Supplementary Material (ESI) for Chemical Communications This journal is © The Royal Society of Chemistry 2001 data_global _journal_coden_Cambridge 182 _publ_requested_journal 'Chemical Communications' loop_ _publ_author_name 'Brandys, Marie-Claude' 'Puddephatt, R.' _publ_contact_author_name 'Prof R Puddephatt' _publ_contact_author_address ; Prof R Puddephatt Department of Chemistry University of Western Ontario London N6A 5B7 CANADA ; _publ_contact_author_email '?' _publ_section_title ; Polymers and Rings in Gold(I) Diphosphine Complexes: Linking Gold Rings through Aurophilic Interactions ; data_00179i _database_code_CSD 164205 _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common complex1c _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C58 H52 Au2 Cl4 F6 O4 P4' _chemical_formula_weight 1586.61 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' 'O' 'O' 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'F' 'F' 0.0171 0.0103 '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' 'Cl' 'Cl' 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting ? _symmetry_space_group_name_H-M ? loop_ _symmetry_equiv_pos_as_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' _cell_length_a 22.7641(8) _cell_length_b 13.3249(3) _cell_length_c 19.5994(8) _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 90.00 _cell_volume 5945.1(3) _cell_formula_units_Z 4 _cell_measurement_temperature 150(2) _cell_measurement_reflns_used ? _cell_measurement_theta_min ? _cell_measurement_theta_max ? _exptl_crystal_description ? _exptl_crystal_colour ? _exptl_crystal_size_max 0.41 _exptl_crystal_size_mid 0.29 _exptl_crystal_size_min 0.08 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.773 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 3088 _exptl_absorpt_coefficient_mu 5.281 _exptl_absorpt_correction_type ? _exptl_absorpt_correction_T_min 0.2207 _exptl_absorpt_correction_T_max 0.6774 _exptl_absorpt_process_details ? _exptl_special_details ; ? ; _diffrn_ambient_temperature 150(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type ? _diffrn_measurement_method ? _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 12645 _diffrn_reflns_av_R_equivalents 0.0000 _diffrn_reflns_av_sigmaI/netI 0.1421 _diffrn_reflns_limit_h_min -29 _diffrn_reflns_limit_h_max 29 _diffrn_reflns_limit_k_min -17 _diffrn_reflns_limit_k_max 17 _diffrn_reflns_limit_l_min -25 _diffrn_reflns_limit_l_max 25 _diffrn_reflns_theta_min 2.57 _diffrn_reflns_theta_max 27.48 _reflns_number_total 12645 _reflns_number_gt 5688 _reflns_threshold_expression >2sigma(I) _computing_data_collection ? _computing_cell_refinement ? _computing_data_reduction ? _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics ? _computing_publication_material ? _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.1069P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment mixed _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881' _refine_ls_abs_structure_Flack 0.00 _refine_ls_number_reflns 12645 _refine_ls_number_parameters 283 _refine_ls_number_restraints 7 _refine_ls_R_factor_all 0.1602 _refine_ls_R_factor_gt 0.0739 _refine_ls_wR_factor_ref 0.2045 _refine_ls_wR_factor_gt 0.1787 _refine_ls_goodness_of_fit_ref 0.923 _refine_ls_restrained_S_all 0.927 _refine_ls_shift/su_max 2.627 _refine_ls_shift/su_mean 0.114 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_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Au1 Au 0.01672(6) 0.75489(8) 0.44158(3) 0.0246(5) Uani 1 1 d . . . Au2 Au 0.01650(6) 0.75455(8) 0.73507(3) 0.0245(5) Uani 1 1 d . . . P1 P -0.0737(3) 0.6741(5) 0.4450(5) 0.0169(19) Uani 1 1 d . . . P2 P -0.0723(4) 0.6773(6) 0.7292(6) 0.028(2) Uani 1 1 d . . . P3 P 0.1039(4) 0.8443(6) 0.7293(6) 0.025(2) Uani 1 1 d . . . P4 P 0.1028(3) 0.8454(6) 0.4465(5) 0.023(2) Uani 1 1 d . . . C1 C 0.1394(9) 0.8168(14) 0.5247(13) 0.025(6) Uiso 1 1 d . . . C2 C 0.1082(6) 0.8388(8) 0.587(2) 0.032(3) Uiso 1 1 d . . . C3 C 0.1501(9) 0.8220(14) 0.6530(12) 0.019(6) Uiso 1 1 d . . . C4 C -0.0775(11) 0.5970(18) 0.5216(16) 0.038(8) Uiso 1 1 d . . . C5 C -0.0661(5) 0.6641(8) 0.590(2) 0.029(3) Uiso 1 1 d . . . C6 C -0.0841(8) 0.6048(13) 0.6514(12) 0.010(5) Uiso 1 1 d . . . C7 C 0.2714(6) 0.9926(10) 0.5781(12) 0.026(4) Uiso 1 1 d . . . C8 C 0.2797(6) 1.1026(10) 0.587(3) 0.039(4) Uiso 1 1 d . . . C9 C -0.1207(6) 0.4781(9) 0.0830(19) 0.032(4) Uiso 1 1 d . . . C10 C -0.1544(7) 0.5778(10) 0.085(3) 0.047(4) Uiso 1 1 d . . . C11 C 0.0233(11) 0.6871(17) 0.077(2) 0.101(9) Uiso 1 1 d . . . C12 C -0.1121(8) 0.9776(11) 0.5784(18) 0.064(6) Uiso 1 1 d . . . C101 C -0.0911(8) 0.5866(11) 0.3795(8) 0.017(7) Uiso 1 1 d G . . C102 C -0.1393(8) 0.5238(13) 0.3880(7) 0.032(7) Uiso 1 1 d G . . C103 C -0.1553(6) 0.4580(11) 0.3362(9) 0.037(7) Uiso 1 1 d G . . C104 C -0.1231(7) 0.4550(10) 0.2760(7) 0.024(5) Uiso 1 1 d G . . C105 C -0.0749(7) 0.5178(12) 0.2675(7) 0.042(7) Uiso 1 1 d G . . C106 C -0.0589(6) 0.5836(11) 0.3193(9) 0.038(8) Uiso 1 1 d G . . C107 C -0.1302(7) 0.7698(12) 0.4456(11) 0.018(8) Uiso 1 1 d G . . C108 C -0.1786(8) 0.7661(11) 0.4888(10) 0.052(12) Uiso 1 1 d G . . C109 C -0.2200(7) 0.8427(14) 0.4875(10) 0.026(7) Uiso 1 1 d G . . C110 C -0.2131(7) 0.9230(12) 0.4429(11) 0.036(8) Uiso 1 1 d G . . C111 C -0.1647(9) 0.9267(13) 0.3997(10) 0.052(11) Uiso 1 1 d G . . C112 C -0.1233(7) 0.8501(16) 0.4010(10) 0.065(12) Uiso 1 1 d G . . C201 C -0.1314(6) 0.7698(10) 0.7313(10) 0.027(8) Uiso 1 1 d G . . C202 C -0.1244(6) 0.8514(13) 0.7747(8) 0.017(6) Uiso 1 1 d G . . C203 C -0.1645(8) 0.9300(11) 0.7730(9) 0.045(10) Uiso 1 1 d G . . C204 C -0.2116(7) 0.9270(12) 0.7279(11) 0.037(9) Uiso 1 1 d G . . C205 C -0.2186(6) 0.8454(14) 0.6845(10) 0.047(10) Uiso 1 1 d G . . C206 C -0.1785(8) 0.7668(10) 0.6862(9) 0.012(7) Uiso 1 1 d G . . C207 C -0.0890(9) 0.5888(12) 0.8001(8) 0.042(10) Uiso 1 1 d G . . C208 C -0.0539(6) 0.5903(11) 0.8581(10) 0.029(7) Uiso 1 1 d G . . C209 C -0.0662(7) 0.5266(12) 0.9124(8) 0.033(6) Uiso 1 1 d G . . C210 C -0.1138(7) 0.4613(11) 0.9087(8) 0.039(7) Uiso 1 1 d G . . C211 C -0.1490(6) 0.4598(10) 0.8508(9) 0.028(6) Uiso 1 1 d G . . C212 C -0.1366(8) 0.5235(13) 0.7965(7) 0.034(7) Uiso 1 1 d G . . C301 C 0.1519(5) 0.8215(8) 0.7996(6) 0.026(8) Uiso 1 1 d G . . C302 C 0.2120(5) 0.8398(9) 0.7979(5) 0.027(7) Uiso 1 1 d G . . C303 C 0.2455(4) 0.8279(10) 0.8567(7) 0.033(6) Uiso 1 1 d G . . C304 C 0.2189(5) 0.7978(10) 0.9171(6) 0.029(6) Uiso 1 1 d G . . C305 C 0.1588(5) 0.7795(9) 0.9188(6) 0.049(9) Uiso 1 1 d G . . C306 C 0.1253(4) 0.7914(8) 0.8601(7) 0.029(8) Uiso 1 1 d G . . C307 C 0.0909(9) 0.9819(9) 0.7263(12) 0.031(8) Uiso 1 1 d G . . C308 C 0.0348(7) 1.0203(13) 0.7367(13) 0.055(10) Uiso 1 1 d G . . C309 C 0.0253(6) 1.1233(14) 0.7337(12) 0.044(8) Uiso 1 1 d G . . C310 C 0.0719(8) 1.1878(9) 0.7203(10) 0.048(9) Uiso 1 1 d G . . C311 C 0.1279(7) 1.1494(11) 0.7099(10) 0.030(6) Uiso 1 1 d G . . C312 C 0.1374(6) 1.0465(12) 0.7129(11) 0.035(9) Uiso 1 1 d G . . C401 C 0.0892(8) 0.9776(9) 0.4486(11) 0.028(8) Uiso 1 1 d G . . C402 C 0.1345(6) 1.0430(14) 0.4658(12) 0.046(10) Uiso 1 1 d G . . C403 C 0.1232(8) 1.1450(13) 0.4728(11) 0.061(10) Uiso 1 1 d G . . C404 C 0.0667(9) 1.1817(9) 0.4626(11) 0.050(9) Uiso 1 1 d G . . C405 C 0.0215(7) 1.1163(13) 0.4453(12) 0.062(11) Uiso 1 1 d G . . C406 C 0.0327(7) 1.0143(12) 0.4383(12) 0.028(7) Uiso 1 1 d G . . C407 C 0.15025(13) 0.8230(2) 0.3726(4) 0.036(9) Uiso 1 1 d G . . C408 C 0.12575(14) 0.7945(2) 0.3106(4) 0.048(10) Uiso 1 1 d G . . C409 C 0.16188(16) 0.7734(3) 0.2552(4) 0.060(11) Uiso 1 1 d G . . C410 C 0.22252(16) 0.7809(3) 0.2619(4) 0.049(8) Uiso 1 1 d G . . C411 C 0.24702(14) 0.8094(3) 0.3239(4) 0.045(7) Uiso 1 1 d G . . C412 C 0.21089(13) 0.8305(3) 0.3792(4) 0.033(8) Uiso 1 1 d G . . Cl1 Cl 0.04843(19) 0.6630(3) 0.1638(4) 0.151(4) Uani 1 1 d G . . Cl2 Cl 0.0091(2) 0.6167(3) 0.0468(4) 1.25(5) Uani 1 1 d GU . . Cl3 Cl -0.04209(15) 0.9462(2) 0.5889(4) 0.117(3) Uani 1 1 d G . . Cl4 Cl -0.13092(15) 1.1013(3) 0.5862(4) 0.141(3) Uani 1 1 d G . . O1 O -0.1556(2) 0.4036(3) 0.0822(4) 0.068(4) Uani 1 1 d G . . O2 O -0.0683(2) 0.4824(3) 0.0824(4) 0.053(3) Uani 1 1 d G . . O3 O 0.26771(14) 0.9684(3) 0.5219(4) 0.058(5) Uani 1 1 d G . . O4 O 0.26854(17) 0.9407(3) 0.6242(4) 0.122(12) Uani 1 1 d G . . F4 F -0.1724(2) 0.6089(3) 0.0282(4) 0.126(8) Uani 1 1 d G . . F5 F -0.1220(2) 0.6577(3) 0.0994(4) 0.118(6) Uani 1 1 d G . . F6 F -0.1957(2) 0.5828(3) 0.1355(4) 0.132(8) Uani 1 1 d G . . F7 F 0.23490(16) 1.1586(3) 0.5861(4) 0.121(5) Uani 1 1 d G . . F8 F 0.32764(16) 1.1424(4) 0.6072(4) 0.160(10) Uani 1 1 d G . . F9 F 0.28779(15) 1.1204(3) 0.5177(4) 0.121(6) Uani 1 1 d G . . 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 0.0187(11) 0.0293(10) 0.0259(12) -0.0046(6) 0.0007(10) -0.0026(5) Au2 0.0206(11) 0.0287(9) 0.0242(12) -0.0023(6) 0.0021(10) -0.0015(5) P1 0.011(4) 0.020(4) 0.020(5) 0.005(4) -0.005(4) -0.008(3) P2 0.032(5) 0.028(5) 0.024(6) 0.010(4) -0.006(5) 0.005(4) P3 0.020(5) 0.024(5) 0.031(7) 0.005(5) -0.007(5) -0.001(4) P4 0.019(5) 0.025(5) 0.024(6) 0.009(5) -0.010(5) -0.005(4) Cl1 0.125(8) 0.116(7) 0.213(13) 0.008(7) 0.044(8) 0.029(6) Cl2 0.72(5) 1.75(8) 1.27(10) 0.02(9) -0.19(6) -0.735 Cl3 0.082(4) 0.117(5) 0.154(7) 0.055(10) -0.003(12) -0.009(4) Cl4 0.209(8) 0.046(3) 0.167(7) -0.001(10) -0.055(14) 0.015(4) O1 0.108(10) 0.037(6) 0.058(9) -0.027(12) -0.001(16) -0.015(6) O2 0.045(7) 0.050(6) 0.062(9) 0.011(13) -0.014(13) 0.014(5) O3 0.016(8) 0.097(12) 0.062(11) -0.057(10) 0.000(7) 0.002(7) O4 0.057(13) 0.057(10) 0.25(3) 0.097(14) -0.020(12) 0.005(8) F4 0.26(2) 0.088(10) 0.027(9) -0.008(8) -0.031(12) 0.064(13) F5 0.128(11) 0.041(6) 0.186(19) -0.038(12) -0.020(17) -0.001(6) F6 0.131(14) 0.045(7) 0.22(2) 0.019(9) 0.130(13) 0.045(9) F7 0.102(10) 0.038(6) 0.222(17) -0.01(2) -0.04(3) 0.032(6) F8 0.104(12) 0.091(9) 0.28(3) -0.017(14) -0.015(17) -0.068(8) F9 0.193(19) 0.041(8) 0.128(17) 0.036(9) 0.024(14) 0.004(10) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; 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 P4 2.304(8) . ? Au1 P1 2.323(6) . ? Au2 P2 2.272(8) . ? Au2 P3 2.325(8) . ? P1 C101 1.779(14) . ? P1 C107 1.812(14) . ? P1 C4 1.82(3) . ? P2 C6 1.83(2) . ? P2 C201 1.824(13) . ? P2 C207 1.862(14) . ? P3 C301 1.784(12) . ? P3 C3 1.85(2) . ? P3 C307 1.859(14) . ? P4 C1 1.79(2) . ? P4 C401 1.789(14) . ? P4 C407 1.831(10) . ? C1 C2 1.45(4) . ? C2 C3 1.62(4) . ? C4 C5 1.63(5) . ? C5 C6 1.50(4) . ? C7 O4 1.14(2) . ? C7 O3 1.15(2) . ? C7 C8 1.49(2) . ? C8 F7 1.264(14) . ? C8 F8 1.28(2) . ? C8 F9 1.39(5) . ? C9 O2 1.195(14) . ? C9 O1 1.271(13) . ? C9 C10 1.535(18) . ? C10 F4 1.26(4) . ? C10 F5 1.324(18) . ? C10 F6 1.36(4) . ? C11 Cl2 1.15(3) . ? C11 Cl1 1.82(4) . ? C12 Cl3 1.661(18) . ? C12 Cl4 1.710(16) . ? C101 C102 1.3900 . ? C101 C106 1.3900 . ? C102 C103 1.3900 . ? C103 C104 1.3900 . ? C104 C105 1.3900 . ? C105 C106 1.3900 . ? C107 C108 1.3900 . ? C107 C112 1.3900 . ? C108 C109 1.3900 . ? C109 C110 1.3900 . ? C110 C111 1.3900 . ? C111 C112 1.3900 . ? C201 C202 1.3900 . ? C201 C206 1.3900 . ? C202 C203 1.3900 . ? C203 C204 1.3900 . ? C204 C205 1.3900 . ? C205 C206 1.3900 . ? C207 C208 1.3900 . ? C207 C212 1.3900 . ? C208 C209 1.3900 . ? C209 C210 1.3900 . ? C210 C211 1.3900 . ? C211 C212 1.3900 . ? C301 C302 1.3900 . ? C301 C306 1.3900 . ? C302 C303 1.3900 . ? C303 C304 1.3900 . ? C304 C305 1.3900 . ? C305 C306 1.3900 . ? C307 C308 1.3900 . ? C307 C312 1.3900 . ? C308 C309 1.3900 . ? C309 C310 1.3900 . ? C310 C311 1.3900 . ? C311 C312 1.3900 . ? C401 C402 1.3900 . ? C401 C406 1.3900 . ? C402 C403 1.3900 . ? C403 C404 1.3900 . ? C404 C405 1.3900 . ? C405 C406 1.3900 . ? C407 C408 1.3900 . ? C407 C412 1.3900 . ? C408 C409 1.3900 . ? C409 C410 1.3900 . ? C410 C411 1.3900 . ? C411 C412 1.3900 . ? 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 P4 Au1 P1 174.3(4) . . ? P2 Au2 P3 173.1(4) . . ? C101 P1 C107 107.8(10) . . ? C101 P1 C4 102.4(11) . . ? C107 P1 C4 111.0(12) . . ? C101 P1 Au1 118.7(7) . . ? C107 P1 Au1 107.6(7) . . ? C4 P1 Au1 109.2(9) . . ? C6 P2 C201 105.5(10) . . ? C6 P2 C207 105.0(10) . . ? C201 P2 C207 105.1(10) . . ? C6 P2 Au2 114.4(8) . . ? C201 P2 Au2 110.4(6) . . ? C207 P2 Au2 115.6(8) . . ? C301 P3 C3 104.5(9) . . ? C301 P3 C307 106.8(9) . . ? C3 P3 C307 102.9(10) . . ? C301 P3 Au2 113.5(6) . . ? C3 P3 Au2 116.3(8) . . ? C307 P3 Au2 111.8(7) . . ? C1 P4 C401 105.8(10) . . ? C1 P4 C407 111.7(9) . . ? C401 P4 C407 106.3(8) . . ? C1 P4 Au1 108.7(8) . . ? C401 P4 Au1 111.7(7) . . ? C407 P4 Au1 112.5(4) . . ? C2 C1 P4 117.1(18) . . ? C1 C2 C3 111.0(11) . . ? C2 C3 P3 106.7(17) . . ? C5 C4 P1 111.1(18) . . ? C6 C5 C4 109.1(9) . . ? C5 C6 P2 110.6(17) . . ? O4 C7 O3 125.7(13) . . ? O4 C7 C8 121(3) . . ? O3 C7 C8 113(3) . . ? F7 C8 F8 116.5(16) . . ? F7 C8 F9 90(2) . . ? F8 C8 F9 97(2) . . ? F7 C8 C7 118.5(13) . . ? F8 C8 C7 123.6(14) . . ? F9 C8 C7 94(3) . . ? O2 C9 O1 131.5(11) . . ? O2 C9 C10 117.2(11) . . ? O1 C9 C10 111.3(11) . . ? F4 C10 F5 95.8(18) . . ? F4 C10 F6 113.7(13) . . ? F5 C10 F6 101(2) . . ? F4 C10 C9 115(3) . . ? F5 C10 C9 115.1(13) . . ? F6 C10 C9 114(2) . . ? Cl2 C11 Cl1 115(2) . . ? Cl3 C12 Cl4 118.2(11) . . ? C102 C101 C106 120.0 . . ? C102 C101 P1 119.0(11) . . ? C106 C101 P1 120.9(11) . . ? C101 C102 C103 120.0 . . ? C104 C103 C102 120.0 . . ? C105 C104 C103 120.0 . . ? C106 C105 C104 120.0 . . ? C105 C106 C101 120.0 . . ? C108 C107 C112 120.0 . . ? C108 C107 P1 122.7(13) . . ? C112 C107 P1 117.3(13) . . ? C107 C108 C109 120.0 . . ? C110 C109 C108 120.0 . . ? C109 C110 C111 120.0 . . ? C110 C111 C112 120.0 . . ? C111 C112 C107 120.0 . . ? C202 C201 C206 120.0 . . ? C202 C201 P2 117.2(11) . . ? C206 C201 P2 122.4(11) . . ? C201 C202 C203 120.0 . . ? C204 C203 C202 120.0 . . ? C205 C204 C203 120.0 . . ? C204 C205 C206 120.0 . . ? C205 C206 C201 120.0 . . ? C208 C207 C212 120.0 . . ? C208 C207 P2 118.9(11) . . ? C212 C207 P2 121.1(11) . . ? C209 C208 C207 120.0 . . ? C208 C209 C210 120.0 . . ? C209 C210 C211 120.0 . . ? C210 C211 C212 120.0 . . ? C211 C212 C207 120.0 . . ? C302 C301 C306 120.0 . . ? C302 C301 P3 123.6(8) . . ? C306 C301 P3 116.2(8) . . ? C301 C302 C303 120.0 . . ? C304 C303 C302 120.0 . . ? C305 C304 C303 120.0 . . ? C306 C305 C304 120.0 . . ? C305 C306 C301 120.0 . . ? C308 C307 C312 120.0 . . ? C308 C307 P3 120.4(11) . . ? C312 C307 P3 119.6(12) . . ? C307 C308 C309 120.0 . . ? C310 C309 C308 120.0 . . ? C311 C310 C309 120.0 . . ? C310 C311 C312 120.0 . . ? C311 C312 C307 120.0 . . ? C402 C401 C406 120.0 . . ? C402 C401 P4 119.6(12) . . ? C406 C401 P4 120.2(12) . . ? C403 C402 C401 120.0 . . ? C402 C403 C404 120.0 . . ? C403 C404 C405 120.0 . . ? C406 C405 C404 120.0 . . ? C405 C406 C401 120.0 . . ? C408 C407 C412 120.0 . . ? C408 C407 P4 120.0(3) . . ? C412 C407 P4 120.0(3) . . ? C407 C408 C409 120.0 . . ? C410 C409 C408 120.0 . . ? C411 C410 C409 120.0 . . ? C410 C411 C412 120.0 . . ? C411 C412 C407 120.0 . . ? _diffrn_measured_fraction_theta_max 0.997 _diffrn_reflns_theta_full 27.48 _diffrn_measured_fraction_theta_full 0.997 _refine_diff_density_max 2.504 _refine_diff_density_min -2.943 _refine_diff_density_rms 0.293 data_00113r _database_code_CSD 164206 _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common complex2 _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C30 H28 Au F3 O2 P2' _chemical_formula_weight 736.43 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' 'O' 'O' 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'F' 'F' 0.0171 0.0103 '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' _symmetry_cell_setting ? _symmetry_space_group_name_H-M ? loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' 'x, -y, z+1/2' _cell_length_a 6.75700(10) _cell_length_b 11.7756(3) _cell_length_c 20.3694(5) _cell_angle_alpha 90.00 _cell_angle_beta 93.6290(10) _cell_angle_gamma 90.00 _cell_volume 1617.50(6) _cell_formula_units_Z 2 _cell_measurement_temperature 300(2) _cell_measurement_reflns_used ? _cell_measurement_theta_min ? _cell_measurement_theta_max ? _exptl_crystal_description ? _exptl_crystal_colour ? _exptl_crystal_size_max 0.40 _exptl_crystal_size_mid 0.15 _exptl_crystal_size_min 0.13 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.512 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 720 _exptl_absorpt_coefficient_mu 4.686 _exptl_absorpt_correction_type ? _exptl_absorpt_correction_T_min 0.2558 _exptl_absorpt_correction_T_max 0.5810 _exptl_absorpt_process_details ? _exptl_special_details ; ? ; _diffrn_ambient_temperature 300(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type ? _diffrn_measurement_method ? _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 8815 _diffrn_reflns_av_R_equivalents 0.0306 _diffrn_reflns_av_sigmaI/netI 0.0572 _diffrn_reflns_limit_h_min -9 _diffrn_reflns_limit_h_max 9 _diffrn_reflns_limit_k_min -16 _diffrn_reflns_limit_k_max 16 _diffrn_reflns_limit_l_min -28 _diffrn_reflns_limit_l_max 28 _diffrn_reflns_theta_min 2.65 _diffrn_reflns_theta_max 29.99 _reflns_number_total 8807 _reflns_number_gt 6702 _reflns_threshold_expression >2sigma(I) _computing_data_collection ? _computing_cell_refinement ? _computing_data_reduction ? _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics ? _computing_publication_material ? _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.1545P)^2^+1.5994P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment mixed _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881' _refine_ls_abs_structure_Flack 0.00 _refine_ls_number_reflns 8807 _refine_ls_number_parameters 245 _refine_ls_number_restraints 14 _refine_ls_R_factor_all 0.0935 _refine_ls_R_factor_gt 0.0752 _refine_ls_wR_factor_ref 0.2165 _refine_ls_wR_factor_gt 0.2057 _refine_ls_goodness_of_fit_ref 0.997 _refine_ls_restrained_S_all 0.997 _refine_ls_shift/su_max 0.485 _refine_ls_shift/su_mean 0.029 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_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Au Au 0.49688(6) 0.05034(3) 0.44263(5) 0.04685(14) Uani 1 1 d . . . P1 P 0.2857(4) -0.0830(3) 0.39392(16) 0.0435(6) Uani 1 1 d . . . P2 P 0.7125(4) 0.1911(2) 0.48087(15) 0.0418(6) Uani 1 1 d . . . C1 C 0.103(2) -0.0221(14) 0.3344(8) 0.059(3) Uani 1 1 d . . . H1A H 0.1719 0.0212 0.3024 0.070 Uiso 1 1 calc R . . H1B H 0.0334 -0.0836 0.3111 0.070 Uiso 1 1 calc R . . C2 C -0.053(2) 0.0562(11) 0.3643(9) 0.058(3) Uani 1 1 d . . . H2A H -0.1521 0.0757 0.3298 0.070 Uiso 1 1 calc R . . H2B H -0.1182 0.0131 0.3972 0.070 Uiso 1 1 calc R . . C3 C 1.021(2) 0.1602(13) 0.3944(7) 0.058(3) Uani 1 1 d . . . H3A H 1.0995 0.1989 0.3629 0.070 Uiso 1 1 calc R . . H3B H 1.1105 0.1401 0.4318 0.070 Uiso 1 1 calc R . . C4 C 0.8698(18) 0.2444(12) 0.4180(6) 0.053(3) Uani 1 1 d . . . H4A H 0.7853 0.2686 0.3803 0.063 Uiso 1 1 calc R . . H4B H 0.9401 0.3108 0.4353 0.063 Uiso 1 1 calc R . . C101 C 0.4234(13) -0.1792(7) 0.3430(4) 0.046(2) Uani 1 1 d G . . C102 C 0.5320(15) -0.1315(7) 0.2943(4) 0.065(4) Uani 1 1 d G . . H102 H 0.5326 -0.0532 0.2884 0.078 Uiso 1 1 calc R . . C103 C 0.6398(17) -0.2008(11) 0.2544(5) 0.085(5) Uani 1 1 d G . . H103 H 0.7124 -0.1689 0.2217 0.102 Uiso 1 1 calc R . . C104 C 0.639(2) -0.3179(10) 0.2632(6) 0.118(11) Uani 1 1 d G . . H104 H 0.7110 -0.3642 0.2365 0.142 Uiso 1 1 calc R . . C105 C 0.530(2) -0.3656(6) 0.3119(7) 0.102(7) Uani 1 1 d G . . H105 H 0.5297 -0.4439 0.3178 0.122 Uiso 1 1 calc R . . C106 C 0.4226(18) -0.2963(7) 0.3518(6) 0.076(4) Uani 1 1 d G . . H106 H 0.3499 -0.3282 0.3844 0.092 Uiso 1 1 calc R . . C107 C 0.1436(13) -0.1676(8) 0.4484(4) 0.055(3) Uani 1 1 d G . . C108 C 0.1861(17) -0.1602(8) 0.5159(4) 0.072(4) Uani 1 1 d G . . H108 H 0.2895 -0.1143 0.5325 0.087 Uiso 1 1 calc R . . C109 C 0.074(2) -0.2213(11) 0.5586(4) 0.103(8) Uani 1 1 d G . . H109 H 0.1024 -0.2163 0.6038 0.124 Uiso 1 1 calc R . . C110 C -0.081(2) -0.2899(13) 0.5338(6) 0.181(17) Uani 1 1 d GU . . H110 H -0.1557 -0.3307 0.5624 0.217 Uiso 1 1 calc R . . C111 C -0.1232(18) -0.2973(13) 0.4663(7) 0.099(7) Uani 1 1 d G . . H111 H -0.2266 -0.3432 0.4497 0.118 Uiso 1 1 calc R . . C112 C -0.0111(17) -0.2362(11) 0.4236(5) 0.090(6) Uani 1 1 d G . . H112 H -0.0395 -0.2412 0.3784 0.107 Uiso 1 1 calc R . . C201 C 0.5818(14) 0.3154(7) 0.5071(4) 0.049(3) Uani 1 1 d G . . C202 C 0.4436(16) 0.3645(8) 0.4623(4) 0.070(4) Uani 1 1 d G . . H202 H 0.4202 0.3329 0.4207 0.084 Uiso 1 1 calc R . . C203 C 0.3404(17) 0.4610(9) 0.4796(6) 0.108(10) Uani 1 1 d G . . H203 H 0.2479 0.4939 0.4497 0.129 Uiso 1 1 calc R . . C204 C 0.375(2) 0.5084(9) 0.5418(7) 0.083(5) Uani 1 1 d G . . H204 H 0.3065 0.5729 0.5534 0.099 Uiso 1 1 calc R . . C205 C 0.514(2) 0.4593(11) 0.5866(5) 0.117(11) Uani 1 1 d G . . H205 H 0.5372 0.4909 0.6282 0.141 Uiso 1 1 calc R . . C206 C 0.6169(19) 0.3628(10) 0.5693(4) 0.083(5) Uani 1 1 d G . . H206 H 0.7094 0.3300 0.5993 0.099 Uiso 1 1 calc R . . C207 C 0.8793(13) 0.1486(7) 0.5497(4) 0.047(2) Uani 1 1 d G . . C208 C 0.8399(16) 0.0563(8) 0.5894(6) 0.064(4) Uani 1 1 d G . . H208 H 0.7255 0.0136 0.5807 0.077 Uiso 1 1 calc R . . C209 C 0.972(2) 0.0278(9) 0.6420(6) 0.135(13) Uani 1 1 d GU . . H209 H 0.9453 -0.0339 0.6685 0.162 Uiso 1 1 calc R . . C210 C 1.1426(19) 0.0917(13) 0.6549(6) 0.113(9) Uani 1 1 d G . . H210 H 1.2307 0.0726 0.6902 0.135 Uiso 1 1 calc R . . C211 C 1.1820(15) 0.1840(13) 0.6153(7) 0.129(10) Uani 1 1 d G . . H211 H 1.2964 0.2267 0.6240 0.154 Uiso 1 1 calc R . . C212 C 1.0503(16) 0.2125(9) 0.5627(6) 0.074(5) Uani 1 1 d G . . H212 H 1.0766 0.2742 0.5362 0.089 Uiso 1 1 calc R . . O2 O 0.273(3) 0.156(3) 0.2414(17) 0.208(8) Uani 0.70 1 d PG . . O1 O 0.501(5) 0.262(3) 0.2974(12) 0.208(8) Uani 0.70 1 d PG . . F1 F 0.538(4) 0.266(2) 0.1506(12) 0.208(8) Uani 0.70 1 d PG . . F2 F 0.755(3) 0.201(3) 0.2118(13) 0.208(8) Uani 0.70 1 d PG . . F3 F 0.555(4) 0.094(2) 0.1623(13) 0.208(8) Uani 0.70 1 d PG . . C5 C 0.569(3) 0.1905(19) 0.1936(10) 0.208(8) Uani 0.70 1 d PG . . C6 C 0.432(3) 0.204(2) 0.2498(12) 0.208(8) Uani 0.70 1 d PG . . 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 Au 0.03982(19) 0.0481(2) 0.0525(2) -0.0082(2) 0.00137(13) -0.0017(2) P1 0.0382(13) 0.0455(13) 0.0468(15) -0.0067(12) 0.0022(11) -0.0026(11) P2 0.0392(13) 0.0415(13) 0.0443(15) -0.0046(11) -0.0003(11) -0.0040(11) C1 0.048(7) 0.068(7) 0.060(8) -0.013(6) 0.005(6) -0.012(6) C2 0.043(7) 0.068(9) 0.063(9) 0.001(6) 0.010(6) 0.006(5) C3 0.048(7) 0.069(8) 0.058(8) -0.003(6) 0.011(6) 0.000(6) C4 0.047(6) 0.060(7) 0.051(7) -0.003(5) 0.002(5) 0.004(5) C101 0.053(6) 0.042(5) 0.043(6) -0.003(4) 0.005(5) -0.004(5) C102 0.063(8) 0.096(11) 0.035(6) -0.016(6) -0.002(5) 0.026(8) C103 0.091(13) 0.102(13) 0.065(10) -0.008(9) 0.036(9) 0.016(11) C104 0.079(12) 0.16(2) 0.115(18) -0.090(17) -0.017(12) 0.052(14) C105 0.14(2) 0.069(11) 0.097(15) -0.032(10) 0.014(14) 0.028(12) C106 0.081(11) 0.061(8) 0.087(12) -0.013(8) 0.009(9) 0.013(8) C107 0.039(6) 0.051(7) 0.074(9) 0.012(6) 0.000(5) -0.010(5) C108 0.102(13) 0.059(8) 0.058(8) -0.004(6) 0.029(8) 0.013(8) C109 0.18(2) 0.061(10) 0.078(12) -0.008(8) 0.055(14) -0.039(12) C110 0.16(3) 0.26(4) 0.13(2) 0.13(2) 0.09(2) 0.04(3) C111 0.055(9) 0.108(15) 0.131(18) 0.033(13) -0.007(10) -0.035(10) C112 0.068(10) 0.102(13) 0.093(15) 0.017(9) -0.042(11) -0.024(10) C201 0.043(6) 0.055(6) 0.047(6) -0.007(5) 0.000(5) -0.004(5) C202 0.078(10) 0.043(6) 0.090(12) 0.001(6) 0.011(8) 0.003(6) C203 0.072(13) 0.091(14) 0.16(3) 0.051(14) 0.026(14) 0.043(10) C204 0.122(16) 0.046(7) 0.083(12) -0.018(8) 0.030(11) 0.016(9) C205 0.14(2) 0.12(2) 0.092(17) -0.025(12) 0.029(16) 0.075(17) C206 0.122(15) 0.078(10) 0.046(8) -0.016(7) -0.011(8) 0.026(10) C207 0.039(5) 0.056(6) 0.046(6) 0.008(5) -0.002(4) 0.008(5) C208 0.075(11) 0.056(8) 0.060(9) 0.019(6) -0.008(8) -0.003(6) C209 0.095(17) 0.122(17) 0.19(3) -0.09(2) 0.046(19) -0.038(15) C210 0.091(16) 0.14(2) 0.104(17) -0.021(17) -0.007(13) 0.064(17) C211 0.079(14) 0.20(3) 0.099(17) 0.047(19) -0.017(12) 0.011(16) C212 0.107(13) 0.058(8) 0.055(8) 0.011(6) -0.016(8) -0.027(8) O2 0.152(13) 0.251(18) 0.216(19) 0.092(15) -0.019(12) -0.001(13) O1 0.152(13) 0.251(18) 0.216(19) 0.092(15) -0.019(12) -0.001(13) F1 0.152(13) 0.251(18) 0.216(19) 0.092(15) -0.019(12) -0.001(13) F2 0.152(13) 0.251(18) 0.216(19) 0.092(15) -0.019(12) -0.001(13) F3 0.152(13) 0.251(18) 0.216(19) 0.092(15) -0.019(12) -0.001(13) C5 0.152(13) 0.251(18) 0.216(19) 0.092(15) -0.019(12) -0.001(13) C6 0.152(13) 0.251(18) 0.216(19) 0.092(15) -0.019(12) -0.001(13) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; 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 Au P1 2.304(3) . ? Au P2 2.309(3) . ? P1 C107 1.812(8) . ? P1 C1 1.823(17) . ? P1 C101 1.830(7) . ? P2 C201 1.808(7) . ? P2 C207 1.813(8) . ? P2 C4 1.827(13) . ? C1 C2 1.55(2) . ? C2 C3 1.44(2) 1_455 ? C3 C2 1.44(2) 1_655 ? C3 C4 1.524(18) . ? C101 C102 1.3900 . ? C101 C106 1.3900 . ? C102 C103 1.3900 . ? C103 C104 1.3900 . ? C104 C105 1.3900 . ? C105 C106 1.3900 . ? C107 C108 1.3900 . ? C107 C112 1.3900 . ? C108 C109 1.3900 . ? C109 C110 1.3900 . ? C110 C111 1.3900 . ? C111 C112 1.3900 . ? C201 C202 1.3900 . ? C201 C206 1.3900 . ? C202 C203 1.3900 . ? C203 C204 1.3900 . ? C204 C205 1.3900 . ? C205 C206 1.3900 . ? C207 C208 1.3900 . ? C207 C212 1.3900 . ? C208 C209 1.3900 . ? C209 C210 1.3900 . ? C210 C211 1.3900 . ? C211 C212 1.3900 . ? O2 C6 1.2213 . ? O1 C6 1.2508 . ? F1 C5 1.2561 . ? F2 C5 1.2931 . ? F3 C5 1.3016 . ? C5 C6 1.5240 . ? 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 P1 Au P2 174.18(12) . . ? C107 P1 C1 105.1(6) . . ? C107 P1 C101 108.4(4) . . ? C1 P1 C101 102.4(6) . . ? C107 P1 Au 116.7(3) . . ? C1 P1 Au 113.2(5) . . ? C101 P1 Au 110.1(3) . . ? C201 P2 C207 106.6(4) . . ? C201 P2 C4 104.2(6) . . ? C207 P2 C4 106.0(5) . . ? C201 P2 Au 111.8(3) . . ? C207 P2 Au 114.3(3) . . ? C4 P2 Au 113.1(4) . . ? C2 C1 P1 114.8(11) . . ? C3 C2 C1 116.6(13) 1_455 . ? C2 C3 C4 117.7(12) 1_655 . ? C3 C4 P2 115.4(10) . . ? C102 C101 C106 120.0 . . ? C102 C101 P1 117.7(5) . . ? C106 C101 P1 122.3(5) . . ? C101 C102 C103 120.0 . . ? C104 C103 C102 120.0 . . ? C103 C104 C105 120.0 . . ? C104 C105 C106 120.0 . . ? C105 C106 C101 120.0 . . ? C108 C107 C112 120.0 . . ? C108 C107 P1 119.1(6) . . ? C112 C107 P1 120.8(6) . . ? C109 C108 C107 120.0 . . ? C108 C109 C110 120.0 . . ? C109 C110 C111 120.0 . . ? C110 C111 C112 120.0 . . ? C111 C112 C107 120.0 . . ? C202 C201 C206 120.0 . . ? C202 C201 P2 117.6(5) . . ? C206 C201 P2 122.4(5) . . ? C201 C202 C203 120.0 . . ? C204 C203 C202 120.0 . . ? C203 C204 C205 120.0 . . ? C206 C205 C204 120.0 . . ? C205 C206 C201 120.0 . . ? C208 C207 C212 120.0 . . ? C208 C207 P2 122.2(5) . . ? C212 C207 P2 117.8(5) . . ? C209 C208 C207 120.0 . . ? C208 C209 C210 120.0 . . ? C209 C210 C211 120.0 . . ? C212 C211 C210 120.0 . . ? C211 C212 C207 120.0 . . ? F1 C5 F2 104.5 . . ? F1 C5 F3 105.7 . . ? F2 C5 F3 105.3 . . ? F1 C5 C6 111.5 . . ? F2 C5 C6 113.4 . . ? F3 C5 C6 115.4 . . ? O2 C6 O1 130.1 . . ? O2 C6 C5 114.7 . . ? O1 C6 C5 115.2 . . ? _diffrn_measured_fraction_theta_max 0.997 _diffrn_reflns_theta_full 29.99 _diffrn_measured_fraction_theta_full 0.997 _refine_diff_density_max 4.718 _refine_diff_density_min -1.084 _refine_diff_density_rms 0.284 data_00103m8 _database_code_CSD 164207 _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common complex3a _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C27 H22 Au2 N2 P2' _chemical_formula_weight 830.34 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' _symmetry_cell_setting ? _symmetry_space_group_name_H-M ? loop_ _symmetry_equiv_pos_as_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' _cell_length_a 22.0389(10) _cell_length_b 7.4488(3) _cell_length_c 18.3838(6) _cell_angle_alpha 90.00 _cell_angle_beta 122.193(2) _cell_angle_gamma 90.00 _cell_volume 2553.96(18) _cell_formula_units_Z 4 _cell_measurement_temperature 200(2) _cell_measurement_reflns_used ? _cell_measurement_theta_min ? _cell_measurement_theta_max ? _exptl_crystal_description ? _exptl_crystal_colour ? _exptl_crystal_size_max 0.35 _exptl_crystal_size_mid 0.20 _exptl_crystal_size_min 0.15 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 2.159 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1544 _exptl_absorpt_coefficient_mu 11.619 _exptl_absorpt_correction_type ? _exptl_absorpt_correction_T_min 0.1062 _exptl_absorpt_correction_T_max 0.2746 _exptl_absorpt_process_details ? _exptl_special_details ; ? ; _diffrn_ambient_temperature 200(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type ? _diffrn_measurement_method ? _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 6913 _diffrn_reflns_av_R_equivalents 0.0386 _diffrn_reflns_av_sigmaI/netI 0.0465 _diffrn_reflns_limit_h_min -30 _diffrn_reflns_limit_h_max 30 _diffrn_reflns_limit_k_min -10 _diffrn_reflns_limit_k_max 10 _diffrn_reflns_limit_l_min -25 _diffrn_reflns_limit_l_max 25 _diffrn_reflns_theta_min 2.62 _diffrn_reflns_theta_max 30.03 _reflns_number_total 3723 _reflns_number_gt 3048 _reflns_threshold_expression >2sigma(I) _computing_data_collection ? _computing_cell_refinement ? _computing_data_reduction ? _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics ? _computing_publication_material ? _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0616P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment mixed _refine_ls_extinction_method SHELXL _refine_ls_extinction_coef 0.00135(9) _refine_ls_extinction_expression 'Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^' _refine_ls_number_reflns 3723 _refine_ls_number_parameters 187 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0465 _refine_ls_R_factor_gt 0.0364 _refine_ls_wR_factor_ref 0.0929 _refine_ls_wR_factor_gt 0.0883 _refine_ls_goodness_of_fit_ref 0.958 _refine_ls_restrained_S_all 0.958 _refine_ls_shift/su_max 0.028 _refine_ls_shift/su_mean 0.004 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_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Au1 Au 0.000472(10) 0.85509(2) 0.156071(11) 0.02712(10) Uani 1 1 d . . . P1 P -0.05835(6) 0.60459(15) 0.15648(7) 0.0217(2) Uani 1 1 d . . . C1 C 0.0537(3) 1.0770(7) 0.1593(4) 0.0363(11) Uani 1 1 d . . . C3 C 0.0000 0.4635(8) 0.2500 0.0216(12) Uani 1 2 d S . . H3 H 0.025(3) 0.382(6) 0.233(3) 0.023(13) Uiso 1 1 d . . . C101 C -0.1363(3) 0.6602(6) 0.1615(3) 0.0229(9) Uani 1 1 d . . . C102 C -0.1628(3) 0.5518(7) 0.1992(3) 0.0312(10) Uani 1 1 d . . . H102 H -0.134(3) 0.451(8) 0.232(3) 0.040(16) Uiso 1 1 d . . . C103 C -0.2248(3) 0.6003(8) 0.1963(4) 0.0384(12) Uani 1 1 d . . . H103 H -0.238(3) 0.538(8) 0.231(3) 0.036(15) Uiso 1 1 d . . . C104 C -0.2609(3) 0.7537(9) 0.1556(3) 0.0385(12) Uani 1 1 d . . . H104 H -0.305(3) 0.786(8) 0.155(3) 0.035(14) Uiso 1 1 d . . . C105 C -0.2348(4) 0.8642(8) 0.1177(5) 0.0492(16) Uani 1 1 d . . . H105 H -0.2597 0.9710 0.0892 0.059 Uiso 1 1 calc R . . C106 C -0.1724(3) 0.8179(8) 0.1217(4) 0.0423(13) Uani 1 1 d . . . H106 H -0.155(4) 0.890(8) 0.091(4) 0.045(18) Uiso 1 1 d . . . C107 C -0.0905(2) 0.4584(6) 0.0655(3) 0.0243(9) Uani 1 1 d . . . C108 C -0.1259(3) 0.2979(8) 0.0582(3) 0.0401(13) Uani 1 1 d . . . H108 H -0.133(4) 0.255(10) 0.101(4) 0.053(19) Uiso 1 1 d . . . C109 C -0.1484(4) 0.1862(8) -0.0114(4) 0.0490(16) Uani 1 1 d . . . H109 H -0.1725 0.0773 -0.0158 0.059 Uiso 1 1 calc R . . C110 C -0.1356(3) 0.2332(9) -0.0747(4) 0.0422(14) Uani 1 1 d . . . H110 H -0.146(4) 0.172(7) -0.111(4) 0.031(17) Uiso 1 1 d . . . C111 C -0.1012(3) 0.3905(9) -0.0693(4) 0.0393(13) Uani 1 1 d . . . H111 H -0.098(4) 0.441(10) -0.105(4) 0.06(2) Uiso 1 1 d . . . C112 C -0.0790(3) 0.5036(8) 0.0000(3) 0.0303(11) Uani 1 1 d . . . H112 H -0.061(3) 0.574(7) 0.007(3) 0.011(13) Uiso 1 1 d . . . N1 N 0.0839(3) 1.2042(7) 0.1629(4) 0.0520(14) Uani 1 1 d . . . 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 0.02706(13) 0.01951(12) 0.03739(14) -0.00089(6) 0.01891(10) -0.00321(6) P1 0.0201(5) 0.0181(5) 0.0249(5) 0.0006(4) 0.0106(4) -0.0006(4) C1 0.041(3) 0.022(2) 0.060(3) -0.006(2) 0.036(3) -0.008(2) C3 0.021(3) 0.018(3) 0.019(3) 0.000 0.006(2) 0.000 C101 0.021(2) 0.024(2) 0.0219(19) 0.0014(16) 0.0099(17) -0.0002(17) C102 0.026(2) 0.029(2) 0.039(2) 0.007(2) 0.018(2) 0.000(2) C103 0.031(3) 0.045(3) 0.045(3) 0.003(3) 0.024(2) -0.003(2) C104 0.024(2) 0.048(3) 0.043(3) -0.005(2) 0.018(2) 0.002(2) C105 0.038(3) 0.046(4) 0.069(4) 0.023(3) 0.032(3) 0.024(3) C106 0.036(3) 0.039(3) 0.062(4) 0.020(3) 0.033(3) 0.013(3) C107 0.019(2) 0.021(2) 0.026(2) -0.0021(16) 0.0081(17) 0.0001(17) C108 0.056(4) 0.030(3) 0.028(2) -0.002(2) 0.018(2) -0.010(3) C109 0.066(5) 0.027(3) 0.042(3) -0.006(2) 0.020(3) -0.009(3) C110 0.044(3) 0.040(3) 0.033(3) -0.012(2) 0.014(2) 0.004(3) C111 0.026(3) 0.058(4) 0.033(3) -0.004(3) 0.016(2) 0.003(3) C112 0.019(2) 0.036(3) 0.034(3) -0.001(2) 0.013(2) -0.003(2) N1 0.067(4) 0.031(2) 0.081(4) -0.016(3) 0.054(3) -0.014(3) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; 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 2.010(5) . ? Au1 P1 2.2743(12) . ? P1 C107 1.795(5) . ? P1 C101 1.817(5) . ? P1 C3 1.833(4) . ? C1 N1 1.139(7) . ? C3 P1 1.833(4) 2 ? C101 C102 1.380(6) . ? C101 C106 1.389(7) . ? C102 C103 1.387(7) . ? C103 C104 1.365(8) . ? C104 C105 1.385(8) . ? C105 C106 1.381(8) . ? C107 C108 1.395(8) . ? C107 C112 1.398(7) . ? C108 C109 1.378(8) . ? C109 C110 1.380(9) . ? C110 C111 1.371(9) . ? C111 C112 1.381(8) . ? 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 178.40(16) . . ? C107 P1 C101 105.7(2) . . ? C107 P1 C3 104.9(2) . . ? C101 P1 C3 107.05(15) . . ? C107 P1 Au1 115.94(16) . . ? C101 P1 Au1 111.66(15) . . ? C3 P1 Au1 110.94(14) . . ? N1 C1 Au1 178.3(5) . . ? P1 C3 P1 110.0(3) 2 . ? C102 C101 C106 118.8(5) . . ? C102 C101 P1 123.8(4) . . ? C106 C101 P1 117.3(4) . . ? C101 C102 C103 120.0(5) . . ? C104 C103 C102 120.9(5) . . ? C103 C104 C105 119.8(5) . . ? C106 C105 C104 119.5(5) . . ? C105 C106 C101 121.0(5) . . ? C108 C107 C112 118.2(4) . . ? C108 C107 P1 122.2(4) . . ? C112 C107 P1 119.6(4) . . ? C109 C108 C107 120.9(5) . . ? C108 C109 C110 119.8(6) . . ? C111 C110 C109 120.6(5) . . ? C110 C111 C112 119.9(6) . . ? C111 C112 C107 120.7(6) . . ? _diffrn_measured_fraction_theta_max 0.996 _diffrn_reflns_theta_full 30.03 _diffrn_measured_fraction_theta_full 0.996 _refine_diff_density_max 1.883 _refine_diff_density_min -2.469 _refine_diff_density_rms 0.229 data_00093mc _database_code_CSD 164208 _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common complex3b _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C28 H24 Au2 N2 P2' _chemical_formula_weight 844.36 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' _symmetry_cell_setting ? _symmetry_space_group_name_H-M ? loop_ _symmetry_equiv_pos_as_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' _cell_length_a 12.5970(10) _cell_length_b 11.4020(9) _cell_length_c 19.2580(14) _cell_angle_alpha 90.00 _cell_angle_beta 108.34(6) _cell_angle_gamma 90.00 _cell_volume 2625.5(4) _cell_formula_units_Z 4 _cell_measurement_temperature 298(2) _cell_measurement_reflns_used ? _cell_measurement_theta_min ? _cell_measurement_theta_max ? _exptl_crystal_description ? _exptl_crystal_colour ? _exptl_crystal_size_max 0.34 _exptl_crystal_size_mid 0.22 _exptl_crystal_size_min 0.04 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 2.136 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1576 _exptl_absorpt_coefficient_mu 11.304 _exptl_absorpt_correction_type ? _exptl_absorpt_correction_T_min 0.1138 _exptl_absorpt_correction_T_max 0.6606 _exptl_absorpt_process_details ? _exptl_special_details ; ? ; _diffrn_ambient_temperature 298(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type ? _diffrn_measurement_method ? _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 7933 _diffrn_reflns_av_R_equivalents 0.0342 _diffrn_reflns_av_sigmaI/netI 0.0440 _diffrn_reflns_limit_h_min -14 _diffrn_reflns_limit_h_max 14 _diffrn_reflns_limit_k_min -12 _diffrn_reflns_limit_k_max 13 _diffrn_reflns_limit_l_min -22 _diffrn_reflns_limit_l_max 22 _diffrn_reflns_theta_min 2.86 _diffrn_reflns_theta_max 24.99 _reflns_number_total 4262 _reflns_number_gt 3381 _reflns_threshold_expression >2sigma(I) _computing_data_collection ? _computing_cell_refinement ? _computing_data_reduction ? _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics ? _computing_publication_material ? _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.1084P)^2^+19.1382P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment mixed _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 4262 _refine_ls_number_parameters 259 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0811 _refine_ls_R_factor_gt 0.0641 _refine_ls_wR_factor_ref 0.1903 _refine_ls_wR_factor_gt 0.1676 _refine_ls_goodness_of_fit_ref 1.114 _refine_ls_restrained_S_all 1.114 _refine_ls_shift/su_max 0.001 _refine_ls_shift/su_mean 0.000 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_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Au1 Au 0.44568(5) 0.87301(5) 0.10485(3) 0.0590(2) Uani 1 1 d . . . Au2 Au 0.21934(5) 1.01775(5) 0.06827(3) 0.0635(2) Uani 1 1 d . . . P1 P 0.5639(3) 1.0284(3) 0.1427(2) 0.0549(9) Uani 1 1 d . . . P2 P 0.1601(3) 1.0593(3) -0.0539(2) 0.0573(9) Uani 1 1 d . . . N2 N 0.2830(12) 0.9631(13) 0.2354(10) 0.083(4) Uani 1 1 d . . . N1 N 0.3105(17) 0.6461(14) 0.0406(10) 0.103(6) Uani 1 1 d . . . C1 C 0.3555(14) 0.7317(15) 0.0642(9) 0.074(4) Uani 1 1 d . . . C2 C 0.2599(15) 0.9826(15) 0.1740(10) 0.067(4) Uani 1 1 d . . . C3 C 0.6601(12) 1.0379(13) 0.0893(9) 0.061(4) Uani 1 1 d . . . H3A H 0.6179 1.0531 0.0386 0.074 Uiso 1 1 calc R . . H3B H 0.7107 1.1033 0.1070 0.074 Uiso 1 1 calc R . . C4 C 0.2713(13) 1.0749(13) -0.0940(9) 0.061(4) Uani 1 1 d . . . H4A H 0.2393 1.0971 -0.1450 0.073 Uiso 1 1 calc R . . H4B H 0.3209 1.1376 -0.0691 0.073 Uiso 1 1 calc R . . C101 C 0.6544(9) 1.0166(9) 0.2362(4) 0.063(4) Uani 1 1 d G . . C102 C 0.6455(10) 0.9204(8) 0.2784(6) 0.084(5) Uani 1 1 d G . . H102 H 0.5905 0.8642 0.2593 0.101 Uiso 1 1 calc R . . C103 C 0.7186(13) 0.9083(10) 0.3490(6) 0.100(7) Uani 1 1 d G . . H103 H 0.7127 0.8439 0.3772 0.120 Uiso 1 1 calc R . . C104 C 0.8007(11) 0.9923(13) 0.3776(5) 0.108(7) Uani 1 1 d G . . H104 H 0.8497 0.9842 0.4248 0.129 Uiso 1 1 calc R . . C105 C 0.8097(9) 1.0885(12) 0.3354(7) 0.092(6) Uani 1 1 d G . . H105 H 0.8646 1.1448 0.3545 0.110 Uiso 1 1 calc R . . C106 C 0.7365(10) 1.1007(9) 0.2647(6) 0.083(5) Uani 1 1 d G . . H106 H 0.7424 1.1650 0.2365 0.100 Uiso 1 1 calc R . . C107 C 0.4996(8) 1.1709(7) 0.1371(5) 0.059(3) Uani 1 1 d G . . C108 C 0.4936(10) 1.2473(9) 0.0797(6) 0.076(5) Uani 1 1 d G . . H108 H 0.5294 1.2288 0.0456 0.091 Uiso 1 1 calc R . . C109 C 0.4340(11) 1.3516(9) 0.0733(7) 0.093(6) Uani 1 1 d G . . H109 H 0.4299 1.4027 0.0349 0.112 Uiso 1 1 calc R . . C110 C 0.3805(10) 1.3793(8) 0.1242(8) 0.095(7) Uani 1 1 d G . . H110 H 0.3406 1.4491 0.1199 0.114 Uiso 1 1 calc R . . C111 C 0.3865(10) 1.3029(10) 0.1815(7) 0.093(6) Uani 1 1 d G . . H111 H 0.3507 1.3215 0.2156 0.111 Uiso 1 1 calc R . . C112 C 0.4461(10) 1.1987(9) 0.1880(5) 0.078(5) Uani 1 1 d G . . H112 H 0.4502 1.1476 0.2264 0.094 Uiso 1 1 calc R . . C201 C 0.0867(8) 1.1976(7) -0.0721(6) 0.059(3) Uani 1 1 d G . . C202 C 0.1431(8) 1.2976(9) -0.0387(6) 0.077(5) Uani 1 1 d G . . H202 H 0.2170 1.2922 -0.0087 0.092 Uiso 1 1 calc R . . C203 C 0.0893(12) 1.4056(7) -0.0502(8) 0.113(8) Uani 1 1 d G . . H203 H 0.1270 1.4725 -0.0278 0.136 Uiso 1 1 calc R . . C204 C -0.0211(12) 1.4136(8) -0.0951(8) 0.104(7) Uani 1 1 d G . . H204 H -0.0572 1.4859 -0.1027 0.125 Uiso 1 1 calc R . . C205 C -0.0776(8) 1.3136(10) -0.1285(7) 0.089(6) Uani 1 1 d G . . H205 H -0.1514 1.3189 -0.1585 0.107 Uiso 1 1 calc R . . C206 C -0.0237(8) 1.2056(8) -0.1170(6) 0.073(4) Uani 1 1 d G . . H206 H -0.0615 1.1387 -0.1393 0.087 Uiso 1 1 calc R . . C207 C 0.0700(8) 0.9495(8) -0.1097(5) 0.062(4) Uani 1 1 d G . . C208 C 0.0362(10) 0.9583(9) -0.1855(5) 0.069(4) Uani 1 1 d G . . H208 H 0.0593 1.0216 -0.2076 0.083 Uiso 1 1 calc R . . C209 C -0.0322(10) 0.8725(11) -0.2283(5) 0.092(6) Uani 1 1 d G . . H209 H -0.0548 0.8784 -0.2790 0.111 Uiso 1 1 calc R . . C210 C -0.0667(10) 0.7779(9) -0.1953(8) 0.091(6) Uani 1 1 d G . . H210 H -0.1125 0.7205 -0.2239 0.109 Uiso 1 1 calc R . . C211 C -0.0329(11) 0.7691(8) -0.1195(8) 0.106(8) Uani 1 1 d G . . H211 H -0.0560 0.7058 -0.0974 0.128 Uiso 1 1 calc R . . C212 C 0.0355(10) 0.8549(9) -0.0767(5) 0.071(4) Uani 1 1 d G . . H212 H 0.0581 0.8490 -0.0259 0.085 Uiso 1 1 calc R . . 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 0.0607(4) 0.0495(4) 0.0655(5) -0.0003(2) 0.0180(3) -0.0001(2) Au2 0.0600(4) 0.0639(4) 0.0661(5) 0.0027(3) 0.0192(3) 0.0046(3) P1 0.053(2) 0.051(2) 0.059(2) 0.0008(15) 0.0152(17) 0.0012(15) P2 0.053(2) 0.054(2) 0.066(2) -0.0011(16) 0.0210(18) -0.0022(16) N2 0.066(9) 0.075(10) 0.106(14) -0.009(8) 0.026(9) -0.021(7) N1 0.130(15) 0.068(10) 0.101(13) -0.012(9) 0.023(11) -0.023(10) C1 0.075(10) 0.067(10) 0.061(10) -0.001(7) -0.009(8) 0.003(8) C2 0.070(10) 0.075(11) 0.061(11) 0.001(7) 0.027(9) -0.007(8) C3 0.050(8) 0.061(9) 0.072(10) 0.001(7) 0.018(7) 0.001(6) C4 0.064(9) 0.050(8) 0.074(10) 0.001(7) 0.029(8) 0.000(7) C101 0.072(9) 0.054(8) 0.064(10) 0.009(6) 0.022(8) 0.010(7) C102 0.121(16) 0.064(10) 0.068(12) 0.001(8) 0.030(11) -0.007(10) C103 0.135(18) 0.095(14) 0.051(12) 0.028(9) 0.004(11) 0.026(13) C104 0.116(18) 0.102(16) 0.084(16) -0.005(12) 0.001(13) 0.022(14) C105 0.069(11) 0.111(16) 0.087(15) -0.021(12) 0.013(10) -0.009(11) C106 0.097(13) 0.088(12) 0.058(11) -0.009(8) 0.014(10) -0.026(10) C107 0.065(8) 0.045(7) 0.069(10) -0.006(6) 0.024(7) -0.005(6) C108 0.073(10) 0.063(10) 0.088(13) 0.023(8) 0.021(9) 0.003(8) C109 0.097(14) 0.064(11) 0.116(17) 0.033(11) 0.028(12) -0.005(10) C110 0.089(13) 0.056(10) 0.107(16) -0.017(10) -0.015(12) 0.019(9) C111 0.093(13) 0.077(12) 0.096(15) -0.031(11) 0.014(11) 0.027(10) C112 0.078(11) 0.066(10) 0.096(13) -0.013(9) 0.034(10) 0.018(8) C201 0.063(8) 0.051(8) 0.065(9) -0.008(6) 0.024(7) -0.013(7) C202 0.075(10) 0.058(9) 0.096(13) -0.019(8) 0.024(9) -0.003(8) C203 0.16(2) 0.060(12) 0.12(2) -0.017(11) 0.043(17) -0.022(13) C204 0.15(2) 0.063(12) 0.110(17) 0.002(11) 0.051(16) 0.033(13) C205 0.086(12) 0.077(12) 0.113(16) 0.016(11) 0.044(11) 0.029(10) C206 0.088(11) 0.052(8) 0.074(11) 0.003(7) 0.018(9) 0.008(8) C207 0.056(8) 0.048(8) 0.080(11) 0.005(7) 0.018(8) -0.001(6) C208 0.072(10) 0.057(9) 0.078(12) -0.003(7) 0.024(9) 0.001(7) C209 0.074(11) 0.093(14) 0.093(15) -0.044(11) 0.001(10) 0.000(10) C210 0.083(12) 0.062(11) 0.127(18) -0.039(11) 0.032(12) -0.011(9) C211 0.103(15) 0.045(9) 0.19(3) -0.017(12) 0.071(16) -0.019(10) C212 0.072(10) 0.055(9) 0.085(12) -0.001(7) 0.021(9) 0.008(7) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; 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 1.985(17) . ? Au1 P1 2.282(4) . ? Au1 Au2 3.1758(11) . ? Au2 C2 1.978(18) . ? Au2 P2 2.283(4) . ? P1 C101 1.808(9) . ? P1 C107 1.804(8) . ? P1 C3 1.822(15) . ? P2 C207 1.800(8) . ? P2 C201 1.805(8) . ? P2 C4 1.809(14) . ? N2 C2 1.15(2) . ? N1 C1 1.15(2) . ? C3 C4 1.54(2) 3_675 ? C4 C3 1.54(2) 3_675 ? C101 C102 1.3900 . ? C101 C106 1.3900 . ? C102 C103 1.3900 . ? C103 C104 1.3900 . ? C104 C105 1.3900 . ? C105 C106 1.3900 . ? C107 C108 1.3900 . ? C107 C112 1.3900 . ? C108 C109 1.3900 . ? C109 C110 1.3900 . ? C110 C111 1.3900 . ? C111 C112 1.3900 . ? C201 C202 1.3900 . ? C201 C206 1.3900 . ? C202 C203 1.3900 . ? C203 C204 1.3900 . ? C204 C205 1.3900 . ? C205 C206 1.3900 . ? C207 C208 1.3900 . ? C207 C212 1.3900 . ? C208 C209 1.3900 . ? C209 C210 1.3900 . ? C210 C211 1.3900 . ? C211 C212 1.3900 . ? 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 172.5(6) . . ? C1 Au1 Au2 88.4(5) . . ? P1 Au1 Au2 96.76(10) . . ? C2 Au2 P2 176.1(5) . . ? C2 Au2 Au1 75.1(5) . . ? P2 Au2 Au1 108.42(11) . . ? C101 P1 C107 104.9(5) . . ? C101 P1 C3 104.1(7) . . ? C107 P1 C3 106.1(6) . . ? C101 P1 Au1 113.8(4) . . ? C107 P1 Au1 116.4(4) . . ? C3 P1 Au1 110.5(5) . . ? C207 P2 C201 107.7(5) . . ? C207 P2 C4 104.0(7) . . ? C201 P2 C4 104.5(6) . . ? C207 P2 Au2 114.2(4) . . ? C201 P2 Au2 111.3(4) . . ? C4 P2 Au2 114.5(5) . . ? N1 C1 Au1 174.9(18) . . ? N2 C2 Au2 179.4(17) . . ? C4 C3 P1 112.2(10) 3_675 . ? C3 C4 P2 112.9(10) 3_675 . ? C102 C101 C106 120.0 . . ? C102 C101 P1 119.9(6) . . ? C106 C101 P1 120.0(6) . . ? C103 C102 C101 120.0 . . ? C102 C103 C104 120.0 . . ? C105 C104 C103 120.0 . . ? C104 C105 C106 120.0 . . ? C105 C106 C101 120.0 . . ? C108 C107 C112 120.0 . . ? C108 C107 P1 121.6(6) . . ? C112 C107 P1 118.1(6) . . ? C107 C108 C109 120.0 . . ? C110 C109 C108 120.0 . . ? C111 C110 C109 120.0 . . ? C110 C111 C112 120.0 . . ? C111 C112 C107 120.0 . . ? C202 C201 C206 120.0 . . ? C202 C201 P2 118.0(6) . . ? C206 C201 P2 121.9(6) . . ? C201 C202 C203 120.0 . . ? C204 C203 C202 120.0 . . ? C205 C204 C203 120.0 . . ? C206 C205 C204 120.0 . . ? C205 C206 C201 120.0 . . ? C208 C207 C212 120.0 . . ? C208 C207 P2 120.2(6) . . ? C212 C207 P2 119.8(6) . . ? C207 C208 C209 120.0 . . ? C210 C209 C208 120.0 . . ? C211 C210 C209 120.0 . . ? C210 C211 C212 120.0 . . ? C211 C212 C207 120.0 . . ? _diffrn_measured_fraction_theta_max 0.922 _diffrn_reflns_theta_full 24.99 _diffrn_measured_fraction_theta_full 0.922 _refine_diff_density_max 1.957 _refine_diff_density_min -3.536 _refine_diff_density_rms 0.266 data_00083mc9 _database_code_CSD 164209 _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common complex4 _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C58 H52 Au4 N4 P4' _chemical_formula_weight 1716.78 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' _symmetry_cell_setting ? _symmetry_space_group_name_H-M ? loop_ _symmetry_equiv_pos_as_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' _cell_length_a 26.8597(10) _cell_length_b 17.4247(10) _cell_length_c 28.0257(15) _cell_angle_alpha 90.00 _cell_angle_beta 96.439(4) _cell_angle_gamma 90.00 _cell_volume 13033.9(11) _cell_formula_units_Z 10 _cell_measurement_temperature 200(2) _cell_measurement_reflns_used ? _cell_measurement_theta_min ? _cell_measurement_theta_max ? _exptl_crystal_description ? _exptl_crystal_colour ? _exptl_crystal_size_max 0.26 _exptl_crystal_size_mid 0.24 _exptl_crystal_size_min 0.05 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 2.187 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 8040 _exptl_absorpt_coefficient_mu 11.387 _exptl_absorpt_correction_type ? _exptl_absorpt_correction_T_min 0.1557 _exptl_absorpt_correction_T_max 0.5998 _exptl_absorpt_process_details ? _exptl_special_details ; ? ; _diffrn_ambient_temperature 200(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type ? _diffrn_measurement_method ? _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 26176 _diffrn_reflns_av_R_equivalents 0.0976 _diffrn_reflns_av_sigmaI/netI 0.1245 _diffrn_reflns_limit_h_min -29 _diffrn_reflns_limit_h_max 29 _diffrn_reflns_limit_k_min -15 _diffrn_reflns_limit_k_max 17 _diffrn_reflns_limit_l_min -28 _diffrn_reflns_limit_l_max 28 _diffrn_reflns_theta_min 2.54 _diffrn_reflns_theta_max 22.96 _reflns_number_total 15165 _reflns_number_gt 8897 _reflns_threshold_expression >2sigma(I) _computing_data_collection ? _computing_cell_refinement ? _computing_data_reduction ? _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics ? _computing_publication_material ? _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.1539P)^2^+1829.8628P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment mixed _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 15165 _refine_ls_number_parameters 499 _refine_ls_number_restraints 28 _refine_ls_R_factor_all 0.1973 _refine_ls_R_factor_gt 0.1357 _refine_ls_wR_factor_ref 0.4081 _refine_ls_wR_factor_gt 0.3699 _refine_ls_goodness_of_fit_ref 1.053 _refine_ls_restrained_S_all 1.052 _refine_ls_shift/su_max 0.069 _refine_ls_shift/su_mean 0.001 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_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Au1 Au 0.44679(7) 0.04549(10) 0.24238(7) 0.0562(6) Uani 1 1 d . . . Au2 Au 0.54731(7) 0.35819(10) 0.26181(7) 0.0555(6) Uani 1 1 d . . . Au3 Au 0.29673(7) 0.22254(11) 0.31580(7) 0.0551(5) Uani 1 1 d . . . Au4 Au 0.69148(7) 0.17008(11) 0.18702(7) 0.0603(6) Uani 1 1 d . . . Au5 Au 0.49025(9) 0.20782(13) 0.25062(9) 0.0818(8) Uani 1 1 d . . . Au6 Au 0.65197(11) -0.21517(17) -0.00177(11) 0.1119(10) Uani 1 1 d . . . Au7 Au 0.66554(12) -0.38745(16) 0.02639(10) 0.1004(9) Uani 1 1 d . . . Au8 Au 0.41572(13) 0.1958(2) 0.58618(14) 0.1300(12) Uani 1 1 d . . . P9 P 0.2625(5) 0.2511(7) 0.2394(5) 0.054(3) Uani 1 1 d . . . P10 P 0.4067(5) 0.0694(7) 0.1658(4) 0.053(3) Uani 1 1 d . . . P11 P 0.6594(5) 0.2046(7) 0.1106(5) 0.053(3) Uani 1 1 d . . . P12 P 0.5826(5) 0.3253(7) 0.3382(5) 0.054(3) Uani 1 1 d . . . P13 P 0.4800(4) 0.0148(7) 0.3197(5) 0.056(3) Uani 1 1 d . . . P14 P 0.3321(4) 0.1903(6) 0.3913(4) 0.048(3) Uani 1 1 d . . . P15 P 0.5172(5) 0.3932(6) 0.1849(5) 0.054(3) Uani 1 1 d . . . P16 P 0.7233(5) 0.1397(8) 0.2648(5) 0.063(4) Uani 1 1 d . . . N51 N 0.5775(19) 0.126(3) 0.2034(19) 0.106(17) Uiso 1 1 d D . . N52 N 0.3999(15) 0.284(3) 0.2975(15) 0.072(12) Uiso 1 1 d D . . N61 N 0.574(3) -0.198(5) 0.064(3) 0.16(3) Uiso 1 1 d D . . N62 N 0.7311(19) -0.217(3) -0.0658(19) 0.099(16) Uiso 1 1 d D . . N71 N 0.773(2) -0.373(3) 0.071(2) 0.112(18) Uiso 1 1 d D . . N72 N 0.551(5) -0.364(8) -0.004(5) 0.29(6) Uiso 1 1 d D . . N81 N 0.4583(18) 0.090(3) 0.5066(18) 0.095(15) Uiso 1 1 d D . . N82 N 0.364(4) 0.293(6) 0.665(3) 0.22(4) Uiso 1 1 d D . . C1 C 0.3084(17) 0.241(2) 0.1949(16) 0.052(12) Uani 1 1 d . . . C2 C 0.3382(16) 0.156(2) 0.1970(18) 0.054(12) Uani 1 1 d . . . C3 C 0.3728(15) 0.159(3) 0.1643(15) 0.048(11) Uiso 1 1 d . . . C4 C 0.6112(19) 0.228(3) 0.3367(15) 0.060(13) Uani 1 1 d . . . C5 C 0.6496(19) 0.224(3) 0.302(2) 0.083(17) Uani 1 1 d . . . C6 C 0.6739(16) 0.143(3) 0.3051(17) 0.057(13) Uani 1 1 d . . . C7 C 0.5928(16) 0.238(3) 0.1064(18) 0.066(14) Uani 1 1 d . . . C8 C 0.5849(13) 0.295(2) 0.1416(15) 0.039(10) Uani 1 1 d . . . C9 C 0.5291(16) 0.319(3) 0.1377(16) 0.055(12) Uiso 1 1 d . . . C14 C 0.3971(17) 0.177(2) 0.3927(15) 0.055(12) Uani 1 1 d . . . C15 C 0.4117(19) 0.105(3) 0.3558(15) 0.063(14) Uani 1 1 d . . . C16 C 0.4666(16) 0.091(3) 0.3611(17) 0.072(16) Uani 1 1 d . . . C51 C 0.5496(18) 0.156(3) 0.2218(19) 0.071(14) Uiso 1 1 d D . . C52 C 0.4318(17) 0.263(3) 0.2806(17) 0.066(13) Uiso 1 1 d D . . C61 C 0.603(2) -0.198(4) 0.040(2) 0.098(19) Uiso 1 1 d D . . C62 C 0.703(2) -0.221(4) -0.041(2) 0.086(17) Uiso 1 1 d D . . C71 C 0.734(2) -0.381(4) 0.059(2) 0.099(19) Uiso 1 1 d D . . C72 C 0.590(5) -0.382(8) 0.002(5) 0.22(6) Uiso 1 1 d D . . C81 C 0.440(3) 0.135(4) 0.525(3) 0.14(3) Uiso 1 1 d D . . C82 C 0.387(3) 0.270(5) 0.639(3) 0.12(2) Uiso 1 1 d D . . C101 C 0.3286(12) 0.2701(15) 0.4331(11) 0.058(12) Uiso 1 1 d G . . C102 C 0.3404(12) 0.3433(18) 0.4182(9) 0.058(12) Uiso 1 1 d G . . C103 C 0.3403(13) 0.4048(14) 0.4498(12) 0.078(15) Uiso 1 1 d G . . C104 C 0.3284(13) 0.3931(17) 0.4962(11) 0.069(14) Uiso 1 1 d G . . C105 C 0.3166(13) 0.320(2) 0.5111(9) 0.090(18) Uiso 1 1 d G . . C106 C 0.3167(13) 0.2583(15) 0.4795(12) 0.080(16) Uiso 1 1 d G . . C107 C 0.3314(8) 0.048(2) 0.4412(13) 0.082(16) Uiso 1 1 d G . . C108 C 0.3037(10) 0.1057(16) 0.4161(11) 0.049(11) Uiso 1 1 d G . . C109 C 0.2523(10) 0.0972(17) 0.4046(12) 0.064(13) Uiso 1 1 d G . . C110 C 0.2286(8) 0.031(2) 0.4183(13) 0.087(17) Uiso 1 1 d G . . C111 C 0.2562(12) -0.0263(16) 0.4434(13) 0.062(13) Uiso 1 1 d G . . C112 C 0.3076(12) -0.0177(18) 0.4549(13) 0.11(2) Uiso 1 1 d G . . C201 C 0.6943(11) 0.2783(17) 0.0861(12) 0.062(13) Uiso 1 1 d G . . C202 C 0.7458(11) 0.2799(18) 0.0991(12) 0.076(15) Uiso 1 1 d G . . C203 C 0.7745(8) 0.339(2) 0.0826(13) 0.085(17) Uiso 1 1 d G . . C204 C 0.7516(12) 0.3957(18) 0.0531(13) 0.073(15) Uiso 1 1 d G . . C205 C 0.7001(12) 0.3940(18) 0.0402(13) 0.090(17) Uiso 1 1 d G . . C206 C 0.6715(9) 0.335(2) 0.0567(13) 0.076(15) Uiso 1 1 d G . . C207 C 0.6577(13) 0.1268(18) 0.0686(13) 0.058(12) Uiso 1 1 d G . . C208 C 0.6505(16) 0.138(2) 0.0192(14) 0.10(2) Uiso 1 1 d G . . C209 C 0.6421(18) 0.075(3) -0.0114(10) 0.15(3) Uiso 1 1 d G . . C210 C 0.6408(17) 0.002(2) 0.0074(16) 0.12(2) Uiso 1 1 d G . . C211 C 0.6480(16) -0.0095(17) 0.0569(17) 0.10(2) Uiso 1 1 d G . . C212 C 0.6564(14) 0.053(2) 0.0874(11) 0.084(16) Uiso 1 1 d G . . C301 C 0.4479(7) 0.4043(18) 0.1757(10) 0.055(12) Uiso 1 1 d G . . C302 C 0.4257(9) 0.4352(18) 0.2138(8) 0.055(12) Uiso 1 1 d G . . C303 C 0.3740(9) 0.4440(18) 0.2104(9) 0.051(11) Uiso 1 1 d G . . C304 C 0.3444(7) 0.422(2) 0.1687(11) 0.068(14) Uiso 1 1 d G . . C305 C 0.3666(10) 0.391(2) 0.1305(9) 0.083(16) Uiso 1 1 d G . . C306 C 0.4183(10) 0.3823(19) 0.1340(9) 0.057(12) Uiso 1 1 d G . . C307 C 0.5411(12) 0.4816(17) 0.1640(13) 0.068(14) Uiso 1 1 d G . . C308 C 0.5815(13) 0.515(2) 0.1916(10) 0.076(15) Uiso 1 1 d G . . C309 C 0.6014(12) 0.584(2) 0.1769(13) 0.090(18) Uiso 1 1 d G . . C310 C 0.5809(15) 0.6188(18) 0.1347(15) 0.091(18) Uiso 1 1 d G . . C311 C 0.5404(15) 0.585(2) 0.1071(11) 0.11(2) Uiso 1 1 d G . . C312 C 0.5205(11) 0.517(2) 0.1217(12) 0.079(16) Uiso 1 1 d G . . C401 C 0.7725(11) 0.205(2) 0.2884(12) 0.061(13) Uiso 1 1 d G . . C402 C 0.7778(12) 0.228(2) 0.3362(11) 0.089(17) Uiso 1 1 d G . . C403 C 0.8175(14) 0.276(2) 0.3536(10) 0.077(15) Uiso 1 1 d G . . C404 C 0.8519(12) 0.300(2) 0.3232(14) 0.10(2) Uiso 1 1 d G . . C405 C 0.8466(13) 0.277(2) 0.2754(13) 0.087(17) Uiso 1 1 d G . . C406 C 0.8069(14) 0.230(2) 0.2580(10) 0.095(18) Uiso 1 1 d G . . C407 C 0.7509(13) 0.0449(16) 0.2746(13) 0.066(13) Uiso 1 1 d G . . C408 C 0.7750(13) 0.0186(19) 0.3180(11) 0.073(15) Uiso 1 1 d G . . C409 C 0.7916(13) -0.057(2) 0.3222(11) 0.082(16) Uiso 1 1 d G . . C410 C 0.7840(14) -0.1062(16) 0.2830(15) 0.096(19) Uiso 1 1 d G . . C411 C 0.7599(15) -0.080(2) 0.2396(12) 0.098(19) Uiso 1 1 d G . . C412 C 0.7433(14) -0.004(2) 0.2354(10) 0.094(18) Uiso 1 1 d G . . C501 C 0.2123(11) 0.1882(19) 0.2166(12) 0.069(14) Uiso 1 1 d G . . C502 C 0.1781(14) 0.170(2) 0.2485(10) 0.078(15) Uiso 1 1 d G . . C503 C 0.1381(13) 0.121(2) 0.2341(14) 0.11(2) Uiso 1 1 d G . . C504 C 0.1324(13) 0.091(2) 0.1878(15) 0.11(2) Uiso 1 1 d G . . C505 C 0.1666(14) 0.110(2) 0.1559(11) 0.088(17) Uiso 1 1 d G . . C506 C 0.2066(12) 0.158(2) 0.1703(11) 0.059(12) Uiso 1 1 d G . . C507 C 0.2394(11) 0.3478(14) 0.2281(11) 0.054(12) Uiso 1 1 d G . . C508 C 0.2073(11) 0.3683(17) 0.1877(10) 0.067(14) Uiso 1 1 d G . . C509 C 0.1925(11) 0.4443(19) 0.1809(10) 0.084(16) Uiso 1 1 d G . . C510 C 0.2097(12) 0.4997(14) 0.2144(12) 0.063(13) Uiso 1 1 d G . . C511 C 0.2417(12) 0.4792(17) 0.2548(11) 0.081(16) Uiso 1 1 d G . . C512 C 0.2566(11) 0.4032(19) 0.2616(10) 0.076(15) Uiso 1 1 d G . . C601 C 0.3618(11) -0.0048(17) 0.1480(12) 0.070(14) Uiso 1 1 d G . . C602 C 0.3177(13) 0.0139(16) 0.1195(13) 0.074(15) Uiso 1 1 d G . . C603 C 0.2818(11) -0.042(2) 0.1071(13) 0.10(2) Uiso 1 1 d G . . C604 C 0.2901(12) -0.117(2) 0.1232(14) 0.100(19) Uiso 1 1 d G . . C605 C 0.3341(13) -0.1359(15) 0.1516(13) 0.067(14) Uiso 1 1 d G . . C606 C 0.3700(10) -0.0797(19) 0.1640(11) 0.069(14) Uiso 1 1 d G . . C607 C 0.4474(13) 0.071(2) 0.1191(12) 0.064(13) Uiso 1 1 d G . . C608 C 0.4777(16) 0.007(2) 0.1149(14) 0.099(19) Uiso 1 1 d G . . C609 C 0.5101(15) 0.005(2) 0.0796(17) 0.14(3) Uiso 1 1 d G . . C610 C 0.5122(14) 0.067(3) 0.0484(14) 0.097(19) Uiso 1 1 d G . . C611 C 0.4819(16) 0.131(2) 0.0526(13) 0.100(19) Uiso 1 1 d G . . C612 C 0.4495(14) 0.1328(19) 0.0879(15) 0.10(2) Uiso 1 1 d G . . C701 C 0.4538(12) -0.0730(16) 0.3411(12) 0.057(12) Uiso 1 1 d G . . C702 C 0.4450(12) -0.0837(17) 0.3886(10) 0.069(14) Uiso 1 1 d G . . C703 C 0.4262(13) -0.153(2) 0.4029(9) 0.073(15) Uiso 1 1 d G . . C704 C 0.4164(13) -0.2123(16) 0.3697(13) 0.080(16) Uiso 1 1 d G . . C705 C 0.4252(14) -0.2015(18) 0.3222(12) 0.089(17) Uiso 1 1 d G . . C706 C 0.4440(14) -0.132(2) 0.3079(9) 0.094(18) Uiso 1 1 d G . . C801 C 0.5387(10) 0.3232(17) 0.3821(9) 0.044(10) Uiso 1 1 d G . . C802 C 0.5408(10) 0.2697(15) 0.4191(11) 0.060(12) Uiso 1 1 d G . . C803 C 0.5061(12) 0.2726(17) 0.4523(10) 0.073(15) Uiso 1 1 d G . . C804 C 0.4692(11) 0.329(2) 0.4485(10) 0.073(15) Uiso 1 1 d G . . C805 C 0.4671(10) 0.3825(17) 0.4115(12) 0.068(14) Uiso 1 1 d G . . C806 C 0.5019(11) 0.3796(16) 0.3783(10) 0.067(14) Uiso 1 1 d G . . C807 C 0.5466(9) 0.001(2) 0.3244(12) 0.067(14) Uiso 1 1 d G . . C808 C 0.5750(12) 0.008(2) 0.3688(10) 0.088(17) Uiso 1 1 d G . . C809 C 0.6253(12) -0.012(2) 0.3741(10) 0.075(15) Uiso 1 1 d G . . C810 C 0.6473(9) -0.040(2) 0.3351(13) 0.081(16) Uiso 1 1 d G . . C811 C 0.6190(12) -0.048(2) 0.2907(11) 0.089(17) Uiso 1 1 d G . . C812 C 0.5686(12) -0.028(2) 0.2854(10) 0.077(15) Uiso 1 1 d G . . C901 C 0.6348(11) 0.3917(19) 0.3614(12) 0.065(13) Uiso 1 1 d G . . C902 C 0.6352(13) 0.467(2) 0.3444(12) 0.074(15) Uiso 1 1 d G . . C903 C 0.6711(16) 0.5183(17) 0.3644(15) 0.11(2) Uiso 1 1 d G . . C904 C 0.7066(14) 0.495(2) 0.4014(16) 0.11(2) Uiso 1 1 d G . . C905 C 0.7063(13) 0.420(3) 0.4185(13) 0.13(3) Uiso 1 1 d G . . C906 C 0.6704(14) 0.3685(18) 0.3984(13) 0.073(14) Uiso 1 1 d G . . 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 0.0655(12) 0.0391(11) 0.0632(13) -0.0010(9) 0.0030(9) 0.0014(9) Au2 0.0652(12) 0.0393(11) 0.0613(13) 0.0025(9) 0.0041(9) 0.0010(9) Au3 0.0676(12) 0.0408(11) 0.0553(12) 0.0025(9) 0.0000(9) 0.0034(9) Au4 0.0699(12) 0.0475(12) 0.0634(13) 0.0067(10) 0.0067(9) 0.0071(9) Au5 0.1004(17) 0.0581(14) 0.0823(16) 0.0155(12) -0.0099(12) -0.0293(12) Au6 0.121(2) 0.090(2) 0.116(2) 0.0325(17) -0.0218(17) -0.0018(16) Au7 0.144(2) 0.0797(18) 0.0796(18) -0.0031(14) 0.0231(16) -0.0221(16) Au8 0.124(2) 0.113(3) 0.154(3) 0.027(2) 0.020(2) -0.0125(19) P9 0.068(8) 0.033(7) 0.059(8) -0.001(6) -0.003(6) 0.002(6) P10 0.065(8) 0.033(7) 0.060(8) -0.009(6) 0.004(6) -0.001(6) P11 0.065(8) 0.036(7) 0.060(8) -0.002(6) 0.013(6) 0.007(6) P12 0.069(8) 0.036(7) 0.057(8) -0.002(6) 0.004(6) -0.001(6) P13 0.059(7) 0.045(8) 0.063(8) -0.002(6) 0.001(6) 0.002(6) P14 0.070(8) 0.026(6) 0.049(7) 0.012(5) 0.003(6) 0.002(5) P15 0.079(8) 0.024(6) 0.062(8) 0.004(6) 0.015(6) 0.001(6) P16 0.072(8) 0.047(8) 0.071(9) -0.001(7) 0.005(7) 0.012(6) C1 0.07(3) 0.03(3) 0.05(3) -0.02(2) 0.01(2) -0.01(2) C2 0.06(3) 0.01(2) 0.09(4) 0.03(2) 0.00(2) 0.004(19) C4 0.11(4) 0.04(3) 0.03(3) 0.00(2) 0.01(2) 0.01(3) C5 0.07(3) 0.06(4) 0.12(5) -0.01(3) 0.01(3) 0.03(3) C6 0.06(3) 0.04(3) 0.07(3) 0.04(2) 0.04(2) 0.03(2) C7 0.05(3) 0.07(4) 0.08(4) -0.02(3) -0.01(2) -0.01(2) C8 0.04(2) 0.02(2) 0.06(3) 0.00(2) 0.000(19) -0.015(17) C14 0.09(3) 0.03(3) 0.05(3) -0.02(2) 0.01(2) -0.02(2) C15 0.10(4) 0.06(3) 0.03(3) -0.02(2) -0.01(2) 0.00(3) C16 0.04(3) 0.11(5) 0.07(3) -0.01(3) 0.01(2) 0.03(3) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; 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 P13 2.311(13) . ? Au1 P10 2.328(13) . ? Au1 Au5 3.059(3) . ? Au2 P15 2.297(13) . ? Au2 P12 2.315(13) . ? Au2 Au5 3.034(3) . ? Au3 P9 2.287(13) . ? Au3 P14 2.291(12) . ? Au4 P11 2.297(13) . ? Au4 P16 2.312(14) . ? Au5 C51 2.07(5) . ? Au5 C52 2.10(4) . ? Au6 C62 1.84(5) . ? Au6 C61 1.88(6) . ? Au6 Au7 3.115(4) . ? Au7 C71 1.96(6) . ? Au7 C72 2.07(13) . ? Au8 C81 2.17(6) . ? Au8 C82 2.17(8) . ? P9 C501 1.80(3) . ? P9 C507 1.81(3) . ? P9 C1 1.86(4) . ? P10 C607 1.80(3) . ? P10 C3 1.80(4) . ? P10 C601 1.80(3) . ? P11 C201 1.77(3) . ? P11 C207 1.79(3) . ? P11 C7 1.87(5) . ? P12 C801 1.80(2) . ? P12 C4 1.86(5) . ? P12 C901 1.88(3) . ? P13 C807 1.80(3) . ? P13 C701 1.81(3) . ? P13 C16 1.83(5) . ? P14 C14 1.76(5) . ? P14 C101 1.83(3) . ? P14 C108 1.83(3) . ? P15 C307 1.79(3) . ? P15 C301 1.86(2) . ? P15 C9 1.90(5) . ? P16 C401 1.82(3) . ? P16 C407 1.82(3) . ? P16 C6 1.84(4) . ? N51 C51 1.09(3) . ? N52 C52 1.09(3) . ? N61 C61 1.09(3) . ? N62 C62 1.09(3) . ? N71 C71 1.08(3) . ? N72 C72 1.09(3) . ? N81 C81 1.09(3) . ? N82 C82 1.09(3) . ? C1 C2 1.68(6) . ? C2 C3 1.38(6) . ? C4 C5 1.50(7) . ? C5 C6 1.55(6) . ? C7 C8 1.43(6) . ? C8 C9 1.55(6) . ? C14 C15 1.69(6) . ? C15 C16 1.48(6) . ? C101 C102 1.3900 . ? C101 C106 1.3900 . ? C102 C103 1.3900 . ? C103 C104 1.3900 . ? C104 C105 1.3900 . ? C105 C106 1.3900 . ? C107 C108 1.3900 . ? C107 C112 1.3900 . ? C108 C109 1.3900 . ? C109 C110 1.3900 . ? C110 C111 1.3900 . ? C111 C112 1.3900 . ? C201 C202 1.3900 . ? C201 C206 1.3900 . ? C202 C203 1.3900 . ? C203 C204 1.3900 . ? C204 C205 1.3900 . ? C205 C206 1.3900 . ? C207 C208 1.3900 . ? C207 C212 1.3900 . ? C208 C209 1.3900 . ? C209 C210 1.3900 . ? C210 C211 1.3900 . ? C211 C212 1.3900 . ? C301 C302 1.3900 . ? C301 C306 1.3900 . ? C302 C303 1.3900 . ? C303 C304 1.3900 . ? C304 C305 1.3900 . ? C305 C306 1.3900 . ? C307 C308 1.3900 . ? C307 C312 1.3900 . ? C308 C309 1.3900 . ? C309 C310 1.3900 . ? C310 C311 1.3900 . ? C311 C312 1.3900 . ? C401 C402 1.3900 . ? C401 C406 1.3900 . ? C402 C403 1.3900 . ? C403 C404 1.3900 . ? C404 C405 1.3900 . ? C405 C406 1.3900 . ? C407 C408 1.3900 . ? C407 C412 1.3900 . ? C408 C409 1.3900 . ? C409 C410 1.3900 . ? C410 C411 1.3900 . ? C411 C412 1.3900 . ? C501 C502 1.3900 . ? C501 C506 1.3900 . ? C502 C503 1.3900 . ? C503 C504 1.3900 . ? C504 C505 1.3900 . ? C505 C506 1.3900 . ? C507 C508 1.3900 . ? C507 C512 1.3900 . ? C508 C509 1.3900 . ? C509 C510 1.3900 . ? C510 C511 1.3900 . ? C511 C512 1.3900 . ? C601 C602 1.3900 . ? C601 C606 1.3900 . ? C602 C603 1.3900 . ? C603 C604 1.3900 . ? C604 C605 1.3900 . ? C605 C606 1.3900 . ? C607 C608 1.3900 . ? C607 C612 1.3900 . ? C608 C609 1.3900 . ? C609 C610 1.3900 . ? C610 C611 1.3900 . ? C611 C612 1.3900 . ? C701 C702 1.3900 . ? C701 C706 1.3900 . ? C702 C703 1.3900 . ? C703 C704 1.3900 . ? C704 C705 1.3900 . ? C705 C706 1.3900 . ? C801 C802 1.3900 . ? C801 C806 1.3900 . ? C802 C803 1.3900 . ? C803 C804 1.3900 . ? C804 C805 1.3900 . ? C805 C806 1.3900 . ? C807 C808 1.3900 . ? C807 C812 1.3900 . ? C808 C809 1.3900 . ? C809 C810 1.3900 . ? C810 C811 1.3900 . ? C811 C812 1.3900 . ? C901 C902 1.3900 . ? C901 C906 1.3900 . ? C902 C903 1.3900 . ? C903 C904 1.3900 . ? C904 C905 1.3900 . ? C905 C906 1.3900 . ? 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 P13 Au1 P10 174.6(4) . . ? P13 Au1 Au5 92.2(3) . . ? P10 Au1 Au5 92.1(3) . . ? P15 Au2 P12 176.4(4) . . ? P15 Au2 Au5 90.7(3) . . ? P12 Au2 Au5 91.8(3) . . ? P9 Au3 P14 178.1(4) . . ? P11 Au4 P16 178.0(5) . . ? C51 Au5 C52 178(2) . . ? C51 Au5 Au2 90.8(15) . . ? C52 Au5 Au2 87.3(14) . . ? C51 Au5 Au1 82.6(15) . . ? C52 Au5 Au1 99.2(14) . . ? Au2 Au5 Au1 172.09(11) . . ? C62 Au6 C61 174(3) . . ? C62 Au6 Au7 91.2(19) . . ? C61 Au6 Au7 94(2) . . ? C71 Au7 C72 170(4) . . ? C71 Au7 Au6 98(2) . . ? C72 Au7 Au6 78(4) . . ? C81 Au8 C82 171(3) . . ? C501 P9 C507 106.0(16) . . ? C501 P9 C1 103.3(18) . . ? C507 P9 C1 102.2(18) . . ? C501 P9 Au3 114.0(13) . . ? C507 P9 Au3 117.4(12) . . ? C1 P9 Au3 112.4(15) . . ? C607 P10 C3 108(2) . . ? C607 P10 C601 104.6(18) . . ? C3 P10 C601 107.0(18) . . ? C607 P10 Au1 114.7(13) . . ? C3 P10 Au1 110.9(15) . . ? C601 P10 Au1 110.7(12) . . ? C201 P11 C207 105.6(18) . . ? C201 P11 C7 107(2) . . ? C207 P11 C7 103.8(19) . . ? C201 P11 Au4 113.0(12) . . ? C207 P11 Au4 113.2(13) . . ? C7 P11 Au4 113.3(17) . . ? C801 P12 C4 107.6(18) . . ? C801 P12 C901 107.4(16) . . ? C4 P12 C901 106(2) . . ? C801 P12 Au2 114.0(11) . . ? C4 P12 Au2 109.4(15) . . ? C901 P12 Au2 112.3(12) . . ? C807 P13 C701 106.2(17) . . ? C807 P13 C16 108.7(19) . . ? C701 P13 C16 107(2) . . ? C807 P13 Au1 112.2(13) . . ? C701 P13 Au1 112.5(12) . . ? C16 P13 Au1 110.1(17) . . ? C14 P14 C101 102.2(17) . . ? C14 P14 C108 109.8(18) . . ? C101 P14 C108 108.4(15) . . ? C14 P14 Au3 111.2(15) . . ? C101 P14 Au3 111.1(11) . . ? C108 P14 Au3 113.6(11) . . ? C307 P15 C301 104.7(16) . . ? C307 P15 C9 105.1(19) . . ? C301 P15 C9 102.5(17) . . ? C307 P15 Au2 115.8(13) . . ? C301 P15 Au2 113.6(11) . . ? C9 P15 Au2 113.8(15) . . ? C401 P16 C407 104.4(18) . . ? C401 P16 C6 108(2) . . ? C407 P16 C6 104.3(18) . . ? C401 P16 Au4 112.1(13) . . ? C407 P16 Au4 116.8(13) . . ? C6 P16 Au4 110.9(15) . . ? C2 C1 P9 114(3) . . ? C3 C2 C1 108(3) . . ? C2 C3 P10 109(3) . . ? C5 C4 P12 112(3) . . ? C4 C5 C6 109(4) . . ? C5 C6 P16 109(3) . . ? C8 C7 P11 113(3) . . ? C7 C8 C9 111(3) . . ? C8 C9 P15 112(3) . . ? C15 C14 P14 113(3) . . ? C16 C15 C14 111(4) . . ? C15 C16 P13 109(3) . . ? N51 C51 Au5 173(5) . . ? N52 C52 Au5 172(5) . . ? N61 C61 Au6 171(8) . . ? N62 C62 Au6 172(6) . . ? N71 C71 Au7 170(7) . . ? N72 C72 Au7 163(10) . . ? N81 C81 Au8 157(8) . . ? N82 C82 Au8 162(9) . . ? C102 C101 C106 120.0 . . ? C102 C101 P14 118.4(19) . . ? C106 C101 P14 121.5(19) . . ? C103 C102 C101 120.0 . . ? C102 C103 C104 120.0 . . ? C103 C104 C105 120.0 . . ? C106 C105 C104 120.0 . . ? C105 C106 C101 120.0 . . ? C108 C107 C112 120.0 . . ? C109 C108 C107 120.0 . . ? C109 C108 P14 116.4(18) . . ? C107 C108 P14 123.3(18) . . ? C108 C109 C110 120.0 . . ? C111 C110 C109 120.0 . . ? C110 C111 C112 120.0 . . ? C111 C112 C107 120.0 . . ? C202 C201 C206 120.0 . . ? C202 C201 P11 118(2) . . ? C206 C201 P11 122(2) . . ? C201 C202 C203 120.0 . . ? C204 C203 C202 120.0 . . ? C203 C204 C205 120.0 . . ? C206 C205 C204 120.0 . . ? C205 C206 C201 120.0 . . ? C208 C207 C212 120.0 . . ? C208 C207 P11 123(2) . . ? C212 C207 P11 117(2) . . ? C207 C208 C209 120.0 . . ? C210 C209 C208 120.0 . . ? C209 C210 C211 120.0 . . ? C210 C211 C212 120.0 . . ? C211 C212 C207 120.0 . . ? C302 C301 C306 120.0 . . ? C302 C301 P15 116.2(16) . . ? C306 C301 P15 123.8(16) . . ? C301 C302 C303 120.0 . . ? C304 C303 C302 120.0 . . ? C303 C304 C305 120.0 . . ? C304 C305 C306 120.0 . . ? C305 C306 C301 120.0 . . ? C308 C307 C312 120.0 . . ? C308 C307 P15 118(2) . . ? C312 C307 P15 122(2) . . ? C309 C308 C307 120.0 . . ? C308 C309 C310 120.0 . . ? C311 C310 C309 120.0 . . ? C310 C311 C312 120.0 . . ? C311 C312 C307 120.0 . . ? C402 C401 C406 120.0 . . ? C402 C401 P16 122(2) . . ? C406 C401 P16 118(2) . . ? C401 C402 C403 120.0 . . ? C404 C403 C402 120.0 . . ? C405 C404 C403 120.0 . . ? C404 C405 C406 120.0 . . ? C405 C406 C401 120.0 . . ? C408 C407 C412 120.0 . . ? C408 C407 P16 125(2) . . ? C412 C407 P16 115(2) . . ? C409 C408 C407 120.0 . . ? C408 C409 C410 120.0 . . ? C411 C410 C409 120.0 . . ? C412 C411 C410 120.0 . . ? C411 C412 C407 120.0 . . ? C502 C501 C506 120.0 . . ? C502 C501 P9 116(2) . . ? C506 C501 P9 124(2) . . ? C503 C502 C501 120.0 . . ? C504 C503 C502 120.0 . . ? C503 C504 C505 120.0 . . ? C506 C505 C504 120.0 . . ? C505 C506 C501 120.0 . . ? C508 C507 C512 120.0 . . ? C508 C507 P9 123.5(19) . . ? C512 C507 P9 116.5(19) . . ? C509 C508 C507 120.0 . . ? C508 C509 C510 120.0 . . ? C511 C510 C509 120.0 . . ? C510 C511 C512 120.0 . . ? C511 C512 C507 120.0 . . ? C602 C601 C606 120.0 . . ? C602 C601 P10 119(2) . . ? C606 C601 P10 120(2) . . ? C603 C602 C601 120.0 . . ? C602 C603 C604 120.0 . . ? C603 C604 C605 120.0 . . ? C606 C605 C604 120.0 . . ? C605 C606 C601 120.0 . . ? C608 C607 C612 120.0 . . ? C608 C607 P10 117(2) . . ? C612 C607 P10 123(2) . . ? C607 C608 C609 120.0 . . ? C608 C609 C610 120.0 . . ? C609 C610 C611 120.0 . . ? C612 C611 C610 120.0 . . ? C611 C612 C607 120.0 . . ? C702 C701 C706 120.0 . . ? C702 C701 P13 123(2) . . ? C706 C701 P13 117(2) . . ? C703 C702 C701 120.0 . . ? C704 C703 C702 120.0 . . ? C703 C704 C705 120.0 . . ? C704 C705 C706 120.0 . . ? C705 C706 C701 120.0 . . ? C802 C801 C806 120.0 . . ? C802 C801 P12 123.3(17) . . ? C806 C801 P12 116.7(17) . . ? C803 C802 C801 120.0 . . ? C802 C803 C804 120.0 . . ? C805 C804 C803 120.0 . . ? C804 C805 C806 120.0 . . ? C805 C806 C801 120.0 . . ? C808 C807 C812 120.0 . . ? C808 C807 P13 120(2) . . ? C812 C807 P13 120(2) . . ? C807 C808 C809 120.0 . . ? C810 C809 C808 120.0 . . ? C809 C810 C811 120.0 . . ? C812 C811 C810 120.0 . . ? C811 C812 C807 120.0 . . ? C902 C901 C906 120.0 . . ? C902 C901 P12 120(2) . . ? C906 C901 P12 120(2) . . ? C901 C902 C903 120.0 . . ? C904 C903 C902 120.0 . . ? C903 C904 C905 120.0 . . ? C906 C905 C904 120.0 . . ? C905 C906 C901 120.0 . . ? _diffrn_measured_fraction_theta_max 0.840 _diffrn_reflns_theta_full 22.96 _diffrn_measured_fraction_theta_full 0.840 _refine_diff_density_max 5.580 _refine_diff_density_min -2.668 _refine_diff_density_rms 0.374 data_00049mc _database_code_CSD 164210 _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common complex5 _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C62 H60 Au4 N4 P4' _chemical_formula_weight 1772.89 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' _symmetry_cell_setting ? _symmetry_space_group_name_H-M ? loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y-1/2, z-1/2' _cell_length_a 13.7149(3) _cell_length_b 25.0560(11) _cell_length_c 19.4449(8) _cell_angle_alpha 90.00 _cell_angle_beta 97.46(2) _cell_angle_gamma 90.00 _cell_volume 6625.5(4) _cell_formula_units_Z 5 _cell_measurement_temperature 296(2) _cell_measurement_reflns_used ? _cell_measurement_theta_min ? _cell_measurement_theta_max ? _exptl_crystal_description ? _exptl_crystal_colour ? _exptl_crystal_size_max 0.25 _exptl_crystal_size_mid 0.25 _exptl_crystal_size_min 0.23 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 2.222 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 4180 _exptl_absorpt_coefficient_mu 11.204 _exptl_absorpt_correction_type ? _exptl_absorpt_correction_T_min 0.1661 _exptl_absorpt_correction_T_max 0.1826 _exptl_absorpt_process_details ? _exptl_special_details ; ? ; _diffrn_ambient_temperature 296(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type ? _diffrn_measurement_method ? _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 21545 _diffrn_reflns_av_R_equivalents 0.0480 _diffrn_reflns_av_sigmaI/netI 0.0850 _diffrn_reflns_limit_h_min -17 _diffrn_reflns_limit_h_max 17 _diffrn_reflns_limit_k_min -29 _diffrn_reflns_limit_k_max 32 _diffrn_reflns_limit_l_min -24 _diffrn_reflns_limit_l_max 24 _diffrn_reflns_theta_min 2.56 _diffrn_reflns_theta_max 27.61 _reflns_number_total 13231 _reflns_number_gt 7821 _reflns_threshold_expression >2sigma(I) _computing_data_collection ? _computing_cell_refinement ? _computing_data_reduction ? _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics ? _computing_publication_material ? _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.1032P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment mixed _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 13231 _refine_ls_number_parameters 571 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.1083 _refine_ls_R_factor_gt 0.0561 _refine_ls_wR_factor_ref 0.1886 _refine_ls_wR_factor_gt 0.1633 _refine_ls_goodness_of_fit_ref 1.022 _refine_ls_restrained_S_all 1.022 _refine_ls_shift/su_max 0.533 _refine_ls_shift/su_mean 0.047 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_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Au1 Au 0.33892(3) 0.64263(2) 0.11243(2) 0.04363(15) Uani 1 1 d . . . Au2 Au 0.33602(3) 0.87471(2) 0.18968(2) 0.04889(16) Uani 1 1 d . . . Au3 Au -0.16501(4) 0.67595(3) -0.10467(3) 0.0796(2) Uani 1 1 d . . . Au4 Au 0.31626(4) 0.75972(3) 0.13566(4) 0.0807(2) Uani 1 1 d . . . P1 P 0.5054(2) 0.87000(14) 0.20701(15) 0.0458(7) Uani 1 1 d . . . P2 P 0.17030(19) 0.63350(14) 0.09698(15) 0.0456(8) Uani 1 1 d . . . P3 P 0.50726(19) 0.64526(13) 0.11436(14) 0.0428(7) Uani 1 1 d . . . P4 P 0.1685(2) 0.88349(15) 0.18550(17) 0.0545(8) Uani 1 1 d . . . N1 N -0.1312(10) 0.6620(9) -0.2575(8) 0.125(7) Uani 1 1 d . . . N2 N -0.1968(10) 0.6880(8) 0.0508(9) 0.121(6) Uani 1 1 d . . . N3 N 0.3360(13) 0.7522(8) 0.2896(11) 0.119(7) Uani 1 1 d . . . N4 N 0.2890(17) 0.7671(9) -0.0209(12) 0.160(9) Uani 1 1 d . . . C1 C 0.1197(7) 0.6614(5) 0.0150(5) 0.045(3) Uani 1 1 d . . . H1A H 0.0497 0.6540 0.0070 0.054 Uiso 1 1 calc R . . H1B H 0.1281 0.6999 0.0166 0.054 Uiso 1 1 calc R . . C2 C 0.1685(9) 0.6389(6) -0.0460(6) 0.057(3) Uani 1 1 d . . . H2A H 0.2385 0.6462 -0.0375 0.068 Uiso 1 1 calc R . . H2B H 0.1602 0.6005 -0.0471 0.068 Uiso 1 1 calc R . . C3 C 0.1290(8) 0.6611(5) -0.1162(6) 0.053(3) Uani 1 1 d . . . H3A H 0.0582 0.6566 -0.1236 0.064 Uiso 1 1 calc R . . H3B H 0.1430 0.6990 -0.1171 0.064 Uiso 1 1 calc R . . C4 C 0.1724(9) 0.8655(6) 0.3262(6) 0.057(3) Uani 1 1 d . . . H4A H 0.2423 0.8578 0.3308 0.069 Uiso 1 1 calc R . . H4B H 0.1646 0.9038 0.3299 0.069 Uiso 1 1 calc R . . C5 C 0.1241(9) 0.8470(7) 0.2544(6) 0.071(4) Uani 1 1 d . . . H5A H 0.0534 0.8515 0.2514 0.085 Uiso 1 1 calc R . . H5B H 0.1373 0.8093 0.2490 0.085 Uiso 1 1 calc R . . C6 C 0.5406(8) 0.6854(5) 0.0421(5) 0.053(3) Uani 1 1 d . . . H6A H 0.5169 0.7216 0.0457 0.064 Uiso 1 1 calc R . . H6B H 0.6116 0.6866 0.0440 0.064 Uiso 1 1 calc R . . C7 C 0.4947(8) 0.6606(6) -0.0276(6) 0.054(3) Uani 1 1 d . . . H7A H 0.5053 0.6223 -0.0258 0.065 Uiso 1 1 calc R . . H7B H 0.4243 0.6668 -0.0335 0.065 Uiso 1 1 calc R . . C8 C 0.5375(8) 0.6832(5) -0.0900(5) 0.049(3) Uani 1 1 d . . . H8A H 0.5180 0.7203 -0.0962 0.059 Uiso 1 1 calc R . . H8B H 0.6087 0.6820 -0.0811 0.059 Uiso 1 1 calc R . . C9 C 0.5043(9) 0.8464(5) 0.3458(6) 0.054(3) Uani 1 1 d . . . H9A H 0.5189 0.8839 0.3543 0.065 Uiso 1 1 calc R . . H9B H 0.4333 0.8431 0.3363 0.065 Uiso 1 1 calc R . . C10 C 0.5480(8) 0.8298(5) 0.2805(5) 0.048(3) Uani 1 1 d . . . H10A H 0.5311 0.7929 0.2700 0.058 Uiso 1 1 calc R . . H10B H 0.6191 0.8323 0.2895 0.058 Uiso 1 1 calc R . . C50 C 0.3275(11) 0.7559(7) 0.2313(12) 0.088(6) Uani 1 1 d . . . C51 C 0.3013(16) 0.7649(9) 0.0355(11) 0.104(7) Uani 1 1 d . . . C52 C -0.1835(10) 0.6826(7) -0.0044(11) 0.085(5) Uani 1 1 d . . . C53 C -0.1459(10) 0.6663(8) -0.2009(11) 0.094(6) Uani 1 1 d . . . C111 C 0.5606(7) 0.9314(4) 0.2226(5) 0.063(4) Uani 1 1 d G . . C112 C 0.6598(7) 0.9358(5) 0.2480(6) 0.106(6) Uani 1 1 d G . . H112 H 0.6976 0.9053 0.2575 0.127 Uiso 1 1 calc R . . C113 C 0.7026(7) 0.9859(7) 0.2590(7) 0.172(13) Uani 1 1 d G . . H113 H 0.7690 0.9889 0.2759 0.206 Uiso 1 1 calc R . . C114 C 0.6461(12) 1.0316(5) 0.2446(7) 0.138(10) Uani 1 1 d G . . H114 H 0.6747 1.0651 0.2520 0.165 Uiso 1 1 calc R . . C115 C 0.5469(12) 1.0272(4) 0.2193(8) 0.154(10) Uani 1 1 d G . . H115 H 0.5091 1.0578 0.2098 0.185 Uiso 1 1 calc R . . C116 C 0.5042(7) 0.9771(5) 0.2083(7) 0.110(7) Uani 1 1 d G . . H116 H 0.4378 0.9742 0.1914 0.132 Uiso 1 1 calc R . . C117 C 0.5589(5) 0.8459(4) 0.1352(3) 0.048(3) Uani 1 1 d G . . C118 C 0.6539(5) 0.8254(4) 0.1442(4) 0.080(5) Uani 1 1 d G . . H118 H 0.6892 0.8237 0.1884 0.095 Uiso 1 1 calc R . . C119 C 0.6962(5) 0.8073(5) 0.0873(5) 0.099(6) Uani 1 1 d G . . H119 H 0.7597 0.7936 0.0934 0.118 Uiso 1 1 calc R . . C120 C 0.6435(7) 0.8097(5) 0.0213(4) 0.090(5) Uani 1 1 d G . . H120 H 0.6718 0.7977 -0.0167 0.108 Uiso 1 1 calc R . . C121 C 0.5485(7) 0.8302(5) 0.0123(3) 0.097(6) Uani 1 1 d G . . H121 H 0.5132 0.8319 -0.0319 0.116 Uiso 1 1 calc R . . C122 C 0.5062(5) 0.8483(4) 0.0692(4) 0.067(4) Uani 1 1 d G . . H122 H 0.4427 0.8620 0.0631 0.081 Uiso 1 1 calc R . . C211 C 0.1098(5) 0.6630(3) 0.1640(4) 0.049(3) Uani 1 1 d G . . C212 C 0.1543(5) 0.6614(4) 0.2324(4) 0.056(3) Uani 1 1 d G . . H212 H 0.2149 0.6448 0.2434 0.067 Uiso 1 1 calc R . . C213 C 0.1081(6) 0.6847(4) 0.2845(3) 0.081(5) Uani 1 1 d G . . H213 H 0.1378 0.6836 0.3303 0.097 Uiso 1 1 calc R . . C214 C 0.0174(6) 0.7095(4) 0.2682(4) 0.080(5) Uani 1 1 d G . . H214 H -0.0135 0.7251 0.3030 0.096 Uiso 1 1 calc R . . C215 C -0.0271(5) 0.7111(5) 0.1998(5) 0.099(6) Uani 1 1 d G . . H215 H -0.0877 0.7278 0.1888 0.119 Uiso 1 1 calc R . . C216 C 0.0191(6) 0.6879(4) 0.1477(3) 0.090(6) Uani 1 1 d G . . H216 H -0.0106 0.6889 0.1019 0.108 Uiso 1 1 calc R . . C217 C 0.1305(6) 0.5661(3) 0.0930(5) 0.056(3) Uani 1 1 d G . . C218 C 0.0386(6) 0.5521(4) 0.1101(5) 0.096(6) Uani 1 1 d G . . H218 H -0.0023 0.5781 0.1249 0.116 Uiso 1 1 calc R . . C219 C 0.0078(7) 0.4992(5) 0.1052(6) 0.098(6) Uani 1 1 d G . . H219 H -0.0537 0.4899 0.1167 0.117 Uiso 1 1 calc R . . C220 C 0.0690(9) 0.4603(3) 0.0832(7) 0.107(6) Uani 1 1 d G . . H220 H 0.0484 0.4249 0.0799 0.128 Uiso 1 1 calc R . . C221 C 0.1609(8) 0.4743(4) 0.0660(7) 0.112(6) Uani 1 1 d G . . H221 H 0.2018 0.4482 0.0513 0.135 Uiso 1 1 calc R . . C222 C 0.1917(5) 0.5271(4) 0.0709(5) 0.077(4) Uani 1 1 d G . . H222 H 0.2532 0.5365 0.0594 0.092 Uiso 1 1 calc R . . C311 C 0.5734(5) 0.6708(4) 0.1930(3) 0.051(3) Uani 1 1 d G . . C312 C 0.5290(4) 0.6683(4) 0.2533(4) 0.063(4) Uani 1 1 d G . . H312 H 0.4645 0.6563 0.2514 0.075 Uiso 1 1 calc R . . C313 C 0.5810(6) 0.6837(4) 0.3163(3) 0.084(5) Uani 1 1 d G . . H313 H 0.5513 0.6820 0.3566 0.101 Uiso 1 1 calc R . . C314 C 0.6774(6) 0.7016(5) 0.3190(3) 0.081(5) Uani 1 1 d G . . H314 H 0.7122 0.7119 0.3612 0.097 Uiso 1 1 calc R . . C315 C 0.7217(5) 0.7041(5) 0.2588(4) 0.085(5) Uani 1 1 d G . . H315 H 0.7862 0.7161 0.2606 0.102 Uiso 1 1 calc R . . C316 C 0.6697(5) 0.6887(4) 0.1958(4) 0.078(5) Uani 1 1 d G . . H316 H 0.6994 0.6904 0.1554 0.093 Uiso 1 1 calc R . . C317 C 0.5577(6) 0.5817(3) 0.1049(5) 0.060(4) Uani 1 1 d G . . C318 C 0.4954(6) 0.5377(4) 0.1006(7) 0.099(6) Uani 1 1 d G . . H318 H 0.4287 0.5423 0.1031 0.119 Uiso 1 1 calc R . . C319 C 0.5328(11) 0.4869(3) 0.0924(8) 0.155(11) Uani 1 1 d G . . H319 H 0.4912 0.4574 0.0894 0.186 Uiso 1 1 calc R . . C320 C 0.6326(11) 0.4800(4) 0.0885(7) 0.117(7) Uani 1 1 d G . . H320 H 0.6576 0.4460 0.0831 0.141 Uiso 1 1 calc R . . C321 C 0.6949(7) 0.5240(6) 0.0929(7) 0.156(11) Uani 1 1 d G . . H321 H 0.7616 0.5194 0.0904 0.188 Uiso 1 1 calc R . . C322 C 0.6574(6) 0.5748(5) 0.1011(7) 0.131(9) Uani 1 1 d G . . H322 H 0.6991 0.6042 0.1040 0.158 Uiso 1 1 calc R . . C411 C 0.1310(9) 0.9506(4) 0.1978(6) 0.069(4) Uani 1 1 d G . . C412 C 0.0317(8) 0.9633(6) 0.1931(7) 0.128(8) Uani 1 1 d G . . H412 H -0.0155 0.9371 0.1813 0.154 Uiso 1 1 calc R . . C413 C 0.0031(10) 1.0152(7) 0.2060(8) 0.139(9) Uani 1 1 d G . . H413 H -0.0634 1.0237 0.2028 0.167 Uiso 1 1 calc R . . C414 C 0.0737(15) 1.0543(5) 0.2236(8) 0.189(15) Uani 1 1 d G . . H414 H 0.0546 1.0890 0.2322 0.226 Uiso 1 1 calc R . . C415 C 0.1730(13) 1.0416(5) 0.2283(9) 0.190(13) Uani 1 1 d G . . H415 H 0.2203 1.0678 0.2401 0.228 Uiso 1 1 calc R . . C416 C 0.2017(8) 0.9897(6) 0.2154(8) 0.136(8) Uani 1 1 d G . . H416 H 0.2681 0.9812 0.2185 0.163 Uiso 1 1 calc R . . C417 C 0.1003(7) 0.8610(5) 0.1058(4) 0.069(4) Uani 1 1 d G . . C418 C 0.0217(9) 0.8258(6) 0.1037(5) 0.145(10) Uani 1 1 d G . . H418 H 0.0019 0.8134 0.1448 0.174 Uiso 1 1 calc R . . C419 C -0.0275(9) 0.8093(6) 0.0403(7) 0.138(9) Uani 1 1 d G . . H419 H -0.0802 0.7858 0.0390 0.166 Uiso 1 1 calc R . . C420 C 0.0020(10) 0.8279(7) -0.0211(5) 0.167(12) Uani 1 1 d G . . H420 H -0.0310 0.8169 -0.0635 0.201 Uiso 1 1 calc R . . C421 C 0.0806(11) 0.8631(8) -0.0190(4) 0.23(2) Uani 1 1 d G . . H421 H 0.1004 0.8756 -0.0601 0.272 Uiso 1 1 calc R . . C422 C 0.1298(8) 0.8797(6) 0.0444(6) 0.162(12) Uani 1 1 d G . . H422 H 0.1825 0.9032 0.0457 0.194 Uiso 1 1 calc R . . 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 0.0403(2) 0.0467(3) 0.0446(3) -0.0024(2) 0.00791(17) -0.00262(19) Au2 0.0501(3) 0.0509(4) 0.0464(3) 0.0003(2) 0.00881(19) -0.0004(2) Au3 0.0493(3) 0.0790(5) 0.1099(5) 0.0100(4) 0.0084(3) 0.0023(3) Au4 0.0830(4) 0.0450(4) 0.1179(6) -0.0113(3) 0.0280(3) -0.0084(3) P1 0.0489(16) 0.051(2) 0.0379(16) -0.0035(13) 0.0070(12) -0.0027(14) P2 0.0395(15) 0.054(2) 0.0440(17) 0.0010(14) 0.0085(12) -0.0013(13) P3 0.0400(14) 0.052(2) 0.0371(16) -0.0044(13) 0.0091(11) -0.0033(13) P4 0.0495(17) 0.067(3) 0.0469(19) -0.0017(16) 0.0075(13) 0.0039(15) N1 0.065(8) 0.22(2) 0.091(12) 0.012(13) 0.005(8) 0.002(10) N2 0.061(8) 0.18(2) 0.120(14) -0.023(13) 0.014(8) -0.020(9) N3 0.120(13) 0.091(14) 0.143(17) 0.028(13) 0.007(12) -0.014(10) N4 0.20(2) 0.14(2) 0.15(2) -0.025(17) 0.066(18) -0.029(15) C1 0.044(6) 0.038(8) 0.051(7) -0.004(5) -0.001(5) -0.007(5) C2 0.056(7) 0.061(10) 0.054(8) 0.008(6) 0.010(5) 0.009(6) C3 0.053(6) 0.061(9) 0.043(7) 0.019(6) -0.006(5) 0.012(6) C4 0.064(7) 0.074(11) 0.033(6) -0.012(6) 0.007(5) -0.013(6) C5 0.054(7) 0.111(14) 0.046(8) 0.004(7) 0.001(5) -0.006(7) C6 0.058(7) 0.062(10) 0.040(7) -0.012(6) 0.007(5) 0.005(6) C7 0.062(7) 0.056(9) 0.045(7) -0.011(6) 0.009(5) -0.013(6) C8 0.058(7) 0.051(9) 0.041(7) 0.004(6) 0.011(5) 0.001(6) C9 0.063(7) 0.057(9) 0.041(7) -0.006(6) 0.007(5) 0.013(6) C10 0.061(7) 0.038(8) 0.047(7) -0.007(5) 0.014(5) 0.004(6) C50 0.062(9) 0.040(11) 0.16(2) 0.009(12) 0.008(11) -0.007(7) C51 0.126(15) 0.102(17) 0.088(14) 0.004(12) 0.031(12) -0.030(12) C52 0.043(7) 0.082(13) 0.132(16) -0.005(11) 0.023(9) 0.008(7) C53 0.038(7) 0.118(16) 0.122(16) 0.014(13) -0.005(8) 0.009(8) C111 0.073(8) 0.069(11) 0.048(8) 0.004(7) 0.008(6) -0.020(7) C112 0.079(11) 0.087(15) 0.146(17) -0.010(12) -0.006(10) -0.029(10) C113 0.124(18) 0.23(4) 0.16(2) -0.06(2) 0.024(15) -0.08(2) C114 0.18(2) 0.14(2) 0.099(16) -0.041(15) 0.042(15) -0.092(19) C115 0.145(18) 0.086(19) 0.22(3) 0.041(16) -0.024(17) -0.038(15) C116 0.115(13) 0.030(11) 0.18(2) 0.008(10) -0.015(12) -0.019(10) C117 0.070(7) 0.044(8) 0.032(6) -0.005(5) 0.014(5) -0.018(6) C118 0.055(8) 0.124(15) 0.058(9) -0.010(9) 0.002(6) 0.006(8) C119 0.081(10) 0.16(2) 0.058(10) -0.024(11) 0.022(8) -0.005(11) C120 0.093(11) 0.090(14) 0.098(13) -0.030(10) 0.054(9) -0.013(10) C121 0.121(13) 0.125(17) 0.046(9) -0.004(9) 0.012(8) -0.014(12) C122 0.064(8) 0.093(12) 0.048(8) 0.009(7) 0.018(6) 0.005(7) C211 0.055(7) 0.030(7) 0.065(8) 0.002(6) 0.020(5) -0.009(5) C212 0.063(7) 0.046(9) 0.059(8) 0.000(6) 0.011(6) 0.013(6) C213 0.088(10) 0.115(15) 0.042(8) -0.015(8) 0.024(7) -0.006(9) C214 0.068(9) 0.108(14) 0.071(10) -0.019(9) 0.036(7) -0.009(9) C215 0.057(8) 0.159(19) 0.085(12) 0.019(11) 0.021(8) 0.047(10) C216 0.061(8) 0.149(18) 0.062(9) 0.002(10) 0.012(6) 0.037(9) C217 0.048(6) 0.069(10) 0.049(7) 0.007(6) -0.006(5) -0.008(6) C218 0.080(10) 0.098(15) 0.116(14) -0.019(11) 0.032(9) -0.036(10) C219 0.092(11) 0.066(14) 0.133(16) 0.002(11) 0.007(10) -0.038(10) C220 0.113(14) 0.053(13) 0.148(18) 0.027(11) -0.009(12) -0.032(11) C221 0.087(12) 0.056(14) 0.19(2) -0.008(12) 0.003(11) 0.018(10) C222 0.068(8) 0.053(11) 0.109(13) -0.004(9) 0.008(8) -0.006(8) C311 0.053(7) 0.062(9) 0.038(7) -0.001(6) 0.004(5) -0.001(6) C312 0.058(7) 0.079(11) 0.053(8) -0.002(7) 0.014(6) -0.012(7) C313 0.102(11) 0.113(15) 0.039(8) -0.013(8) 0.014(7) -0.033(10) C314 0.088(10) 0.100(14) 0.049(9) -0.002(8) -0.014(7) -0.018(9) C315 0.060(8) 0.127(16) 0.068(10) -0.030(9) 0.009(7) -0.029(9) C316 0.062(8) 0.116(15) 0.056(9) -0.012(8) 0.009(6) -0.027(8) C317 0.060(7) 0.075(11) 0.048(7) -0.008(6) 0.019(5) 0.005(7) C318 0.103(12) 0.027(10) 0.180(19) -0.001(10) 0.065(11) -0.009(9) C319 0.18(2) 0.031(12) 0.28(3) 0.026(14) 0.12(2) 0.025(12) C320 0.140(18) 0.080(17) 0.128(17) 0.013(12) 0.006(14) 0.051(14) C321 0.084(13) 0.19(3) 0.19(3) -0.05(2) -0.009(13) 0.048(17) C322 0.065(10) 0.066(14) 0.27(3) -0.034(14) 0.031(13) 0.022(9) C411 0.100(10) 0.038(9) 0.075(10) 0.004(7) 0.031(8) 0.009(8) C412 0.088(13) 0.13(2) 0.17(2) 0.011(15) 0.032(12) 0.048(13) C413 0.139(19) 0.11(2) 0.16(2) 0.012(17) 0.009(16) 0.052(17) C414 0.23(3) 0.21(4) 0.13(2) -0.02(2) 0.01(2) 0.13(3) C415 0.29(4) 0.08(2) 0.22(3) 0.020(18) 0.09(3) 0.07(2) C416 0.127(17) 0.078(17) 0.21(3) -0.013(15) 0.031(15) 0.026(14) C417 0.057(7) 0.117(14) 0.035(7) -0.004(7) 0.012(5) 0.010(8) C418 0.161(19) 0.21(3) 0.055(12) -0.022(14) -0.001(11) -0.078(19) C419 0.134(16) 0.21(3) 0.062(12) -0.018(14) -0.010(11) -0.050(16) C420 0.117(15) 0.33(4) 0.046(11) -0.068(16) -0.010(10) -0.044(19) C421 0.138(19) 0.47(6) 0.061(14) -0.05(2) -0.014(12) -0.11(3) C422 0.107(14) 0.30(4) 0.076(14) -0.038(17) 0.019(11) -0.091(18) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; 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 P2 2.304(3) . ? Au1 P3 2.305(3) . ? Au1 Au4 2.9906(8) . ? Au2 P4 2.298(3) . ? Au2 P1 2.307(3) . ? Au2 Au4 3.0665(8) . ? Au3 C53 1.94(2) . ? Au3 C52 2.01(2) . ? Au4 C50 1.85(2) . ? Au4 C51 1.94(2) . ? P1 C111 1.725(9) . ? P1 C117 1.767(6) . ? P1 C10 1.783(12) . ? P2 C217 1.774(8) . ? P2 C211 1.794(6) . ? P2 C1 1.796(11) . ? P3 C317 1.757(8) . ? P3 C311 1.792(6) . ? P3 C6 1.834(12) . ? P4 C411 1.783(10) . ? P4 C5 1.794(13) . ? P4 C417 1.794(8) . ? N1 C53 1.15(2) . ? N2 C52 1.12(2) . ? N3 C50 1.13(2) . ? N4 C51 1.09(2) . ? C1 C2 1.543(15) . ? C2 C3 1.508(15) . ? C3 C4 1.491(16) 4_575 ? C4 C3 1.491(16) 4_576 ? C4 C5 1.538(16) . ? C6 C7 1.548(15) . ? C7 C8 1.523(15) . ? C8 C9 1.474(16) 4_575 ? C9 C8 1.474(16) 4_576 ? C9 C10 1.531(14) . ? C111 C112 1.3900 . ? C111 C116 1.3900 . ? C112 C113 1.3900 . ? C113 C114 1.3900 . ? C114 C115 1.3900 . ? C115 C116 1.3900 . ? C117 C118 1.3900 . ? C117 C122 1.3900 . ? C118 C119 1.3900 . ? C119 C120 1.3900 . ? C120 C121 1.3900 . ? C121 C122 1.3900 . ? C211 C212 1.3900 . ? C211 C216 1.3900 . ? C212 C213 1.3900 . ? C213 C214 1.3900 . ? C214 C215 1.3900 . ? C215 C216 1.3900 . ? C217 C218 1.3900 . ? C217 C222 1.3900 . ? C218 C219 1.3900 . ? C219 C220 1.3900 . ? C220 C221 1.3900 . ? C221 C222 1.3900 . ? C311 C312 1.3900 . ? C311 C316 1.3900 . ? C312 C313 1.3900 . ? C313 C314 1.3900 . ? C314 C315 1.3900 . ? C315 C316 1.3900 . ? C317 C318 1.3900 . ? C317 C322 1.3900 . ? C318 C319 1.3900 . ? C319 C320 1.3900 . ? C320 C321 1.3900 . ? C321 C322 1.3900 . ? C411 C412 1.3900 . ? C411 C416 1.3900 . ? C412 C413 1.3900 . ? C413 C414 1.3900 . ? C414 C415 1.3900 . ? C415 C416 1.3900 . ? C417 C418 1.3900 . ? C417 C422 1.3900 . ? C418 C419 1.3900 . ? C419 C420 1.3900 . ? C420 C421 1.3900 . ? C421 C422 1.3900 . ? 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 P2 Au1 P3 172.32(10) . . ? P2 Au1 Au4 89.71(9) . . ? P3 Au1 Au4 95.34(8) . . ? P4 Au2 P1 173.20(11) . . ? P4 Au2 Au4 91.97(10) . . ? P1 Au2 Au4 92.55(8) . . ? C53 Au3 C52 177.5(8) . . ? C50 Au4 C51 178.4(9) . . ? C50 Au4 Au1 96.0(5) . . ? C51 Au4 Au1 85.0(7) . . ? C50 Au4 Au2 73.3(5) . . ? C51 Au4 Au2 105.9(7) . . ? Au1 Au4 Au2 165.26(3) . . ? C111 P1 C117 103.1(5) . . ? C111 P1 C10 105.8(5) . . ? C117 P1 C10 108.3(5) . . ? C111 P1 Au2 113.0(4) . . ? C117 P1 Au2 114.6(3) . . ? C10 P1 Au2 111.4(4) . . ? C217 P2 C211 104.9(4) . . ? C217 P2 C1 104.5(5) . . ? C211 P2 C1 108.8(5) . . ? C217 P2 Au1 113.4(3) . . ? C211 P2 Au1 114.6(3) . . ? C1 P2 Au1 110.0(4) . . ? C317 P3 C311 104.5(5) . . ? C317 P3 C6 106.1(5) . . ? C311 P3 C6 108.0(5) . . ? C317 P3 Au1 112.3(3) . . ? C311 P3 Au1 114.8(3) . . ? C6 P3 Au1 110.6(4) . . ? C411 P4 C5 104.4(7) . . ? C411 P4 C417 106.5(6) . . ? C5 P4 C417 107.2(6) . . ? C411 P4 Au2 113.0(4) . . ? C5 P4 Au2 111.1(4) . . ? C417 P4 Au2 114.0(4) . . ? C2 C1 P2 112.6(8) . . ? C3 C2 C1 114.9(10) . . ? C4 C3 C2 112.6(10) 4_575 . ? C3 C4 C5 112.3(10) 4_576 . ? C4 C5 P4 112.1(10) . . ? C7 C6 P3 109.7(9) . . ? C8 C7 C6 113.1(10) . . ? C9 C8 C7 112.3(10) 4_575 . ? C8 C9 C10 117.1(10) 4_576 . ? C9 C10 P1 112.9(8) . . ? N3 C50 Au4 178(2) . . ? N4 C51 Au4 177(2) . . ? N2 C52 Au3 177.0(18) . . ? N1 C53 Au3 177.1(18) . . ? C112 C111 C116 120.0 . . ? C112 C111 P1 121.3(7) . . ? C116 C111 P1 118.6(7) . . ? C113 C112 C111 120.0 . . ? C114 C113 C112 120.0 . . ? C115 C114 C113 120.0 . . ? C114 C115 C116 120.0 . . ? C115 C116 C111 120.0 . . ? C118 C117 C122 120.0 . . ? C118 C117 P1 120.3(5) . . ? C122 C117 P1 119.7(5) . . ? C119 C118 C117 120.0 . . ? C120 C119 C118 120.0 . . ? C119 C120 C121 120.0 . . ? C122 C121 C120 120.0 . . ? C121 C122 C117 120.0 . . ? C212 C211 C216 120.0 . . ? C212 C211 P2 119.8(5) . . ? C216 C211 P2 120.2(5) . . ? C213 C212 C211 120.0 . . ? C212 C213 C214 120.0 . . ? C213 C214 C215 120.0 . . ? C216 C215 C214 120.0 . . ? C215 C216 C211 120.0 . . ? C218 C217 C222 120.0 . . ? C218 C217 P2 120.8(6) . . ? C222 C217 P2 119.2(6) . . ? C217 C218 C219 120.0 . . ? C220 C219 C218 120.0 . . ? C221 C220 C219 120.0 . . ? C220 C221 C222 120.0 . . ? C221 C222 C217 120.0 . . ? C312 C311 C316 120.0 . . ? C312 C311 P3 118.4(4) . . ? C316 C311 P3 121.4(4) . . ? C311 C312 C313 120.0 . . ? C314 C313 C312 120.0 . . ? C315 C314 C313 120.0 . . ? C316 C315 C314 120.0 . . ? C315 C316 C311 120.0 . . ? C318 C317 C322 120.0 . . ? C318 C317 P3 118.6(6) . . ? C322 C317 P3 121.4(6) . . ? C319 C318 C317 120.0 . . ? C318 C319 C320 120.0 . . ? C319 C320 C321 120.0 . . ? C322 C321 C320 120.0 . . ? C321 C322 C317 120.0 . . ? C412 C411 C416 120.0 . . ? C412 C411 P4 120.3(8) . . ? C416 C411 P4 119.6(8) . . ? C413 C412 C411 120.0 . . ? C414 C413 C412 120.0 . . ? C413 C414 C415 120.0 . . ? C414 C415 C416 120.0 . . ? C415 C416 C411 120.0 . . ? C418 C417 C422 120.0 . . ? C418 C417 P4 122.6(6) . . ? C422 C417 P4 117.4(6) . . ? C419 C418 C417 120.0 . . ? C418 C419 C420 120.0 . . ? C421 C420 C419 120.0 . . ? C420 C421 C422 120.0 . . ? C421 C422 C417 120.0 . . ? _diffrn_measured_fraction_theta_max 0.860 _diffrn_reflns_theta_full 27.61 _diffrn_measured_fraction_theta_full 0.860 _refine_diff_density_max 3.843 _refine_diff_density_min -1.136 _refine_diff_density_rms 0.196