#------------------------------------------------------------------------------ #$Date: 2023-07-13 12:34:52 +0100 (Thu, 13 Jul 2023) $ #$Revision: 285197 $ #$URL: svn://www.crystallography.net/cod/cif/3/00/02/3000277.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_3000277 loop_ _publ_author_name 'Daniel Kratzert' _journal_name_full 'Personal communication to COD' _journal_year 2023 _chemical_formula_moiety 'C17 H14 Au Cl N O P' _chemical_formula_sum 'C17 H14 Au Cl N O P' _chemical_formula_weight 511.68 _space_group_crystal_system monoclinic _space_group_IT_number 14 _space_group_name_Hall '-P 2yn' _space_group_name_H-M_alt 'P 1 21/n 1' _atom_sites_solution_hydrogens geom _atom_sites_solution_primary direct _audit_creation_method ; FinalCif V66 by Daniel Kratzert, Freiburg 2019, https://github.com/dkratzert/FinalCif ; _cell_angle_alpha 90 _cell_angle_beta 90.945(3) _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 8.4537(4) _cell_length_b 10.9203(5) _cell_length_c 18.0807(12) _cell_measurement_reflns_used 9499 _cell_measurement_temperature 100(2) _cell_measurement_theta_max 30.5395 _cell_measurement_theta_min 2.256 _cell_volume 1668.93(16) _computing_cell_refinement 'SAINT V8.40A' _computing_data_collection 'Bruker BIS V6.2.14/2020-04-30' _computing_data_reduction 'SAINT V8.40A' _computing_structure_refinement 'SHELXL-2018/3 (Sheldrick, 2018)' _computing_structure_solution 'SHELXT 2014/5 (Sheldrick, 2014)' _diffrn_ambient_environment N~2~ _diffrn_ambient_temperature 100(2) _diffrn_detector CPAD _diffrn_detector_area_resol_mean 7.41 _diffrn_detector_type 'Bruker PHOTON III' _diffrn_measured_fraction_theta_full 1.000 _diffrn_measured_fraction_theta_max 0.998 _diffrn_measurement_device 'three-circle diffractometer' _diffrn_measurement_device_type 'Bruker D8 VENTURE dual wavelength Mo/Cu' _diffrn_measurement_method '\w and \f scans' _diffrn_measurement_specimen_support 'MiTeGen micromount' _diffrn_radiation_monochromator 'mirror optics' _diffrn_radiation_probe x-ray _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0391 _diffrn_reflns_av_unetI/netI 0.0134 _diffrn_reflns_Laue_measured_fraction_full 1.000 _diffrn_reflns_Laue_measured_fraction_max 0.998 _diffrn_reflns_limit_h_max 12 _diffrn_reflns_limit_h_min -12 _diffrn_reflns_limit_k_max 15 _diffrn_reflns_limit_k_min -15 _diffrn_reflns_limit_l_max 25 _diffrn_reflns_limit_l_min -25 _diffrn_reflns_number 86703 _diffrn_reflns_point_group_measured_fraction_full 1.000 _diffrn_reflns_point_group_measured_fraction_max 0.998 _diffrn_reflns_theta_full 25.242 _diffrn_reflns_theta_max 30.515 _diffrn_reflns_theta_min 2.179 _diffrn_source 'microfocus sealed X-ray tube' _diffrn_source_current 1.4 _diffrn_source_type 'Incoatec I\ms' _diffrn_source_voltage 50.0 _exptl_absorpt_coefficient_mu 9.070 _exptl_absorpt_correction_T_max 0.7461 _exptl_absorpt_correction_T_min 0.4787 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D., J. Appl. Cryst. 48 (2015) 3-10 ; _exptl_crystal_colour colourless _exptl_crystal_density_diffrn 2.036 _exptl_crystal_description plate _exptl_crystal_F_000 968 _exptl_crystal_recrystallization_method 'The compound was crystallized by diffusion of hexane in CHCl3 at 25 \%C' _exptl_crystal_size_max 0.180 _exptl_crystal_size_mid 0.100 _exptl_crystal_size_min 0.040 _refine_diff_density_max 0.968 _refine_diff_density_min -0.769 _refine_diff_density_rms 0.079 _refine_ls_extinction_coef . _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.146 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 199 _refine_ls_number_reflns 5095 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.146 _refine_ls_R_factor_all 0.0147 _refine_ls_R_factor_gt 0.0131 _refine_ls_shift/su_max 0.008 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.0071P)^2^+1.4600P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0290 _refine_ls_wR_factor_ref 0.0296 _reflns_Friedel_coverage 0.000 _reflns_Friedel_fraction_full . _reflns_Friedel_fraction_max . _reflns_number_gt 4855 _reflns_number_total 5095 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file mo_BreitMR_5_783_0m_a-finalcif-Kopie.cif _cod_data_source_block BreitMR_5_783 _cod_depositor_comments ;Releasing structure 3000277 into public domain as personal communication to COD. ; _cod_original_sg_symbol_H-M 'P 21/n' _cod_database_code 3000277 _cod_database_fobs_code 3000277 _shelx_shelxl_version_number 2018/3 _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 0.292 _shelx_estimated_absorpt_t_max 0.713 _olex2_diffrn_ambient_temperature_device 'Oxford Cryostream 800' _shelx_res_file ; TITL mo_BreitMR_5_783_0m_a.res in P2(1)/n mo_BreitMR_5_783_0m_a.res created by SHELXL-2018/3 at 11:33:46 on 20-Aug-2020 REM Old TITL Integration of BreitMR_5_783 REM SHELXT solution in P2(1)/n REM R1 0.043, Rweak 0.004, Alpha 0.061, Orientation as input REM Formula found by SHELXT: C17 Au Cl N O P CELL 0.71073 8.4537 10.9203 18.0807 90.000 90.945 90.000 ZERR 4.000 0.0004 0.0005 0.0012 0.000 0.003 0.000 LATT 1 SYMM 1/2-X, 1/2+Y, 1/2-Z SFAC C H AU CL N O P UNIT 68 56 4 4 4 4 4 TEMP -173.150 SIZE 0.040 0.100 0.180 L.S. 10 BOND $H LIST 4 ACTA CONF EQIV $1 -x+1, -y+1, -z+1 HTAB N1 O1_$1 FMAP 2 PLAN 20 WGHT 0.007100 1.460000 FVAR 0.31332 AU1 3 0.532561 0.766038 0.670971 11.00000 0.01832 0.01265 = 0.01656 0.00089 0.00241 -0.00006 O1 6 0.577502 0.349520 0.492563 11.00000 0.05588 0.02289 = 0.01803 0.00149 0.00670 0.01306 N1 5 0.497130 0.451079 0.595278 11.00000 0.02658 0.01483 = 0.01488 0.00221 0.00165 0.00410 AFIX 43 H1 2 0.468465 0.513494 0.567341 11.00000 -1.20000 AFIX 0 CL1 4 0.685298 0.934637 0.647815 11.00000 0.02198 0.01547 = 0.02836 0.00332 0.00454 -0.00161 P1 7 0.385973 0.603658 0.699635 11.00000 0.01711 0.01301 = 0.01493 0.00059 0.00073 -0.00005 C1 1 0.476169 0.460644 0.670120 11.00000 0.01720 0.01438 = 0.01556 0.00039 0.00137 -0.00054 C2 1 0.520694 0.367375 0.715933 11.00000 0.02311 0.01802 = 0.01687 0.00274 0.00044 0.00164 AFIX 43 H2 2 0.508875 0.374006 0.767939 11.00000 -1.20000 AFIX 0 C3 1 0.585224 0.259971 0.684027 11.00000 0.02654 0.01640 = 0.02229 0.00573 0.00055 0.00368 AFIX 43 H3 2 0.616425 0.193856 0.715144 11.00000 -1.20000 AFIX 0 C4 1 0.603098 0.250216 0.609581 11.00000 0.02747 0.01418 = 0.02214 0.00196 0.00236 0.00349 AFIX 43 H4 2 0.644336 0.176743 0.589411 11.00000 -1.20000 AFIX 0 C5 1 0.560378 0.349687 0.561006 11.00000 0.02732 0.01672 = 0.02002 0.00047 0.00228 0.00308 C6 1 0.360823 0.589573 0.798735 11.00000 0.01985 0.01517 = 0.01589 -0.00028 0.00110 0.00102 C9 1 0.330899 0.575961 0.951500 11.00000 0.03385 0.03148 = 0.01652 -0.00111 0.00384 -0.00285 AFIX 43 H9 2 0.320898 0.571170 1.003677 11.00000 -1.20000 AFIX 0 C8 1 0.211502 0.532013 0.905762 11.00000 0.02782 0.02630 = 0.02099 0.00085 0.00571 -0.00516 AFIX 43 H8 2 0.119470 0.496970 0.926537 11.00000 -1.20000 AFIX 0 C7 1 0.225590 0.538907 0.829288 11.00000 0.02315 0.02226 = 0.02028 0.00039 0.00242 -0.00540 AFIX 43 H7 2 0.142958 0.509050 0.797938 11.00000 -1.20000 AFIX 0 C10 1 0.466094 0.627348 0.921197 11.00000 0.02904 0.04530 = 0.01737 -0.00268 -0.00165 -0.00971 AFIX 43 H10 2 0.548082 0.657574 0.952786 11.00000 -1.20000 AFIX 0 C11 1 0.481292 0.634486 0.845149 11.00000 0.02060 0.03449 = 0.01801 -0.00075 0.00146 -0.00587 AFIX 43 H11 2 0.573371 0.669822 0.824592 11.00000 -1.20000 AFIX 0 C12 1 0.192289 0.595565 0.655759 11.00000 0.01838 0.02005 = 0.01630 0.00065 0.00027 0.00172 C13 1 0.112019 0.484169 0.648349 11.00000 0.02583 0.02306 = 0.03891 0.00413 -0.00816 -0.00234 AFIX 43 H13 2 0.160019 0.410521 0.665409 11.00000 -1.20000 AFIX 0 C14 1 -0.038635 0.481484 0.615861 11.00000 0.02947 0.03531 = 0.05181 0.00182 -0.01345 -0.00778 AFIX 43 H14 2 -0.093454 0.405963 0.610603 11.00000 -1.20000 AFIX 0 C15 1 -0.108431 0.589537 0.591187 11.00000 0.02031 0.04847 = 0.03415 0.00401 -0.00558 0.00256 AFIX 43 H15 2 -0.211456 0.587797 0.569419 11.00000 -1.20000 AFIX 0 C16 1 -0.028895 0.699261 0.598142 11.00000 0.02581 0.03392 = 0.02733 0.00592 0.00045 0.01011 AFIX 43 H16 2 -0.077579 0.772779 0.581301 11.00000 -1.20000 AFIX 0 C17 1 0.121570 0.702911 0.629541 11.00000 0.02447 0.02084 = 0.02189 0.00187 0.00395 0.00562 AFIX 43 H17 2 0.176665 0.778542 0.633230 11.00000 -1.20000 AFIX 0 HKLF 4 REM mo_BreitMR_5_783_0m_a.res in P2(1)/n REM wR2 = 0.029567, GooF = S = 1.14596, Restrained GooF = 1.14596 for all data REM R1 = 0.013115 for 4855 Fo > 4sig(Fo) and 0.014685 for all 5095 data REM 199 parameters refined using 0 restraints END WGHT 0.0071 1.4599 REM Highest difference peak 0.968, deepest hole -0.769, 1-sigma level 0.079 Q1 1 0.4589 0.7661 0.6456 11.00000 0.05 0.97 Q2 1 0.6177 0.7601 0.7013 11.00000 0.05 0.79 Q3 1 0.5939 0.3298 0.6927 11.00000 0.05 0.54 Q4 1 0.1465 0.6463 0.6428 11.00000 0.05 0.50 Q5 1 0.5265 0.8247 0.6715 11.00000 0.05 0.48 Q6 1 0.2862 0.6040 0.6786 11.00000 0.05 0.46 Q7 1 0.2997 0.5476 0.8125 11.00000 0.05 0.44 Q8 1 0.2308 0.5188 0.8672 11.00000 0.05 0.42 Q9 1 0.4206 0.5216 0.6837 11.00000 0.05 0.40 Q10 1 -0.1228 0.5353 0.6737 11.00000 0.05 0.40 Q11 1 0.2808 0.5398 0.9258 11.00000 0.05 0.39 Q12 1 0.6194 0.9417 0.6221 11.00000 0.05 0.37 Q13 1 0.4706 0.6638 0.6797 11.00000 0.05 0.37 Q14 1 0.0845 0.6891 0.5990 11.00000 0.05 0.37 Q15 1 0.4625 0.6362 0.8838 11.00000 0.05 0.36 Q16 1 0.1464 0.5457 0.6505 11.00000 0.05 0.35 Q17 1 0.5143 0.4157 0.6928 11.00000 0.05 0.34 Q18 1 0.4641 0.4002 0.6914 11.00000 0.05 0.34 Q19 1 0.3689 0.5970 0.7597 11.00000 0.05 0.34 Q20 1 0.0464 0.7046 0.6287 11.00000 0.05 0.34 ; loop_ _space_group_symop_operation_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, -y-1/2, z-1/2' loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_site_symmetry_order _atom_site_calc_flag _atom_site_refinement_flags_posn _atom_site_refinement_flags_adp _atom_site_refinement_flags_occupancy _atom_site_disorder_assembly _atom_site_disorder_group Au1 Au 0.53256(2) 0.76604(2) 0.67097(2) 0.01582(2) Uani 1 1 d . . . . . O1 O 0.5775(2) 0.34952(13) 0.49256(7) 0.0322(3) Uani 1 1 d . . . . . N1 N 0.49713(18) 0.45108(13) 0.59528(8) 0.0187(3) Uani 1 1 d . . . . . H1 H 0.468465 0.513494 0.567341 0.022 Uiso 1 1 calc R U . . . Cl1 Cl 0.68530(5) 0.93464(4) 0.64781(2) 0.02189(8) Uani 1 1 d . . . . . P1 P 0.38597(5) 0.60366(4) 0.69964(2) 0.01501(8) Uani 1 1 d . . . . . C1 C 0.47617(19) 0.46064(15) 0.67012(9) 0.0157(3) Uani 1 1 d . . . . . C2 C 0.5207(2) 0.36737(16) 0.71593(10) 0.0193(3) Uani 1 1 d . . . . . H2 H 0.508875 0.374006 0.767939 0.023 Uiso 1 1 calc R U . . . C3 C 0.5852(2) 0.25997(16) 0.68403(10) 0.0217(3) Uani 1 1 d . . . . . H3 H 0.616425 0.193856 0.715144 0.026 Uiso 1 1 calc R U . . . C4 C 0.6031(2) 0.25022(15) 0.60958(10) 0.0212(3) Uani 1 1 d . . . . . H4 H 0.644336 0.176743 0.589411 0.025 Uiso 1 1 calc R U . . . C5 C 0.5604(2) 0.34969(16) 0.56101(10) 0.0213(3) Uani 1 1 d . . . . . C6 C 0.3608(2) 0.58957(15) 0.79873(9) 0.0170(3) Uani 1 1 d . . . . . C9 C 0.3309(2) 0.57596(19) 0.95150(10) 0.0272(4) Uani 1 1 d . . . . . H9 H 0.320898 0.571170 1.003677 0.033 Uiso 1 1 calc R U . . . C8 C 0.2115(2) 0.53201(18) 0.90576(10) 0.0250(4) Uani 1 1 d . . . . . H8 H 0.119470 0.496970 0.926537 0.030 Uiso 1 1 calc R U . . . C7 C 0.2256(2) 0.53891(17) 0.82929(10) 0.0219(3) Uani 1 1 d . . . . . H7 H 0.142958 0.509050 0.797938 0.026 Uiso 1 1 calc R U . . . C10 C 0.4661(2) 0.6273(2) 0.92120(11) 0.0306(4) Uani 1 1 d . . . . . H10 H 0.548082 0.657574 0.952786 0.037 Uiso 1 1 calc R U . . . C11 C 0.4813(2) 0.63449(19) 0.84515(10) 0.0244(4) Uani 1 1 d . . . . . H11 H 0.573371 0.669822 0.824592 0.029 Uiso 1 1 calc R U . . . C12 C 0.1923(2) 0.59557(16) 0.65576(9) 0.0182(3) Uani 1 1 d . . . . . C13 C 0.1120(2) 0.48417(19) 0.64835(12) 0.0294(4) Uani 1 1 d . . . . . H13 H 0.160019 0.410521 0.665409 0.035 Uiso 1 1 calc R U . . . C14 C -0.0386(3) 0.4815(2) 0.61586(14) 0.0390(5) Uani 1 1 d . . . . . H14 H -0.093454 0.405963 0.610603 0.047 Uiso 1 1 calc R U . . . C15 C -0.1084(2) 0.5895(2) 0.59119(12) 0.0344(5) Uani 1 1 d . . . . . H15 H -0.211456 0.587797 0.569419 0.041 Uiso 1 1 calc R U . . . C16 C -0.0289(2) 0.6993(2) 0.59814(11) 0.0290(4) Uani 1 1 d . . . . . H16 H -0.077579 0.772779 0.581301 0.035 Uiso 1 1 calc R U . . . C17 C 0.1216(2) 0.70291(17) 0.62954(10) 0.0224(3) Uani 1 1 d . . . . . H17 H 0.176665 0.778542 0.633230 0.027 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 0.01832(3) 0.01265(3) 0.01656(3) 0.00089(2) 0.00241(2) -0.00006(2) O1 0.0559(10) 0.0229(7) 0.0180(6) 0.0015(5) 0.0067(6) 0.0131(6) N1 0.0266(7) 0.0148(6) 0.0149(6) 0.0022(5) 0.0017(5) 0.0041(5) Cl1 0.02198(19) 0.01547(17) 0.0284(2) 0.00332(15) 0.00454(16) -0.00161(14) P1 0.01711(18) 0.01301(18) 0.01493(18) 0.00059(14) 0.00073(14) -0.00005(14) C1 0.0172(7) 0.0144(7) 0.0156(7) 0.0004(5) 0.0014(6) -0.0005(6) C2 0.0231(8) 0.0180(8) 0.0169(7) 0.0027(6) 0.0004(6) 0.0016(6) C3 0.0265(8) 0.0164(8) 0.0223(8) 0.0057(6) 0.0006(7) 0.0037(6) C4 0.0275(9) 0.0142(7) 0.0221(8) 0.0020(6) 0.0024(7) 0.0035(6) C5 0.0273(9) 0.0167(8) 0.0200(8) 0.0005(6) 0.0023(7) 0.0031(6) C6 0.0198(8) 0.0152(7) 0.0159(7) -0.0003(6) 0.0011(6) 0.0010(6) C9 0.0339(10) 0.0315(10) 0.0165(8) -0.0011(7) 0.0038(7) -0.0029(8) C8 0.0278(9) 0.0263(9) 0.0210(8) 0.0009(7) 0.0057(7) -0.0052(7) C7 0.0231(8) 0.0223(8) 0.0203(8) 0.0004(6) 0.0024(6) -0.0054(7) C10 0.0290(10) 0.0453(12) 0.0174(8) -0.0027(8) -0.0016(7) -0.0097(9) C11 0.0206(8) 0.0345(10) 0.0180(8) -0.0008(7) 0.0015(6) -0.0059(7) C12 0.0184(7) 0.0200(8) 0.0163(7) 0.0006(6) 0.0003(6) 0.0017(6) C13 0.0258(9) 0.0231(9) 0.0389(11) 0.0041(8) -0.0082(8) -0.0023(7) C14 0.0295(11) 0.0353(12) 0.0518(14) 0.0018(10) -0.0135(10) -0.0078(9) C15 0.0203(9) 0.0485(13) 0.0341(11) 0.0040(9) -0.0056(8) 0.0026(9) C16 0.0258(9) 0.0339(10) 0.0273(9) 0.0059(8) 0.0004(7) 0.0101(8) C17 0.0245(8) 0.0208(8) 0.0219(8) 0.0019(6) 0.0039(7) 0.0056(7) 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' Au Au -2.0133 8.8022 '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' 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' 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 177.086(16) . . C1 N1 C5 124.13(15) . . C1 N1 H1 117.9 . . C5 N1 H1 117.9 . . C12 P1 C6 107.99(8) . . C12 P1 C1 102.11(8) . . C6 P1 C1 105.85(7) . . C12 P1 Au1 116.06(6) . . C6 P1 Au1 111.82(6) . . C1 P1 Au1 112.14(6) . . C2 C1 N1 120.28(15) . . C2 C1 P1 125.15(13) . . N1 C1 P1 114.57(12) . . C1 C2 C3 118.35(16) . . C1 C2 H2 120.8 . . C3 C2 H2 120.8 . . C4 C3 C2 121.07(16) . . C4 C3 H3 119.5 . . C2 C3 H3 119.5 . . C3 C4 C5 120.90(16) . . C3 C4 H4 119.5 . . C5 C4 H4 119.5 . . O1 C5 N1 119.88(16) . . O1 C5 C4 124.88(16) . . N1 C5 C4 115.24(15) . . C7 C6 C11 119.74(16) . . C7 C6 P1 122.40(13) . . C11 C6 P1 117.84(13) . . C8 C9 C10 120.05(17) . . C8 C9 H9 120.0 . . C10 C9 H9 120.0 . . C9 C8 C7 120.18(17) . . C9 C8 H8 119.9 . . C7 C8 H8 119.9 . . C8 C7 C6 119.99(17) . . C8 C7 H7 120.0 . . C6 C7 H7 120.0 . . C11 C10 C9 120.20(18) . . C11 C10 H10 119.9 . . C9 C10 H10 119.9 . . C10 C11 C6 119.84(17) . . C10 C11 H11 120.1 . . C6 C11 H11 120.1 . . C17 C12 C13 119.59(17) . . C17 C12 P1 119.17(14) . . C13 C12 P1 121.24(14) . . C14 C13 C12 119.82(19) . . C14 C13 H13 120.1 . . C12 C13 H13 120.1 . . C15 C14 C13 119.8(2) . . C15 C14 H14 120.1 . . C13 C14 H14 120.1 . . C16 C15 C14 120.32(19) . . C16 C15 H15 119.8 . . C14 C15 H15 119.8 . . C15 C16 C17 120.37(19) . . C15 C16 H16 119.8 . . C17 C16 H16 119.8 . . C16 C17 C12 120.04(18) . . C16 C17 H17 120.0 . . C12 C17 H17 120.0 . . loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 Au1 P1 2.2293(4) . Au1 Cl1 2.2913(4) . O1 C5 1.248(2) . N1 C1 1.372(2) . N1 C5 1.381(2) . N1 H1 0.8800 . P1 C12 1.8098(18) . P1 C6 1.8144(17) . P1 C1 1.8217(17) . C1 C2 1.362(2) . C2 C3 1.420(2) . C2 H2 0.9500 . C3 C4 1.361(3) . C3 H3 0.9500 . C4 C5 1.439(2) . C4 H4 0.9500 . C6 C7 1.393(2) . C6 C11 1.398(2) . C9 C8 1.380(3) . C9 C10 1.394(3) . C9 H9 0.9500 . C8 C7 1.392(2) . C8 H8 0.9500 . C7 H7 0.9500 . C10 C11 1.385(3) . C10 H10 0.9500 . C11 H11 0.9500 . C12 C17 1.395(2) . C12 C13 1.398(3) . C13 C14 1.394(3) . C13 H13 0.9500 . C14 C15 1.390(3) . C14 H14 0.9500 . C15 C16 1.379(3) . C15 H15 0.9500 . C16 C17 1.385(3) . C16 H16 0.9500 . C17 H17 0.9500 . loop_ _geom_hbond_atom_site_label_D _geom_hbond_atom_site_label_H _geom_hbond_atom_site_label_A _geom_hbond_distance_DH _geom_hbond_distance_HA _geom_hbond_distance_DA _geom_hbond_angle_DHA _geom_hbond_site_symmetry_A _geom_hbond_publ_flag N1 H1 O1 0.88 1.88 2.762(2) 175.9 3_666 yes 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 C5 N1 C1 C2 1.0(3) . . . . C5 N1 C1 P1 -178.68(14) . . . . C12 P1 C1 C2 -115.83(16) . . . . C6 P1 C1 C2 -2.92(18) . . . . Au1 P1 C1 C2 119.26(15) . . . . C12 P1 C1 N1 63.79(14) . . . . C6 P1 C1 N1 176.70(12) . . . . Au1 P1 C1 N1 -61.12(13) . . . . N1 C1 C2 C3 -1.5(3) . . . . P1 C1 C2 C3 178.12(14) . . . . C1 C2 C3 C4 0.3(3) . . . . C2 C3 C4 C5 1.4(3) . . . . C1 N1 C5 O1 -178.90(18) . . . . C1 N1 C5 C4 0.7(3) . . . . C3 C4 C5 O1 177.7(2) . . . . C3 C4 C5 N1 -1.9(3) . . . . C12 P1 C6 C7 20.19(17) . . . . C1 P1 C6 C7 -88.56(16) . . . . Au1 P1 C6 C7 149.05(13) . . . . C12 P1 C6 C11 -158.23(14) . . . . C1 P1 C6 C11 93.02(15) . . . . Au1 P1 C6 C11 -29.36(16) . . . . C10 C9 C8 C7 0.0(3) . . . . C9 C8 C7 C6 0.4(3) . . . . C11 C6 C7 C8 -0.7(3) . . . . P1 C6 C7 C8 -179.04(14) . . . . C8 C9 C10 C11 0.0(3) . . . . C9 C10 C11 C6 -0.2(3) . . . . C7 C6 C11 C10 0.6(3) . . . . P1 C6 C11 C10 179.04(16) . . . . C6 P1 C12 C17 103.91(15) . . . . C1 P1 C12 C17 -144.79(14) . . . . Au1 P1 C12 C17 -22.51(16) . . . . C6 P1 C12 C13 -75.48(17) . . . . C1 P1 C12 C13 35.82(17) . . . . Au1 P1 C12 C13 158.09(14) . . . . C17 C12 C13 C14 -0.9(3) . . . . P1 C12 C13 C14 178.47(18) . . . . C12 C13 C14 C15 -0.2(4) . . . . C13 C14 C15 C16 0.5(4) . . . . C14 C15 C16 C17 0.2(3) . . . . C15 C16 C17 C12 -1.3(3) . . . . C13 C12 C17 C16 1.7(3) . . . . P1 C12 C17 C16 -177.73(14) . . . .