#------------------------------------------------------------------------------ #$Date: 2020-08-20 04:45:48 +0300 (Thu, 20 Aug 2020) $ #$Revision: 255464 $ #$URL: file:///home/coder/svn-repositories/cod/cif/7/70/52/7705207.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_7705207 loop_ _publ_author_name 'Siewert, Jan-Erik' 'Schumann, Andr\'e' 'Fischer, Malte' 'Schmidt, Christoph' 'Taeufer, Tobias' 'Hering-Junghans, Christian' _publ_section_title ; Terphenyl(bisamino)phosphines: Electron-rich Ligands for Gold-Catalysis ; _journal_name_full 'Dalton Transactions' _journal_paper_doi 10.1039/D0DT02435J _journal_year 2020 _chemical_formula_moiety 'C33 H45 Au F3 N2 O3 P S' _chemical_formula_sum 'C33 H45 Au F3 N2 O3 P S' _chemical_formula_weight 834.70 _space_group_crystal_system monoclinic _space_group_IT_number 15 _space_group_name_Hall '-C 2yc' _space_group_name_H-M_alt 'C 1 2/c 1' _atom_sites_solution_hydrogens geom _audit_creation_method SHELXL-2014/7 _audit_update_record ; 2020-07-07 deposited with the CCDC. 2020-08-18 downloaded from the CCDC. ; _cell_angle_alpha 90 _cell_angle_beta 113.2050(10) _cell_angle_gamma 90 _cell_formula_units_Z 8 _cell_length_a 36.4006(15) _cell_length_b 12.4031(5) _cell_length_c 16.3034(6) _cell_measurement_reflns_used 9943 _cell_measurement_temperature 150(2) _cell_measurement_theta_max 30.60 _cell_measurement_theta_min 2.44 _cell_volume 6765.2(5) _computing_cell_refinement 'SAINT (Bruker, 2013)' _computing_data_collection 'APEX2 (Bruker, 2014)' _computing_data_reduction SAINT _computing_molecular_graphics 'ORTEP-3v2.01 (Farrugia, 1997)' _computing_publication_material 'SHELXL-2014/7 (Sheldrick, 2014)' _computing_structure_refinement 'SHELXL-2014/7 (Sheldrick, 2014)' _computing_structure_solution 'SHELXT-2014 (Sheldrick, 2014)' _diffrn_ambient_temperature 150(2) _diffrn_detector_area_resol_mean 8.333 _diffrn_measured_fraction_theta_full 0.999 _diffrn_measured_fraction_theta_max 1.000 _diffrn_measurement_device_type 'Bruker APEX-II CCD' _diffrn_measurement_method '\f and \w scans' _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0232 _diffrn_reflns_av_unetI/netI 0.0142 _diffrn_reflns_Laue_measured_fraction_full 0.999 _diffrn_reflns_Laue_measured_fraction_max 1.000 _diffrn_reflns_limit_h_max 51 _diffrn_reflns_limit_h_min -51 _diffrn_reflns_limit_k_max 17 _diffrn_reflns_limit_k_min -17 _diffrn_reflns_limit_l_max 22 _diffrn_reflns_limit_l_min -22 _diffrn_reflns_number 72729 _diffrn_reflns_point_group_measured_fraction_full 0.999 _diffrn_reflns_point_group_measured_fraction_max 1.000 _diffrn_reflns_theta_full 25.242 _diffrn_reflns_theta_max 30.000 _diffrn_reflns_theta_min 1.751 _diffrn_source 'fine-focus sealed tube' _exptl_absorpt_coefficient_mu 4.510 _exptl_absorpt_correction_T_max 0.51 _exptl_absorpt_correction_T_min 0.35 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details 'SADABS (Bruker, 2014)' _exptl_crystal_colour colorless _exptl_crystal_density_diffrn 1.639 _exptl_crystal_description block _exptl_crystal_F_000 3344 _exptl_crystal_size_max 0.419 _exptl_crystal_size_mid 0.230 _exptl_crystal_size_min 0.174 _refine_diff_density_max 1.062 _refine_diff_density_min -0.446 _refine_diff_density_rms 0.069 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.043 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 438 _refine_ls_number_reflns 9877 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.043 _refine_ls_R_factor_all 0.0188 _refine_ls_R_factor_gt 0.0159 _refine_ls_shift/su_max 0.007 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.0188P)^2^+7.1019P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0382 _refine_ls_wR_factor_ref 0.0391 _reflns_Friedel_coverage 0.000 _reflns_number_gt 9016 _reflns_number_total 9877 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file d0dt02435j2.cif _cod_data_source_block ax1665_TerP_NEt2_2_Au_OTf_cmp3b _cod_original_sg_symbol_H-M 'C 2/c' _cod_database_code 7705207 _shelx_shelxl_version_number 2014/7 _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 0.254 _shelx_estimated_absorpt_t_max 0.507 _shelx_res_file ; shelx.res created by SHELXL-2014/7 TITL AX1665 in C2/c CELL 0.71073 36.4006 12.4031 16.3034 90.000 113.205 90.000 ZERR 8.00 0.0015 0.0005 0.0006 0.000 0.001 0.000 LATT 7 SYMM - X, Y, 1/2 - Z SFAC C H N O F P S AU UNIT 264 360 16 24 24 8 8 8 MERG 2 OMIT -3.00 60.00 OMIT -2 0 2 OMIT 2 6 2 OMIT 4 0 0 EADP C33A C33B FMAP 2 PLAN 40 SIZE 0.174 0.230 0.419 ACTA BOND $H CONF LIST 6 L.S. 32 TEMP 0.00 WGHT 0.018800 7.101900 FVAR 0.03043 0.59676 AU1 8 0.388980 0.957586 0.558073 11.00000 0.01742 0.01475 = 0.02010 0.00102 0.00705 0.00120 S1 7 0.413760 0.714714 0.541316 11.00000 0.03094 0.01955 = 0.03511 0.00155 0.01481 0.00577 P1 6 0.374066 1.130423 0.527809 11.00000 0.01566 0.01337 = 0.01573 0.00014 0.00695 -0.00061 N1 3 0.415128 1.190237 0.530660 11.00000 0.01397 0.01699 = 0.02127 0.00012 0.00609 -0.00214 N2 3 0.359674 1.187055 0.602402 11.00000 0.02193 0.01793 = 0.01636 0.00099 0.00854 0.00358 O1 4 0.407400 0.799315 0.598415 11.00000 0.03175 0.01873 = 0.03042 0.00316 0.01332 0.00607 O2 4 0.395925 0.737586 0.448199 11.00000 0.05426 0.04991 = 0.03444 -0.00053 0.01471 0.02178 O3 4 0.408494 0.609773 0.569398 11.00000 0.08389 0.01948 = 0.07188 0.00098 0.04351 0.00034 C1 1 0.328621 1.150748 0.423609 11.00000 0.01456 0.01589 = 0.01523 -0.00016 0.00561 0.00149 C2 1 0.295836 1.081562 0.412215 11.00000 0.01803 0.01870 = 0.01930 0.00053 0.00794 -0.00048 C3 1 0.258702 1.101385 0.343879 11.00000 0.01598 0.02834 = 0.02910 0.00178 0.00494 -0.00313 AFIX 43 H3 2 0.237271 1.056565 0.337568 11.00000 -1.20000 AFIX 0 C4 1 0.253094 1.186265 0.285345 11.00000 0.01705 0.03263 = 0.02755 0.00573 0.00111 0.00159 AFIX 43 H4 2 0.227855 1.200934 0.242003 11.00000 -1.20000 AFIX 0 C5 1 0.285351 1.248788 0.292040 11.00000 0.02343 0.02390 = 0.02158 0.00610 0.00603 0.00237 AFIX 43 H5 2 0.281763 1.303776 0.250808 11.00000 -1.20000 AFIX 0 C6 1 0.323404 1.232342 0.358899 11.00000 0.02018 0.01778 = 0.01703 0.00134 0.00785 0.00235 C7 1 0.298484 0.977539 0.461381 11.00000 0.01393 0.02000 = 0.01794 0.00009 0.00469 -0.00386 C8 1 0.309117 0.884739 0.425923 11.00000 0.01854 0.02129 = 0.01894 -0.00208 0.00773 -0.00472 C9 1 0.310320 0.785562 0.466585 11.00000 0.02115 0.01873 = 0.02216 -0.00243 0.00781 -0.00341 AFIX 43 H9 2 0.317002 0.724322 0.442540 11.00000 -1.20000 AFIX 0 C10 1 0.301817 0.775367 0.542158 11.00000 0.02038 0.02223 = 0.02048 0.00199 0.00507 -0.00579 C11 1 0.289352 0.866651 0.573286 11.00000 0.01986 0.02685 = 0.01906 0.00157 0.00821 -0.00435 AFIX 43 H11 2 0.282567 0.860599 0.622443 11.00000 -1.20000 AFIX 0 C12 1 0.286702 0.967207 0.533002 11.00000 0.01672 0.02193 = 0.02071 -0.00222 0.00770 -0.00368 C13 1 0.319299 0.891226 0.344980 11.00000 0.03362 0.02525 = 0.02184 -0.00378 0.01471 -0.00555 AFIX 137 H13A 2 0.328774 0.822351 0.334780 11.00000 -1.50000 H13B 2 0.339730 0.944490 0.354743 11.00000 -1.50000 H13C 2 0.295878 0.910970 0.293851 11.00000 -1.50000 AFIX 0 C14 1 0.269319 1.059958 0.565138 11.00000 0.02912 0.02879 = 0.03622 -0.00403 0.02164 -0.00290 AFIX 137 H14A 2 0.241916 1.044741 0.554116 11.00000 -1.50000 H14B 2 0.270730 1.124349 0.533834 11.00000 -1.50000 H14C 2 0.284208 1.070018 0.627987 11.00000 -1.50000 AFIX 0 C15 1 0.306191 0.668158 0.588352 11.00000 0.03486 0.02454 = 0.02523 0.00498 0.00861 -0.00394 AFIX 137 H15A 2 0.309784 0.612531 0.551238 11.00000 -1.50000 H15B 2 0.282586 0.653482 0.599148 11.00000 -1.50000 H15C 2 0.328993 0.670093 0.644127 11.00000 -1.50000 AFIX 0 C16 1 0.355765 1.300965 0.350921 11.00000 0.01952 0.01810 = 0.01603 0.00271 0.00724 0.00039 C17 1 0.382382 1.254418 0.317639 11.00000 0.02105 0.01985 = 0.01607 0.00134 0.00665 0.00129 C18 1 0.410716 1.318786 0.304324 11.00000 0.02348 0.02844 = 0.02198 0.00378 0.01181 0.00162 AFIX 43 H18 2 0.428312 1.287614 0.282550 11.00000 -1.20000 AFIX 0 C19 1 0.413504 1.428674 0.322671 11.00000 0.02492 0.02516 = 0.02501 0.00750 0.00978 -0.00295 C20 1 0.386145 1.473935 0.352019 11.00000 0.02871 0.01789 = 0.02594 0.00387 0.01047 -0.00130 AFIX 43 H20 2 0.387292 1.547630 0.363282 11.00000 -1.20000 AFIX 0 C21 1 0.356943 1.412528 0.365211 11.00000 0.02370 0.01775 = 0.02101 0.00341 0.00930 0.00405 C22 1 0.379275 1.137348 0.290685 11.00000 0.02770 0.02318 = 0.02579 -0.00457 0.01152 0.00038 AFIX 137 H22A 2 0.354005 1.124796 0.242244 11.00000 -1.50000 H22B 2 0.381328 1.092970 0.340551 11.00000 -1.50000 H22C 2 0.400514 1.119767 0.272104 11.00000 -1.50000 AFIX 0 C23 1 0.445775 1.495620 0.311578 11.00000 0.03400 0.03137 = 0.05319 0.01450 0.02194 -0.00469 AFIX 137 H23A 2 0.439045 1.570628 0.310167 11.00000 -1.50000 H23B 2 0.448083 1.476410 0.256764 11.00000 -1.50000 H23C 2 0.470761 1.482486 0.360732 11.00000 -1.50000 AFIX 0 C24 1 0.328320 1.469848 0.396871 11.00000 0.03464 0.01990 = 0.03687 0.00137 0.02040 0.00501 AFIX 137 H24A 2 0.342942 1.501196 0.454435 11.00000 -1.50000 H24B 2 0.309208 1.419170 0.401097 11.00000 -1.50000 H24C 2 0.314618 1.525610 0.355203 11.00000 -1.50000 AFIX 0 C25 1 0.445856 1.128413 0.512645 11.00000 0.01806 0.02914 = 0.03420 -0.00025 0.01374 0.00023 AFIX 23 H25A 2 0.456525 1.173501 0.478626 11.00000 -1.20000 H25B 2 0.433175 1.066668 0.475873 11.00000 -1.20000 AFIX 0 C26 1 0.480349 1.088708 0.595643 11.00000 0.02058 0.04065 = 0.05376 0.00048 0.00403 0.00703 AFIX 137 H26A 2 0.493991 1.149334 0.631231 11.00000 -1.50000 H26B 2 0.498635 1.048245 0.578387 11.00000 -1.50000 H26C 2 0.470204 1.043472 0.629724 11.00000 -1.50000 AFIX 0 C27 1 0.422089 1.306795 0.541918 11.00000 0.02375 0.02030 = 0.02597 -0.00014 0.00884 -0.00563 AFIX 23 H27A 2 0.398165 1.340655 0.542461 11.00000 -1.20000 H27B 2 0.426199 1.334307 0.490483 11.00000 -1.20000 AFIX 0 C28 1 0.457276 1.340474 0.625459 11.00000 0.03342 0.03245 = 0.03201 -0.00673 0.00690 -0.01103 AFIX 137 H28A 2 0.454948 1.308064 0.676670 11.00000 -1.50000 H28B 2 0.457502 1.417535 0.631140 11.00000 -1.50000 H28C 2 0.481673 1.317163 0.621501 11.00000 -1.50000 AFIX 0 C29 1 0.334798 1.284509 0.586147 11.00000 0.02608 0.02063 = 0.02476 -0.00008 0.01041 0.00544 AFIX 23 H29A 2 0.309488 1.265360 0.588982 11.00000 -1.20000 H29B 2 0.329206 1.309981 0.526157 11.00000 -1.20000 AFIX 0 C30 1 0.353331 1.376062 0.651137 11.00000 0.04662 0.02381 = 0.03600 -0.00877 0.01811 0.00138 AFIX 137 H30A 2 0.359519 1.351478 0.710952 11.00000 -1.50000 H30B 2 0.334804 1.435030 0.637891 11.00000 -1.50000 H30C 2 0.377392 1.399583 0.645671 11.00000 -1.50000 AFIX 0 C31 1 0.369806 1.135397 0.690193 11.00000 0.03010 0.02584 = 0.01784 0.00284 0.01209 0.00111 AFIX 23 H31A 2 0.364683 1.058667 0.681009 11.00000 -1.20000 H31B 2 0.352070 1.163562 0.716496 11.00000 -1.20000 AFIX 0 C32 1 0.412555 1.151099 0.756079 11.00000 0.03803 0.04485 = 0.02097 0.00365 0.00450 0.00132 AFIX 137 H32A 2 0.430427 1.118305 0.733076 11.00000 -1.50000 H32B 2 0.416058 1.118156 0.811957 11.00000 -1.50000 H32C 2 0.418264 1.226783 0.764947 11.00000 -1.50000 AFIX 0 PART 1 C33A 1 0.466240 0.718017 0.574371 21.00000 0.03702 0.04414 = 0.06200 0.00235 0.02982 0.00587 F1A 5 0.485985 0.695741 0.661602 21.00000 0.04169 0.10774 = 0.05117 0.00267 0.00676 0.03122 F2A 5 0.477667 0.647225 0.526068 21.00000 0.06099 0.09503 = 0.06942 0.00149 0.03137 0.04429 F3A 5 0.478758 0.814356 0.560703 21.00000 0.05818 0.06510 = 0.17534 0.01638 0.07436 -0.00583 PART 2 C33B 1 0.467708 0.741796 0.560552 -21.00000 0.03702 0.04414 = 0.06200 0.00235 0.02982 0.00587 F1B 5 0.488885 0.732589 0.643157 -21.00000 0.03243 0.14018 = 0.06551 -0.01128 0.00117 0.02231 F2B 5 0.480040 0.668294 0.520623 -21.00000 0.05761 0.05580 = 0.11281 -0.01299 0.05986 0.01291 F3B 5 0.470352 0.838165 0.532143 -21.00000 0.06881 0.03994 = 0.15156 -0.00312 0.08050 -0.00648 HKLF 4 1.0 1.00 0.00 0.00 0.00 1.00 0.00 0.00 0.00 1.00 REM AX1665 in C2/c REM R1 = 0.0159 for 9016 Fo > 4sig(Fo) and 0.0188 for all 9877 data REM 438 parameters refined using 0 restraints END WGHT 0.0188 7.1018 REM Highest difference peak 1.062, deepest hole -0.446, 1-sigma level 0.069 Q1 1 0.3340 1.4579 0.3256 11.00000 0.05 1.06 Q2 1 0.3914 1.1244 0.5627 11.00000 0.05 0.54 Q3 1 0.4075 0.9928 0.5871 11.00000 0.05 0.43 Q4 1 0.3719 0.7826 0.5212 11.00000 0.05 0.42 Q5 1 0.3497 1.1534 0.4615 11.00000 0.05 0.40 Q6 1 0.3678 0.9232 0.5163 11.00000 0.05 0.39 Q7 1 0.3278 1.1903 0.3947 11.00000 0.05 0.37 Q8 1 0.3918 1.1466 0.7186 11.00000 0.05 0.37 Q9 1 0.4312 0.6144 0.6043 11.00000 0.05 0.36 Q10 1 0.2584 1.0396 0.6106 11.00000 0.05 0.35 Q11 1 0.3663 1.4465 0.3377 11.00000 0.05 0.35 Q12 1 0.3488 1.6298 0.3587 11.00000 0.05 0.35 Q13 1 0.3028 1.2252 0.3231 11.00000 0.05 0.35 Q14 1 0.2986 1.0235 0.4288 11.00000 0.05 0.34 Q15 1 0.2596 1.1406 0.3120 11.00000 0.05 0.34 Q16 1 0.3482 1.2344 0.5986 11.00000 0.05 0.33 Q17 1 0.3944 0.7015 0.4737 11.00000 0.05 0.33 Q18 1 0.2711 1.2021 0.2782 11.00000 0.05 0.33 Q19 1 0.3706 1.2738 0.3413 11.00000 0.05 0.33 Q20 1 0.3023 0.7834 0.5002 11.00000 0.05 0.33 Q21 1 0.3004 0.8375 0.4340 11.00000 0.05 0.32 Q22 1 0.4121 0.7773 0.4573 11.00000 0.05 0.31 Q23 1 0.3487 1.4394 0.3898 11.00000 0.05 0.31 Q24 1 0.3134 0.8878 0.3862 11.00000 0.05 0.31 Q25 1 0.3497 1.3566 0.3425 11.00000 0.05 0.31 Q26 1 0.3664 1.1638 0.6382 11.00000 0.05 0.31 Q27 1 0.4124 1.3705 0.3153 11.00000 0.05 0.31 Q28 1 0.4026 1.2941 0.3259 11.00000 0.05 0.29 Q29 1 0.2796 1.1100 0.3814 11.00000 0.05 0.29 Q30 1 0.4061 0.7778 0.5642 11.00000 0.05 0.29 Q31 1 0.3645 0.7150 0.5816 11.00000 0.05 0.29 Q32 1 0.3100 1.1157 0.4140 11.00000 0.05 0.29 Q33 1 0.2989 0.9311 0.4359 11.00000 0.05 0.28 Q34 1 0.4095 0.9362 0.5927 11.00000 0.05 0.28 Q35 1 0.2887 0.9756 0.4866 11.00000 0.05 0.28 Q36 1 0.3032 0.7224 0.5608 11.00000 0.05 0.28 Q37 1 0.2804 1.0101 0.5508 11.00000 0.05 0.28 Q38 1 0.3684 0.9966 0.5167 11.00000 0.05 0.28 Q39 1 0.4426 0.7249 0.5532 11.00000 0.05 0.28 Q40 1 0.3737 1.0771 0.5187 11.00000 0.05 0.27 ; _shelx_res_checksum 68281 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, y, -z+1/2' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y, z-1/2' '-x+1/2, -y+1/2, -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 0.38898(2) 0.95759(2) 0.55807(2) 0.01753(2) Uani 1 1 d . . . . . S1 S 0.41376(2) 0.71471(3) 0.54132(3) 0.02797(9) Uani 1 1 d . . . . . P1 P 0.37407(2) 1.13042(3) 0.52781(2) 0.01468(7) Uani 1 1 d . . . . . N1 N 0.41513(4) 1.19024(10) 0.53066(8) 0.0177(2) Uani 1 1 d . . . . . N2 N 0.35967(4) 1.18706(10) 0.60240(8) 0.0184(2) Uani 1 1 d . . . . . O1 O 0.40740(4) 0.79932(9) 0.59841(8) 0.0266(2) Uani 1 1 d . . . . . O2 O 0.39592(5) 0.73759(13) 0.44820(10) 0.0471(4) Uani 1 1 d . . . . . O3 O 0.40849(6) 0.60977(11) 0.56940(12) 0.0544(4) Uani 1 1 d . . . . . C1 C 0.32862(4) 1.15075(11) 0.42361(9) 0.0153(3) Uani 1 1 d . . . . . C2 C 0.29584(4) 1.08156(12) 0.41221(10) 0.0185(3) Uani 1 1 d . . . . . C3 C 0.25870(5) 1.10138(14) 0.34388(11) 0.0257(3) Uani 1 1 d . . . . . H3 H 0.2373 1.0566 0.3376 0.031 Uiso 1 1 calc R U . . . C4 C 0.25309(5) 1.18626(15) 0.28534(12) 0.0281(3) Uani 1 1 d . . . . . H4 H 0.2279 1.2009 0.2420 0.034 Uiso 1 1 calc R U . . . C5 C 0.28535(5) 1.24879(13) 0.29204(11) 0.0239(3) Uani 1 1 d . . . . . H5 H 0.2818 1.3038 0.2508 0.029 Uiso 1 1 calc R U . . . C6 C 0.32340(4) 1.23234(12) 0.35890(10) 0.0182(3) Uani 1 1 d . . . . . C7 C 0.29848(4) 0.97754(12) 0.46138(10) 0.0178(3) Uani 1 1 d . . . . . C8 C 0.30912(4) 0.88474(13) 0.42592(10) 0.0195(3) Uani 1 1 d . . . . . C9 C 0.31032(5) 0.78556(13) 0.46658(10) 0.0209(3) Uani 1 1 d . . . . . H9 H 0.3170 0.7243 0.4425 0.025 Uiso 1 1 calc R U . . . C10 C 0.30182(5) 0.77537(13) 0.54216(10) 0.0220(3) Uani 1 1 d . . . . . C11 C 0.28935(5) 0.86665(13) 0.57329(10) 0.0218(3) Uani 1 1 d . . . . . H11 H 0.2826 0.8606 0.6224 0.026 Uiso 1 1 calc R U . . . C12 C 0.28670(4) 0.96721(12) 0.53300(10) 0.0197(3) Uani 1 1 d . . . . . C13 C 0.31930(5) 0.89123(14) 0.34498(11) 0.0257(3) Uani 1 1 d . . . . . H13A H 0.3288 0.8224 0.3348 0.039 Uiso 1 1 calc R U . . . H13B H 0.3397 0.9445 0.3547 0.039 Uiso 1 1 calc R U . . . H13C H 0.2959 0.9110 0.2939 0.039 Uiso 1 1 calc R U . . . C14 C 0.26932(5) 1.05996(14) 0.56514(13) 0.0287(4) Uani 1 1 d . . . . . H14A H 0.2419 1.0447 0.5541 0.043 Uiso 1 1 calc R U . . . H14B H 0.2707 1.1243 0.5338 0.043 Uiso 1 1 calc R U . . . H14C H 0.2842 1.0700 0.6280 0.043 Uiso 1 1 calc R U . . . C15 C 0.30619(6) 0.66816(14) 0.58835(12) 0.0292(4) Uani 1 1 d . . . . . H15A H 0.3098 0.6125 0.5512 0.044 Uiso 1 1 calc R U . . . H15B H 0.2826 0.6535 0.5991 0.044 Uiso 1 1 calc R U . . . H15C H 0.3290 0.6701 0.6441 0.044 Uiso 1 1 calc R U . . . C16 C 0.35576(4) 1.30097(12) 0.35092(9) 0.0178(3) Uani 1 1 d . . . . . C17 C 0.38238(5) 1.25442(12) 0.31764(10) 0.0192(3) Uani 1 1 d . . . . . C18 C 0.41072(5) 1.31879(14) 0.30432(11) 0.0237(3) Uani 1 1 d . . . . . H18 H 0.4283 1.2876 0.2826 0.028 Uiso 1 1 calc R U . . . C19 C 0.41350(5) 1.42867(14) 0.32267(11) 0.0250(3) Uani 1 1 d . . . . . C20 C 0.38615(5) 1.47394(13) 0.35202(11) 0.0243(3) Uani 1 1 d . . . . . H20 H 0.3873 1.5476 0.3633 0.029 Uiso 1 1 calc R U . . . C21 C 0.35694(5) 1.41253(12) 0.36521(10) 0.0207(3) Uani 1 1 d . . . . . C22 C 0.37927(5) 1.13735(13) 0.29068(11) 0.0253(3) Uani 1 1 d . . . . . H22A H 0.3540 1.1248 0.2422 0.038 Uiso 1 1 calc R U . . . H22B H 0.3813 1.0930 0.3406 0.038 Uiso 1 1 calc R U . . . H22C H 0.4005 1.1198 0.2721 0.038 Uiso 1 1 calc R U . . . C23 C 0.44577(6) 1.49562(17) 0.31158(15) 0.0380(4) Uani 1 1 d . . . . . H23A H 0.4390 1.5706 0.3102 0.057 Uiso 1 1 calc R U . . . H23B H 0.4481 1.4764 0.2568 0.057 Uiso 1 1 calc R U . . . H23C H 0.4708 1.4825 0.3607 0.057 Uiso 1 1 calc R U . . . C24 C 0.32832(6) 1.46985(13) 0.39687(13) 0.0285(4) Uani 1 1 d . . . . . H24A H 0.3429 1.5012 0.4544 0.043 Uiso 1 1 calc R U . . . H24B H 0.3092 1.4192 0.4011 0.043 Uiso 1 1 calc R U . . . H24C H 0.3146 1.5256 0.3552 0.043 Uiso 1 1 calc R U . . . C25 C 0.44586(5) 1.12841(15) 0.51265(12) 0.0261(3) Uani 1 1 d . . . . . H25A H 0.4565 1.1735 0.4786 0.031 Uiso 1 1 calc R U . . . H25B H 0.4332 1.0667 0.4759 0.031 Uiso 1 1 calc R U . . . C26 C 0.48035(6) 1.08871(18) 0.59564(15) 0.0416(5) Uani 1 1 d . . . . . H26A H 0.4940 1.1493 0.6312 0.062 Uiso 1 1 calc R U . . . H26B H 0.4986 1.0482 0.5784 0.062 Uiso 1 1 calc R U . . . H26C H 0.4702 1.0435 0.6297 0.062 Uiso 1 1 calc R U . . . C27 C 0.42209(5) 1.30679(13) 0.54192(11) 0.0236(3) Uani 1 1 d . . . . . H27A H 0.3982 1.3407 0.5425 0.028 Uiso 1 1 calc R U . . . H27B H 0.4262 1.3343 0.4905 0.028 Uiso 1 1 calc R U . . . C28 C 0.45728(6) 1.34047(16) 0.62546(13) 0.0345(4) Uani 1 1 d . . . . . H28A H 0.4549 1.3081 0.6767 0.052 Uiso 1 1 calc R U . . . H28B H 0.4575 1.4175 0.6311 0.052 Uiso 1 1 calc R U . . . H28C H 0.4817 1.3172 0.6215 0.052 Uiso 1 1 calc R U . . . C29 C 0.33480(5) 1.28451(13) 0.58615(11) 0.0237(3) Uani 1 1 d . . . . . H29A H 0.3095 1.2654 0.5890 0.028 Uiso 1 1 calc R U . . . H29B H 0.3292 1.3100 0.5262 0.028 Uiso 1 1 calc R U . . . C30 C 0.35333(6) 1.37606(15) 0.65114(13) 0.0349(4) Uani 1 1 d . . . . . H30A H 0.3595 1.3515 0.7110 0.052 Uiso 1 1 calc R U . . . H30B H 0.3348 1.4350 0.6379 0.052 Uiso 1 1 calc R U . . . H30C H 0.3774 1.3996 0.6457 0.052 Uiso 1 1 calc R U . . . C31 C 0.36981(5) 1.13540(14) 0.69019(10) 0.0238(3) Uani 1 1 d . . . . . H31A H 0.3647 1.0587 0.6810 0.029 Uiso 1 1 calc R U . . . H31B H 0.3521 1.1636 0.7165 0.029 Uiso 1 1 calc R U . . . C32 C 0.41255(6) 1.15110(18) 0.75608(12) 0.0368(4) Uani 1 1 d . . . . . H32A H 0.4304 1.1183 0.7331 0.055 Uiso 1 1 calc R U . . . H32B H 0.4161 1.1182 0.8120 0.055 Uiso 1 1 calc R U . . . H32C H 0.4183 1.2268 0.7649 0.055 Uiso 1 1 calc R U . . . C33A C 0.4662(5) 0.7180(15) 0.5744(12) 0.045(2) Uani 0.60(3) 1 d . . P A 1 F1A F 0.4860(3) 0.6957(11) 0.6616(7) 0.070(2) Uani 0.60(3) 1 d . . P A 1 F2A F 0.4777(4) 0.6472(15) 0.5261(9) 0.073(3) Uani 0.60(3) 1 d . . P A 1 F3A F 0.4788(3) 0.8144(12) 0.5607(11) 0.091(3) Uani 0.60(3) 1 d . . P A 1 C33B C 0.4677(8) 0.7418(18) 0.5606(18) 0.045(2) Uani 0.40(3) 1 d . . P A 2 F1B F 0.4889(4) 0.733(2) 0.6432(14) 0.085(5) Uani 0.40(3) 1 d . . P A 2 F2B F 0.4800(6) 0.6683(17) 0.5206(15) 0.067(3) Uani 0.40(3) 1 d . . P A 2 F3B F 0.4704(6) 0.8382(11) 0.5321(15) 0.075(3) Uani 0.40(3) 1 d . . P A 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 0.01742(3) 0.01475(3) 0.02010(3) 0.00102(2) 0.00705(2) 0.00120(2) S1 0.0309(2) 0.01955(18) 0.0351(2) 0.00155(16) 0.01481(18) 0.00577(16) P1 0.01566(15) 0.01337(15) 0.01573(16) 0.00014(13) 0.00695(13) -0.00061(13) N1 0.0140(5) 0.0170(6) 0.0213(6) 0.0001(5) 0.0061(5) -0.0021(4) N2 0.0219(6) 0.0179(6) 0.0164(6) 0.0010(5) 0.0085(5) 0.0036(5) O1 0.0317(6) 0.0187(5) 0.0304(6) 0.0032(5) 0.0133(5) 0.0061(5) O2 0.0543(9) 0.0499(9) 0.0344(8) -0.0005(7) 0.0147(7) 0.0218(7) O3 0.0839(13) 0.0195(7) 0.0719(11) 0.0010(7) 0.0435(10) 0.0003(7) C1 0.0146(6) 0.0159(6) 0.0152(6) -0.0002(5) 0.0056(5) 0.0015(5) C2 0.0180(6) 0.0187(7) 0.0193(7) 0.0005(5) 0.0079(5) -0.0005(5) C3 0.0160(7) 0.0283(8) 0.0291(8) 0.0018(7) 0.0049(6) -0.0031(6) C4 0.0170(7) 0.0326(9) 0.0275(8) 0.0057(7) 0.0011(6) 0.0016(6) C5 0.0234(7) 0.0239(7) 0.0216(7) 0.0061(6) 0.0060(6) 0.0024(6) C6 0.0202(7) 0.0178(7) 0.0170(6) 0.0013(5) 0.0078(5) 0.0024(5) C7 0.0139(6) 0.0200(7) 0.0179(6) 0.0001(5) 0.0047(5) -0.0039(5) C8 0.0185(6) 0.0213(7) 0.0189(7) -0.0021(6) 0.0077(5) -0.0047(6) C9 0.0212(7) 0.0187(7) 0.0222(7) -0.0024(6) 0.0078(6) -0.0034(6) C10 0.0204(7) 0.0222(7) 0.0205(7) 0.0020(6) 0.0051(6) -0.0058(6) C11 0.0199(7) 0.0268(8) 0.0191(7) 0.0016(6) 0.0082(6) -0.0044(6) C12 0.0167(6) 0.0219(7) 0.0207(7) -0.0022(6) 0.0077(5) -0.0037(5) C13 0.0336(8) 0.0252(8) 0.0218(7) -0.0038(6) 0.0147(7) -0.0056(7) C14 0.0291(8) 0.0288(9) 0.0362(9) -0.0040(7) 0.0216(8) -0.0029(7) C15 0.0349(9) 0.0245(8) 0.0252(8) 0.0050(7) 0.0086(7) -0.0039(7) C16 0.0195(6) 0.0181(7) 0.0160(6) 0.0027(5) 0.0072(5) 0.0004(5) C17 0.0211(7) 0.0199(7) 0.0161(6) 0.0013(5) 0.0066(5) 0.0013(6) C18 0.0235(7) 0.0284(8) 0.0220(7) 0.0038(6) 0.0118(6) 0.0016(6) C19 0.0249(8) 0.0252(8) 0.0250(8) 0.0075(6) 0.0098(6) -0.0030(6) C20 0.0287(8) 0.0179(7) 0.0259(8) 0.0039(6) 0.0105(7) -0.0013(6) C21 0.0237(7) 0.0178(7) 0.0210(7) 0.0034(6) 0.0093(6) 0.0040(6) C22 0.0277(8) 0.0232(8) 0.0258(8) -0.0046(6) 0.0115(6) 0.0004(6) C23 0.0340(10) 0.0314(9) 0.0532(12) 0.0145(9) 0.0219(9) -0.0047(8) C24 0.0346(9) 0.0199(8) 0.0369(9) 0.0014(7) 0.0204(8) 0.0050(7) C25 0.0181(7) 0.0291(8) 0.0342(9) -0.0003(7) 0.0137(6) 0.0002(6) C26 0.0206(8) 0.0407(11) 0.0538(13) 0.0005(10) 0.0040(8) 0.0070(8) C27 0.0238(7) 0.0203(7) 0.0260(8) -0.0001(6) 0.0088(6) -0.0056(6) C28 0.0334(9) 0.0324(9) 0.0320(9) -0.0067(8) 0.0069(8) -0.0110(8) C29 0.0261(7) 0.0206(7) 0.0248(7) -0.0001(6) 0.0104(6) 0.0054(6) C30 0.0466(11) 0.0238(8) 0.0360(10) -0.0088(7) 0.0181(8) 0.0014(8) C31 0.0301(8) 0.0258(8) 0.0178(7) 0.0028(6) 0.0121(6) 0.0011(6) C32 0.0380(10) 0.0448(11) 0.0210(8) 0.0037(8) 0.0045(7) 0.0013(8) C33A 0.0370(17) 0.044(6) 0.062(5) 0.002(4) 0.030(3) 0.006(4) F1A 0.042(2) 0.108(5) 0.051(3) 0.003(3) 0.0068(18) 0.031(3) F2A 0.061(5) 0.095(8) 0.069(3) 0.001(4) 0.031(3) 0.044(4) F3A 0.058(4) 0.065(4) 0.175(8) 0.016(5) 0.074(5) -0.006(3) C33B 0.0370(17) 0.044(6) 0.062(5) 0.002(4) 0.030(3) 0.006(4) F1B 0.032(3) 0.140(13) 0.066(7) -0.011(7) 0.001(4) 0.022(5) F2B 0.058(5) 0.056(4) 0.113(9) -0.013(4) 0.060(6) 0.013(4) F3B 0.069(6) 0.040(4) 0.152(9) -0.003(4) 0.080(7) -0.006(3) 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' 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' F F 0.0171 0.0103 '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' Au Au -2.0133 8.8022 '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 O1 Au1 P1 174.42(4) . . ? O3 S1 O2 117.65(11) . . ? O3 S1 O1 111.91(9) . . ? O2 S1 O1 114.23(8) . . ? O3 S1 C33A 101.0(6) . . ? O2 S1 C33A 107.7(6) . . ? O1 S1 C33A 102.1(6) . . ? O3 S1 C33B 111.9(7) . . ? O2 S1 C33B 98.5(8) . . ? O1 S1 C33B 100.3(8) . . ? N1 P1 N2 109.44(7) . . ? N1 P1 C1 115.66(6) . . ? N2 P1 C1 100.83(6) . . ? N1 P1 Au1 106.75(5) . . ? N2 P1 Au1 111.50(5) . . ? C1 P1 Au1 112.65(5) . . ? C27 N1 C25 115.42(13) . . ? C27 N1 P1 123.76(11) . . ? C25 N1 P1 120.55(11) . . ? C29 N2 C31 115.62(12) . . ? C29 N2 P1 124.48(10) . . ? C31 N2 P1 119.79(10) . . ? S1 O1 Au1 125.23(7) . . ? C6 C1 C2 118.27(13) . . ? C6 C1 P1 125.79(11) . . ? C2 C1 P1 115.82(10) . . ? C3 C2 C1 119.86(14) . . ? C3 C2 C7 114.60(13) . . ? C1 C2 C7 125.09(13) . . ? C4 C3 C2 121.31(15) . . ? C4 C3 H3 119.3 . . ? C2 C3 H3 119.3 . . ? C5 C4 C3 119.08(15) . . ? C5 C4 H4 120.5 . . ? C3 C4 H4 120.5 . . ? C4 C5 C6 122.12(15) . . ? C4 C5 H5 118.9 . . ? C6 C5 H5 118.9 . . ? C5 C6 C1 118.96(14) . . ? C5 C6 C16 114.83(13) . . ? C1 C6 C16 126.11(13) . . ? C12 C7 C8 119.44(14) . . ? C12 C7 C2 123.21(14) . . ? C8 C7 C2 116.94(13) . . ? C9 C8 C7 119.30(14) . . ? C9 C8 C13 119.51(14) . . ? C7 C8 C13 121.19(14) . . ? C10 C9 C8 121.83(15) . . ? C10 C9 H9 119.1 . . ? C8 C9 H9 119.1 . . ? C11 C10 C9 117.98(14) . . ? C11 C10 C15 121.53(15) . . ? C9 C10 C15 120.49(15) . . ? C10 C11 C12 121.94(14) . . ? C10 C11 H11 119.0 . . ? C12 C11 H11 119.0 . . ? C11 C12 C7 119.18(14) . . ? C11 C12 C14 118.72(14) . . ? C7 C12 C14 122.02(14) . . ? C8 C13 H13A 109.5 . . ? C8 C13 H13B 109.5 . . ? H13A C13 H13B 109.5 . . ? C8 C13 H13C 109.5 . . ? H13A C13 H13C 109.5 . . ? H13B C13 H13C 109.5 . . ? C12 C14 H14A 109.5 . . ? C12 C14 H14B 109.5 . . ? H14A C14 H14B 109.5 . . ? C12 C14 H14C 109.5 . . ? H14A C14 H14C 109.5 . . ? H14B C14 H14C 109.5 . . ? C10 C15 H15A 109.5 . . ? C10 C15 H15B 109.5 . . ? H15A C15 H15B 109.5 . . ? C10 C15 H15C 109.5 . . ? H15A C15 H15C 109.5 . . ? H15B C15 H15C 109.5 . . ? C21 C16 C17 119.25(14) . . ? C21 C16 C6 121.31(14) . . ? C17 C16 C6 118.96(13) . . ? C18 C17 C16 119.43(14) . . ? C18 C17 C22 118.91(14) . . ? C16 C17 C22 121.55(14) . . ? C17 C18 C19 121.75(15) . . ? C17 C18 H18 119.1 . . ? C19 C18 H18 119.1 . . ? C20 C19 C18 118.10(15) . . ? C20 C19 C23 121.32(17) . . ? C18 C19 C23 120.58(17) . . ? C19 C20 C21 121.97(15) . . ? C19 C20 H20 119.0 . . ? C21 C20 H20 119.0 . . ? C20 C21 C16 119.34(15) . . ? C20 C21 C24 117.84(14) . . ? C16 C21 C24 122.80(14) . . ? C17 C22 H22A 109.5 . . ? C17 C22 H22B 109.5 . . ? H22A C22 H22B 109.5 . . ? C17 C22 H22C 109.5 . . ? H22A C22 H22C 109.5 . . ? H22B C22 H22C 109.5 . . ? C19 C23 H23A 109.5 . . ? C19 C23 H23B 109.5 . . ? H23A C23 H23B 109.5 . . ? C19 C23 H23C 109.5 . . ? H23A C23 H23C 109.5 . . ? H23B C23 H23C 109.5 . . ? C21 C24 H24A 109.5 . . ? C21 C24 H24B 109.5 . . ? H24A C24 H24B 109.5 . . ? C21 C24 H24C 109.5 . . ? H24A C24 H24C 109.5 . . ? H24B C24 H24C 109.5 . . ? N1 C25 C26 114.55(15) . . ? N1 C25 H25A 108.6 . . ? C26 C25 H25A 108.6 . . ? N1 C25 H25B 108.6 . . ? C26 C25 H25B 108.6 . . ? H25A C25 H25B 107.6 . . ? C25 C26 H26A 109.5 . . ? C25 C26 H26B 109.5 . . ? H26A C26 H26B 109.5 . . ? C25 C26 H26C 109.5 . . ? H26A C26 H26C 109.5 . . ? H26B C26 H26C 109.5 . . ? N1 C27 C28 115.31(14) . . ? N1 C27 H27A 108.4 . . ? C28 C27 H27A 108.4 . . ? N1 C27 H27B 108.4 . . ? C28 C27 H27B 108.4 . . ? H27A C27 H27B 107.5 . . ? C27 C28 H28A 109.5 . . ? C27 C28 H28B 109.5 . . ? H28A C28 H28B 109.5 . . ? C27 C28 H28C 109.5 . . ? H28A C28 H28C 109.5 . . ? H28B C28 H28C 109.5 . . ? N2 C29 C30 114.61(14) . . ? N2 C29 H29A 108.6 . . ? C30 C29 H29A 108.6 . . ? N2 C29 H29B 108.6 . . ? C30 C29 H29B 108.6 . . ? H29A C29 H29B 107.6 . . ? C29 C30 H30A 109.5 . . ? C29 C30 H30B 109.5 . . ? H30A C30 H30B 109.5 . . ? C29 C30 H30C 109.5 . . ? H30A C30 H30C 109.5 . . ? H30B C30 H30C 109.5 . . ? N2 C31 C32 115.21(14) . . ? N2 C31 H31A 108.5 . . ? C32 C31 H31A 108.5 . . ? N2 C31 H31B 108.5 . . ? C32 C31 H31B 108.5 . . ? H31A C31 H31B 107.5 . . ? C31 C32 H32A 109.5 . . ? C31 C32 H32B 109.5 . . ? H32A C32 H32B 109.5 . . ? C31 C32 H32C 109.5 . . ? H32A C32 H32C 109.5 . . ? H32B C32 H32C 109.5 . . ? F3A C33A F1A 106.6(14) . . ? F3A C33A F2A 106.4(11) . . ? F1A C33A F2A 108.9(13) . . ? F3A C33A S1 111.7(10) . . ? F1A C33A S1 112.3(10) . . ? F2A C33A S1 110.6(12) . . ? F1B C33B F2B 107(2) . . ? F1B C33B F3B 111(2) . . ? F2B C33B F3B 112.2(19) . . ? F1B C33B S1 108.5(13) . . ? F2B C33B S1 109.5(19) . . ? F3B C33B S1 108.8(16) . . ? 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 O1 2.0948(11) . ? Au1 P1 2.2187(4) . ? S1 O3 1.4176(15) . ? S1 O2 1.4248(15) . ? S1 O1 1.4802(12) . ? S1 C33A 1.769(17) . ? S1 C33B 1.89(2) . ? P1 N1 1.6528(13) . ? P1 N2 1.6580(13) . ? P1 C1 1.8632(14) . ? N1 C27 1.467(2) . ? N1 C25 1.478(2) . ? N2 C29 1.4704(19) . ? N2 C31 1.4762(19) . ? C1 C6 1.420(2) . ? C1 C2 1.421(2) . ? C2 C3 1.394(2) . ? C2 C7 1.502(2) . ? C3 C4 1.381(2) . ? C3 H3 0.9300 . ? C4 C5 1.375(2) . ? C4 H4 0.9300 . ? C5 C6 1.400(2) . ? C5 H5 0.9300 . ? C6 C16 1.500(2) . ? C7 C12 1.399(2) . ? C7 C8 1.409(2) . ? C8 C9 1.390(2) . ? C8 C13 1.507(2) . ? C9 C10 1.389(2) . ? C9 H9 0.9300 . ? C10 C11 1.388(2) . ? C10 C15 1.505(2) . ? C11 C12 1.395(2) . ? C11 H11 0.9300 . ? C12 C14 1.503(2) . ? C13 H13A 0.9600 . ? C13 H13B 0.9600 . ? C13 H13C 0.9600 . ? C14 H14A 0.9600 . ? C14 H14B 0.9600 . ? C14 H14C 0.9600 . ? C15 H15A 0.9600 . ? C15 H15B 0.9600 . ? C15 H15C 0.9600 . ? C16 C21 1.401(2) . ? C16 C17 1.407(2) . ? C17 C18 1.387(2) . ? C17 C22 1.508(2) . ? C18 C19 1.390(2) . ? C18 H18 0.9300 . ? C19 C20 1.383(2) . ? C19 C23 1.506(2) . ? C20 C21 1.392(2) . ? C20 H20 0.9300 . ? C21 C24 1.510(2) . ? C22 H22A 0.9600 . ? C22 H22B 0.9600 . ? C22 H22C 0.9600 . ? C23 H23A 0.9600 . ? C23 H23B 0.9600 . ? C23 H23C 0.9600 . ? C24 H24A 0.9600 . ? C24 H24B 0.9600 . ? C24 H24C 0.9600 . ? C25 C26 1.520(3) . ? C25 H25A 0.9700 . ? C25 H25B 0.9700 . ? C26 H26A 0.9600 . ? C26 H26B 0.9600 . ? C26 H26C 0.9600 . ? C27 C28 1.515(2) . ? C27 H27A 0.9700 . ? C27 H27B 0.9700 . ? C28 H28A 0.9600 . ? C28 H28B 0.9600 . ? C28 H28C 0.9600 . ? C29 C30 1.518(2) . ? C29 H29A 0.9700 . ? C29 H29B 0.9700 . ? C30 H30A 0.9600 . ? C30 H30B 0.9600 . ? C30 H30C 0.9600 . ? C31 C32 1.515(2) . ? C31 H31A 0.9700 . ? C31 H31B 0.9700 . ? C32 H32A 0.9600 . ? C32 H32B 0.9600 . ? C32 H32C 0.9600 . ? C33A F3A 1.329(12) . ? C33A F1A 1.345(18) . ? C33A F2A 1.35(2) . ? C33B F1B 1.27(3) . ? C33B F2B 1.30(3) . ? C33B F3B 1.299(17) . ? 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 N2 P1 N1 C27 -39.45(14) . . . . ? C1 P1 N1 C27 73.54(14) . . . . ? Au1 P1 N1 C27 -160.26(11) . . . . ? N2 P1 N1 C25 146.74(12) . . . . ? C1 P1 N1 C25 -100.27(12) . . . . ? Au1 P1 N1 C25 25.93(13) . . . . ? N1 P1 N2 C29 85.09(13) . . . . ? C1 P1 N2 C29 -37.26(14) . . . . ? Au1 P1 N2 C29 -157.04(11) . . . . ? N1 P1 N2 C31 -98.75(12) . . . . ? C1 P1 N2 C31 138.90(12) . . . . ? Au1 P1 N2 C31 19.12(13) . . . . ? O3 S1 O1 Au1 -153.68(11) . . . . ? O2 S1 O1 Au1 -16.82(13) . . . . ? C33A S1 O1 Au1 99.1(6) . . . . ? C33B S1 O1 Au1 87.5(7) . . . . ? N1 P1 C1 C6 -17.42(15) . . . . ? N2 P1 C1 C6 100.47(13) . . . . ? Au1 P1 C1 C6 -140.57(11) . . . . ? N1 P1 C1 C2 166.64(11) . . . . ? N2 P1 C1 C2 -75.47(12) . . . . ? Au1 P1 C1 C2 43.49(12) . . . . ? C6 C1 C2 C3 -6.2(2) . . . . ? P1 C1 C2 C3 170.08(12) . . . . ? C6 C1 C2 C7 165.73(14) . . . . ? P1 C1 C2 C7 -18.0(2) . . . . ? C1 C2 C3 C4 1.2(3) . . . . ? C7 C2 C3 C4 -171.50(16) . . . . ? C2 C3 C4 C5 3.4(3) . . . . ? C3 C4 C5 C6 -3.0(3) . . . . ? C4 C5 C6 C1 -2.1(2) . . . . ? C4 C5 C6 C16 174.48(16) . . . . ? C2 C1 C6 C5 6.5(2) . . . . ? P1 C1 C6 C5 -169.30(12) . . . . ? C2 C1 C6 C16 -169.56(14) . . . . ? P1 C1 C6 C16 14.6(2) . . . . ? C3 C2 C7 C12 -85.14(19) . . . . ? C1 C2 C7 C12 102.57(18) . . . . ? C3 C2 C7 C8 87.47(17) . . . . ? C1 C2 C7 C8 -84.82(19) . . . . ? C12 C7 C8 C9 -4.3(2) . . . . ? C2 C7 C8 C9 -177.24(13) . . . . ? C12 C7 C8 C13 175.84(14) . . . . ? C2 C7 C8 C13 2.9(2) . . . . ? C7 C8 C9 C10 -0.9(2) . . . . ? C13 C8 C9 C10 178.98(15) . . . . ? C8 C9 C10 C11 4.2(2) . . . . ? C8 C9 C10 C15 -175.68(15) . . . . ? C9 C10 C11 C12 -2.4(2) . . . . ? C15 C10 C11 C12 177.46(15) . . . . ? C10 C11 C12 C7 -2.7(2) . . . . ? C10 C11 C12 C14 174.34(15) . . . . ? C8 C7 C12 C11 6.0(2) . . . . ? C2 C7 C12 C11 178.47(14) . . . . ? C8 C7 C12 C14 -170.86(14) . . . . ? C2 C7 C12 C14 1.6(2) . . . . ? C5 C6 C16 C21 69.10(19) . . . . ? C1 C6 C16 C21 -114.65(17) . . . . ? C5 C6 C16 C17 -102.86(17) . . . . ? C1 C6 C16 C17 73.4(2) . . . . ? C21 C16 C17 C18 3.6(2) . . . . ? C6 C16 C17 C18 175.69(14) . . . . ? C21 C16 C17 C22 -172.64(14) . . . . ? C6 C16 C17 C22 -0.5(2) . . . . ? C16 C17 C18 C19 -0.3(2) . . . . ? C22 C17 C18 C19 176.04(15) . . . . ? C17 C18 C19 C20 -2.2(2) . . . . ? C17 C18 C19 C23 177.18(16) . . . . ? C18 C19 C20 C21 1.4(3) . . . . ? C23 C19 C20 C21 -177.99(17) . . . . ? C19 C20 C21 C16 1.9(2) . . . . ? C19 C20 C21 C24 -179.63(16) . . . . ? C17 C16 C21 C20 -4.3(2) . . . . ? C6 C16 C21 C20 -176.28(14) . . . . ? C17 C16 C21 C24 177.24(15) . . . . ? C6 C16 C21 C24 5.3(2) . . . . ? C27 N1 C25 C26 89.17(18) . . . . ? P1 N1 C25 C26 -96.52(16) . . . . ? C25 N1 C27 C28 -68.46(19) . . . . ? P1 N1 C27 C28 117.44(15) . . . . ? C31 N2 C29 C30 60.42(19) . . . . ? P1 N2 C29 C30 -123.28(15) . . . . ? C29 N2 C31 C32 -106.04(17) . . . . ? P1 N2 C31 C32 77.48(17) . . . . ? O3 S1 C33A F3A -175.0(11) . . . . ? O2 S1 C33A F3A 61.1(13) . . . . ? O1 S1 C33A F3A -59.5(12) . . . . ? O3 S1 C33A F1A -55.2(11) . . . . ? O2 S1 C33A F1A -179.1(9) . . . . ? O1 S1 C33A F1A 60.3(11) . . . . ? O3 S1 C33A F2A 66.7(10) . . . . ? O2 S1 C33A F2A -57.2(10) . . . . ? O1 S1 C33A F2A -177.8(9) . . . . ? O3 S1 C33B F1B -59.9(19) . . . . ? O2 S1 C33B F1B 175.6(15) . . . . ? O1 S1 C33B F1B 58.9(16) . . . . ? O3 S1 C33B F2B 56.0(18) . . . . ? O2 S1 C33B F2B -68.5(16) . . . . ? O1 S1 C33B F2B 174.8(15) . . . . ? O3 S1 C33B F3B 178.9(15) . . . . ? O2 S1 C33B F3B 54.5(19) . . . . ? O1 S1 C33B F3B -62.2(18) . . . . ?