#------------------------------------------------------------------------------ #$Date: 2020-09-06 12:36:57 +0300 (Sun, 06 Sep 2020) $ #$Revision: 256083 $ #$URL: file:///home/coder/svn-repositories/cod/cif/7/70/51/7705136.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_7705136 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 H21 Au N3 P' _chemical_formula_weight 615.40 _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 107.6570(10) _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 12.7122(9) _cell_length_b 10.3660(8) _cell_length_c 18.2237(13) _cell_measurement_reflns_used 9974 _cell_measurement_temperature 100(2) _cell_measurement_theta_max 28.43 _cell_measurement_theta_min 2.28 _cell_volume 2288.3(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 0.928 _diffrn_measurement_device_type 'SMART APEX' _diffrn_measurement_method 'w rotations with narrow frames' _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0290 _diffrn_reflns_av_unetI/netI 0.0256 _diffrn_reflns_Laue_measured_fraction_full 0.998 _diffrn_reflns_Laue_measured_fraction_max 0.928 _diffrn_reflns_limit_h_max 16 _diffrn_reflns_limit_h_min -16 _diffrn_reflns_limit_k_max 13 _diffrn_reflns_limit_k_min -13 _diffrn_reflns_limit_l_max 23 _diffrn_reflns_limit_l_min -24 _diffrn_reflns_number 20377 _diffrn_reflns_point_group_measured_fraction_full 0.998 _diffrn_reflns_point_group_measured_fraction_max 0.928 _diffrn_reflns_theta_full 25.242 _diffrn_reflns_theta_max 28.558 _diffrn_reflns_theta_min 2.288 _exptl_absorpt_coefficient_mu 6.519 _exptl_absorpt_correction_T_max 0.3555 _exptl_absorpt_correction_T_min 0.1534 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details SADABS _exptl_crystal_colour colorless _exptl_crystal_density_diffrn 1.786 _exptl_crystal_description prism _exptl_crystal_F_000 1192 _exptl_crystal_size_max 0.460 _exptl_crystal_size_mid 0.220 _exptl_crystal_size_min 0.200 _exptl_transmission_factor_max 0.3555 _exptl_transmission_factor_min 0.1534 _refine_diff_density_max 1.930 _refine_diff_density_min -1.451 _refine_diff_density_rms 0.120 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.060 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 289 _refine_ls_number_reflns 5407 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.060 _refine_ls_R_factor_all 0.0309 _refine_ls_R_factor_gt 0.0249 _refine_ls_shift/su_max 0.002 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.0314P)^2^+3.7432P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0633 _refine_ls_wR_factor_ref 0.0671 _reflns_Friedel_coverage 0.000 _reflns_number_gt 4566 _reflns_number_total 5407 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file d0dt02113j2.cif _cod_data_source_block con248_0m _cod_depositor_comments 'Adding full bibliography for 7705135--7705141.cif.' _cod_original_sg_symbol_H-M 'P 21/c' _cod_database_code 7705136 _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 0.153 _shelx_estimated_absorpt_t_max 0.356 _shelx_res_file ; TITL con248_0m in P2(1)/c con248_0m.res created by SHELXL-2016/6 at 13:06:52 on 20-Jul-2020 CELL 0.71073 12.7122 10.3660 18.2237 90.000 107.657 90.000 ZERR 4.00 0.0009 0.0008 0.0013 0.000 0.001 0.000 LATT 1 SYMM -X, 0.5+Y, 0.5-Z SFAC C H N P Au UNIT 108 84 12 4 4 LIST 4 ! automatically inserted. Change 6 to 4 for CHECKCIF!! OMIT 0 1 2 L.S. 20 ACTA BOND FMAP 2 PLAN 5 SIZE 0.46 0.22 0.20 TEMP -173 WGHT 0.031400 3.743200 FVAR 0.20953 AU1 5 0.751589 0.999769 0.709999 11.00000 0.01669 0.01432 = 0.01446 -0.00075 0.00442 -0.00265 C1 1 0.862437 1.119258 0.689155 11.00000 0.02115 0.01813 = 0.01504 -0.00357 0.00546 -0.00249 C2 1 0.931747 1.186917 0.677032 11.00000 0.02123 0.02317 = 0.01242 -0.00290 0.00448 -0.00024 C3 1 1.014909 1.272266 0.661765 11.00000 0.02497 0.03305 = 0.01320 -0.00445 0.00521 -0.01080 AFIX 23 H3A 2 1.021350 1.351451 0.693196 11.00000 -1.20000 H3B 2 1.087457 1.228296 0.677605 11.00000 -1.20000 AFIX 0 N1 3 0.987407 1.307985 0.580665 11.00000 0.01914 0.02412 = 0.01439 0.00073 0.00597 -0.00318 N2 3 0.915749 1.405734 0.552398 11.00000 0.01883 0.02311 = 0.02662 -0.00226 0.00930 -0.00082 N3 3 0.897644 1.413663 0.478665 11.00000 0.01856 0.02245 = 0.02408 -0.00001 0.00598 0.00050 C4 1 1.016251 1.249162 0.522718 11.00000 0.01600 0.01897 = 0.01400 -0.00145 0.00282 -0.00456 C5 1 0.958266 1.318831 0.456981 11.00000 0.01617 0.01788 = 0.01656 0.00131 0.00305 -0.00066 C6 1 0.967990 1.287275 0.384837 11.00000 0.02364 0.02858 = 0.01367 0.00153 0.00258 -0.00137 AFIX 43 H6 2 0.929827 1.334339 0.339920 11.00000 -1.20000 AFIX 0 C7 1 1.035489 1.184724 0.381799 11.00000 0.02838 0.03238 = 0.01689 -0.00591 0.00717 -0.00192 AFIX 43 H7 2 1.044156 1.160953 0.333618 11.00000 -1.20000 AFIX 0 C8 1 1.091907 1.114244 0.447930 11.00000 0.02617 0.02572 = 0.02711 -0.00677 0.00739 0.00301 AFIX 43 H8 2 1.136535 1.043261 0.442975 11.00000 -1.20000 AFIX 0 C9 1 1.084402 1.145048 0.519709 11.00000 0.02155 0.02332 = 0.02070 0.00180 0.00192 0.00197 AFIX 43 H9 2 1.123326 1.098176 0.564514 11.00000 -1.20000 AFIX 0 P1 4 0.630403 0.850840 0.728505 11.00000 0.01572 0.01294 = 0.01497 -0.00026 0.00387 -0.00113 C10 1 0.503993 0.846115 0.648481 11.00000 0.01594 0.01729 = 0.01452 -0.00006 0.00470 0.00087 C11 1 0.439435 0.734636 0.630648 11.00000 0.01964 0.01633 = 0.02533 0.00037 0.00417 0.00050 AFIX 43 H11 2 0.460185 0.659679 0.661673 11.00000 -1.20000 AFIX 0 C12 1 0.345024 0.733532 0.567603 11.00000 0.01983 0.02372 = 0.02872 -0.00645 0.00041 -0.00005 AFIX 43 H12 2 0.300971 0.657833 0.555834 11.00000 -1.20000 AFIX 0 C13 1 0.314703 0.841405 0.521950 11.00000 0.01846 0.03545 = 0.02088 -0.00358 0.00031 0.00351 AFIX 43 H13 2 0.250083 0.839791 0.478752 11.00000 -1.20000 AFIX 0 C14 1 0.378308 0.952207 0.538949 11.00000 0.02601 0.02915 = 0.01920 0.00641 0.00524 0.00540 AFIX 43 H14 2 0.357264 1.026719 0.507562 11.00000 -1.20000 AFIX 0 C15 1 0.473169 0.954193 0.602136 11.00000 0.02020 0.01909 = 0.02211 0.00078 0.00725 -0.00027 AFIX 43 H15 2 0.517033 1.030071 0.613558 11.00000 -1.20000 AFIX 0 C16 1 0.595053 0.861344 0.817352 11.00000 0.02277 0.01143 = 0.01644 0.00017 0.00707 0.00317 C17 1 0.679096 0.893324 0.883872 11.00000 0.02552 0.01848 = 0.02290 -0.00304 0.00666 -0.00119 AFIX 43 H17 2 0.749369 0.918224 0.880437 11.00000 -1.20000 AFIX 0 C18 1 0.661084 0.889131 0.955027 11.00000 0.03885 0.02333 = 0.01809 -0.00150 0.00459 -0.00006 AFIX 43 H18 2 0.719332 0.908872 1.000403 11.00000 -1.20000 AFIX 0 C19 1 0.556736 0.855701 0.959866 11.00000 0.04672 0.02509 = 0.02061 0.00120 0.01720 0.00683 AFIX 43 H19 2 0.544014 0.852829 1.008587 11.00000 -1.20000 AFIX 0 C20 1 0.472044 0.826813 0.893653 11.00000 0.02984 0.03130 = 0.03035 0.00673 0.01742 0.00747 AFIX 43 H20 2 0.400859 0.805898 0.896950 11.00000 -1.20000 AFIX 0 C21 1 0.490717 0.828289 0.822565 11.00000 0.02118 0.02441 = 0.02145 0.00199 0.00586 0.00402 AFIX 43 H21 2 0.432742 0.806878 0.777372 11.00000 -1.20000 AFIX 0 C22 1 0.689865 0.690903 0.732285 11.00000 0.01364 0.01624 = 0.01475 -0.00094 0.00294 -0.00096 C23 1 0.740433 0.658864 0.676290 11.00000 0.02205 0.02420 = 0.01576 0.00173 0.00673 0.00205 AFIX 43 H23 2 0.739686 0.718687 0.636644 11.00000 -1.20000 AFIX 0 C24 1 0.791444 0.540425 0.678531 11.00000 0.02595 0.02940 = 0.02149 -0.00476 0.00881 0.00406 AFIX 43 H24 2 0.825699 0.518807 0.640525 11.00000 -1.20000 AFIX 0 C25 1 0.792361 0.452593 0.737041 11.00000 0.02426 0.01826 = 0.02468 -0.00256 0.00238 0.00494 AFIX 43 H25 2 0.827013 0.371024 0.738521 11.00000 -1.20000 AFIX 0 C26 1 0.743345 0.483741 0.792433 11.00000 0.02319 0.01787 = 0.02445 0.00125 0.00461 -0.00151 AFIX 43 H26 2 0.745136 0.424072 0.832360 11.00000 -1.20000 AFIX 0 C27 1 0.691111 0.602434 0.790182 11.00000 0.01793 0.01651 = 0.02114 -0.00223 0.00629 -0.00089 AFIX 43 H27 2 0.656361 0.623102 0.828060 11.00000 -1.20000 AFIX 0 HKLF 4 REM con248_0m in P2(1)/c REM R1 = 0.0249 for 4566 Fo > 4sig(Fo) and 0.0309 for all 5407 data REM 289 parameters refined using 0 restraints END WGHT 0.0316 3.7208 REM Highest difference peak 1.930, deepest hole -1.451, 1-sigma level 0.120 Q1 1 0.8177 0.9990 0.7114 11.00000 0.05 1.93 Q2 1 0.6859 1.0010 0.7059 11.00000 0.05 1.90 Q3 1 0.7502 1.0800 0.7089 11.00000 0.05 1.44 Q4 1 0.7663 0.9945 0.7585 11.00000 0.05 1.43 Q5 1 0.7377 1.0021 0.6598 11.00000 0.05 1.41 ; _shelx_res_checksum 73356 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 0.75159(2) 0.99977(2) 0.71000(2) 0.01522(5) Uani 1 1 d . . . . . C1 C 0.8624(2) 1.1193(3) 0.68916(17) 0.0181(6) Uani 1 1 d . . . . . C2 C 0.9317(2) 1.1869(3) 0.67703(17) 0.0191(6) Uani 1 1 d . . . . . C3 C 1.0149(3) 1.2723(3) 0.66177(18) 0.0239(7) Uani 1 1 d . . . . . H3A H 1.021350 1.351451 0.693196 0.029 Uiso 1 1 calc R U . . . H3B H 1.087457 1.228296 0.677605 0.029 Uiso 1 1 calc R U . . . N1 N 0.9874(2) 1.3080(3) 0.58066(15) 0.0190(5) Uani 1 1 d . . . . . N2 N 0.9157(2) 1.4057(3) 0.55240(16) 0.0223(6) Uani 1 1 d . . . . . N3 N 0.8976(2) 1.4137(3) 0.47866(16) 0.0218(6) Uani 1 1 d . . . . . C4 C 1.0163(2) 1.2492(3) 0.52272(18) 0.0167(6) Uani 1 1 d . . . . . C5 C 0.9583(2) 1.3188(3) 0.45698(17) 0.0173(6) Uani 1 1 d . . . . . C6 C 0.9680(3) 1.2873(3) 0.38484(18) 0.0226(6) Uani 1 1 d . . . . . H6 H 0.929827 1.334339 0.339920 0.027 Uiso 1 1 calc R U . . . C7 C 1.0355(3) 1.1847(3) 0.38180(19) 0.0258(7) Uani 1 1 d . . . . . H7 H 1.044156 1.160953 0.333618 0.031 Uiso 1 1 calc R U . . . C8 C 1.0919(3) 1.1142(3) 0.4479(2) 0.0265(7) Uani 1 1 d . . . . . H8 H 1.136535 1.043261 0.442975 0.032 Uiso 1 1 calc R U . . . C9 C 1.0844(3) 1.1450(3) 0.51971(19) 0.0229(6) Uani 1 1 d . . . . . H9 H 1.123326 1.098176 0.564514 0.027 Uiso 1 1 calc R U . . . P1 P 0.63040(6) 0.85084(7) 0.72851(4) 0.01472(15) Uani 1 1 d . . . . . C10 C 0.5040(2) 0.8461(3) 0.64848(17) 0.0159(6) Uani 1 1 d . . . . . C11 C 0.4394(2) 0.7346(3) 0.63065(19) 0.0210(6) Uani 1 1 d . . . . . H11 H 0.460185 0.659679 0.661673 0.025 Uiso 1 1 calc R U . . . C12 C 0.3450(3) 0.7335(3) 0.5676(2) 0.0256(7) Uani 1 1 d . . . . . H12 H 0.300971 0.657833 0.555834 0.031 Uiso 1 1 calc R U . . . C13 C 0.3147(3) 0.8414(3) 0.52195(19) 0.0262(7) Uani 1 1 d . . . . . H13 H 0.250083 0.839791 0.478752 0.031 Uiso 1 1 calc R U . . . C14 C 0.3783(3) 0.9522(4) 0.53895(19) 0.0251(7) Uani 1 1 d . . . . . H14 H 0.357264 1.026719 0.507562 0.030 Uiso 1 1 calc R U . . . C15 C 0.4732(3) 0.9542(3) 0.60214(19) 0.0203(6) Uani 1 1 d . . . . . H15 H 0.517033 1.030071 0.613558 0.024 Uiso 1 1 calc R U . . . C16 C 0.5951(2) 0.8613(3) 0.81735(17) 0.0166(6) Uani 1 1 d . . . . . C17 C 0.6791(3) 0.8933(3) 0.88387(19) 0.0225(6) Uani 1 1 d . . . . . H17 H 0.749369 0.918224 0.880437 0.027 Uiso 1 1 calc R U . . . C18 C 0.6611(3) 0.8891(3) 0.9550(2) 0.0277(7) Uani 1 1 d . . . . . H18 H 0.719332 0.908872 1.000403 0.033 Uiso 1 1 calc R U . . . C19 C 0.5567(3) 0.8557(3) 0.9599(2) 0.0292(8) Uani 1 1 d . . . . . H19 H 0.544014 0.852829 1.008587 0.035 Uiso 1 1 calc R U . . . C20 C 0.4720(3) 0.8268(3) 0.8937(2) 0.0287(8) Uani 1 1 d . . . . . H20 H 0.400859 0.805898 0.896950 0.034 Uiso 1 1 calc R U . . . C21 C 0.4907(3) 0.8283(3) 0.82257(19) 0.0225(6) Uani 1 1 d . . . . . H21 H 0.432742 0.806878 0.777372 0.027 Uiso 1 1 calc R U . . . C22 C 0.6899(2) 0.6909(3) 0.73228(17) 0.0152(5) Uani 1 1 d . . . . . C23 C 0.7404(3) 0.6589(3) 0.67629(18) 0.0204(6) Uani 1 1 d . . . . . H23 H 0.739686 0.718687 0.636644 0.025 Uiso 1 1 calc R U . . . C24 C 0.7914(3) 0.5404(4) 0.6785(2) 0.0253(7) Uani 1 1 d . . . . . H24 H 0.825699 0.518807 0.640525 0.030 Uiso 1 1 calc R U . . . C25 C 0.7924(3) 0.4526(3) 0.73704(19) 0.0235(7) Uani 1 1 d . . . . . H25 H 0.827013 0.371024 0.738521 0.028 Uiso 1 1 calc R U . . . C26 C 0.7433(3) 0.4837(3) 0.7924(2) 0.0224(8) Uani 1 1 d . . . . . H26 H 0.745136 0.424072 0.832360 0.027 Uiso 1 1 calc R U . . . C27 C 0.6911(2) 0.6024(3) 0.79018(18) 0.0184(6) Uani 1 1 d . . . . . H27 H 0.656361 0.623102 0.828060 0.022 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 0.01669(8) 0.01432(8) 0.01446(8) -0.00075(4) 0.00442(5) -0.00265(4) C1 0.0211(15) 0.0181(15) 0.0150(14) -0.0036(11) 0.0055(12) -0.0025(11) C2 0.0212(15) 0.0232(16) 0.0124(14) -0.0029(12) 0.0045(12) -0.0002(12) C3 0.0250(16) 0.0330(18) 0.0132(15) -0.0045(13) 0.0052(12) -0.0108(13) N1 0.0191(12) 0.0241(14) 0.0144(13) 0.0007(10) 0.0060(10) -0.0032(10) N2 0.0188(13) 0.0231(14) 0.0266(15) -0.0023(11) 0.0093(11) -0.0008(10) N3 0.0186(13) 0.0225(14) 0.0241(14) 0.0000(11) 0.0060(11) 0.0005(10) C4 0.0160(14) 0.0190(15) 0.0140(13) -0.0015(12) 0.0028(11) -0.0046(11) C5 0.0162(14) 0.0179(15) 0.0166(15) 0.0013(11) 0.0031(11) -0.0007(11) C6 0.0236(16) 0.0286(17) 0.0137(15) 0.0015(13) 0.0026(12) -0.0014(13) C7 0.0284(17) 0.0324(19) 0.0169(16) -0.0059(13) 0.0072(13) -0.0019(14) C8 0.0262(17) 0.0257(17) 0.0271(18) -0.0068(14) 0.0074(14) 0.0030(13) C9 0.0216(15) 0.0233(16) 0.0207(16) 0.0018(13) 0.0019(12) 0.0020(12) P1 0.0157(3) 0.0129(3) 0.0150(4) -0.0003(3) 0.0039(3) -0.0011(3) C10 0.0159(13) 0.0173(14) 0.0145(14) -0.0001(11) 0.0047(11) 0.0009(11) C11 0.0196(15) 0.0163(15) 0.0253(17) 0.0004(12) 0.0042(13) 0.0005(11) C12 0.0198(15) 0.0237(17) 0.0287(18) -0.0064(14) 0.0004(13) -0.0001(12) C13 0.0185(15) 0.0355(19) 0.0209(16) -0.0036(14) 0.0003(12) 0.0035(13) C14 0.0260(17) 0.0292(17) 0.0192(16) 0.0064(14) 0.0052(13) 0.0054(14) C15 0.0202(15) 0.0191(15) 0.0221(16) 0.0008(13) 0.0073(12) -0.0003(12) C16 0.0228(15) 0.0114(13) 0.0164(14) 0.0002(11) 0.0071(12) 0.0032(11) C17 0.0255(16) 0.0185(15) 0.0229(17) -0.0030(13) 0.0067(13) -0.0012(12) C18 0.0389(19) 0.0233(17) 0.0181(16) -0.0015(13) 0.0046(14) -0.0001(14) C19 0.047(2) 0.0251(17) 0.0206(17) 0.0012(14) 0.0172(15) 0.0068(15) C20 0.0298(18) 0.0313(19) 0.0304(19) 0.0067(15) 0.0174(15) 0.0075(14) C21 0.0212(15) 0.0244(17) 0.0214(16) 0.0020(13) 0.0059(13) 0.0040(12) C22 0.0136(13) 0.0162(14) 0.0147(14) -0.0009(11) 0.0029(11) -0.0010(10) C23 0.0221(15) 0.0242(16) 0.0158(15) 0.0017(12) 0.0067(12) 0.0021(12) C24 0.0260(17) 0.0294(17) 0.0215(17) -0.0048(14) 0.0088(14) 0.0041(14) C25 0.0243(16) 0.0183(15) 0.0247(17) -0.0026(13) 0.0024(13) 0.0049(13) C26 0.0232(18) 0.0179(17) 0.024(2) 0.0012(12) 0.0046(15) -0.0015(11) C27 0.0179(14) 0.0165(14) 0.0211(15) -0.0022(12) 0.0063(12) -0.0009(11) loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 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 175.31(8) . . ? C2 C1 Au1 177.4(3) . . ? C1 C2 C3 178.7(3) . . ? N1 C3 C2 112.3(3) . . ? N2 N1 C4 110.4(3) . . ? N2 N1 C3 120.1(3) . . ? C4 N1 C3 129.3(3) . . ? N3 N2 N1 109.2(2) . . ? N2 N3 C5 108.3(3) . . ? N1 C4 C9 133.9(3) . . ? N1 C4 C5 103.7(3) . . ? C9 C4 C5 122.5(3) . . ? N3 C5 C6 130.8(3) . . ? N3 C5 C4 108.5(3) . . ? C6 C5 C4 120.7(3) . . ? C7 C6 C5 116.9(3) . . ? C6 C7 C8 121.9(3) . . ? C9 C8 C7 122.0(3) . . ? C8 C9 C4 116.1(3) . . ? C16 P1 C10 108.73(14) . . ? C16 P1 C22 103.57(13) . . ? C10 P1 C22 105.25(14) . . ? C16 P1 Au1 117.02(10) . . ? C10 P1 Au1 111.93(10) . . ? C22 P1 Au1 109.41(9) . . ? C15 C10 C11 119.3(3) . . ? C15 C10 P1 119.1(2) . . ? C11 C10 P1 121.6(2) . . ? C12 C11 C10 119.9(3) . . ? C13 C12 C11 120.5(3) . . ? C12 C13 C14 120.1(3) . . ? C13 C14 C15 119.9(3) . . ? C10 C15 C14 120.4(3) . . ? C17 C16 C21 119.5(3) . . ? C17 C16 P1 117.4(2) . . ? C21 C16 P1 122.9(2) . . ? C18 C17 C16 120.5(3) . . ? C17 C18 C19 119.7(3) . . ? C20 C19 C18 120.0(3) . . ? C19 C20 C21 120.3(3) . . ? C20 C21 C16 120.0(3) . . ? C27 C22 C23 119.5(3) . . ? C27 C22 P1 122.6(2) . . ? C23 C22 P1 117.8(2) . . ? C24 C23 C22 120.2(3) . . ? C23 C24 C25 119.7(3) . . ? C26 C25 C24 120.4(3) . . ? C25 C26 C27 120.2(3) . . ? C26 C27 C22 119.9(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 1.997(3) . ? Au1 P1 2.2772(8) . ? C1 C2 1.198(4) . ? C2 C3 1.468(4) . ? C3 N1 1.460(4) . ? N1 N2 1.355(4) . ? N1 C4 1.362(4) . ? N2 N3 1.295(4) . ? N3 C5 1.379(4) . ? C4 C9 1.395(4) . ? C4 C5 1.402(4) . ? C5 C6 1.396(4) . ? C6 C7 1.378(5) . ? C7 C8 1.406(5) . ? C8 C9 1.378(5) . ? P1 C16 1.810(3) . ? P1 C10 1.814(3) . ? P1 C22 1.815(3) . ? C10 C15 1.386(4) . ? C10 C11 1.397(4) . ? C11 C12 1.387(4) . ? C12 C13 1.377(5) . ? C13 C14 1.385(5) . ? C14 C15 1.392(5) . ? C16 C17 1.391(4) . ? C16 C21 1.401(4) . ? C17 C18 1.384(5) . ? C18 C19 1.399(5) . ? C19 C20 1.384(5) . ? C20 C21 1.386(4) . ? C22 C27 1.394(4) . ? C22 C23 1.401(4) . ? C23 C24 1.383(5) . ? C24 C25 1.399(5) . ? C25 C26 1.376(5) . ? C26 C27 1.393(4) . ?