#------------------------------------------------------------------------------ #$Date: 2016-07-01 13:47:16 +0300 (Fri, 01 Jul 2016) $ #$Revision: 184111 $ #$URL: file:///home/coder/svn-repositories/cod/cif/7/11/90/7119071.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_7119071 loop_ _publ_author_name 'Alexander Hinz' 'Axel Schulz' 'Alexander Villinger' _publ_section_title ; On the behaviour of biradicaloid [P(mu-NTer)]2 towards Lewis acids and bases ; _journal_name_full Chem.Commun. _journal_page_first 6328 _journal_volume 52 _journal_year 2016 _chemical_formula_moiety '0.44(C48 H50 Au2 Cl2 N2 P2), 0.56(C48 H50 Au Cl N2 P2), 0.5(C6 H6)' _chemical_formula_sum 'C51 H53 Au1.44 Cl1.44 N2 P2' _chemical_formula_weight 1090.92 _chemical_name_systematic ; ? ; _space_group_crystal_system triclinic _space_group_IT_number 2 _space_group_name_Hall '-P 1' _space_group_name_H-M_alt 'P -1' _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _atom_sites_solution_hydrogens geom _audit_creation_method SHELXL-2013 _audit_update_record ; 2016-03-03 deposited with the CCDC. 2016-04-07 downloaded from the CCDC. ; _cell_angle_alpha 94.113(3) _cell_angle_beta 94.288(3) _cell_angle_gamma 114.879(3) _cell_formula_units_Z 2 _cell_length_a 11.2430(7) _cell_length_b 12.0524(7) _cell_length_c 18.7795(11) _cell_measurement_reflns_used 6476 _cell_measurement_temperature 173(2) _cell_measurement_theta_max 21.77 _cell_measurement_theta_min 2.28 _cell_volume 2287.1(2) _computing_cell_refinement 'Bruker Apex V7.51A' _computing_data_collection 'Bruker Apex V7.51A' _computing_data_reduction 'Bruker SAINT' _computing_molecular_graphics 'ORTEP-3v2.01 (Farrugia, 1997)' _computing_publication_material SHELXL-2013 _computing_structure_refinement 'SHELXL-2013 (Sheldrick, 2013)' _computing_structure_solution 'SHELXS-2013 (Sheldrick, 2013)' _diffrn_ambient_temperature 173(2) _diffrn_measured_fraction_theta_full 0.996 _diffrn_measured_fraction_theta_max 0.993 _diffrn_measurement_device_type 'Bruker Apex Kappa II-CCD-diffractometer' _diffrn_measurement_method 'phi and omega scans' _diffrn_radiation_monochromator graphite _diffrn_radiation_source 'sealed tube' _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0649 _diffrn_reflns_av_unetI/netI 0.0672 _diffrn_reflns_Laue_measured_fraction_full 0.996 _diffrn_reflns_Laue_measured_fraction_max 0.993 _diffrn_reflns_limit_h_max 10 _diffrn_reflns_limit_h_min -14 _diffrn_reflns_limit_k_max 15 _diffrn_reflns_limit_k_min -15 _diffrn_reflns_limit_l_max 24 _diffrn_reflns_limit_l_min -23 _diffrn_reflns_number 45356 _diffrn_reflns_point_group_measured_fraction_full 0.996 _diffrn_reflns_point_group_measured_fraction_max 0.993 _diffrn_reflns_theta_full 25.242 _diffrn_reflns_theta_max 27.500 _diffrn_reflns_theta_min 1.094 _exptl_absorpt_coefficient_mu 4.816 _exptl_absorpt_correction_T_max 0.7460 _exptl_absorpt_correction_T_min 0.6198 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details '(SADABS; Sheldrick, 2004)' _exptl_crystal_colour yellow _exptl_crystal_density_diffrn 1.584 _exptl_crystal_description rod _exptl_crystal_F_000 1083 _exptl_crystal_size_max 0.310 _exptl_crystal_size_mid 0.060 _exptl_crystal_size_min 0.040 _refine_diff_density_max 1.135 _refine_diff_density_min -1.108 _refine_diff_density_rms 0.131 _refine_ls_extinction_coef . _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.095 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 530 _refine_ls_number_reflns 10457 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.095 _refine_ls_R_factor_all 0.0765 _refine_ls_R_factor_gt 0.0498 _refine_ls_shift/su_max 0.001 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+10.3427P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0861 _refine_ls_wR_factor_ref 0.0932 _reflns_Friedel_coverage 0.000 _reflns_Friedel_fraction_full . _reflns_Friedel_fraction_max . _reflns_number_gt 7898 _reflns_number_total 10457 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file c6cc01935h2.cif _cod_data_source_block AH172A _cod_database_code 7119071 _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 0.317 _shelx_estimated_absorpt_t_max 0.831 _shelxl_version_number 2013-4 _shelx_res_file ; TITL a1 in P-1 CELL 0.71073 11.2430 12.0524 18.7795 94.113 94.288 114.879 ZERR 2.00 0.0007 0.0007 0.0011 0.003 0.003 0.003 LATT 1 SFAC C N P CL AU H UNIT 102 4 4 2.883 2.883 106 LIST 4 TEMP -99.960 SIZE 0.040 0.060 0.310 OMIT -3 55 OMIT -1 -2 2 OMIT -1 -1 1 OMIT 2 3 3 OMIT 2 -2 1 OMIT 3 3 2 OMIT 2 -2 2 OMIT 0 4 6 OMIT 2 4 4 OMIT 2 5 3 OMIT -3 4 2 ACTA L.S. 8 FMAP 2 PLAN 40 HTAB BOND $H CONF EQIV $1 1-x, -y, -z FREE C100 C100_$1 FREE C100 C101_$1 FREE C100 C102_$1 FREE C100 C103_$1 FREE C100 C104_$1 FREE C100 C105_$1 FREE C101 C100_$1 FREE C101 C101_$1 FREE C101 C102_$1 FREE C101 C103_$1 FREE C101 C104_$1 FREE C101 C105_$1 FREE C102 C100_$1 FREE C102 C101_$1 FREE C102 C102_$1 FREE C102 C103_$1 FREE C102 C104_$1 FREE C102 C105_$1 FREE C103 C100_$1 FREE C103 C101_$1 FREE C103 C102_$1 FREE C103 C103_$1 FREE C103 C104_$1 FREE C103 C105_$1 FREE C104 C100_$1 FREE C104 C101_$1 FREE C104 C102_$1 FREE C104 C103_$1 FREE C104 C104_$1 FREE C104 C105_$1 FREE C105 C100_$1 FREE C105 C101_$1 FREE C105 C102_$1 FREE C105 C103_$1 FREE C105 C104_$1 FREE C105 C105_$1 ACTA WGHT 0.000000 10.342700 FVAR 0.07661 0.44129 AU1 5 0.297883 0.248078 0.284241 11.00000 0.02742 0.02728 = 0.04880 0.01334 0.01293 0.01368 AU2 5 0.065363 0.265448 0.136940 21.00000 0.05099 0.03023 = 0.03432 0.00147 0.00238 0.01716 CL2 4 -0.103728 0.169804 0.047292 21.00000 0.11188 0.05299 = 0.05926 -0.01685 -0.03565 0.02989 CL1 4 0.392472 0.132678 0.336700 11.00000 0.03422 0.04536 = 0.06916 0.02566 0.01280 0.02259 P1 3 0.212012 0.355864 0.225337 11.00000 0.02769 0.02545 = 0.04704 0.00637 0.00876 0.01198 P2 3 0.259892 0.573038 0.286606 11.00000 0.02401 0.02732 = 0.05692 -0.00115 0.01247 0.00785 N1 2 0.143382 0.431556 0.282591 11.00000 0.02767 0.02760 = 0.03200 0.00837 0.01139 0.01287 N2 2 0.336355 0.510247 0.236743 11.00000 0.02720 0.02419 = 0.04251 0.00863 0.01057 0.01206 C1 1 -0.194119 0.415931 0.276111 11.00000 0.02633 0.05910 = 0.07809 0.03202 0.01218 0.02077 AFIX 43 H1 6 -0.241670 0.459785 0.259198 11.00000 -1.20000 AFIX 0 C2 1 0.368679 0.830968 0.508067 11.00000 0.07666 0.06687 = 0.04117 -0.00630 -0.00545 0.04791 AFIX 137 H2A 6 0.354918 0.903190 0.496884 11.00000 -1.50000 H2B 6 0.429042 0.851937 0.552463 11.00000 -1.50000 H2C 6 0.283905 0.763703 0.514395 11.00000 -1.50000 AFIX 0 C3 1 0.427299 0.791157 0.447347 11.00000 0.04873 0.04297 = 0.04328 -0.00716 -0.01105 0.02440 C4 1 0.448654 0.850761 0.386171 11.00000 0.03629 0.02533 = 0.06073 -0.00604 -0.01837 0.01412 AFIX 43 H4 6 0.428945 0.919753 0.383473 11.00000 -1.20000 AFIX 0 C5 1 0.498034 0.812657 0.328642 11.00000 0.02784 0.02422 = 0.05288 0.00740 -0.00437 0.00705 C6 1 0.526687 0.710875 0.332406 11.00000 0.02401 0.02075 = 0.05184 0.00396 -0.00530 0.00498 C7 1 0.565741 0.658738 0.268833 11.00000 0.02459 0.02800 = 0.06121 0.01517 0.01080 0.01225 C8 1 0.697150 0.705373 0.254800 11.00000 0.02271 0.03370 = 0.07738 0.01829 0.00678 0.00736 AFIX 43 H8 6 0.763007 0.770094 0.287039 11.00000 -1.20000 AFIX 0 C9 1 0.733010 0.659355 0.195179 11.00000 0.03083 0.04659 = 0.09750 0.04001 0.03451 0.01996 AFIX 43 H9 6 0.822716 0.692650 0.186079 11.00000 -1.20000 AFIX 0 C10 1 0.504465 0.512629 0.159538 11.00000 0.03590 0.03257 = 0.05405 0.02061 0.01982 0.01952 C11 1 0.406365 0.414944 0.107126 11.00000 0.05118 0.04898 = 0.04035 0.02087 0.02677 0.03064 C12 1 0.404513 0.295971 0.099725 11.00000 0.05114 0.05063 = 0.04373 0.02403 0.03177 0.03068 C13 1 0.223256 0.229676 0.002065 11.00000 0.08717 0.05404 = 0.04856 0.02021 0.01399 0.02016 C14 1 0.229002 0.347562 0.010134 11.00000 0.07750 0.06302 = 0.04412 0.02971 0.01050 0.03282 AFIX 43 H14 6 0.168985 0.365129 -0.020091 11.00000 -1.20000 AFIX 0 C15 1 0.319466 0.441043 0.060882 11.00000 0.05927 0.05295 = 0.04074 0.01970 0.02230 0.03162 C16 1 0.326141 0.567823 0.064321 11.00000 0.07957 0.06226 = 0.06019 0.03147 0.01858 0.04738 AFIX 137 H16A 6 0.307417 0.590785 0.111884 11.00000 -1.50000 H16B 6 0.260750 0.569609 0.027422 11.00000 -1.50000 H16C 6 0.414634 0.626216 0.055912 11.00000 -1.50000 AFIX 0 C17 1 0.501128 0.266472 0.144573 11.00000 0.06496 0.04287 = 0.06014 0.02177 0.03118 0.03515 AFIX 137 H17A 6 0.465987 0.177185 0.145496 11.00000 -1.50000 H17B 6 0.515498 0.306868 0.193670 11.00000 -1.50000 H17C 6 0.585065 0.296075 0.123875 11.00000 -1.50000 AFIX 0 C18 1 0.469881 0.560556 0.221312 11.00000 0.02478 0.02530 = 0.05155 0.01787 0.01655 0.01194 C20 1 0.510960 0.875830 0.260681 11.00000 0.04361 0.02905 = 0.07656 0.01473 0.01064 0.01577 AFIX 137 H20A 6 0.596295 0.891138 0.243772 11.00000 -1.50000 H20B 6 0.505339 0.954258 0.270906 11.00000 -1.50000 H20C 6 0.439592 0.822883 0.223485 11.00000 -1.50000 AFIX 0 C22 1 -0.259694 0.309548 0.306341 11.00000 0.02327 0.06109 = 0.09667 0.04124 0.02556 0.01606 AFIX 43 H22 6 -0.351960 0.278725 0.308957 11.00000 -1.20000 AFIX 0 C23 1 -0.077028 0.047059 0.269576 11.00000 0.06027 0.02801 = 0.07055 0.00245 -0.00672 0.00488 AFIX 137 H23A 6 -0.170953 0.024373 0.272433 11.00000 -1.50000 H23B 6 -0.064522 -0.027124 0.256295 11.00000 -1.50000 H23C 6 -0.045910 0.103940 0.233191 11.00000 -1.50000 AFIX 0 C25 1 -0.044754 0.471028 0.113936 11.00000 0.07419 0.04945 = 0.03733 0.00413 -0.00714 0.00546 AFIX 137 H25A 6 -0.029411 0.404924 0.134311 11.00000 -1.50000 H25B 6 -0.005879 0.486394 0.068598 11.00000 -1.50000 H25C 6 -0.139908 0.446600 0.105001 11.00000 -1.50000 AFIX 0 C26 1 0.016765 0.583985 0.164876 11.00000 0.02781 0.03412 = 0.03791 0.00897 -0.00290 0.00853 C27 1 0.007635 0.580521 0.239722 11.00000 0.02398 0.03631 = 0.03835 0.01373 0.00495 0.01574 C28 1 0.060931 0.690361 0.286015 11.00000 0.03507 0.03964 = 0.04197 0.01697 0.01224 0.02196 C29 1 0.126258 0.802778 0.258802 11.00000 0.03552 0.03847 = 0.04210 0.00297 0.00419 0.02061 AFIX 43 H29 6 0.163452 0.876711 0.290823 11.00000 -1.20000 AFIX 0 C30 1 0.137899 0.808569 0.185793 11.00000 0.03061 0.03671 = 0.05275 0.01730 0.01028 0.01394 C32 1 0.081709 0.699947 0.140914 11.00000 0.03774 0.05171 = 0.03951 0.01940 0.01000 0.02130 AFIX 43 H32 6 0.087144 0.703579 0.090831 11.00000 -1.20000 AFIX 0 C33 1 -0.060493 0.461143 0.269574 11.00000 0.02687 0.04128 = 0.03795 0.01925 0.00751 0.01252 C34 1 0.008057 0.394750 0.294222 11.00000 0.02035 0.02765 = 0.03182 0.00890 0.00664 0.00543 C35 1 -0.055694 0.288785 0.329140 11.00000 0.02822 0.03376 = 0.04571 0.01354 0.01071 0.01082 C36 1 -0.189658 0.247811 0.332948 11.00000 0.02740 0.03960 = 0.06567 0.02553 0.01590 0.00893 AFIX 43 H36 6 -0.235020 0.174865 0.354552 11.00000 -1.20000 AFIX 0 C37 1 0.015648 0.226504 0.367168 11.00000 0.02408 0.03302 = 0.03736 0.01457 0.01490 0.01046 C38 1 0.092274 0.284036 0.434097 11.00000 0.03325 0.03662 = 0.03599 0.01158 0.01307 0.01392 C39 1 0.110444 0.409909 0.464069 11.00000 0.07022 0.05027 = 0.04494 0.01201 0.01498 0.03178 AFIX 137 H39A 6 0.151496 0.427780 0.513972 11.00000 -1.50000 H39B 6 0.024340 0.412520 0.462423 11.00000 -1.50000 H39C 6 0.167341 0.471488 0.435352 11.00000 -1.50000 AFIX 0 C40 1 0.148478 0.220511 0.472784 11.00000 0.03815 0.04745 = 0.04343 0.01779 0.01017 0.01663 AFIX 43 H40 6 0.199874 0.259268 0.517541 11.00000 -1.20000 AFIX 0 C41 1 0.132920 0.103453 0.449034 11.00000 0.03060 0.04554 = 0.05836 0.02944 0.02152 0.01789 C42 1 0.196610 0.038526 0.490525 11.00000 0.04354 0.05622 = 0.08213 0.03272 0.01231 0.02265 AFIX 137 H42A 6 0.226797 0.080068 0.539635 11.00000 -1.50000 H42B 6 0.272273 0.039553 0.467356 11.00000 -1.50000 H42C 6 0.132766 -0.046866 0.491951 11.00000 -1.50000 AFIX 0 C43 1 0.058162 0.050879 0.383956 11.00000 0.03437 0.03409 = 0.06222 0.01495 0.01947 0.01386 AFIX 43 H43 6 0.045308 -0.029980 0.366958 11.00000 -1.20000 AFIX 0 C44 1 0.000374 0.108592 0.341603 11.00000 0.03359 0.02517 = 0.05032 0.00964 0.01279 0.00812 C45 1 0.510039 0.651299 0.395340 11.00000 0.04566 0.03310 = 0.04486 -0.00433 -0.01153 0.02225 C46 1 0.460274 0.692542 0.451839 11.00000 0.05284 0.03759 = 0.04065 0.00252 -0.00695 0.01965 AFIX 43 H46 6 0.448550 0.652656 0.494325 11.00000 -1.20000 AFIX 0 C48 1 0.312819 0.206156 0.046879 11.00000 0.08441 0.04345 = 0.04060 0.01160 0.01806 0.02803 AFIX 43 H48 6 0.311699 0.126734 0.041443 11.00000 -1.20000 AFIX 0 C49 1 0.125415 0.130419 -0.054485 11.00000 0.14634 0.05841 = 0.06918 -0.00056 -0.02655 0.02062 AFIX 137 H49A 6 0.128596 0.163623 -0.100798 11.00000 -1.50000 H49B 6 0.036222 0.103150 -0.040255 11.00000 -1.50000 H49C 6 0.148269 0.060412 -0.058907 11.00000 -1.50000 AFIX 0 C50 1 0.637014 0.563702 0.148275 11.00000 0.04494 0.05387 = 0.07801 0.03638 0.03895 0.03031 AFIX 43 H50 6 0.662686 0.532259 0.107299 11.00000 -1.20000 AFIX 0 C51 1 0.210330 0.931957 0.157578 11.00000 0.05612 0.05783 = 0.06127 0.02447 0.00879 0.01693 AFIX 137 H51A 6 0.300158 0.973573 0.182529 11.00000 -1.50000 H51B 6 0.163264 0.983179 0.166152 11.00000 -1.50000 H51C 6 0.214229 0.918610 0.105876 11.00000 -1.50000 AFIX 0 C52 1 0.052010 0.690002 0.365130 11.00000 0.07356 0.04997 = 0.04336 0.01013 0.01931 0.03236 AFIX 137 H52A 6 0.117487 0.768574 0.390382 11.00000 -1.50000 H52B 6 0.069322 0.622549 0.382026 11.00000 -1.50000 H52C 6 -0.036622 0.678648 0.374782 11.00000 -1.50000 REM ##### REM ##### REM ##### REM ##### AFIX 0 C54 1 0.538809 0.540024 0.400581 11.00000 0.05885 0.03708 = 0.05451 0.01096 -0.00012 0.02623 AFIX 137 H54A 6 0.462191 0.465981 0.378191 11.00000 -1.50000 H54B 6 0.557068 0.531545 0.451250 11.00000 -1.50000 H54C 6 0.615792 0.550517 0.375694 11.00000 -1.50000 AFIX 66 C100 1 0.528744 -0.008230 0.032954 10.50000 0.11511 AFIX 43 H100 6 0.595269 0.010095 0.072035 10.50000 -1.20000 AFIX 65 C101 1 0.411716 -0.114743 0.028241 10.50000 0.11315 AFIX 43 H101 6 0.398259 -0.169217 0.064100 10.50000 -1.20000 AFIX 65 C102 1 0.314379 -0.141554 -0.028940 10.50000 0.09826 AFIX 43 H102 6 0.234396 -0.214352 -0.032161 10.50000 -1.20000 AFIX 65 C103 1 0.334068 -0.061852 -0.081407 10.50000 0.13273 AFIX 43 H103 6 0.267542 -0.080176 -0.120487 10.50000 -1.20000 AFIX 65 C104 1 0.451095 0.044662 -0.076695 10.50000 0.10618 AFIX 43 H104 6 0.464551 0.099135 -0.112554 10.50000 -1.20000 AFIX 65 C105 1 0.548433 0.071475 -0.019515 10.50000 0.07765 AFIX 43 H105 6 0.628416 0.144272 -0.016294 10.50000 -1.20000 AFIX 0 HKLF 4 REM a1 in P-1 REM R1 = 0.0498 for 7898 Fo > 4sig(Fo) and 0.0765 for all 10457 data REM 530 parameters refined using 0 restraints END WGHT 0.0000 10.3431 REM No hydrogen bonds found for HTAB generation REM Highest difference peak 1.135, deepest hole -1.108, 1-sigma level 0.131 Q1 1 0.5059 0.0674 -0.0536 11.00000 0.05 1.13 Q2 1 0.5000 0.0000 0.0000 10.50000 0.05 0.98 Q3 1 0.3057 0.1832 0.3397 11.00000 0.05 0.84 Q4 1 0.2820 -0.1183 -0.0792 11.00000 0.05 0.73 Q5 1 0.1389 0.2940 0.1325 11.00000 0.05 0.72 Q6 1 0.1270 0.3576 0.1375 11.00000 0.05 0.69 Q7 1 0.6345 0.0050 0.1024 11.00000 0.05 0.67 Q8 1 -0.0462 0.2733 0.1269 11.00000 0.05 0.63 Q9 1 0.4799 0.7631 0.5455 11.00000 0.05 0.60 Q10 1 -0.0167 0.1702 0.0689 11.00000 0.05 0.59 Q11 1 0.0371 0.2936 0.1273 11.00000 0.05 0.59 Q12 1 0.1001 0.6982 0.0064 11.00000 0.05 0.58 Q13 1 -0.0246 0.1981 0.0335 11.00000 0.05 0.55 Q14 1 0.1575 0.6827 0.3793 11.00000 0.05 0.53 Q15 1 0.2313 0.5360 0.3522 11.00000 0.05 0.53 Q16 1 0.1334 0.1657 0.1877 11.00000 0.05 0.52 Q17 1 0.3972 0.3628 0.3477 11.00000 0.05 0.52 Q18 1 0.2027 0.2726 0.2766 11.00000 0.05 0.51 Q19 1 0.2583 0.1793 0.2800 11.00000 0.05 0.50 Q20 1 -0.1201 0.4508 0.0575 11.00000 0.05 0.50 Q21 1 0.3375 0.2708 0.3090 11.00000 0.05 0.50 Q22 1 0.3035 0.1307 0.2904 11.00000 0.05 0.50 Q23 1 0.2432 0.3085 0.2652 11.00000 0.05 0.49 Q24 1 0.3813 0.2963 0.3593 11.00000 0.05 0.49 Q25 1 -0.0043 0.1384 0.1202 11.00000 0.05 0.49 Q26 1 0.2131 0.3046 0.1871 11.00000 0.05 0.48 Q27 1 0.1252 0.2661 0.2017 11.00000 0.05 0.48 Q28 1 0.4388 0.2796 0.3396 11.00000 0.05 0.48 Q29 1 0.0500 0.1806 0.1836 11.00000 0.05 0.47 Q30 1 0.4193 0.3377 0.3887 11.00000 0.05 0.47 Q31 1 0.4869 0.2688 0.3899 11.00000 0.05 0.47 Q32 1 0.3961 0.8650 0.2482 11.00000 0.05 0.47 Q33 1 0.4227 0.0690 0.3524 11.00000 0.05 0.45 Q34 1 -0.0593 0.3341 0.4388 11.00000 0.05 0.45 Q35 1 -0.0818 0.0330 0.1913 11.00000 0.05 0.45 Q36 1 0.0801 0.3418 0.0809 11.00000 0.05 0.45 Q37 1 0.0643 0.0644 0.4590 11.00000 0.05 0.45 Q38 1 0.1418 0.1321 0.0706 11.00000 0.05 0.44 Q39 1 0.4819 0.5669 0.4110 11.00000 0.05 0.44 Q40 1 0.1208 0.1004 0.4035 11.00000 0.05 0.44 ; _shelx_res_checksum 73500 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, -y, -z' 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 0.29788(2) 0.24808(2) 0.28424(2) 0.03287(8) Uani 1 1 d . . . . . Au2 Au 0.06536(6) 0.26545(5) 0.13694(3) 0.0389(2) Uani 0.4413(11) 1 d . . P . . Cl2 Cl -0.1037(6) 0.1698(4) 0.0473(3) 0.0804(17) Uani 0.4413(11) 1 d . . P . . Cl1 Cl 0.39247(16) 0.13268(15) 0.33670(10) 0.0463(5) Uani 1 1 d . . . . . P1 P 0.21201(15) 0.35586(14) 0.22534(10) 0.0328(4) Uani 1 1 d . . . . . P2 P 0.25989(15) 0.57304(15) 0.28661(10) 0.0371(4) Uani 1 1 d . . . . . N1 N 0.1434(4) 0.4316(4) 0.2826(3) 0.0280(11) Uani 1 1 d . . . . . N2 N 0.3364(5) 0.5102(4) 0.2367(3) 0.0303(12) Uani 1 1 d . . . . . C1 C -0.1941(6) 0.4159(7) 0.2761(4) 0.052(2) Uani 1 1 d . . . . . H1 H -0.2417 0.4598 0.2592 0.062 Uiso 1 1 calc R U . . . C2 C 0.3687(8) 0.8310(7) 0.5081(4) 0.057(2) Uani 1 1 d . . . . . H2A H 0.3549 0.9032 0.4969 0.085 Uiso 1 1 calc R U . . . H2B H 0.4290 0.8519 0.5525 0.085 Uiso 1 1 calc R U . . . H2C H 0.2839 0.7637 0.5144 0.085 Uiso 1 1 calc R U . . . C3 C 0.4273(7) 0.7912(6) 0.4473(4) 0.0449(17) Uani 1 1 d . . . . . C4 C 0.4487(6) 0.8508(6) 0.3862(4) 0.0424(17) Uani 1 1 d . . . . . H4 H 0.4289 0.9198 0.3835 0.051 Uiso 1 1 calc R U . . . C5 C 0.4980(6) 0.8127(5) 0.3286(4) 0.0367(15) Uani 1 1 d . . . . . C6 C 0.5267(6) 0.7109(5) 0.3324(4) 0.0343(15) Uani 1 1 d . . . . . C7 C 0.5657(6) 0.6587(5) 0.2688(4) 0.0367(16) Uani 1 1 d . . . . . C8 C 0.6972(6) 0.7054(6) 0.2548(4) 0.0455(18) Uani 1 1 d . . . . . H8 H 0.7630 0.7701 0.2870 0.055 Uiso 1 1 calc R U . . . C9 C 0.7330(7) 0.6594(7) 0.1952(5) 0.054(2) Uani 1 1 d . . . . . H9 H 0.8227 0.6926 0.1861 0.065 Uiso 1 1 calc R U . . . C10 C 0.5045(6) 0.5126(6) 0.1595(4) 0.0375(16) Uani 1 1 d . . . . . C11 C 0.4064(7) 0.4149(6) 0.1071(4) 0.0416(17) Uani 1 1 d . . . . . C12 C 0.4045(7) 0.2960(6) 0.0997(4) 0.0430(18) Uani 1 1 d . . . . . C13 C 0.2233(9) 0.2297(8) 0.0021(5) 0.066(2) Uani 1 1 d . . . . . C14 C 0.2290(8) 0.3476(8) 0.0101(4) 0.059(2) Uani 1 1 d . . . . . H14 H 0.1690 0.3651 -0.0201 0.071 Uiso 1 1 calc R U . . . C15 C 0.3195(8) 0.4410(7) 0.0609(4) 0.0467(18) Uani 1 1 d . . . . . C16 C 0.3261(8) 0.5678(7) 0.0643(4) 0.060(2) Uani 1 1 d . . . . . H16A H 0.3074 0.5908 0.1119 0.089 Uiso 1 1 calc R U . . . H16B H 0.2608 0.5696 0.0274 0.089 Uiso 1 1 calc R U . . . H16C H 0.4146 0.6262 0.0559 0.089 Uiso 1 1 calc R U . . . C17 C 0.5011(7) 0.2665(6) 0.1446(4) 0.0496(19) Uani 1 1 d . . . . . H17A H 0.4660 0.1772 0.1455 0.074 Uiso 1 1 calc R U . . . H17B H 0.5155 0.3069 0.1937 0.074 Uiso 1 1 calc R U . . . H17C H 0.5851 0.2961 0.1239 0.074 Uiso 1 1 calc R U . . . C18 C 0.4699(6) 0.5606(5) 0.2213(4) 0.0321(15) Uani 1 1 d . . . . . C20 C 0.5110(7) 0.8758(6) 0.2607(4) 0.0490(19) Uani 1 1 d . . . . . H20A H 0.5963 0.8911 0.2438 0.073 Uiso 1 1 calc R U . . . H20B H 0.5053 0.9543 0.2709 0.073 Uiso 1 1 calc R U . . . H20C H 0.4396 0.8229 0.2235 0.073 Uiso 1 1 calc R U . . . C22 C -0.2597(6) 0.3095(7) 0.3063(5) 0.058(2) Uani 1 1 d . . . . . H22 H -0.3520 0.2787 0.3090 0.070 Uiso 1 1 calc R U . . . C23 C -0.0770(8) 0.0471(6) 0.2696(4) 0.059(2) Uani 1 1 d . . . . . H23A H -0.1710 0.0244 0.2724 0.088 Uiso 1 1 calc R U . . . H23B H -0.0645 -0.0271 0.2563 0.088 Uiso 1 1 calc R U . . . H23C H -0.0459 0.1039 0.2332 0.088 Uiso 1 1 calc R U . . . C25 C -0.0448(8) 0.4710(7) 0.1139(4) 0.062(2) Uani 1 1 d . . . . . H25A H -0.0294 0.4049 0.1343 0.093 Uiso 1 1 calc R U . . . H25B H -0.0059 0.4864 0.0686 0.093 Uiso 1 1 calc R U . . . H25C H -0.1399 0.4466 0.1050 0.093 Uiso 1 1 calc R U . . . C26 C 0.0168(6) 0.5840(6) 0.1649(4) 0.0350(15) Uani 1 1 d . . . . . C27 C 0.0076(5) 0.5805(6) 0.2397(3) 0.0313(14) Uani 1 1 d . . . . . C28 C 0.0609(6) 0.6904(6) 0.2860(4) 0.0357(15) Uani 1 1 d . . . . . C29 C 0.1263(6) 0.8028(6) 0.2588(4) 0.0372(15) Uani 1 1 d . . . . . H29 H 0.1635 0.8767 0.2908 0.045 Uiso 1 1 calc R U . . . C30 C 0.1379(6) 0.8086(6) 0.1858(4) 0.0392(16) Uani 1 1 d . . . . . C32 C 0.0817(6) 0.6999(6) 0.1409(4) 0.0412(16) Uani 1 1 d . . . . . H32 H 0.0871 0.7036 0.0908 0.049 Uiso 1 1 calc R U . . . C33 C -0.0605(6) 0.4611(6) 0.2696(3) 0.0351(15) Uani 1 1 d . . . . . C34 C 0.0081(5) 0.3948(5) 0.2942(3) 0.0278(13) Uani 1 1 d . . . . . C35 C -0.0557(6) 0.2888(6) 0.3291(4) 0.0359(15) Uani 1 1 d . . . . . C36 C -0.1897(6) 0.2478(6) 0.3329(4) 0.0445(18) Uani 1 1 d . . . . . H36 H -0.2350 0.1749 0.3546 0.053 Uiso 1 1 calc R U . . . C37 C 0.0156(5) 0.2265(5) 0.3672(3) 0.0309(14) Uani 1 1 d . . . . . C38 C 0.0923(6) 0.2840(6) 0.4341(4) 0.0347(15) Uani 1 1 d . . . . . C39 C 0.1104(8) 0.4099(6) 0.4641(4) 0.0523(19) Uani 1 1 d . . . . . H39A H 0.1515 0.4278 0.5140 0.078 Uiso 1 1 calc R U . . . H39B H 0.0243 0.4125 0.4624 0.078 Uiso 1 1 calc R U . . . H39C H 0.1673 0.4715 0.4354 0.078 Uiso 1 1 calc R U . . . C40 C 0.1485(6) 0.2205(6) 0.4728(4) 0.0426(17) Uani 1 1 d . . . . . H40 H 0.1999 0.2593 0.5175 0.051 Uiso 1 1 calc R U . . . C41 C 0.1329(6) 0.1035(6) 0.4490(4) 0.0421(18) Uani 1 1 d . . . . . C42 C 0.1966(7) 0.0385(7) 0.4905(5) 0.059(2) Uani 1 1 d . . . . . H42A H 0.2268 0.0801 0.5396 0.088 Uiso 1 1 calc R U . . . H42B H 0.2723 0.0396 0.4674 0.088 Uiso 1 1 calc R U . . . H42C H 0.1328 -0.0469 0.4920 0.088 Uiso 1 1 calc R U . . . C43 C 0.0582(6) 0.0509(6) 0.3840(4) 0.0426(17) Uani 1 1 d . . . . . H43 H 0.0453 -0.0300 0.3670 0.051 Uiso 1 1 calc R U . . . C44 C 0.0004(6) 0.1086(5) 0.3416(4) 0.0372(16) Uani 1 1 d . . . . . C45 C 0.5100(7) 0.6513(6) 0.3953(4) 0.0408(17) Uani 1 1 d . . . . . C46 C 0.4603(7) 0.6925(6) 0.4518(4) 0.0444(17) Uani 1 1 d . . . . . H46 H 0.4486 0.6527 0.4943 0.053 Uiso 1 1 calc R U . . . C48 C 0.3128(8) 0.2062(7) 0.0469(4) 0.055(2) Uani 1 1 d . . . . . H48 H 0.3117 0.1267 0.0414 0.066 Uiso 1 1 calc R U . . . C49 C 0.1254(11) 0.1304(8) -0.0545(5) 0.102(4) Uani 1 1 d . . . . . H49A H 0.1286 0.1636 -0.1008 0.153 Uiso 1 1 calc R U . . . H49B H 0.0362 0.1032 -0.0403 0.153 Uiso 1 1 calc R U . . . H49C H 0.1483 0.0604 -0.0589 0.153 Uiso 1 1 calc R U . . . C50 C 0.6370(7) 0.5637(7) 0.1483(5) 0.052(2) Uani 1 1 d . . . . . H50 H 0.6627 0.5323 0.1073 0.063 Uiso 1 1 calc R U . . . C51 C 0.2103(8) 0.9320(7) 0.1576(4) 0.060(2) Uani 1 1 d . . . . . H51A H 0.3002 0.9736 0.1825 0.090 Uiso 1 1 calc R U . . . H51B H 0.1633 0.9832 0.1662 0.090 Uiso 1 1 calc R U . . . H51C H 0.2142 0.9186 0.1059 0.090 Uiso 1 1 calc R U . . . C52 C 0.0520(8) 0.6900(7) 0.3651(4) 0.053(2) Uani 1 1 d . . . . . H52A H 0.1175 0.7686 0.3904 0.079 Uiso 1 1 calc R U . . . H52B H 0.0693 0.6225 0.3820 0.079 Uiso 1 1 calc R U . . . H52C H -0.0366 0.6786 0.3748 0.079 Uiso 1 1 calc R U . . . C54 C 0.5388(7) 0.5400(6) 0.4006(4) 0.0482(18) Uani 1 1 d . . . . . H54A H 0.4622 0.4660 0.3782 0.072 Uiso 1 1 calc R U . . . H54B H 0.5571 0.5315 0.4512 0.072 Uiso 1 1 calc R U . . . H54C H 0.6158 0.5505 0.3757 0.072 Uiso 1 1 calc R U . . . C100 C 0.5287(14) -0.0082(16) 0.0330(9) 0.115(8) Uiso 0.5 1 d G . P . . H100 H 0.5953 0.0101 0.0720 0.138 Uiso 0.5 1 calc R U P . . C101 C 0.4117(15) -0.1147(14) 0.0282(8) 0.113(9) Uiso 0.5 1 d G . P . . H101 H 0.3983 -0.1692 0.0641 0.136 Uiso 0.5 1 calc R U P . . C102 C 0.3144(11) -0.1416(11) -0.0289(9) 0.098(7) Uiso 0.5 1 d G . P . . H102 H 0.2344 -0.2144 -0.0322 0.118 Uiso 0.5 1 calc R U P . . C103 C 0.3341(13) -0.0619(14) -0.0814(7) 0.133(9) Uiso 0.5 1 d G . P . . H103 H 0.2675 -0.0802 -0.1205 0.159 Uiso 0.5 1 calc R U P . . C104 C 0.4511(15) 0.0447(13) -0.0767(8) 0.106(7) Uiso 0.5 1 d G . P . . H104 H 0.4646 0.0991 -0.1126 0.127 Uiso 0.5 1 calc R U P . . C105 C 0.5484(12) 0.0715(13) -0.0195(10) 0.078(6) Uiso 0.5 1 d G . P . . H105 H 0.6284 0.1443 -0.0163 0.093 Uiso 0.5 1 calc R U P . . 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 0.02742(12) 0.02728(13) 0.04880(17) 0.01334(11) 0.01293(11) 0.01368(10) Au2 0.0510(4) 0.0302(3) 0.0343(4) 0.0015(3) 0.0024(3) 0.0172(3) Cl2 0.112(4) 0.053(3) 0.059(3) -0.017(2) -0.036(3) 0.030(3) Cl1 0.0342(8) 0.0454(10) 0.0692(13) 0.0257(9) 0.0128(8) 0.0226(8) P1 0.0277(8) 0.0255(8) 0.0470(11) 0.0064(8) 0.0088(7) 0.0120(7) P2 0.0240(8) 0.0273(9) 0.0569(12) -0.0011(8) 0.0125(8) 0.0079(7) N1 0.028(3) 0.028(3) 0.032(3) 0.008(2) 0.011(2) 0.013(2) N2 0.027(3) 0.024(3) 0.043(3) 0.009(2) 0.011(2) 0.012(2) C1 0.026(3) 0.059(5) 0.078(6) 0.032(4) 0.012(4) 0.021(3) C2 0.077(6) 0.067(5) 0.041(5) -0.006(4) -0.005(4) 0.048(5) C3 0.049(4) 0.043(4) 0.043(5) -0.007(3) -0.011(3) 0.024(3) C4 0.036(4) 0.025(3) 0.061(5) -0.006(3) -0.018(3) 0.014(3) C5 0.028(3) 0.024(3) 0.053(5) 0.007(3) -0.004(3) 0.007(3) C6 0.024(3) 0.021(3) 0.052(4) 0.004(3) -0.005(3) 0.005(3) C7 0.025(3) 0.028(3) 0.061(5) 0.015(3) 0.011(3) 0.012(3) C8 0.023(3) 0.034(4) 0.077(6) 0.018(4) 0.007(3) 0.007(3) C9 0.031(4) 0.047(4) 0.098(7) 0.040(5) 0.035(4) 0.020(4) C10 0.036(3) 0.033(4) 0.054(5) 0.021(3) 0.020(3) 0.020(3) C11 0.051(4) 0.049(4) 0.040(4) 0.021(4) 0.027(3) 0.031(4) C12 0.051(4) 0.051(4) 0.044(5) 0.024(4) 0.032(4) 0.031(4) C13 0.087(6) 0.054(5) 0.049(5) 0.020(4) 0.014(5) 0.020(5) C14 0.077(6) 0.063(5) 0.044(5) 0.030(4) 0.010(4) 0.033(5) C15 0.059(5) 0.053(5) 0.041(5) 0.020(4) 0.022(4) 0.032(4) C16 0.080(6) 0.062(5) 0.060(6) 0.031(4) 0.019(4) 0.047(5) C17 0.065(5) 0.043(4) 0.060(5) 0.022(4) 0.031(4) 0.035(4) C18 0.025(3) 0.025(3) 0.052(4) 0.018(3) 0.017(3) 0.012(3) C20 0.044(4) 0.029(4) 0.077(6) 0.015(4) 0.011(4) 0.016(3) C22 0.023(3) 0.061(5) 0.097(7) 0.041(5) 0.026(4) 0.016(3) C23 0.060(5) 0.028(4) 0.071(6) 0.002(4) -0.007(4) 0.005(4) C25 0.074(6) 0.049(5) 0.037(5) 0.004(4) -0.007(4) 0.005(4) C26 0.028(3) 0.034(4) 0.038(4) 0.009(3) -0.003(3) 0.009(3) C27 0.024(3) 0.036(4) 0.038(4) 0.014(3) 0.005(3) 0.016(3) C28 0.035(3) 0.040(4) 0.042(4) 0.017(3) 0.012(3) 0.022(3) C29 0.036(3) 0.038(4) 0.042(4) 0.003(3) 0.004(3) 0.021(3) C30 0.031(3) 0.037(4) 0.053(5) 0.017(3) 0.010(3) 0.014(3) C32 0.038(4) 0.052(4) 0.040(4) 0.019(4) 0.010(3) 0.021(3) C33 0.027(3) 0.041(4) 0.038(4) 0.019(3) 0.008(3) 0.013(3) C34 0.020(3) 0.028(3) 0.032(4) 0.009(3) 0.007(2) 0.005(2) C35 0.028(3) 0.034(3) 0.046(4) 0.014(3) 0.011(3) 0.011(3) C36 0.027(3) 0.040(4) 0.066(5) 0.026(4) 0.016(3) 0.009(3) C37 0.024(3) 0.033(3) 0.037(4) 0.015(3) 0.015(3) 0.010(3) C38 0.033(3) 0.037(4) 0.036(4) 0.012(3) 0.013(3) 0.014(3) C39 0.070(5) 0.050(5) 0.045(5) 0.012(4) 0.015(4) 0.032(4) C40 0.038(4) 0.047(4) 0.043(4) 0.018(3) 0.010(3) 0.017(3) C41 0.031(3) 0.046(4) 0.058(5) 0.029(4) 0.022(3) 0.018(3) C42 0.044(4) 0.056(5) 0.082(6) 0.033(5) 0.012(4) 0.023(4) C43 0.034(4) 0.034(4) 0.062(5) 0.015(4) 0.019(4) 0.014(3) C44 0.034(3) 0.025(3) 0.050(5) 0.010(3) 0.013(3) 0.008(3) C45 0.046(4) 0.033(4) 0.045(4) -0.004(3) -0.012(3) 0.022(3) C46 0.053(4) 0.038(4) 0.041(4) 0.003(3) -0.007(3) 0.020(3) C48 0.084(6) 0.043(4) 0.041(5) 0.012(4) 0.018(4) 0.028(4) C49 0.146(10) 0.058(6) 0.069(7) -0.001(5) -0.027(7) 0.021(7) C50 0.045(4) 0.054(5) 0.078(6) 0.036(4) 0.039(4) 0.030(4) C51 0.056(5) 0.058(5) 0.061(6) 0.024(4) 0.009(4) 0.017(4) C52 0.074(5) 0.050(5) 0.043(5) 0.010(4) 0.019(4) 0.032(4) C54 0.059(5) 0.037(4) 0.055(5) 0.011(4) 0.000(4) 0.026(4) 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' N N 0.0061 0.0033 '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' Cl Cl 0.1484 0.1585 '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' H H 0.0000 0.0000 '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 P1 Au1 Cl1 175.36(7) . . P1 Au2 Cl2 175.58(17) . . C102 Cl2 Au2 135(2) 2 . N1 P1 N2 78.0(2) . . N1 P1 Au2 105.39(17) . . N2 P1 Au2 127.95(18) . . N1 P1 Au1 112.60(17) . . N2 P1 Au1 105.84(17) . . Au2 P1 Au1 119.01(7) . . N1 P1 P2 38.83(15) . . N2 P1 P2 39.22(15) . . Au2 P1 P2 122.76(8) . . Au1 P1 P2 116.79(9) . . N1 P2 N2 85.2(2) . . N1 P2 P1 42.55(16) . . N2 P2 P1 42.73(17) . . C34 N1 P2 127.4(4) . . C34 N1 P1 128.9(4) . . P2 N1 P1 98.6(2) . . C18 N2 P2 129.7(4) . . C18 N2 P1 131.1(4) . . P2 N2 P1 98.1(2) . . C22 C1 C33 121.8(6) . . C22 C1 H1 119.1 . . C33 C1 H1 119.1 . . C3 C2 H2A 109.5 . . C3 C2 H2B 109.5 . . H2A C2 H2B 109.5 . . C3 C2 H2C 109.5 . . H2A C2 H2C 109.5 . . H2B C2 H2C 109.5 . . C4 C3 C46 118.8(7) . . C4 C3 C2 121.0(6) . . C46 C3 C2 120.3(7) . . C3 C4 C5 121.8(6) . . C3 C4 H4 119.1 . . C5 C4 H4 119.1 . . C4 C5 C6 119.2(6) . . C4 C5 C20 119.7(6) . . C6 C5 C20 121.0(6) . . C5 C6 C45 120.0(6) . . C5 C6 C7 120.8(6) . . C45 C6 C7 119.1(5) . . C8 C7 C18 118.5(6) . . C8 C7 C6 121.1(6) . . C18 C7 C6 120.3(5) . . C9 C8 C7 121.2(7) . . C9 C8 H8 119.4 . . C7 C8 H8 119.4 . . C8 C9 C50 119.5(6) . . C8 C9 H9 120.2 . . C50 C9 H9 120.2 . . C50 C10 C18 117.5(7) . . C50 C10 C11 119.9(6) . . C18 C10 C11 122.5(5) . . C15 C11 C12 119.8(7) . . C15 C11 C10 119.9(6) . . C12 C11 C10 120.1(6) . . C48 C12 C11 118.6(7) . . C48 C12 C17 119.7(6) . . C11 C12 C17 121.6(7) . . C14 C13 C48 117.7(8) . . C14 C13 C49 121.5(8) . . C48 C13 C49 120.8(8) . . C13 C14 C15 122.6(8) . . C13 C14 H14 118.7 . . C15 C14 H14 118.7 . . C14 C15 C11 119.1(7) . . C14 C15 C16 120.2(7) . . C11 C15 C16 120.7(7) . . C15 C16 H16A 109.5 . . C15 C16 H16B 109.5 . . H16A C16 H16B 109.5 . . C15 C16 H16C 109.5 . . H16A C16 H16C 109.5 . . H16B C16 H16C 109.5 . . C12 C17 H17A 109.5 . . C12 C17 H17B 109.5 . . H17A C17 H17B 109.5 . . C12 C17 H17C 109.5 . . H17A C17 H17C 109.5 . . H17B C17 H17C 109.5 . . C7 C18 C10 121.1(5) . . C7 C18 N2 118.6(5) . . C10 C18 N2 120.2(6) . . C5 C20 H20A 109.5 . . C5 C20 H20B 109.5 . . H20A C20 H20B 109.5 . . C5 C20 H20C 109.5 . . H20A C20 H20C 109.5 . . H20B C20 H20C 109.5 . . C1 C22 C36 119.1(6) . . C1 C22 H22 120.5 . . C36 C22 H22 120.5 . . C44 C23 H23A 109.5 . . C44 C23 H23B 109.5 . . H23A C23 H23B 109.5 . . C44 C23 H23C 109.5 . . H23A C23 H23C 109.5 . . H23B C23 H23C 109.5 . . C26 C25 H25A 109.5 . . C26 C25 H25B 109.5 . . H25A C25 H25B 109.5 . . C26 C25 H25C 109.5 . . H25A C25 H25C 109.5 . . H25B C25 H25C 109.5 . . C32 C26 C27 117.3(6) . . C32 C26 C25 121.2(6) . . C27 C26 C25 121.4(6) . . C28 C27 C26 119.8(5) . . C28 C27 C33 119.5(6) . . C26 C27 C33 120.8(6) . . C29 C28 C27 120.0(6) . . C29 C28 C52 118.9(6) . . C27 C28 C52 121.1(6) . . C30 C29 C28 121.3(6) . . C30 C29 H29 119.3 . . C28 C29 H29 119.3 . . C32 C30 C29 117.8(6) . . C32 C30 C51 121.9(7) . . C29 C30 C51 120.3(7) . . C30 C32 C26 123.7(6) . . C30 C32 H32 118.1 . . C26 C32 H32 118.1 . . C1 C33 C34 118.4(5) . . C1 C33 C27 119.7(5) . . C34 C33 C27 121.8(5) . . C33 C34 C35 120.8(5) . . C33 C34 N1 120.4(5) . . C35 C34 N1 118.8(5) . . C36 C35 C34 117.6(5) . . C36 C35 C37 118.8(5) . . C34 C35 C37 123.4(5) . . C22 C36 C35 122.1(6) . . C22 C36 H36 118.9 . . C35 C36 H36 118.9 . . C44 C37 C38 119.3(6) . . C44 C37 C35 121.7(6) . . C38 C37 C35 118.8(5) . . C40 C38 C37 118.7(6) . . C40 C38 C39 120.1(6) . . C37 C38 C39 121.2(6) . . C38 C39 H39A 109.5 . . C38 C39 H39B 109.5 . . H39A C39 H39B 109.5 . . C38 C39 H39C 109.5 . . H39A C39 H39C 109.5 . . H39B C39 H39C 109.5 . . C41 C40 C38 122.9(7) . . C41 C40 H40 118.5 . . C38 C40 H40 118.5 . . C43 C41 C40 116.7(6) . . C43 C41 C42 121.4(7) . . C40 C41 C42 121.9(7) . . C41 C42 H42A 109.5 . . C41 C42 H42B 109.5 . . H42A C42 H42B 109.5 . . C41 C42 H42C 109.5 . . H42A C42 H42C 109.5 . . H42B C42 H42C 109.5 . . C41 C43 C44 124.0(6) . . C41 C43 H43 118.0 . . C44 C43 H43 118.0 . . C43 C44 C37 118.4(7) . . C43 C44 C23 121.3(6) . . C37 C44 C23 120.3(6) . . C46 C45 C6 118.9(6) . . C46 C45 C54 119.9(6) . . C6 C45 C54 121.1(6) . . C45 C46 C3 121.3(7) . . C45 C46 H46 119.4 . . C3 C46 H46 119.4 . . C13 C48 C12 122.2(7) . . C13 C48 H48 118.9 . . C12 C48 H48 118.9 . . C13 C49 H49A 109.5 . . C13 C49 H49B 109.5 . . H49A C49 H49B 109.5 . . C13 C49 H49C 109.5 . . H49A C49 H49C 109.5 . . H49B C49 H49C 109.5 . . C9 C50 C10 122.0(7) . . C9 C50 H50 119.0 . . C10 C50 H50 119.0 . . C30 C51 H51A 109.5 . . C30 C51 H51B 109.5 . . H51A C51 H51B 109.5 . . C30 C51 H51C 109.5 . . H51A C51 H51C 109.5 . . H51B C51 H51C 109.5 . . C28 C52 H52A 109.5 . . C28 C52 H52B 109.5 . . H52A C52 H52B 109.5 . . C28 C52 H52C 109.5 . . H52A C52 H52C 109.5 . . H52B C52 H52C 109.5 . . C45 C54 H54A 109.5 . . C45 C54 H54B 109.5 . . H54A C54 H54B 109.5 . . C45 C54 H54C 109.5 . . H54A C54 H54C 109.5 . . H54B C54 H54C 109.5 . . C101 C100 C105 120.0 . . C101 C100 H100 120.0 . . C105 C100 H100 120.0 . . C100 C101 C102 120.0 . . C100 C101 H101 120.0 . . C102 C101 H101 120.0 . . C101 C102 C103 120.0 . . C101 C102 Cl2 138.7(8) . 2 C103 C102 Cl2 84.3(8) . 2 C101 C102 H102 120.0 . . C103 C102 H102 120.0 . . Cl2 C102 H102 49.3 2 . C104 C103 C102 120.0 . . C104 C103 H103 120.0 . . C102 C103 H103 120.0 . . C105 C104 C103 120.0 . . C105 C104 H104 120.0 . . C103 C104 H104 120.0 . . C104 C105 C100 120.0 . . C104 C105 H105 120.0 . . C100 C105 H105 120.0 . . loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 Au1 P1 2.2238(16) . Au1 Cl1 2.3066(15) . Au2 P1 2.1169(19) . Au2 Cl2 2.275(5) . Cl2 C102 2.24(4) 2 P1 N1 1.777(5) . P1 N2 1.781(5) . P1 P2 2.599(2) . P2 N1 1.648(5) . P2 N2 1.660(5) . N1 C34 1.434(7) . N2 C18 1.425(7) . C1 C22 1.372(9) . C1 C33 1.385(8) . C1 H1 0.9500 . C2 C3 1.505(10) . C2 H2A 0.9800 . C2 H2B 0.9800 . C2 H2C 0.9800 . C3 C4 1.381(10) . C3 C46 1.392(9) . C4 C5 1.385(9) . C4 H4 0.9500 . C5 C6 1.398(8) . C5 C20 1.518(9) . C6 C45 1.410(9) . C6 C7 1.489(9) . C7 C8 1.396(8) . C7 C18 1.411(9) . C8 C9 1.375(10) . C8 H8 0.9500 . C9 C50 1.391(11) . C9 H9 0.9500 . C10 C50 1.392(8) . C10 C18 1.411(9) . C10 C11 1.466(10) . C11 C15 1.407(9) . C11 C12 1.422(9) . C12 C48 1.405(10) . C12 C17 1.499(9) . C13 C14 1.391(11) . C13 C48 1.397(11) . C13 C49 1.518(12) . C14 C15 1.396(11) . C14 H14 0.9500 . C15 C16 1.494(9) . C16 H16A 0.9800 . C16 H16B 0.9800 . C16 H16C 0.9800 . C17 H17A 0.9800 . C17 H17B 0.9800 . C17 H17C 0.9800 . C20 H20A 0.9800 . C20 H20B 0.9800 . C20 H20C 0.9800 . C22 C36 1.382(9) . C22 H22 0.9500 . C23 C44 1.508(10) . C23 H23A 0.9800 . C23 H23B 0.9800 . C23 H23C 0.9800 . C25 C26 1.473(9) . C25 H25A 0.9800 . C25 H25B 0.9800 . C25 H25C 0.9800 . C26 C32 1.403(8) . C26 C27 1.419(9) . C27 C28 1.399(9) . C27 C33 1.491(8) . C28 C29 1.398(8) . C28 C52 1.497(9) . C29 C30 1.391(9) . C29 H29 0.9500 . C30 C32 1.375(9) . C30 C51 1.521(9) . C32 H32 0.9500 . C33 C34 1.403(8) . C34 C35 1.412(8) . C35 C36 1.383(8) . C35 C37 1.488(8) . C36 H36 0.9500 . C37 C44 1.401(8) . C37 C38 1.419(9) . C38 C40 1.390(8) . C38 C39 1.503(9) . C39 H39A 0.9800 . C39 H39B 0.9800 . C39 H39C 0.9800 . C40 C41 1.382(9) . C40 H40 0.9500 . C41 C43 1.374(10) . C41 C42 1.486(9) . C42 H42A 0.9800 . C42 H42B 0.9800 . C42 H42C 0.9800 . C43 C44 1.386(9) . C43 H43 0.9500 . C45 C46 1.390(9) . C45 C54 1.514(8) . C46 H46 0.9500 . C48 H48 0.9500 . C49 H49A 0.9800 . C49 H49B 0.9800 . C49 H49C 0.9800 . C50 H50 0.9500 . C51 H51A 0.9800 . C51 H51B 0.9800 . C51 H51C 0.9800 . C52 H52A 0.9800 . C52 H52B 0.9800 . C52 H52C 0.9800 . C54 H54A 0.9800 . C54 H54B 0.9800 . C54 H54C 0.9800 . C100 C101 1.3900 . C100 C105 1.3900 . C100 H100 0.9500 . C101 C102 1.3900 . C101 H101 0.9500 . C102 C103 1.3900 . C102 Cl2 2.242(14) 2 C102 H102 0.9500 . C103 C104 1.3900 . C103 H103 0.9500 . C104 C105 1.3900 . C104 H104 0.9500 . C105 H105 0.9500 . 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 N2 P2 N1 C34 -159.1(5) . . . . P1 P2 N1 C34 -156.1(6) . . . . N2 P2 N1 P1 -3.0(3) . . . . N2 P1 N1 C34 158.4(5) . . . . Au2 P1 N1 C34 32.0(5) . . . . Au1 P1 N1 C34 -99.2(5) . . . . P2 P1 N1 C34 155.6(6) . . . . N2 P1 N1 P2 2.8(2) . . . . Au2 P1 N1 P2 -123.59(19) . . . . Au1 P1 N1 P2 105.2(2) . . . . N1 P2 N2 C18 -165.8(5) . . . . P1 P2 N2 C18 -168.7(7) . . . . N1 P2 N2 P1 3.0(3) . . . . N1 P1 N2 C18 165.7(6) . . . . Au2 P1 N2 C18 -94.0(5) . . . . Au1 P1 N2 C18 55.3(6) . . . . P2 P1 N2 C18 168.5(7) . . . . N1 P1 N2 P2 -2.8(2) . . . . Au2 P1 N2 P2 97.5(3) . . . . Au1 P1 N2 P2 -113.2(2) . . . . C46 C3 C4 C5 2.0(10) . . . . C2 C3 C4 C5 -177.6(6) . . . . C3 C4 C5 C6 0.2(10) . . . . C3 C4 C5 C20 175.9(6) . . . . C4 C5 C6 C45 -2.4(9) . . . . C20 C5 C6 C45 -178.0(6) . . . . C4 C5 C6 C7 173.2(6) . . . . C20 C5 C6 C7 -2.4(9) . . . . C5 C6 C7 C8 86.4(8) . . . . C45 C6 C7 C8 -97.8(7) . . . . C5 C6 C7 C18 -93.6(7) . . . . C45 C6 C7 C18 82.2(8) . . . . C18 C7 C8 C9 1.6(9) . . . . C6 C7 C8 C9 -178.4(6) . . . . C7 C8 C9 C50 -0.7(10) . . . . C50 C10 C11 C15 -106.2(7) . . . . C18 C10 C11 C15 72.2(8) . . . . C50 C10 C11 C12 69.7(8) . . . . C18 C10 C11 C12 -112.0(7) . . . . C15 C11 C12 C48 -1.4(9) . . . . C10 C11 C12 C48 -177.3(6) . . . . C15 C11 C12 C17 176.0(6) . . . . C10 C11 C12 C17 0.1(9) . . . . C48 C13 C14 C15 -0.3(12) . . . . C49 C13 C14 C15 -178.9(8) . . . . C13 C14 C15 C11 -1.7(11) . . . . C13 C14 C15 C16 176.5(7) . . . . C12 C11 C15 C14 2.5(10) . . . . C10 C11 C15 C14 178.4(6) . . . . C12 C11 C15 C16 -175.7(6) . . . . C10 C11 C15 C16 0.2(10) . . . . C8 C7 C18 C10 -2.1(9) . . . . C6 C7 C18 C10 177.9(5) . . . . C8 C7 C18 N2 178.1(5) . . . . C6 C7 C18 N2 -1.9(8) . . . . C50 C10 C18 C7 1.6(9) . . . . C11 C10 C18 C7 -176.8(5) . . . . C50 C10 C18 N2 -178.5(5) . . . . C11 C10 C18 N2 3.1(9) . . . . P2 N2 C18 C7 22.5(8) . . . . P1 N2 C18 C7 -142.6(5) . . . . P2 N2 C18 C10 -157.4(5) . . . . P1 N2 C18 C10 37.5(8) . . . . C33 C1 C22 C36 2.0(13) . . . . C32 C26 C27 C28 0.8(8) . . . . C25 C26 C27 C28 -176.4(6) . . . . C32 C26 C27 C33 179.6(5) . . . . C25 C26 C27 C33 2.4(9) . . . . C26 C27 C28 C29 -1.8(8) . . . . C33 C27 C28 C29 179.3(5) . . . . C26 C27 C28 C52 179.5(6) . . . . C33 C27 C28 C52 0.7(8) . . . . C27 C28 C29 C30 1.1(9) . . . . C52 C28 C29 C30 179.8(6) . . . . C28 C29 C30 C32 0.7(9) . . . . C28 C29 C30 C51 -179.6(6) . . . . C29 C30 C32 C26 -1.8(9) . . . . C51 C30 C32 C26 178.4(6) . . . . C27 C26 C32 C30 1.1(9) . . . . C25 C26 C32 C30 178.3(6) . . . . C22 C1 C33 C34 0.6(12) . . . . C22 C1 C33 C27 -176.9(7) . . . . C28 C27 C33 C1 88.2(8) . . . . C26 C27 C33 C1 -90.6(8) . . . . C28 C27 C33 C34 -89.2(8) . . . . C26 C27 C33 C34 92.0(8) . . . . C1 C33 C34 C35 -4.1(10) . . . . C27 C33 C34 C35 173.3(6) . . . . C1 C33 C34 N1 174.2(6) . . . . C27 C33 C34 N1 -8.4(10) . . . . P2 N1 C34 C33 38.3(8) . . . . P1 N1 C34 C33 -110.8(6) . . . . P2 N1 C34 C35 -143.4(5) . . . . P1 N1 C34 C35 67.5(7) . . . . C33 C34 C35 C36 5.0(10) . . . . N1 C34 C35 C36 -173.3(6) . . . . C33 C34 C35 C37 -169.5(6) . . . . N1 C34 C35 C37 12.2(10) . . . . C1 C22 C36 C35 -1.0(13) . . . . C34 C35 C36 C22 -2.4(11) . . . . C37 C35 C36 C22 172.3(7) . . . . C36 C35 C37 C44 73.2(9) . . . . C34 C35 C37 C44 -112.4(7) . . . . C36 C35 C37 C38 -101.4(7) . . . . C34 C35 C37 C38 72.9(8) . . . . C44 C37 C38 C40 -0.9(8) . . . . C35 C37 C38 C40 173.9(5) . . . . C44 C37 C38 C39 -179.4(6) . . . . C35 C37 C38 C39 -4.6(8) . . . . C37 C38 C40 C41 -0.1(9) . . . . C39 C38 C40 C41 178.4(6) . . . . C38 C40 C41 C43 0.2(9) . . . . C38 C40 C41 C42 178.5(6) . . . . C40 C41 C43 C44 0.8(9) . . . . C42 C41 C43 C44 -177.6(6) . . . . C41 C43 C44 C37 -1.8(9) . . . . C41 C43 C44 C23 178.1(6) . . . . C38 C37 C44 C43 1.8(9) . . . . C35 C37 C44 C43 -172.9(5) . . . . C38 C37 C44 C23 -178.1(6) . . . . C35 C37 C44 C23 7.3(9) . . . . C5 C6 C45 C46 2.4(10) . . . . C7 C6 C45 C46 -173.3(6) . . . . C5 C6 C45 C54 179.3(6) . . . . C7 C6 C45 C54 3.6(9) . . . . C6 C45 C46 C3 -0.2(10) . . . . C54 C45 C46 C3 -177.1(6) . . . . C4 C3 C46 C45 -2.0(11) . . . . C2 C3 C46 C45 177.6(7) . . . . C14 C13 C48 C12 1.4(12) . . . . C49 C13 C48 C12 -180.0(8) . . . . C11 C12 C48 C13 -0.5(10) . . . . C17 C12 C48 C13 -178.0(7) . . . . C8 C9 C50 C10 0.2(10) . . . . C18 C10 C50 C9 -0.7(9) . . . . C11 C10 C50 C9 177.8(6) . . . . C105 C100 C101 C102 0.0 . . . . C100 C101 C102 C103 0.0 . . . . C100 C101 C102 Cl2 -118.9(11) . . . 2 C101 C102 C103 C104 0.0 . . . . Cl2 C102 C103 C104 144.5(8) 2 . . . C102 C103 C104 C105 0.0 . . . . C103 C104 C105 C100 0.0 . . . . C101 C100 C105 C104 0.0 . . . .