#------------------------------------------------------------------------------ #$Date: 2019-10-10 05:35:06 +0300 (Thu, 10 Oct 2019) $ #$Revision: 219236 $ #$URL: file:///home/coder/svn-repositories/cod/cif/7/05/88/7058886.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_7058886 loop_ _publ_author_name 'Branzi, Lorenzo' 'Baron, Marco' 'Armelao, Lidia' 'Rancan, Marzio' 'Sgarbossa, Paolo' 'Graiff, Claudia' 'P\"othig, Alexander' 'Biffis, Andrea' _publ_section_title ; Coordination chemistry of gold with N-Phosphine Oxide-Substituted Imidazolylidenes (POxIms) ; _journal_name_full 'New Journal of Chemistry' _journal_paper_doi 10.1039/C9NJ04911H _journal_year 2019 _chemical_formula_sum 'C40 H62 Au Cl N4 O2 P2' _chemical_formula_weight 925.29 _space_group_crystal_system monoclinic _space_group_IT_number 15 _space_group_name_Hall '-C 2yc' _space_group_name_H-M_alt 'C 1 2/c 1' _symmetry_space_group_name_Hall '-C 2yc' _symmetry_space_group_name_H-M 'C 1 2/c 1' _atom_sites_solution_hydrogens geom _audit_creation_method SHELXL-2014/7 _audit_update_record ; 2019-09-27 deposited with the CCDC. 2019-10-09 downloaded from the CCDC. ; _cell_angle_alpha 90 _cell_angle_beta 121.1240(10) _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 16.7669(6) _cell_length_b 27.1662(12) _cell_length_c 12.0319(4) _cell_measurement_reflns_used 999 _cell_measurement_temperature 290(2) _cell_measurement_theta_max 25 _cell_measurement_theta_min 5 _cell_volume 4691.5(3) _computing_cell_refinement 'APEX-3 (2015)' _computing_data_collection 'APEX-3 (2015)' _computing_data_reduction 'SAINT (2015)' _computing_molecular_graphics 'Mercury CSD 3.10.1' _computing_publication_material 'PARST M. Nardelli, J.Appl.Crystallogr.1995,28,659' _computing_structure_refinement 'SHELXL-2014/7 (Sheldrick, 2015)' _computing_structure_solution 'SHELXT-2014/7 (Sheldrick, 2015)' _diffrn_ambient_temperature 290(2) _diffrn_measured_fraction_theta_full 0.991 _diffrn_measured_fraction_theta_max 0.990 _diffrn_measurement_device_type 'Bruker APEX II' _diffrn_measurement_method omega-scan _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0389 _diffrn_reflns_av_unetI/netI 0.0355 _diffrn_reflns_Laue_measured_fraction_full 0.991 _diffrn_reflns_Laue_measured_fraction_max 0.990 _diffrn_reflns_limit_h_max 20 _diffrn_reflns_limit_h_min -21 _diffrn_reflns_limit_k_max 28 _diffrn_reflns_limit_k_min -35 _diffrn_reflns_limit_l_max 15 _diffrn_reflns_limit_l_min -15 _diffrn_reflns_number 24383 _diffrn_reflns_point_group_measured_fraction_full 0.991 _diffrn_reflns_point_group_measured_fraction_max 0.990 _diffrn_reflns_theta_full 25.242 _diffrn_reflns_theta_max 27.472 _diffrn_reflns_theta_min 3.478 _diffrn_source 'fine-focus sealed tube' _exptl_absorpt_coefficient_mu 3.294 _exptl_absorpt_correction_T_max 0.7459 _exptl_absorpt_correction_T_min 0.4310 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details 'Bruker APEX II SADABS' _exptl_crystal_colour colorless _exptl_crystal_density_diffrn 1.310 _exptl_crystal_density_meas ? _exptl_crystal_description prism _exptl_crystal_F_000 1888 _exptl_crystal_size_max 0.23 _exptl_crystal_size_mid 0.20 _exptl_crystal_size_min 0.19 _refine_diff_density_max 2.868 _refine_diff_density_min -0.763 _refine_diff_density_rms 0.163 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 0.921 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 240 _refine_ls_number_reflns 5334 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 0.921 _refine_ls_R_factor_all 0.0637 _refine_ls_R_factor_gt 0.0527 _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^)+(0.1155P)^2^+10.1532P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.1391 _refine_ls_wR_factor_ref 0.1497 _reflns_Friedel_coverage 0.000 _reflns_number_gt 4464 _reflns_number_total 5334 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file c9nj04911h2.cif _cod_data_source_block 6-Cl _cod_depositor_comments ; The following automatic conversions were performed: '_exptl_crystal_density_meas' value 'not measured' was changed to '?' - the value is perceived as not measured. Automatic conversion script Id: cif_fix_values 4973 2017-02-22 13:04:09Z antanas ; _cod_database_code 7058886 _shelx_shelxl_version_number 2014/7 _shelx_space_group_comment ; The symmetry employed for this shelxl refinement is uniquely defined by the following loop, which should always be used as a source of symmetry information in preference to the above space-group names. They are only intended as comments. ; _shelx_res_file ; shelx.res created by SHELXL-2014/7 TITL mo_Bfuori_A_0m_a.res in C2/c CELL 0.71073 16.7669 27.1662 12.0319 90.000 121.124 90.000 ZERR 4.00 0.0006 0.0012 0.0004 0.000 0.001 0.000 LATT 7 SYMM - X, Y, 1/2 - Z SFAC C H N O P CL AU UNIT 160 248 16 8 8 4 4 MERG 2 OMIT -3 1 1 OMIT -3 3 2 OMIT -3 1 2 OMIT 0 4 0 OMIT -3 3 1 OMIT -1 1 3 OMIT -1 5 1 OMIT -1 3 2 OMIT 1 7 0 OMIT -7 5 3 OMIT -2 4 1 OMIT 3 7 2 OMIT -7 7 2 OMIT -2 0 4 OMIT -4 0 2 OMIT 2 4 0 OMIT 1 3 4 OMIT 3 3 0 OMIT 3 11 0 OMIT -1 1 2 OMIT 4 4 1 OMIT -4 4 1 OMIT 6 4 1 OMIT -2 4 4 OMIT 1 9 3 OMIT -3 15 2 OMIT 1 1 3 FMAP 2 PLAN 20 ACTA BOND $H LIST 6 L.S. 55 TEMP 16.82 WGHT 0.115500 10.153201 FVAR 0.17320 C1 1 0.614561 0.384323 0.736811 11.00000 0.03361 0.05782 = 0.04558 -0.00344 0.02240 -0.00102 C2 1 0.706392 0.373735 0.651583 11.00000 0.04283 0.11287 = 0.07118 -0.02428 0.04173 -0.01142 AFIX 43 H2 2 0.725184 0.366514 0.592965 11.00000 -1.20000 AFIX 0 C3 1 0.760640 0.390119 0.774392 11.00000 0.03673 0.10410 = 0.06321 -0.02188 0.02909 -0.01196 AFIX 43 H3 2 0.824450 0.395866 0.816941 11.00000 -1.20000 AFIX 0 C4 1 0.538644 0.351131 0.512573 11.00000 0.03510 0.06541 = 0.04436 -0.00548 0.02198 -0.00303 C5 1 0.523409 0.300950 0.500281 11.00000 0.05010 0.06330 = 0.06499 -0.00162 0.02557 0.00577 C6 1 0.450358 0.283228 0.381352 11.00000 0.06133 0.06877 = 0.07503 -0.02089 0.03538 -0.01254 AFIX 43 H6 2 0.437838 0.249645 0.370896 11.00000 -1.20000 AFIX 0 C7 1 0.396059 0.315211 0.278273 11.00000 0.05018 0.09343 = 0.05311 -0.01541 0.02862 -0.01088 C8 1 0.414145 0.363737 0.294778 11.00000 0.05684 0.07983 = 0.04871 0.00407 0.02739 0.00090 AFIX 43 H8 2 0.377582 0.384713 0.225675 11.00000 -1.20000 AFIX 0 C9 1 0.485694 0.384431 0.411477 11.00000 0.05091 0.06496 = 0.05510 -0.00423 0.03188 -0.00340 C10 1 0.579591 0.265875 0.611703 11.00000 0.07367 0.07110 = 0.09564 0.01108 0.02444 0.01408 AFIX 137 H10A 2 0.644670 0.273340 0.651171 11.00000 -1.50000 H10B 2 0.568402 0.232685 0.579723 11.00000 -1.50000 H10C 2 0.561366 0.269335 0.674945 11.00000 -1.50000 AFIX 0 C11 1 0.319615 0.294187 0.150293 11.00000 0.06914 0.13015 = 0.06255 -0.02501 0.02456 -0.02707 AFIX 137 H11A 2 0.276953 0.319902 0.099440 11.00000 -1.50000 H11B 2 0.286864 0.268966 0.166664 11.00000 -1.50000 H11C 2 0.346637 0.280383 0.103760 11.00000 -1.50000 AFIX 0 C12 1 0.501350 0.438335 0.425250 11.00000 0.08047 0.06850 = 0.08086 0.00582 0.04156 -0.00439 AFIX 137 H12A 2 0.469987 0.452224 0.465770 11.00000 -1.50000 H12B 2 0.477288 0.452813 0.341034 11.00000 -1.50000 H12C 2 0.566917 0.444889 0.477871 11.00000 -1.50000 AFIX 0 C13 1 0.800107 0.361066 1.081899 11.00000 0.05995 0.08793 = 0.06850 0.01346 0.03304 0.01242 C14 1 0.723644 0.321335 1.036075 11.00000 0.08987 0.07100 = 0.10967 0.00844 0.05440 -0.01137 AFIX 137 H14A 2 0.749780 0.291872 1.086025 11.00000 -1.50000 H14B 2 0.699113 0.314358 0.945869 11.00000 -1.50000 H14C 2 0.674476 0.333062 1.047827 11.00000 -1.50000 AFIX 0 C15 1 0.879807 0.340530 1.067232 11.00000 0.08390 0.11973 = 0.13792 0.04066 0.06701 0.04205 AFIX 137 H15A 2 0.909524 0.313811 1.126980 11.00000 -1.50000 H15B 2 0.924530 0.366069 1.085497 11.00000 -1.50000 H15C 2 0.855045 0.328908 0.980078 11.00000 -1.50000 AFIX 0 C16 1 0.831269 0.373340 1.222089 11.00000 0.10646 0.13925 = 0.05557 0.02604 0.01836 0.00126 AFIX 137 H16A 2 0.778384 0.383530 1.227083 11.00000 -1.50000 H16B 2 0.876227 0.399485 1.252228 11.00000 -1.50000 H16C 2 0.858846 0.344744 1.275347 11.00000 -1.50000 AFIX 0 C17 1 0.808022 0.472378 1.011204 11.00000 0.05971 0.07309 = 0.06766 -0.01457 0.03862 -0.01537 C18 1 0.900583 0.467833 1.019867 11.00000 0.07697 0.11889 = 0.15705 -0.04563 0.07515 -0.04360 AFIX 137 H18A 2 0.892064 0.472280 0.935232 11.00000 -1.50000 H18B 2 0.926295 0.435789 1.052195 11.00000 -1.50000 H18C 2 0.942399 0.492532 1.077696 11.00000 -1.50000 AFIX 0 C19 1 0.818299 0.495899 1.133681 11.00000 0.12600 0.09096 = 0.07688 -0.02928 0.05951 -0.02940 AFIX 137 H19A 2 0.840594 0.471730 1.201518 11.00000 -1.50000 H19B 2 0.758892 0.508045 1.115211 11.00000 -1.50000 H19C 2 0.861852 0.522659 1.161061 11.00000 -1.50000 AFIX 0 C20 1 0.750371 0.506080 0.898537 11.00000 0.13359 0.08078 = 0.09824 0.00788 0.07200 -0.00965 AFIX 137 H20A 2 0.782629 0.536727 0.911920 11.00000 -1.50000 H20B 2 0.691548 0.512022 0.891689 11.00000 -1.50000 H20C 2 0.740086 0.491033 0.819985 11.00000 -1.50000 AFIX 0 N1 3 0.616691 0.369786 0.630027 11.00000 0.03830 0.07402 = 0.05132 -0.01351 0.02790 -0.00688 N2 3 0.704354 0.396790 0.825317 11.00000 0.03319 0.07609 = 0.04945 -0.00846 0.02337 -0.00518 O 4 0.656248 0.427333 0.991184 11.00000 0.04428 0.09711 = 0.05513 -0.00549 0.02998 0.00207 AU 7 0.500000 0.385040 0.750000 10.50000 0.02954 0.06292 = 0.04280 0.00000 0.02027 0.00000 P 5 0.738634 0.415826 0.983261 11.00000 0.03460 0.07048 = 0.04472 -0.00400 0.02144 -0.00256 CL1 6 1.020809 0.372185 0.812096 10.50000 0.08332 0.07038 = 0.31524 0.02949 0.12356 -0.00140 HKLF 4 REM mo_Bfuori_A_0m_a.res in C2/c REM R1 = 0.0527 for 4464 Fo > 4sig(Fo) and 0.0637 for all 5334 data REM 240 parameters refined using 0 restraints END WGHT 0.1045 0.0000 REM Highest difference peak 2.868, deepest hole -0.763, 1-sigma level 0.163 Q1 1 1.1233 0.3779 0.8975 11.00000 0.05 2.87 Q2 1 0.9901 0.4172 0.8591 11.00000 0.05 2.17 Q3 1 0.9945 0.3470 0.8927 11.00000 0.05 2.04 Q4 1 1.0000 0.3825 0.7500 10.50000 0.05 1.07 Q5 1 0.5000 0.3543 0.7500 10.50000 0.05 0.85 Q6 1 1.0773 0.3101 0.8617 11.00000 0.05 0.64 Q7 1 0.4362 0.3658 0.6500 11.00000 0.05 0.55 Q8 1 0.4907 0.4105 0.6969 11.00000 0.05 0.49 Q9 1 0.7793 0.3844 1.0585 11.00000 0.05 0.46 Q10 1 0.5753 0.3798 0.7849 11.00000 0.05 0.43 Q11 1 0.5000 0.2990 0.7500 10.50000 0.05 0.41 Q12 1 0.7287 0.4040 0.8964 11.00000 0.05 0.38 Q13 1 1.0000 0.3513 0.7500 10.50000 0.05 0.38 Q14 1 0.5710 0.4603 0.4229 11.00000 0.05 0.38 Q15 1 0.6281 0.3582 0.8953 11.00000 0.05 0.37 Q16 1 0.7662 0.4526 1.0013 11.00000 0.05 0.37 Q17 1 0.4852 0.3653 0.6605 11.00000 0.05 0.37 Q18 1 0.5000 0.4668 0.7500 10.50000 0.05 0.36 Q19 1 0.4512 0.4073 0.6598 11.00000 0.05 0.36 Q20 1 0.5261 0.4731 0.3807 11.00000 0.05 0.36 ; _shelx_res_checksum 4945 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, y, -z+1/2' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y, z-1/2' '-x+1/2, -y+1/2, -z' 'x+1/2, -y+1/2, z-1/2' loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_site_symmetry_order _atom_site_calc_flag _atom_site_refinement_flags_posn _atom_site_refinement_flags_adp _atom_site_refinement_flags_occupancy C1 C 0.6146(4) 0.3843(2) 0.7368(6) 0.0448(12) Uani 1 1 d . . . C2 C 0.7064(5) 0.3737(3) 0.6516(8) 0.070(2) Uani 1 1 d . . . H2 H 0.7252 0.3665 0.5930 0.084 Uiso 1 1 calc R U . C3 C 0.7606(5) 0.3901(3) 0.7744(8) 0.066(2) Uani 1 1 d . . . H3 H 0.8245 0.3959 0.8169 0.080 Uiso 1 1 calc R U . C4 C 0.5386(4) 0.3511(2) 0.5126(5) 0.0476(12) Uani 1 1 d . . . C5 C 0.5234(5) 0.3009(3) 0.5003(7) 0.0614(16) Uani 1 1 d . . . C6 C 0.4504(5) 0.2832(3) 0.3814(8) 0.0683(18) Uani 1 1 d . . . H6 H 0.4378 0.2496 0.3709 0.082 Uiso 1 1 calc R U . C7 C 0.3961(5) 0.3152(3) 0.2783(7) 0.0647(18) Uani 1 1 d . . . C8 C 0.4141(5) 0.3637(3) 0.2948(7) 0.0617(15) Uani 1 1 d . . . H8 H 0.3776 0.3847 0.2257 0.074 Uiso 1 1 calc R U . C9 C 0.4857(5) 0.3844(2) 0.4115(7) 0.0549(15) Uani 1 1 d . . . C10 C 0.5796(6) 0.2659(3) 0.6117(9) 0.089(3) Uani 1 1 d . . . H10A H 0.6447 0.2733 0.6512 0.134 Uiso 1 1 calc R U . H10B H 0.5684 0.2327 0.5797 0.134 Uiso 1 1 calc R U . H10C H 0.5614 0.2693 0.6749 0.134 Uiso 1 1 calc R U . C11 C 0.3196(6) 0.2942(4) 0.1503(8) 0.092(3) Uani 1 1 d . . . H11A H 0.2770 0.3199 0.0994 0.138 Uiso 1 1 calc R U . H11B H 0.2869 0.2690 0.1667 0.138 Uiso 1 1 calc R U . H11C H 0.3466 0.2804 0.1038 0.138 Uiso 1 1 calc R U . C12 C 0.5013(6) 0.4383(3) 0.4253(9) 0.077(2) Uani 1 1 d . . . H12A H 0.4700 0.4522 0.4658 0.115 Uiso 1 1 calc R U . H12B H 0.4773 0.4528 0.3410 0.115 Uiso 1 1 calc R U . H12C H 0.5669 0.4449 0.4779 0.115 Uiso 1 1 calc R U . C13 C 0.8001(5) 0.3611(3) 1.0819(8) 0.0722(19) Uani 1 1 d . . . C14 C 0.7236(7) 0.3213(3) 1.0361(11) 0.089(3) Uani 1 1 d . . . H14A H 0.7498 0.2919 1.0860 0.133 Uiso 1 1 calc R U . H14B H 0.6991 0.3144 0.9459 0.133 Uiso 1 1 calc R U . H14C H 0.6745 0.3331 1.0478 0.133 Uiso 1 1 calc R U . C15 C 0.8798(8) 0.3405(4) 1.0672(13) 0.109(4) Uani 1 1 d . . . H15A H 0.9095 0.3138 1.1270 0.164 Uiso 1 1 calc R U . H15B H 0.9245 0.3661 1.0855 0.164 Uiso 1 1 calc R U . H15C H 0.8550 0.3289 0.9801 0.164 Uiso 1 1 calc R U . C16 C 0.8313(10) 0.3733(5) 1.2221(10) 0.111(4) Uani 1 1 d . . . H16A H 0.7784 0.3835 1.2271 0.167 Uiso 1 1 calc R U . H16B H 0.8762 0.3995 1.2522 0.167 Uiso 1 1 calc R U . H16C H 0.8588 0.3447 1.2753 0.167 Uiso 1 1 calc R U . C17 C 0.8080(5) 0.4724(3) 1.0112(7) 0.0641(17) Uani 1 1 d . . . C18 C 0.9006(7) 0.4678(4) 1.0199(13) 0.111(4) Uani 1 1 d . . . H18A H 0.8921 0.4723 0.9352 0.166 Uiso 1 1 calc R U . H18B H 0.9263 0.4358 1.0522 0.166 Uiso 1 1 calc R U . H18C H 0.9424 0.4925 1.0777 0.166 Uiso 1 1 calc R U . C19 C 0.8183(8) 0.4959(4) 1.1337(9) 0.095(3) Uani 1 1 d . . . H19A H 0.8406 0.4717 1.2015 0.142 Uiso 1 1 calc R U . H19B H 0.7589 0.5080 1.1152 0.142 Uiso 1 1 calc R U . H19C H 0.8619 0.5227 1.1611 0.142 Uiso 1 1 calc R U . C20 C 0.7504(9) 0.5061(4) 0.8985(10) 0.099(3) Uani 1 1 d . . . H20A H 0.7826 0.5367 0.9119 0.148 Uiso 1 1 calc R U . H20B H 0.6915 0.5120 0.8917 0.148 Uiso 1 1 calc R U . H20C H 0.7401 0.4910 0.8200 0.148 Uiso 1 1 calc R U . N1 N 0.6167(4) 0.3698(2) 0.6300(5) 0.0523(11) Uani 1 1 d . . . N2 N 0.7044(4) 0.3968(2) 0.8253(5) 0.0520(12) Uani 1 1 d . . . O O 0.6562(3) 0.4273(2) 0.9912(4) 0.0635(12) Uani 1 1 d . . . Au Au 0.5000 0.38504(2) 0.7500 0.04435(14) Uani 1 2 d S T P P P 0.73863(10) 0.41583(6) 0.98326(14) 0.0495(4) Uani 1 1 d . . . Cl1 Cl 1.0208(5) 0.37218(18) 0.8121(10) 0.147(5) Uani 0.5 1 d . . 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 C1 0.034(3) 0.058(3) 0.046(3) -0.003(2) 0.022(2) -0.001(2) C2 0.043(4) 0.113(6) 0.071(5) -0.024(4) 0.042(4) -0.011(4) C3 0.037(3) 0.104(6) 0.063(4) -0.022(3) 0.029(3) -0.012(3) C4 0.035(3) 0.065(4) 0.044(3) -0.005(2) 0.022(2) -0.003(2) C5 0.050(4) 0.063(4) 0.065(4) -0.002(3) 0.026(3) 0.006(3) C6 0.061(4) 0.069(4) 0.075(4) -0.021(3) 0.035(4) -0.013(3) C7 0.050(4) 0.093(5) 0.053(3) -0.015(3) 0.029(3) -0.011(3) C8 0.057(4) 0.080(4) 0.049(3) 0.004(3) 0.027(3) 0.001(3) C9 0.051(4) 0.065(4) 0.055(4) -0.004(3) 0.032(3) -0.003(3) C10 0.074(5) 0.071(5) 0.096(6) 0.011(4) 0.024(5) 0.014(4) C11 0.069(5) 0.130(8) 0.063(5) -0.025(5) 0.025(4) -0.027(5) C12 0.080(5) 0.068(5) 0.081(5) 0.006(4) 0.042(4) -0.004(4) C13 0.060(4) 0.088(5) 0.069(4) 0.013(4) 0.033(4) 0.012(4) C14 0.090(6) 0.071(5) 0.110(7) 0.008(5) 0.054(6) -0.011(4) C15 0.084(7) 0.120(8) 0.138(9) 0.041(7) 0.067(7) 0.042(6) C16 0.106(9) 0.139(9) 0.056(5) 0.026(5) 0.018(5) 0.001(7) C17 0.060(4) 0.073(4) 0.068(4) -0.015(3) 0.039(3) -0.015(3) C18 0.077(6) 0.119(8) 0.157(10) -0.046(7) 0.075(7) -0.044(6) C19 0.126(8) 0.091(6) 0.077(5) -0.029(5) 0.060(6) -0.029(6) C20 0.134(9) 0.081(6) 0.098(7) 0.008(5) 0.072(7) -0.010(6) N1 0.038(3) 0.074(3) 0.051(3) -0.014(2) 0.028(2) -0.007(2) N2 0.033(2) 0.076(3) 0.049(3) -0.008(2) 0.023(2) -0.005(2) O 0.044(2) 0.097(3) 0.055(2) -0.005(2) 0.030(2) 0.002(2) Au 0.02954(17) 0.0629(2) 0.04280(18) 0.000 0.02027(13) 0.000 P 0.0346(7) 0.0705(10) 0.0447(7) -0.0040(6) 0.0214(6) -0.0026(6) Cl1 0.083(5) 0.070(2) 0.315(16) 0.029(4) 0.124(8) -0.001(2) loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 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_3 N1 C1 N2 104.6(5) . N1 C1 Au 124.8(4) . N2 C1 Au 130.6(4) . C3 C2 N1 106.3(6) . C3 C2 H2 126.8 . N1 C2 H2 126.8 . C2 C3 N2 107.6(6) . C2 C3 H3 126.2 . N2 C3 H3 126.2 . C9 C4 C5 123.0(6) . C9 C4 N1 118.2(6) . C5 C4 N1 118.6(6) . C6 C5 C4 117.6(7) . C6 C5 C10 120.2(7) . C4 C5 C10 122.1(7) . C5 C6 C7 121.1(7) . C5 C6 H6 119.5 . C7 C6 H6 119.5 . C8 C7 C6 119.0(6) . C8 C7 C11 121.8(8) . C6 C7 C11 119.2(8) . C7 C8 C9 123.3(7) . C7 C8 H8 118.3 . C9 C8 H8 118.3 . C4 C9 C8 116.0(6) . C4 C9 C12 122.9(7) . C8 C9 C12 121.1(7) . C5 C10 H10A 109.5 . C5 C10 H10B 109.5 . H10A C10 H10B 109.5 . C5 C10 H10C 109.5 . H10A C10 H10C 109.5 . H10B C10 H10C 109.5 . C7 C11 H11A 109.5 . C7 C11 H11B 109.5 . H11A C11 H11B 109.5 . C7 C11 H11C 109.5 . H11A C11 H11C 109.5 . H11B C11 H11C 109.5 . C9 C12 H12A 109.5 . C9 C12 H12B 109.5 . H12A C12 H12B 109.5 . C9 C12 H12C 109.5 . H12A C12 H12C 109.5 . H12B C12 H12C 109.5 . C16 C13 C15 112.6(9) . C16 C13 C14 107.2(8) . C15 C13 C14 108.4(9) . C16 C13 P 107.0(7) . C15 C13 P 116.5(6) . C14 C13 P 104.4(6) . C13 C14 H14A 109.5 . C13 C14 H14B 109.5 . H14A C14 H14B 109.5 . C13 C14 H14C 109.5 . H14A C14 H14C 109.5 . H14B C14 H14C 109.5 . C13 C15 H15A 109.5 . C13 C15 H15B 109.5 . H15A C15 H15B 109.5 . C13 C15 H15C 109.5 . H15A C15 H15C 109.5 . H15B C15 H15C 109.5 . C13 C16 H16A 109.5 . C13 C16 H16B 109.5 . H16A C16 H16B 109.5 . C13 C16 H16C 109.5 . H16A C16 H16C 109.5 . H16B C16 H16C 109.5 . C18 C17 C20 105.8(8) . C18 C17 C19 111.6(8) . C20 C17 C19 108.3(7) . C18 C17 P 118.3(6) . C20 C17 P 106.9(6) . C19 C17 P 105.6(5) . C17 C18 H18A 109.5 . C17 C18 H18B 109.5 . H18A C18 H18B 109.5 . C17 C18 H18C 109.5 . H18A C18 H18C 109.5 . H18B C18 H18C 109.5 . C17 C19 H19A 109.5 . C17 C19 H19B 109.5 . H19A C19 H19B 109.5 . C17 C19 H19C 109.5 . H19A C19 H19C 109.5 . H19B C19 H19C 109.5 . C17 C20 H20A 109.5 . C17 C20 H20B 109.5 . H20A C20 H20B 109.5 . C17 C20 H20C 109.5 . H20A C20 H20C 109.5 . H20B C20 H20C 109.5 . C1 N1 C2 110.8(5) . C1 N1 C4 125.2(5) . C2 N1 C4 124.0(5) . C1 N2 C3 110.7(5) . C1 N2 P 122.0(4) . C3 N2 P 127.2(5) . C1 Au C1 178.9(3) 2_656 O P N2 109.9(3) . O P C13 111.2(3) . N2 P C13 102.7(3) . O P C17 109.6(3) . N2 P C17 105.3(3) . C13 P C17 117.5(4) . loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 C1 N1 1.362(8) . C1 N2 1.363(8) . C1 Au 2.008(6) . C2 C3 1.349(11) . C2 N1 1.392(8) . C2 H2 0.9300 . C3 N2 1.377(9) . C3 H3 0.9300 . C4 C9 1.403(9) . C4 C5 1.381(9) . C4 N1 1.433(7) . C5 C6 1.403(10) . C5 C10 1.512(11) . C6 C7 1.398(11) . C6 H6 0.9300 . C7 C8 1.344(11) . C7 C11 1.517(10) . C8 C9 1.409(10) . C8 H8 0.9300 . C9 C12 1.482(10) . C10 H10A 0.9600 . C10 H10B 0.9600 . C10 H10C 0.9600 . C11 H11A 0.9600 . C11 H11B 0.9600 . C11 H11C 0.9600 . C12 H12A 0.9600 . C12 H12B 0.9600 . C12 H12C 0.9600 . C13 C16 1.523(14) . C13 C15 1.540(12) . C13 C14 1.543(12) . C13 P 1.849(8) . 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 H16A 0.9600 . C16 H16B 0.9600 . C16 H16C 0.9600 . C17 C18 1.506(12) . C17 C20 1.502(13) . C17 C19 1.532(10) . C17 P 1.850(7) . C18 H18A 0.9600 . C18 H18B 0.9600 . C18 H18C 0.9600 . C19 H19A 0.9600 . C19 H19B 0.9600 . C19 H19C 0.9600 . C20 H20A 0.9600 . C20 H20B 0.9600 . C20 H20C 0.9600 . N2 P 1.755(5) . O P 1.467(4) . Au C1 2.008(6) 2_656 Cl1 Cl1 1.28(2) 2_756