#------------------------------------------------------------------------------ #$Date: 2020-09-06 12:36:57 +0300 (Sun, 06 Sep 2020) $ #$Revision: 256083 $ #$URL: file:///home/coder/svn-repositories/cod/cif/7/70/51/7705138.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_7705138 loop_ _publ_author_name 'Johnson, Alice' 'Marzo, Isabel' 'Gimeno, M Concepci\'on' _publ_section_title ; Heterobimetallic propargyl gold complexes with \p-bound copper or silver with enhanced anticancer activity. ; _journal_issue 33 _journal_name_full 'Dalton transactions (Cambridge, England : 2003)' _journal_page_first 11736 _journal_page_last 11742 _journal_paper_doi 10.1039/d0dt02113j _journal_volume 49 _journal_year 2020 _chemical_formula_sum 'C27 H22 Au P S' _chemical_formula_weight 606.44 _space_group_crystal_system monoclinic _space_group_IT_number 14 _space_group_name_Hall '-P 2ybc' _space_group_name_H-M_alt 'P 1 21/c 1' _atom_sites_solution_hydrogens geom _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _audit_creation_method SHELXL-2016/6 _audit_update_record ; 2020-07-29 deposited with the CCDC. 2020-08-10 downloaded from the CCDC. ; _cell_angle_alpha 90 _cell_angle_beta 102.7590(10) _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 8.9759(7) _cell_length_b 16.5724(12) _cell_length_c 15.6715(12) _cell_measurement_reflns_used 9962 _cell_measurement_temperature 100(2) _cell_measurement_theta_max 35.50 _cell_measurement_theta_min 2.32 _cell_volume 2273.6(3) _computing_cell_refinement SMART _computing_data_collection SMART _computing_data_reduction SMART _computing_molecular_graphics Diamond _computing_publication_material 'SHELXL-2016/6 (Sheldrick, 2016)' _computing_structure_refinement 'SHELXL-2016/6 (Sheldrick, 2016)' _computing_structure_solution SHELXS _diffrn_ambient_temperature 100(2) _diffrn_detector_area_resol_mean 8.26 _diffrn_measured_fraction_theta_full 0.998 _diffrn_measured_fraction_theta_max 0.927 _diffrn_measurement_device_type 'SMART APEX CCD' _diffrn_measurement_method 'w rotations with narrow frames' _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0299 _diffrn_reflns_av_unetI/netI 0.0253 _diffrn_reflns_Laue_measured_fraction_full 0.998 _diffrn_reflns_Laue_measured_fraction_max 0.927 _diffrn_reflns_limit_h_max 11 _diffrn_reflns_limit_h_min -12 _diffrn_reflns_limit_k_max 21 _diffrn_reflns_limit_k_min -22 _diffrn_reflns_limit_l_max 20 _diffrn_reflns_limit_l_min -20 _diffrn_reflns_number 20660 _diffrn_reflns_point_group_measured_fraction_full 0.998 _diffrn_reflns_point_group_measured_fraction_max 0.927 _diffrn_reflns_theta_full 25.242 _diffrn_reflns_theta_max 28.671 _diffrn_reflns_theta_min 2.458 _exptl_absorpt_coefficient_mu 6.644 _exptl_absorpt_correction_T_max 0.2550 _exptl_absorpt_correction_T_min 0.1668 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details SADABS _exptl_crystal_colour colorless _exptl_crystal_density_diffrn 1.772 _exptl_crystal_description prism _exptl_crystal_F_000 1176 _exptl_crystal_size_max 0.420 _exptl_crystal_size_mid 0.400 _exptl_crystal_size_min 0.320 _exptl_transmission_factor_max 0.2550 _exptl_transmission_factor_min 0.1668 _refine_diff_density_max 1.442 _refine_diff_density_min -1.037 _refine_diff_density_rms 0.110 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.073 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 271 _refine_ls_number_reflns 5430 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.073 _refine_ls_R_factor_all 0.0248 _refine_ls_R_factor_gt 0.0232 _refine_ls_shift/su_max 0.004 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.0295P)^2^+3.2728P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0582 _refine_ls_wR_factor_ref 0.0591 _reflns_Friedel_coverage 0.000 _reflns_number_gt 5165 _reflns_number_total 5430 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file d0dt02113j2.cif _cod_data_source_block con282_0m _cod_depositor_comments 'Adding full bibliography for 7705135--7705141.cif.' _cod_original_sg_symbol_H-M 'P 21/c' _cod_database_code 7705138 _shelx_shelxl_version_number 2016/6 _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 0.167 _shelx_estimated_absorpt_t_max 0.225 _shelx_res_file ; TITL con282_0m in P2(1)/c con282_0m.res created by SHELXL-2016/6 at 09:00:56 on 21-Jul-2020 CELL 0.71073 8.9759 16.5724 15.6715 90.000 102.759 90.000 ZERR 4.00 0.0007 0.0012 0.0012 0.000 0.001 0.000 LATT 1 SYMM -X, 0.5+Y, 0.5-Z SFAC C H P S Au UNIT 108 88 4 4 4 LIST 4 ! automatically inserted. Change 6 to 4 for CHECKCIF!! OMIT -1 3 3 OMIT -2 3 6 OMIT -2 3 1 OMIT 0 0 2 OMIT -1 6 0 OMIT 1 6 0 L.S. 20 ACTA BOND FMAP 2 PLAN 5 SIZE 0.42 0.40 0.32 TEMP -173 WGHT 0.029500 3.272800 FVAR 0.25671 MOLE 1 AU1 5 0.273814 0.580852 0.340694 11.00000 0.01703 0.01548 = 0.01472 -0.00213 0.00453 0.00053 S1 4 0.485360 0.369209 0.095591 11.00000 0.03463 0.03697 = 0.02446 -0.00888 0.00162 0.01753 P1 3 0.149289 0.663996 0.417326 11.00000 0.01615 0.01690 = 0.01405 -0.00173 0.00400 -0.00017 C1 1 0.379647 0.517793 0.263272 11.00000 0.01834 0.01832 = 0.01764 -0.00013 0.00221 0.00094 C2 1 0.446225 0.492052 0.210092 11.00000 0.02226 0.02130 = 0.01882 0.00023 0.00429 0.00055 C3 1 0.536084 0.466623 0.147138 11.00000 0.02568 0.04058 = 0.02344 -0.00847 0.00878 0.00073 AFIX 23 H3A 2 0.645128 0.465067 0.177593 11.00000 -1.20000 H3B 2 0.525126 0.508078 0.100681 11.00000 -1.20000 AFIX 0 C4 1 0.324192 0.389916 0.011373 11.00000 0.02688 0.03139 = 0.01731 0.00045 0.00996 0.00389 C5 1 0.281384 0.329108 -0.049873 11.00000 0.04323 0.03308 = 0.02839 -0.00342 0.00995 -0.00156 AFIX 43 H5 2 0.338154 0.280291 -0.044725 11.00000 -1.20000 AFIX 0 C6 1 0.155994 0.339359 -0.118577 11.00000 0.05041 0.05463 = 0.02711 -0.00459 0.00332 -0.01729 AFIX 43 H6 2 0.126513 0.297177 -0.159906 11.00000 -1.20000 AFIX 0 C7 1 0.073876 0.410053 -0.127450 11.00000 0.03219 0.07697 = 0.02434 0.00996 0.00387 -0.00068 AFIX 43 H7 2 -0.012286 0.416753 -0.174514 11.00000 -1.20000 AFIX 0 C8 1 0.117944 0.471494 -0.067082 11.00000 0.03774 0.06112 = 0.02624 0.01028 0.01221 0.02008 AFIX 43 H8 2 0.063339 0.521032 -0.073794 11.00000 -1.20000 AFIX 0 C9 1 0.241033 0.461134 0.002938 11.00000 0.03537 0.03766 = 0.02088 0.00287 0.01129 0.01384 AFIX 43 H9 2 0.268474 0.502773 0.045151 11.00000 -1.20000 AFIX 0 C10 1 0.075869 0.751920 0.351944 11.00000 0.02029 0.01753 = 0.01296 -0.00217 0.00182 0.00097 C11 1 -0.062408 0.788576 0.356629 11.00000 0.02385 0.02454 = 0.01788 0.00063 0.00425 0.00126 AFIX 43 H11 2 -0.122772 0.766692 0.393739 11.00000 -1.20000 AFIX 0 C12 1 -0.111546 0.856778 0.307224 11.00000 0.02530 0.02671 = 0.02220 -0.00206 0.00327 0.00614 AFIX 43 H12 2 -0.205330 0.881748 0.310622 11.00000 -1.20000 AFIX 0 C13 1 -0.023306 0.888662 0.252603 11.00000 0.03760 0.02106 = 0.01996 0.00497 0.00064 0.00268 AFIX 43 H13 2 -0.056941 0.935619 0.219092 11.00000 -1.20000 AFIX 0 C14 1 0.113417 0.852356 0.246745 11.00000 0.03401 0.02513 = 0.02060 0.00259 0.00813 -0.00334 AFIX 43 H14 2 0.173024 0.874093 0.209145 11.00000 -1.20000 AFIX 0 C15 1 0.162668 0.783620 0.296565 11.00000 0.02386 0.02090 = 0.01859 -0.00219 0.00548 -0.00162 AFIX 43 H15 2 0.255934 0.758380 0.292615 11.00000 -1.20000 AFIX 0 C16 1 -0.019807 0.620428 0.443718 11.00000 0.01764 0.01585 = 0.01917 -0.00178 0.00579 0.00025 C17 1 -0.067850 0.638438 0.519716 11.00000 0.02341 0.02704 = 0.01804 -0.00153 0.00467 -0.00562 AFIX 43 H17 2 -0.004481 0.669710 0.564175 11.00000 -1.20000 AFIX 0 C18 1 -0.208520 0.610891 0.531127 11.00000 0.02564 0.02944 = 0.02262 0.00125 0.01121 -0.00007 AFIX 43 H18 2 -0.241093 0.623402 0.583297 11.00000 -1.20000 AFIX 0 C19 1 -0.300629 0.565482 0.466834 11.00000 0.02127 0.02815 = 0.03390 0.00124 0.01170 -0.00290 AFIX 43 H19 2 -0.397531 0.547697 0.474348 11.00000 -1.20000 AFIX 0 C20 1 -0.252934 0.545627 0.391431 11.00000 0.02381 0.03956 = 0.03349 -0.01220 0.00776 -0.01264 AFIX 43 H20 2 -0.316234 0.513662 0.347622 11.00000 -1.20000 AFIX 0 C21 1 -0.111860 0.572631 0.379930 11.00000 0.02568 0.03118 = 0.02482 -0.01047 0.00760 -0.00771 AFIX 43 H21 2 -0.078215 0.558476 0.328531 11.00000 -1.20000 AFIX 0 C22 1 0.263789 0.704617 0.517850 11.00000 0.01743 0.01880 = 0.01328 -0.00141 0.00621 -0.00231 C23 1 0.378302 0.656624 0.568254 11.00000 0.02038 0.02006 = 0.02093 0.00062 0.00490 -0.00084 AFIX 43 H23 2 0.395915 0.603794 0.549109 11.00000 -1.20000 AFIX 0 C24 1 0.466585 0.686055 0.646429 11.00000 0.02224 0.03527 = 0.01801 0.00264 0.00321 0.00090 AFIX 43 H24 2 0.542722 0.652850 0.681216 11.00000 -1.20000 AFIX 0 C25 1 0.443537 0.763602 0.673494 11.00000 0.02683 0.03440 = 0.01654 -0.00411 0.00575 -0.01043 AFIX 43 H25 2 0.505047 0.783916 0.726359 11.00000 -1.20000 AFIX 0 C26 1 0.331252 0.811541 0.623788 11.00000 0.03804 0.02292 = 0.02149 -0.00391 0.00762 -0.00611 AFIX 43 H26 2 0.315426 0.864702 0.642673 11.00000 -1.20000 AFIX 0 C27 1 0.241732 0.782380 0.546563 11.00000 0.03143 0.01867 = 0.02014 -0.00034 0.00438 0.00220 AFIX 43 H27 2 0.164531 0.815672 0.512809 11.00000 -1.20000 AFIX 0 HKLF 4 REM con282_0m in P2(1)/c REM R1 = 0.0232 for 5165 Fo > 4sig(Fo) and 0.0248 for all 5430 data REM 271 parameters refined using 0 restraints END WGHT 0.0295 3.2728 REM Highest difference peak 1.442, deepest hole -1.037, 1-sigma level 0.110 Q1 1 0.2732 0.5388 0.3800 11.00000 0.05 1.44 Q2 1 0.2769 0.6195 0.3008 11.00000 0.05 1.38 Q3 1 0.2706 0.5419 0.2997 11.00000 0.05 1.30 Q4 1 0.3354 0.6063 0.3196 11.00000 0.05 1.28 Q5 1 0.2750 0.6218 0.3797 11.00000 0.05 1.27 ; _shelx_res_checksum 87922 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, y+1/2, -z+1/2' '-x, -y, -z' 'x, -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 0.27381(2) 0.58085(2) 0.34069(2) 0.01558(5) Uani 1 1 d . . . . . S1 S 0.48536(11) 0.36921(6) 0.09559(6) 0.0328(2) Uani 1 1 d . . . . . P1 P 0.14929(8) 0.66400(4) 0.41733(5) 0.01560(14) Uani 1 1 d . . . . . C1 C 0.3796(3) 0.51779(18) 0.26327(18) 0.0184(6) Uani 1 1 d . . . . . C2 C 0.4462(3) 0.49205(19) 0.21009(19) 0.0208(6) Uani 1 1 d . . . . . C3 C 0.5361(4) 0.4666(2) 0.1471(2) 0.0294(7) Uani 1 1 d . . . . . H3A H 0.645128 0.465067 0.177593 0.035 Uiso 1 1 calc R U . . . H3B H 0.525126 0.508078 0.100681 0.035 Uiso 1 1 calc R U . . . C4 C 0.3242(4) 0.3899(2) 0.0114(2) 0.0244(6) Uani 1 1 d . . . . . C5 C 0.2814(5) 0.3291(2) -0.0499(2) 0.0346(8) Uani 1 1 d . . . . . H5 H 0.338154 0.280291 -0.044725 0.042 Uiso 1 1 calc R U . . . C6 C 0.1560(5) 0.3394(3) -0.1186(3) 0.0449(10) Uani 1 1 d . . . . . H6 H 0.126513 0.297177 -0.159906 0.054 Uiso 1 1 calc R U . . . C7 C 0.0739(5) 0.4101(3) -0.1274(3) 0.0449(11) Uani 1 1 d . . . . . H7 H -0.012286 0.416753 -0.174514 0.054 Uiso 1 1 calc R U . . . C8 C 0.1179(5) 0.4715(3) -0.0671(2) 0.0409(10) Uani 1 1 d . . . . . H8 H 0.063339 0.521032 -0.073794 0.049 Uiso 1 1 calc R U . . . C9 C 0.2410(4) 0.4611(2) 0.0029(2) 0.0305(7) Uani 1 1 d . . . . . H9 H 0.268474 0.502773 0.045151 0.037 Uiso 1 1 calc R U . . . C10 C 0.0759(3) 0.75192(18) 0.35194(18) 0.0172(5) Uani 1 1 d . . . . . C11 C -0.0624(4) 0.78858(19) 0.35663(19) 0.0221(6) Uani 1 1 d . . . . . H11 H -0.122772 0.766692 0.393739 0.027 Uiso 1 1 calc R U . . . C12 C -0.1115(4) 0.8568(2) 0.3072(2) 0.0250(6) Uani 1 1 d . . . . . H12 H -0.205330 0.881748 0.310622 0.030 Uiso 1 1 calc R U . . . C13 C -0.0233(4) 0.8887(2) 0.2526(2) 0.0271(7) Uani 1 1 d . . . . . H13 H -0.056941 0.935619 0.219092 0.033 Uiso 1 1 calc R U . . . C14 C 0.1134(4) 0.8524(2) 0.2467(2) 0.0263(7) Uani 1 1 d . . . . . H14 H 0.173024 0.874093 0.209145 0.032 Uiso 1 1 calc R U . . . C15 C 0.1627(4) 0.78362(19) 0.29657(19) 0.0210(6) Uani 1 1 d . . . . . H15 H 0.255934 0.758380 0.292615 0.025 Uiso 1 1 calc R U . . . C16 C -0.0198(3) 0.62043(17) 0.44372(19) 0.0173(5) Uani 1 1 d . . . . . C17 C -0.0679(4) 0.6384(2) 0.5197(2) 0.0228(6) Uani 1 1 d . . . . . H17 H -0.004481 0.669710 0.564175 0.027 Uiso 1 1 calc R U . . . C18 C -0.2085(4) 0.6109(2) 0.5311(2) 0.0250(6) Uani 1 1 d . . . . . H18 H -0.241093 0.623402 0.583297 0.030 Uiso 1 1 calc R U . . . C19 C -0.3006(4) 0.5655(2) 0.4668(2) 0.0269(7) Uani 1 1 d . . . . . H19 H -0.397531 0.547697 0.474348 0.032 Uiso 1 1 calc R U . . . C20 C -0.2529(4) 0.5456(2) 0.3914(2) 0.0321(8) Uani 1 1 d . . . . . H20 H -0.316234 0.513662 0.347622 0.038 Uiso 1 1 calc R U . . . C21 C -0.1119(4) 0.5726(2) 0.3799(2) 0.0269(7) Uani 1 1 d . . . . . H21 H -0.078215 0.558476 0.328531 0.032 Uiso 1 1 calc R U . . . C22 C 0.2638(3) 0.70462(18) 0.51785(18) 0.0161(5) Uani 1 1 d . . . . . C23 C 0.3783(3) 0.65662(19) 0.56825(19) 0.0204(6) Uani 1 1 d . . . . . H23 H 0.395915 0.603794 0.549109 0.024 Uiso 1 1 calc R U . . . C24 C 0.4666(4) 0.6861(2) 0.6464(2) 0.0254(7) Uani 1 1 d . . . . . H24 H 0.542722 0.652850 0.681216 0.030 Uiso 1 1 calc R U . . . C25 C 0.4435(4) 0.7636(2) 0.6735(2) 0.0258(7) Uani 1 1 d . . . . . H25 H 0.505047 0.783916 0.726359 0.031 Uiso 1 1 calc R U . . . C26 C 0.3313(4) 0.8115(2) 0.6238(2) 0.0273(7) Uani 1 1 d . . . . . H26 H 0.315426 0.864702 0.642673 0.033 Uiso 1 1 calc R U . . . C27 C 0.2417(4) 0.78238(19) 0.5466(2) 0.0236(6) Uani 1 1 d . . . . . H27 H 0.164531 0.815672 0.512809 0.028 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 0.01703(7) 0.01548(7) 0.01472(7) -0.00213(4) 0.00453(4) 0.00053(4) S1 0.0346(4) 0.0370(5) 0.0245(4) -0.0089(4) 0.0016(3) 0.0175(4) P1 0.0162(3) 0.0169(3) 0.0141(3) -0.0017(3) 0.0040(3) -0.0002(3) C1 0.0183(13) 0.0183(14) 0.0176(13) -0.0001(11) 0.0022(11) 0.0009(11) C2 0.0223(14) 0.0213(15) 0.0188(13) 0.0002(11) 0.0043(11) 0.0005(12) C3 0.0257(16) 0.041(2) 0.0234(15) -0.0085(14) 0.0088(13) 0.0007(14) C4 0.0269(16) 0.0314(17) 0.0173(14) 0.0005(13) 0.0100(12) 0.0039(14) C5 0.043(2) 0.0331(19) 0.0284(17) -0.0034(15) 0.0099(15) -0.0016(16) C6 0.050(2) 0.055(3) 0.0271(18) -0.0046(18) 0.0033(17) -0.017(2) C7 0.032(2) 0.077(3) 0.0243(18) 0.0100(19) 0.0039(16) -0.0007(19) C8 0.038(2) 0.061(3) 0.0262(17) 0.0103(17) 0.0122(15) 0.0201(19) C9 0.0354(18) 0.038(2) 0.0209(15) 0.0029(14) 0.0113(14) 0.0138(15) C10 0.0203(13) 0.0175(13) 0.0130(12) -0.0022(10) 0.0018(10) 0.0010(11) C11 0.0239(15) 0.0245(15) 0.0179(13) 0.0006(12) 0.0043(12) 0.0013(12) C12 0.0253(15) 0.0267(16) 0.0222(15) -0.0021(12) 0.0033(12) 0.0061(13) C13 0.0376(18) 0.0211(16) 0.0200(14) 0.0050(12) 0.0006(13) 0.0027(14) C14 0.0340(17) 0.0251(16) 0.0206(14) 0.0026(12) 0.0081(13) -0.0033(13) C15 0.0239(15) 0.0209(14) 0.0186(13) -0.0022(11) 0.0055(12) -0.0016(12) C16 0.0176(13) 0.0159(13) 0.0192(13) -0.0018(11) 0.0058(11) 0.0002(11) C17 0.0234(15) 0.0270(16) 0.0180(13) -0.0015(12) 0.0047(12) -0.0056(12) C18 0.0256(16) 0.0294(17) 0.0226(15) 0.0013(13) 0.0112(12) -0.0001(13) C19 0.0213(15) 0.0281(16) 0.0339(18) 0.0012(14) 0.0117(14) -0.0029(13) C20 0.0238(16) 0.040(2) 0.0335(18) -0.0122(16) 0.0078(14) -0.0126(15) C21 0.0257(16) 0.0312(18) 0.0248(16) -0.0105(13) 0.0076(14) -0.0077(13) C22 0.0174(13) 0.0188(14) 0.0133(12) -0.0014(10) 0.0062(10) -0.0023(11) C23 0.0204(14) 0.0201(14) 0.0209(14) 0.0006(11) 0.0049(11) -0.0008(11) C24 0.0222(15) 0.0353(18) 0.0180(14) 0.0026(13) 0.0032(12) 0.0009(13) C25 0.0268(15) 0.0344(18) 0.0165(13) -0.0041(13) 0.0058(12) -0.0104(13) C26 0.0380(18) 0.0229(16) 0.0215(15) -0.0039(12) 0.0076(13) -0.0061(14) C27 0.0314(16) 0.0187(14) 0.0201(14) -0.0003(12) 0.0044(13) 0.0022(12) 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' P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' S S 0.1246 0.1234 '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 _geom_angle_publ_flag C1 Au1 P1 173.51(9) . . ? C4 S1 C3 104.09(17) . . ? C16 P1 C22 107.05(13) . . ? C16 P1 C10 103.33(14) . . ? C22 P1 C10 104.94(13) . . ? C16 P1 Au1 114.42(10) . . ? C22 P1 Au1 115.70(10) . . ? C10 P1 Au1 110.28(9) . . ? C2 C1 Au1 169.0(3) . . ? C1 C2 C3 175.1(3) . . ? C2 C3 S1 115.7(2) . . ? C5 C4 C9 119.4(3) . . ? C5 C4 S1 115.7(3) . . ? C9 C4 S1 124.9(3) . . ? C6 C5 C4 120.2(4) . . ? C7 C6 C5 120.6(4) . . ? C6 C7 C8 119.4(4) . . ? C9 C8 C7 120.5(4) . . ? C8 C9 C4 119.9(4) . . ? C15 C10 C11 119.6(3) . . ? C15 C10 P1 118.1(2) . . ? C11 C10 P1 122.3(2) . . ? C12 C11 C10 120.1(3) . . ? C11 C12 C13 119.9(3) . . ? C14 C13 C12 120.5(3) . . ? C13 C14 C15 119.5(3) . . ? C10 C15 C14 120.3(3) . . ? C17 C16 C21 119.4(3) . . ? C17 C16 P1 123.1(2) . . ? C21 C16 P1 117.2(2) . . ? C16 C17 C18 120.2(3) . . ? C19 C18 C17 120.0(3) . . ? C18 C19 C20 120.4(3) . . ? C19 C20 C21 119.8(3) . . ? C20 C21 C16 120.1(3) . . ? C27 C22 C23 118.9(3) . . ? C27 C22 P1 122.1(2) . . ? C23 C22 P1 119.0(2) . . ? C24 C23 C22 120.2(3) . . ? C25 C24 C23 120.1(3) . . ? C26 C25 C24 120.1(3) . . ? C25 C26 C27 120.2(3) . . ? C26 C27 C22 120.6(3) . . ? loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Au1 C1 1.994(3) . ? Au1 P1 2.2766(7) . ? S1 C4 1.763(3) . ? S1 C3 1.818(4) . ? P1 C16 1.809(3) . ? P1 C22 1.810(3) . ? P1 C10 1.819(3) . ? C1 C2 1.206(4) . ? C2 C3 1.467(4) . ? C4 C5 1.386(5) . ? C4 C9 1.387(5) . ? C5 C6 1.385(6) . ? C6 C7 1.375(7) . ? C7 C8 1.387(6) . ? C8 C9 1.385(5) . ? C10 C15 1.391(4) . ? C10 C11 1.398(4) . ? C11 C12 1.386(4) . ? C12 C13 1.392(5) . ? C13 C14 1.388(5) . ? C14 C15 1.396(4) . ? C16 C17 1.386(4) . ? C16 C21 1.394(4) . ? C17 C18 1.391(4) . ? C18 C19 1.377(5) . ? C19 C20 1.383(5) . ? C20 C21 1.392(5) . ? C22 C27 1.393(4) . ? C22 C23 1.398(4) . ? C23 C24 1.392(4) . ? C24 C25 1.383(5) . ? C25 C26 1.381(5) . ? C26 C27 1.384(5) . ?