.57 5 4 -27 124.77 22.34 4 -4 -27 -14.93 10.43 4 4 -27 24.64 12.98 4 4 -27 2.86 5.67 3 -4 -27 204.04 23.26 3 4 -27 231.57 26.61 3 4 -27 206.80 14.58 2 -4 -27 43.11 13.60 2 4 -27 20.65 13.53 1 -4 -27 6.17 10.24 1 4 -27 8.83 11.25 0 -4 -27 88.86 16.35 0 4 -27 140.64 24.07 -1 -4 -27 323.43 25.49 -1 4 -27 332.80 30.56 -2 -4 -27 34.01 12.41 -2 4 -27 35.66 14.45 -3 -4 -27 2.65 10.06 -3 4 -27 10.75 13.94 -4 -4 -27 8.88 10.79 -4 4 -27 11.69 13.64 -5 -4 -27 141.45 20.85 -5 4 -27 119.75 21.84 -6 -4 -27 14.68 13.11 6 -4 27 6.27 15.23 6 -5 -27 69.70 28.52 6 5 -27 62.46 16.63 6 5 -27 74.90 14.65 5 -5 -27 9.03 11.69 5 5 -27 10.09 12.04 5 5 -27 -0.75 7.40 4 -5 -27 122.09 20.59 4 5 -27 108.51 22.18 4 5 -27 152.49 14.38 3 -5 -27 16.85 12.03 3 5 -27 -13.61 10.92 3 5 -27 5.44 6.08 2 -5 -27 104.47 16.57 2 5 -27 103.83 9.45 2 5 -27 131.28 23.54 1 -5 -27 10.73 10.70 1 5 -27 13.32 11.73 0 -5 -27 84.70 14.93 0 5 -27 88.54 19.74 -1 -5 -27 -4.37 9.49 -1 5 -27 -11.36 11.17 -2 -5 -27 123.26 18.66 -2 5 -27 86.40 19.03 -3 -5 -27 6.52 10.48 -3 5 -27 35.24 13.85 -4 5 -27 63.05 18.14 -5 5 -27 8.24 13.29 -6 -5 -27 69.47 16.30 -6 -5 -27 79.93 13.49 6 -5 27 74.40 18.85 6 -6 -27 -3.14 14.42 6 6 -27 15.61 14.08 6 6 -27 -3.86 7.42 5 -6 -27 123.69 21.59 5 6 -27 103.43 21.73 5 6 -27 97.26 14.93 4 -6 -27 10.32 12.13 4 6 -27 -8.82 6.02 4 6 -27 -3.63 10.90 3 -6 -27 2.32 12.18 3 6 -27 6.71 12.82 3 6 -27 15.37 7.33 2 -6 -27 24.14 12.09 2 6 -27 23.13 6.62 2 6 -27 19.63 14.52 1 -6 -27 89.98 17.86 1 6 -27 96.08 9.13 1 6 -27 146.96 24.13 0 -6 -27 8.79 10.59 0 6 -27 11.45 13.35 -1 -6 -27 35.92 11.45 -1 6 -27 21.51 14.48 -2 -6 -27 -3.79 10.80 -2 6 -27 -1.36 13.81 -3 -6 -27 96.97 17.34 -3 6 -27 64.76 17.58 -4 -6 -27 -10.38 10.07 -4 6 -27 3.96 12.96 -5 -6 -27 72.05 13.47 -5 -6 -27 93.46 15.51 -5 6 -27 75.41 20.23 -6 -6 -27 5.65 11.78 -6 -6 -27 12.77 8.07 5 -7 -27 34.83 13.77 5 7 -27 18.40 12.82 5 7 -27 25.49 9.48 4 -7 -27 11.02 11.59 4 7 -27 5.77 6.83 4 7 -27 21.15 14.52 3 -7 -27 51.48 13.69 3 7 -27 41.10 14.53 3 7 -27 61.70 11.72 2 -7 -27 113.06 18.06 2 7 -27 69.06 16.72 2 7 -27 96.41 11.69 1 -7 -27 10.80 11.71 1 7 -27 24.00 5.85 1 7 -27 46.87 17.13 0 -7 -27 14.14 11.79 0 7 -27 9.23 13.10 0 7 -27 8.90 4.12 -1 -7 -27 6.90 9.72 -1 7 -27 2.75 11.81 -2 -7 -27 50.62 12.12 -2 7 -27 33.31 15.48 -3 -7 -27 -5.79 9.16 -3 7 -27 5.42 15.54 -4 -7 -27 151.17 20.77 -4 7 -27 177.89 28.09 -5 -7 -27 43.80 9.41 -5 7 -27 27.60 16.70 5 -8 -27 -9.85 11.18 5 8 -27 4.82 8.03 5 8 -27 -9.17 12.88 4 -8 -27 30.07 11.86 4 8 -27 27.83 15.03 4 8 -27 24.95 9.24 3 -8 -27 20.21 11.98 3 8 -27 39.88 16.23 3 8 -27 17.85 7.69 2 8 -27 32.01 8.40 2 8 -27 50.32 15.46 1 -8 -27 104.63 17.47 1 8 -27 91.72 10.99 1 8 -27 96.01 20.37 0 -8 -27 83.39 17.09 0 8 -27 67.22 19.32 0 8 -27 77.37 9.62 -1 -8 -27 -10.52 10.12 -1 8 -27 12.57 13.09 -1 8 -27 14.35 4.28 -2 8 -27 65.77 18.14 -3 8 -27 101.18 21.34 -4 -8 -27 32.67 9.79 -4 8 -27 22.04 15.93 -5 -8 -27 0.33 8.55 -5 8 -27 1.74 5.81 -5 8 -27 4.13 15.83 4 -9 -27 113.92 18.15 4 9 -27 115.40 23.43 4 9 -27 100.28 15.35 3 -9 -27 37.01 13.55 3 9 -27 51.95 17.13 3 9 -27 24.08 8.96 2 -9 -27 23.80 11.53 2 9 -27 14.20 13.66 2 9 -27 4.36 6.72 1 -9 -27 9.44 10.03 1 9 -27 9.93 6.66 1 9 -27 17.88 14.30 0 9 -27 4.58 5.83 0 9 -27 17.09 14.03 -1 9 -27 -15.82 11.47 -1 9 -27 9.98 5.54 -2 9 -27 14.20 5.95 -2 9 -27 1.75 14.92 -3 9 -27 49.90 9.84 -3 9 -27 9.13 16.63 -3 9 -27 38.39 9.54 -4 -9 -27 27.00 10.50 -4 9 -27 27.50 7.01 -4 9 -27 16.45 19.14 3 -10 -27 46.08 13.80 3 10 -27 30.49 10.04 3 10 -27 41.97 16.76 2 -10 -27 19.80 16.40 2 10 -27 17.25 7.80 2 10 -27 22.13 14.23 1 10 -27 1.58 6.97 1 10 -27 -3.19 11.97 0 10 -27 20.30 7.89 0 10 -27 7.16 14.77 -1 10 -27 91.14 22.50 -2 10 -27 31.18 17.94 -2 10 -27 24.58 7.38 -3 10 -27 6.48 16.09 -3 10 -27 1.63 6.75 1 11 -27 37.09 14.82 1 11 -27 5.53 7.58 0 11 -27 41.27 9.95 0 11 -27 67.38 21.40 -1 11 -27 5.98 7.60 -1 11 -27 -19.36 13.42 5 0 -28 227.51 26.50 4 0 -28 11.59 12.90 3 0 -28 38.92 14.83 2 0 -28 3.16 10.82 1 0 -28 40.99 18.28 0 0 -28 71.28 15.95 -1 0 -28 335.91 28.03 -2 0 -28 30.28 11.78 -3 0 -28 2.80 12.48 -4 0 -28 145.97 24.76 5 -1 -28 60.31 16.44 5 1 -28 77.67 16.89 4 -1 -28 279.61 27.04 4 1 -28 192.15 24.79 3 -1 -28 57.18 14.55 3 1 -28 72.06 17.60 2 -1 -28 -4.11 11.45 2 1 -28 15.18 11.20 1 -1 -28 119.80 20.86 1 1 -28 85.96 17.94 0 -1 -28 265.26 25.47 -1 -1 -28 15.07 11.64 -2 -1 -28 46.47 14.75 -3 -1 -28 4.90 12.50 -4 -1 -28 24.43 14.64 -4 1 -28 18.96 14.69 -5 -1 -28 64.68 17.69 -5 1 -28 55.91 16.66 5 -2 -28 62.08 17.43 5 2 -28 47.79 14.75 4 -2 -28 10.35 13.85 4 2 -28 -10.22 12.66 3 -2 -28 -1.37 13.27 3 2 -28 21.54 13.22 2 -2 -28 11.79 12.02 2 2 -28 -14.45 12.23 1 -2 -28 71.47 15.41 1 2 -28 68.46 17.91 0 -2 -28 20.73 11.98 0 2 -28 14.39 13.35 -1 -2 -28 53.00 14.94 -1 2 -28 82.61 17.95 -2 -2 -28 -15.02 11.67 -2 2 -28 7.82 11.82 -3 -2 -28 24.78 14.11 -3 2 -28 19.16 12.80 -4 -2 -28 36.11 15.27 -4 2 -28 32.55 15.86 -5 -2 -28 65.19 16.98 -5 2 -28 66.35 17.02 5 -3 -28 9.32 12.39 5 3 -28 3.44 12.64 4 -3 -28 59.35 21.03 4 3 -28 9.78 11.92 3 -3 -28 -1.96 10.92 2 -3 -28 12.18 12.23 2 3 -28 11.71 13.92 1 -3 -28 13.42 11.39 1 3 -28 -9.54 12.09 0 -3 -28 17.66 11.99 0 3 -28 -0.39 13.32 -1 -3 -28 5.66 11.95 -1 3 -28 -10.45 11.86 -2 -3 -28 44.34 14.00 -2 3 -28 32.51 17.96 -3 -3 -28 -1.02 11.71 -3 3 -28 10.66 14.56 -4 -3 -28 9.32 12.25 -4 3 -28 -4.58 13.96 -5 -3 -28 13.92 14.13 -5 3 -28 1.30 13.99 4 -4 -28 22.89 13.78 4 4 -28 18.33 7.36 4 4 -28 17.88 15.28 3 -4 -28 -1.11 12.23 3 4 -28 15.22 13.39 2 -4 -28 25.75 12.75 2 4 -28 -2.17 11.40 1 -4 -28 3.10 11.14 1 4 -28 17.77 12.21 0 -4 -28 31.33 12.92 0 4 -28 32.39 15.38 -1 -4 -28 45.57 14.18 -1 4 -28 43.88 15.61 -2 -4 -28 16.21 12.01 -2 4 -28 24.95 14.71 -3 -4 -28 64.68 14.16 -3 4 -28 34.37 17.57 -4 -4 -28 62.71 15.60 -4 4 -28 34.80 16.23 4 -5 -28 117.84 21.89 4 5 -28 126.81 23.97 4 5 -28 123.52 13.68 3 -5 -28 71.53 15.68 3 5 -28 69.77 10.54 3 5 -28 54.69 17.27 2 -5 -28 30.58 13.69 2 5 -28 22.12 13.14 1 -5 -28 76.23 16.34 1 5 -28 108.90 22.44 0 -5 -28 115.25 19.66 0 5 -28 132.93 24.93 -1 -5 -28 19.39 12.00 -1 5 -28 22.11 15.78 -2 -5 -28 6.93 11.48 -2 5 -28 -19.32 14.06 -3 -5 -28 15.59 11.28 -3 5 -28 23.03 14.85 -4 -5 -28 0.63 11.89 -4 5 -28 6.97 14.62 3 6 -28 14.51 14.82 3 6 -28 17.72 6.41 2 -6 -28 -17.27 10.29 2 6 -28 1.77 12.45 2 6 -28 -2.32 4.44 1 -6 -28 -9.10 11.04 1 6 -28 22.63 14.12 0 -6 -28 32.84 13.02 0 6 -28 60.25 18.71 -1 6 -28 141.19 27.16 -2 -6 -28 21.60 12.89 -2 6 -28 -4.91 12.41 -3 -6 -28 2.97 10.52 -3 6 -28 8.23 15.41 3 -7 -28 11.69 13.29 3 7 -28 47.13 18.20 3 7 -28 19.28 7.25 2 -7 -28 6.07 12.10 2 7 -28 -2.04 5.45 2 7 -28 -8.58 12.71 1 -7 -28 29.32 14.14 1 7 -28 47.81 17.26 1 7 -28 32.68 5.97 0 -7 -28 66.81 14.92 0 7 -28 82.98 20.03 -1 -7 -28 -7.01 10.41 -1 7 -28 -6.04 15.55 -2 -7 -28 64.97 14.98 -2 7 -28 44.06 19.27 1 -8 -28 76.80 14.36 1 8 -28 74.31 10.04 1 8 -28 122.65 24.23 0 -8 -28 -3.94 11.46 0 8 -28 0.50 13.74 0 8 -28 9.44 4.53 -1 8 -28 39.27 18.24 2 0 -29 -11.05 11.27 1 0 -29 7.97 13.83 0 0 -29 -16.25 10.79 -1 0 -29 -1.61 11.40 -2 0 -29 20.91 13.45 2 -1 -29 5.56 11.27 2 1 -29 24.85 12.95 1 -1 -29 37.88 14.70 1 1 -29 41.31 16.02 0 -1 -29 77.06 25.12 0 1 -29 53.75 16.95 -1 1 -29 12.24 13.65 -2 -1 -29 25.34 18.94 -2 1 -29 25.16 13.89 2 -2 -29 44.16 15.08 2 2 -29 52.26 15.25 1 2 -29 29.44 14.20 0 -2 -29 28.41 13.39 0 2 -29 46.05 15.58 -1 -2 -29 45.99 14.81 -1 2 -29 71.31 18.40 1 -3 -29 148.81 23.13 1 3 -29 185.49 26.57 0 -3 -29 225.45 25.04 0 3 -29 198.84 26.59 -1 -3 -29 15.49 13.06 -1 3 -29 15.01 14.25 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 0.7461 _exptl_absorpt_correction_T_min 0.5415 _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 0.71060 13.394 20.701 20.443 90.006 90.366 89.998 ) _computing_structure_solution 'SHELXT 2014/5 (Sheldrick, 2014)' ; _shelx_hkl_checksum 36137 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y-1/2, z-1/2' loop_ _atom_site_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 0.45807(2) 0.65849(2) 0.36190(2) 0.01952(5) Uani 1 1 d . . . . . O1 O 0.6129(3) 0.81802(18) 0.53400(16) 0.0308(8) Uani 1 1 d . . . . . S1 S 0.54398(10) 0.80538(6) 0.48130(5) 0.0244(2) Uani 1 1 d . . . . . F1 F 0.4862(3) 0.92557(14) 0.49702(15) 0.0390(8) Uani 1 1 d . . . . . C1 C 0.2844(3) 0.7324(2) 0.4135(2) 0.0200(9) Uani 1 1 d . . . . . H01P H 0.297715 0.707128 0.451366 0.024 Uiso 1 1 calc R U . . . N1 N 0.3497(3) 0.73101(18) 0.36384(16) 0.0167(7) Uani 1 1 d . . . . . P1 P 0.55720(9) 0.57225(6) 0.35234(6) 0.0201(2) Uani 1 1 d . . . . . Au2 Au 0.25117(2) 0.69180(2) 0.18538(2) 0.02014(5) Uani 1 1 d . . . . . O2 O 0.4903(3) 0.74486(17) 0.48671(17) 0.0315(8) Uani 1 1 d . . . . . S2 S 0.18894(10) 0.84231(6) 0.08364(6) 0.0262(3) Uani 1 1 d . . . . . F2 F 0.3953(3) 0.85635(16) 0.54748(17) 0.0471(9) Uani 1 1 d . . . . . C2 C 0.1989(4) 0.7693(2) 0.4115(2) 0.0227(10) Uani 1 1 d . . . . . H2 H 0.155561 0.769734 0.448049 0.027 Uiso 1 1 calc R U . . . N2 N 0.3748(3) 0.75303(18) 0.19663(17) 0.0192(8) Uani 1 1 d . . . . . P2 P 0.14537(9) 0.60915(6) 0.18430(6) 0.0194(2) Uani 1 1 d . . . . . F4 F 0.0270(3) 0.81309(18) 0.01694(18) 0.0515(10) Uani 1 1 d . . . . . O4 O 0.2033(3) 0.8699(2) 0.14749(17) 0.0444(10) Uani 1 1 d . . . . . C4 C 0.2445(3) 0.8042(2) 0.3053(2) 0.0203(9) Uani 1 1 d . . . . . H4 H 0.232201 0.828319 0.266516 0.024 Uiso 1 1 calc R U . . . C3 C 0.1752(3) 0.8060(2) 0.3562(2) 0.0222(9) Uani 1 1 d . . . . . F3 F 0.3825(3) 0.86659(16) 0.44305(17) 0.0472(9) Uani 1 1 d . . . . . O3 O 0.5804(3) 0.8200(2) 0.41756(17) 0.0427(10) Uani 1 1 d . . . . . F6 F 0.0247(3) 0.90768(18) 0.0606(2) 0.0614(11) Uani 1 1 d . . . . . O6 O 0.2276(3) 0.87924(19) 0.03037(17) 0.0358(9) Uani 1 1 d . . . . . C6 C 0.0804(4) 0.8458(3) 0.3498(3) 0.0419(14) Uani 1 1 d . U . . . C5 C 0.3309(3) 0.7676(2) 0.3106(2) 0.0156(8) Uani 1 1 d . . . . . F5 F 0.0032(3) 0.8235(2) 0.1201(2) 0.0624(11) Uani 1 1 d . . . . . O5 O 0.2076(3) 0.77407(19) 0.07845(18) 0.0384(9) Uani 1 1 d . . . . . C7 C 0.0099(6) 0.8352(4) 0.4056(4) 0.082(3) Uani 1 1 d . U . . . H02D H 0.040792 0.850611 0.446276 0.123 Uiso 1 1 calc R U . . . H02E H -0.004910 0.789036 0.409479 0.123 Uiso 1 1 calc R U . . . H02F H -0.052073 0.859062 0.397422 0.123 Uiso 1 1 calc R U . . . C8 C 0.1102(6) 0.9168(3) 0.3443(5) 0.093(3) Uani 1 1 d . U . . . H02A H 0.050157 0.943816 0.344231 0.140 Uiso 1 1 calc R U . . . H02B H 0.146956 0.923652 0.303562 0.140 Uiso 1 1 calc R U . . . H02C H 0.152767 0.928596 0.381621 0.140 Uiso 1 1 calc R U . . . C29 C 0.1180(4) 0.4783(3) 0.3333(3) 0.0361(13) Uani 1 1 d . . . . . H01Q H 0.104731 0.433506 0.338123 0.043 Uiso 1 1 calc R U . . . C28 C 0.1322(4) 0.5168(3) 0.3877(3) 0.0330(12) Uani 1 1 d . . . . . H28 H 0.128440 0.498177 0.430078 0.040 Uiso 1 1 calc R U . . . C27 C 0.1518(4) 0.5818(3) 0.3814(2) 0.0340(13) Uani 1 1 d . . . . . H01E H 0.162468 0.607709 0.419169 0.041 Uiso 1 1 calc R U . . . C26 C 0.1558(4) 0.6092(3) 0.3195(2) 0.0277(11) Uani 1 1 d . . . . . H01D H 0.167819 0.654191 0.314792 0.033 Uiso 1 1 calc R U . . . C25 C 0.1421(3) 0.5703(2) 0.2636(2) 0.0222(10) Uani 1 1 d . . . . . C24 C -0.0009(4) 0.6648(3) 0.1083(3) 0.0326(12) Uani 1 1 d . . . . . H24 H 0.053114 0.686348 0.087758 0.039 Uiso 1 1 calc R U . . . C23 C -0.0974(4) 0.6733(3) 0.0846(3) 0.0381(14) Uani 1 1 d . . . . . H23 H -0.109624 0.700317 0.047822 0.046 Uiso 1 1 calc R U . . . C22 C -0.1754(4) 0.6421(3) 0.1151(3) 0.0388(14) Uani 1 1 d . . . . . H01T H -0.241292 0.647557 0.098659 0.047 Uiso 1 1 calc R U . . . C9 C 0.0253(6) 0.8276(5) 0.2870(4) 0.077(3) Uani 1 1 d . U . . . H02G H -0.034794 0.854222 0.282464 0.115 Uiso 1 1 calc R U . . . H02H H 0.006234 0.781899 0.288762 0.115 Uiso 1 1 calc R U . . . H02I H 0.068920 0.834802 0.249410 0.115 Uiso 1 1 calc R U . . . C30 C 0.1234(4) 0.5057(3) 0.2716(2) 0.0295(11) Uani 1 1 d . . . . . H30 H 0.114014 0.479170 0.234137 0.035 Uiso 1 1 calc R U . . . C31 C 0.1860(4) 0.5468(2) 0.1277(2) 0.0214(9) Uani 1 1 d . . . . . C32 C 0.1244(4) 0.5218(3) 0.0796(3) 0.0328(12) Uani 1 1 d . . . . . H32 H 0.057828 0.537030 0.075257 0.039 Uiso 1 1 calc R U . . . C33 C 0.1596(5) 0.4743(3) 0.0375(3) 0.0412(14) Uani 1 1 d . . . . . H33 H 0.116701 0.457132 0.004709 0.049 Uiso 1 1 calc R U . . . C34 C 0.2566(4) 0.4520(3) 0.0430(3) 0.0350(13) Uani 1 1 d . . . . . H01W H 0.280347 0.419781 0.013942 0.042 Uiso 1 1 calc R U . . . C35 C 0.3187(4) 0.4768(3) 0.0912(3) 0.0348(13) Uani 1 1 d . . . . . H35 H 0.385239 0.461430 0.095540 0.042 Uiso 1 1 calc R U . . . C36 C 0.2832(4) 0.5244(3) 0.1332(2) 0.0288(11) Uani 1 1 d . . . . . H36 H 0.326081 0.541708 0.165943 0.035 Uiso 1 1 calc R U . . . C37 C 0.5103(3) 0.5037(2) 0.3972(2) 0.0213(9) Uani 1 1 d . . . . . C38 C 0.4071(4) 0.4950(2) 0.3993(2) 0.0280(11) Uani 1 1 d . . . . . H01R H 0.364166 0.526052 0.379599 0.034 Uiso 1 1 calc R U . . . C39 C 0.3669(4) 0.4416(3) 0.4300(3) 0.0322(12) Uani 1 1 d . . . . . H39 H 0.296586 0.436205 0.431628 0.039 Uiso 1 1 calc R U . . . C40 C 0.4290(4) 0.3961(2) 0.4582(2) 0.0275(11) Uani 1 1 d . . . . . H01M H 0.401444 0.358811 0.478152 0.033 Uiso 1 1 calc R U . . . C41 C 0.5309(4) 0.4048(2) 0.4574(2) 0.0276(11) Uani 1 1 d . . . . . H01N H 0.573299 0.373832 0.477751 0.033 Uiso 1 1 calc R U . . . C42 C 0.5723(4) 0.4586(2) 0.4271(2) 0.0257(10) Uani 1 1 d . . . . . H01S H 0.642568 0.464533 0.426871 0.031 Uiso 1 1 calc R U . . . C43 C 0.6863(4) 0.5860(2) 0.3748(2) 0.0226(10) Uani 1 1 d . . . . . C44 C 0.7601(4) 0.5410(3) 0.3590(3) 0.0326(12) Uani 1 1 d . . . . . H44 H 0.743163 0.502398 0.336404 0.039 Uiso 1 1 calc R U . . . C45 C 0.8588(4) 0.5535(3) 0.3766(3) 0.0415(14) Uani 1 1 d . . . . . H45 H 0.909479 0.523096 0.366482 0.050 Uiso 1 1 calc R U . . . C46 C 0.8830(4) 0.6102(4) 0.4090(3) 0.0498(17) Uani 1 1 d . . . . . H01I H 0.950545 0.618570 0.420579 0.060 Uiso 1 1 calc R U . . . C47 C 0.8111(4) 0.6541(3) 0.4244(3) 0.0414(14) Uani 1 1 d . . . . . H01V H 0.828619 0.692802 0.446703 0.050 Uiso 1 1 calc R U . . . C48 C 0.7123(4) 0.6424(3) 0.4076(2) 0.0302(11) Uani 1 1 d . . . . . H48 H 0.662227 0.673032 0.418428 0.036 Uiso 1 1 calc R U . . . C49 C 0.4467(4) 0.8659(2) 0.4930(2) 0.0289(11) Uani 1 1 d . . . . . C50 C 0.0548(4) 0.8473(3) 0.0701(3) 0.0392(14) Uani 1 1 d . . . . . C00S C 0.5629(3) 0.5458(2) 0.2675(2) 0.0210(9) Uani 1 1 d . . . . . C10 C 0.4064(3) 0.7685(2) 0.25757(19) 0.0155(8) Uani 1 1 d . . . . . C11 C 0.5035(3) 0.7874(2) 0.2702(2) 0.0185(9) Uani 1 1 d . . . . . H11 H 0.522960 0.798530 0.313517 0.022 Uiso 1 1 calc R U . . . C12 C 0.5732(3) 0.7901(2) 0.2198(2) 0.0188(9) Uani 1 1 d . . . . . C13 C 0.5376(4) 0.7766(2) 0.1571(2) 0.0234(10) Uani 1 1 d . . . . . H01O H 0.581235 0.779830 0.120728 0.028 Uiso 1 1 calc R U . . . C14 C 0.4399(4) 0.7588(2) 0.1474(2) 0.0234(10) Uani 1 1 d . . . . . H01J H 0.417464 0.750140 0.104124 0.028 Uiso 1 1 calc R U . . . C15 C 0.6812(4) 0.8075(2) 0.2345(2) 0.0252(10) Uani 1 1 d . . . . . C16 C 0.7226(4) 0.7571(3) 0.2838(3) 0.0400(14) Uani 1 1 d . . . . . H01A H 0.687542 0.761359 0.325477 0.060 Uiso 1 1 calc R U . . . H01B H 0.794108 0.764555 0.290704 0.060 Uiso 1 1 calc R U . . . H01C H 0.712281 0.713552 0.266243 0.060 Uiso 1 1 calc R U . . . C19 C 0.0169(3) 0.6254(2) 0.1613(2) 0.0212(9) Uani 1 1 d . . . . . C17 C 0.7465(4) 0.8056(3) 0.1727(3) 0.0353(13) Uani 1 1 d . . . . . H01F H 0.740280 0.763148 0.151860 0.053 Uiso 1 1 calc R U . . . H01G H 0.816342 0.813188 0.184927 0.053 Uiso 1 1 calc R U . . . H01H H 0.724319 0.839137 0.142136 0.053 Uiso 1 1 calc R U . . . C18 C 0.6857(4) 0.8742(3) 0.2651(3) 0.0418(14) Uani 1 1 d . . . . . H01X H 0.658265 0.905987 0.234358 0.063 Uiso 1 1 calc R U . . . H01Y H 0.755179 0.885153 0.275344 0.063 Uiso 1 1 calc R U . . . H H 0.646407 0.874542 0.305402 0.063 Uiso 1 1 calc R U . . . C01H C 0.5605(4) 0.5925(2) 0.2192(2) 0.0248(10) Uani 1 1 d . . . . . H01K H 0.550890 0.636556 0.230469 0.030 Uiso 1 1 calc R U . . . C01I C 0.5721(4) 0.5749(3) 0.1541(2) 0.0293(11) Uani 1 1 d . . . . . H01L H 0.569616 0.607027 0.120998 0.035 Uiso 1 1 calc R U . . . C01S C 0.5755(4) 0.4816(3) 0.2510(2) 0.0346(13) Uani 1 1 d . . . . . H01U H 0.575522 0.449569 0.284275 0.042 Uiso 1 1 calc R U . . . C01Y C 0.5872(4) 0.5110(3) 0.1371(2) 0.0324(12) Uani 1 1 d . . . . . H01 H 0.596871 0.499191 0.092633 0.039 Uiso 1 1 calc R U . . . C01Z C 0.5880(5) 0.4638(3) 0.1865(3) 0.0387(14) Uani 1 1 d . . . . . H1 H 0.597224 0.419677 0.175564 0.046 Uiso 1 1 calc R U . . . C20 C -0.0619(4) 0.5949(3) 0.1922(3) 0.0327(12) Uani 1 1 d . . . . . H20 H -0.049936 0.568295 0.229230 0.039 Uiso 1 1 calc R U . . . C21 C -0.1597(4) 0.6035(3) 0.1685(3) 0.0397(14) Uani 1 1 d . . . . . H01Z H -0.214213 0.582824 0.189248 0.048 Uiso 1 1 calc R U . . . 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 0.01927(9) 0.01986(9) 0.01946(8) 0.00190(7) 0.00183(6) 0.00344(7) O1 0.032(2) 0.038(2) 0.0225(17) -0.0023(15) -0.0066(15) -0.0044(17) S1 0.0299(7) 0.0284(6) 0.0148(5) -0.0008(5) -0.0009(4) -0.0060(5) F1 0.053(2) 0.0240(16) 0.0403(18) 0.0034(14) -0.0072(15) -0.0064(15) C1 0.021(2) 0.026(2) 0.0131(19) 0.0017(17) 0.0031(16) -0.0009(19) N1 0.0151(18) 0.0213(19) 0.0138(16) -0.0016(14) 0.0016(13) 0.0002(15) P1 0.0195(6) 0.0206(6) 0.0203(5) 0.0014(5) 0.0009(4) 0.0025(5) Au2 0.02062(9) 0.02103(9) 0.01878(8) -0.00264(7) 0.00004(6) -0.00396(7) O2 0.039(2) 0.0248(19) 0.0308(19) 0.0017(15) -0.0070(16) -0.0070(16) S2 0.0283(7) 0.0309(7) 0.0194(5) 0.0009(5) -0.0017(5) -0.0002(5) F2 0.048(2) 0.040(2) 0.053(2) 0.0159(17) 0.0219(17) 0.0101(16) C2 0.021(2) 0.028(3) 0.019(2) -0.0008(19) 0.0051(18) 0.001(2) N2 0.021(2) 0.0174(19) 0.0189(18) -0.0003(15) 0.0010(15) -0.0027(15) P2 0.0178(6) 0.0202(6) 0.0203(5) -0.0024(5) -0.0013(4) -0.0013(5) F4 0.038(2) 0.059(2) 0.057(2) -0.0172(19) -0.0171(17) 0.0030(18) O4 0.059(3) 0.055(3) 0.0189(18) -0.0030(18) -0.0045(18) -0.004(2) C4 0.026(2) 0.019(2) 0.017(2) 0.0022(18) 0.0009(17) 0.0042(19) C3 0.020(2) 0.023(2) 0.024(2) -0.0004(19) 0.0000(18) 0.0030(19) F3 0.046(2) 0.0384(19) 0.057(2) 0.0118(17) -0.0260(17) -0.0047(16) O3 0.056(3) 0.054(3) 0.0185(17) -0.0029(17) 0.0091(17) -0.018(2) F6 0.051(2) 0.046(2) 0.087(3) -0.010(2) -0.009(2) 0.0250(19) O6 0.038(2) 0.046(2) 0.0242(18) 0.0047(17) -0.0009(16) -0.0094(18) C6 0.026(3) 0.050(4) 0.050(3) 0.013(3) 0.008(2) 0.023(3) C5 0.015(2) 0.014(2) 0.0177(19) -0.0008(16) 0.0018(16) -0.0012(16) F5 0.050(2) 0.073(3) 0.065(3) -0.006(2) 0.029(2) -0.011(2) O5 0.040(2) 0.037(2) 0.038(2) 0.0027(18) -0.0062(18) 0.0109(18) C7 0.048(4) 0.116(7) 0.082(6) 0.028(5) 0.026(4) 0.050(5) C8 0.061(5) 0.042(4) 0.177(9) 0.010(5) 0.013(6) 0.030(4) C29 0.038(3) 0.032(3) 0.039(3) 0.005(2) 0.012(2) 0.003(2) C28 0.023(3) 0.048(3) 0.028(3) 0.010(2) 0.004(2) 0.004(2) C27 0.028(3) 0.050(4) 0.025(2) -0.003(2) -0.003(2) -0.007(3) C26 0.027(3) 0.028(3) 0.028(2) -0.004(2) 0.001(2) -0.008(2) C25 0.016(2) 0.029(3) 0.022(2) 0.0022(19) 0.0030(17) -0.0023(19) C24 0.032(3) 0.031(3) 0.035(3) 0.003(2) 0.000(2) 0.002(2) C23 0.033(3) 0.044(3) 0.037(3) 0.002(3) -0.009(2) 0.013(3) C22 0.030(3) 0.039(3) 0.047(3) -0.012(3) -0.010(3) 0.013(3) C9 0.044(4) 0.119(7) 0.067(5) 0.002(5) -0.013(4) 0.032(4) C30 0.031(3) 0.029(3) 0.029(3) -0.003(2) 0.006(2) 0.000(2) C31 0.023(2) 0.018(2) 0.023(2) -0.0024(18) 0.0004(18) 0.0021(19) C32 0.022(3) 0.031(3) 0.045(3) -0.011(2) -0.003(2) 0.002(2) C33 0.041(3) 0.042(3) 0.040(3) -0.024(3) -0.007(3) 0.000(3) C34 0.042(3) 0.028(3) 0.036(3) -0.010(2) 0.011(2) 0.008(2) C35 0.030(3) 0.039(3) 0.035(3) -0.002(2) 0.005(2) 0.011(2) C36 0.022(3) 0.036(3) 0.028(2) -0.004(2) 0.003(2) 0.002(2) C37 0.020(2) 0.021(2) 0.024(2) 0.0009(18) 0.0022(18) 0.0010(18) C38 0.023(3) 0.026(3) 0.035(3) 0.003(2) -0.002(2) 0.002(2) C39 0.028(3) 0.031(3) 0.038(3) 0.002(2) 0.005(2) -0.001(2) C40 0.036(3) 0.020(2) 0.026(2) 0.001(2) 0.004(2) -0.005(2) C41 0.033(3) 0.024(3) 0.026(2) 0.005(2) 0.002(2) 0.004(2) C42 0.024(3) 0.030(3) 0.024(2) 0.002(2) 0.0017(19) -0.001(2) C43 0.021(2) 0.027(3) 0.020(2) 0.0047(19) 0.0031(18) 0.001(2) C44 0.026(3) 0.040(3) 0.032(3) -0.002(2) 0.001(2) 0.006(2) C45 0.026(3) 0.054(4) 0.045(3) 0.000(3) 0.002(2) 0.013(3) C46 0.022(3) 0.077(5) 0.050(4) -0.003(4) -0.005(3) -0.004(3) C47 0.030(3) 0.047(4) 0.047(3) -0.007(3) -0.003(3) -0.012(3) C48 0.026(3) 0.034(3) 0.030(3) 0.002(2) 0.003(2) -0.001(2) C49 0.034(3) 0.026(3) 0.027(2) 0.009(2) -0.003(2) -0.003(2) C50 0.034(3) 0.043(3) 0.041(3) -0.007(3) 0.008(3) 0.001(3) C00S 0.020(2) 0.023(2) 0.020(2) -0.0020(18) 0.0010(17) 0.0015(19) C10 0.021(2) 0.013(2) 0.0130(18) -0.0003(16) 0.0029(16) -0.0005(17) C11 0.022(2) 0.020(2) 0.0134(19) -0.0009(17) 0.0009(16) -0.0023(18) C12 0.017(2) 0.018(2) 0.021(2) 0.0014(17) 0.0020(17) -0.0015(17) C13 0.024(2) 0.025(2) 0.021(2) -0.0043(19) 0.0115(18) -0.006(2) C14 0.030(3) 0.025(3) 0.015(2) -0.0032(18) 0.0018(18) -0.008(2) C15 0.018(2) 0.031(3) 0.026(2) 0.003(2) 0.0045(18) -0.005(2) C16 0.020(3) 0.054(4) 0.046(3) 0.017(3) -0.004(2) 0.000(3) C19 0.020(2) 0.018(2) 0.025(2) -0.0066(19) -0.0025(18) 0.0013(18) C17 0.024(3) 0.044(3) 0.038(3) 0.000(3) 0.014(2) -0.006(2) C18 0.035(3) 0.045(4) 0.046(3) -0.006(3) 0.012(3) -0.014(3) C01H 0.025(3) 0.027(3) 0.023(2) 0.001(2) -0.0025(19) 0.001(2) C01I 0.028(3) 0.037(3) 0.023(2) 0.007(2) -0.001(2) -0.003(2) C01S 0.052(4) 0.028(3) 0.024(2) 0.003(2) 0.001(2) 0.005(3) C01Y 0.035(3) 0.039(3) 0.023(2) -0.006(2) 0.000(2) -0.002(2) C01Z 0.060(4) 0.030(3) 0.026(3) -0.004(2) 0.001(3) 0.003(3) C20 0.025(3) 0.035(3) 0.038(3) 0.005(2) -0.002(2) -0.002(2) C21 0.020(3) 0.048(4) 0.051(4) -0.003(3) -0.004(2) 0.001(2) loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Au Au -2.0133 8.8022 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.0060 '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' loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag N1 Au1 P1 171.66(10) . . ? O3 S1 O1 115.0(2) . . ? O3 S1 O2 115.2(2) . . ? O1 S1 O2 114.6(2) . . ? O3 S1 C49 102.9(2) . . ? O1 S1 C49 103.5(2) . . ? O2 S1 C49 103.2(2) . . ? N1 C1 C2 122.3(4) . . ? N1 C1 H01P 118.9 . . ? C2 C1 H01P 118.9 . . ? C1 N1 C5 118.5(4) . . ? C1 N1 Au1 119.0(3) . . ? C5 N1 Au1 121.0(3) . . ? C37 P1 C43 109.3(2) . . ? C37 P1 C00S 105.3(2) . . ? C43 P1 C00S 104.1(2) . . ? C37 P1 Au1 112.02(16) . . ? C43 P1 Au1 114.84(17) . . ? C00S P1 Au1 110.62(16) . . ? N2 Au2 P2 165.90(11) . . ? O6 S2 O4 115.6(2) . . ? O6 S2 O5 113.9(2) . . ? O4 S2 O5 115.8(2) . . ? O6 S2 C50 102.4(3) . . ? O4 S2 C50 104.0(3) . . ? O5 S2 C50 102.5(3) . . ? C1 C2 C3 120.8(4) . . ? C1 C2 H2 119.6 . . ? C3 C2 H2 119.6 . . ? C14 N2 C10 118.0(4) . . ? C14 N2 Au2 119.2(3) . . ? C10 N2 Au2 119.1(3) . . ? C25 P2 C19 106.6(2) . . ? C25 P2 C31 105.3(2) . . ? C19 P2 C31 104.7(2) . . ? C25 P2 Au2 110.63(16) . . ? C19 P2 Au2 117.67(16) . . ? C31 P2 Au2 111.06(16) . . ? C5 C4 C3 120.9(4) . . ? C5 C4 H4 119.6 . . ? C3 C4 H4 119.6 . . ? C2 C3 C4 116.0(4) . . ? C2 C3 C6 123.5(4) . . ? C4 C3 C6 120.6(4) . . ? C7 C6 C3 112.6(5) . . ? C7 C6 C9 107.4(6) . . ? C3 C6 C9 109.8(5) . . ? C7 C6 C8 111.2(7) . . ? C3 C6 C8 108.1(5) . . ? C9 C6 C8 107.6(6) . . ? N1 C5 C4 121.5(4) . . ? N1 C5 C10 118.1(4) . . ? C4 C5 C10 120.4(4) . . ? C6 C7 H02D 109.5 . . ? C6 C7 H02E 109.5 . . ? H02D C7 H02E 109.5 . . ? C6 C7 H02F 109.5 . . ? H02D C7 H02F 109.5 . . ? H02E C7 H02F 109.5 . . ? C6 C8 H02A 109.5 . . ? C6 C8 H02B 109.5 . . ? H02A C8 H02B 109.5 . . ? C6 C8 H02C 109.5 . . ? H02A C8 H02C 109.5 . . ? H02B C8 H02C 109.5 . . ? C28 C29 C30 119.3(5) . . ? C28 C29 H01Q 120.3 . . ? C30 C29 H01Q 120.3 . . ? C27 C28 C29 121.0(5) . . ? C27 C28 H28 119.5 . . ? C29 C28 H28 119.5 . . ? C28 C27 C26 119.5(5) . . ? C28 C27 H01E 120.2 . . ? C26 C27 H01E 120.2 . . ? C27 C26 C25 120.0(5) . . ? C27 C26 H01D 120.0 . . ? C25 C26 H01D 120.0 . . ? C30 C25 C26 119.0(4) . . ? C30 C25 P2 123.1(4) . . ? C26 C25 P2 117.9(4) . . ? C19 C24 C23 120.4(5) . . ? C19 C24 H24 119.8 . . ? C23 C24 H24 119.8 . . ? C22 C23 C24 119.2(5) . . ? C22 C23 H23 120.4 . . ? C24 C23 H23 120.4 . . ? C21 C22 C23 121.4(5) . . ? C21 C22 H01T 119.3 . . ? C23 C22 H01T 119.3 . . ? C6 C9 H02G 109.5 . . ? C6 C9 H02H 109.5 . . ? H02G C9 H02H 109.5 . . ? C6 C9 H02I 109.5 . . ? H02G C9 H02I 109.5 . . ? H02H C9 H02I 109.5 . . ? C25 C30 C29 121.2(5) . . ? C25 C30 H30 119.4 . . ? C29 C30 H30 119.4 . . ? C32 C31 C36 119.3(4) . . ? C32 C31 P2 122.7(4) . . ? C36 C31 P2 118.1(4) . . ? C31 C32 C33 120.2(5) . . ? C31 C32 H32 119.9 . . ? C33 C32 H32 119.9 . . ? C34 C33 C32 120.5(5) . . ? C34 C33 H33 119.7 . . ? C32 C33 H33 119.7 . . ? C33 C34 C35 119.7(5) . . ? C33 C34 H01W 120.2 . . ? C35 C34 H01W 120.2 . . ? C34 C35 C36 119.6(5) . . ? C34 C35 H35 120.2 . . ? C36 C35 H35 120.2 . . ? C31 C36 C35 120.7(5) . . ? C31 C36 H36 119.6 . . ? C35 C36 H36 119.6 . . ? C42 C37 C38 119.4(4) . . ? C42 C37 P1 122.9(4) . . ? C38 C37 P1 117.7(4) . . ? C39 C38 C37 120.4(5) . . ? C39 C38 H01R 119.8 . . ? C37 C38 H01R 119.8 . . ? C40 C39 C38 120.0(5) . . ? C40 C39 H39 120.0 . . ? C38 C39 H39 120.0 . . ? C41 C40 C39 120.1(5) . . ? C41 C40 H01M 119.9 . . ? C39 C40 H01M 119.9 . . ? C40 C41 C42 120.4(5) . . ? C40 C41 H01N 119.8 . . ? C42 C41 H01N 119.8 . . ? C37 C42 C41 119.7(5) . . ? C37 C42 H01S 120.1 . . ? C41 C42 H01S 120.1 . . ? C48 C43 C44 119.8(5) . . ? C48 C43 P1 119.4(4) . . ? C44 C43 P1 120.9(4) . . ? C45 C44 C43 119.2(5) . . ? C45 C44 H44 120.4 . . ? C43 C44 H44 120.4 . . ? C46 C45 C44 120.0(6) . . ? C46 C45 H45 120.0 . . ? C44 C45 H45 120.0 . . ? C47 C46 C45 120.8(6) . . ? C47 C46 H01I 119.6 . . ? C45 C46 H01I 119.6 . . ? C46 C47 C48 120.0(6) . . ? C46 C47 H01V 120.0 . . ? C48 C47 H01V 120.0 . . ? C47 C48 C43 120.2(5) . . ? C47 C48 H48 119.9 . . ? C43 C48 H48 119.9 . . ? F2 C49 F3 108.0(4) . . ? F2 C49 F1 106.9(4) . . ? F3 C49 F1 106.8(4) . . ? F2 C49 S1 112.5(3) . . ? F3 C49 S1 111.4(4) . . ? F1 C49 S1 110.9(4) . . ? F6 C50 F5 107.6(5) . . ? F6 C50 F4 107.2(5) . . ? F5 C50 F4 106.4(5) . . ? F6 C50 S2 112.0(4) . . ? F5 C50 S2 112.2(4) . . ? F4 C50 S2 111.1(4) . . ? C01S C00S C01H 120.1(4) . . ? C01S C00S P1 121.8(4) . . ? C01H C00S P1 117.9(4) . . ? N2 C10 C11 121.9(4) . . ? N2 C10 C5 117.3(4) . . ? C11 C10 C5 120.8(4) . . ? C10 C11 C12 120.5(4) . . ? C10 C11 H11 119.8 . . ? C12 C11 H11 119.8 . . ? C13 C12 C11 116.4(4) . . ? C13 C12 C15 123.3(4) . . ? C11 C12 C15 120.3(4) . . ? C14 C13 C12 120.4(4) . . ? C14 C13 H01O 119.8 . . ? C12 C13 H01O 119.8 . . ? N2 C14 C13 122.7(4) . . ? N2 C14 H01J 118.6 . . ? C13 C14 H01J 118.6 . . ? C18 C15 C12 109.4(4) . . ? C18 C15 C17 109.9(4) . . ? C12 C15 C17 112.1(4) . . ? C18 C15 C16 109.4(5) . . ? C12 C15 C16 107.8(4) . . ? C17 C15 C16 108.2(4) . . ? C15 C16 H01A 109.5 . . ? C15 C16 H01B 109.5 . . ? H01A C16 H01B 109.5 . . ? C15 C16 H01C 109.5 . . ? H01A C16 H01C 109.5 . . ? H01B C16 H01C 109.5 . . ? C24 C19 C20 119.9(5) . . ? C24 C19 P2 118.3(4) . . ? C20 C19 P2 121.6(4) . . ? C15 C17 H01F 109.5 . . ? C15 C17 H01G 109.5 . . ? H01F C17 H01G 109.5 . . ? C15 C17 H01H 109.5 . . ? H01F C17 H01H 109.5 . . ? H01G C17 H01H 109.5 . . ? C15 C18 H01X 109.5 . . ? C15 C18 H01Y 109.5 . . ? H01X C18 H01Y 109.5 . . ? C15 C18 H 109.5 . . ? H01X C18 H 109.5 . . ? H01Y C18 H 109.5 . . ? C00S C01H C01I 119.9(5) . . ? C00S C01H H01K 120.1 . . ? C01I C01H H01K 120.1 . . ? C01Y C01I C01H 120.7(5) . . ? C01Y C01I H01L 119.7 . . ? C01H C01I H01L 119.7 . . ? C01Z C01S C00S 120.3(5) . . ? C01Z C01S H01U 119.8 . . ? C00S C01S H01U 119.8 . . ? C01I C01Y C01Z 118.9(5) . . ? C01I C01Y H01 120.6 . . ? C01Z C01Y H01 120.6 . . ? C01S C01Z C01Y 120.1(5) . . ? C01S C01Z H1 119.9 . . ? C01Y C01Z H1 119.9 . . ? C19 C20 C21 119.8(5) . . ? C19 C20 H20 120.1 . . ? C21 C20 H20 120.1 . . ? C22 C21 C20 119.2(6) . . ? C22 C21 H01Z 120.4 . . ? C20 C21 H01Z 120.4 . . ? 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 N1 2.089(4) . ? Au1 P1 2.2349(13) . ? O1 S1 1.439(3) . ? S1 O3 1.427(4) . ? S1 O2 1.449(4) . ? S1 C49 1.825(6) . ? F1 C49 1.347(6) . ? C1 N1 1.345(5) . ? C1 C2 1.377(6) . ? C1 H01P 0.9500 . ? N1 C5 1.348(5) . ? P1 C37 1.805(5) . ? P1 C43 1.809(5) . ? P1 C00S 1.821(5) . ? Au2 N2 2.098(4) . ? Au2 P2 2.2224(12) . ? S2 O6 1.430(4) . ? S2 O4 1.436(4) . ? S2 O5 1.439(4) . ? S2 C50 1.820(6) . ? F2 C49 1.327(6) . ? C2 C3 1.397(6) . ? C2 H2 0.9500 . ? N2 C14 1.340(6) . ? N2 C10 1.352(5) . ? P2 C25 1.810(5) . ? P2 C19 1.812(5) . ? P2 C31 1.819(5) . ? F4 C50 1.347(6) . ? C4 C5 1.387(6) . ? C4 C3 1.400(6) . ? C4 H4 0.9500 . ? C3 C6 1.519(7) . ? F3 C49 1.331(6) . ? F6 C50 1.327(7) . ? C6 C7 1.502(9) . ? C6 C9 1.524(9) . ? C6 C8 1.528(10) . ? C5 C10 1.488(6) . ? F5 C50 1.332(7) . ? C7 H02D 0.9800 . ? C7 H02E 0.9800 . ? C7 H02F 0.9800 . ? C8 H02A 0.9800 . ? C8 H02B 0.9800 . ? C8 H02C 0.9800 . ? C29 C28 1.380(8) . ? C29 C30 1.385(7) . ? C29 H01Q 0.9500 . ? C28 C27 1.378(8) . ? C28 H28 0.9500 . ? C27 C26 1.389(7) . ? C27 H01E 0.9500 . ? C26 C25 1.409(6) . ? C26 H01D 0.9500 . ? C25 C30 1.372(7) . ? C24 C19 1.377(7) . ? C24 C23 1.389(7) . ? C24 H24 0.9500 . ? C23 C22 1.380(8) . ? C23 H23 0.9500 . ? C22 C21 1.367(8) . ? C22 H01T 0.9500 . ? C9 H02G 0.9800 . ? C9 H02H 0.9800 . ? C9 H02I 0.9800 . ? C30 H30 0.9500 . ? C31 C32 1.380(7) . ? C31 C36 1.387(7) . ? C32 C33 1.390(7) . ? C32 H32 0.9500 . ? C33 C34 1.383(8) . ? C33 H33 0.9500 . ? C34 C35 1.384(8) . ? C34 H01W 0.9500 . ? C35 C36 1.393(7) . ? C35 H35 0.9500 . ? C36 H36 0.9500 . ? C37 C42 1.388(6) . ? C37 C38 1.396(7) . ? C38 C39 1.382(7) . ? C38 H01R 0.9500 . ? C39 C40 1.381(7) . ? C39 H39 0.9500 . ? C40 C41 1.377(7) . ? C40 H01M 0.9500 . ? C41 C42 1.393(7) . ? C41 H01N 0.9500 . ? C42 H01S 0.9500 . ? C43 C48 1.390(7) . ? C43 C44 1.398(7) . ? C44 C45 1.392(8) . ? C44 H44 0.9500 . ? C45 C46 1.386(9) . ? C45 H45 0.9500 . ? C46 C47 1.364(9) . ? C46 H01I 0.9500 . ? C47 C48 1.387(7) . ? C47 H01V 0.9500 . ? C48 H48 0.9500 . ? C00S C01S 1.381(7) . ? C00S C01H 1.383(6) . ? C10 C11 1.381(6) . ? C11 C12 1.396(6) . ? C11 H11 0.9500 . ? C12 C13 1.394(6) . ? C12 C15 1.520(6) . ? C13 C14 1.374(6) . ? C13 H01O 0.9500 . ? C14 H01J 0.9500 . ? C15 C18 1.517(8) . ? C15 C17 1.541(6) . ? C15 C16 1.550(7) . ? C16 H01A 0.9800 . ? C16 H01B 0.9800 . ? C16 H01C 0.9800 . ? C19 C20 1.386(7) . ? C17 H01F 0.9800 . ? C17 H01G 0.9800 . ? C17 H01H 0.9800 . ? C18 H01X 0.9800 . ? C18 H01Y 0.9800 . ? C18 H 0.9800 . ? C01H C01I 1.389(6) . ? C01H H01K 0.9500 . ? C01I C01Y 1.383(7) . ? C01I H01L 0.9500 . ? C01S C01Z 1.380(7) . ? C01S H01U 0.9500 . ? C01Y C01Z 1.406(7) . ? C01Y H01 0.9500 . ? C01Z H1 0.9500 . ? C20 C21 1.405(7) . ? C20 H20 0.9500 . ? C21 H01Z 0.9500 . ?