#------------------------------------------------------------------------------ #$Date: 2016-07-01 13:47:16 +0300 (Fri, 01 Jul 2016) $ #$Revision: 184111 $ #$URL: file:///home/coder/svn-repositories/cod/cif/7/11/90/7119069.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_7119069 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 '0.01 (C48 H50 N2 P2 Au2 Cl2), 0.99 (C48 H50 N2 P2 Au Cl), 1.49 (C6 H6)' _chemical_formula_sum 'C56.95 H58.95 Au Cl N2 P2' _chemical_formula_weight 1065.76 _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 87.907(2) _cell_angle_beta 76.158(2) _cell_angle_gamma 65.570(2) _cell_formula_units_Z 2 _cell_length_a 10.9400(9) _cell_length_b 11.9932(14) _cell_length_c 21.421(3) _cell_measurement_reflns_used 9926 _cell_measurement_temperature 123(2) _cell_measurement_theta_max 28.34 _cell_measurement_theta_min 2.17 _cell_volume 2478.4(5) _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 0.987 _diffrn_measured_fraction_theta_max 0.978 _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 0.0536 _diffrn_reflns_av_unetI/netI 0.0583 _diffrn_reflns_Laue_measured_fraction_full 0.987 _diffrn_reflns_Laue_measured_fraction_max 0.978 _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 32 _diffrn_reflns_limit_l_min -32 _diffrn_reflns_number 108962 _diffrn_reflns_point_group_measured_fraction_full 0.987 _diffrn_reflns_point_group_measured_fraction_max 0.978 _diffrn_reflns_theta_full 25.242 _diffrn_reflns_theta_max 32.500 _diffrn_reflns_theta_min 2.049 _exptl_absorpt_coefficient_mu 3.125 _exptl_absorpt_correction_T_max 0.7464 _exptl_absorpt_correction_T_min 0.5975 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details '(SADABS; Sheldrick, 2004)' _exptl_crystal_colour orange _exptl_crystal_density_diffrn 1.428 _exptl_crystal_description plate _exptl_crystal_F_000 1081 _exptl_crystal_size_max 0.260 _exptl_crystal_size_mid 0.080 _exptl_crystal_size_min 0.040 _refine_diff_density_max 1.744 _refine_diff_density_min -1.662 _refine_diff_density_rms 0.126 _refine_ls_extinction_coef . _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.023 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 587 _refine_ls_number_reflns 17555 _refine_ls_number_restraints 3 _refine_ls_restrained_S_all 1.023 _refine_ls_R_factor_all 0.0563 _refine_ls_R_factor_gt 0.0356 _refine_ls_shift/su_max 0.003 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.0312P)^2^+0.8180P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0656 _refine_ls_wR_factor_ref 0.0715 _reflns_Friedel_coverage 0.000 _reflns_Friedel_fraction_full . _reflns_Friedel_fraction_max . _reflns_number_gt 14029 _reflns_number_total 17555 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file c6cc01935h2.cif _cod_data_source_block ah172e_2 _cod_database_code 7119069 _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 0.497 _shelx_estimated_absorpt_t_max 0.885 _shelxl_version_number 2013-4 _shelx_res_file ; TITL ah172e_2 in P-1 CELL 0.71073 10.9400 11.9932 21.4209 87.907 76.158 65.570 ZERR 2.00 0.0009 0.0014 0.0028 0.002 0.002 0.002 LATT 1 SFAC C N P CL AU H UNIT 113.9 4 4 2 2 117.9 LIST 4 TEMP -149.960 SIZE 0.040 0.080 0.260 ACTA OMIT -3 65 OMIT 1 0 0 OMIT 0 0 1 OMIT 0 0 2 OMIT 1 1 1 OMIT 0 1 0 OMIT 1 0 1 OMIT 0 1 1 OMIT 1 1 0 OMIT 2 2 0 OMIT 1 6 0 OMIT 4 -1 3 OMIT 2 0 4 OMIT 1 -4 5 OMIT 0 1 8 OMIT -1 -2 3 OMIT -5 -5 1 OMIT -1 0 2 L.S. 8 ACTA CONF BOND $H FMAP 2 PLAN 20 HTAB BOND $H CONF EADP AU1 Au2 EADP Cl1 Cl2 SADI 0.001 P1 Au1 P1 Au2 SADI 0.001 P1 Cl1 P1 Cl2 SADI 0.001 Au1 Cl1 Au2 Cl2 WGHT 0.031200 0.818000 FVAR 0.09878 0.99386 PART 1 AU1 5 0.283418 -0.263145 0.298022 21.00000 0.01838 0.01217 = 0.02568 0.00243 -0.00873 -0.00593 CL1 4 0.178546 -0.390840 0.341010 21.00000 0.02231 0.01810 = 0.03963 0.00875 -0.01026 -0.01084 PART 0 P1 3 0.381826 -0.142378 0.248906 11.00000 0.01437 0.01395 = 0.02066 0.00054 -0.00511 -0.00346 P2 3 0.300787 0.068586 0.311730 11.00000 0.01494 0.01319 = 0.02612 -0.00011 -0.00853 -0.00398 PART 2 CL2 4 0.788110 -0.393050 0.113015 -21.00000 0.02231 0.01810 = 0.03963 0.00875 -0.01026 -0.01084 AU2 5 0.576664 -0.271390 0.181148 -21.00000 0.01838 0.01217 = 0.02568 0.00243 -0.00873 -0.00593 PART 0 N1 2 0.425594 -0.071159 0.306645 11.00000 0.01322 0.01314 = 0.02026 0.00262 -0.00593 -0.00545 N2 2 0.243351 0.008107 0.262814 11.00000 0.01462 0.01124 = 0.01873 0.00114 -0.00654 -0.00318 C1 1 0.558838 -0.106544 0.319279 11.00000 0.01343 0.01460 = 0.02077 0.00272 -0.00614 -0.00357 C2 1 0.636178 -0.038455 0.295676 11.00000 0.01588 0.01687 = 0.02261 0.00432 -0.00559 -0.00650 C3 1 0.770897 -0.080958 0.303887 11.00000 0.01892 0.02400 = 0.03856 0.01298 -0.01205 -0.01080 AFIX 43 H3 6 0.824906 -0.036355 0.288066 11.00000 -1.20000 AFIX 0 C4 1 0.826448 -0.186780 0.334651 11.00000 0.01797 0.03126 = 0.04292 0.01479 -0.01501 -0.01055 AFIX 43 H4 6 0.919155 -0.216209 0.338551 11.00000 -1.20000 AFIX 0 C5 1 0.746451 -0.249980 0.359842 11.00000 0.01962 0.02143 = 0.03237 0.01054 -0.01238 -0.00668 AFIX 43 H5 6 0.784971 -0.322091 0.381454 11.00000 -1.20000 AFIX 0 C6 1 0.610311 -0.209779 0.354092 11.00000 0.01741 0.01570 = 0.02007 0.00271 -0.00660 -0.00543 C7 1 0.578528 0.078818 0.264095 11.00000 0.01478 0.01790 = 0.02524 0.00795 -0.00877 -0.00792 C8 1 0.514173 0.191064 0.301528 11.00000 0.02106 0.01851 = 0.02692 0.00414 -0.00892 -0.00934 C9 1 0.461835 0.299721 0.271386 11.00000 0.02369 0.01509 = 0.03155 0.00197 -0.00797 -0.00749 AFIX 43 H9 6 0.417001 0.375651 0.296663 11.00000 -1.20000 AFIX 0 C10 1 0.473365 0.300041 0.205740 11.00000 0.02543 0.01947 = 0.03050 0.00836 -0.01200 -0.00936 C11 1 0.538716 0.188316 0.169524 11.00000 0.02279 0.02391 = 0.02557 0.00676 -0.01043 -0.01057 AFIX 43 H11 6 0.547117 0.187712 0.124345 11.00000 -1.20000 AFIX 0 C12 1 0.592334 0.077142 0.197271 11.00000 0.01536 0.01707 = 0.02488 0.00304 -0.00462 -0.00677 C13 1 0.499372 0.195709 0.373176 11.00000 0.04201 0.02656 = 0.02820 0.00314 -0.01215 -0.01603 AFIX 137 H13A 6 0.590805 0.170547 0.381800 11.00000 -1.50000 H13B 6 0.458337 0.139967 0.392622 11.00000 -1.50000 H13C 6 0.439336 0.279638 0.391763 11.00000 -1.50000 AFIX 0 C14 1 0.415527 0.419733 0.174622 11.00000 0.04696 0.02072 = 0.04025 0.01151 -0.01934 -0.00821 AFIX 137 H14A 6 0.488068 0.424658 0.139036 11.00000 -1.50000 H14B 6 0.383093 0.488548 0.206650 11.00000 -1.50000 H14C 6 0.337930 0.423574 0.158010 11.00000 -1.50000 AFIX 0 C15 1 0.665835 -0.041805 0.156271 11.00000 0.02842 0.02357 = 0.02761 0.00083 -0.00075 -0.00993 AFIX 137 H15A 6 0.660642 -0.025843 0.111570 11.00000 -1.50000 H15B 6 0.621673 -0.097099 0.172338 11.00000 -1.50000 H15C 6 0.763127 -0.080053 0.158164 11.00000 -1.50000 AFIX 0 C16 1 0.524314 -0.272667 0.388400 11.00000 0.01817 0.01405 = 0.02185 0.00566 -0.00936 -0.00591 C17 1 0.424591 -0.216098 0.445986 11.00000 0.02298 0.02080 = 0.02295 0.00525 -0.01068 -0.00943 C18 1 0.352645 -0.279479 0.480986 11.00000 0.02300 0.02818 = 0.02301 0.00794 -0.00705 -0.01092 AFIX 43 H18 6 0.286441 -0.241724 0.520265 11.00000 -1.20000 AFIX 0 C19 1 0.374297 -0.396428 0.460442 11.00000 0.02231 0.02377 = 0.03419 0.01351 -0.01503 -0.01169 C20 1 0.472465 -0.449939 0.403264 11.00000 0.02516 0.01571 = 0.03904 0.00824 -0.01394 -0.00885 AFIX 43 H20 6 0.489175 -0.529971 0.388622 11.00000 -1.20000 AFIX 0 C21 1 0.547216 -0.390179 0.366679 11.00000 0.02129 0.01608 = 0.02617 0.00564 -0.01062 -0.00513 C22 1 0.397015 -0.089439 0.471228 11.00000 0.03747 0.02873 = 0.02525 -0.00182 -0.00301 -0.01634 AFIX 137 H22A 6 0.485068 -0.086077 0.471097 11.00000 -1.50000 H22B 6 0.338487 -0.072240 0.515326 11.00000 -1.50000 H22C 6 0.349647 -0.028043 0.443596 11.00000 -1.50000 AFIX 0 C23 1 0.293563 -0.462742 0.498012 11.00000 0.02933 0.03522 = 0.05137 0.02076 -0.01677 -0.02009 AFIX 137 H23A 6 0.224665 -0.462034 0.475807 11.00000 -1.50000 H23B 6 0.246502 -0.421680 0.541237 11.00000 -1.50000 H23C 6 0.356829 -0.547792 0.501512 11.00000 -1.50000 AFIX 0 C24 1 0.651926 -0.452465 0.304859 11.00000 0.03406 0.02083 = 0.04139 -0.00331 -0.00150 -0.00877 AFIX 137 H24A 6 0.626294 -0.511575 0.287134 11.00000 -1.50000 H24B 6 0.743716 -0.495550 0.313385 11.00000 -1.50000 H24C 6 0.653988 -0.390850 0.273782 11.00000 -1.50000 AFIX 0 C25 1 0.117151 0.057143 0.243093 11.00000 0.01496 0.01356 = 0.01980 0.00406 -0.00587 -0.00636 C26 1 0.107433 0.008427 0.186789 11.00000 0.01739 0.01390 = 0.02107 0.00461 -0.00704 -0.00781 C27 1 -0.019846 0.057080 0.170420 11.00000 0.02190 0.01837 = 0.02322 0.00593 -0.01054 -0.01028 AFIX 43 H27 6 -0.028297 0.024328 0.132760 11.00000 -1.20000 AFIX 0 C28 1 -0.133972 0.152148 0.208032 11.00000 0.01499 0.02091 = 0.03067 0.00871 -0.01017 -0.00812 AFIX 43 H28 6 -0.220022 0.183667 0.196384 11.00000 -1.20000 AFIX 0 C29 1 -0.122252 0.201042 0.262602 11.00000 0.01434 0.01422 = 0.03009 0.00544 -0.00499 -0.00414 AFIX 43 H29 6 -0.200535 0.266898 0.288019 11.00000 -1.20000 AFIX 0 C30 1 0.002365 0.155311 0.280863 11.00000 0.01636 0.01280 = 0.02120 0.00241 -0.00373 -0.00662 C31 1 0.229546 -0.089741 0.142519 11.00000 0.01918 0.01858 = 0.01569 0.00170 -0.00828 -0.00505 C32 1 0.336125 -0.061370 0.105396 11.00000 0.02218 0.02865 = 0.01817 0.00439 -0.00689 -0.01040 C33 1 0.447477 -0.152736 0.063294 11.00000 0.02349 0.04167 = 0.01792 0.00145 -0.00279 -0.01079 AFIX 43 H33 6 0.520371 -0.134117 0.038595 11.00000 -1.20000 AFIX 0 C34 1 0.454992 -0.270076 0.056396 11.00000 0.03085 0.03353 = 0.02409 -0.00766 -0.00691 -0.00045 C35 1 0.346818 -0.295094 0.092384 11.00000 0.03567 0.01803 = 0.02967 -0.00124 -0.01293 -0.00349 AFIX 43 H35 6 0.350762 -0.375066 0.087716 11.00000 -1.20000 AFIX 0 C36 1 0.232746 -0.207460 0.135064 11.00000 0.02537 0.02080 = 0.02003 0.00312 -0.01015 -0.00764 C37 1 0.330322 0.066090 0.109544 11.00000 0.02956 0.03254 = 0.02639 0.00599 -0.00443 -0.01892 AFIX 137 H37A 6 0.405375 0.071741 0.075770 11.00000 -1.50000 H37B 6 0.340848 0.083113 0.151883 11.00000 -1.50000 H37C 6 0.240974 0.126218 0.103676 11.00000 -1.50000 AFIX 0 C38 1 0.577601 -0.367164 0.010636 11.00000 0.04482 0.05269 = 0.04102 -0.01935 0.00104 0.00082 AFIX 137 H38A 6 0.546618 -0.420070 -0.009016 11.00000 -1.50000 H38B 6 0.645712 -0.416780 0.034378 11.00000 -1.50000 H38C 6 0.620081 -0.327680 -0.023163 11.00000 -1.50000 AFIX 0 C39 1 0.117395 -0.239506 0.171068 11.00000 0.03219 0.01962 = 0.03459 0.00380 -0.01526 -0.01281 AFIX 137 H39A 6 0.039844 -0.205487 0.150477 11.00000 -1.50000 H39B 6 0.086527 -0.204990 0.215757 11.00000 -1.50000 H39C 6 0.150433 -0.328984 0.170499 11.00000 -1.50000 AFIX 0 C40 1 0.017014 0.208073 0.338795 11.00000 0.01143 0.01334 = 0.02362 -0.00030 -0.00197 -0.00356 C41 1 0.009899 0.147477 0.396472 11.00000 0.01935 0.01620 = 0.02347 0.00231 -0.00139 -0.00744 C42 1 0.039285 0.189034 0.448236 11.00000 0.02576 0.02388 = 0.01954 0.00282 -0.00152 -0.01072 AFIX 43 H42 6 0.034595 0.148618 0.487135 11.00000 -1.20000 AFIX 0 C43 1 0.075311 0.287683 0.445100 11.00000 0.02144 0.02187 = 0.02239 -0.00393 -0.00177 -0.00851 C44 1 0.077266 0.349132 0.388508 11.00000 0.01955 0.01600 = 0.02770 -0.00197 -0.00252 -0.00808 AFIX 43 H44 6 0.098821 0.418435 0.386230 11.00000 -1.20000 AFIX 0 C45 1 0.048301 0.310993 0.335359 11.00000 0.01499 0.01258 = 0.02495 0.00002 -0.00266 -0.00392 C46 1 -0.021815 0.036323 0.400716 11.00000 0.03589 0.02457 = 0.02638 0.00444 -0.00478 -0.01829 AFIX 137 H46A 6 -0.100582 0.052169 0.382128 11.00000 -1.50000 H46B 6 -0.044823 0.018751 0.445989 11.00000 -1.50000 H46C 6 0.059307 -0.034341 0.376796 11.00000 -1.50000 AFIX 0 C47 1 0.112553 0.325025 0.501488 11.00000 0.03959 0.03512 = 0.03037 -0.00437 -0.00795 -0.02081 AFIX 137 H47A 6 0.201527 0.262036 0.506113 11.00000 -1.50000 H47B 6 0.040585 0.333973 0.540815 11.00000 -1.50000 H47C 6 0.119871 0.403453 0.494366 11.00000 -1.50000 AFIX 0 C48 1 0.063600 0.373654 0.273213 11.00000 0.02945 0.02036 = 0.02802 0.00516 -0.00581 -0.01247 AFIX 137 H48A 6 0.148222 0.319927 0.242037 11.00000 -1.50000 H48B 6 0.069202 0.450912 0.281745 11.00000 -1.50000 H48C 6 -0.016715 0.390709 0.255605 11.00000 -1.50000 AFIX 0 MOLE 2 PART 1 C49 1 0.820925 -0.529790 0.134833 21.00000 0.06821 0.07289 = 0.04172 0.02787 0.02152 0.00425 AFIX 43 H49 6 0.750251 -0.552681 0.158079 21.00000 -1.20000 AFIX 0 C50 1 0.786627 -0.407202 0.128837 21.00000 0.06715 0.07314 = 0.04952 -0.00747 -0.00896 0.00020 AFIX 43 H50 6 0.694265 -0.346381 0.142294 21.00000 -1.20000 AFIX 0 C51 1 0.898793 -0.378938 0.101269 21.00000 0.08214 0.03989 = 0.07726 -0.00580 -0.01427 -0.01950 AFIX 43 H51 6 0.884082 -0.295256 0.098808 21.00000 -1.20000 AFIX 0 C52 1 1.025702 -0.466063 0.078359 21.00000 0.06874 0.04872 = 0.14964 -0.00348 0.00135 -0.02766 AFIX 43 H52 6 1.099332 -0.444483 0.057963 21.00000 -1.20000 AFIX 0 C53 1 1.049350 -0.585481 0.084254 21.00000 0.07871 0.05013 = 0.11255 0.01657 -0.00113 -0.01600 AFIX 43 H53 6 1.141010 -0.646919 0.069512 21.00000 -1.20000 AFIX 0 C54 1 0.945671 -0.619741 0.110645 21.00000 0.07716 0.03939 = 0.05108 0.00509 -0.00349 -0.02686 AFIX 43 H54 6 0.961076 -0.703685 0.111860 21.00000 -1.20000 AFIX 0 PART 0 MOLE 3 C55 1 0.860188 0.060031 0.005540 11.00000 0.03155 0.06777 = 0.02726 0.00094 -0.00978 -0.00849 AFIX 43 H55 6 0.763243 0.101551 0.009604 11.00000 -1.20000 AFIX 0 C56 1 0.921531 -0.065632 0.003697 11.00000 0.06066 0.07608 = 0.02921 0.00588 -0.00944 -0.04207 AFIX 43 H56 6 0.867386 -0.111138 0.006029 11.00000 -1.20000 AFIX 0 C57 1 1.062148 -0.125926 -0.001554 11.00000 0.05832 0.05011 = 0.02727 0.00723 -0.01070 -0.01483 AFIX 43 H57 6 1.104859 -0.212979 -0.002397 11.00000 -1.20000 REM ##### AFIX 0 HKLF 4 1 1 0 0 0 1 0 0 0 1 REM ah172e_2 in P-1 REM R1 = 0.0356 for 14029 Fo > 4sig(Fo) and 0.0563 for all 17555 data REM 587 parameters refined using 3 restraints END WGHT 0.0312 0.8180 REM No hydrogen bonds found for HTAB generation REM Highest difference peak 1.744, deepest hole -1.662, 1-sigma level 0.126 Q1 1 0.8545 -0.5104 0.1474 11.00000 0.05 1.74 Q2 1 0.2915 0.0155 0.5494 11.00000 0.05 0.96 Q3 1 0.7918 -0.4932 0.1182 11.00000 0.05 0.95 Q4 1 0.2407 -0.1935 0.2601 11.00000 0.05 0.86 Q5 1 0.7217 -0.4605 0.1312 11.00000 0.05 0.86 Q6 1 0.5393 -0.2731 0.1913 11.00000 0.05 0.85 Q7 1 0.3162 -0.3224 0.3423 11.00000 0.05 0.82 Q8 1 0.2567 -0.2196 0.2515 11.00000 0.05 0.79 Q9 1 0.7626 -0.5064 0.1514 11.00000 0.05 0.77 Q10 1 0.8552 -0.5691 0.1179 11.00000 0.05 0.74 Q11 1 0.1710 -0.2676 0.3297 11.00000 0.05 0.71 Q12 1 0.2233 -0.1566 0.2925 11.00000 0.05 0.66 Q13 1 0.2564 -0.2618 0.2892 11.00000 0.05 0.65 Q14 1 0.2927 -0.2635 0.2402 11.00000 0.05 0.64 Q15 1 0.2508 -0.2525 0.3322 11.00000 0.05 0.64 Q16 1 0.3412 -0.2057 0.3062 11.00000 0.05 0.63 Q17 1 0.8623 -0.1721 0.1712 11.00000 0.05 0.62 Q18 1 0.3353 -0.2048 0.2485 11.00000 0.05 0.61 Q19 1 0.3178 -0.3368 0.2568 11.00000 0.05 0.61 Q20 1 0.0460 0.0291 0.1826 11.00000 0.05 0.59 ; _shelx_res_checksum 66949 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 0.28342(2) -0.26315(2) 0.29802(2) 0.0183(1) Uani 0.9939(2) 1 d D . P A 1 Cl1 Cl 0.17855(6) -0.3908(1) 0.3410(1) 0.02554(13) Uani 0.9939(2) 1 d D . P A 1 P1 P 0.38183(6) -0.14238(5) 0.24891(3) 0.01700(12) Uani 1 1 d D . . . . P2 P 0.30079(6) 0.06859(5) 0.31173(3) 0.01805(12) Uani 1 1 d . . . . . Cl2 Cl 0.788(2) -0.393(4) 0.113(2) 0.02554(13) Uani 0.0061(2) 1 d D . P A 2 Au2 Au 0.5767(7) -0.2714(9) 0.1811(5) 0.01831(3) Uani 0.0061(2) 1 d D . P A 2 N1 N 0.42559(19) -0.07116(16) 0.30665(9) 0.0153(4) Uani 1 1 d . . . . . N2 N 0.24335(19) 0.00811(16) 0.26281(9) 0.0152(4) Uani 1 1 d . . . . . C1 C 0.5588(2) -0.1065(2) 0.31928(11) 0.0167(4) Uani 1 1 d . . . . . C2 C 0.6362(2) -0.0385(2) 0.29568(12) 0.0185(5) Uani 1 1 d . . . . . C3 C 0.7709(3) -0.0810(2) 0.30389(13) 0.0259(6) Uani 1 1 d . . . . . H3 H 0.8249 -0.0364 0.2881 0.031 Uiso 1 1 calc R U . . . C4 C 0.8264(3) -0.1868(2) 0.33465(14) 0.0296(6) Uani 1 1 d . . . . . H4 H 0.9192 -0.2162 0.3386 0.035 Uiso 1 1 calc R U . . . C5 C 0.7465(3) -0.2500(2) 0.35984(13) 0.0242(5) Uani 1 1 d . . . . . H5 H 0.7850 -0.3221 0.3815 0.029 Uiso 1 1 calc R U . . . C6 C 0.6103(2) -0.2098(2) 0.35409(11) 0.0179(4) Uani 1 1 d . . . . . C7 C 0.5785(2) 0.0788(2) 0.26410(12) 0.0184(5) Uani 1 1 d . . . . . C8 C 0.5142(3) 0.1911(2) 0.30153(12) 0.0213(5) Uani 1 1 d . . . . . C9 C 0.4618(3) 0.2997(2) 0.27139(13) 0.0234(5) Uani 1 1 d . . . . . H9 H 0.4170 0.3757 0.2967 0.028 Uiso 1 1 calc R U . . . C10 C 0.4734(3) 0.3000(2) 0.20574(13) 0.0244(5) Uani 1 1 d . . . . . C11 C 0.5387(3) 0.1883(2) 0.16952(13) 0.0231(5) Uani 1 1 d . . . . . H11 H 0.5471 0.1877 0.1243 0.028 Uiso 1 1 calc R U . . . C12 C 0.5923(2) 0.0771(2) 0.19727(12) 0.0192(5) Uani 1 1 d . . . . . C13 C 0.4994(3) 0.1957(3) 0.37318(13) 0.0310(6) Uani 1 1 d . . . . . H13A H 0.5908 0.1705 0.3818 0.047 Uiso 1 1 calc R U . . . H13B H 0.4583 0.1400 0.3926 0.047 Uiso 1 1 calc R U . . . H13C H 0.4393 0.2796 0.3918 0.047 Uiso 1 1 calc R U . . . C14 C 0.4155(3) 0.4197(2) 0.17462(15) 0.0367(7) Uani 1 1 d . . . . . H14A H 0.4881 0.4247 0.1390 0.055 Uiso 1 1 calc R U . . . H14B H 0.3831 0.4885 0.2067 0.055 Uiso 1 1 calc R U . . . H14C H 0.3379 0.4236 0.1580 0.055 Uiso 1 1 calc R U . . . C15 C 0.6658(3) -0.0418(2) 0.15627(13) 0.0280(6) Uani 1 1 d . . . . . H15A H 0.6606 -0.0258 0.1116 0.042 Uiso 1 1 calc R U . . . H15B H 0.6217 -0.0971 0.1723 0.042 Uiso 1 1 calc R U . . . H15C H 0.7631 -0.0801 0.1582 0.042 Uiso 1 1 calc R U . . . C16 C 0.5243(2) -0.2727(2) 0.38840(11) 0.0176(4) Uani 1 1 d . . . . . C17 C 0.4246(3) -0.2161(2) 0.44599(12) 0.0213(5) Uani 1 1 d . . . . . C18 C 0.3526(3) -0.2795(2) 0.48099(12) 0.0246(5) Uani 1 1 d . . . . . H18 H 0.2864 -0.2417 0.5203 0.029 Uiso 1 1 calc R U . . . C19 C 0.3743(3) -0.3964(2) 0.46044(13) 0.0249(5) Uani 1 1 d . . . . . C20 C 0.4725(3) -0.4499(2) 0.40326(13) 0.0256(5) Uani 1 1 d . . . . . H20 H 0.4892 -0.5300 0.3886 0.031 Uiso 1 1 calc R U . . . C21 C 0.5472(3) -0.3902(2) 0.36668(12) 0.0213(5) Uani 1 1 d . . . . . C22 C 0.3970(3) -0.0894(2) 0.47123(13) 0.0304(6) Uani 1 1 d . . . . . H22A H 0.4851 -0.0861 0.4711 0.046 Uiso 1 1 calc R U . . . H22B H 0.3385 -0.0722 0.5153 0.046 Uiso 1 1 calc R U . . . H22C H 0.3496 -0.0280 0.4436 0.046 Uiso 1 1 calc R U . . . C23 C 0.2936(3) -0.4627(3) 0.49801(15) 0.0356(7) Uani 1 1 d . . . . . H23A H 0.2247 -0.4620 0.4758 0.053 Uiso 1 1 calc R U . . . H23B H 0.2465 -0.4217 0.5412 0.053 Uiso 1 1 calc R U . . . H23C H 0.3568 -0.5478 0.5015 0.053 Uiso 1 1 calc R U . . . C24 C 0.6519(3) -0.4525(2) 0.30486(14) 0.0343(6) Uani 1 1 d . . . . . H24A H 0.6263 -0.5116 0.2871 0.051 Uiso 1 1 calc R U . . . H24B H 0.7437 -0.4956 0.3134 0.051 Uiso 1 1 calc R U . . . H24C H 0.6540 -0.3909 0.2738 0.051 Uiso 1 1 calc R U . . . C25 C 0.1172(2) 0.0571(2) 0.24309(11) 0.0158(4) Uani 1 1 d . . . . . C26 C 0.1074(2) 0.0084(2) 0.18679(11) 0.0167(4) Uani 1 1 d . . . . . C27 C -0.0198(2) 0.0571(2) 0.17042(12) 0.0197(5) Uani 1 1 d . . . . . H27 H -0.0283 0.0243 0.1328 0.024 Uiso 1 1 calc R U . . . C28 C -0.1340(2) 0.1521(2) 0.20803(12) 0.0213(5) Uani 1 1 d . . . . . H28 H -0.2200 0.1837 0.1964 0.026 Uiso 1 1 calc R U . . . C29 C -0.1223(2) 0.2010(2) 0.26260(12) 0.0204(5) Uani 1 1 d . . . . . H29 H -0.2005 0.2669 0.2880 0.024 Uiso 1 1 calc R U . . . C30 C 0.0024(2) 0.1553(2) 0.28086(11) 0.0168(4) Uani 1 1 d . . . . . C31 C 0.2295(2) -0.0897(2) 0.14252(11) 0.0181(5) Uani 1 1 d . . . . . C32 C 0.3361(3) -0.0614(2) 0.10540(12) 0.0228(5) Uani 1 1 d . . . . . C33 C 0.4475(3) -0.1527(3) 0.06329(12) 0.0291(6) Uani 1 1 d . . . . . H33 H 0.5204 -0.1341 0.0386 0.035 Uiso 1 1 calc R U . . . C34 C 0.4550(3) -0.2701(3) 0.05640(13) 0.0337(6) Uani 1 1 d . . . . . C35 C 0.3468(3) -0.2951(2) 0.09238(13) 0.0295(6) Uani 1 1 d . . . . . H35 H 0.3508 -0.3751 0.0877 0.035 Uiso 1 1 calc R U . . . C36 C 0.2327(3) -0.2075(2) 0.13506(12) 0.0219(5) Uani 1 1 d . . . . . C37 C 0.3303(3) 0.0661(2) 0.10954(13) 0.0280(6) Uani 1 1 d . . . . . H37A H 0.4054 0.0717 0.0758 0.042 Uiso 1 1 calc R U . . . H37B H 0.3408 0.0831 0.1519 0.042 Uiso 1 1 calc R U . . . H37C H 0.2410 0.1262 0.1037 0.042 Uiso 1 1 calc R U . . . C38 C 0.5776(4) -0.3672(3) 0.01064(17) 0.0550(10) Uani 1 1 d . . . . . H38A H 0.5466 -0.4201 -0.0090 0.082 Uiso 1 1 calc R U . . . H38B H 0.6457 -0.4168 0.0344 0.082 Uiso 1 1 calc R U . . . H38C H 0.6201 -0.3277 -0.0232 0.082 Uiso 1 1 calc R U . . . C39 C 0.1174(3) -0.2395(2) 0.17107(13) 0.0269(6) Uani 1 1 d . . . . . H39A H 0.0398 -0.2055 0.1505 0.040 Uiso 1 1 calc R U . . . H39B H 0.0865 -0.2050 0.2158 0.040 Uiso 1 1 calc R U . . . H39C H 0.1504 -0.3290 0.1705 0.040 Uiso 1 1 calc R U . . . C40 C 0.0170(2) 0.2081(2) 0.33880(11) 0.0171(4) Uani 1 1 d . . . . . C41 C 0.0099(2) 0.1475(2) 0.39647(12) 0.0204(5) Uani 1 1 d . . . . . C42 C 0.0393(3) 0.1890(2) 0.44824(12) 0.0237(5) Uani 1 1 d . . . . . H42 H 0.0346 0.1486 0.4871 0.028 Uiso 1 1 calc R U . . . C43 C 0.0753(3) 0.2877(2) 0.44510(12) 0.0226(5) Uani 1 1 d . . . . . C44 C 0.0773(2) 0.3491(2) 0.38851(12) 0.0214(5) Uani 1 1 d . . . . . H44 H 0.0988 0.4184 0.3862 0.026 Uiso 1 1 calc R U . . . C45 C 0.0483(2) 0.3110(2) 0.33536(12) 0.0185(5) Uani 1 1 d . . . . . C46 C -0.0218(3) 0.0363(2) 0.40072(13) 0.0276(6) Uani 1 1 d . . . . . H46A H -0.1006 0.0522 0.3821 0.041 Uiso 1 1 calc R U . . . H46B H -0.0448 0.0188 0.4460 0.041 Uiso 1 1 calc R U . . . H46C H 0.0593 -0.0343 0.3768 0.041 Uiso 1 1 calc R U . . . C47 C 0.1126(3) 0.3250(3) 0.50149(14) 0.0332(6) Uani 1 1 d . . . . . H47A H 0.2015 0.2620 0.5061 0.050 Uiso 1 1 calc R U . . . H47B H 0.0406 0.3340 0.5408 0.050 Uiso 1 1 calc R U . . . H47C H 0.1199 0.4035 0.4944 0.050 Uiso 1 1 calc R U . . . C48 C 0.0636(3) 0.3737(2) 0.27321(12) 0.0256(5) Uani 1 1 d . . . . . H48A H 0.1482 0.3199 0.2420 0.038 Uiso 1 1 calc R U . . . H48B H 0.0692 0.4509 0.2817 0.038 Uiso 1 1 calc R U . . . H48C H -0.0167 0.3907 0.2556 0.038 Uiso 1 1 calc R U . . . C49 C 0.8209(5) -0.5298(4) 0.13483(19) 0.0797(16) Uani 0.9939(2) 1 d . . P A 1 H49 H 0.7503 -0.5527 0.1581 0.096 Uiso 0.9939(2) 1 calc R U P A 1 C50 C 0.7866(5) -0.4072(5) 0.1288(2) 0.0741(15) Uani 0.9939(2) 1 d . . P A 1 H50 H 0.6943 -0.3464 0.1423 0.089 Uiso 0.9939(2) 1 calc R U P A 1 C51 C 0.8988(5) -0.3789(4) 0.1013(2) 0.0692(12) Uani 0.9939(2) 1 d . . P A 1 H51 H 0.8841 -0.2953 0.0988 0.083 Uiso 0.9939(2) 1 calc R U P A 1 C52 C 1.0257(5) -0.4661(4) 0.0784(3) 0.0929(18) Uani 0.9939(2) 1 d . . P A 1 H52 H 1.0993 -0.4445 0.0580 0.112 Uiso 0.9939(2) 1 calc R U P A 1 C53 C 1.0493(6) -0.5855(4) 0.0843(3) 0.0887(16) Uani 0.9939(2) 1 d . . P A 1 H53 H 1.1410 -0.6469 0.0695 0.106 Uiso 0.9939(2) 1 calc R U P A 1 C54 C 0.9457(5) -0.6197(3) 0.11065(18) 0.0574(10) Uani 0.9939(2) 1 d . . P A 1 H54 H 0.9611 -0.7037 0.1119 0.069 Uiso 0.9939(2) 1 calc R U P A 1 C55 C 0.8602(3) 0.0600(4) 0.00554(15) 0.0459(8) Uani 1 1 d . . . . . H55 H 0.7632 0.1016 0.0096 0.055 Uiso 1 1 calc R U . . . C56 C 0.9215(4) -0.0656(4) 0.00370(15) 0.0510(9) Uani 1 1 d . . . . . H56 H 0.8674 -0.1111 0.0060 0.061 Uiso 1 1 calc R U . . . C57 C 1.0621(4) -0.1259(3) -0.00155(15) 0.0480(9) Uani 1 1 d . . . . . H57 H 1.1049 -0.2130 -0.0024 0.058 Uiso 1 1 calc R U . . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Au1 0.01838(5) 0.01217(4) 0.02568(5) 0.00243(3) -0.00873(3) -0.00593(3) Cl1 0.0223(3) 0.0181(3) 0.0396(4) 0.0088(3) -0.0103(3) -0.0108(2) P1 0.0144(3) 0.0139(3) 0.0207(3) 0.0005(2) -0.0051(2) -0.0035(2) P2 0.0149(3) 0.0132(3) 0.0261(3) -0.0001(2) -0.0085(2) -0.0040(2) Cl2 0.0223(3) 0.0181(3) 0.0396(4) 0.0088(3) -0.0103(3) -0.0108(2) Au2 0.01838(5) 0.01217(4) 0.02568(5) 0.00243(3) -0.00873(3) -0.00593(3) N1 0.0132(9) 0.0131(9) 0.0203(10) 0.0026(7) -0.0059(7) -0.0055(7) N2 0.0146(9) 0.0112(8) 0.0187(10) 0.0011(7) -0.0065(7) -0.0032(7) C1 0.0134(10) 0.0146(10) 0.0208(12) 0.0027(9) -0.0061(8) -0.0036(8) C2 0.0159(11) 0.0169(11) 0.0226(13) 0.0043(9) -0.0056(9) -0.0065(9) C3 0.0189(12) 0.0240(13) 0.0386(16) 0.0130(11) -0.0121(11) -0.0108(10) C4 0.0180(12) 0.0313(14) 0.0429(17) 0.0148(12) -0.0150(11) -0.0106(11) C5 0.0196(12) 0.0214(12) 0.0324(15) 0.0105(11) -0.0124(10) -0.0067(10) C6 0.0174(11) 0.0157(11) 0.0201(12) 0.0027(9) -0.0066(9) -0.0054(9) C7 0.0148(11) 0.0179(11) 0.0252(13) 0.0079(9) -0.0088(9) -0.0079(9) C8 0.0211(12) 0.0185(12) 0.0269(14) 0.0041(10) -0.0089(10) -0.0093(9) C9 0.0237(13) 0.0151(11) 0.0316(15) 0.0020(10) -0.0080(10) -0.0075(9) C10 0.0254(13) 0.0195(12) 0.0305(15) 0.0084(10) -0.0120(11) -0.0094(10) C11 0.0228(12) 0.0239(13) 0.0256(13) 0.0068(10) -0.0104(10) -0.0106(10) C12 0.0154(11) 0.0171(11) 0.0249(13) 0.0030(9) -0.0046(9) -0.0068(9) C13 0.0420(17) 0.0266(14) 0.0282(15) 0.0031(11) -0.0121(12) -0.0160(12) C14 0.0470(18) 0.0207(13) 0.0402(18) 0.0115(12) -0.0193(14) -0.0082(13) C15 0.0284(14) 0.0236(13) 0.0276(14) 0.0008(11) -0.0008(11) -0.0099(11) C16 0.0182(11) 0.0141(10) 0.0219(12) 0.0057(9) -0.0094(9) -0.0059(9) C17 0.0230(12) 0.0208(12) 0.0229(13) 0.0053(10) -0.0107(10) -0.0094(10) C18 0.0230(13) 0.0282(13) 0.0230(13) 0.0079(11) -0.0070(10) -0.0109(11) C19 0.0223(12) 0.0238(13) 0.0342(15) 0.0135(11) -0.0150(11) -0.0117(10) C20 0.0252(13) 0.0157(11) 0.0390(16) 0.0082(11) -0.0139(11) -0.0088(10) C21 0.0213(12) 0.0161(11) 0.0262(13) 0.0056(10) -0.0106(10) -0.0051(9) C22 0.0375(16) 0.0287(14) 0.0253(14) -0.0018(11) -0.0030(11) -0.0163(12) C23 0.0293(15) 0.0352(16) 0.0514(19) 0.0208(14) -0.0168(13) -0.0201(13) C24 0.0341(16) 0.0208(13) 0.0414(18) -0.0033(12) -0.0015(12) -0.0088(11) C25 0.0150(10) 0.0136(10) 0.0198(12) 0.0041(9) -0.0059(8) -0.0064(8) C26 0.0174(11) 0.0139(10) 0.0211(12) 0.0046(9) -0.0070(9) -0.0078(8) C27 0.0219(12) 0.0184(11) 0.0232(13) 0.0059(9) -0.0105(9) -0.0103(9) C28 0.0150(11) 0.0209(12) 0.0307(14) 0.0087(10) -0.0102(9) -0.0081(9) C29 0.0143(11) 0.0142(11) 0.0301(14) 0.0054(10) -0.0050(9) -0.0041(9) C30 0.0164(11) 0.0128(10) 0.0212(12) 0.0024(9) -0.0037(9) -0.0066(8) C31 0.0192(11) 0.0186(11) 0.0157(11) 0.0017(9) -0.0083(9) -0.0051(9) C32 0.0222(12) 0.0286(13) 0.0182(12) 0.0044(10) -0.0069(9) -0.0104(10) C33 0.0235(13) 0.0417(16) 0.0179(13) 0.0014(11) -0.0028(10) -0.0108(12) C34 0.0308(15) 0.0335(15) 0.0241(15) -0.0077(12) -0.0069(11) -0.0005(12) C35 0.0357(15) 0.0180(12) 0.0297(15) -0.0012(11) -0.0129(12) -0.0035(11) C36 0.0254(13) 0.0208(12) 0.0200(13) 0.0031(10) -0.0102(10) -0.0076(10) C37 0.0296(14) 0.0325(15) 0.0264(14) 0.0060(11) -0.0044(11) -0.0189(12) C38 0.045(2) 0.053(2) 0.041(2) -0.0193(17) 0.0010(15) 0.0008(17) C39 0.0322(14) 0.0196(12) 0.0346(15) 0.0038(11) -0.0153(12) -0.0128(11) C40 0.0114(10) 0.0133(10) 0.0236(12) -0.0003(9) -0.0020(8) -0.0036(8) C41 0.0194(11) 0.0162(11) 0.0235(13) 0.0023(9) -0.0014(9) -0.0074(9) C42 0.0258(13) 0.0239(13) 0.0195(13) 0.0028(10) -0.0015(10) -0.0107(10) C43 0.0214(12) 0.0219(12) 0.0224(13) -0.0039(10) -0.0018(10) -0.0085(10) C44 0.0195(12) 0.0160(11) 0.0277(14) -0.0020(10) -0.0025(10) -0.0081(9) C45 0.0150(11) 0.0126(10) 0.0250(13) 0.0000(9) -0.0027(9) -0.0039(8) C46 0.0359(15) 0.0246(13) 0.0264(14) 0.0044(11) -0.0048(11) -0.0183(12) C47 0.0396(17) 0.0351(16) 0.0304(16) -0.0044(12) -0.0080(12) -0.0208(13) C48 0.0294(14) 0.0204(12) 0.0280(14) 0.0052(10) -0.0058(11) -0.0125(10) C49 0.068(3) 0.073(3) 0.042(2) 0.028(2) 0.0215(19) 0.004(2) C50 0.067(3) 0.073(3) 0.050(3) -0.007(2) -0.009(2) 0.000(2) C51 0.082(3) 0.040(2) 0.077(3) -0.006(2) -0.014(3) -0.019(2) C52 0.069(3) 0.049(3) 0.150(5) -0.003(3) 0.001(3) -0.028(2) C53 0.079(4) 0.050(3) 0.113(4) 0.017(3) -0.001(3) -0.016(2) C54 0.077(3) 0.039(2) 0.051(2) 0.0051(17) -0.003(2) -0.027(2) C55 0.0316(16) 0.068(2) 0.0273(17) 0.0009(16) -0.0098(13) -0.0085(16) C56 0.061(2) 0.076(3) 0.0292(18) 0.0059(17) -0.0094(16) -0.042(2) C57 0.058(2) 0.050(2) 0.0273(17) 0.0072(15) -0.0107(15) -0.0148(18) 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 175.41(2) . . N1 P1 N2 77.65(9) . . N1 P1 Au2 109.0(3) . . N2 P1 Au2 146.3(4) . . N1 P1 Au1 109.75(7) . . N2 P1 Au1 104.03(7) . . N1 P1 P2 38.74(6) . . N2 P1 P2 39.07(6) . . Au2 P1 P2 135.7(3) . . Au1 P1 P2 114.63(3) . . N1 P2 N2 85.02(9) . . N1 P2 P1 42.50(7) . . N2 P2 P1 42.70(6) . . P1 Au2 Cl2 174.5(8) . . C1 N1 P2 128.03(15) . . C1 N1 P1 127.44(15) . . P2 N1 P1 98.76(10) . . C25 N2 P2 130.76(15) . . C25 N2 P1 130.78(15) . . P2 N2 P1 98.23(10) . . C6 C1 C2 121.4(2) . . C6 C1 N1 119.12(19) . . C2 C1 N1 119.44(19) . . C3 C2 C1 118.3(2) . . C3 C2 C7 119.1(2) . . C1 C2 C7 122.5(2) . . C4 C3 C2 121.0(2) . . C4 C3 H3 119.5 . . C2 C3 H3 119.5 . . C3 C4 C5 119.8(2) . . C3 C4 H4 120.1 . . C5 C4 H4 120.1 . . C4 C5 C6 121.4(2) . . C4 C5 H5 119.3 . . C6 C5 H5 119.3 . . C5 C6 C1 117.9(2) . . C5 C6 C16 119.0(2) . . C1 C6 C16 123.0(2) . . C12 C7 C8 120.2(2) . . C12 C7 C2 120.2(2) . . C8 C7 C2 119.5(2) . . C9 C8 C7 118.9(2) . . C9 C8 C13 119.7(2) . . C7 C8 C13 121.4(2) . . C10 C9 C8 121.8(2) . . C10 C9 H9 119.1 . . C8 C9 H9 119.1 . . C9 C10 C11 118.4(2) . . C9 C10 C14 120.4(2) . . C11 C10 C14 121.2(2) . . C10 C11 C12 122.1(2) . . C10 C11 H11 118.9 . . C12 C11 H11 118.9 . . C11 C12 C7 118.6(2) . . C11 C12 C15 120.6(2) . . C7 C12 C15 120.8(2) . . 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 119.7(2) . . C21 C16 C6 121.2(2) . . C17 C16 C6 119.0(2) . . C18 C17 C16 119.0(2) . . C18 C17 C22 119.6(2) . . C16 C17 C22 121.4(2) . . C17 C18 C19 122.2(2) . . C17 C18 H18 118.9 . . C19 C18 H18 118.9 . . C20 C19 C18 117.7(2) . . C20 C19 C23 120.6(2) . . C18 C19 C23 121.7(3) . . C19 C20 C21 122.1(2) . . C19 C20 H20 119.0 . . C21 C20 H20 119.0 . . C20 C21 C16 119.3(2) . . C20 C21 C24 119.8(2) . . C16 C21 C24 121.0(2) . . 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 . . C26 C25 C30 120.6(2) . . C26 C25 N2 120.5(2) . . C30 C25 N2 118.9(2) . . C27 C26 C25 118.4(2) . . C27 C26 C31 119.0(2) . . C25 C26 C31 122.5(2) . . C28 C27 C26 121.2(2) . . C28 C27 H27 119.4 . . C26 C27 H27 119.4 . . C29 C28 C27 119.7(2) . . C29 C28 H28 120.1 . . C27 C28 H28 120.1 . . C28 C29 C30 121.0(2) . . C28 C29 H29 119.5 . . C30 C29 H29 119.5 . . C29 C30 C25 118.9(2) . . C29 C30 C40 121.6(2) . . C25 C30 C40 119.5(2) . . C32 C31 C36 120.3(2) . . C32 C31 C26 119.5(2) . . C36 C31 C26 120.1(2) . . C33 C32 C31 118.9(2) . . C33 C32 C37 119.9(2) . . C31 C32 C37 121.2(2) . . C34 C33 C32 121.9(3) . . C34 C33 H33 119.1 . . C32 C33 H33 119.1 . . C33 C34 C35 118.2(2) . . C33 C34 C38 120.5(3) . . C35 C34 C38 121.3(3) . . C34 C35 C36 122.5(3) . . C34 C35 H35 118.8 . . C36 C35 H35 118.8 . . C35 C36 C31 118.2(2) . . C35 C36 C39 119.8(2) . . C31 C36 C39 122.1(2) . . 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 . . C45 C40 C41 120.1(2) . . C45 C40 C30 120.8(2) . . C41 C40 C30 118.9(2) . . C42 C41 C40 118.6(2) . . C42 C41 C46 120.6(2) . . C40 C41 C46 120.8(2) . . C41 C42 C43 122.2(2) . . C41 C42 H42 118.9 . . C43 C42 H42 118.9 . . C42 C43 C44 118.5(2) . . C42 C43 C47 120.0(2) . . C44 C43 C47 121.6(2) . . C45 C44 C43 121.4(2) . . C45 C44 H44 119.3 . . C43 C44 H44 119.3 . . C44 C45 C40 119.2(2) . . C44 C45 C48 119.4(2) . . C40 C45 C48 121.2(2) . . 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 . . C54 C49 C50 125.2(4) . . C54 C49 H49 117.4 . . C50 C49 H49 117.4 . . C49 C50 C51 114.4(4) . . C49 C50 H50 122.8 . . C51 C50 H50 122.8 . . C52 C51 C50 121.8(4) . . C52 C51 H51 119.1 . . C50 C51 H51 119.1 . . C51 C52 C53 119.7(5) . . C51 C52 H52 120.2 . . C53 C52 H52 120.2 . . C52 C53 C54 121.7(5) . . C52 C53 H53 119.1 . . C54 C53 H53 119.1 . . C49 C54 C53 116.7(4) . . C49 C54 H54 121.6 . . C53 C54 H54 121.6 . . C57 C55 C56 120.3(3) 2_755 . C57 C55 H55 119.8 2_755 . C56 C55 H55 119.8 . . C55 C56 C57 119.9(3) . . C55 C56 H56 120.1 . . C57 C56 H56 120.1 . . C55 C57 C56 119.8(3) 2_755 . C55 C57 H57 120.1 2_755 . C56 C57 H57 120.1 . . loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 Au1 P1 2.2361(6) . Au1 Cl1 2.3140(6) . P1 N1 1.7853(19) . P1 N2 1.7896(19) . P1 Au2 2.2360(12) . P1 P2 2.6117(9) . P2 N1 1.6536(19) . P2 N2 1.6633(19) . Cl2 Au2 2.3148(11) . N1 C1 1.431(3) . N2 C25 1.421(3) . C1 C6 1.401(3) . C1 C2 1.405(3) . C2 C3 1.400(3) . C2 C7 1.495(3) . C3 C4 1.381(3) . C3 H3 0.9500 . C4 C5 1.387(3) . C4 H4 0.9500 . C5 C6 1.398(3) . C5 H5 0.9500 . C6 C16 1.487(3) . C7 C12 1.403(3) . C7 C8 1.406(3) . C8 C9 1.393(3) . C8 C13 1.505(4) . C9 C10 1.381(4) . C9 H9 0.9500 . C10 C11 1.388(4) . C10 C14 1.512(4) . C11 C12 1.392(3) . C11 H11 0.9500 . C12 C15 1.503(3) . 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(3) . C16 C17 1.406(3) . C17 C18 1.389(3) . C17 C22 1.515(3) . C18 C19 1.392(4) . C18 H18 0.9500 . C19 C20 1.387(4) . C19 C23 1.501(4) . C20 C21 1.391(3) . C20 H20 0.9500 . C21 C24 1.504(4) . 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 C26 1.404(3) . C25 C30 1.406(3) . C26 C27 1.396(3) . C26 C31 1.498(3) . C27 C28 1.384(3) . C27 H27 0.9500 . C28 C29 1.382(3) . C28 H28 0.9500 . C29 C30 1.390(3) . C29 H29 0.9500 . C30 C40 1.484(3) . C31 C32 1.404(3) . C31 C36 1.412(3) . C32 C33 1.393(4) . C32 C37 1.509(3) . C33 C34 1.387(4) . C33 H33 0.9500 . C34 C35 1.387(4) . C34 C38 1.509(4) . C35 C36 1.392(4) . C35 H35 0.9500 . C36 C39 1.500(4) . C37 H37A 0.9800 . C37 H37B 0.9800 . C37 H37C 0.9800 . C38 H38A 0.9800 . C38 H38B 0.9800 . C38 H38C 0.9800 . C39 H39A 0.9800 . C39 H39B 0.9800 . C39 H39C 0.9800 . C40 C45 1.406(3) . C40 C41 1.413(3) . C41 C42 1.387(4) . C41 C46 1.505(3) . C42 C43 1.388(3) . C42 H42 0.9500 . C43 C44 1.396(4) . C43 C47 1.500(4) . C44 C45 1.392(3) . C44 H44 0.9500 . C45 C48 1.513(3) . C46 H46A 0.9800 . C46 H46B 0.9800 . C46 H46C 0.9800 . C47 H47A 0.9800 . C47 H47B 0.9800 . C47 H47C 0.9800 . C48 H48A 0.9800 . C48 H48B 0.9800 . C48 H48C 0.9800 . C49 C54 1.334(5) . C49 C50 1.368(6) . C49 H49 0.9500 . C50 C51 1.397(6) . C50 H50 0.9500 . C51 C52 1.331(6) . C51 H51 0.9500 . C52 C53 1.353(6) . C52 H52 0.9500 . C53 C54 1.355(6) . C53 H53 0.9500 . C54 H54 0.9500 . C55 C57 1.367(5) 2_755 C55 C56 1.371(5) . C55 H55 0.9500 . C56 C57 1.380(5) . C56 H56 0.9500 . C57 C55 1.367(5) 2_755 C57 H57 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 C1 159.0(2) . . . . P1 P2 N1 C1 154.3(2) . . . . N2 P2 N1 P1 4.64(10) . . . . N2 P1 N1 C1 -159.0(2) . . . . Au2 P1 N1 C1 -13.4(4) . . . . Au1 P1 N1 C1 100.37(18) . . . . P2 P1 N1 C1 -154.6(2) . . . . N2 P1 N1 P2 -4.40(9) . . . . Au2 P1 N1 P2 141.2(4) . . . . Au1 P1 N1 P2 -105.07(8) . . . . N1 P2 N2 C25 170.2(2) . . . . P1 P2 N2 C25 174.8(3) . . . . N1 P2 N2 P1 -4.63(10) . . . . N1 P1 N2 C25 -170.4(2) . . . . Au2 P1 N2 C25 83.8(6) . . . . Au1 P1 N2 C25 -62.9(2) . . . . P2 P1 N2 C25 -174.8(3) . . . . N1 P1 N2 P2 4.37(9) . . . . Au2 P1 N2 P2 -101.4(6) . . . . Au1 P1 N2 P2 111.94(8) . . . . P2 N1 C1 C6 137.0(2) . . . . P1 N1 C1 C6 -75.6(3) . . . . P2 N1 C1 C2 -44.0(3) . . . . P1 N1 C1 C2 103.4(2) . . . . C6 C1 C2 C3 4.3(4) . . . . N1 C1 C2 C3 -174.6(2) . . . . C6 C1 C2 C7 -173.8(2) . . . . N1 C1 C2 C7 7.2(3) . . . . C1 C2 C3 C4 -0.3(4) . . . . C7 C2 C3 C4 177.9(2) . . . . C2 C3 C4 C5 -2.2(4) . . . . C3 C4 C5 C6 0.9(4) . . . . C4 C5 C6 C1 3.0(4) . . . . C4 C5 C6 C16 -173.1(2) . . . . C2 C1 C6 C5 -5.6(4) . . . . N1 C1 C6 C5 173.3(2) . . . . C2 C1 C6 C16 170.3(2) . . . . N1 C1 C6 C16 -10.8(3) . . . . C3 C2 C7 C12 92.1(3) . . . . C1 C2 C7 C12 -89.8(3) . . . . C3 C2 C7 C8 -86.0(3) . . . . C1 C2 C7 C8 92.2(3) . . . . C12 C7 C8 C9 1.5(3) . . . . C2 C7 C8 C9 179.5(2) . . . . C12 C7 C8 C13 -179.3(2) . . . . C2 C7 C8 C13 -1.3(3) . . . . C7 C8 C9 C10 -1.0(4) . . . . C13 C8 C9 C10 179.8(2) . . . . C8 C9 C10 C11 0.2(4) . . . . C8 C9 C10 C14 -179.9(2) . . . . C9 C10 C11 C12 0.0(4) . . . . C14 C10 C11 C12 -179.8(2) . . . . C10 C11 C12 C7 0.5(4) . . . . C10 C11 C12 C15 -178.3(2) . . . . C8 C7 C12 C11 -1.2(3) . . . . C2 C7 C12 C11 -179.3(2) . . . . C8 C7 C12 C15 177.6(2) . . . . C2 C7 C12 C15 -0.4(3) . . . . C5 C6 C16 C21 -73.7(3) . . . . C1 C6 C16 C21 110.5(3) . . . . C5 C6 C16 C17 102.1(3) . . . . C1 C6 C16 C17 -73.8(3) . . . . C21 C16 C17 C18 1.4(3) . . . . C6 C16 C17 C18 -174.5(2) . . . . C21 C16 C17 C22 179.8(2) . . . . C6 C16 C17 C22 4.0(3) . . . . C16 C17 C18 C19 -1.1(4) . . . . C22 C17 C18 C19 -179.5(2) . . . . C17 C18 C19 C20 0.6(4) . . . . C17 C18 C19 C23 -178.6(2) . . . . C18 C19 C20 C21 -0.5(4) . . . . C23 C19 C20 C21 178.8(2) . . . . C19 C20 C21 C16 0.8(4) . . . . C19 C20 C21 C24 -179.7(2) . . . . C17 C16 C21 C20 -1.2(3) . . . . C6 C16 C21 C20 174.5(2) . . . . C17 C16 C21 C24 179.2(2) . . . . C6 C16 C21 C24 -5.0(4) . . . . P2 N2 C25 C26 159.38(17) . . . . P1 N2 C25 C26 -27.4(3) . . . . P2 N2 C25 C30 -20.5(3) . . . . P1 N2 C25 C30 152.67(17) . . . . C30 C25 C26 C27 -2.0(3) . . . . N2 C25 C26 C27 178.06(19) . . . . C30 C25 C26 C31 175.4(2) . . . . N2 C25 C26 C31 -4.5(3) . . . . C25 C26 C27 C28 0.8(3) . . . . C31 C26 C27 C28 -176.7(2) . . . . C26 C27 C28 C29 0.6(3) . . . . C27 C28 C29 C30 -0.7(3) . . . . C28 C29 C30 C25 -0.5(3) . . . . C28 C29 C30 C40 179.1(2) . . . . C26 C25 C30 C29 1.9(3) . . . . N2 C25 C30 C29 -178.19(19) . . . . C26 C25 C30 C40 -177.7(2) . . . . N2 C25 C30 C40 2.2(3) . . . . C27 C26 C31 C32 107.4(3) . . . . C25 C26 C31 C32 -70.0(3) . . . . C27 C26 C31 C36 -68.4(3) . . . . C25 C26 C31 C36 114.2(3) . . . . C36 C31 C32 C33 -2.7(4) . . . . C26 C31 C32 C33 -178.5(2) . . . . C36 C31 C32 C37 176.1(2) . . . . C26 C31 C32 C37 0.3(3) . . . . C31 C32 C33 C34 0.9(4) . . . . C37 C32 C33 C34 -177.9(2) . . . . C32 C33 C34 C35 0.7(4) . . . . C32 C33 C34 C38 -179.6(3) . . . . C33 C34 C35 C36 -0.5(4) . . . . C38 C34 C35 C36 179.8(3) . . . . C34 C35 C36 C31 -1.3(4) . . . . C34 C35 C36 C39 178.2(2) . . . . C32 C31 C36 C35 2.9(4) . . . . C26 C31 C36 C35 178.6(2) . . . . C32 C31 C36 C39 -176.6(2) . . . . C26 C31 C36 C39 -0.9(3) . . . . C29 C30 C40 C45 -85.2(3) . . . . C25 C30 C40 C45 94.4(3) . . . . C29 C30 C40 C41 99.7(3) . . . . C25 C30 C40 C41 -80.7(3) . . . . C45 C40 C41 C42 -2.3(3) . . . . C30 C40 C41 C42 172.8(2) . . . . C45 C40 C41 C46 -179.3(2) . . . . C30 C40 C41 C46 -4.2(3) . . . . C40 C41 C42 C43 0.0(4) . . . . C46 C41 C42 C43 176.9(2) . . . . C41 C42 C43 C44 2.2(4) . . . . C41 C42 C43 C47 -177.1(2) . . . . C42 C43 C44 C45 -2.0(4) . . . . C47 C43 C44 C45 177.3(2) . . . . C43 C44 C45 C40 -0.3(4) . . . . C43 C44 C45 C48 -174.8(2) . . . . C41 C40 C45 C44 2.5(3) . . . . C30 C40 C45 C44 -172.5(2) . . . . C41 C40 C45 C48 176.9(2) . . . . C30 C40 C45 C48 1.9(3) . . . . C54 C49 C50 C51 -7.6(7) . . . . C49 C50 C51 C52 5.1(7) . . . . C50 C51 C52 C53 -3.1(9) . . . . C51 C52 C53 C54 2.8(9) . . . . C50 C49 C54 C53 7.5(8) . . . . C52 C53 C54 C49 -4.8(8) . . . . C57 C55 C56 C57 0.7(5) 2_755 . . . C55 C56 C57 C55 -0.6(5) . . . 2_755