#------------------------------------------------------------------------------ #$Date: 2016-07-01 13:47:16 +0300 (Fri, 01 Jul 2016) $ #$Revision: 184111 $ #$URL: file:///home/coder/svn-repositories/cod/cif/7/11/90/7119070.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_7119070 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 '0.33 (C48 H50 N2 P2 Au2 Cl2), 0.66 (C48 H50 N2 P2 Au Cl), 0.5 (C6 H6)' _chemical_formula_sum 'C51 H53 Au1.33 Cl1.33 N2 P2' _chemical_formula_weight 1065.59 _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 94.538(5) _cell_angle_beta 94.411(5) _cell_angle_gamma 114.833(5) _cell_formula_units_Z 2 _cell_length_a 11.168(5) _cell_length_b 12.029(5) _cell_length_c 18.686(5) _cell_measurement_reflns_used 9478 _cell_measurement_temperature 123(2) _cell_measurement_theta_max 32.66 _cell_measurement_theta_min 2.42 _cell_volume 2254.1(15) _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 123(2) _diffrn_measured_fraction_theta_full 0.997 _diffrn_measured_fraction_theta_max 0.990 _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 0.0483 _diffrn_reflns_av_unetI/netI 0.0389 _diffrn_reflns_Laue_measured_fraction_full 0.997 _diffrn_reflns_Laue_measured_fraction_max 0.990 _diffrn_reflns_limit_h_max 16 _diffrn_reflns_limit_h_min -16 _diffrn_reflns_limit_k_max 17 _diffrn_reflns_limit_k_min -18 _diffrn_reflns_limit_l_max 28 _diffrn_reflns_limit_l_min -28 _diffrn_reflns_number 87601 _diffrn_reflns_point_group_measured_fraction_full 0.997 _diffrn_reflns_point_group_measured_fraction_max 0.990 _diffrn_reflns_theta_full 25.240 _diffrn_reflns_theta_max 32.500 _diffrn_reflns_theta_min 1.101 _exptl_absorpt_coefficient_mu 4.527 _exptl_absorpt_correction_T_max 0.7464 _exptl_absorpt_correction_T_min 0.5998 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details '(SADABS; Sheldrick, 2004)' _exptl_crystal_colour orange _exptl_crystal_density_diffrn 1.570 _exptl_crystal_description block _exptl_crystal_F_000 1062 _exptl_crystal_size_max 0.220 _exptl_crystal_size_mid 0.120 _exptl_crystal_size_min 0.070 _refine_diff_density_max 1.676 _refine_diff_density_min -2.740 _refine_diff_density_rms 0.139 _refine_ls_extinction_coef . _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.327 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 549 _refine_ls_number_reflns 16144 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.327 _refine_ls_R_factor_all 0.0522 _refine_ls_R_factor_gt 0.0434 _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^)+9.4339P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.1011 _refine_ls_wR_factor_ref 0.1034 _reflns_Friedel_coverage 0.000 _reflns_Friedel_fraction_full . _reflns_Friedel_fraction_max . _reflns_number_gt 14357 _reflns_number_total 16144 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file c6cc01935h2.cif _cod_data_source_block ah172e _cod_database_code 7119070 _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 0.436 _shelx_estimated_absorpt_t_max 0.742 _shelxl_version_number 2013-4 _shelx_res_file ; TITL ah172e in P-1 CELL 0.71069 11.168 12.029 18.686 94.538 94.411 114.833 ZERR 2 0.005 0.005 0.005 0.005 0.005 0.005 LATT 1 SFAC C H N P CL AU UNIT 102 106 4 4 2.665 2.665 MERG 2 OMIT -3 65 OMIT 0 1 0 OMIT -1 0 1 OMIT -1 -2 2 OMIT -3 2 2 OMIT -1 -1 1 OMIT 2 -2 2 OMIT 2 -2 1 OMIT -1 4 2 OMIT 2 -3 3 OMIT 0 -1 1 OMIT -1 1 0 L.S. 8 LIST 4 FMAP 2 SIZE 0.07 0.12 0.22 PLAN 25 ACTA CONF BOND $H EQIV $1 -1-x, -y, -z FREE C49A C49A_$1 FREE C49A C50A_$1 FREE C49A C51A_$1 FREE C49A C52A_$1 FREE C49A C53A_$1 FREE C49A C54A_$1 FREE C50A C49A_$1 FREE C50A C50A_$1 FREE C50A C51A_$1 FREE C50A C52A_$1 FREE C50A C53A_$1 FREE C50A C54A_$1 FREE C51A C49A_$1 FREE C51A C50A_$1 FREE C51A C51A_$1 FREE C51A C52A_$1 FREE C51A C53A_$1 FREE C51A C54A_$1 FREE C52A C49A_$1 FREE C52A C50A_$1 FREE C52A C51A_$1 FREE C52A C52A_$1 FREE C52A C53A_$1 FREE C52A C54A_$1 FREE C53A C49A_$1 FREE C53A C50A_$1 FREE C53A C51A_$1 FREE C53A C52A_$1 FREE C53A C53A_$1 FREE C53A C54A_$1 FREE C54A C49A_$1 FREE C54A C50A_$1 FREE C54A C51A_$1 FREE C54A C52A_$1 FREE C54A C53A_$1 FREE C54A C54A_$1 FREE C49B C49B_$1 FREE C49B C50B_$1 FREE C49B C51B_$1 FREE C49B C52B_$1 FREE C49B C53B_$1 FREE C49B C54B_$1 FREE C50B C49B_$1 FREE C50B C50B_$1 FREE C50B C51B_$1 FREE C50B C52B_$1 FREE C50B C53B_$1 FREE C50B C54B_$1 FREE C51B C49B_$1 FREE C51B C50B_$1 FREE C51B C51B_$1 FREE C51B C52B_$1 FREE C51B C53B_$1 FREE C51B C54B_$1 FREE C52B C49B_$1 FREE C52B C50B_$1 FREE C52B C51B_$1 FREE C52B C52B_$1 FREE C52B C53B_$1 FREE C52B C54B_$1 FREE C53B C49B_$1 FREE C53B C50B_$1 FREE C53B C51B_$1 FREE C53B C52B_$1 FREE C53B C53B_$1 FREE C53B C54B_$1 FREE C54B C49B_$1 FREE C54B C50B_$1 FREE C54B C51B_$1 FREE C54B C52B_$1 FREE C54B C53B_$1 FREE C54B C54B_$1 EADP C49A C52A C49B C52B EADP C50A C53A C50B C53B EADP C51A C54A C51B C54B WGHT 0.000000 9.433900 FVAR 0.07634 0.33199 0.49485 P1 4 0.210563 0.354145 0.223219 11.00000 0.01707 0.01692 = 0.03369 0.00286 0.00291 0.00719 P2 4 0.260706 0.570320 0.288555 11.00000 0.01521 0.01876 = 0.04006 -0.00253 0.00824 0.00448 AU1 6 0.295517 0.244522 0.281945 11.00000 0.01692 0.01716 = 0.03373 0.00862 0.00772 0.00834 CL1 5 0.389581 0.128622 0.335072 11.00000 0.02442 0.03209 = 0.05427 0.02236 0.01139 0.01647 PART 3 AU2 6 0.056502 0.261316 0.136363 21.00000 0.02312 0.01899 = 0.02080 -0.00047 0.00017 0.00778 CL2 5 -0.119508 0.164675 0.047714 21.00000 0.04379 0.03530 = 0.03501 -0.01085 -0.01288 0.01300 PART 0 N1 3 0.336689 0.507939 0.237080 11.00000 0.01739 0.01574 = 0.03296 0.00639 0.00988 0.00684 N2 3 0.142425 0.429062 0.282687 11.00000 0.01384 0.01832 = 0.02433 0.00584 0.00522 0.00525 C1 1 0.470239 0.558084 0.220657 11.00000 0.01680 0.01968 = 0.03645 0.01482 0.01176 0.00947 C2 1 0.503325 0.509279 0.158479 11.00000 0.02577 0.02444 = 0.03870 0.01785 0.01760 0.01479 C3 1 0.636450 0.560593 0.145508 11.00000 0.03192 0.04019 = 0.05116 0.02638 0.02623 0.02444 AFIX 43 H3 2 0.660130 0.529100 0.104681 11.00000 -1.20000 AFIX 0 C4 1 0.732990 0.656276 0.191548 11.00000 0.02205 0.03940 = 0.07181 0.03240 0.02429 0.01799 AFIX 43 H4 2 0.820868 0.688461 0.181880 11.00000 -1.20000 AFIX 0 C5 1 0.699231 0.705146 0.252777 11.00000 0.01762 0.02390 = 0.06497 0.01850 0.00743 0.00738 AFIX 43 H5 2 0.765140 0.770017 0.283672 11.00000 -1.20000 AFIX 0 C6 1 0.568211 0.658299 0.268427 11.00000 0.01872 0.02113 = 0.04308 0.01607 0.00911 0.01008 C7 1 0.402986 0.409652 0.105230 11.00000 0.03309 0.03233 = 0.03003 0.01396 0.01691 0.02051 C8 1 0.313234 0.434679 0.058768 11.00000 0.03652 0.04069 = 0.03699 0.02289 0.01671 0.02201 C9 1 0.222454 0.342093 0.009148 11.00000 0.04202 0.05406 = 0.03799 0.02526 0.00825 0.01817 AFIX 43 H9 2 0.162396 0.358602 -0.020321 11.00000 -1.20000 AFIX 0 C10 1 0.217039 0.223379 0.001297 11.00000 0.05467 0.04306 = 0.03490 0.01679 0.00858 0.01376 C11 1 0.307441 0.200935 0.045793 11.00000 0.05347 0.03487 = 0.03345 0.01167 0.01482 0.01547 AFIX 43 H11 2 0.305941 0.122812 0.040607 11.00000 -1.20000 AFIX 0 C12 1 0.400310 0.291001 0.097912 11.00000 0.03798 0.03220 = 0.03051 0.01615 0.01961 0.02065 C13 1 0.320498 0.563105 0.062953 11.00000 0.05225 0.04433 = 0.05011 0.02232 0.01132 0.03173 AFIX 137 H13A 2 0.265918 0.568334 0.022282 11.00000 -1.50000 H13B 2 0.410883 0.621730 0.062322 11.00000 -1.50000 H13C 2 0.289319 0.581011 0.106920 11.00000 -1.50000 AFIX 0 C14 1 0.118736 0.124654 -0.056406 11.00000 0.08713 0.04905 = 0.06238 0.01404 -0.01265 0.00911 AFIX 137 H14A 2 0.146878 0.060119 -0.065304 11.00000 -1.50000 H14B 2 0.114711 0.160266 -0.100213 11.00000 -1.50000 H14C 2 0.032371 0.091062 -0.040240 11.00000 -1.50000 AFIX 0 C15 1 0.498864 0.261779 0.142908 11.00000 0.04545 0.03338 = 0.03980 0.01562 0.01999 0.02785 AFIX 137 H15A 2 0.464741 0.174092 0.143237 11.00000 -1.50000 H15B 2 0.513097 0.301241 0.191511 11.00000 -1.50000 H15C 2 0.581532 0.291391 0.122639 11.00000 -1.50000 AFIX 0 C16 1 0.529494 0.710044 0.331715 11.00000 0.01577 0.01551 = 0.04335 0.00474 -0.00133 0.00448 C17 1 0.499681 0.812542 0.328272 11.00000 0.01661 0.01483 = 0.04467 0.00381 -0.00361 0.00443 C18 1 0.449062 0.850513 0.386422 11.00000 0.02742 0.01874 = 0.05027 -0.00232 -0.00941 0.01170 AFIX 43 H18 2 0.428458 0.917521 0.383931 11.00000 -1.20000 AFIX 0 C19 1 0.428765 0.790952 0.447690 11.00000 0.03139 0.02907 = 0.03797 -0.00553 -0.01131 0.01527 C20 1 0.464128 0.693586 0.451968 11.00000 0.04026 0.02891 = 0.03466 0.00020 -0.00566 0.01790 AFIX 43 H20 2 0.454539 0.655742 0.494025 11.00000 -1.20000 AFIX 0 C21 1 0.513359 0.651336 0.395167 11.00000 0.02856 0.01820 = 0.03828 0.00019 -0.00464 0.01016 C22 1 0.509826 0.873682 0.260131 11.00000 0.02939 0.02545 = 0.06163 0.01710 0.00883 0.01354 AFIX 137 H22A 2 0.514137 0.954651 0.271339 11.00000 -1.50000 H22B 2 0.433184 0.825129 0.225802 11.00000 -1.50000 H22C 2 0.588614 0.880176 0.239885 11.00000 -1.50000 AFIX 0 C23 1 0.368308 0.829783 0.509036 11.00000 0.05486 0.05047 = 0.03449 -0.00244 -0.00722 0.03493 AFIX 137 H23A 2 0.427246 0.849825 0.553112 11.00000 -1.50000 H23B 2 0.284576 0.763348 0.514295 11.00000 -1.50000 H23C 2 0.354726 0.900824 0.498642 11.00000 -1.50000 AFIX 0 C24 1 0.544160 0.541325 0.400243 11.00000 0.04995 0.02675 = 0.03674 0.00294 -0.00708 0.02256 AFIX 137 H24A 2 0.562786 0.533683 0.450162 11.00000 -1.50000 H24B 2 0.620181 0.552363 0.375800 11.00000 -1.50000 H24C 2 0.469115 0.467921 0.377998 11.00000 -1.50000 AFIX 0 C25 1 0.005813 0.391471 0.293627 11.00000 0.01363 0.02380 = 0.02867 0.00971 0.00510 0.00675 C26 1 -0.061502 0.459745 0.269170 11.00000 0.01650 0.02952 = 0.03412 0.01633 0.00600 0.00890 C27 1 -0.197145 0.415582 0.276226 11.00000 0.01796 0.04245 = 0.06196 0.02961 0.00956 0.01416 AFIX 43 H27 2 -0.243572 0.459430 0.260435 11.00000 -1.20000 AFIX 0 C28 1 -0.263173 0.308222 0.306174 11.00000 0.01727 0.04912 = 0.06933 0.03516 0.01546 0.01341 AFIX 43 H28 2 -0.354197 0.277829 0.308291 11.00000 -1.20000 AFIX 0 C29 1 -0.192815 0.245777 0.333158 11.00000 0.01971 0.03500 = 0.04770 0.02328 0.01343 0.00873 AFIX 43 H29 2 -0.237401 0.174379 0.354220 11.00000 -1.20000 AFIX 0 C30 1 -0.056879 0.287784 0.329356 11.00000 0.01933 0.02514 = 0.03336 0.01187 0.00901 0.00900 C31 1 0.007369 0.578217 0.238846 11.00000 0.01399 0.02719 = 0.03232 0.01451 0.00397 0.00787 C32 1 0.017833 0.581381 0.163892 11.00000 0.02219 0.02761 = 0.02203 0.01009 -0.00358 0.00606 C33 1 0.082937 0.695055 0.139295 11.00000 0.02850 0.04025 = 0.02967 0.01915 0.00792 0.01406 AFIX 43 H33 2 0.089697 0.697276 0.090083 11.00000 -1.20000 AFIX 0 C34 1 0.138293 0.805361 0.184842 11.00000 0.02247 0.02893 = 0.03930 0.01772 0.00903 0.01141 C35 1 0.126192 0.801187 0.257829 11.00000 0.02841 0.02881 = 0.03798 0.01064 0.00890 0.01648 AFIX 43 H35 2 0.162651 0.874438 0.289139 11.00000 -1.20000 AFIX 0 C36 1 0.060473 0.689502 0.285647 11.00000 0.02742 0.03205 = 0.03058 0.01273 0.01080 0.01889 C37 1 -0.043148 0.465721 0.112956 11.00000 0.05862 0.04420 = 0.02781 0.00497 -0.00871 -0.00127 AFIX 137 H37A 2 -0.016769 0.482919 0.065858 11.00000 -1.50000 H37B 2 -0.138203 0.432614 0.110277 11.00000 -1.50000 H37C 2 -0.013939 0.406776 0.129767 11.00000 -1.50000 AFIX 0 C38 1 0.210885 0.926681 0.156681 11.00000 0.03745 0.03383 = 0.05064 0.02120 0.00719 0.01046 AFIX 137 H38A 2 0.174133 0.982562 0.171999 11.00000 -1.50000 H38B 2 0.201541 0.914011 0.104801 11.00000 -1.50000 H38C 2 0.303365 0.960990 0.175248 11.00000 -1.50000 AFIX 0 C39 1 0.048939 0.689949 0.364846 11.00000 0.06020 0.03651 = 0.03765 0.01218 0.01925 0.02861 AFIX 137 H39A 2 0.104989 0.770651 0.389555 11.00000 -1.50000 H39B 2 0.076086 0.630723 0.383230 11.00000 -1.50000 H39C 2 -0.041662 0.668760 0.372606 11.00000 -1.50000 AFIX 0 C40 1 0.015225 0.225389 0.367624 11.00000 0.01842 0.02282 = 0.02689 0.01222 0.00912 0.00867 C41 1 -0.001250 0.107280 0.341066 11.00000 0.02038 0.02021 = 0.03666 0.00893 0.00725 0.00310 C42 1 0.056646 0.047326 0.382500 11.00000 0.02357 0.01932 = 0.04378 0.00991 0.01322 0.00696 AFIX 43 H42 2 0.044695 -0.031728 0.365178 11.00000 -1.20000 AFIX 0 C43 1 0.132310 0.102890 0.449492 11.00000 0.02141 0.02988 = 0.03686 0.01686 0.01258 0.01282 C44 1 0.148240 0.220044 0.473623 11.00000 0.02704 0.03249 = 0.03224 0.00888 0.00693 0.01323 AFIX 43 H44 2 0.199048 0.258457 0.517822 11.00000 -1.20000 AFIX 0 C45 1 0.091271 0.283369 0.434464 11.00000 0.02821 0.02304 = 0.02737 0.00694 0.00994 0.01274 C46 1 -0.077158 0.044865 0.268174 11.00000 0.04963 0.02038 = 0.05152 0.00371 -0.01222 0.00384 AFIX 137 H46A 2 -0.070976 -0.031810 0.257524 11.00000 -1.50000 H46B 2 -0.040178 0.097388 0.231873 11.00000 -1.50000 H46C 2 -0.168756 0.029189 0.268614 11.00000 -1.50000 AFIX 0 C47 1 0.196687 0.036701 0.491760 11.00000 0.02880 0.03783 = 0.05294 0.02225 0.00923 0.01806 AFIX 137 H47A 2 0.225122 0.076828 0.540535 11.00000 -1.50000 H47B 2 0.272162 0.038497 0.469635 11.00000 -1.50000 H47C 2 0.133817 -0.047416 0.492057 11.00000 -1.50000 AFIX 0 C48 1 0.110606 0.410647 0.464377 11.00000 0.05366 0.03240 = 0.02827 0.00298 0.00570 0.02361 AFIX 137 H48A 2 0.145594 0.426771 0.514584 11.00000 -1.50000 H48B 2 0.026782 0.415484 0.459424 11.00000 -1.50000 H48C 2 0.171758 0.470759 0.438177 11.00000 -1.50000 AFIX 66 MOLE 2 PART 1 C49A 1 -0.443467 -0.043909 0.076028 30.50000 0.08356 0.05172 = 0.06711 0.02359 0.03963 0.03337 AFIX 43 H49A 2 -0.457715 -0.098310 0.110554 30.50000 -1.20000 AFIX 65 C50A 1 -0.540474 -0.069174 0.018008 30.50000 0.10593 0.05629 = 0.05999 0.02625 0.04638 0.05582 AFIX 43 H50A 2 -0.619626 -0.140480 0.013715 30.50000 -1.20000 AFIX 65 C51A 1 -0.519178 0.012135 -0.033594 30.50000 0.08825 0.05764 = 0.07003 0.00654 0.03584 0.04301 AFIX 43 H51A 2 -0.584082 -0.004769 -0.072413 30.50000 -1.20000 AFIX 65 C52A 1 -0.400875 0.118711 -0.027178 30.50000 0.08356 0.05172 = 0.06711 0.02359 0.03963 0.03337 AFIX 43 H52A 2 -0.386628 0.173112 -0.061703 30.50000 -1.20000 AFIX 65 C53A 1 -0.303867 0.143977 0.030842 30.50000 0.10593 0.05629 = 0.05999 0.02625 0.04638 0.05582 AFIX 43 H53A 2 -0.224715 0.215284 0.035134 30.50000 -1.20000 AFIX 65 C54A 1 -0.325161 0.062669 0.082445 30.50000 0.08825 0.05764 = 0.07003 0.00654 0.03584 0.04301 AFIX 43 H54A 2 -0.260256 0.079574 0.121263 30.50000 -1.20000 AFIX 66 PART 2 C49B 1 -0.366869 0.007736 0.100379 -30.50000 0.08356 0.05172 = 0.06711 0.02359 0.03963 0.03337 AFIX 43 H49B 2 -0.342677 -0.019801 0.141784 -30.50000 -1.20000 AFIX 65 C50B 1 -0.490851 -0.060560 0.060701 -30.50000 0.10593 0.05629 = 0.05999 0.02625 0.04638 0.05582 AFIX 43 H50B 2 -0.549612 -0.133793 0.075559 -30.50000 -1.20000 AFIX 65 C51B 1 -0.527009 -0.019403 -0.001185 -30.50000 0.08825 0.05764 = 0.07003 0.00654 0.03584 0.04301 AFIX 43 H51B 2 -0.609961 -0.065099 -0.027732 -30.50000 -1.20000 AFIX 65 C52B 1 -0.439184 0.090051 -0.023392 -30.50000 0.08356 0.05172 = 0.06711 0.02359 0.03963 0.03337 AFIX 43 H52B 2 -0.463376 0.117587 -0.064798 -30.50000 -1.20000 AFIX 65 C53B 1 -0.315201 0.158349 0.016286 -30.50000 0.10593 0.05629 = 0.05999 0.02625 0.04638 0.05582 AFIX 43 H53B 2 -0.256441 0.231581 0.001427 -30.50000 -1.20000 AFIX 65 C54B 1 -0.279042 0.117193 0.078171 -30.50000 0.08825 0.05764 = 0.07003 0.00654 0.03584 0.04301 AFIX 43 H54B 2 -0.196089 0.162889 0.104718 -30.50000 -1.20000 AFIX 0 HKLF 4 REM ah172e in P-1 REM R1 = 0.0434 for 14357 Fo > 4sig(Fo) and 0.0522 for all 16144 data REM 549 parameters refined using 0 restraints END WGHT 0.0000 9.4413 REM Highest difference peak 1.676, deepest hole -2.740, 1-sigma level 0.139 Q1 1 0.2232 0.7845 0.4270 11.00000 0.05 1.68 Q2 1 0.1167 0.2718 0.1238 11.00000 0.05 1.61 Q3 1 -0.1217 0.2876 0.0110 11.00000 0.05 1.45 Q4 1 0.4466 0.7415 0.5471 11.00000 0.05 1.17 Q5 1 0.2207 0.2352 0.2781 11.00000 0.05 1.15 Q6 1 0.4650 0.2145 0.4109 11.00000 0.05 1.12 Q7 1 0.4261 0.7140 0.1577 11.00000 0.05 1.03 Q8 1 -0.0150 0.2439 0.1123 11.00000 0.05 0.81 Q9 1 0.3778 0.2718 0.3008 11.00000 0.05 0.77 Q10 1 0.3045 0.2810 0.3208 11.00000 0.05 0.74 Q11 1 0.4845 0.5520 0.4169 11.00000 0.05 0.72 Q12 1 0.0764 0.6115 0.1492 11.00000 0.05 0.69 Q13 1 -0.2455 0.2687 -0.0319 11.00000 0.05 0.66 Q14 1 0.1329 0.1592 0.1852 11.00000 0.05 0.63 Q15 1 0.4372 0.3299 0.3783 11.00000 0.05 0.63 Q16 1 0.3560 0.2456 0.2615 11.00000 0.05 0.61 Q17 1 0.5998 0.7758 0.5537 11.00000 0.05 0.61 Q18 1 0.0826 0.9190 0.1417 11.00000 0.05 0.59 Q19 1 0.5710 0.8914 0.4311 11.00000 0.05 0.58 Q20 1 0.4620 0.7755 0.6083 11.00000 0.05 0.57 Q21 1 0.1424 0.2978 0.1900 11.00000 0.05 0.55 Q22 1 0.6350 0.7147 0.2740 11.00000 0.05 0.55 Q23 1 -0.0517 0.1660 0.0239 11.00000 0.05 0.55 Q24 1 0.4641 0.4580 0.1386 11.00000 0.05 0.54 Q25 1 0.2593 0.8100 0.4902 11.00000 0.05 0.54 ; _shelx_res_checksum 31195 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 P1 P 0.21056(10) 0.35415(9) 0.22322(6) 0.0226(2) Uani 1 1 d . . . . . P2 P 0.26071(10) 0.57032(10) 0.28856(7) 0.0257(2) Uani 1 1 d . . . . . Au1 Au 0.29552(2) 0.24452(2) 0.28195(2) 0.02166(4) Uani 1 1 d . . . . . Cl1 Cl 0.38958(11) 0.12862(11) 0.33507(7) 0.0340(3) Uani 1 1 d . . . . . Au2 Au 0.05650(5) 0.26132(4) 0.13636(3) 0.0217(1) Uani 0.3320(8) 1 d . . P A 3 Cl2 Cl -0.1195(4) 0.1647(4) 0.0477(2) 0.0413(9) Uani 0.3320(8) 1 d . . P A 3 N1 N 0.3367(3) 0.5079(3) 0.2371(2) 0.0215(7) Uani 1 1 d . . . . . N2 N 0.1424(3) 0.4291(3) 0.28269(19) 0.0190(6) Uani 1 1 d . . . . . C1 C 0.4702(4) 0.5581(4) 0.2207(2) 0.0226(8) Uani 1 1 d . . . . . C2 C 0.5033(4) 0.5093(4) 0.1585(3) 0.0266(9) Uani 1 1 d . . . . . C3 C 0.6364(5) 0.5606(5) 0.1455(3) 0.0355(11) Uani 1 1 d . . . . . H3 H 0.6601 0.5291 0.1047 0.043 Uiso 1 1 calc R U . . . C4 C 0.7330(5) 0.6563(5) 0.1915(3) 0.0402(13) Uani 1 1 d . . . . . H4 H 0.8209 0.6885 0.1819 0.048 Uiso 1 1 calc R U . . . C5 C 0.6992(4) 0.7051(4) 0.2528(3) 0.0351(11) Uani 1 1 d . . . . . H5 H 0.7651 0.7700 0.2837 0.042 Uiso 1 1 calc R U . . . C6 C 0.5682(4) 0.6583(4) 0.2684(3) 0.0261(9) Uani 1 1 d . . . . . C7 C 0.4030(5) 0.4097(4) 0.1052(3) 0.0282(9) Uani 1 1 d . . . . . C8 C 0.3132(5) 0.4347(5) 0.0588(3) 0.0344(11) Uani 1 1 d . . . . . C9 C 0.2225(6) 0.3421(6) 0.0091(3) 0.0442(13) Uani 1 1 d . . . . . H9 H 0.1624 0.3586 -0.0203 0.053 Uiso 1 1 calc R U . . . C10 C 0.2170(6) 0.2234(6) 0.0013(3) 0.0458(13) Uani 1 1 d . . . . . C11 C 0.3074(6) 0.2009(5) 0.0458(3) 0.0408(12) Uani 1 1 d . . . . . H11 H 0.3059 0.1228 0.0406 0.049 Uiso 1 1 calc R U . . . C12 C 0.4003(5) 0.2910(4) 0.0979(3) 0.0300(9) Uani 1 1 d . . . . . C13 C 0.3205(6) 0.5631(5) 0.0630(3) 0.0438(13) Uani 1 1 d . . . . . H13A H 0.2659 0.5683 0.0223 0.066 Uiso 1 1 calc R U . . . H13B H 0.4109 0.6217 0.0623 0.066 Uiso 1 1 calc R U . . . H13C H 0.2893 0.5810 0.1069 0.066 Uiso 1 1 calc R U . . . C14 C 0.1187(9) 0.1247(7) -0.0564(4) 0.074(2) Uani 1 1 d . . . . . H14A H 0.1469 0.0601 -0.0653 0.111 Uiso 1 1 calc R U . . . H14B H 0.1147 0.1603 -0.1002 0.111 Uiso 1 1 calc R U . . . H14C H 0.0324 0.0911 -0.0402 0.111 Uiso 1 1 calc R U . . . C15 C 0.4989(5) 0.2618(5) 0.1429(3) 0.0343(10) Uani 1 1 d . . . . . H15A H 0.4647 0.1741 0.1432 0.051 Uiso 1 1 calc R U . . . H15B H 0.5131 0.3012 0.1915 0.051 Uiso 1 1 calc R U . . . H15C H 0.5815 0.2914 0.1226 0.051 Uiso 1 1 calc R U . . . C16 C 0.5295(4) 0.7100(4) 0.3317(3) 0.0259(9) Uani 1 1 d . . . . . C17 C 0.4997(4) 0.8125(4) 0.3283(3) 0.0266(9) Uani 1 1 d . . . . . C18 C 0.4491(4) 0.8505(4) 0.3864(3) 0.0327(10) Uani 1 1 d . . . . . H18 H 0.4285 0.9175 0.3839 0.039 Uiso 1 1 calc R U . . . C19 C 0.4288(5) 0.7910(4) 0.4477(3) 0.0335(10) Uani 1 1 d . . . . . C20 C 0.4641(5) 0.6936(4) 0.4520(3) 0.0344(10) Uani 1 1 d . . . . . H20 H 0.4545 0.6557 0.4940 0.041 Uiso 1 1 calc R U . . . C21 C 0.5134(4) 0.6513(4) 0.3952(3) 0.0290(9) Uani 1 1 d . . . . . C22 C 0.5098(5) 0.8737(4) 0.2601(3) 0.0373(11) Uani 1 1 d . . . . . H22A H 0.5141 0.9547 0.2713 0.056 Uiso 1 1 calc R U . . . H22B H 0.4332 0.8251 0.2258 0.056 Uiso 1 1 calc R U . . . H22C H 0.5886 0.8802 0.2399 0.056 Uiso 1 1 calc R U . . . C23 C 0.3683(6) 0.8298(6) 0.5090(3) 0.0435(13) Uani 1 1 d . . . . . H23A H 0.4272 0.8498 0.5531 0.065 Uiso 1 1 calc R U . . . H23B H 0.2846 0.7633 0.5143 0.065 Uiso 1 1 calc R U . . . H23C H 0.3547 0.9008 0.4986 0.065 Uiso 1 1 calc R U . . . C24 C 0.5442(6) 0.5413(4) 0.4002(3) 0.0365(11) Uani 1 1 d . . . . . H24A H 0.5628 0.5337 0.4502 0.055 Uiso 1 1 calc R U . . . H24B H 0.6202 0.5524 0.3758 0.055 Uiso 1 1 calc R U . . . H24C H 0.4691 0.4679 0.3780 0.055 Uiso 1 1 calc R U . . . C25 C 0.0058(4) 0.3915(4) 0.2936(2) 0.0219(8) Uani 1 1 d . . . . . C26 C -0.0615(4) 0.4597(4) 0.2692(3) 0.0261(9) Uani 1 1 d . . . . . C27 C -0.1971(4) 0.4156(5) 0.2762(3) 0.0387(12) Uani 1 1 d . . . . . H27 H -0.2436 0.4594 0.2604 0.046 Uiso 1 1 calc R U . . . C28 C -0.2632(5) 0.3082(5) 0.3062(3) 0.0433(14) Uani 1 1 d . . . . . H28 H -0.3542 0.2778 0.3083 0.052 Uiso 1 1 calc R U . . . C29 C -0.1928(4) 0.2458(5) 0.3332(3) 0.0336(11) Uani 1 1 d . . . . . H29 H -0.2374 0.1744 0.3542 0.040 Uiso 1 1 calc R U . . . C30 C -0.0569(4) 0.2878(4) 0.3294(3) 0.0253(8) Uani 1 1 d . . . . . C31 C 0.0074(4) 0.5782(4) 0.2388(2) 0.0241(8) Uani 1 1 d . . . . . C32 C 0.0178(4) 0.5814(4) 0.1639(2) 0.0255(8) Uani 1 1 d . . . . . C33 C 0.0829(5) 0.6951(5) 0.1393(3) 0.0319(10) Uani 1 1 d . . . . . H33 H 0.0897 0.6973 0.0901 0.038 Uiso 1 1 calc R U . . . C34 C 0.1383(4) 0.8054(4) 0.1848(3) 0.0290(9) Uani 1 1 d . . . . . C35 C 0.1262(4) 0.8012(4) 0.2578(3) 0.0296(9) Uani 1 1 d . . . . . H35 H 0.1627 0.8744 0.2891 0.036 Uiso 1 1 calc R U . . . C36 C 0.0605(4) 0.6895(4) 0.2856(3) 0.0270(9) Uani 1 1 d . . . . . C37 C -0.0431(7) 0.4657(6) 0.1130(3) 0.0524(16) Uani 1 1 d . . . . . H37A H -0.0168 0.4829 0.0659 0.079 Uiso 1 1 calc R U . . . H37B H -0.1382 0.4326 0.1103 0.079 Uiso 1 1 calc R U . . . H37C H -0.0139 0.4068 0.1298 0.079 Uiso 1 1 calc R U . . . C38 C 0.2109(5) 0.9267(5) 0.1567(3) 0.0413(12) Uani 1 1 d . . . . . H38A H 0.1741 0.9826 0.1720 0.062 Uiso 1 1 calc R U . . . H38B H 0.2015 0.9140 0.1048 0.062 Uiso 1 1 calc R U . . . H38C H 0.3034 0.9610 0.1752 0.062 Uiso 1 1 calc R U . . . C39 C 0.0489(6) 0.6899(5) 0.3648(3) 0.0409(12) Uani 1 1 d . . . . . H39A H 0.1050 0.7707 0.3896 0.061 Uiso 1 1 calc R U . . . H39B H 0.0761 0.6307 0.3832 0.061 Uiso 1 1 calc R U . . . H39C H -0.0417 0.6688 0.3726 0.061 Uiso 1 1 calc R U . . . C40 C 0.0152(4) 0.2254(4) 0.3676(2) 0.0219(8) Uani 1 1 d . . . . . C41 C -0.0013(4) 0.1073(4) 0.3411(3) 0.0271(9) Uani 1 1 d . . . . . C42 C 0.0566(4) 0.0473(4) 0.3825(3) 0.0288(9) Uani 1 1 d . . . . . H42 H 0.0447 -0.0317 0.3652 0.035 Uiso 1 1 calc R U . . . C43 C 0.1323(4) 0.1029(4) 0.4495(3) 0.0275(9) Uani 1 1 d . . . . . C44 C 0.1482(4) 0.2200(4) 0.4736(3) 0.0299(9) Uani 1 1 d . . . . . H44 H 0.1990 0.2585 0.5178 0.036 Uiso 1 1 calc R U . . . C45 C 0.0913(4) 0.2834(4) 0.4345(2) 0.0250(8) Uani 1 1 d . . . . . C46 C -0.0772(6) 0.0449(5) 0.2682(3) 0.0455(14) Uani 1 1 d . . . . . H46A H -0.0710 -0.0318 0.2575 0.068 Uiso 1 1 calc R U . . . H46B H -0.0402 0.0974 0.2319 0.068 Uiso 1 1 calc R U . . . H46C H -0.1688 0.0292 0.2686 0.068 Uiso 1 1 calc R U . . . C47 C 0.1967(5) 0.0367(5) 0.4918(3) 0.0373(11) Uani 1 1 d . . . . . H47A H 0.2251 0.0768 0.5405 0.056 Uiso 1 1 calc R U . . . H47B H 0.2722 0.0385 0.4696 0.056 Uiso 1 1 calc R U . . . H47C H 0.1338 -0.0474 0.4921 0.056 Uiso 1 1 calc R U . . . C48 C 0.1106(6) 0.4106(5) 0.4644(3) 0.0363(11) Uani 1 1 d . . . . . H48A H 0.1456 0.4268 0.5146 0.054 Uiso 1 1 calc R U . . . H48B H 0.0268 0.4155 0.4594 0.054 Uiso 1 1 calc R U . . . H48C H 0.1718 0.4708 0.4382 0.054 Uiso 1 1 calc R U . . . C49A C -0.443(3) -0.0439(19) 0.0760(13) 0.063(5) Uani 0.247(10) 1 d G . P B 1 H49A H -0.4577 -0.0983 0.1106 0.076 Uiso 0.247(10) 1 calc R U P B 1 C50A C -0.540(2) -0.0692(17) 0.0180(16) 0.064(5) Uani 0.247(10) 1 d G . P B 1 H50A H -0.6196 -0.1405 0.0137 0.076 Uiso 0.247(10) 1 calc R U P B 1 C51A C -0.519(2) 0.012(2) -0.0336(13) 0.066(5) Uani 0.247(10) 1 d G . P B 1 H51A H -0.5841 -0.0048 -0.0724 0.080 Uiso 0.247(10) 1 calc R U P B 1 C52A C -0.401(3) 0.119(2) -0.0272(14) 0.063(5) Uani 0.247(10) 1 d G . P B 1 H52A H -0.3866 0.1731 -0.0617 0.076 Uiso 0.247(10) 1 calc R U P B 1 C53A C -0.304(2) 0.1440(19) 0.0308(17) 0.064(5) Uani 0.247(10) 1 d G . P B 1 H53A H -0.2247 0.2153 0.0351 0.076 Uiso 0.247(10) 1 calc R U P B 1 C54A C -0.325(2) 0.063(2) 0.0824(13) 0.066(5) Uani 0.247(10) 1 d G . P B 1 H54A H -0.2603 0.0796 0.1213 0.080 Uiso 0.247(10) 1 calc R U P B 1 C49B C -0.367(3) 0.008(2) 0.1004(11) 0.063(5) Uani 0.253(10) 1 d G . P B 2 H49B H -0.3427 -0.0198 0.1418 0.076 Uiso 0.253(10) 1 calc R U P B 2 C50B C -0.491(2) -0.0606(17) 0.0607(14) 0.064(5) Uani 0.253(10) 1 d G . P B 2 H50B H -0.5496 -0.1338 0.0756 0.076 Uiso 0.253(10) 1 calc R U P B 2 C51B C -0.527(2) -0.019(2) -0.0012(14) 0.066(5) Uani 0.253(10) 1 d G . P B 2 H51B H -0.6100 -0.0651 -0.0277 0.080 Uiso 0.253(10) 1 calc R U P B 2 C52B C -0.439(3) 0.090(3) -0.0234(15) 0.063(5) Uani 0.253(10) 1 d G . P B 2 H52B H -0.4634 0.1176 -0.0648 0.076 Uiso 0.253(10) 1 calc R U P B 2 C53B C -0.315(2) 0.158(2) 0.0163(16) 0.064(5) Uani 0.253(10) 1 d G . P B 2 H53B H -0.2564 0.2316 0.0014 0.076 Uiso 0.253(10) 1 calc R U P B 2 C54B C -0.279(2) 0.117(2) 0.0782(13) 0.066(5) Uani 0.253(10) 1 d G . P B 2 H54B H -0.1961 0.1629 0.1047 0.080 Uiso 0.253(10) 1 calc R U P B 2 loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 P1 0.0171(4) 0.0169(4) 0.0337(6) 0.0029(4) 0.0029(4) 0.0072(4) P2 0.0152(4) 0.0188(5) 0.0401(7) -0.0025(4) 0.0082(4) 0.0045(4) Au1 0.01692(7) 0.01716(7) 0.03373(9) 0.00862(5) 0.00772(5) 0.00834(5) Cl1 0.0244(5) 0.0321(5) 0.0543(7) 0.0224(5) 0.0114(5) 0.0165(4) Au2 0.0231(2) 0.0190(2) 0.0208(2) -0.00047(16) 0.00017(16) 0.00778(17) Cl2 0.044(2) 0.0353(18) 0.0350(19) -0.0108(15) -0.0129(16) 0.0130(16) N1 0.0174(14) 0.0157(14) 0.0330(19) 0.0064(13) 0.0099(13) 0.0068(12) N2 0.0138(13) 0.0183(14) 0.0243(17) 0.0058(12) 0.0052(12) 0.0052(11) C1 0.0168(16) 0.0197(17) 0.036(2) 0.0148(16) 0.0118(15) 0.0095(14) C2 0.0258(19) 0.0244(19) 0.039(2) 0.0178(18) 0.0176(18) 0.0148(16) C3 0.032(2) 0.040(3) 0.051(3) 0.026(2) 0.026(2) 0.024(2) C4 0.022(2) 0.039(3) 0.072(4) 0.032(3) 0.024(2) 0.018(2) C5 0.0176(18) 0.024(2) 0.065(3) 0.018(2) 0.007(2) 0.0074(16) C6 0.0187(17) 0.0211(18) 0.043(3) 0.0161(17) 0.0091(17) 0.0101(15) C7 0.033(2) 0.032(2) 0.030(2) 0.0140(18) 0.0169(18) 0.0205(19) C8 0.037(2) 0.041(3) 0.037(3) 0.023(2) 0.017(2) 0.022(2) C9 0.042(3) 0.054(3) 0.038(3) 0.025(3) 0.008(2) 0.018(3) C10 0.055(3) 0.043(3) 0.035(3) 0.017(2) 0.009(2) 0.014(3) C11 0.053(3) 0.035(3) 0.033(3) 0.012(2) 0.015(2) 0.015(2) C12 0.038(2) 0.032(2) 0.031(2) 0.0162(19) 0.0196(19) 0.021(2) C13 0.052(3) 0.044(3) 0.050(3) 0.022(3) 0.011(3) 0.032(3) C14 0.087(6) 0.049(4) 0.062(5) 0.014(3) -0.013(4) 0.009(4) C15 0.045(3) 0.033(2) 0.040(3) 0.016(2) 0.020(2) 0.028(2) C16 0.0158(16) 0.0155(16) 0.043(3) 0.0047(16) -0.0013(16) 0.0045(14) C17 0.0166(17) 0.0148(16) 0.045(3) 0.0038(16) -0.0036(16) 0.0044(14) C18 0.027(2) 0.0187(18) 0.050(3) -0.0023(18) -0.009(2) 0.0117(16) C19 0.031(2) 0.029(2) 0.038(3) -0.0055(19) -0.0113(19) 0.0153(19) C20 0.040(3) 0.029(2) 0.035(3) 0.0002(19) -0.006(2) 0.018(2) C21 0.029(2) 0.0182(18) 0.038(3) 0.0002(17) -0.0046(18) 0.0102(16) C22 0.029(2) 0.025(2) 0.062(4) 0.017(2) 0.009(2) 0.0135(18) C23 0.055(3) 0.050(3) 0.034(3) -0.002(2) -0.007(2) 0.035(3) C24 0.050(3) 0.027(2) 0.037(3) 0.0029(19) -0.007(2) 0.023(2) C25 0.0136(15) 0.0238(18) 0.029(2) 0.0097(16) 0.0051(14) 0.0068(14) C26 0.0165(17) 0.030(2) 0.034(2) 0.0163(18) 0.0060(16) 0.0089(15) C27 0.0180(19) 0.042(3) 0.062(3) 0.030(3) 0.010(2) 0.0142(19) C28 0.0173(19) 0.049(3) 0.069(4) 0.035(3) 0.015(2) 0.013(2) C29 0.0197(19) 0.035(2) 0.048(3) 0.023(2) 0.0134(19) 0.0087(17) C30 0.0193(17) 0.0251(19) 0.033(2) 0.0119(17) 0.0090(16) 0.0090(15) C31 0.0140(15) 0.0272(19) 0.032(2) 0.0145(17) 0.0040(15) 0.0079(15) C32 0.0222(18) 0.028(2) 0.022(2) 0.0101(16) -0.0036(15) 0.0061(16) C33 0.029(2) 0.040(3) 0.030(2) 0.019(2) 0.0079(18) 0.0141(19) C34 0.0225(19) 0.029(2) 0.039(3) 0.0177(19) 0.0090(17) 0.0114(17) C35 0.028(2) 0.029(2) 0.038(3) 0.0106(19) 0.0089(18) 0.0165(18) C36 0.027(2) 0.032(2) 0.031(2) 0.0127(18) 0.0108(17) 0.0189(18) C37 0.059(4) 0.044(3) 0.028(3) 0.005(2) -0.009(3) -0.001(3) C38 0.037(3) 0.034(3) 0.051(3) 0.021(2) 0.007(2) 0.010(2) C39 0.060(3) 0.037(3) 0.038(3) 0.012(2) 0.019(2) 0.029(3) C40 0.0184(16) 0.0228(18) 0.027(2) 0.0122(15) 0.0091(15) 0.0087(14) C41 0.0204(18) 0.0202(18) 0.037(2) 0.0089(17) 0.0072(17) 0.0031(15) C42 0.0236(19) 0.0193(18) 0.044(3) 0.0099(18) 0.0132(18) 0.0070(15) C43 0.0214(18) 0.030(2) 0.037(2) 0.0169(18) 0.0126(17) 0.0128(16) C44 0.027(2) 0.032(2) 0.032(2) 0.0089(19) 0.0069(18) 0.0132(18) C45 0.028(2) 0.0230(19) 0.027(2) 0.0069(16) 0.0099(16) 0.0127(16) C46 0.050(3) 0.020(2) 0.052(3) 0.004(2) -0.012(3) 0.004(2) C47 0.029(2) 0.038(3) 0.053(3) 0.022(2) 0.009(2) 0.018(2) C48 0.054(3) 0.032(2) 0.028(2) 0.0030(19) 0.006(2) 0.024(2) C49A 0.084(16) 0.052(12) 0.067(11) 0.024(8) 0.040(10) 0.033(11) C50A 0.106(12) 0.056(8) 0.060(11) 0.026(8) 0.046(10) 0.056(9) C51A 0.088(14) 0.058(12) 0.070(12) 0.007(11) 0.036(11) 0.043(11) C52A 0.084(16) 0.052(12) 0.067(11) 0.024(8) 0.040(10) 0.033(11) C53A 0.106(12) 0.056(8) 0.060(11) 0.026(8) 0.046(10) 0.056(9) C54A 0.088(14) 0.058(12) 0.070(12) 0.007(11) 0.036(11) 0.043(11) C49B 0.084(16) 0.052(12) 0.067(11) 0.024(8) 0.040(10) 0.033(11) C50B 0.106(12) 0.056(8) 0.060(11) 0.026(8) 0.046(10) 0.056(9) C51B 0.088(14) 0.058(12) 0.070(12) 0.007(11) 0.036(11) 0.043(11) C52B 0.084(16) 0.052(12) 0.067(11) 0.024(8) 0.040(10) 0.033(11) C53B 0.106(12) 0.056(8) 0.060(11) 0.026(8) 0.046(10) 0.056(9) C54B 0.088(14) 0.058(12) 0.070(12) 0.007(11) 0.036(11) 0.043(11) loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 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' 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 N1 P1 N2 78.05(16) . . N1 P1 Au2 130.35(13) . . N2 P1 Au2 104.39(12) . . N1 P1 Au1 105.35(12) . . N2 P1 Au1 111.44(12) . . Au2 P1 Au1 118.50(5) . . N1 P1 P2 39.28(11) . . N2 P1 P2 38.84(11) . . Au2 P1 P2 123.39(5) . . Au1 P1 P2 115.83(6) . . N2 P2 N1 85.33(17) . . N2 P2 P1 42.77(12) . . N1 P2 P1 42.64(12) . . P1 Au1 Cl1 175.80(5) . . P1 Au2 Cl2 175.85(12) . . C1 N1 P2 130.1(3) . . C1 N1 P1 131.0(3) . . P2 N1 P1 98.07(17) . . C25 N2 P2 128.0(3) . . C25 N2 P1 128.2(3) . . P2 N2 P1 98.38(17) . . C2 C1 C6 121.2(4) . . C2 C1 N1 120.4(4) . . C6 C1 N1 118.4(4) . . C3 C2 C1 118.1(5) . . C3 C2 C7 119.1(4) . . C1 C2 C7 122.8(4) . . C4 C3 C2 121.7(5) . . C4 C3 H3 119.2 . . C2 C3 H3 119.2 . . C3 C4 C5 120.0(4) . . C3 C4 H4 120.0 . . C5 C4 H4 120.0 . . C4 C5 C6 121.0(5) . . C4 C5 H5 119.5 . . C6 C5 H5 119.5 . . C5 C6 C1 118.1(4) . . C5 C6 C16 122.1(4) . . C1 C6 C16 119.8(3) . . C12 C7 C8 119.5(5) . . C12 C7 C2 120.3(4) . . C8 C7 C2 120.1(4) . . C9 C8 C7 119.4(5) . . C9 C8 C13 120.5(5) . . C7 C8 C13 120.1(5) . . C8 C9 C10 122.1(5) . . C8 C9 H9 118.9 . . C10 C9 H9 118.9 . . C11 C10 C9 117.9(6) . . C11 C10 C14 121.5(6) . . C9 C10 C14 120.6(6) . . C10 C11 C12 122.3(5) . . C10 C11 H11 118.8 . . C12 C11 H11 118.8 . . C11 C12 C7 118.7(5) . . C11 C12 C15 119.7(4) . . C7 C12 C15 121.6(5) . . 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 . . C17 C16 C21 119.5(4) . . C17 C16 C6 120.8(4) . . C21 C16 C6 119.5(4) . . C18 C17 C16 119.2(4) . . C18 C17 C22 119.7(4) . . C16 C17 C22 120.9(4) . . C19 C18 C17 121.5(4) . . C19 C18 H18 119.2 . . C17 C18 H18 119.2 . . C18 C19 C20 118.8(5) . . C18 C19 C23 120.9(4) . . C20 C19 C23 120.2(5) . . C21 C20 C19 121.8(5) . . C21 C20 H20 119.1 . . C19 C20 H20 119.1 . . C20 C21 C16 119.0(4) . . C20 C21 C24 120.3(4) . . C16 C21 C24 120.6(4) . . 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 . . C30 C25 C26 121.6(3) . . C30 C25 N2 118.9(3) . . C26 C25 N2 119.6(3) . . C27 C26 C25 118.0(4) . . C27 C26 C31 119.6(4) . . C25 C26 C31 122.3(3) . . C28 C27 C26 121.2(4) . . C28 C27 H27 119.4 . . C26 C27 H27 119.4 . . C27 C28 C29 119.6(4) . . C27 C28 H28 120.2 . . C29 C28 H28 120.2 . . C28 C29 C30 121.5(4) . . C28 C29 H29 119.3 . . C30 C29 H29 119.3 . . C29 C30 C25 117.9(4) . . C29 C30 C40 118.4(4) . . C25 C30 C40 123.6(3) . . C36 C31 C32 119.4(4) . . C36 C31 C26 119.0(4) . . C32 C31 C26 121.5(4) . . C33 C32 C31 118.5(4) . . C33 C32 C37 121.1(4) . . C31 C32 C37 120.4(4) . . C34 C33 C32 122.9(4) . . C34 C33 H33 118.6 . . C32 C33 H33 118.6 . . C35 C34 C33 118.1(4) . . C35 C34 C38 120.4(5) . . C33 C34 C38 121.5(5) . . C34 C35 C36 121.6(5) . . C34 C35 H35 119.2 . . C36 C35 H35 119.2 . . C35 C36 C31 119.5(4) . . C35 C36 C39 119.6(4) . . C31 C36 C39 120.9(4) . . C32 C37 H37A 109.5 . . C32 C37 H37B 109.5 . . H37A C37 H37B 109.5 . . C32 C37 H37C 109.5 . . H37A C37 H37C 109.5 . . H37B C37 H37C 109.5 . . C34 C38 H38A 109.5 . . C34 C38 H38B 109.5 . . H38A C38 H38B 109.5 . . C34 C38 H38C 109.5 . . H38A C38 H38C 109.5 . . H38B C38 H38C 109.5 . . C36 C39 H39A 109.5 . . C36 C39 H39B 109.5 . . H39A C39 H39B 109.5 . . C36 C39 H39C 109.5 . . H39A C39 H39C 109.5 . . H39B C39 H39C 109.5 . . C41 C40 C45 120.3(4) . . C41 C40 C30 121.1(4) . . C45 C40 C30 118.4(4) . . C42 C41 C40 119.1(4) . . C42 C41 C46 119.4(4) . . C40 C41 C46 121.6(4) . . C41 C42 C43 121.8(4) . . C41 C42 H42 119.1 . . C43 C42 H42 119.1 . . C44 C43 C42 117.7(4) . . C44 C43 C47 122.0(5) . . C42 C43 C47 120.2(4) . . C43 C44 C45 122.7(5) . . C43 C44 H44 118.7 . . C45 C44 H44 118.7 . . C44 C45 C40 118.5(4) . . C44 C45 C48 120.1(4) . . C40 C45 C48 121.4(4) . . C41 C46 H46A 109.5 . . C41 C46 H46B 109.5 . . H46A C46 H46B 109.5 . . C41 C46 H46C 109.5 . . H46A C46 H46C 109.5 . . H46B C46 H46C 109.5 . . C43 C47 H47A 109.5 . . C43 C47 H47B 109.5 . . H47A C47 H47B 109.5 . . C43 C47 H47C 109.5 . . H47A C47 H47C 109.5 . . H47B C47 H47C 109.5 . . C45 C48 H48A 109.5 . . C45 C48 H48B 109.5 . . H48A C48 H48B 109.5 . . C45 C48 H48C 109.5 . . H48A C48 H48C 109.5 . . H48B C48 H48C 109.5 . . C50A C49A C54A 120.0 . . C50A C49A H49A 120.0 . . C54A C49A H49A 120.0 . . C51A C50A C49A 120.0 . . C51A C50A H50A 120.0 . . C49A C50A H50A 120.0 . . C52A C51A C50A 120.0 . . C52A C51A H51A 120.0 . . C50A C51A H51A 120.0 . . C51A C52A C53A 120.0 . . C51A C52A H52A 120.0 . . C53A C52A H52A 120.0 . . C54A C53A C52A 120.0 . . C54A C53A H53A 120.0 . . C52A C53A H53A 120.0 . . C53A C54A C49A 120.0 . . C53A C54A H54A 120.0 . . C49A C54A H54A 120.0 . . C50B C49B C54B 120.0 . . C50B C49B H49B 120.0 . . C54B C49B H49B 120.0 . . C49B C50B C51B 120.0 . . C49B C50B H50B 120.0 . . C51B C50B H50B 120.0 . . C50B C51B C52B 120.0 . . C50B C51B H51B 120.0 . . C52B C51B H51B 120.0 . . C53B C52B C51B 120.0 . . C53B C52B H52B 120.0 . . C51B C52B H52B 120.0 . . C52B C53B C54B 120.0 . . C52B C53B H53B 120.0 . . C54B C53B H53B 120.0 . . C53B C54B C49B 120.0 . . C53B C54B H54B 120.0 . . C49B C54B H54B 120.0 . . loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 P1 N1 1.776(3) . P1 N2 1.781(3) . P1 Au2 2.1240(13) . P1 Au1 2.2278(12) . P1 P2 2.5953(18) . P2 N2 1.645(3) . P2 N1 1.660(3) . Au1 Cl1 2.3068(12) . Au2 Cl2 2.288(4) . N1 C1 1.424(5) . N2 C25 1.434(5) . C1 C2 1.404(6) . C1 C6 1.421(6) . C2 C3 1.399(6) . C2 C7 1.481(7) . C3 C4 1.373(8) . C3 H3 0.9300 . C4 C5 1.394(8) . C4 H4 0.9300 . C5 C6 1.394(6) . C5 H5 0.9300 . C6 C16 1.470(7) . C7 C12 1.410(6) . C7 C8 1.418(6) . C8 C9 1.368(8) . C8 C13 1.508(7) . C9 C10 1.399(9) . C9 H9 0.9300 . C10 C11 1.385(8) . C10 C14 1.516(9) . C11 C12 1.390(8) . C11 H11 0.9300 . C12 C15 1.507(7) . C13 H13A 0.9600 . C13 H13B 0.9600 . C13 H13C 0.9600 . C14 H14A 0.9600 . C14 H14B 0.9600 . C14 H14C 0.9600 . C15 H15A 0.9600 . C15 H15B 0.9600 . C15 H15C 0.9600 . C16 C17 1.410(5) . C16 C21 1.413(7) . C17 C18 1.393(7) . C17 C22 1.508(7) . C18 C19 1.382(7) . C18 H18 0.9300 . C19 C20 1.390(6) . C19 C23 1.512(8) . C20 C21 1.388(7) . C20 H20 0.9300 . C21 C24 1.509(6) . C22 H22A 0.9600 . C22 H22B 0.9600 . C22 H22C 0.9600 . C23 H23A 0.9600 . C23 H23B 0.9600 . C23 H23C 0.9600 . C24 H24A 0.9600 . C24 H24B 0.9600 . C24 H24C 0.9600 . C25 C30 1.401(5) . C25 C26 1.405(5) . C26 C27 1.400(6) . C26 C31 1.489(6) . C27 C28 1.379(7) . C27 H27 0.9300 . C28 C29 1.389(7) . C28 H28 0.9300 . C29 C30 1.394(6) . C29 H29 0.9300 . C30 C40 1.492(6) . C31 C36 1.406(7) . C31 C32 1.417(6) . C32 C33 1.388(6) . C32 C37 1.483(7) . C33 C34 1.385(7) . C33 H33 0.9300 . C34 C35 1.384(7) . C34 C38 1.502(6) . C35 C36 1.398(6) . C35 H35 0.9300 . C36 C39 1.495(7) . C37 H37A 0.9600 . C37 H37B 0.9600 . C37 H37C 0.9600 . C38 H38A 0.9600 . C38 H38B 0.9600 . C38 H38C 0.9600 . C39 H39A 0.9600 . C39 H39B 0.9600 . C39 H39C 0.9600 . C40 C41 1.398(6) . C40 C45 1.403(6) . C41 C42 1.393(6) . C41 C46 1.504(7) . C42 C43 1.399(7) . C42 H42 0.9300 . C43 C44 1.377(7) . C43 C47 1.506(6) . C44 C45 1.394(6) . C44 H44 0.9300 . C45 C48 1.507(6) . C46 H46A 0.9600 . C46 H46B 0.9600 . C46 H46C 0.9600 . C47 H47A 0.9600 . C47 H47B 0.9600 . C47 H47C 0.9600 . C48 H48A 0.9600 . C48 H48B 0.9600 . C48 H48C 0.9600 . C49A C50A 1.3900 . C49A C54A 1.3900 . C49A H49A 0.9300 . C50A C51A 1.3900 . C50A H50A 0.9300 . C51A C52A 1.3900 . C51A H51A 0.9300 . C52A C53A 1.3900 . C52A H52A 0.9300 . C53A C54A 1.3900 . C53A H53A 0.9300 . C54A H54A 0.9300 . C49B C50B 1.3900 . C49B C54B 1.3900 . C49B H49B 0.9300 . C50B C51B 1.3900 . C50B H50B 0.9300 . C51B C52B 1.3900 . C51B H51B 0.9300 . C52B C53B 1.3900 . C52B H52B 0.9300 . C53B C54B 1.3900 . C53B H53B 0.9300 . C54B H54B 0.9300 . 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 C1 -166.9(4) . . . . P1 P2 N1 C1 -170.1(5) . . . . N2 P2 N1 P1 3.16(18) . . . . N2 P1 N1 C1 167.0(4) . . . . Au2 P1 N1 C1 -94.2(4) . . . . Au1 P1 N1 C1 57.8(4) . . . . P2 P1 N1 C1 170.0(5) . . . . N2 P1 N1 P2 -2.97(17) . . . . Au2 P1 N1 P2 95.86(19) . . . . Au1 P1 N1 P2 -112.20(14) . . . . N1 P2 N2 C25 -158.5(4) . . . . P1 P2 N2 C25 -155.4(4) . . . . N1 P2 N2 P1 -3.15(18) . . . . N1 P1 N2 C25 158.3(4) . . . . Au2 P1 N2 C25 29.3(3) . . . . Au1 P1 N2 C25 -99.7(3) . . . . P2 P1 N2 C25 155.3(4) . . . . N1 P1 N2 P2 3.00(17) . . . . Au2 P1 N2 P2 -125.97(13) . . . . Au1 P1 N2 P2 104.99(14) . . . . P2 N1 C1 C2 -158.2(3) . . . . P1 N1 C1 C2 34.8(6) . . . . P2 N1 C1 C6 21.6(5) . . . . P1 N1 C1 C6 -145.3(3) . . . . C6 C1 C2 C3 1.3(6) . . . . N1 C1 C2 C3 -178.9(4) . . . . C6 C1 C2 C7 -176.5(4) . . . . N1 C1 C2 C7 3.3(6) . . . . C1 C2 C3 C4 -0.3(6) . . . . C7 C2 C3 C4 177.5(4) . . . . C2 C3 C4 C5 -0.4(7) . . . . C3 C4 C5 C6 0.1(7) . . . . C4 C5 C6 C1 0.8(6) . . . . C4 C5 C6 C16 -178.6(4) . . . . C2 C1 C6 C5 -1.5(6) . . . . N1 C1 C6 C5 178.7(4) . . . . C2 C1 C6 C16 177.9(4) . . . . N1 C1 C6 C16 -1.9(5) . . . . C3 C2 C7 C12 71.0(5) . . . . C1 C2 C7 C12 -111.3(5) . . . . C3 C2 C7 C8 -105.8(5) . . . . C1 C2 C7 C8 71.8(6) . . . . C12 C7 C8 C9 2.2(7) . . . . C2 C7 C8 C9 179.0(4) . . . . C12 C7 C8 C13 -176.3(4) . . . . C2 C7 C8 C13 0.6(7) . . . . C7 C8 C9 C10 -1.6(8) . . . . C13 C8 C9 C10 176.8(5) . . . . C8 C9 C10 C11 0.0(8) . . . . C8 C9 C10 C14 -177.5(6) . . . . C9 C10 C11 C12 1.1(8) . . . . C14 C10 C11 C12 178.5(6) . . . . C10 C11 C12 C7 -0.5(7) . . . . C10 C11 C12 C15 -178.0(5) . . . . C8 C7 C12 C11 -1.1(6) . . . . C2 C7 C12 C11 -178.0(4) . . . . C8 C7 C12 C15 176.3(4) . . . . C2 C7 C12 C15 -0.5(6) . . . . C5 C6 C16 C17 85.4(5) . . . . C1 C6 C16 C17 -94.0(5) . . . . C5 C6 C16 C21 -98.8(5) . . . . C1 C6 C16 C21 81.8(5) . . . . C21 C16 C17 C18 -2.9(6) . . . . C6 C16 C17 C18 172.8(4) . . . . C21 C16 C17 C22 -177.2(4) . . . . C6 C16 C17 C22 -1.4(6) . . . . C16 C17 C18 C19 0.7(6) . . . . C22 C17 C18 C19 175.1(4) . . . . C17 C18 C19 C20 2.2(7) . . . . C17 C18 C19 C23 -177.4(4) . . . . C18 C19 C20 C21 -3.0(7) . . . . C23 C19 C20 C21 176.6(5) . . . . C19 C20 C21 C16 0.8(7) . . . . C19 C20 C21 C24 -176.9(5) . . . . C17 C16 C21 C20 2.1(6) . . . . C6 C16 C21 C20 -173.7(4) . . . . C17 C16 C21 C24 179.8(4) . . . . C6 C16 C21 C24 4.0(6) . . . . P2 N2 C25 C30 -141.0(4) . . . . P1 N2 C25 C30 70.7(5) . . . . P2 N2 C25 C26 38.3(6) . . . . P1 N2 C25 C26 -110.0(4) . . . . C30 C25 C26 C27 -5.1(7) . . . . N2 C25 C26 C27 175.6(5) . . . . C30 C25 C26 C31 172.7(4) . . . . N2 C25 C26 C31 -6.6(7) . . . . C25 C26 C27 C28 -0.1(9) . . . . C31 C26 C27 C28 -177.9(5) . . . . C26 C27 C28 C29 3.2(10) . . . . C27 C28 C29 C30 -1.3(9) . . . . C28 C29 C30 C25 -3.6(8) . . . . C28 C29 C30 C40 172.4(5) . . . . C26 C25 C30 C29 6.9(7) . . . . N2 C25 C30 C29 -173.9(4) . . . . C26 C25 C30 C40 -168.9(4) . . . . N2 C25 C30 C40 10.4(7) . . . . C27 C26 C31 C36 86.9(6) . . . . C25 C26 C31 C36 -90.9(5) . . . . C27 C26 C31 C32 -91.7(6) . . . . C25 C26 C31 C32 90.6(5) . . . . C36 C31 C32 C33 1.2(6) . . . . C26 C31 C32 C33 179.8(4) . . . . C36 C31 C32 C37 -177.0(5) . . . . C26 C31 C32 C37 1.5(7) . . . . C31 C32 C33 C34 0.1(7) . . . . C37 C32 C33 C34 178.4(5) . . . . C32 C33 C34 C35 -0.8(7) . . . . C32 C33 C34 C38 178.6(4) . . . . C33 C34 C35 C36 0.1(6) . . . . C38 C34 C35 C36 -179.3(4) . . . . C34 C35 C36 C31 1.2(6) . . . . C34 C35 C36 C39 -179.4(4) . . . . C32 C31 C36 C35 -1.9(6) . . . . C26 C31 C36 C35 179.5(4) . . . . C32 C31 C36 C39 178.8(4) . . . . C26 C31 C36 C39 0.2(6) . . . . C29 C30 C40 C41 73.1(6) . . . . C25 C30 C40 C41 -111.2(5) . . . . C29 C30 C40 C45 -101.4(5) . . . . C25 C30 C40 C45 74.3(6) . . . . C45 C40 C41 C42 1.2(6) . . . . C30 C40 C41 C42 -173.2(4) . . . . C45 C40 C41 C46 -177.3(4) . . . . C30 C40 C41 C46 8.3(6) . . . . C40 C41 C42 C43 -0.9(6) . . . . C46 C41 C42 C43 177.7(4) . . . . C41 C42 C43 C44 0.0(6) . . . . C41 C42 C43 C47 -178.2(4) . . . . C42 C43 C44 C45 0.7(6) . . . . C47 C43 C44 C45 178.8(4) . . . . C43 C44 C45 C40 -0.3(7) . . . . C43 C44 C45 C48 179.0(4) . . . . C41 C40 C45 C44 -0.7(6) . . . . C30 C40 C45 C44 173.9(4) . . . . C41 C40 C45 C48 -180.0(4) . . . . C30 C40 C45 C48 -5.4(6) . . . . C54A C49A C50A C51A 0.0 . . . . C49A C50A C51A C52A 0.0 . . . . C50A C51A C52A C53A 0.0 . . . . C51A C52A C53A C54A 0.0 . . . . C52A C53A C54A C49A 0.0 . . . . C50A C49A C54A C53A 0.0 . . . . C54B C49B C50B C51B 0.0 . . . . C49B C50B C51B C52B 0.0 . . . . C50B C51B C52B C53B 0.0 . . . . C51B C52B C53B C54B 0.0 . . . . C52B C53B C54B C49B 0.0 . . . . C50B C49B C54B C53B 0.0 . . . .