#------------------------------------------------------------------------------ #$Date: 2020-08-20 04:45:48 +0300 (Thu, 20 Aug 2020) $ #$Revision: 255464 $ #$URL: file:///home/coder/svn-repositories/cod/cif/7/70/52/7705209.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_7705209 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 H42 P N3 Au)+, (P F6)-, 0.5 (C H2 Cl2)' _chemical_formula_sum 'C33.5 H43 Au Cl F6 N3 P2' _chemical_formula_weight 896.06 _space_group_crystal_system monoclinic _space_group_IT_number 9 _space_group_name_Hall 'C -2yc' _space_group_name_H-M_alt 'C 1 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 104.839(3) _cell_angle_gamma 90 _cell_formula_units_Z 8 _cell_length_a 21.8546(13) _cell_length_b 11.6516(7) _cell_length_c 28.9714(18) _cell_measurement_reflns_used 8379 _cell_measurement_temperature 150(2) _cell_measurement_theta_max 66.59 _cell_measurement_theta_min 3.16 _cell_volume 7131.3(8) _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 'SHELXS-97 (Sheldrick, 1997)' _diffrn_ambient_temperature 150(2) _diffrn_detector_area_resol_mean 8.3333 _diffrn_measured_fraction_theta_full 0.993 _diffrn_measured_fraction_theta_max 0.993 _diffrn_measurement_device_type 'Bruker APEX-II CCD' _diffrn_measurement_method '\f and \w scans' _diffrn_radiation_monochromator multilayer _diffrn_radiation_source microfocus _diffrn_radiation_type CuK\a _diffrn_radiation_wavelength 1.54178 _diffrn_reflns_av_R_equivalents 0.0521 _diffrn_reflns_av_unetI/netI 0.0546 _diffrn_reflns_Laue_measured_fraction_full 0.993 _diffrn_reflns_Laue_measured_fraction_max 0.993 _diffrn_reflns_limit_h_max 25 _diffrn_reflns_limit_h_min -26 _diffrn_reflns_limit_k_max 13 _diffrn_reflns_limit_k_min -13 _diffrn_reflns_limit_l_max 34 _diffrn_reflns_limit_l_min -34 _diffrn_reflns_number 30362 _diffrn_reflns_point_group_measured_fraction_full 0.830 _diffrn_reflns_point_group_measured_fraction_max 0.830 _diffrn_reflns_theta_full 66.689 _diffrn_reflns_theta_max 66.689 _diffrn_reflns_theta_min 3.156 _exptl_absorpt_coefficient_mu 9.810 _exptl_absorpt_correction_T_max 0.70 _exptl_absorpt_correction_T_min 0.37 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details 'SADABS 2016/2' _exptl_crystal_colour colorless _exptl_crystal_density_diffrn 1.669 _exptl_crystal_description plate _exptl_crystal_F_000 3560 _exptl_crystal_size_max 0.127 _exptl_crystal_size_mid 0.105 _exptl_crystal_size_min 0.039 _refine_diff_density_max 0.967 _refine_diff_density_min -0.604 _refine_diff_density_rms 0.107 _refine_ls_abs_structure_details ; Classical Flack method preferred over Parsons because s.u. lower. ; _refine_ls_abs_structure_Flack 0.359(13) _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.029 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 858 _refine_ls_number_reflns 10479 _refine_ls_number_restraints 2 _refine_ls_restrained_S_all 1.028 _refine_ls_R_factor_all 0.0459 _refine_ls_R_factor_gt 0.0420 _refine_ls_shift/su_max 0.000 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.0664P)^2^+12.5322P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.1023 _refine_ls_wR_factor_ref 0.1051 _reflns_Friedel_coverage 0.671 _reflns_Friedel_fraction_full 0.667 _reflns_Friedel_fraction_max 0.667 _reflns_number_gt 9830 _reflns_number_total 10479 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file d0dt02435j2.cif _cod_data_source_block shelx_TerP(NMe2)2Au(py)_PF6_cmp5a _cod_original_sg_symbol_H-M 'C c' _cod_original_formula_sum 'C33.50 H43 Au Cl F6 N3 P2' _cod_database_code 7705209 _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 0.369 _shelx_estimated_absorpt_t_max 0.701 _shelx_res_file ; shelx.res created by SHELXL-2014/7 TITL shelxt_a.res in Cc CELL 1.54178 21.8546 11.6516 28.9714 90.000 104.839 90.000 ZERR 8.00 0.0013 0.0007 0.0018 0.000 0.003 0.000 LATT -7 SYMM X, - Y, 1/2 + Z SFAC C H N F P AU CL UNIT 268 344 24 48 16 8 8 MERG 2 OMIT -3.00 135.00 OMIT 2 0 -6 FMAP 2 PLAN 20 SIZE 0.039 0.105 0.127 ACTA BOND $H CONF LIST 6 L.S. 32 TEMP -123.15 WGHT 0.066400 12.532200 FVAR 0.03702 MOLE 1 AU1 6 0.687401 0.376296 0.597324 11.00000 0.03057 0.03168 = 0.02645 -0.00232 0.00510 -0.00733 P1 5 0.782403 0.462688 0.619097 11.00000 0.02637 0.02527 = 0.02191 -0.00154 0.00739 -0.00183 P2 5 0.041669 0.236589 0.568996 11.00000 0.03039 0.04116 = 0.04166 0.00105 0.00572 -0.00186 F1 4 -0.018245 0.162537 0.569230 11.00000 0.04862 0.08673 = 0.14159 0.02952 0.00684 -0.02773 F2 4 0.101786 0.314772 0.570217 11.00000 0.05073 0.07521 = 0.09062 0.01732 0.01585 -0.01154 F3 4 0.087094 0.136753 0.595978 11.00000 0.05495 0.06208 = 0.10569 0.02224 -0.00620 0.00685 F4 4 0.043523 0.183356 0.519387 11.00000 0.12460 0.12725 = 0.07109 -0.04504 0.02819 0.00112 F5 4 -0.005117 0.334846 0.542706 11.00000 0.05992 0.05999 = 0.08518 0.01927 -0.01281 0.00333 F6 4 0.039254 0.288236 0.618857 11.00000 0.09126 0.12092 = 0.05251 -0.01198 0.02920 0.01705 N1 3 0.840308 0.376533 0.612292 11.00000 0.03212 0.04056 = 0.03410 -0.00106 0.01682 0.00320 N2 3 0.780977 0.573476 0.583329 11.00000 0.03726 0.02962 = 0.02540 0.00134 0.00924 -0.00509 N3 3 0.598462 0.298237 0.573085 11.00000 0.03414 0.04591 = 0.02643 -0.00070 0.00501 -0.01136 C1 1 0.806674 0.496670 0.683197 11.00000 0.02047 0.02818 = 0.02375 0.00234 0.00284 0.00487 C2 1 0.838967 0.598434 0.702658 11.00000 0.01760 0.03195 = 0.02878 0.00369 0.00421 0.00310 C3 1 0.860783 0.609901 0.751343 11.00000 0.02934 0.03565 = 0.03057 -0.00291 0.00469 -0.00379 AFIX 43 H3 2 0.882451 0.678292 0.763840 11.00000 -1.20000 AFIX 0 C4 1 0.852380 0.525429 0.782948 11.00000 0.03358 0.04598 = 0.02981 0.00387 0.00380 0.00203 AFIX 43 H4 2 0.870854 0.532579 0.816275 11.00000 -1.20000 AFIX 0 C5 1 0.816333 0.430573 0.764502 11.00000 0.03837 0.03710 = 0.02222 0.00288 0.00381 0.00115 AFIX 43 H5 2 0.806333 0.375812 0.785744 11.00000 -1.20000 AFIX 0 C6 1 0.794128 0.413405 0.714902 11.00000 0.02048 0.03300 = 0.02477 -0.00263 0.00473 0.00046 C7 1 0.846138 0.703287 0.673686 11.00000 0.03606 0.03172 = 0.02646 -0.00162 0.00926 -0.00528 C8 1 0.907083 0.737991 0.670964 11.00000 0.03288 0.04984 = 0.02878 0.00038 0.00260 -0.01406 C9 1 0.912212 0.841587 0.646479 11.00000 0.04886 0.05105 = 0.03222 -0.00270 0.01014 -0.02043 AFIX 43 H9 2 0.952969 0.865926 0.644546 11.00000 -1.20000 AFIX 0 C10 1 0.860322 0.908744 0.625273 11.00000 0.08234 0.03260 = 0.03021 -0.00030 0.00712 -0.01862 C11 1 0.801428 0.874473 0.631398 11.00000 0.06741 0.04051 = 0.02761 -0.00343 0.00642 0.00635 AFIX 43 H11 2 0.765269 0.920407 0.618187 11.00000 -1.20000 AFIX 0 C12 1 0.794352 0.776125 0.656013 11.00000 0.05052 0.03368 = 0.02029 -0.00176 0.00913 0.00309 C13 1 0.966431 0.671913 0.691113 11.00000 0.02577 0.06181 = 0.06287 0.00230 0.01126 -0.01346 AFIX 137 H13A 2 0.992854 0.713596 0.718398 11.00000 -1.50000 H13B 2 0.989645 0.662506 0.666557 11.00000 -1.50000 H13C 2 0.955759 0.596254 0.701613 11.00000 -1.50000 AFIX 0 C14 1 0.865957 1.013995 0.596880 11.00000 0.10347 0.03496 = 0.05553 0.00908 0.00680 -0.02545 AFIX 137 H14A 2 0.849827 0.997412 0.562757 11.00000 -1.50000 H14B 2 0.910499 1.036956 0.603479 11.00000 -1.50000 H14C 2 0.841228 1.076419 0.605844 11.00000 -1.50000 AFIX 0 C15 1 0.730723 0.747119 0.663924 11.00000 0.03733 0.05911 = 0.04292 0.00598 0.01560 0.02078 AFIX 137 H15A 2 0.697480 0.786090 0.639867 11.00000 -1.50000 H15B 2 0.729159 0.772421 0.695862 11.00000 -1.50000 H15C 2 0.724085 0.663953 0.661197 11.00000 -1.50000 AFIX 0 C16 1 0.752350 0.310306 0.701558 11.00000 0.03095 0.02902 = 0.02295 0.00355 0.00284 0.00019 C17 1 0.686233 0.323945 0.698878 11.00000 0.03005 0.04753 = 0.02889 -0.00036 0.01273 0.00134 C18 1 0.647166 0.226396 0.691372 11.00000 0.03687 0.02914 = 0.04012 -0.00350 0.01184 -0.00372 AFIX 43 H18 2 0.603318 0.235446 0.689204 11.00000 -1.20000 AFIX 0 C19 1 0.670768 0.115881 0.686964 11.00000 0.03734 0.03151 = 0.03803 0.00450 0.01078 -0.00928 C20 1 0.734723 0.105241 0.690864 11.00000 0.05252 0.02621 = 0.03569 0.00253 0.01764 0.00481 AFIX 43 H20 2 0.751460 0.031057 0.688083 11.00000 -1.20000 AFIX 0 C21 1 0.776190 0.199564 0.698781 11.00000 0.03709 0.03255 = 0.03005 0.00687 0.00992 0.00032 C22 1 0.658581 0.438125 0.703700 11.00000 0.04298 0.03587 = 0.04892 -0.01236 0.02467 -0.00413 AFIX 137 H22A 2 0.612764 0.430510 0.699174 11.00000 -1.50000 H22B 2 0.667017 0.490290 0.679518 11.00000 -1.50000 H22C 2 0.677681 0.469052 0.735596 11.00000 -1.50000 AFIX 0 C23 1 0.627333 0.013097 0.678896 11.00000 0.05297 0.02611 = 0.05540 -0.00697 0.01523 -0.00968 AFIX 137 H23A 2 0.642570 -0.042950 0.704483 11.00000 -1.50000 H23B 2 0.626786 -0.022064 0.648064 11.00000 -1.50000 H23C 2 0.584428 0.037541 0.678902 11.00000 -1.50000 AFIX 0 C24 1 0.845388 0.181828 0.704715 11.00000 0.04234 0.03222 = 0.06705 0.01123 0.01602 0.00798 AFIX 137 H24A 2 0.868387 0.200909 0.737514 11.00000 -1.50000 H24B 2 0.859962 0.231503 0.682388 11.00000 -1.50000 H24C 2 0.853265 0.101423 0.698140 11.00000 -1.50000 AFIX 0 C25 1 0.906909 0.383873 0.639219 11.00000 0.02735 0.04655 = 0.04732 0.00175 0.00982 0.00270 AFIX 137 H25A 2 0.929866 0.433899 0.622225 11.00000 -1.50000 H25B 2 0.925789 0.307054 0.642415 11.00000 -1.50000 H25C 2 0.909554 0.415569 0.671004 11.00000 -1.50000 AFIX 0 C26 1 0.832247 0.327387 0.564902 11.00000 0.06576 0.02944 = 0.03497 -0.00481 0.02493 -0.00363 AFIX 137 H26A 2 0.858494 0.258399 0.567120 11.00000 -1.50000 H26B 2 0.845129 0.383644 0.544065 11.00000 -1.50000 H26C 2 0.787694 0.307039 0.551626 11.00000 -1.50000 AFIX 0 C27 1 0.837122 0.616569 0.569856 11.00000 0.05797 0.03576 = 0.02898 -0.00496 0.02248 -0.01563 AFIX 137 H27A 2 0.838122 0.700539 0.571848 11.00000 -1.50000 H27B 2 0.835381 0.592849 0.537091 11.00000 -1.50000 H27C 2 0.875340 0.585083 0.591635 11.00000 -1.50000 AFIX 0 C28 1 0.722304 0.627738 0.555966 11.00000 0.04141 0.04440 = 0.03386 0.00674 -0.00819 -0.00394 AFIX 137 H28A 2 0.717026 0.613542 0.521828 11.00000 -1.50000 H28B 2 0.724444 0.710600 0.561969 11.00000 -1.50000 H28C 2 0.686245 0.595326 0.565819 11.00000 -1.50000 AFIX 0 C29 1 0.594838 0.180426 0.571791 11.00000 0.05530 0.03267 = 0.04810 -0.00112 0.00597 -0.01909 AFIX 43 H29 2 0.632404 0.135899 0.581101 11.00000 -1.20000 AFIX 0 C30 1 0.536491 0.126253 0.556929 11.00000 0.05980 0.06215 = 0.03731 0.00033 0.00954 -0.02702 AFIX 43 H30 2 0.534177 0.044900 0.557865 11.00000 -1.20000 AFIX 0 C31 1 0.483766 0.187424 0.541377 11.00000 0.05034 0.10027 = 0.03644 0.00095 0.00921 -0.03477 AFIX 43 H31 2 0.444334 0.150194 0.528831 11.00000 -1.20000 AFIX 0 C32 1 0.487192 0.306535 0.543745 11.00000 0.03752 0.09327 = 0.03528 0.00557 0.00727 -0.00364 AFIX 43 H32 2 0.449744 0.351327 0.534259 11.00000 -1.20000 AFIX 0 C33 1 0.545987 0.360007 0.560144 11.00000 0.02674 0.06694 = 0.02662 0.00718 -0.00107 -0.00023 AFIX 43 H33 2 0.548336 0.441352 0.562025 11.00000 -1.20000 AFIX 0 MOLE 2 AU2 6 0.178914 0.746170 0.398464 11.00000 0.02747 0.03105 = 0.02619 0.00097 0.00357 0.00350 P3 5 0.083568 0.831099 0.376557 11.00000 0.02626 0.02674 = 0.02002 -0.00089 0.00551 -0.00003 P4 5 0.327838 0.103888 0.419075 11.00000 0.03663 0.04282 = 0.03284 -0.00356 0.00791 -0.00465 N4 3 0.086293 0.941266 0.412899 11.00000 0.03259 0.03210 = 0.02684 -0.00235 0.00465 0.00224 N5 3 0.025507 0.745122 0.382133 11.00000 0.03527 0.03247 = 0.02795 -0.00241 0.01182 -0.00466 N6 3 0.269272 0.674814 0.421919 11.00000 0.01849 0.03787 = 0.03070 0.00058 -0.00091 0.00562 F7 4 0.369530 0.201956 0.449533 11.00000 0.08964 0.04932 = 0.08700 -0.00956 -0.03219 -0.01303 F8 4 0.285659 0.004913 0.388844 11.00000 0.07465 0.07392 = 0.08279 -0.03027 0.01844 -0.02751 F9 4 0.316054 0.180657 0.373294 11.00000 0.11169 0.06926 = 0.05354 0.01531 0.01621 0.03233 F10 4 0.267747 0.158996 0.431295 11.00000 0.07209 0.15399 = 0.15979 -0.08259 0.07426 -0.02168 F11 4 0.343536 0.023173 0.463682 11.00000 0.26270 0.05703 = 0.03473 -0.00180 0.03374 -0.03067 F12 4 0.387505 0.052260 0.404393 11.00000 0.05602 0.08403 = 0.10062 0.00427 0.02377 0.01746 C40 1 0.057928 0.865985 0.312258 11.00000 0.02840 0.02496 = 0.02326 -0.00032 0.00586 -0.00166 C41 1 0.026287 0.969367 0.293137 11.00000 0.03039 0.03122 = 0.03254 0.00734 0.00808 0.00712 C42 1 0.003078 0.980761 0.244010 11.00000 0.02951 0.03387 = 0.02692 0.00536 -0.00007 0.00313 AFIX 43 H42 2 -0.020322 1.047452 0.231445 11.00000 -1.20000 AFIX 0 C43 1 0.013426 0.896479 0.212877 11.00000 0.02716 0.05416 = 0.02673 0.00923 0.00233 0.00619 AFIX 43 H43 2 -0.002381 0.906188 0.179375 11.00000 -1.20000 AFIX 0 C44 1 0.046756 0.798617 0.230819 11.00000 0.03491 0.03586 = 0.02969 -0.00614 0.01352 0.00198 AFIX 43 H44 2 0.053500 0.740990 0.209452 11.00000 -1.20000 AFIX 0 C45 1 0.070611 0.783260 0.279804 11.00000 0.03010 0.02292 = 0.03225 -0.00359 0.01143 -0.00449 C46 1 0.018466 1.072547 0.322089 11.00000 0.05290 0.02846 = 0.02535 0.00524 0.01085 0.00785 C47 1 0.071841 1.141204 0.340895 11.00000 0.05705 0.02556 = 0.04021 0.00159 0.01880 -0.00572 C48 1 0.065083 1.240471 0.366836 11.00000 0.09240 0.01710 = 0.04515 -0.00120 0.01956 0.00129 AFIX 43 H48 2 0.101365 1.285643 0.380572 11.00000 -1.20000 AFIX 0 C49 1 0.007826 1.273203 0.372690 11.00000 0.12559 0.02576 = 0.04146 0.00158 0.01918 0.01965 C50 1 -0.044173 1.209504 0.352422 11.00000 0.08222 0.05376 = 0.04089 0.00905 0.01546 0.04385 AFIX 43 H50 2 -0.084280 1.234188 0.355692 11.00000 -1.20000 AFIX 0 C51 1 -0.040706 1.108418 0.326801 11.00000 0.05207 0.04438 = 0.02916 0.00965 0.01237 0.02523 C52 1 0.136107 1.114512 0.332977 11.00000 0.05926 0.04525 = 0.04653 -0.01298 0.02038 -0.01774 AFIX 137 H52A 2 0.132848 1.111188 0.298631 11.00000 -1.50000 H52B 2 0.150944 1.040353 0.347575 11.00000 -1.50000 H52C 2 0.166176 1.174700 0.347593 11.00000 -1.50000 AFIX 0 C53 1 0.003177 1.376082 0.403502 11.00000 0.14936 0.04787 = 0.06895 -0.01158 0.02418 0.02664 AFIX 137 H53A 2 0.011844 1.446231 0.387616 11.00000 -1.50000 H53B 2 0.034196 1.368510 0.434462 11.00000 -1.50000 H53C 2 -0.039518 1.380122 0.408381 11.00000 -1.50000 AFIX 0 C54 1 -0.099250 1.041911 0.304552 11.00000 0.04081 0.07158 = 0.05722 -0.00456 0.01114 0.01725 AFIX 137 H54A 2 -0.089822 0.959594 0.307356 11.00000 -1.50000 H54B 2 -0.114223 1.062638 0.270748 11.00000 -1.50000 H54C 2 -0.132121 1.059862 0.320953 11.00000 -1.50000 AFIX 0 C55 1 0.112227 0.679542 0.293204 11.00000 0.03964 0.03042 = 0.01681 -0.00073 0.00787 0.00019 C56 1 0.176811 0.690710 0.295450 11.00000 0.02858 0.02649 = 0.02812 0.00202 0.00880 -0.00110 C57 1 0.214737 0.594969 0.302362 11.00000 0.02985 0.04471 = 0.02479 0.00177 0.00867 0.00390 AFIX 43 H57 2 0.258378 0.604323 0.303833 11.00000 -1.20000 AFIX 0 C58 1 0.192523 0.485270 0.307305 11.00000 0.03782 0.03574 = 0.03370 0.00377 0.01251 0.00801 C59 1 0.128581 0.475891 0.304260 11.00000 0.04464 0.02901 = 0.03871 -0.00146 0.01358 -0.00386 AFIX 43 H59 2 0.111659 0.402156 0.307595 11.00000 -1.20000 AFIX 0 C60 1 0.087806 0.570109 0.296495 11.00000 0.03746 0.03643 = 0.02596 0.00029 0.00824 -0.00510 C61 1 0.205629 0.808748 0.289586 11.00000 0.03558 0.03880 = 0.05094 0.00296 0.02212 0.00209 AFIX 137 H61A 2 0.251626 0.801304 0.295262 11.00000 -1.50000 H61B 2 0.195969 0.862824 0.312652 11.00000 -1.50000 H61C 2 0.187630 0.837226 0.257112 11.00000 -1.50000 AFIX 0 C62 1 0.234580 0.382145 0.315528 11.00000 0.05273 0.04135 = 0.06075 0.00227 0.01784 0.00888 AFIX 137 H62A 2 0.238562 0.352800 0.347865 11.00000 -1.50000 H62B 2 0.276498 0.403406 0.311930 11.00000 -1.50000 H62C 2 0.216261 0.322599 0.292182 11.00000 -1.50000 AFIX 0 C63 1 0.017962 0.551506 0.291674 11.00000 0.03961 0.03649 = 0.06489 -0.00998 0.01975 -0.01229 AFIX 137 H63A 2 0.008120 0.570152 0.321967 11.00000 -1.50000 H63B 2 0.007214 0.471086 0.283537 11.00000 -1.50000 H63C 2 -0.006705 0.601225 0.266393 11.00000 -1.50000 AFIX 0 C64 1 0.031389 0.983447 0.427358 11.00000 0.05412 0.03566 = 0.03131 0.00186 0.01370 0.00235 AFIX 137 H64A 2 0.025913 1.065556 0.420150 11.00000 -1.50000 H64B 2 0.037681 0.971466 0.461739 11.00000 -1.50000 H64C 2 -0.006431 0.941750 0.409930 11.00000 -1.50000 AFIX 0 C65 1 0.145280 0.991731 0.440588 11.00000 0.04548 0.03965 = 0.04877 -0.00910 0.00196 0.00032 AFIX 137 H65A 2 0.150464 0.975445 0.474560 11.00000 -1.50000 H65B 2 0.144203 1.074955 0.435551 11.00000 -1.50000 H65C 2 0.180861 0.958747 0.430284 11.00000 -1.50000 AFIX 0 C66 1 0.033224 0.695104 0.429215 11.00000 0.05200 0.03801 = 0.03919 0.00117 0.01677 -0.01204 AFIX 137 H66A 2 0.009195 0.623303 0.426397 11.00000 -1.50000 H66B 2 0.017532 0.748880 0.449541 11.00000 -1.50000 H66C 2 0.078152 0.679393 0.443465 11.00000 -1.50000 AFIX 0 C67 1 -0.040855 0.756915 0.355078 11.00000 0.03014 0.04282 = 0.05541 -0.00311 0.01986 -0.00482 AFIX 137 H67A 2 -0.062516 0.810499 0.371638 11.00000 -1.50000 H67B 2 -0.061676 0.681837 0.352477 11.00000 -1.50000 H67C 2 -0.042682 0.786282 0.323056 11.00000 -1.50000 AFIX 0 C68 1 0.318875 0.745512 0.442059 11.00000 0.03359 0.04031 = 0.04012 0.00102 0.00714 -0.00016 AFIX 43 H68 2 0.311500 0.825561 0.443782 11.00000 -1.20000 AFIX 0 C69 1 0.379298 0.703609 0.459925 11.00000 0.04476 0.06859 = 0.04970 -0.00843 0.00247 -0.00151 AFIX 43 H69 2 0.413487 0.754143 0.472907 11.00000 -1.20000 AFIX 0 C70 1 0.389101 0.587394 0.458588 11.00000 0.04311 0.07893 = 0.05010 0.01503 0.00629 0.02673 AFIX 43 H70 2 0.430211 0.556674 0.471428 11.00000 -1.20000 AFIX 0 C71 1 0.340189 0.516410 0.438968 11.00000 0.06155 0.04953 = 0.04765 0.00536 0.00294 0.02609 AFIX 43 H71 2 0.346530 0.435928 0.437706 11.00000 -1.20000 AFIX 0 C72 1 0.280666 0.563934 0.420774 11.00000 0.04324 0.04588 = 0.04018 -0.00369 0.00547 0.00671 AFIX 43 H72 2 0.246502 0.514163 0.406827 11.00000 -1.20000 AFIX 0 MOLE 3 C35 1 0.159805 0.449915 0.494520 11.00000 0.14327 0.14263 = 0.29078 0.05698 0.14063 0.00922 AFIX 23 H35A 2 0.145732 0.413061 0.520831 11.00000 -1.20000 H35B 2 0.121568 0.472601 0.469610 11.00000 -1.20000 AFIX 0 CL1 7 0.204631 0.575338 0.516754 11.00000 0.09443 0.11212 = 0.09085 -0.00095 0.04433 0.01115 CL2 7 0.202619 0.351716 0.470660 11.00000 0.13908 0.07240 = 0.09916 0.03159 0.03760 -0.00604 HKLF 4 REM shelxt_a.res in Cc REM R1 = 0.0420 for 9830 Fo > 4sig(Fo) and 0.0459 for all 10479 data REM 858 parameters refined using 2 restraints END WGHT 0.0664 12.5444 REM Highest difference peak 0.967, deepest hole -0.604, 1-sigma level 0.107 Q1 1 0.1983 0.7218 0.4310 11.00000 0.05 0.97 Q2 1 0.6736 0.3462 0.5648 11.00000 0.05 0.94 Q3 1 0.7189 0.3757 0.6265 11.00000 0.05 0.94 Q4 1 0.1573 0.7457 0.3661 11.00000 0.05 0.76 Q5 1 0.1780 0.4875 0.3989 11.00000 0.05 0.74 Q6 1 0.1806 1.0013 0.3957 11.00000 0.05 0.73 Q7 1 0.2963 0.0394 0.4548 11.00000 0.05 0.61 Q8 1 0.1346 0.4680 0.4326 11.00000 0.05 0.58 Q9 1 0.1522 0.5758 0.3975 11.00000 0.05 0.56 Q10 1 0.6891 0.6283 0.6020 11.00000 0.05 0.56 Q11 1 0.7970 0.4904 0.6527 11.00000 0.05 0.52 Q12 1 0.6916 0.0847 0.5934 11.00000 0.05 0.51 Q13 1 0.0873 0.8233 0.3047 11.00000 0.05 0.51 Q14 1 0.6884 0.2023 0.5953 11.00000 0.05 0.50 Q15 1 0.1664 0.9144 0.3996 11.00000 0.05 0.49 Q16 1 0.7827 0.3767 0.6286 11.00000 0.05 0.46 Q17 1 0.7126 0.3665 0.5590 11.00000 0.05 0.43 Q18 1 0.8700 0.3828 0.6303 11.00000 0.05 0.42 Q19 1 0.5689 0.4142 0.5379 11.00000 0.05 0.42 Q20 1 0.1511 0.7445 0.4326 11.00000 0.05 0.42 ; _shelx_res_checksum 2515 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' 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 0.68740(2) 0.37630(4) 0.59732(2) 0.02997(12) Uani 1 1 d . . . . . P1 P 0.78240(13) 0.4627(2) 0.61910(10) 0.0243(5) Uani 1 1 d . . . . . P2 P 0.04167(16) 0.2366(3) 0.56900(13) 0.0384(7) Uani 1 1 d . . . . . F1 F -0.0182(5) 0.1625(12) 0.5692(6) 0.096(5) Uani 1 1 d . . . . . F2 F 0.1018(5) 0.3148(10) 0.5702(5) 0.073(3) Uani 1 1 d . . . . . F3 F 0.0871(5) 0.1368(10) 0.5960(5) 0.079(3) Uani 1 1 d . . . . . F4 F 0.0435(8) 0.1834(15) 0.5194(5) 0.107(5) Uani 1 1 d . . . . . F5 F -0.0051(5) 0.3348(10) 0.5427(5) 0.074(3) Uani 1 1 d . . . . . F6 F 0.0393(6) 0.2882(14) 0.6189(4) 0.086(4) Uani 1 1 d . . . . . N1 N 0.8403(5) 0.3765(9) 0.6123(5) 0.034(2) Uani 1 1 d . . . . . N2 N 0.7810(5) 0.5735(8) 0.5833(3) 0.031(2) Uani 1 1 d . . . . . N3 N 0.5985(5) 0.2982(10) 0.5731(4) 0.036(2) Uani 1 1 d . . . . . C1 C 0.8067(5) 0.4967(10) 0.6832(4) 0.025(2) Uani 1 1 d . . . . . C2 C 0.8390(5) 0.5984(10) 0.7027(4) 0.026(2) Uani 1 1 d . . . . . C3 C 0.8608(5) 0.6099(11) 0.7513(4) 0.032(2) Uani 1 1 d . . . . . H3 H 0.8825 0.6783 0.7638 0.039 Uiso 1 1 calc R U . . . C4 C 0.8524(6) 0.5254(12) 0.7829(5) 0.037(3) Uani 1 1 d . . . . . H4 H 0.8709 0.5326 0.8163 0.045 Uiso 1 1 calc R U . . . C5 C 0.8163(6) 0.4306(11) 0.7645(4) 0.033(2) Uani 1 1 d . . . . . H5 H 0.8063 0.3758 0.7857 0.040 Uiso 1 1 calc R U . . . C6 C 0.7941(5) 0.4134(10) 0.7149(4) 0.026(2) Uani 1 1 d . . . . . C7 C 0.8461(6) 0.7033(10) 0.6737(4) 0.031(2) Uani 1 1 d . . . . . C8 C 0.9071(6) 0.7380(12) 0.6710(5) 0.038(3) Uani 1 1 d . . . . . C9 C 0.9122(7) 0.8416(14) 0.6465(5) 0.044(3) Uani 1 1 d . . . . . H9 H 0.9530 0.8659 0.6445 0.053 Uiso 1 1 calc R U . . . C10 C 0.8603(9) 0.9087(13) 0.6253(5) 0.050(4) Uani 1 1 d . . . . . C11 C 0.8014(9) 0.8745(12) 0.6314(5) 0.046(3) Uani 1 1 d . . . . . H11 H 0.7653 0.9204 0.6182 0.055 Uiso 1 1 calc R U . . . C12 C 0.7944(7) 0.7761(11) 0.6560(4) 0.035(3) Uani 1 1 d . . . . . C13 C 0.9664(6) 0.6719(14) 0.6911(6) 0.050(4) Uani 1 1 d . . . . . H13A H 0.9929 0.7136 0.7184 0.075 Uiso 1 1 calc R U . . . H13B H 0.9896 0.6625 0.6666 0.075 Uiso 1 1 calc R U . . . H13C H 0.9558 0.5963 0.7016 0.075 Uiso 1 1 calc R U . . . C14 C 0.8660(10) 1.0140(14) 0.5969(6) 0.067(5) Uani 1 1 d . . . . . H14A H 0.8498 0.9974 0.5628 0.101 Uiso 1 1 calc R U . . . H14B H 0.9105 1.0370 0.6035 0.101 Uiso 1 1 calc R U . . . H14C H 0.8412 1.0764 0.6058 0.101 Uiso 1 1 calc R U . . . C15 C 0.7307(7) 0.7471(13) 0.6639(6) 0.045(3) Uani 1 1 d . . . . . H15A H 0.6975 0.7861 0.6399 0.068 Uiso 1 1 calc R U . . . H15B H 0.7292 0.7724 0.6959 0.068 Uiso 1 1 calc R U . . . H15C H 0.7241 0.6640 0.6612 0.068 Uiso 1 1 calc R U . . . C16 C 0.7524(6) 0.3103(10) 0.7016(4) 0.028(2) Uani 1 1 d . . . . . C17 C 0.6862(6) 0.3239(12) 0.6989(4) 0.035(3) Uani 1 1 d . . . . . C18 C 0.6472(6) 0.2264(11) 0.6914(5) 0.035(3) Uani 1 1 d . . . . . H18 H 0.6033 0.2354 0.6892 0.042 Uiso 1 1 calc R U . . . C19 C 0.6708(6) 0.1159(11) 0.6870(5) 0.035(3) Uani 1 1 d . . . . . C20 C 0.7347(7) 0.1052(10) 0.6909(5) 0.037(3) Uani 1 1 d . . . . . H20 H 0.7515 0.0311 0.6881 0.044 Uiso 1 1 calc R U . . . C21 C 0.7762(6) 0.1996(11) 0.6988(4) 0.033(3) Uani 1 1 d . . . . . C22 C 0.6586(6) 0.4381(11) 0.7037(5) 0.040(3) Uani 1 1 d . . . . . H22A H 0.6128 0.4305 0.6992 0.060 Uiso 1 1 calc R U . . . H22B H 0.6670 0.4903 0.6795 0.060 Uiso 1 1 calc R U . . . H22C H 0.6777 0.4691 0.7356 0.060 Uiso 1 1 calc R U . . . C23 C 0.6273(7) 0.0131(11) 0.6789(5) 0.045(3) Uani 1 1 d . . . . . H23A H 0.6426 -0.0430 0.7045 0.067 Uiso 1 1 calc R U . . . H23B H 0.6268 -0.0221 0.6481 0.067 Uiso 1 1 calc R U . . . H23C H 0.5844 0.0375 0.6789 0.067 Uiso 1 1 calc R U . . . C24 C 0.8454(7) 0.1818(12) 0.7047(6) 0.047(3) Uani 1 1 d . . . . . H24A H 0.8684 0.2009 0.7375 0.070 Uiso 1 1 calc R U . . . H24B H 0.8600 0.2315 0.6824 0.070 Uiso 1 1 calc R U . . . H24C H 0.8533 0.1014 0.6981 0.070 Uiso 1 1 calc R U . . . C25 C 0.9069(6) 0.3839(12) 0.6392(6) 0.040(3) Uani 1 1 d . . . . . H25A H 0.9299 0.4339 0.6222 0.061 Uiso 1 1 calc R U . . . H25B H 0.9258 0.3071 0.6424 0.061 Uiso 1 1 calc R U . . . H25C H 0.9096 0.4156 0.6710 0.061 Uiso 1 1 calc R U . . . C26 C 0.8322(8) 0.3274(12) 0.5649(5) 0.041(3) Uani 1 1 d . . . . . H26A H 0.8585 0.2584 0.5671 0.062 Uiso 1 1 calc R U . . . H26B H 0.8451 0.3836 0.5441 0.062 Uiso 1 1 calc R U . . . H26C H 0.7877 0.3070 0.5516 0.062 Uiso 1 1 calc R U . . . C27 C 0.8371(7) 0.6166(11) 0.5699(5) 0.039(3) Uani 1 1 d . . . . . H27A H 0.8381 0.7005 0.5718 0.058 Uiso 1 1 calc R U . . . H27B H 0.8354 0.5928 0.5371 0.058 Uiso 1 1 calc R U . . . H27C H 0.8753 0.5851 0.5916 0.058 Uiso 1 1 calc R U . . . C28 C 0.7223(6) 0.6277(12) 0.5560(5) 0.043(3) Uani 1 1 d . . . . . H28A H 0.7170 0.6135 0.5218 0.065 Uiso 1 1 calc R U . . . H28B H 0.7244 0.7106 0.5620 0.065 Uiso 1 1 calc R U . . . H28C H 0.6862 0.5953 0.5658 0.065 Uiso 1 1 calc R U . . . C29 C 0.5948(8) 0.1804(12) 0.5718(5) 0.047(3) Uani 1 1 d . . . . . H29 H 0.6324 0.1359 0.5811 0.056 Uiso 1 1 calc R U . . . C30 C 0.5365(9) 0.1263(15) 0.5569(6) 0.054(4) Uani 1 1 d . . . . . H30 H 0.5342 0.0449 0.5579 0.064 Uiso 1 1 calc R U . . . C31 C 0.4838(8) 0.1874(19) 0.5414(6) 0.063(5) Uani 1 1 d . . . . . H31 H 0.4443 0.1502 0.5288 0.075 Uiso 1 1 calc R U . . . C32 C 0.4872(7) 0.3065(18) 0.5437(5) 0.056(4) Uani 1 1 d . . . . . H32 H 0.4497 0.3513 0.5343 0.067 Uiso 1 1 calc R U . . . C33 C 0.5460(6) 0.3600(15) 0.5601(6) 0.042(3) Uani 1 1 d . . . . . H33 H 0.5483 0.4414 0.5620 0.050 Uiso 1 1 calc R U . . . Au2 Au 0.17891(2) 0.74617(4) 0.39846(2) 0.02884(12) Uani 1 1 d . . . . . P3 P 0.08357(13) 0.8311(2) 0.37656(10) 0.0244(5) Uani 1 1 d . . . . . P4 P 0.32784(16) 0.1039(3) 0.41908(12) 0.0376(7) Uani 1 1 d . . . . . N4 N 0.0863(5) 0.9413(9) 0.4129(4) 0.031(2) Uani 1 1 d . . . . . N5 N 0.0255(5) 0.7451(8) 0.3821(4) 0.031(2) Uani 1 1 d . . . . . N6 N 0.2693(4) 0.6748(9) 0.4219(4) 0.030(2) Uani 1 1 d . . . . . F7 F 0.3695(6) 0.2020(10) 0.4495(5) 0.085(4) Uani 1 1 d . . . . . F8 F 0.2857(5) 0.0049(11) 0.3888(4) 0.077(3) Uani 1 1 d . . . . . F9 F 0.3161(6) 0.1807(10) 0.3733(4) 0.079(3) Uani 1 1 d . . . . . F10 F 0.2677(6) 0.1590(16) 0.4313(7) 0.120(7) Uani 1 1 d . . . . . F11 F 0.3435(10) 0.0232(10) 0.4637(4) 0.119(6) Uani 1 1 d . . . . . F12 F 0.3875(5) 0.0523(11) 0.4044(5) 0.080(3) Uani 1 1 d . . . . . C40 C 0.0579(5) 0.8660(9) 0.3123(4) 0.026(2) Uani 1 1 d . . . . . C41 C 0.0263(5) 0.9694(10) 0.2931(4) 0.031(2) Uani 1 1 d . . . . . C42 C 0.0031(5) 0.9808(11) 0.2440(4) 0.031(2) Uani 1 1 d . . . . . H42 H -0.0203 1.0475 0.2314 0.038 Uiso 1 1 calc R U . . . C43 C 0.0134(5) 0.8965(12) 0.2129(5) 0.037(3) Uani 1 1 d . . . . . H43 H -0.0024 0.9062 0.1794 0.044 Uiso 1 1 calc R U . . . C44 C 0.0468(6) 0.7986(11) 0.2308(4) 0.033(2) Uani 1 1 d . . . . . H44 H 0.0535 0.7410 0.2095 0.039 Uiso 1 1 calc R U . . . C45 C 0.0706(5) 0.7833(10) 0.2798(4) 0.028(2) Uani 1 1 d . . . . . C46 C 0.0185(7) 1.0725(10) 0.3221(4) 0.035(3) Uani 1 1 d . . . . . C47 C 0.0718(7) 1.1412(11) 0.3409(5) 0.040(3) Uani 1 1 d . . . . . C48 C 0.0651(10) 1.2405(10) 0.3668(6) 0.051(4) Uani 1 1 d . . . . . H48 H 0.1014 1.2856 0.3806 0.061 Uiso 1 1 calc R U . . . C49 C 0.0078(11) 1.2732(13) 0.3727(6) 0.065(5) Uani 1 1 d . . . . . C50 C -0.0442(10) 1.2095(16) 0.3524(6) 0.059(5) Uani 1 1 d . . . . . H50 H -0.0843 1.2342 0.3557 0.071 Uiso 1 1 calc R U . . . C51 C -0.0407(7) 1.1084(12) 0.3268(5) 0.042(3) Uani 1 1 d . . . . . C52 C 0.1361(8) 1.1145(13) 0.3330(6) 0.049(4) Uani 1 1 d . . . . . H52A H 0.1328 1.1112 0.2986 0.074 Uiso 1 1 calc R U . . . H52B H 0.1509 1.0404 0.3476 0.074 Uiso 1 1 calc R U . . . H52C H 0.1662 1.1747 0.3476 0.074 Uiso 1 1 calc R U . . . C53 C 0.0032(14) 1.3761(17) 0.4035(8) 0.089(7) Uani 1 1 d . . . . . H53A H 0.0118 1.4462 0.3876 0.134 Uiso 1 1 calc R U . . . H53B H 0.0342 1.3685 0.4345 0.134 Uiso 1 1 calc R U . . . H53C H -0.0395 1.3801 0.4084 0.134 Uiso 1 1 calc R U . . . C54 C -0.0993(7) 1.0419(16) 0.3046(6) 0.057(4) Uani 1 1 d . . . . . H54A H -0.0898 0.9596 0.3074 0.085 Uiso 1 1 calc R U . . . H54B H -0.1142 1.0626 0.2707 0.085 Uiso 1 1 calc R U . . . H54C H -0.1321 1.0599 0.3210 0.085 Uiso 1 1 calc R U . . . C55 C 0.1122(6) 0.6795(10) 0.2932(4) 0.029(2) Uani 1 1 d . . . . . C56 C 0.1768(5) 0.6907(9) 0.2954(4) 0.027(2) Uani 1 1 d . . . . . C57 C 0.2147(6) 0.5950(12) 0.3024(4) 0.033(2) Uani 1 1 d . . . . . H57 H 0.2584 0.6043 0.3038 0.039 Uiso 1 1 calc R U . . . C58 C 0.1925(6) 0.4853(11) 0.3073(4) 0.035(3) Uani 1 1 d . . . . . C59 C 0.1286(6) 0.4759(11) 0.3043(5) 0.037(3) Uani 1 1 d . . . . . H59 H 0.1117 0.4022 0.3076 0.044 Uiso 1 1 calc R U . . . C60 C 0.0878(6) 0.5701(11) 0.2965(4) 0.033(3) Uani 1 1 d . . . . . C61 C 0.2056(6) 0.8087(12) 0.2896(5) 0.040(3) Uani 1 1 d . . . . . H61A H 0.2516 0.8013 0.2953 0.060 Uiso 1 1 calc R U . . . H61B H 0.1960 0.8628 0.3127 0.060 Uiso 1 1 calc R U . . . H61C H 0.1876 0.8372 0.2571 0.060 Uiso 1 1 calc R U . . . C62 C 0.2346(7) 0.3821(13) 0.3155(6) 0.051(3) Uani 1 1 d . . . . . H62A H 0.2386 0.3528 0.3479 0.077 Uiso 1 1 calc R U . . . H62B H 0.2765 0.4034 0.3119 0.077 Uiso 1 1 calc R U . . . H62C H 0.2163 0.3226 0.2922 0.077 Uiso 1 1 calc R U . . . C63 C 0.0180(7) 0.5515(12) 0.2917(6) 0.046(3) Uani 1 1 d . . . . . H63A H 0.0081 0.5702 0.3220 0.069 Uiso 1 1 calc R U . . . H63B H 0.0072 0.4711 0.2835 0.069 Uiso 1 1 calc R U . . . H63C H -0.0067 0.6012 0.2664 0.069 Uiso 1 1 calc R U . . . C64 C 0.0314(7) 0.9834(12) 0.4274(5) 0.040(3) Uani 1 1 d . . . . . H64A H 0.0259 1.0656 0.4201 0.060 Uiso 1 1 calc R U . . . H64B H 0.0377 0.9715 0.4617 0.060 Uiso 1 1 calc R U . . . H64C H -0.0064 0.9417 0.4099 0.060 Uiso 1 1 calc R U . . . C65 C 0.1453(6) 0.9917(12) 0.4406(5) 0.046(3) Uani 1 1 d . . . . . H65A H 0.1505 0.9754 0.4746 0.070 Uiso 1 1 calc R U . . . H65B H 0.1442 1.0750 0.4356 0.070 Uiso 1 1 calc R U . . . H65C H 0.1809 0.9587 0.4303 0.070 Uiso 1 1 calc R U . . . C66 C 0.0332(7) 0.6951(12) 0.4292(5) 0.042(3) Uani 1 1 d . . . . . H66A H 0.0092 0.6233 0.4264 0.063 Uiso 1 1 calc R U . . . H66B H 0.0175 0.7489 0.4495 0.063 Uiso 1 1 calc R U . . . H66C H 0.0782 0.6794 0.4435 0.063 Uiso 1 1 calc R U . . . C67 C -0.0409(6) 0.7569(11) 0.3551(6) 0.041(3) Uani 1 1 d . . . . . H67A H -0.0625 0.8105 0.3716 0.062 Uiso 1 1 calc R U . . . H67B H -0.0617 0.6818 0.3525 0.062 Uiso 1 1 calc R U . . . H67C H -0.0427 0.7863 0.3231 0.062 Uiso 1 1 calc R U . . . C68 C 0.3189(7) 0.7455(11) 0.4421(6) 0.038(3) Uani 1 1 d . . . . . H68 H 0.3115 0.8256 0.4438 0.046 Uiso 1 1 calc R U . . . C69 C 0.3793(8) 0.7036(17) 0.4599(6) 0.056(4) Uani 1 1 d . . . . . H69 H 0.4135 0.7541 0.4729 0.067 Uiso 1 1 calc R U . . . C70 C 0.3891(8) 0.5874(17) 0.4586(6) 0.058(4) Uani 1 1 d . . . . . H70 H 0.4302 0.5567 0.4714 0.070 Uiso 1 1 calc R U . . . C71 C 0.3402(8) 0.5164(14) 0.4390(6) 0.055(4) Uani 1 1 d . . . . . H71 H 0.3465 0.4359 0.4377 0.066 Uiso 1 1 calc R U . . . C72 C 0.2807(7) 0.5639(13) 0.4208(5) 0.044(3) Uani 1 1 d . . . . . H72 H 0.2465 0.5142 0.4068 0.053 Uiso 1 1 calc R U . . . C35 C 0.160(2) 0.450(4) 0.495(2) 0.18(2) Uani 1 1 d . . . . . H35A H 0.1457 0.4131 0.5208 0.212 Uiso 1 1 calc R U . . . H35B H 0.1216 0.4726 0.4696 0.212 Uiso 1 1 calc R U . . . Cl1 Cl 0.2046(3) 0.5753(7) 0.5168(3) 0.0954(18) Uani 1 1 d . . . . . Cl2 Cl 0.2026(4) 0.3517(5) 0.4707(3) 0.1022(19) Uani 1 1 d . . . . . 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 0.0306(2) 0.0317(2) 0.0264(2) -0.00232(19) 0.00510(15) -0.00733(19) P1 0.0264(13) 0.0253(13) 0.0219(13) -0.0015(10) 0.0074(10) -0.0018(10) P2 0.0304(15) 0.0412(17) 0.0417(19) 0.0011(13) 0.0057(14) -0.0019(13) F1 0.049(6) 0.087(8) 0.142(13) 0.030(8) 0.007(7) -0.028(6) F2 0.051(5) 0.075(7) 0.091(8) 0.017(6) 0.016(5) -0.012(5) F3 0.055(6) 0.062(6) 0.106(9) 0.022(6) -0.006(6) 0.007(5) F4 0.125(12) 0.127(12) 0.071(8) -0.045(8) 0.028(8) 0.001(9) F5 0.060(6) 0.060(6) 0.085(8) 0.019(6) -0.013(6) 0.003(5) F6 0.091(8) 0.121(10) 0.053(6) -0.012(7) 0.029(6) 0.017(7) N1 0.032(5) 0.041(6) 0.034(6) -0.001(4) 0.017(5) 0.003(4) N2 0.037(5) 0.030(5) 0.025(5) 0.001(4) 0.009(4) -0.005(4) N3 0.034(5) 0.046(6) 0.026(5) -0.001(4) 0.005(4) -0.011(5) C1 0.020(4) 0.028(5) 0.024(5) 0.002(4) 0.003(4) 0.005(4) C2 0.018(4) 0.032(6) 0.029(6) 0.004(4) 0.004(4) 0.003(4) C3 0.029(5) 0.036(6) 0.031(6) -0.003(5) 0.005(5) -0.004(5) C4 0.034(6) 0.046(7) 0.030(6) 0.004(5) 0.004(5) 0.002(5) C5 0.038(6) 0.037(6) 0.022(6) 0.003(5) 0.004(5) 0.001(5) C6 0.020(5) 0.033(6) 0.025(6) -0.003(4) 0.005(4) 0.000(4) C7 0.036(6) 0.032(6) 0.026(6) -0.002(5) 0.009(5) -0.005(5) C8 0.033(6) 0.050(7) 0.029(6) 0.000(5) 0.003(5) -0.014(5) C9 0.049(8) 0.051(8) 0.032(7) -0.003(6) 0.010(6) -0.020(7) C10 0.082(11) 0.033(7) 0.030(7) 0.000(6) 0.007(7) -0.019(7) C11 0.067(10) 0.041(8) 0.028(7) -0.003(5) 0.006(7) 0.006(6) C12 0.051(7) 0.034(6) 0.020(6) -0.002(5) 0.009(5) 0.003(5) C13 0.026(6) 0.062(9) 0.063(10) 0.002(7) 0.011(6) -0.013(6) C14 0.103(13) 0.035(8) 0.056(9) 0.009(7) 0.007(9) -0.025(8) C15 0.037(7) 0.059(9) 0.043(8) 0.006(6) 0.016(6) 0.021(6) C16 0.031(6) 0.029(6) 0.023(5) 0.004(4) 0.003(4) 0.000(4) C17 0.030(6) 0.048(7) 0.029(6) 0.000(5) 0.013(5) 0.001(5) C18 0.037(6) 0.029(6) 0.040(7) -0.003(5) 0.012(5) -0.004(5) C19 0.037(6) 0.032(7) 0.038(7) 0.004(5) 0.011(5) -0.009(5) C20 0.053(7) 0.026(6) 0.036(7) 0.003(5) 0.018(6) 0.005(5) C21 0.037(6) 0.033(6) 0.030(6) 0.007(5) 0.010(5) 0.000(5) C22 0.043(7) 0.036(7) 0.049(8) -0.012(5) 0.025(6) -0.004(5) C23 0.053(7) 0.026(6) 0.055(8) -0.007(6) 0.015(6) -0.010(6) C24 0.042(7) 0.032(7) 0.067(10) 0.011(6) 0.016(7) 0.008(5) C25 0.027(6) 0.047(8) 0.047(8) 0.002(6) 0.010(6) 0.003(5) C26 0.066(9) 0.029(6) 0.035(7) -0.005(5) 0.025(6) -0.004(6) C27 0.058(8) 0.036(6) 0.029(6) -0.005(5) 0.022(6) -0.016(6) C28 0.041(7) 0.044(7) 0.034(7) 0.007(5) -0.008(5) -0.004(6) C29 0.055(8) 0.033(7) 0.048(8) -0.001(6) 0.006(6) -0.019(6) C30 0.060(10) 0.062(10) 0.037(8) 0.000(7) 0.010(8) -0.027(8) C31 0.050(9) 0.100(14) 0.036(8) 0.001(8) 0.009(7) -0.035(9) C32 0.038(7) 0.093(14) 0.035(8) 0.006(8) 0.007(6) -0.004(8) C33 0.027(6) 0.067(9) 0.027(7) 0.007(6) -0.001(5) 0.000(6) Au2 0.0275(2) 0.0310(2) 0.0262(2) 0.00097(17) 0.00357(15) 0.00350(17) P3 0.0263(13) 0.0267(13) 0.0200(13) -0.0009(10) 0.0055(10) 0.0000(10) P4 0.0366(16) 0.0428(17) 0.0328(17) -0.0036(13) 0.0079(13) -0.0046(13) N4 0.033(5) 0.032(5) 0.027(5) -0.002(4) 0.005(4) 0.002(4) N5 0.035(6) 0.032(6) 0.028(6) -0.002(4) 0.012(5) -0.005(4) N6 0.018(4) 0.038(6) 0.031(5) 0.001(4) -0.001(4) 0.006(4) F7 0.090(8) 0.049(6) 0.087(8) -0.010(6) -0.032(7) -0.013(5) F8 0.075(7) 0.074(7) 0.083(7) -0.030(6) 0.018(6) -0.028(6) F9 0.112(9) 0.069(7) 0.054(6) 0.015(5) 0.016(6) 0.032(6) F10 0.072(8) 0.154(14) 0.160(15) -0.083(13) 0.074(9) -0.022(8) F11 0.26(2) 0.057(7) 0.035(5) -0.002(5) 0.034(8) -0.031(9) F12 0.056(6) 0.084(7) 0.101(9) 0.004(6) 0.024(6) 0.017(5) C40 0.028(5) 0.025(5) 0.023(5) 0.000(4) 0.006(4) -0.002(4) C41 0.030(5) 0.031(6) 0.033(6) 0.007(5) 0.008(5) 0.007(4) C42 0.030(5) 0.034(6) 0.027(6) 0.005(5) 0.000(5) 0.003(5) C43 0.027(5) 0.054(8) 0.027(6) 0.009(5) 0.002(5) 0.006(5) C44 0.035(6) 0.036(6) 0.030(6) -0.006(5) 0.014(5) 0.002(5) C45 0.030(6) 0.023(5) 0.032(6) -0.004(4) 0.011(5) -0.004(4) C46 0.053(7) 0.028(6) 0.025(6) 0.005(5) 0.011(5) 0.008(5) C47 0.057(8) 0.026(6) 0.040(7) 0.002(5) 0.019(6) -0.006(5) C48 0.092(13) 0.017(6) 0.045(9) -0.001(5) 0.020(9) 0.001(6) C49 0.126(17) 0.026(7) 0.041(9) 0.002(6) 0.019(10) 0.020(9) C50 0.082(11) 0.054(10) 0.041(8) 0.009(7) 0.015(8) 0.044(10) C51 0.052(8) 0.044(7) 0.029(6) 0.010(5) 0.012(6) 0.025(6) C52 0.059(9) 0.045(8) 0.047(8) -0.013(6) 0.020(7) -0.018(6) C53 0.15(2) 0.048(10) 0.069(13) -0.012(9) 0.024(13) 0.027(12) C54 0.041(7) 0.072(10) 0.057(9) -0.005(8) 0.011(7) 0.017(7) C55 0.040(6) 0.030(6) 0.017(5) -0.001(4) 0.008(5) 0.000(5) C56 0.029(6) 0.026(6) 0.028(6) 0.002(4) 0.009(5) -0.001(4) C57 0.030(6) 0.045(7) 0.025(6) 0.002(5) 0.009(5) 0.004(5) C58 0.038(6) 0.036(6) 0.034(6) 0.004(5) 0.013(5) 0.008(5) C59 0.045(7) 0.029(6) 0.039(7) -0.001(5) 0.014(5) -0.004(5) C60 0.037(6) 0.036(7) 0.026(6) 0.000(5) 0.008(5) -0.005(5) C61 0.036(6) 0.039(7) 0.051(8) 0.003(6) 0.022(6) 0.002(5) C62 0.053(8) 0.041(7) 0.061(9) 0.002(6) 0.018(7) 0.009(6) C63 0.040(7) 0.036(7) 0.065(10) -0.010(6) 0.020(7) -0.012(6) C64 0.054(8) 0.036(7) 0.031(7) 0.002(5) 0.014(6) 0.002(6) C65 0.045(7) 0.040(7) 0.049(8) -0.009(6) 0.002(6) 0.000(6) C66 0.052(8) 0.038(7) 0.039(7) 0.001(5) 0.017(6) -0.012(6) C67 0.030(7) 0.043(7) 0.055(9) -0.003(6) 0.020(6) -0.005(5) C68 0.034(7) 0.040(8) 0.040(9) 0.001(5) 0.007(6) 0.000(5) C69 0.045(8) 0.069(10) 0.050(9) -0.008(8) 0.002(7) -0.002(7) C70 0.043(8) 0.079(11) 0.050(9) 0.015(8) 0.006(7) 0.027(8) C71 0.062(10) 0.050(8) 0.048(9) 0.005(7) 0.003(7) 0.026(8) C72 0.043(7) 0.046(8) 0.040(8) -0.004(6) 0.005(6) 0.007(6) C35 0.14(3) 0.14(3) 0.29(6) 0.06(4) 0.14(4) 0.01(3) Cl1 0.094(4) 0.112(5) 0.091(4) -0.001(3) 0.044(3) 0.011(3) Cl2 0.139(5) 0.072(3) 0.099(4) 0.032(3) 0.038(4) -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 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Au Au -4.4197 7.2980 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Cl Cl 0.3639 0.7018 '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 N3 Au1 P1 176.8(3) . . ? N2 P1 N1 106.8(6) . . ? N2 P1 C1 114.8(5) . . ? N1 P1 C1 102.6(6) . . ? N2 P1 Au1 107.8(4) . . ? N1 P1 Au1 111.8(4) . . ? C1 P1 Au1 112.7(3) . . ? F1 P2 F4 90.2(10) . . ? F1 P2 F6 89.0(9) . . ? F4 P2 F6 179.1(10) . . ? F1 P2 F2 177.8(9) . . ? F4 P2 F2 91.8(9) . . ? F6 P2 F2 89.0(8) . . ? F1 P2 F5 87.9(7) . . ? F4 P2 F5 90.6(9) . . ? F6 P2 F5 89.8(8) . . ? F2 P2 F5 91.4(6) . . ? F1 P2 F3 90.7(7) . . ? F4 P2 F3 90.1(9) . . ? F6 P2 F3 89.5(8) . . ? F2 P2 F3 90.0(6) . . ? F5 P2 F3 178.4(7) . . ? C26 N1 C25 112.8(11) . . ? C26 N1 P1 115.9(10) . . ? C25 N1 P1 125.6(9) . . ? C28 N2 C27 112.5(10) . . ? C28 N2 P1 123.3(9) . . ? C27 N2 P1 123.5(9) . . ? C33 N3 C29 119.7(12) . . ? C33 N3 Au1 121.3(10) . . ? C29 N3 Au1 118.9(10) . . ? C6 C1 C2 118.4(10) . . ? C6 C1 P1 117.1(8) . . ? C2 C1 P1 124.5(8) . . ? C3 C2 C1 119.7(11) . . ? C3 C2 C7 115.6(11) . . ? C1 C2 C7 124.4(10) . . ? C2 C3 C4 122.6(12) . . ? C2 C3 H3 118.7 . . ? C4 C3 H3 118.7 . . ? C5 C4 C3 118.1(12) . . ? C5 C4 H4 121.0 . . ? C3 C4 H4 121.0 . . ? C4 C5 C6 121.4(12) . . ? C4 C5 H5 119.3 . . ? C6 C5 H5 119.3 . . ? C5 C6 C1 119.5(11) . . ? C5 C6 C16 113.9(10) . . ? C1 C6 C16 126.2(10) . . ? C12 C7 C8 119.4(12) . . ? C12 C7 C2 120.2(11) . . ? C8 C7 C2 119.7(11) . . ? C7 C8 C9 117.9(13) . . ? C7 C8 C13 124.6(12) . . ? C9 C8 C13 117.5(12) . . ? C10 C9 C8 122.8(13) . . ? C10 C9 H9 118.6 . . ? C8 C9 H9 118.6 . . ? C9 C10 C11 117.2(13) . . ? C9 C10 C14 122.2(16) . . ? C11 C10 C14 120.6(16) . . ? C12 C11 C10 122.0(15) . . ? C12 C11 H11 119.0 . . ? C10 C11 H11 119.0 . . ? C11 C12 C7 120.3(14) . . ? C11 C12 C15 119.7(13) . . ? C7 C12 C15 120.0(12) . . ? 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 . . ? C10 C14 H14A 109.5 . . ? C10 C14 H14B 109.5 . . ? H14A C14 H14B 109.5 . . ? C10 C14 H14C 109.5 . . ? H14A C14 H14C 109.5 . . ? H14B C14 H14C 109.5 . . ? C12 C15 H15A 109.5 . . ? C12 C15 H15B 109.5 . . ? H15A C15 H15B 109.5 . . ? C12 C15 H15C 109.5 . . ? H15A C15 H15C 109.5 . . ? H15B C15 H15C 109.5 . . ? C21 C16 C17 118.9(11) . . ? C21 C16 C6 122.8(11) . . ? C17 C16 C6 117.6(11) . . ? C18 C17 C16 118.8(12) . . ? C18 C17 C22 119.6(11) . . ? C16 C17 C22 121.5(12) . . ? C17 C18 C19 122.2(12) . . ? C17 C18 H18 118.9 . . ? C19 C18 H18 118.9 . . ? C20 C19 C18 117.6(11) . . ? C20 C19 C23 121.7(12) . . ? C18 C19 C23 120.7(12) . . ? C19 C20 C21 122.7(12) . . ? C19 C20 H20 118.6 . . ? C21 C20 H20 118.6 . . ? C16 C21 C20 119.7(12) . . ? C16 C21 C24 120.1(12) . . ? C20 C21 C24 120.2(12) . . ? 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 H25A 109.5 . . ? N1 C25 H25B 109.5 . . ? H25A C25 H25B 109.5 . . ? N1 C25 H25C 109.5 . . ? H25A C25 H25C 109.5 . . ? H25B C25 H25C 109.5 . . ? N1 C26 H26A 109.5 . . ? N1 C26 H26B 109.5 . . ? H26A C26 H26B 109.5 . . ? N1 C26 H26C 109.5 . . ? H26A C26 H26C 109.5 . . ? H26B C26 H26C 109.5 . . ? N2 C27 H27A 109.5 . . ? N2 C27 H27B 109.5 . . ? H27A C27 H27B 109.5 . . ? N2 C27 H27C 109.5 . . ? H27A C27 H27C 109.5 . . ? H27B C27 H27C 109.5 . . ? N2 C28 H28A 109.5 . . ? N2 C28 H28B 109.5 . . ? H28A C28 H28B 109.5 . . ? N2 C28 H28C 109.5 . . ? H28A C28 H28C 109.5 . . ? H28B C28 H28C 109.5 . . ? N3 C29 C30 120.3(15) . . ? N3 C29 H29 119.9 . . ? C30 C29 H29 119.9 . . ? C31 C30 C29 120.5(17) . . ? C31 C30 H30 119.7 . . ? C29 C30 H30 119.7 . . ? C30 C31 C32 119.1(14) . . ? C30 C31 H31 120.4 . . ? C32 C31 H31 120.4 . . ? C31 C32 C33 119.7(16) . . ? C31 C32 H32 120.2 . . ? C33 C32 H32 120.2 . . ? N3 C33 C32 120.5(16) . . ? N3 C33 H33 119.7 . . ? C32 C33 H33 119.7 . . ? N6 Au2 P3 176.6(3) . . ? N4 P3 N5 108.1(5) . . ? N4 P3 C40 115.1(5) . . ? N5 P3 C40 100.9(5) . . ? N4 P3 Au2 106.4(4) . . ? N5 P3 Au2 112.6(4) . . ? C40 P3 Au2 113.7(4) . . ? F11 P4 F9 176.0(9) . . ? F11 P4 F10 94.5(11) . . ? F9 P4 F10 89.5(10) . . ? F11 P4 F7 90.0(7) . . ? F9 P4 F7 90.4(7) . . ? F10 P4 F7 88.5(8) . . ? F11 P4 F12 88.4(9) . . ? F9 P4 F12 87.6(7) . . ? F10 P4 F12 177.1(10) . . ? F7 P4 F12 91.6(8) . . ? F11 P4 F8 89.6(7) . . ? F9 P4 F8 90.1(7) . . ? F10 P4 F8 91.2(7) . . ? F7 P4 F8 179.5(8) . . ? F12 P4 F8 88.7(7) . . ? C64 N4 C65 112.6(10) . . ? C64 N4 P3 123.3(9) . . ? C65 N4 P3 123.2(9) . . ? C66 N5 C67 113.6(11) . . ? C66 N5 P3 115.2(9) . . ? C67 N5 P3 124.6(9) . . ? C72 N6 C68 117.8(11) . . ? C72 N6 Au2 123.4(9) . . ? C68 N6 Au2 118.6(9) . . ? C45 C40 C41 118.2(10) . . ? C45 C40 P3 117.2(8) . . ? C41 C40 P3 124.6(9) . . ? C42 C41 C40 119.4(11) . . ? C42 C41 C46 115.6(10) . . ? C40 C41 C46 124.9(11) . . ? C41 C42 C43 121.3(11) . . ? C41 C42 H42 119.3 . . ? C43 C42 H42 119.3 . . ? C44 C43 C42 119.8(11) . . ? C44 C43 H43 120.1 . . ? C42 C43 H43 120.1 . . ? C43 C44 C45 120.9(11) . . ? C43 C44 H44 119.6 . . ? C45 C44 H44 119.6 . . ? C44 C45 C40 120.1(11) . . ? C44 C45 C55 114.2(10) . . ? C40 C45 C55 125.6(10) . . ? C51 C46 C47 119.3(13) . . ? C51 C46 C41 122.3(12) . . ? C47 C46 C41 118.1(12) . . ? C46 C47 C48 119.0(14) . . ? C46 C47 C52 122.4(12) . . ? C48 C47 C52 118.6(14) . . ? C49 C48 C47 121.5(17) . . ? C49 C48 H48 119.2 . . ? C47 C48 H48 119.2 . . ? C50 C49 C48 119.2(15) . . ? C50 C49 C53 121(2) . . ? C48 C49 C53 120(2) . . ? C49 C50 C51 122.3(17) . . ? C49 C50 H50 118.9 . . ? C51 C50 H50 118.9 . . ? C46 C51 C50 118.6(16) . . ? C46 C51 C54 120.9(13) . . ? C50 C51 C54 120.5(15) . . ? C47 C52 H52A 109.5 . . ? C47 C52 H52B 109.5 . . ? H52A C52 H52B 109.5 . . ? C47 C52 H52C 109.5 . . ? H52A C52 H52C 109.5 . . ? H52B C52 H52C 109.5 . . ? C49 C53 H53A 109.5 . . ? C49 C53 H53B 109.5 . . ? H53A C53 H53B 109.5 . . ? C49 C53 H53C 109.5 . . ? H53A C53 H53C 109.5 . . ? H53B C53 H53C 109.5 . . ? C51 C54 H54A 109.5 . . ? C51 C54 H54B 109.5 . . ? H54A C54 H54B 109.5 . . ? C51 C54 H54C 109.5 . . ? H54A C54 H54C 109.5 . . ? H54B C54 H54C 109.5 . . ? C60 C55 C56 118.7(11) . . ? C60 C55 C45 122.4(11) . . ? C56 C55 C45 118.2(10) . . ? C57 C56 C55 119.6(10) . . ? C57 C56 C61 119.5(11) . . ? C55 C56 C61 120.9(10) . . ? C56 C57 C58 123.3(11) . . ? C56 C57 H57 118.3 . . ? C58 C57 H57 118.3 . . ? C59 C58 C57 116.2(11) . . ? C59 C58 C62 121.1(12) . . ? C57 C58 C62 122.7(12) . . ? C58 C59 C60 122.8(11) . . ? C58 C59 H59 118.6 . . ? C60 C59 H59 118.6 . . ? C55 C60 C59 119.4(12) . . ? C55 C60 C63 121.3(12) . . ? C59 C60 C63 119.3(11) . . ? C56 C61 H61A 109.5 . . ? C56 C61 H61B 109.5 . . ? H61A C61 H61B 109.5 . . ? C56 C61 H61C 109.5 . . ? H61A C61 H61C 109.5 . . ? H61B C61 H61C 109.5 . . ? C58 C62 H62A 109.5 . . ? C58 C62 H62B 109.5 . . ? H62A C62 H62B 109.5 . . ? C58 C62 H62C 109.5 . . ? H62A C62 H62C 109.5 . . ? H62B C62 H62C 109.5 . . ? C60 C63 H63A 109.5 . . ? C60 C63 H63B 109.5 . . ? H63A C63 H63B 109.5 . . ? C60 C63 H63C 109.5 . . ? H63A C63 H63C 109.5 . . ? H63B C63 H63C 109.5 . . ? N4 C64 H64A 109.5 . . ? N4 C64 H64B 109.5 . . ? H64A C64 H64B 109.5 . . ? N4 C64 H64C 109.5 . . ? H64A C64 H64C 109.5 . . ? H64B C64 H64C 109.5 . . ? N4 C65 H65A 109.5 . . ? N4 C65 H65B 109.5 . . ? H65A C65 H65B 109.5 . . ? N4 C65 H65C 109.5 . . ? H65A C65 H65C 109.5 . . ? H65B C65 H65C 109.5 . . ? N5 C66 H66A 109.5 . . ? N5 C66 H66B 109.5 . . ? H66A C66 H66B 109.5 . . ? N5 C66 H66C 109.5 . . ? H66A C66 H66C 109.5 . . ? H66B C66 H66C 109.5 . . ? N5 C67 H67A 109.5 . . ? N5 C67 H67B 109.5 . . ? H67A C67 H67B 109.5 . . ? N5 C67 H67C 109.5 . . ? H67A C67 H67C 109.5 . . ? H67B C67 H67C 109.5 . . ? N6 C68 C69 121.7(13) . . ? N6 C68 H68 119.2 . . ? C69 C68 H68 119.2 . . ? C70 C69 C68 118.7(15) . . ? C70 C69 H69 120.7 . . ? C68 C69 H69 120.7 . . ? C71 C70 C69 120.1(14) . . ? C71 C70 H70 120.0 . . ? C69 C70 H70 120.0 . . ? C70 C71 C72 118.5(15) . . ? C70 C71 H71 120.7 . . ? C72 C71 H71 120.7 . . ? N6 C72 C71 123.1(14) . . ? N6 C72 H72 118.4 . . ? C71 C72 H72 118.4 . . ? Cl2 C35 Cl1 112.5(19) . . ? Cl2 C35 H35A 109.1 . . ? Cl1 C35 H35A 109.1 . . ? Cl2 C35 H35B 109.1 . . ? Cl1 C35 H35B 109.1 . . ? H35A C35 H35B 107.8 . . ? 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 N3 2.097(10) . ? Au1 P1 2.247(3) . ? P1 N2 1.651(10) . ? P1 N1 1.666(11) . ? P1 C1 1.839(11) . ? P2 F1 1.570(10) . ? P2 F4 1.575(13) . ? P2 F6 1.578(12) . ? P2 F2 1.592(10) . ? P2 F5 1.593(10) . ? P2 F3 1.598(11) . ? N1 C26 1.456(19) . ? N1 C25 1.467(18) . ? N2 C28 1.467(16) . ? N2 C27 1.468(16) . ? N3 C33 1.324(19) . ? N3 C29 1.37(2) . ? C1 C6 1.410(16) . ? C1 C2 1.421(16) . ? C2 C3 1.375(18) . ? C2 C7 1.513(16) . ? C3 C4 1.388(18) . ? C3 H3 0.9500 . ? C4 C5 1.383(19) . ? C4 H4 0.9500 . ? C5 C6 1.408(17) . ? C5 H5 0.9500 . ? C6 C16 1.498(16) . ? C7 C12 1.402(18) . ? C7 C8 1.413(18) . ? C8 C9 1.42(2) . ? C8 C13 1.49(2) . ? C9 C10 1.39(2) . ? C9 H9 0.9500 . ? C10 C11 1.40(2) . ? C10 C14 1.499(19) . ? C11 C12 1.38(2) . ? C11 H11 0.9500 . ? C12 C15 1.50(2) . ? C13 H13A 0.9800 . ? C13 H13B 0.9800 . ? C13 H13C 0.9800 . ? C14 H14A 0.9800 . ? C14 H14B 0.9800 . ? C14 H14C 0.9800 . ? C15 H15A 0.9800 . ? C15 H15B 0.9800 . ? C15 H15C 0.9800 . ? C16 C21 1.402(18) . ? C16 C17 1.436(16) . ? C17 C18 1.405(19) . ? C17 C22 1.483(19) . ? C18 C19 1.405(19) . ? C18 H18 0.9500 . ? C19 C20 1.379(19) . ? C19 C23 1.509(17) . ? C20 C21 1.405(19) . ? C20 H20 0.9500 . ? C21 C24 1.492(18) . ? C22 H22A 0.9800 . ? C22 H22B 0.9800 . ? C22 H22C 0.9800 . ? C23 H23A 0.9800 . ? C23 H23B 0.9800 . ? C23 H23C 0.9800 . ? C24 H24A 0.9800 . ? C24 H24B 0.9800 . ? C24 H24C 0.9800 . ? C25 H25A 0.9800 . ? C25 H25B 0.9800 . ? C25 H25C 0.9800 . ? C26 H26A 0.9800 . ? C26 H26B 0.9800 . ? C26 H26C 0.9800 . ? C27 H27A 0.9800 . ? C27 H27B 0.9800 . ? C27 H27C 0.9800 . ? C28 H28A 0.9800 . ? C28 H28B 0.9800 . ? C28 H28C 0.9800 . ? C29 C30 1.39(2) . ? C29 H29 0.9500 . ? C30 C31 1.33(3) . ? C30 H30 0.9500 . ? C31 C32 1.39(3) . ? C31 H31 0.9500 . ? C32 C33 1.40(2) . ? C32 H32 0.9500 . ? C33 H33 0.9500 . ? Au2 N6 2.089(9) . ? Au2 P3 2.246(3) . ? P3 N4 1.652(10) . ? P3 N5 1.657(10) . ? P3 C40 1.848(11) . ? P4 F11 1.564(12) . ? P4 F9 1.565(11) . ? P4 F10 1.581(12) . ? P4 F7 1.582(10) . ? P4 F12 1.590(11) . ? P4 F8 1.592(10) . ? N4 C64 1.454(17) . ? N4 C65 1.457(16) . ? N5 C66 1.453(18) . ? N5 C67 1.468(18) . ? N6 C72 1.318(19) . ? N6 C68 1.368(18) . ? C40 C45 1.422(16) . ? C40 C41 1.428(16) . ? C41 C42 1.390(18) . ? C41 C46 1.501(17) . ? C42 C43 1.391(19) . ? C42 H42 0.9500 . ? C43 C44 1.381(18) . ? C43 H43 0.9500 . ? C44 C45 1.392(18) . ? C44 H44 0.9500 . ? C45 C55 1.502(17) . ? C46 C51 1.399(19) . ? C46 C47 1.40(2) . ? C47 C48 1.408(19) . ? C47 C52 1.51(2) . ? C48 C49 1.36(3) . ? C48 H48 0.9500 . ? C49 C50 1.36(3) . ? C49 C53 1.51(2) . ? C50 C51 1.40(2) . ? C50 H50 0.9500 . ? C51 C54 1.49(2) . ? C52 H52A 0.9800 . ? C52 H52B 0.9800 . ? C52 H52C 0.9800 . ? C53 H53A 0.9800 . ? C53 H53B 0.9800 . ? C53 H53C 0.9800 . ? C54 H54A 0.9800 . ? C54 H54B 0.9800 . ? C54 H54C 0.9800 . ? C55 C60 1.395(18) . ? C55 C56 1.402(17) . ? C56 C57 1.374(17) . ? C56 C61 1.540(17) . ? C57 C58 1.388(19) . ? C57 H57 0.9500 . ? C58 C59 1.382(18) . ? C58 C62 1.494(19) . ? C59 C60 1.395(19) . ? C59 H59 0.9500 . ? C60 C63 1.512(18) . ? C61 H61A 0.9800 . ? C61 H61B 0.9800 . ? C61 H61C 0.9800 . ? C62 H62A 0.9800 . ? C62 H62B 0.9800 . ? C62 H62C 0.9800 . ? C63 H63A 0.9800 . ? C63 H63B 0.9800 . ? C63 H63C 0.9800 . ? C64 H64A 0.9800 . ? C64 H64B 0.9800 . ? C64 H64C 0.9800 . ? C65 H65A 0.9800 . ? C65 H65B 0.9800 . ? C65 H65C 0.9800 . ? C66 H66A 0.9800 . ? C66 H66B 0.9800 . ? C66 H66C 0.9800 . ? C67 H67A 0.9800 . ? C67 H67B 0.9800 . ? C67 H67C 0.9800 . ? C68 C69 1.38(2) . ? C68 H68 0.9500 . ? C69 C70 1.37(3) . ? C69 H69 0.9500 . ? C70 C71 1.36(3) . ? C70 H70 0.9500 . ? C71 C72 1.39(2) . ? C71 H71 0.9500 . ? C72 H72 0.9500 . ? C35 Cl2 1.73(4) . ? C35 Cl1 1.79(5) . ? C35 H35A 0.9900 . ? C35 H35B 0.9900 . ? 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 C26 -63.1(10) . . . . ? C1 P1 N1 C26 175.7(9) . . . . ? Au1 P1 N1 C26 54.7(10) . . . . ? N2 P1 N1 C25 88.3(12) . . . . ? C1 P1 N1 C25 -32.9(12) . . . . ? Au1 P1 N1 C25 -154.0(10) . . . . ? N1 P1 N2 C28 141.1(10) . . . . ? C1 P1 N2 C28 -105.9(10) . . . . ? Au1 P1 N2 C28 20.7(11) . . . . ? N1 P1 N2 C27 -29.2(11) . . . . ? C1 P1 N2 C27 83.8(10) . . . . ? Au1 P1 N2 C27 -149.5(8) . . . . ? N2 P1 C1 C6 164.9(8) . . . . ? N1 P1 C1 C6 -79.6(9) . . . . ? Au1 P1 C1 C6 40.8(9) . . . . ? N2 P1 C1 C2 -17.5(10) . . . . ? N1 P1 C1 C2 98.0(9) . . . . ? Au1 P1 C1 C2 -141.6(8) . . . . ? C6 C1 C2 C3 4.4(15) . . . . ? P1 C1 C2 C3 -173.2(8) . . . . ? C6 C1 C2 C7 -169.3(10) . . . . ? P1 C1 C2 C7 13.1(15) . . . . ? C1 C2 C3 C4 -0.3(17) . . . . ? C7 C2 C3 C4 173.9(11) . . . . ? C2 C3 C4 C5 -5.2(19) . . . . ? C3 C4 C5 C6 6.5(19) . . . . ? C4 C5 C6 C1 -2.5(18) . . . . ? C4 C5 C6 C16 -176.2(11) . . . . ? C2 C1 C6 C5 -3.0(15) . . . . ? P1 C1 C6 C5 174.7(9) . . . . ? C2 C1 C6 C16 169.8(10) . . . . ? P1 C1 C6 C16 -12.5(14) . . . . ? C3 C2 C7 C12 -99.9(13) . . . . ? C1 C2 C7 C12 74.0(15) . . . . ? C3 C2 C7 C8 69.9(15) . . . . ? C1 C2 C7 C8 -116.2(13) . . . . ? C12 C7 C8 C9 -5.4(19) . . . . ? C2 C7 C8 C9 -175.3(12) . . . . ? C12 C7 C8 C13 176.0(13) . . . . ? C2 C7 C8 C13 6(2) . . . . ? C7 C8 C9 C10 0(2) . . . . ? C13 C8 C9 C10 178.4(14) . . . . ? C8 C9 C10 C11 4(2) . . . . ? C8 C9 C10 C14 -176.0(15) . . . . ? C9 C10 C11 C12 -2(2) . . . . ? C14 C10 C11 C12 177.9(14) . . . . ? C10 C11 C12 C7 -3(2) . . . . ? C10 C11 C12 C15 176.5(13) . . . . ? C8 C7 C12 C11 7.3(19) . . . . ? C2 C7 C12 C11 177.1(12) . . . . ? C8 C7 C12 C15 -172.6(13) . . . . ? C2 C7 C12 C15 -2.8(18) . . . . ? C5 C6 C16 C21 -85.1(14) . . . . ? C1 C6 C16 C21 101.8(14) . . . . ? C5 C6 C16 C17 85.1(13) . . . . ? C1 C6 C16 C17 -88.1(14) . . . . ? C21 C16 C17 C18 -2.9(17) . . . . ? C6 C16 C17 C18 -173.4(11) . . . . ? C21 C16 C17 C22 177.3(12) . . . . ? C6 C16 C17 C22 6.7(17) . . . . ? C16 C17 C18 C19 0.8(19) . . . . ? C22 C17 C18 C19 -179.4(13) . . . . ? C17 C18 C19 C20 1(2) . . . . ? C17 C18 C19 C23 -180.0(13) . . . . ? C18 C19 C20 C21 0(2) . . . . ? C23 C19 C20 C21 -179.4(13) . . . . ? C17 C16 C21 C20 3.5(17) . . . . ? C6 C16 C21 C20 173.5(11) . . . . ? C17 C16 C21 C24 -175.9(12) . . . . ? C6 C16 C21 C24 -5.9(18) . . . . ? C19 C20 C21 C16 -1.9(19) . . . . ? C19 C20 C21 C24 177.4(13) . . . . ? C33 N3 C29 C30 0(2) . . . . ? Au1 N3 C29 C30 178.6(12) . . . . ? N3 C29 C30 C31 4(3) . . . . ? C29 C30 C31 C32 -5(3) . . . . ? C30 C31 C32 C33 3(2) . . . . ? C29 N3 C33 C32 -2(2) . . . . ? Au1 N3 C33 C32 179.5(11) . . . . ? C31 C32 C33 N3 1(2) . . . . ? N5 P3 N4 C64 -27.7(11) . . . . ? C40 P3 N4 C64 84.2(11) . . . . ? Au2 P3 N4 C64 -148.9(9) . . . . ? N5 P3 N4 C65 140.3(11) . . . . ? C40 P3 N4 C65 -107.8(11) . . . . ? Au2 P3 N4 C65 19.1(11) . . . . ? N4 P3 N5 C66 -62.6(10) . . . . ? C40 P3 N5 C66 176.3(9) . . . . ? Au2 P3 N5 C66 54.7(10) . . . . ? N4 P3 N5 C67 87.1(11) . . . . ? C40 P3 N5 C67 -34.1(12) . . . . ? Au2 P3 N5 C67 -155.6(9) . . . . ? N4 P3 C40 C45 163.6(8) . . . . ? N5 P3 C40 C45 -80.2(9) . . . . ? Au2 P3 C40 C45 40.5(9) . . . . ? N4 P3 C40 C41 -16.6(11) . . . . ? N5 P3 C40 C41 99.5(10) . . . . ? Au2 P3 C40 C41 -139.7(9) . . . . ? C45 C40 C41 C42 6.8(16) . . . . ? P3 C40 C41 C42 -173.0(9) . . . . ? C45 C40 C41 C46 -169.8(11) . . . . ? P3 C40 C41 C46 10.4(17) . . . . ? C40 C41 C42 C43 -4.0(18) . . . . ? C46 C41 C42 C43 172.9(11) . . . . ? C41 C42 C43 C44 0.7(19) . . . . ? C42 C43 C44 C45 -0.4(18) . . . . ? C43 C44 C45 C40 3.4(17) . . . . ? C43 C44 C45 C55 -173.0(11) . . . . ? C41 C40 C45 C44 -6.5(16) . . . . ? P3 C40 C45 C44 173.3(9) . . . . ? C41 C40 C45 C55 169.4(11) . . . . ? P3 C40 C45 C55 -10.8(15) . . . . ? C42 C41 C46 C51 69.8(16) . . . . ? C40 C41 C46 C51 -113.5(14) . . . . ? C42 C41 C46 C47 -103.7(13) . . . . ? C40 C41 C46 C47 73.0(16) . . . . ? C51 C46 C47 C48 4.3(19) . . . . ? C41 C46 C47 C48 177.9(12) . . . . ? C51 C46 C47 C52 -173.7(13) . . . . ? C41 C46 C47 C52 -0.1(19) . . . . ? C46 C47 C48 C49 -2(2) . . . . ? C52 C47 C48 C49 175.9(15) . . . . ? C47 C48 C49 C50 -1(2) . . . . ? C47 C48 C49 C53 176.0(16) . . . . ? C48 C49 C50 C51 2(2) . . . . ? C53 C49 C50 C51 -174.8(16) . . . . ? C47 C46 C51 C50 -3.2(19) . . . . ? C41 C46 C51 C50 -176.6(12) . . . . ? C47 C46 C51 C54 176.0(13) . . . . ? C41 C46 C51 C54 2.6(19) . . . . ? C49 C50 C51 C46 0(2) . . . . ? C49 C50 C51 C54 -179.2(15) . . . . ? C44 C45 C55 C60 -83.8(14) . . . . ? C40 C45 C55 C60 100.0(14) . . . . ? C44 C45 C55 C56 86.5(13) . . . . ? C40 C45 C55 C56 -89.6(14) . . . . ? C60 C55 C56 C57 -2.1(17) . . . . ? C45 C55 C56 C57 -172.8(11) . . . . ? C60 C55 C56 C61 177.0(11) . . . . ? C45 C55 C56 C61 6.4(16) . . . . ? C55 C56 C57 C58 0.1(18) . . . . ? C61 C56 C57 C58 -179.1(12) . . . . ? C56 C57 C58 C59 0.9(18) . . . . ? C56 C57 C58 C62 -179.1(13) . . . . ? C57 C58 C59 C60 0.2(19) . . . . ? C62 C58 C59 C60 -179.8(13) . . . . ? C56 C55 C60 C59 3.1(17) . . . . ? C45 C55 C60 C59 173.4(11) . . . . ? C56 C55 C60 C63 -176.7(12) . . . . ? C45 C55 C60 C63 -6.4(18) . . . . ? C58 C59 C60 C55 -2.3(19) . . . . ? C58 C59 C60 C63 177.6(12) . . . . ? C72 N6 C68 C69 1(2) . . . . ? Au2 N6 C68 C69 177.5(13) . . . . ? N6 C68 C69 C70 -2(3) . . . . ? C68 C69 C70 C71 2(3) . . . . ? C69 C70 C71 C72 0(3) . . . . ? C68 N6 C72 C71 0(2) . . . . ? Au2 N6 C72 C71 -176.1(12) . . . . ? C70 C71 C72 N6 0(3) . . . . ?