# Supplementary Material (ESI) for Dalton Transactions # This journal is (c) The Royal Society of Chemistry 2010 data_global _journal_name_full 'Dalton Trans.' _journal_coden_Cambridge 0222 _publ_contact_author_name 'Nolan, Steven' _publ_contact_author_email sn17@st-andrews.ac.uk _publ_section_title ; A versatile gold synthon for acetylene C-H bond activation ; loop_ _publ_author_name S.Nolan G.Fortman A.Slawin S.Gaillard L.Cavallo A.Poater ; I.Samuel ; J.Levell # Attachment '- 3n3p3q.cif' data_3n _database_code_depnum_ccdc_archive 'CCDC 771218' #TrackingRef '- 3n3p3q.cif' # start Validation Reply Form _vrf_PLAT366_3Q ; PROBLEM: Short? C(sp?)-C(sp?) Bond C3 - C4 ... 1.19 Ang. RESPONSE: Genuine sp hybridised bond. ; _vrf_PLAT220_3r ; PROBLEM: Large Non-Solvent C Ueq(max)/Ueq(min) ... 8.50 Ratio RESPONSE:Correct atom assignment as determined by other chemical means. ; _vrf_PLAT222_3r ; PROBLEM: Large Non-Solvent H Ueq(max)/Ueq(min) ... 6.74 Ratio RESPONSE: Correct atom assignment as determined by other chemical means. ; _vrf_PLAT241_3r ; PROBLEM: Check High Ueq as Compared to Neighbors for C1 RESPONSE:Correct atom assignment as determined by other chemical means. ; _vrf_PLAT242_3r ; PROBLEM: Check Low Ueq as Compared to Neighbors for C2 RESPONSE: Correct atom assignment as determined by other chemical means. ; _vrf_PLAT602_3r ; PROBLEM: VERY LARGE Solvent Accessible VOID(S) in Structure ! RESPONSE: poor quality crystal and data - several tried, best result presented - fine for conformation but not detailed analysis. ; _vrf_PLAT234_3r ; PROBLEM: Large Hirshfeld Difference C32 -- C33 .. 0.31 Ang. RESPONSE: Probable unresolved disorder effects. ; # end Validation Reply Form _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'C64 H76 Au2 N4,C4 H8 O' _chemical_formula_sum 'C68 H84 Au2 N4 O' _chemical_formula_weight 1367.32 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' Au Au -2.0133 8.8022 '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' _symmetry_cell_setting Monoclinic _symmetry_space_group_name_H-M I2/a loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, y, -z' 'x+1/2, y+1/2, z+1/2' '-x+1, y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, -y, z' '-x+1/2, -y+1/2, -z+1/2' 'x, -y+1/2, z+1/2' _cell_length_a 20.969(7) _cell_length_b 14.209(4) _cell_length_c 23.049(11) _cell_angle_alpha 90.00 _cell_angle_beta 112.490(7) _cell_angle_gamma 90.00 _cell_volume 6345(4) _cell_formula_units_Z 4 _cell_measurement_temperature 93(2) _cell_measurement_reflns_used 11089 _cell_measurement_theta_min 2.9 _cell_measurement_theta_max 28.7 _exptl_crystal_description Prism _exptl_crystal_colour Colorless _exptl_crystal_size_max 0.20 _exptl_crystal_size_mid 0.20 _exptl_crystal_size_min 0.20 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.431 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 2744 _exptl_absorpt_coefficient_mu 4.661 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.380 _exptl_absorpt_correction_T_max 1.000 _exptl_absorpt_process_details 'Jacobson, R. (1998) Private communication' _exptl_special_details ; ? ; _diffrn_ambient_temperature 93(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'rotating anode' _diffrn_radiation_monochromator confocal _diffrn_measurement_device_type CCD _diffrn_measurement_method '\w and \f scans' _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 19195 _diffrn_reflns_av_R_equivalents 0.0527 _diffrn_reflns_av_sigmaI/netI 0.0505 _diffrn_reflns_limit_h_min -20 _diffrn_reflns_limit_h_max 25 _diffrn_reflns_limit_k_min -17 _diffrn_reflns_limit_k_max 15 _diffrn_reflns_limit_l_min -27 _diffrn_reflns_limit_l_max 25 _diffrn_reflns_theta_min 2.99 _diffrn_reflns_theta_max 25.35 _reflns_number_total 5687 _reflns_number_gt 4959 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'CrystalClear (Rigaku Corp., 2004)' _computing_cell_refinement 'CrystalClear (Rigaku Corp., 2004)' _computing_data_reduction 'CrystalClear (Rigaku Corp., 2004)' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'Bruker SHELXTL' _computing_publication_material 'Bruker SHELXTL' _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^)+(0.0408P)^2^+20.7783P] 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 constr _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 5687 _refine_ls_number_parameters 333 _refine_ls_number_restraints 5 _refine_ls_R_factor_all 0.0450 _refine_ls_R_factor_gt 0.0386 _refine_ls_wR_factor_ref 0.1006 _refine_ls_wR_factor_gt 0.0943 _refine_ls_goodness_of_fit_ref 1.121 _refine_ls_restrained_S_all 1.121 _refine_ls_shift/su_max 0.002 _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 0.070690(9) 0.242380(12) 0.473133(8) 0.01870(10) Uani 1 1 d . . . C1 C 0.1638(3) 0.2468(3) 0.6183(3) 0.0193(12) Uani 1 1 d . . . C2 C 0.1277(3) 0.2439(3) 0.5630(3) 0.0233(13) Uani 1 1 d . . . C3 C 0.0159(3) 0.2439(3) 0.3803(3) 0.0200(12) Uani 1 1 d . . . N4 N 0.0001(2) 0.1705(3) 0.33911(18) 0.0193(8) Uani 1 1 d . . . C5 C -0.0308(3) 0.2009(4) 0.2775(2) 0.0261(11) Uani 1 1 d . . . H5A H -0.0455 0.1628 0.2409 0.031 Uiso 1 1 calc R . . C6 C -0.0359(3) 0.2957(4) 0.2798(2) 0.0250(11) Uani 1 1 d . . . H6A H -0.0552 0.3371 0.2451 0.030 Uiso 1 1 calc R . . N7 N -0.0078(2) 0.3203(3) 0.34244(18) 0.0198(8) Uani 1 1 d . . . C8 C 0.0124(3) 0.0726(3) 0.3570(2) 0.0224(10) Uani 1 1 d . . . C9 C 0.0722(3) 0.0295(3) 0.3568(2) 0.0253(11) Uani 1 1 d . . . C10 C 0.0808(3) -0.0663(3) 0.3707(2) 0.0305(12) Uani 1 1 d . . . H10A H 0.1209 -0.0976 0.3709 0.037 Uiso 1 1 calc R . . C11 C 0.0317(3) -0.1162(4) 0.3842(2) 0.0329(12) Uani 1 1 d . . . H11A H 0.0379 -0.1817 0.3925 0.040 Uiso 1 1 calc R . . C12 C -0.0265(3) -0.0722(4) 0.3857(2) 0.0322(13) Uani 1 1 d . . . H12A H -0.0594 -0.1076 0.3957 0.039 Uiso 1 1 calc R . . C13 C -0.0374(3) 0.0241(4) 0.3727(2) 0.0249(11) Uani 1 1 d . . . C14 C 0.1287(3) 0.0834(4) 0.3446(2) 0.0281(12) Uani 1 1 d . . . H14A H 0.1120 0.1492 0.3328 0.034 Uiso 1 1 calc R . . C15 C 0.1943(3) 0.0880(5) 0.4046(3) 0.0442(15) Uani 1 1 d . . . H15A H 0.1834 0.1161 0.4385 0.066 Uiso 1 1 calc R . . H15B H 0.2290 0.1266 0.3969 0.066 Uiso 1 1 calc R . . H15C H 0.2125 0.0244 0.4167 0.066 Uiso 1 1 calc R . . C16 C 0.1428(3) 0.0405(4) 0.2896(3) 0.0405(14) Uani 1 1 d . . . H16A H 0.0999 0.0391 0.2522 0.061 Uiso 1 1 calc R . . H16B H 0.1603 -0.0237 0.3004 0.061 Uiso 1 1 calc R . . H16C H 0.1772 0.0787 0.2812 0.061 Uiso 1 1 calc R . . C17 C -0.0990(3) 0.0737(4) 0.3785(2) 0.0317(12) Uani 1 1 d . . . H17A H -0.0986 0.1406 0.3653 0.038 Uiso 1 1 calc R . . C18 C -0.0917(4) 0.0735(6) 0.4467(3) 0.068(2) Uani 1 1 d . . . H18A H -0.0477 0.1026 0.4728 0.102 Uiso 1 1 calc R . . H18B H -0.0929 0.0086 0.4605 0.102 Uiso 1 1 calc R . . H18C H -0.1298 0.1092 0.4507 0.102 Uiso 1 1 calc R . . C19 C -0.1668(3) 0.0307(5) 0.3369(3) 0.0578(19) Uani 1 1 d . . . H19A H -0.1708 0.0325 0.2932 0.087 Uiso 1 1 calc R . . H19B H -0.2048 0.0663 0.3410 0.087 Uiso 1 1 calc R . . H19C H -0.1688 -0.0348 0.3495 0.087 Uiso 1 1 calc R . . C20 C -0.0049(3) 0.4159(3) 0.3656(2) 0.0244(11) Uani 1 1 d . . . C21 C -0.0617(3) 0.4502(4) 0.3768(2) 0.0328(13) Uani 1 1 d . . . C22 C -0.0588(3) 0.5430(4) 0.3970(3) 0.0440(16) Uani 1 1 d . . . H22A H -0.0964 0.5688 0.4050 0.053 Uiso 1 1 calc R . . C23 C -0.0021(4) 0.5974(4) 0.4053(3) 0.0456(16) Uani 1 1 d . . . H23A H -0.0012 0.6607 0.4188 0.055 Uiso 1 1 calc R . . C24 C 0.0536(3) 0.5625(4) 0.3947(3) 0.0424(15) Uani 1 1 d . . . H24A H 0.0924 0.6019 0.4011 0.051 Uiso 1 1 calc R . . C25 C 0.0539(3) 0.4692(3) 0.3743(2) 0.0287(12) Uani 1 1 d . . . C26 C -0.1234(3) 0.3881(4) 0.3693(3) 0.0412(14) Uani 1 1 d . . . H26A H -0.1245 0.3362 0.3396 0.049 Uiso 1 1 calc R . . C27 C -0.1154(4) 0.3435(5) 0.4308(3) 0.062(2) Uani 1 1 d . . . H27A H -0.0713 0.3098 0.4480 0.093 Uiso 1 1 calc R . . H27B H -0.1533 0.2991 0.4242 0.093 Uiso 1 1 calc R . . H27C H -0.1164 0.3924 0.4605 0.093 Uiso 1 1 calc R . . C28 C -0.1919(4) 0.4408(6) 0.3412(3) 0.064(2) Uani 1 1 d . . . H28A H -0.2299 0.3979 0.3372 0.097 Uiso 1 1 calc R . . H28B H -0.1978 0.4650 0.2996 0.097 Uiso 1 1 calc R . . H28C H -0.1919 0.4935 0.3686 0.097 Uiso 1 1 calc R . . C29 C 0.1160(3) 0.4301(4) 0.3637(2) 0.0296(12) Uani 1 1 d . . . H29A H 0.1055 0.3632 0.3500 0.035 Uiso 1 1 calc R . . C30 C 0.1275(3) 0.4833(4) 0.3108(3) 0.0387(14) Uani 1 1 d . . . H30A H 0.0853 0.4810 0.2727 0.058 Uiso 1 1 calc R . . H30B H 0.1654 0.4539 0.3024 0.058 Uiso 1 1 calc R . . H30C H 0.1392 0.5490 0.3233 0.058 Uiso 1 1 calc R . . C31 C 0.1803(3) 0.4301(5) 0.4239(3) 0.0420(14) Uani 1 1 d . . . H31A H 0.1711 0.3951 0.4565 0.063 Uiso 1 1 calc R . . H31B H 0.1929 0.4951 0.4378 0.063 Uiso 1 1 calc R . . H31C H 0.2184 0.4002 0.4160 0.063 Uiso 1 1 calc R . . C32 C 0.2081(3) 0.2485(3) 0.6860(3) 0.0188(11) Uani 1 1 d . . . C33 C 0.1810(3) 0.2269(4) 0.7312(2) 0.0279(12) Uani 1 1 d . . . H33A H 0.1336 0.2108 0.7185 0.034 Uiso 1 1 calc R . . C34 C 0.2771(3) 0.2713(4) 0.7059(2) 0.0256(11) Uani 1 1 d . . . H34A H 0.2961 0.2860 0.6756 0.031 Uiso 1 1 calc R . . O41 O 0.2855(10) 0.7645(7) 0.5405(8) 0.163(9) Uiso 0.50 1 d PD . . C42 C 0.2500 0.8419(11) 0.5000 0.104(5) Uiso 1 2 d SD . . C43 C 0.2381(6) 0.8257(8) 0.4323(2) 0.047(3) Uiso 0.50 1 d PD . . C44 C 0.2120(7) 0.7286(9) 0.4361(4) 0.068(5) Uiso 0.50 1 d PD . . C45 C 0.2500 0.6872(11) 0.5000 0.126(6) Uiso 1 2 d SD . . 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 0.02166(15) 0.02121(14) 0.01068(15) -0.00063(6) 0.00334(10) 0.00089(6) C1 0.029(3) 0.027(3) 0.007(3) -0.0005(16) 0.013(3) 0.0019(18) C2 0.027(3) 0.018(3) 0.021(4) -0.0001(18) 0.005(3) 0.0012(19) C3 0.016(3) 0.024(3) 0.020(3) -0.0008(18) 0.007(2) -0.0012(18) N4 0.021(2) 0.019(2) 0.016(2) -0.0025(16) 0.0042(16) -0.0010(17) C5 0.031(3) 0.033(3) 0.011(3) -0.006(2) 0.004(2) -0.005(2) C6 0.029(3) 0.031(3) 0.010(3) 0.003(2) 0.002(2) 0.005(2) N7 0.020(2) 0.023(2) 0.014(2) 0.0020(16) 0.0048(17) 0.0029(17) C8 0.029(3) 0.020(2) 0.013(2) -0.0014(19) 0.002(2) -0.002(2) C9 0.032(3) 0.022(3) 0.020(3) -0.006(2) 0.007(2) -0.003(2) C10 0.035(3) 0.021(3) 0.034(3) -0.001(2) 0.011(2) 0.001(2) C11 0.045(4) 0.019(3) 0.033(3) -0.001(2) 0.013(3) -0.002(2) C12 0.043(3) 0.026(3) 0.028(3) -0.002(2) 0.014(3) -0.010(2) C13 0.025(3) 0.029(3) 0.016(2) -0.005(2) 0.002(2) -0.006(2) C14 0.029(3) 0.020(3) 0.035(3) -0.004(2) 0.012(2) -0.001(2) C15 0.032(3) 0.049(4) 0.046(4) 0.000(3) 0.009(3) -0.013(3) C16 0.045(4) 0.036(3) 0.047(4) -0.009(3) 0.025(3) -0.005(3) C17 0.029(3) 0.037(3) 0.030(3) -0.003(2) 0.013(2) -0.005(2) C18 0.069(5) 0.099(6) 0.048(4) -0.004(4) 0.036(4) 0.019(5) C19 0.035(4) 0.072(5) 0.061(4) -0.020(4) 0.013(3) 0.000(3) C20 0.032(3) 0.023(3) 0.015(2) -0.0002(19) 0.004(2) 0.005(2) C21 0.039(3) 0.033(3) 0.025(3) 0.004(2) 0.010(2) 0.014(3) C22 0.057(4) 0.038(3) 0.044(4) 0.010(3) 0.028(3) 0.024(3) C23 0.069(5) 0.026(3) 0.049(4) -0.002(3) 0.030(4) 0.010(3) C24 0.054(4) 0.026(3) 0.049(4) -0.004(3) 0.022(3) -0.006(3) C25 0.039(3) 0.021(3) 0.024(3) 0.003(2) 0.010(2) 0.003(2) C26 0.036(3) 0.046(4) 0.047(4) 0.001(3) 0.022(3) 0.009(3) C27 0.044(4) 0.070(5) 0.079(5) 0.018(4) 0.031(4) 0.007(4) C28 0.042(4) 0.092(6) 0.059(5) 0.021(4) 0.019(4) 0.020(4) C29 0.030(3) 0.025(3) 0.029(3) 0.001(2) 0.006(2) -0.002(2) C30 0.044(4) 0.035(3) 0.038(3) 0.007(3) 0.016(3) 0.004(3) C31 0.031(3) 0.051(4) 0.036(3) 0.005(3) 0.004(3) 0.003(3) C32 0.023(3) 0.009(2) 0.016(3) 0.0018(16) -0.002(2) 0.0041(16) C33 0.024(3) 0.039(3) 0.020(3) -0.004(2) 0.007(2) -0.005(2) C34 0.030(3) 0.033(3) 0.012(3) 0.001(2) 0.007(2) 0.000(2) _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 C2 1.957(6) . ? Au1 C3 2.005(6) . ? C1 C2 1.207(9) . ? C1 C32 1.481(8) . ? C3 N7 1.361(6) . ? C3 N4 1.363(6) . ? N4 C5 1.385(6) . ? N4 C8 1.446(6) . ? C5 C6 1.354(8) . ? C5 H5A 0.9500 . ? C6 N7 1.379(6) . ? C6 H6A 0.9500 . ? N7 C20 1.452(6) . ? C8 C9 1.396(7) . ? C8 C13 1.409(7) . ? C9 C10 1.394(7) . ? C9 C14 1.524(7) . ? C10 C11 1.380(7) . ? C10 H10A 0.9500 . ? C11 C12 1.384(8) . ? C11 H11A 0.9500 . ? C12 C13 1.400(7) . ? C12 H12A 0.9500 . ? C13 C17 1.522(7) . ? C14 C16 1.533(7) . ? C14 C15 1.535(8) . ? C14 H14A 1.0000 . ? C15 H15A 0.9800 . ? C15 H15B 0.9800 . ? C15 H15C 0.9800 . ? C16 H16A 0.9800 . ? C16 H16B 0.9800 . ? C16 H16C 0.9800 . ? C17 C19 1.506(8) . ? C17 C18 1.518(8) . ? C17 H17A 1.0000 . ? C18 H18A 0.9800 . ? C18 H18B 0.9800 . ? C18 H18C 0.9800 . ? C19 H19A 0.9800 . ? C19 H19B 0.9800 . ? C19 H19C 0.9800 . ? C20 C25 1.396(7) . ? C20 C21 1.400(7) . ? C21 C22 1.392(8) . ? C21 C26 1.520(8) . ? C22 C23 1.368(9) . ? C22 H22A 0.9500 . ? C23 C24 1.375(8) . ? C23 H23A 0.9500 . ? C24 C25 1.408(7) . ? C24 H24A 0.9500 . ? C25 C29 1.517(7) . ? C26 C27 1.504(8) . ? C26 C28 1.527(8) . ? C26 H26A 1.0000 . ? C27 H27A 0.9800 . ? C27 H27B 0.9800 . ? C27 H27C 0.9800 . ? C28 H28A 0.9800 . ? C28 H28B 0.9800 . ? C28 H28C 0.9800 . ? C29 C31 1.520(7) . ? C29 C30 1.531(7) . ? C29 H29A 1.0000 . ? C30 H30A 0.9800 . ? C30 H30B 0.9800 . ? C30 H30C 0.9800 . ? C31 H31A 0.9800 . ? C31 H31B 0.9800 . ? C31 H31C 0.9800 . ? C32 C34 1.379(8) . ? C32 C33 1.397(7) . ? C33 C34 1.379(8) 7_556 ? C33 H33A 0.9500 . ? C34 C33 1.379(8) 7_556 ? C34 H34A 0.9500 . ? O41 C45 1.4499(11) . ? O41 C42 1.4503(11) . ? C42 O41 1.4502(11) 2_556 ? C42 C43 1.5011(12) 2_556 ? C42 C43 1.5012(12) . ? C43 C44 1.4998(11) . ? C44 C45 1.5007(12) . ? C45 O41 1.4499(11) 2_556 ? C45 C44 1.5007(12) 2_556 ? 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 C2 Au1 C3 177.25(19) . . ? C2 C1 C32 179.0(5) . . ? C1 C2 Au1 178.4(5) . . ? N7 C3 N4 103.4(5) . . ? N7 C3 Au1 127.8(3) . . ? N4 C3 Au1 128.5(4) . . ? C3 N4 C5 111.6(4) . . ? C3 N4 C8 124.7(4) . . ? C5 N4 C8 123.7(4) . . ? C6 C5 N4 106.4(4) . . ? C6 C5 H5A 126.8 . . ? N4 C5 H5A 126.8 . . ? C5 C6 N7 106.5(4) . . ? C5 C6 H6A 126.7 . . ? N7 C6 H6A 126.7 . . ? C3 N7 C6 111.9(4) . . ? C3 N7 C20 123.8(4) . . ? C6 N7 C20 124.3(4) . . ? C9 C8 C13 122.8(5) . . ? C9 C8 N4 118.9(4) . . ? C13 C8 N4 118.3(4) . . ? C10 C9 C8 117.7(5) . . ? C10 C9 C14 119.4(5) . . ? C8 C9 C14 122.9(4) . . ? C11 C10 C9 120.7(5) . . ? C11 C10 H10A 119.6 . . ? C9 C10 H10A 119.6 . . ? C10 C11 C12 121.0(5) . . ? C10 C11 H11A 119.5 . . ? C12 C11 H11A 119.5 . . ? C11 C12 C13 120.6(5) . . ? C11 C12 H12A 119.7 . . ? C13 C12 H12A 119.7 . . ? C12 C13 C8 117.1(5) . . ? C12 C13 C17 120.5(5) . . ? C8 C13 C17 122.3(5) . . ? C9 C14 C16 111.3(4) . . ? C9 C14 C15 110.3(4) . . ? C16 C14 C15 111.8(5) . . ? C9 C14 H14A 107.7 . . ? C16 C14 H14A 107.7 . . ? C15 C14 H14A 107.7 . . ? C14 C15 H15A 109.5 . . ? C14 C15 H15B 109.5 . . ? H15A C15 H15B 109.5 . . ? C14 C15 H15C 109.5 . . ? H15A C15 H15C 109.5 . . ? H15B C15 H15C 109.5 . . ? C14 C16 H16A 109.5 . . ? C14 C16 H16B 109.5 . . ? H16A C16 H16B 109.5 . . ? C14 C16 H16C 109.5 . . ? H16A C16 H16C 109.5 . . ? H16B C16 H16C 109.5 . . ? C19 C17 C13 112.4(5) . . ? C19 C17 C18 110.8(5) . . ? C13 C17 C18 109.7(5) . . ? C19 C17 H17A 107.9 . . ? C13 C17 H17A 107.9 . . ? C18 C17 H17A 107.9 . . ? C17 C18 H18A 109.5 . . ? C17 C18 H18B 109.5 . . ? H18A C18 H18B 109.5 . . ? C17 C18 H18C 109.5 . . ? H18A C18 H18C 109.5 . . ? H18B C18 H18C 109.5 . . ? C17 C19 H19A 109.5 . . ? C17 C19 H19B 109.5 . . ? H19A C19 H19B 109.5 . . ? C17 C19 H19C 109.5 . . ? H19A C19 H19C 109.5 . . ? H19B C19 H19C 109.5 . . ? C25 C20 C21 123.5(5) . . ? C25 C20 N7 118.1(4) . . ? C21 C20 N7 118.4(5) . . ? C22 C21 C20 117.4(5) . . ? C22 C21 C26 121.0(5) . . ? C20 C21 C26 121.6(5) . . ? C23 C22 C21 120.4(5) . . ? C23 C22 H22A 119.8 . . ? C21 C22 H22A 119.8 . . ? C22 C23 C24 121.6(6) . . ? C22 C23 H23A 119.2 . . ? C24 C23 H23A 119.2 . . ? C23 C24 C25 120.8(6) . . ? C23 C24 H24A 119.6 . . ? C25 C24 H24A 119.6 . . ? C20 C25 C24 116.3(5) . . ? C20 C25 C29 122.9(4) . . ? C24 C25 C29 120.8(5) . . ? C27 C26 C21 110.8(5) . . ? C27 C26 C28 110.8(5) . . ? C21 C26 C28 112.6(5) . . ? C27 C26 H26A 107.5 . . ? C21 C26 H26A 107.5 . . ? C28 C26 H26A 107.5 . . ? C26 C27 H27A 109.5 . . ? C26 C27 H27B 109.5 . . ? H27A C27 H27B 109.5 . . ? C26 C27 H27C 109.5 . . ? H27A C27 H27C 109.5 . . ? H27B C27 H27C 109.5 . . ? C26 C28 H28A 109.5 . . ? C26 C28 H28B 109.5 . . ? H28A C28 H28B 109.5 . . ? C26 C28 H28C 109.5 . . ? H28A C28 H28C 109.5 . . ? H28B C28 H28C 109.5 . . ? C25 C29 C31 111.7(4) . . ? C25 C29 C30 110.7(4) . . ? C31 C29 C30 111.8(5) . . ? C25 C29 H29A 107.5 . . ? C31 C29 H29A 107.5 . . ? C30 C29 H29A 107.5 . . ? C29 C30 H30A 109.5 . . ? C29 C30 H30B 109.5 . . ? H30A C30 H30B 109.5 . . ? C29 C30 H30C 109.5 . . ? H30A C30 H30C 109.5 . . ? H30B C30 H30C 109.5 . . ? C29 C31 H31A 109.5 . . ? C29 C31 H31B 109.5 . . ? H31A C31 H31B 109.5 . . ? C29 C31 H31C 109.5 . . ? H31A C31 H31C 109.5 . . ? H31B C31 H31C 109.5 . . ? C34 C32 C33 118.6(5) . . ? C34 C32 C1 120.6(5) . . ? C33 C32 C1 120.8(5) . . ? C34 C33 C32 120.2(5) 7_556 . ? C34 C33 H33A 119.9 7_556 . ? C32 C33 H33A 119.9 . . ? C33 C34 C32 121.2(5) 7_556 . ? C33 C34 H34A 119.4 7_556 . ? C32 C34 H34A 119.4 . . ? C45 O41 C42 98.5(15) . . ? O41 C42 C43 113.2(13) 2_556 2_556 ? O41 C42 C43 113.2(13) . . ? C44 C43 C42 90.0(9) . . ? C43 C44 C45 110.4(10) . . ? O41 C45 C44 106.5(14) 2_556 2_556 ? O41 C45 C44 106.5(14) . . ? loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag N7 C3 N4 C5 1.6(6) . . . . ? Au1 C3 N4 C5 -172.0(4) . . . . ? N7 C3 N4 C8 -177.2(4) . . . . ? Au1 C3 N4 C8 9.3(7) . . . . ? C3 N4 C5 C6 -1.3(5) . . . . ? C8 N4 C5 C6 177.5(4) . . . . ? N4 C5 C6 N7 0.4(5) . . . . ? N4 C3 N7 C6 -1.3(6) . . . . ? Au1 C3 N7 C6 172.3(4) . . . . ? N4 C3 N7 C20 177.4(4) . . . . ? Au1 C3 N7 C20 -9.0(7) . . . . ? C5 C6 N7 C3 0.6(5) . . . . ? C5 C6 N7 C20 -178.1(4) . . . . ? C3 N4 C8 C9 -96.6(6) . . . . ? C5 N4 C8 C9 84.8(6) . . . . ? C3 N4 C8 C13 84.7(6) . . . . ? C5 N4 C8 C13 -93.9(5) . . . . ? C13 C8 C9 C10 2.3(7) . . . . ? N4 C8 C9 C10 -176.3(4) . . . . ? C13 C8 C9 C14 -175.4(5) . . . . ? N4 C8 C9 C14 5.9(7) . . . . ? C8 C9 C10 C11 -0.1(7) . . . . ? C14 C9 C10 C11 177.7(5) . . . . ? C9 C10 C11 C12 -1.5(8) . . . . ? C10 C11 C12 C13 0.9(8) . . . . ? C11 C12 C13 C8 1.2(7) . . . . ? C11 C12 C13 C17 -176.0(5) . . . . ? C9 C8 C13 C12 -2.9(7) . . . . ? N4 C8 C13 C12 175.8(4) . . . . ? C9 C8 C13 C17 174.3(4) . . . . ? N4 C8 C13 C17 -7.1(7) . . . . ? C10 C9 C14 C16 58.4(6) . . . . ? C8 C9 C14 C16 -123.9(5) . . . . ? C10 C9 C14 C15 -66.3(6) . . . . ? C8 C9 C14 C15 111.4(5) . . . . ? C12 C13 C17 C19 -58.5(7) . . . . ? C8 C13 C17 C19 124.5(6) . . . . ? C12 C13 C17 C18 65.4(7) . . . . ? C8 C13 C17 C18 -111.7(6) . . . . ? C3 N7 C20 C25 89.5(6) . . . . ? C6 N7 C20 C25 -91.9(6) . . . . ? C3 N7 C20 C21 -91.8(6) . . . . ? C6 N7 C20 C21 86.8(6) . . . . ? C25 C20 C21 C22 0.7(8) . . . . ? N7 C20 C21 C22 -177.9(4) . . . . ? C25 C20 C21 C26 -177.4(5) . . . . ? N7 C20 C21 C26 4.0(7) . . . . ? C20 C21 C22 C23 0.0(8) . . . . ? C26 C21 C22 C23 178.1(5) . . . . ? C21 C22 C23 C24 -0.5(9) . . . . ? C22 C23 C24 C25 0.4(10) . . . . ? C21 C20 C25 C24 -0.8(8) . . . . ? N7 C20 C25 C24 177.8(5) . . . . ? C21 C20 C25 C29 178.2(5) . . . . ? N7 C20 C25 C29 -3.1(7) . . . . ? C23 C24 C25 C20 0.3(8) . . . . ? C23 C24 C25 C29 -178.8(5) . . . . ? C22 C21 C26 C27 -84.8(7) . . . . ? C20 C21 C26 C27 93.2(6) . . . . ? C22 C21 C26 C28 39.9(8) . . . . ? C20 C21 C26 C28 -142.0(5) . . . . ? C20 C25 C29 C31 -117.3(6) . . . . ? C24 C25 C29 C31 61.8(7) . . . . ? C20 C25 C29 C30 117.4(5) . . . . ? C24 C25 C29 C30 -63.5(7) . . . . ? C34 C32 C33 C34 0.2(8) . . . 7_556 ? C1 C32 C33 C34 180.0(4) . . . 7_556 ? C33 C32 C34 C33 -0.2(8) . . . 7_556 ? C1 C32 C34 C33 -180.0(4) . . . 7_556 ? C44 O41 C42 O41 -84(3) 2_556 . . 2_556 ? C45 O41 C42 O41 0.003(5) . . . 2_556 ? C43 O41 C42 O41 -129.1(17) 2_556 . . 2_556 ? C44 O41 C42 C43 45(3) 2_556 . . 2_556 ? C45 O41 C42 C43 129.1(17) . . . 2_556 ? C44 O41 C42 C43 -125(3) 2_556 . . . ? C45 O41 C42 C43 -41.2(15) . . . . ? C43 O41 C42 C43 -170.3(7) 2_556 . . . ? O41 C42 C43 C44 -9.5(11) 2_556 . . . ? O41 C42 C43 C44 47.1(13) . . . . ? C43 C42 C43 C44 21.3(7) 2_556 . . . ? O41 C42 C43 O41 57(2) . . . 2_556 ? C43 C42 C43 O41 30.8(10) 2_556 . . 2_556 ? C42 C43 C44 O41 17.4(17) . . . 2_556 ? C42 C43 C44 C45 -34.2(13) . . . . ? O41 C43 C44 C45 -51.6(13) 2_556 . . . ? C44 O41 C45 O41 151(3) 2_556 . . 2_556 ? C42 O41 C45 O41 -0.003(6) . . . 2_556 ? C43 O41 C45 O41 66.5(11) 2_556 . . 2_556 ? C42 O41 C45 C44 -151(3) . . . 2_556 ? C43 O41 C45 C44 -85(3) 2_556 . . 2_556 ? C44 O41 C45 C44 165.2(15) 2_556 . . . ? C42 O41 C45 C44 13.9(16) . . . . ? C43 O41 C45 C44 80.4(17) 2_556 . . . ? O41 C44 C45 O41 -30(3) 2_556 . . . ? C43 C44 C45 O41 14.8(17) . . . . ? C43 C44 C45 O41 44.6(19) . . . 2_556 ? O41 C44 C45 C44 -20(2) 2_556 . . 2_556 ? C43 C44 C45 C44 24.6(9) . . . 2_556 ? _diffrn_measured_fraction_theta_max 0.978 _diffrn_reflns_theta_full 25.00 _diffrn_measured_fraction_theta_full 0.984 _refine_diff_density_max 4.029 _refine_diff_density_min -1.892 _refine_diff_density_rms 0.151 #=== data_3p _database_code_depnum_ccdc_archive 'CCDC 771219' #TrackingRef '- 3n3p3q.cif' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'C64 H76 Au2 N4,3(C4 H8 O)' _chemical_formula_sum 'C76 H100 Au2 N4 O3' _chemical_formula_weight 1511.53 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Au Au -2.0133 8.8022 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting Monoclinic _symmetry_space_group_name_H-M Cc 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 26.957(7) _cell_length_b 15.707(4) _cell_length_c 16.660(4) _cell_angle_alpha 90.00 _cell_angle_beta 96.742(8) _cell_angle_gamma 90.00 _cell_volume 7005(3) _cell_formula_units_Z 4 _cell_measurement_temperature 93(2) _cell_measurement_reflns_used 14328 _cell_measurement_theta_min 1.8 _cell_measurement_theta_max 28.8 _exptl_crystal_description Prism _exptl_crystal_colour Colorless _exptl_crystal_size_max 0.20 _exptl_crystal_size_mid 0.20 _exptl_crystal_size_min 0.10 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.433 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 3064 _exptl_absorpt_coefficient_mu 4.232 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.607 _exptl_absorpt_correction_T_max 1.000 _exptl_absorpt_process_details 'Jacobson, R. (1998) Private communication' _exptl_special_details ; ? ; _diffrn_ambient_temperature 93(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'rotating anode' _diffrn_radiation_monochromator confocal _diffrn_measurement_device_type CCD _diffrn_measurement_method '\w and \f scans' _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 21968 _diffrn_reflns_av_R_equivalents 0.0373 _diffrn_reflns_av_sigmaI/netI 0.0476 _diffrn_reflns_limit_h_min -26 _diffrn_reflns_limit_h_max 32 _diffrn_reflns_limit_k_min -18 _diffrn_reflns_limit_k_max 18 _diffrn_reflns_limit_l_min -16 _diffrn_reflns_limit_l_max 20 _diffrn_reflns_theta_min 2.00 _diffrn_reflns_theta_max 25.39 _reflns_number_total 9476 _reflns_number_gt 9224 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'CrystalClear (Rigaku Corp., 2004)' _computing_cell_refinement 'CrystalClear (Rigaku Corp., 2004)' _computing_data_reduction 'CrystalClear (Rigaku Corp., 2004)' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'Bruker SHELXTL' _computing_publication_material 'Bruker SHELXTL' _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^)+(0.0789P)^2^+37.0907P] 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 constr _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 0.452(10) _refine_ls_number_reflns 9476 _refine_ls_number_parameters 767 _refine_ls_number_restraints 2 _refine_ls_R_factor_all 0.0471 _refine_ls_R_factor_gt 0.0457 _refine_ls_wR_factor_ref 0.1180 _refine_ls_wR_factor_gt 0.1165 _refine_ls_goodness_of_fit_ref 1.044 _refine_ls_restrained_S_all 1.044 _refine_ls_shift/su_max 0.019 _refine_ls_shift/su_mean 0.002 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 0.138428(13) -0.09753(3) -0.025579(17) 0.02216(11) Uani 1 1 d . . . C1 C 0.2098(4) -0.2030(7) 0.1060(6) 0.027(2) Uani 1 1 d . . . Au2 Au 0.431991(13) -0.06734(2) 0.417670(16) 0.01996(11) Uani 1 1 d . . . C2 C 0.1770(4) -0.1650(8) 0.0628(6) 0.032(3) Uani 1 1 d . . . C3 C 0.3667(4) -0.1792(7) 0.2883(6) 0.025(2) Uani 1 1 d . . . C4 C 0.3961(4) -0.1370(7) 0.3301(6) 0.025(2) Uani 1 1 d . . . C5 C 0.2497(4) -0.2428(7) 0.1543(6) 0.026(2) Uani 1 1 d . . . C6 C 0.2885(4) -0.1929(7) 0.1955(6) 0.022(2) Uani 1 1 d . . . H6A H 0.2875 -0.1327 0.1907 0.027 Uiso 1 1 calc R . . C7 C 0.3285(4) -0.2321(7) 0.2435(6) 0.022(2) Uani 1 1 d . . . C8 C 0.3304(4) -0.3211(7) 0.2499(6) 0.030(2) Uani 1 1 d . . . H8A H 0.3574 -0.3480 0.2819 0.036 Uiso 1 1 calc R . . C9 C 0.2919(5) -0.3704(8) 0.2084(7) 0.035(3) Uani 1 1 d . . . H9A H 0.2931 -0.4307 0.2123 0.043 Uiso 1 1 calc R . . C10 C 0.2524(4) -0.3313(7) 0.1620(6) 0.031(2) Uani 1 1 d . . . H10A H 0.2266 -0.3654 0.1348 0.037 Uiso 1 1 calc R . . C11 C 0.1079(4) -0.0287(7) -0.1196(6) 0.021(2) Uani 1 1 d . . . N12 N 0.0591(3) -0.0131(6) -0.1444(5) 0.0227(18) Uani 1 1 d . . . C13 C 0.0539(5) 0.0342(8) -0.2157(6) 0.034(3) Uani 1 1 d . . . H13A H 0.0235 0.0523 -0.2453 0.040 Uiso 1 1 calc R . . C14 C 0.0999(4) 0.0493(8) -0.2347(7) 0.029(2) Uani 1 1 d . . . H14A H 0.1085 0.0805 -0.2799 0.034 Uiso 1 1 calc R . . N15 N 0.1330(3) 0.0104(5) -0.1751(4) 0.0217(17) Uani 1 1 d . . . C16 C 0.0185(4) -0.0496(7) -0.1055(6) 0.027(2) Uani 1 1 d . . . C17 C 0.0027(4) -0.0041(8) -0.0406(6) 0.029(2) Uani 1 1 d . . . C18 C -0.0360(4) -0.0413(9) -0.0036(7) 0.036(3) Uani 1 1 d . . . H18A H -0.0473 -0.0145 0.0419 0.043 Uiso 1 1 calc R . . C19 C -0.0580(5) -0.1174(8) -0.0329(8) 0.035(3) Uani 1 1 d . . . H19A H -0.0854 -0.1400 -0.0087 0.042 Uiso 1 1 calc R . . C20 C -0.0409(4) -0.1595(7) -0.0953(6) 0.029(2) Uani 1 1 d . . . H20A H -0.0560 -0.2121 -0.1127 0.035 Uiso 1 1 calc R . . C21 C -0.0015(4) -0.1272(8) -0.1351(6) 0.030(2) Uani 1 1 d . . . C22 C 0.0252(5) 0.0796(8) -0.0101(8) 0.035(3) Uani 1 1 d . . . H22A H 0.0502 0.0971 -0.0468 0.042 Uiso 1 1 calc R . . C23 C -0.0138(5) 0.1488(9) -0.0119(9) 0.050(3) Uani 1 1 d . . . H23A H -0.0313 0.1536 -0.0667 0.075 Uiso 1 1 calc R . . H23B H 0.0024 0.2031 0.0039 0.075 Uiso 1 1 calc R . . H23C H -0.0378 0.1345 0.0259 0.075 Uiso 1 1 calc R . . C24 C 0.0535(6) 0.0709(11) 0.0778(10) 0.046(4) Uani 1 1 d . . . H24A H 0.0677 0.1261 0.0955 0.069 Uiso 1 1 calc R . . H24B H 0.0803 0.0288 0.0777 0.069 Uiso 1 1 calc R . . H24C H 0.0299 0.0524 0.1149 0.069 Uiso 1 1 calc R . . C25 C 0.0165(4) -0.1714(7) -0.2043(7) 0.036(3) Uani 1 1 d . . . H25A H 0.0433 -0.1361 -0.2246 0.044 Uiso 1 1 calc R . . C26 C -0.0249(5) -0.1860(9) -0.2738(7) 0.041(3) Uani 1 1 d . . . H26A H -0.0392 -0.1311 -0.2924 0.062 Uiso 1 1 calc R . . H26B H -0.0510 -0.2218 -0.2551 0.062 Uiso 1 1 calc R . . H26C H -0.0110 -0.2145 -0.3185 0.062 Uiso 1 1 calc R . . C27 C 0.0394(6) -0.2605(10) -0.1760(9) 0.049(4) Uani 1 1 d . . . H27A H 0.0660 -0.2521 -0.1313 0.073 Uiso 1 1 calc R . . H27B H 0.0532 -0.2882 -0.2212 0.073 Uiso 1 1 calc R . . H27C H 0.0132 -0.2965 -0.1578 0.073 Uiso 1 1 calc R . . C28 C 0.1865(4) 0.0091(7) -0.1727(6) 0.023(2) Uani 1 1 d . . . C29 C 0.2086(4) -0.0648(7) -0.1992(6) 0.026(2) Uani 1 1 d . . . C30 C 0.2610(4) -0.0641(7) -0.1949(7) 0.030(2) Uani 1 1 d . . . H30A H 0.2776 -0.1133 -0.2114 0.036 Uiso 1 1 calc R . . C31 C 0.2885(4) 0.0048(7) -0.1680(6) 0.029(2) Uani 1 1 d . . . H31A H 0.3238 0.0032 -0.1670 0.034 Uiso 1 1 calc R . . C32 C 0.2658(4) 0.0776(7) -0.1419(7) 0.026(3) Uani 1 1 d . . . H32A H 0.2854 0.1257 -0.1238 0.032 Uiso 1 1 calc R . . C33 C 0.2137(5) 0.0794(7) -0.1425(8) 0.023(3) Uani 1 1 d . . . C34 C 0.1786(5) -0.1423(8) -0.2316(7) 0.039(3) Uani 1 1 d . . . H34A H 0.1426 -0.1315 -0.2257 0.046 Uiso 1 1 calc R . . C35 C 0.1833(5) -0.1555(9) -0.3210(7) 0.041(3) Uani 1 1 d . . . H35A H 0.1724 -0.1039 -0.3511 0.062 Uiso 1 1 calc R . . H35B H 0.1623 -0.2036 -0.3414 0.062 Uiso 1 1 calc R . . H35C H 0.2182 -0.1677 -0.3279 0.062 Uiso 1 1 calc R . . C36 C 0.1947(5) -0.2235(7) -0.1843(7) 0.039(3) Uani 1 1 d . . . H36A H 0.1915 -0.2148 -0.1269 0.059 Uiso 1 1 calc R . . H36B H 0.2296 -0.2363 -0.1909 0.059 Uiso 1 1 calc R . . H36C H 0.1734 -0.2710 -0.2050 0.059 Uiso 1 1 calc R . . C37 C 0.1879(4) 0.1603(7) -0.1155(6) 0.031(2) Uani 1 1 d . . . H37A H 0.1510 0.1532 -0.1300 0.037 Uiso 1 1 calc R . . C38 C 0.2036(6) 0.2419(8) -0.1550(11) 0.064(5) Uani 1 1 d . . . H38A H 0.1850 0.2901 -0.1361 0.096 Uiso 1 1 calc R . . H38B H 0.1964 0.2370 -0.2139 0.096 Uiso 1 1 calc R . . H38C H 0.2395 0.2510 -0.1405 0.096 Uiso 1 1 calc R . . C39 C 0.1982(7) 0.1664(11) -0.0232(8) 0.070(5) Uani 1 1 d . . . H39A H 0.1815 0.2168 -0.0045 0.106 Uiso 1 1 calc R . . H39B H 0.2343 0.1710 -0.0073 0.106 Uiso 1 1 calc R . . H39C H 0.1854 0.1153 0.0012 0.106 Uiso 1 1 calc R . . C41 C 0.4622(4) 0.0017(7) 0.5151(6) 0.026(2) Uani 1 1 d . . . N42 N 0.5103(3) 0.0164(6) 0.5461(5) 0.0236(19) Uani 1 1 d . . . C43 C 0.5128(4) 0.0655(7) 0.6147(6) 0.024(2) Uani 1 1 d . . . H43A H 0.5424 0.0851 0.6460 0.029 Uiso 1 1 calc R . . C44 C 0.4653(4) 0.0805(7) 0.6292(7) 0.028(3) Uani 1 1 d . . . H44A H 0.4550 0.1114 0.6734 0.033 Uiso 1 1 calc R . . N45 N 0.4347(3) 0.0421(5) 0.5671(5) 0.0211(17) Uani 1 1 d . . . C46 C 0.5530(4) -0.0165(7) 0.5102(6) 0.024(2) Uani 1 1 d . . . C47 C 0.5696(4) 0.0314(7) 0.4476(6) 0.028(2) Uani 1 1 d . . . C48 C 0.6117(4) -0.0012(8) 0.4153(7) 0.034(3) Uani 1 1 d . . . H48A H 0.6249 0.0290 0.3732 0.041 Uiso 1 1 calc R . . C49 C 0.6336(6) -0.0745(10) 0.4429(9) 0.045(4) Uani 1 1 d . . . H49A H 0.6611 -0.0958 0.4180 0.054 Uiso 1 1 calc R . . C50 C 0.6171(4) -0.1204(8) 0.5075(6) 0.033(3) Uani 1 1 d . . . H50A H 0.6337 -0.1709 0.5271 0.040 Uiso 1 1 calc R . . C51 C 0.5763(4) -0.0906(7) 0.5417(6) 0.023(2) Uani 1 1 d . . . C52 C 0.5430(5) 0.1103(7) 0.4128(7) 0.032(3) Uani 1 1 d . . . H52A H 0.5159 0.1238 0.4470 0.038 Uiso 1 1 calc R . . C53 C 0.5779(5) 0.1883(9) 0.4150(9) 0.049(3) Uani 1 1 d . . . H53A H 0.5937 0.1972 0.4704 0.073 Uiso 1 1 calc R . . H53B H 0.5585 0.2388 0.3968 0.073 Uiso 1 1 calc R . . H53C H 0.6037 0.1783 0.3793 0.073 Uiso 1 1 calc R . . C54 C 0.5189(6) 0.0973(9) 0.3277(9) 0.040(3) Uani 1 1 d . . . H54A H 0.4966 0.0479 0.3258 0.061 Uiso 1 1 calc R . . H54B H 0.5447 0.0874 0.2920 0.061 Uiso 1 1 calc R . . H54C H 0.4996 0.1481 0.3097 0.061 Uiso 1 1 calc R . . C55 C 0.5545(4) -0.1456(7) 0.6059(6) 0.029(2) Uani 1 1 d . . . H55A H 0.5328 -0.1075 0.6349 0.035 Uiso 1 1 calc R . . C56 C 0.5953(4) -0.1802(8) 0.6693(7) 0.037(3) Uani 1 1 d . . . H56A H 0.5799 -0.2144 0.7090 0.055 Uiso 1 1 calc R . . H56B H 0.6136 -0.1325 0.6968 0.055 Uiso 1 1 calc R . . H56C H 0.6184 -0.2157 0.6428 0.055 Uiso 1 1 calc R . . C57 C 0.5216(5) -0.2154(9) 0.5680(9) 0.046(3) Uani 1 1 d . . . H57A H 0.4961 -0.1909 0.5279 0.069 Uiso 1 1 calc R . . H57B H 0.5055 -0.2447 0.6099 0.069 Uiso 1 1 calc R . . H57C H 0.5419 -0.2561 0.5414 0.069 Uiso 1 1 calc R . . C58 C 0.3802(4) 0.0390(7) 0.5598(6) 0.023(2) Uani 1 1 d . . . C59 C 0.3585(4) -0.0350(7) 0.5843(6) 0.026(2) Uani 1 1 d . . . C60 C 0.3060(4) -0.0367(8) 0.5768(6) 0.030(2) Uani 1 1 d . . . H60A H 0.2894 -0.0852 0.5949 0.036 Uiso 1 1 calc R . . C61 C 0.2783(4) 0.0311(7) 0.5437(6) 0.028(2) Uani 1 1 d . . . H61A H 0.2428 0.0281 0.5378 0.033 Uiso 1 1 calc R . . C62 C 0.3012(5) 0.1030(8) 0.5190(7) 0.030(3) Uani 1 1 d . . . H62A H 0.2816 0.1490 0.4958 0.036 Uiso 1 1 calc R . . C63 C 0.3544(5) 0.1090(9) 0.5281(8) 0.032(3) Uani 1 1 d . . . C64 C 0.3881(4) -0.1106(7) 0.6196(6) 0.025(2) Uani 1 1 d . . . H64A H 0.4238 -0.1013 0.6111 0.031 Uiso 1 1 calc R . . C65 C 0.3857(5) -0.1151(10) 0.7104(7) 0.040(3) Uani 1 1 d . . . H65A H 0.3971 -0.0610 0.7354 0.061 Uiso 1 1 calc R . . H65B H 0.4072 -0.1614 0.7336 0.061 Uiso 1 1 calc R . . H65C H 0.3512 -0.1258 0.7207 0.061 Uiso 1 1 calc R . . C66 C 0.3705(5) -0.1943(9) 0.5758(8) 0.046(3) Uani 1 1 d . . . H66A H 0.3729 -0.1886 0.5179 0.069 Uiso 1 1 calc R . . H66B H 0.3358 -0.2059 0.5843 0.069 Uiso 1 1 calc R . . H66C H 0.3918 -0.2415 0.5977 0.069 Uiso 1 1 calc R . . C67 C 0.3794(4) 0.1890(7) 0.4990(6) 0.027(2) Uani 1 1 d . . . H67A H 0.4136 0.1927 0.5294 0.032 Uiso 1 1 calc R . . C68 C 0.3522(5) 0.2704(8) 0.5147(8) 0.049(3) Uani 1 1 d . . . H68A H 0.3492 0.2752 0.5726 0.074 Uiso 1 1 calc R . . H68B H 0.3187 0.2694 0.4844 0.074 Uiso 1 1 calc R . . H68C H 0.3709 0.3192 0.4973 0.074 Uiso 1 1 calc R . . C69 C 0.3857(5) 0.1787(9) 0.4097(7) 0.044(3) Uani 1 1 d . . . H69A H 0.4020 0.2294 0.3908 0.066 Uiso 1 1 calc R . . H69B H 0.3528 0.1717 0.3785 0.066 Uiso 1 1 calc R . . H69C H 0.4062 0.1285 0.4026 0.066 Uiso 1 1 calc R . . O70 O 0.4371(5) 0.4260(8) 0.2646(10) 0.089(5) Uani 1 1 d . . . C71 C 0.4160(6) 0.3570(13) 0.2197(11) 0.079(6) Uani 1 1 d . . . H71A H 0.4341 0.3039 0.2363 0.095 Uiso 1 1 calc R . . H71B H 0.4178 0.3663 0.1614 0.095 Uiso 1 1 calc R . . C72 C 0.3617(6) 0.3507(10) 0.2362(8) 0.057(4) Uani 1 1 d . . . H72A H 0.3387 0.3631 0.1868 0.069 Uiso 1 1 calc R . . H72B H 0.3542 0.2933 0.2562 0.069 Uiso 1 1 calc R . . C73 C 0.3576(6) 0.4157(10) 0.2987(9) 0.052(4) Uani 1 1 d . . . H73A H 0.3632 0.3906 0.3535 0.063 Uiso 1 1 calc R . . H73B H 0.3244 0.4435 0.2914 0.063 Uiso 1 1 calc R . . C74 C 0.3985(7) 0.4781(12) 0.2853(13) 0.084(6) Uani 1 1 d . . . H74A H 0.3873 0.5183 0.2411 0.101 Uiso 1 1 calc R . . H74B H 0.4092 0.5109 0.3351 0.101 Uiso 1 1 calc R . . O75 O 0.3256(4) 0.4224(7) 0.0454(6) 0.062(3) Uani 1 1 d . . . C76 C 0.2948(6) 0.3791(9) -0.0169(9) 0.056(4) Uani 1 1 d . . . H76A H 0.2750 0.3347 0.0071 0.067 Uiso 1 1 calc R . . H76B H 0.3159 0.3508 -0.0538 0.067 Uiso 1 1 calc R . . C77 C 0.2607(6) 0.4406(9) -0.0631(10) 0.057(4) Uani 1 1 d . . . H77A H 0.2253 0.4278 -0.0571 0.069 Uiso 1 1 calc R . . H77B H 0.2652 0.4400 -0.1212 0.069 Uiso 1 1 calc R . . C78 C 0.2764(5) 0.5264(10) -0.0244(8) 0.053(4) Uani 1 1 d . . . H78A H 0.2771 0.5715 -0.0658 0.064 Uiso 1 1 calc R . . H78B H 0.2538 0.5439 0.0152 0.064 Uiso 1 1 calc R . . C79 C 0.3272(5) 0.5083(12) 0.0158(9) 0.064(4) Uani 1 1 d . . . H79A H 0.3521 0.5135 -0.0231 0.077 Uiso 1 1 calc R . . H79B H 0.3361 0.5485 0.0609 0.077 Uiso 1 1 calc R . . O80 O 0.6325(3) 0.1222(7) 0.6551(6) 0.050(2) Uani 1 1 d . . . C81 C 0.6714(6) 0.1019(10) 0.6085(8) 0.051(4) Uani 1 1 d . . . H81A H 0.6773 0.1493 0.5716 0.061 Uiso 1 1 calc R . . H81B H 0.6632 0.0499 0.5760 0.061 Uiso 1 1 calc R . . C82 C 0.7178(6) 0.0870(11) 0.6713(10) 0.062(4) Uani 1 1 d . . . H82A H 0.7421 0.0483 0.6499 0.074 Uiso 1 1 calc R . . H82B H 0.7346 0.1413 0.6879 0.074 Uiso 1 1 calc R . . C83 C 0.6956(5) 0.0479(9) 0.7382(8) 0.047(3) Uani 1 1 d . . . H83A H 0.7099 0.0729 0.7904 0.056 Uiso 1 1 calc R . . H83B H 0.7018 -0.0143 0.7398 0.056 Uiso 1 1 calc R . . C84 C 0.6399(5) 0.0664(8) 0.7222(9) 0.048(3) Uani 1 1 d . . . H84A H 0.6210 0.0129 0.7103 0.058 Uiso 1 1 calc R . . H84B H 0.6280 0.0933 0.7702 0.058 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 0.0124(2) 0.0349(2) 0.01859(18) 0.00317(16) -0.00057(14) -0.00286(17) C1 0.019(5) 0.043(6) 0.021(5) 0.003(5) 0.008(5) -0.015(5) Au2 0.01197(19) 0.0307(2) 0.01698(18) -0.00271(15) 0.00072(14) 0.00141(16) C2 0.018(5) 0.051(7) 0.025(5) 0.000(5) -0.002(5) -0.010(5) C3 0.016(5) 0.035(6) 0.022(5) -0.004(4) -0.005(4) -0.010(5) C4 0.021(5) 0.033(6) 0.024(5) 0.004(4) 0.013(4) 0.003(5) C5 0.021(6) 0.037(6) 0.020(5) 0.008(4) 0.006(5) 0.004(5) C6 0.019(5) 0.029(6) 0.020(4) -0.001(4) 0.004(4) -0.004(4) C7 0.014(5) 0.033(6) 0.018(5) 0.003(4) -0.003(4) 0.005(4) C8 0.026(6) 0.029(6) 0.032(5) 0.001(4) -0.010(5) 0.006(5) C9 0.037(7) 0.030(7) 0.038(6) 0.003(5) -0.005(5) 0.003(5) C10 0.031(6) 0.037(6) 0.026(5) -0.002(4) 0.005(5) 0.003(5) C11 0.015(5) 0.032(6) 0.016(4) 0.003(4) 0.008(4) 0.001(4) N12 0.012(4) 0.032(5) 0.023(4) 0.003(3) 0.000(3) -0.003(4) C13 0.032(7) 0.042(7) 0.023(5) 0.001(5) -0.008(5) 0.004(5) C14 0.019(6) 0.038(6) 0.028(6) 0.008(5) 0.000(5) -0.001(5) N15 0.019(4) 0.029(4) 0.017(4) 0.007(3) 0.000(3) -0.003(3) C16 0.013(5) 0.038(6) 0.031(6) 0.010(5) 0.002(5) 0.004(4) C17 0.011(5) 0.049(7) 0.027(5) 0.004(5) -0.004(4) 0.004(5) C18 0.023(6) 0.055(7) 0.032(6) 0.007(5) 0.013(5) 0.006(6) C19 0.022(7) 0.044(7) 0.041(7) -0.003(6) 0.014(6) -0.011(5) C20 0.016(5) 0.037(6) 0.034(6) -0.003(5) 0.000(4) -0.008(5) C21 0.020(6) 0.041(7) 0.027(6) 0.000(5) -0.007(5) -0.002(5) C22 0.022(6) 0.045(7) 0.039(7) 0.000(5) 0.008(6) 0.007(5) C23 0.044(8) 0.044(7) 0.064(9) 0.000(7) 0.009(7) 0.007(6) C24 0.028(9) 0.070(11) 0.037(8) 0.002(7) -0.011(7) -0.001(7) C25 0.029(6) 0.029(6) 0.050(7) -0.004(5) 0.002(6) -0.003(5) C26 0.038(7) 0.053(8) 0.034(6) -0.003(6) 0.008(5) -0.014(6) C27 0.047(9) 0.061(9) 0.039(7) -0.006(6) 0.006(7) 0.010(7) C28 0.014(5) 0.038(6) 0.016(4) 0.000(4) 0.001(4) 0.008(4) C29 0.018(6) 0.039(7) 0.021(5) -0.006(4) 0.000(5) -0.007(4) C30 0.024(6) 0.035(6) 0.032(6) -0.001(4) 0.012(5) 0.004(4) C31 0.010(5) 0.041(6) 0.033(6) 0.008(5) -0.002(4) -0.003(4) C32 0.013(6) 0.039(6) 0.025(6) 0.005(4) -0.007(5) -0.010(5) C33 0.019(7) 0.030(6) 0.023(6) -0.001(5) 0.015(5) -0.011(5) C34 0.033(7) 0.043(7) 0.042(7) -0.013(6) 0.012(6) -0.003(5) C35 0.038(7) 0.053(8) 0.033(6) -0.010(5) 0.003(5) -0.007(6) C36 0.056(8) 0.025(6) 0.036(6) 0.003(5) 0.004(6) -0.009(6) C37 0.023(6) 0.044(6) 0.027(5) 0.001(5) 0.009(5) -0.005(5) C38 0.065(11) 0.031(7) 0.106(13) 0.004(7) 0.054(10) 0.007(7) C39 0.097(13) 0.079(11) 0.037(7) -0.006(7) 0.011(8) 0.053(10) C41 0.017(5) 0.038(6) 0.024(5) 0.008(4) 0.003(4) 0.003(5) N42 0.010(4) 0.037(5) 0.023(4) -0.008(4) -0.001(3) -0.005(4) C43 0.019(6) 0.036(6) 0.017(5) -0.012(4) -0.005(4) 0.005(4) C44 0.023(6) 0.044(6) 0.016(5) -0.010(5) 0.002(5) 0.004(5) N45 0.010(4) 0.034(5) 0.021(4) -0.003(3) 0.005(3) -0.004(4) C46 0.017(5) 0.033(6) 0.021(5) -0.008(4) -0.002(4) -0.002(4) C47 0.015(5) 0.035(6) 0.034(6) -0.007(5) 0.005(5) -0.001(4) C48 0.020(6) 0.054(8) 0.030(6) -0.001(5) 0.006(5) -0.003(5) C49 0.021(7) 0.081(11) 0.032(7) -0.006(6) 0.003(6) 0.002(6) C50 0.023(6) 0.054(7) 0.023(5) -0.010(5) 0.007(5) 0.008(5) C51 0.017(5) 0.035(6) 0.015(5) -0.002(4) -0.003(4) 0.003(4) C52 0.029(7) 0.038(6) 0.030(6) 0.010(5) 0.008(5) 0.002(5) C53 0.035(7) 0.046(8) 0.067(9) -0.006(7) 0.013(7) -0.002(6) C54 0.029(8) 0.048(9) 0.046(9) -0.002(6) 0.008(7) -0.004(6) C55 0.020(5) 0.045(7) 0.023(5) 0.007(5) 0.003(4) 0.002(5) C56 0.031(6) 0.046(7) 0.031(6) 0.007(5) -0.004(5) 0.011(5) C57 0.041(8) 0.049(8) 0.050(8) -0.002(7) 0.009(7) -0.015(7) C58 0.013(5) 0.043(6) 0.014(5) -0.001(4) 0.006(4) 0.002(5) C59 0.023(6) 0.037(6) 0.017(5) -0.004(4) 0.005(4) -0.001(5) C60 0.021(6) 0.041(6) 0.029(5) -0.010(5) 0.012(5) -0.002(5) C61 0.014(5) 0.039(6) 0.028(5) -0.003(5) -0.004(4) -0.001(5) C62 0.021(6) 0.047(7) 0.024(6) -0.005(5) 0.010(5) 0.013(5) C63 0.017(7) 0.060(9) 0.019(6) -0.019(5) 0.006(5) 0.003(6) C64 0.019(6) 0.032(6) 0.028(6) -0.002(4) 0.014(5) -0.003(4) C65 0.028(7) 0.061(8) 0.033(7) 0.005(6) 0.003(6) 0.010(6) C66 0.052(9) 0.046(8) 0.037(7) 0.007(6) -0.003(6) 0.006(7) C67 0.013(5) 0.037(6) 0.030(5) 0.000(4) 0.004(4) 0.001(4) C68 0.049(9) 0.042(7) 0.062(8) -0.002(6) 0.025(7) 0.006(6) C69 0.053(8) 0.052(8) 0.031(6) -0.001(6) 0.017(6) -0.017(6) O70 0.043(7) 0.074(8) 0.149(13) -0.058(8) 0.007(8) -0.003(6) C71 0.064(11) 0.088(13) 0.092(13) -0.034(11) 0.032(10) -0.036(10) C72 0.063(10) 0.060(9) 0.046(8) 0.004(7) -0.001(7) -0.007(8) C73 0.054(10) 0.058(9) 0.042(8) -0.006(7) -0.008(7) 0.008(7) C74 0.061(11) 0.076(13) 0.113(15) -0.053(12) -0.004(11) 0.007(10) O75 0.065(7) 0.060(6) 0.059(6) 0.021(5) -0.003(5) -0.020(5) C76 0.060(10) 0.034(7) 0.071(10) 0.003(7) -0.002(8) 0.000(7) C77 0.057(10) 0.054(9) 0.061(9) -0.005(7) 0.005(8) 0.001(7) C78 0.048(8) 0.065(9) 0.047(8) 0.002(7) 0.012(7) -0.007(7) C79 0.029(7) 0.098(13) 0.062(9) 0.017(9) -0.008(7) -0.008(8) O80 0.037(5) 0.055(6) 0.059(6) 0.006(5) 0.001(5) 0.000(5) C81 0.045(9) 0.069(10) 0.038(7) -0.001(6) 0.006(7) 0.012(7) C82 0.041(9) 0.077(10) 0.069(11) -0.006(8) 0.016(8) 0.018(8) C83 0.040(8) 0.056(8) 0.044(7) 0.000(6) 0.006(6) 0.010(6) C84 0.053(9) 0.035(7) 0.054(9) 0.006(6) -0.004(7) -0.010(6) _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 C11 1.998(10) . ? Au1 C2 2.003(12) . ? C1 C2 1.228(16) . ? C1 C5 1.410(16) . ? Au2 C4 1.982(11) . ? Au2 C41 2.040(11) . ? C3 C4 1.193(15) . ? C3 C7 1.457(15) . ? C5 C10 1.398(16) . ? C5 C6 1.419(16) . ? C6 C7 1.406(15) . ? C6 H6A 0.9500 . ? C7 C8 1.403(15) . ? C8 C9 1.408(16) . ? C8 H8A 0.9500 . ? C9 C10 1.384(16) . ? C9 H9A 0.9500 . ? C10 H10A 0.9500 . ? C11 N15 1.355(12) . ? C11 N12 1.356(12) . ? N12 C13 1.394(14) . ? N12 C16 1.452(13) . ? C13 C14 1.337(17) . ? C13 H13A 0.9500 . ? C14 N15 1.394(14) . ? C14 H14A 0.9500 . ? N15 C28 1.440(12) . ? C16 C21 1.399(17) . ? C16 C17 1.403(15) . ? C17 C18 1.398(15) . ? C17 C22 1.512(17) . ? C18 C19 1.397(18) . ? C18 H18A 0.9500 . ? C19 C20 1.358(16) . ? C19 H19A 0.9500 . ? C20 C21 1.412(15) . ? C20 H20A 0.9500 . ? C21 C25 1.476(16) . ? C22 C23 1.510(18) . ? C22 C24 1.57(2) . ? C22 H22A 1.0000 . ? C23 H23A 0.9800 . ? C23 H23B 0.9800 . ? C23 H23C 0.9800 . ? C24 H24A 0.9800 . ? C24 H24B 0.9800 . ? C24 H24C 0.9800 . ? C25 C26 1.529(17) . ? C25 C27 1.579(18) . ? C25 H25A 1.0000 . ? C26 H26A 0.9800 . ? C26 H26B 0.9800 . ? C26 H26C 0.9800 . ? C27 H27A 0.9800 . ? C27 H27B 0.9800 . ? C27 H27C 0.9800 . ? C28 C33 1.387(16) . ? C28 C29 1.399(15) . ? C29 C30 1.406(16) . ? C29 C34 1.525(16) . ? C30 C31 1.358(15) . ? C30 H30A 0.9500 . ? C31 C32 1.391(16) . ? C31 H31A 0.9500 . ? C32 C33 1.403(18) . ? C32 H32A 0.9500 . ? C33 C37 1.541(16) . ? C34 C35 1.524(15) . ? C34 C36 1.534(17) . ? C34 H34A 1.0000 . ? C35 H35A 0.9800 . ? C35 H35B 0.9800 . ? C35 H35C 0.9800 . ? C36 H36A 0.9800 . ? C36 H36B 0.9800 . ? C36 H36C 0.9800 . ? C37 C38 1.524(16) . ? C37 C39 1.533(16) . ? C37 H37A 1.0000 . ? C38 H38A 0.9800 . ? C38 H38B 0.9800 . ? C38 H38C 0.9800 . ? C39 H39A 0.9800 . ? C39 H39B 0.9800 . ? C39 H39C 0.9800 . ? C41 N45 1.362(13) . ? C41 N42 1.360(13) . ? N42 C43 1.374(13) . ? N42 C46 1.452(13) . ? C43 C44 1.353(16) . ? C43 H43A 0.9500 . ? C44 N45 1.384(14) . ? C44 H44A 0.9500 . ? N45 C58 1.460(13) . ? C46 C51 1.395(15) . ? C46 C47 1.400(15) . ? C47 C48 1.409(15) . ? C47 C52 1.511(16) . ? C48 C49 1.350(19) . ? C48 H48A 0.9500 . ? C49 C50 1.412(18) . ? C49 H49A 0.9500 . ? C50 C51 1.377(15) . ? C50 H50A 0.9500 . ? C51 C55 1.544(14) . ? C52 C54 1.503(19) . ? C52 C53 1.542(17) . ? C52 H52A 1.0000 . ? C53 H53A 0.9800 . ? C53 H53B 0.9800 . ? C53 H53C 0.9800 . ? C54 H54A 0.9800 . ? C54 H54B 0.9800 . ? C54 H54C 0.9800 . ? C55 C57 1.501(17) . ? C55 C56 1.532(14) . ? C55 H55A 1.0000 . ? C56 H56A 0.9800 . ? C56 H56B 0.9800 . ? C56 H56C 0.9800 . ? C57 H57A 0.9800 . ? C57 H57B 0.9800 . ? C57 H57C 0.9800 . ? C58 C63 1.372(18) . ? C58 C59 1.385(15) . ? C59 C60 1.408(14) . ? C59 C64 1.510(16) . ? C60 C61 1.379(16) . ? C60 H60A 0.9500 . ? C61 C62 1.374(16) . ? C61 H61A 0.9500 . ? C62 C63 1.428(18) . ? C62 H62A 0.9500 . ? C63 C67 1.530(17) . ? C64 C65 1.523(15) . ? C64 C66 1.551(17) . ? C64 H64A 1.0000 . ? C65 H65A 0.9800 . ? C65 H65B 0.9800 . ? C65 H65C 0.9800 . ? C66 H66A 0.9800 . ? C66 H66B 0.9800 . ? C66 H66C 0.9800 . ? C67 C68 1.512(16) . ? C67 C69 1.524(14) . ? C67 H67A 1.0000 . ? C68 H68A 0.9800 . ? C68 H68B 0.9800 . ? C68 H68C 0.9800 . ? C69 H69A 0.9800 . ? C69 H69B 0.9800 . ? C69 H69C 0.9800 . ? O70 C74 1.398(19) . ? O70 C71 1.399(19) . ? C71 C72 1.52(2) . ? C71 H71A 0.9900 . ? C71 H71B 0.9900 . ? C72 C73 1.47(2) . ? C72 H72A 0.9900 . ? C72 H72B 0.9900 . ? C73 C74 1.51(2) . ? C73 H73A 0.9900 . ? C73 H73B 0.9900 . ? C74 H74A 0.9900 . ? C74 H74B 0.9900 . ? O75 C76 1.425(18) . ? O75 C79 1.44(2) . ? C76 C77 1.48(2) . ? C76 H76A 0.9900 . ? C76 H76B 0.9900 . ? C77 C78 1.53(2) . ? C77 H77A 0.9900 . ? C77 H77B 0.9900 . ? C78 C79 1.478(19) . ? C78 H78A 0.9900 . ? C78 H78B 0.9900 . ? C79 H79A 0.9900 . ? C79 H79B 0.9900 . ? O80 C81 1.412(17) . ? O80 C84 1.416(16) . ? C81 C82 1.55(2) . ? C81 H81A 0.9900 . ? C81 H81B 0.9900 . ? C82 C83 1.46(2) . ? C82 H82A 0.9900 . ? C82 H82B 0.9900 . ? C83 C84 1.523(19) . ? C83 H83A 0.9900 . ? C83 H83B 0.9900 . ? C84 H84A 0.9900 . ? C84 H84B 0.9900 . ? 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 C11 Au1 C2 172.9(4) . . ? C2 C1 C5 176.4(11) . . ? C4 Au2 C41 173.4(4) . . ? C1 C2 Au1 164.7(9) . . ? C4 C3 C7 175.1(10) . . ? C3 C4 Au2 165.8(8) . . ? C10 C5 C1 121.5(11) . . ? C10 C5 C6 118.4(10) . . ? C1 C5 C6 120.1(10) . . ? C7 C6 C5 120.5(10) . . ? C7 C6 H6A 119.8 . . ? C5 C6 H6A 119.8 . . ? C8 C7 C6 119.8(10) . . ? C8 C7 C3 120.8(9) . . ? C6 C7 C3 119.3(10) . . ? C7 C8 C9 119.6(10) . . ? C7 C8 H8A 120.2 . . ? C9 C8 H8A 120.2 . . ? C10 C9 C8 120.3(11) . . ? C10 C9 H9A 119.9 . . ? C8 C9 H9A 119.9 . . ? C9 C10 C5 121.4(11) . . ? C9 C10 H10A 119.3 . . ? C5 C10 H10A 119.3 . . ? N15 C11 N12 104.7(8) . . ? N15 C11 Au1 126.0(7) . . ? N12 C11 Au1 129.3(7) . . ? C11 N12 C13 110.6(8) . . ? C11 N12 C16 123.2(8) . . ? C13 N12 C16 125.9(9) . . ? C14 C13 N12 107.1(10) . . ? C14 C13 H13A 126.4 . . ? N12 C13 H13A 126.4 . . ? C13 C14 N15 106.6(10) . . ? C13 C14 H14A 126.7 . . ? N15 C14 H14A 126.7 . . ? C11 N15 C14 111.0(8) . . ? C11 N15 C28 123.5(8) . . ? C14 N15 C28 125.5(8) . . ? C21 C16 C17 125.1(10) . . ? C21 C16 N12 117.7(9) . . ? C17 C16 N12 117.2(10) . . ? C18 C17 C16 115.9(11) . . ? C18 C17 C22 120.4(10) . . ? C16 C17 C22 123.7(10) . . ? C19 C18 C17 120.8(11) . . ? C19 C18 H18A 119.6 . . ? C17 C18 H18A 119.6 . . ? C20 C19 C18 121.0(10) . . ? C20 C19 H19A 119.5 . . ? C18 C19 H19A 119.5 . . ? C19 C20 C21 121.8(11) . . ? C19 C20 H20A 119.1 . . ? C21 C20 H20A 119.1 . . ? C16 C21 C20 115.3(10) . . ? C16 C21 C25 122.5(10) . . ? C20 C21 C25 122.2(11) . . ? C23 C22 C17 111.5(11) . . ? C23 C22 C24 109.9(12) . . ? C17 C22 C24 111.7(11) . . ? C23 C22 H22A 107.8 . . ? C17 C22 H22A 107.9 . . ? C24 C22 H22A 107.9 . . ? C22 C23 H23A 109.5 . . ? C22 C23 H23B 109.5 . . ? H23A C23 H23B 109.5 . . ? C22 C23 H23C 109.5 . . ? H23A C23 H23C 109.5 . . ? H23B C23 H23C 109.5 . . ? C22 C24 H24A 109.5 . . ? C22 C24 H24B 109.5 . . ? H24A C24 H24B 109.5 . . ? C22 C24 H24C 109.5 . . ? H24A C24 H24C 109.5 . . ? H24B C24 H24C 109.5 . . ? C21 C25 C26 112.6(10) . . ? C21 C25 C27 109.6(10) . . ? C26 C25 C27 108.6(10) . . ? C21 C25 H25A 108.7 . . ? C26 C25 H25A 108.7 . . ? C27 C25 H25A 108.7 . . ? C25 C26 H26A 109.5 . . ? C25 C26 H26B 109.5 . . ? H26A C26 H26B 109.5 . . ? C25 C26 H26C 109.5 . . ? H26A C26 H26C 109.5 . . ? H26B C26 H26C 109.5 . . ? C25 C27 H27A 109.5 . . ? C25 C27 H27B 109.5 . . ? H27A C27 H27B 109.5 . . ? C25 C27 H27C 109.5 . . ? H27A C27 H27C 109.5 . . ? H27B C27 H27C 109.5 . . ? C33 C28 C29 123.3(10) . . ? C33 C28 N15 119.0(9) . . ? C29 C28 N15 117.7(9) . . ? C28 C29 C30 116.1(9) . . ? C28 C29 C34 123.1(10) . . ? C30 C29 C34 120.8(10) . . ? C31 C30 C29 121.9(10) . . ? C31 C30 H30A 119.0 . . ? C29 C30 H30A 119.0 . . ? C30 C31 C32 121.0(10) . . ? C30 C31 H31A 119.5 . . ? C32 C31 H31A 119.5 . . ? C31 C32 C33 119.4(10) . . ? C31 C32 H32A 120.3 . . ? C33 C32 H32A 120.3 . . ? C28 C33 C32 118.2(11) . . ? C28 C33 C37 121.6(10) . . ? C32 C33 C37 120.1(10) . . ? C35 C34 C29 110.7(10) . . ? C35 C34 C36 109.7(10) . . ? C29 C34 C36 112.0(10) . . ? C35 C34 H34A 108.1 . . ? C29 C34 H34A 108.1 . . ? C36 C34 H34A 108.1 . . ? C34 C35 H35A 109.5 . . ? C34 C35 H35B 109.5 . . ? H35A C35 H35B 109.5 . . ? C34 C35 H35C 109.5 . . ? H35A C35 H35C 109.5 . . ? H35B C35 H35C 109.5 . . ? C34 C36 H36A 109.5 . . ? C34 C36 H36B 109.5 . . ? H36A C36 H36B 109.5 . . ? C34 C36 H36C 109.5 . . ? H36A C36 H36C 109.5 . . ? H36B C36 H36C 109.5 . . ? C38 C37 C39 110.7(12) . . ? C38 C37 C33 114.1(9) . . ? C39 C37 C33 108.0(10) . . ? C38 C37 H37A 107.9 . . ? C39 C37 H37A 107.9 . . ? C33 C37 H37A 107.9 . . ? C37 C38 H38A 109.5 . . ? C37 C38 H38B 109.5 . . ? H38A C38 H38B 109.5 . . ? C37 C38 H38C 109.5 . . ? H38A C38 H38C 109.5 . . ? H38B C38 H38C 109.5 . . ? C37 C39 H39A 109.5 . . ? C37 C39 H39B 109.5 . . ? H39A C39 H39B 109.5 . . ? C37 C39 H39C 109.5 . . ? H39A C39 H39C 109.5 . . ? H39B C39 H39C 109.5 . . ? N45 C41 N42 104.2(9) . . ? N45 C41 Au2 123.9(7) . . ? N42 C41 Au2 131.8(7) . . ? C41 N42 C43 111.3(8) . . ? C41 N42 C46 123.4(8) . . ? C43 N42 C46 125.3(8) . . ? C44 C43 N42 107.0(9) . . ? C44 C43 H43A 126.5 . . ? N42 C43 H43A 126.5 . . ? C43 C44 N45 106.5(9) . . ? C43 C44 H44A 126.7 . . ? N45 C44 H44A 126.7 . . ? C41 N45 C44 111.0(8) . . ? C41 N45 C58 123.3(8) . . ? C44 N45 C58 125.6(8) . . ? C51 C46 C47 124.0(9) . . ? C51 C46 N42 119.0(9) . . ? C47 C46 N42 116.9(9) . . ? C46 C47 C48 115.5(10) . . ? C46 C47 C52 123.2(9) . . ? C48 C47 C52 121.2(10) . . ? C49 C48 C47 121.4(11) . . ? C49 C48 H48A 119.3 . . ? C47 C48 H48A 119.3 . . ? C48 C49 C50 122.0(12) . . ? C48 C49 H49A 119.0 . . ? C50 C49 H49A 119.0 . . ? C51 C50 C49 118.7(12) . . ? C51 C50 H50A 120.6 . . ? C49 C50 H50A 120.6 . . ? C50 C51 C46 118.3(10) . . ? C50 C51 C55 118.9(10) . . ? C46 C51 C55 122.5(9) . . ? C54 C52 C47 112.6(10) . . ? C54 C52 C53 109.0(10) . . ? C47 C52 C53 112.4(11) . . ? C54 C52 H52A 107.5 . . ? C47 C52 H52A 107.5 . . ? C53 C52 H52A 107.5 . . ? C52 C53 H53A 109.5 . . ? C52 C53 H53B 109.5 . . ? H53A C53 H53B 109.5 . . ? C52 C53 H53C 109.5 . . ? H53A C53 H53C 109.5 . . ? H53B C53 H53C 109.5 . . ? C52 C54 H54A 109.5 . . ? C52 C54 H54B 109.5 . . ? H54A C54 H54B 109.5 . . ? C52 C54 H54C 109.5 . . ? H54A C54 H54C 109.5 . . ? H54B C54 H54C 109.5 . . ? C57 C55 C56 111.9(11) . . ? C57 C55 C51 111.7(9) . . ? C56 C55 C51 112.1(9) . . ? C57 C55 H55A 106.9 . . ? C56 C55 H55A 106.9 . . ? C51 C55 H55A 106.9 . . ? C55 C56 H56A 109.5 . . ? C55 C56 H56B 109.5 . . ? H56A C56 H56B 109.5 . . ? C55 C56 H56C 109.5 . . ? H56A C56 H56C 109.5 . . ? H56B C56 H56C 109.5 . . ? C55 C57 H57A 109.5 . . ? C55 C57 H57B 109.5 . . ? H57A C57 H57B 109.5 . . ? C55 C57 H57C 109.5 . . ? H57A C57 H57C 109.5 . . ? H57B C57 H57C 109.5 . . ? C63 C58 C59 125.1(11) . . ? C63 C58 N45 117.7(10) . . ? C59 C58 N45 117.2(10) . . ? C58 C59 C60 116.4(10) . . ? C58 C59 C64 123.6(9) . . ? C60 C59 C64 120.0(10) . . ? C61 C60 C59 120.9(11) . . ? C61 C60 H60A 119.5 . . ? C59 C60 H60A 119.5 . . ? C62 C61 C60 120.9(10) . . ? C62 C61 H61A 119.6 . . ? C60 C61 H61A 119.6 . . ? C61 C62 C63 120.3(11) . . ? C61 C62 H62A 119.8 . . ? C63 C62 H62A 119.8 . . ? C58 C63 C62 116.4(12) . . ? C58 C63 C67 123.9(11) . . ? C62 C63 C67 119.6(11) . . ? C59 C64 C65 110.0(9) . . ? C59 C64 C66 111.4(10) . . ? C65 C64 C66 112.4(10) . . ? C59 C64 H64A 107.6 . . ? C65 C64 H64A 107.6 . . ? C66 C64 H64A 107.6 . . ? C64 C65 H65A 109.5 . . ? C64 C65 H65B 109.5 . . ? H65A C65 H65B 109.5 . . ? C64 C65 H65C 109.5 . . ? H65A C65 H65C 109.5 . . ? H65B C65 H65C 109.5 . . ? C64 C66 H66A 109.5 . . ? C64 C66 H66B 109.5 . . ? H66A C66 H66B 109.5 . . ? C64 C66 H66C 109.5 . . ? H66A C66 H66C 109.5 . . ? H66B C66 H66C 109.5 . . ? C68 C67 C69 111.7(10) . . ? C68 C67 C63 113.5(9) . . ? C69 C67 C63 109.0(10) . . ? C68 C67 H67A 107.5 . . ? C69 C67 H67A 107.5 . . ? C63 C67 H67A 107.5 . . ? C67 C68 H68A 109.5 . . ? C67 C68 H68B 109.5 . . ? H68A C68 H68B 109.5 . . ? C67 C68 H68C 109.5 . . ? H68A C68 H68C 109.5 . . ? H68B C68 H68C 109.5 . . ? C67 C69 H69A 109.5 . . ? C67 C69 H69B 109.5 . . ? H69A C69 H69B 109.5 . . ? C67 C69 H69C 109.5 . . ? H69A C69 H69C 109.5 . . ? H69B C69 H69C 109.5 . . ? C74 O70 C71 108.5(13) . . ? O70 C71 C72 107.1(13) . . ? O70 C71 H71A 110.3 . . ? C72 C71 H71A 110.3 . . ? O70 C71 H71B 110.3 . . ? C72 C71 H71B 110.3 . . ? H71A C71 H71B 108.6 . . ? C73 C72 C71 103.6(13) . . ? C73 C72 H72A 111.0 . . ? C71 C72 H72A 111.0 . . ? C73 C72 H72B 111.0 . . ? C71 C72 H72B 111.0 . . ? H72A C72 H72B 109.0 . . ? C72 C73 C74 103.3(13) . . ? C72 C73 H73A 111.1 . . ? C74 C73 H73A 111.1 . . ? C72 C73 H73B 111.1 . . ? C74 C73 H73B 111.1 . . ? H73A C73 H73B 109.1 . . ? O70 C74 C73 103.5(14) . . ? O70 C74 H74A 111.1 . . ? C73 C74 H74A 111.1 . . ? O70 C74 H74B 111.1 . . ? C73 C74 H74B 111.1 . . ? H74A C74 H74B 109.0 . . ? C76 O75 C79 103.6(11) . . ? O75 C76 C77 109.8(12) . . ? O75 C76 H76A 109.7 . . ? C77 C76 H76A 109.7 . . ? O75 C76 H76B 109.7 . . ? C77 C76 H76B 109.7 . . ? H76A C76 H76B 108.2 . . ? C76 C77 C78 103.3(13) . . ? C76 C77 H77A 111.1 . . ? C78 C77 H77A 111.1 . . ? C76 C77 H77B 111.1 . . ? C78 C77 H77B 111.1 . . ? H77A C77 H77B 109.1 . . ? C79 C78 C77 102.6(14) . . ? C79 C78 H78A 111.2 . . ? C77 C78 H78A 111.3 . . ? C79 C78 H78B 111.2 . . ? C77 C78 H78B 111.3 . . ? H78A C78 H78B 109.2 . . ? O75 C79 C78 105.8(12) . . ? O75 C79 H79A 110.6 . . ? C78 C79 H79A 110.6 . . ? O75 C79 H79B 110.6 . . ? C78 C79 H79B 110.6 . . ? H79A C79 H79B 108.7 . . ? C81 O80 C84 104.5(11) . . ? O80 C81 C82 104.7(11) . . ? O80 C81 H81A 110.8 . . ? C82 C81 H81A 110.8 . . ? O80 C81 H81B 110.8 . . ? C82 C81 H81B 110.8 . . ? H81A C81 H81B 108.9 . . ? C83 C82 C81 102.0(12) . . ? C83 C82 H82A 111.4 . . ? C81 C82 H82A 111.4 . . ? C83 C82 H82B 111.4 . . ? C81 C82 H82B 111.4 . . ? H82A C82 H82B 109.2 . . ? C82 C83 C84 105.7(11) . . ? C82 C83 H83A 110.6 . . ? C84 C83 H83A 110.6 . . ? C82 C83 H83B 110.6 . . ? C84 C83 H83B 110.6 . . ? H83A C83 H83B 108.7 . . ? O80 C84 C83 107.4(11) . . ? O80 C84 H84A 110.2 . . ? C83 C84 H84A 110.2 . . ? O80 C84 H84B 110.2 . . ? C83 C84 H84B 110.2 . . ? H84A C84 H84B 108.5 . . ? loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag C10 C5 C6 C7 -0.5(15) . . . . ? C1 C5 C6 C7 -179.7(8) . . . . ? C5 C6 C7 C8 0.8(16) . . . . ? C5 C6 C7 C3 -177.0(8) . . . . ? C6 C7 C8 C9 -0.4(16) . . . . ? C3 C7 C8 C9 177.4(10) . . . . ? C7 C8 C9 C10 -0.3(17) . . . . ? C8 C9 C10 C5 0.6(17) . . . . ? C1 C5 C10 C9 179.0(10) . . . . ? C6 C5 C10 C9 -0.2(15) . . . . ? N15 C11 N12 C13 1.0(11) . . . . ? Au1 C11 N12 C13 -176.6(8) . . . . ? N15 C11 N12 C16 174.8(9) . . . . ? Au1 C11 N12 C16 -2.8(15) . . . . ? C11 N12 C13 C14 -1.0(13) . . . . ? C16 N12 C13 C14 -174.6(10) . . . . ? N12 C13 C14 N15 0.6(13) . . . . ? N12 C11 N15 C14 -0.7(11) . . . . ? Au1 C11 N15 C14 177.1(8) . . . . ? N12 C11 N15 C28 -179.2(9) . . . . ? Au1 C11 N15 C28 -1.5(14) . . . . ? C13 C14 N15 C11 0.1(13) . . . . ? C13 C14 N15 C28 178.6(10) . . . . ? C11 N12 C16 C21 -91.2(13) . . . . ? C13 N12 C16 C21 81.6(14) . . . . ? C11 N12 C16 C17 88.5(12) . . . . ? C13 N12 C16 C17 -98.7(13) . . . . ? C21 C16 C17 C18 0.5(17) . . . . ? N12 C16 C17 C18 -179.2(9) . . . . ? C21 C16 C17 C22 179.9(11) . . . . ? N12 C16 C17 C22 0.2(16) . . . . ? C16 C17 C18 C19 -2.4(17) . . . . ? C22 C17 C18 C19 178.2(12) . . . . ? C17 C18 C19 C20 3(2) . . . . ? C18 C19 C20 C21 -2(2) . . . . ? C17 C16 C21 C20 0.6(17) . . . . ? N12 C16 C21 C20 -179.7(9) . . . . ? C17 C16 C21 C25 179.3(10) . . . . ? N12 C16 C21 C25 -1.0(16) . . . . ? C19 C20 C21 C16 0.2(17) . . . . ? C19 C20 C21 C25 -178.5(12) . . . . ? C18 C17 C22 C23 -57.7(15) . . . . ? C16 C17 C22 C23 123.0(12) . . . . ? C18 C17 C22 C24 65.8(15) . . . . ? C16 C17 C22 C24 -113.6(13) . . . . ? C16 C21 C25 C26 -121.6(12) . . . . ? C20 C21 C25 C26 56.9(15) . . . . ? C16 C21 C25 C27 117.4(13) . . . . ? C20 C21 C25 C27 -64.1(15) . . . . ? C11 N15 C28 C33 -100.3(12) . . . . ? C14 N15 C28 C33 81.4(13) . . . . ? C11 N15 C28 C29 78.0(12) . . . . ? C14 N15 C28 C29 -100.3(13) . . . . ? C33 C28 C29 C30 -1.0(16) . . . . ? N15 C28 C29 C30 -179.2(9) . . . . ? C33 C28 C29 C34 179.4(11) . . . . ? N15 C28 C29 C34 1.2(15) . . . . ? C28 C29 C30 C31 -1.1(16) . . . . ? C34 C29 C30 C31 178.5(10) . . . . ? C29 C30 C31 C32 1.2(17) . . . . ? C30 C31 C32 C33 0.8(17) . . . . ? C29 C28 C33 C32 2.9(17) . . . . ? N15 C28 C33 C32 -178.9(9) . . . . ? C29 C28 C33 C37 178.8(10) . . . . ? N15 C28 C33 C37 -3.1(16) . . . . ? C31 C32 C33 C28 -2.7(17) . . . . ? C31 C32 C33 C37 -178.6(10) . . . . ? C28 C29 C34 C35 113.8(12) . . . . ? C30 C29 C34 C35 -65.8(15) . . . . ? C28 C29 C34 C36 -123.5(12) . . . . ? C30 C29 C34 C36 56.9(14) . . . . ? C28 C33 C37 C38 -126.3(13) . . . . ? C32 C33 C37 C38 49.4(16) . . . . ? C28 C33 C37 C39 110.1(14) . . . . ? C32 C33 C37 C39 -74.2(14) . . . . ? N45 C41 N42 C43 -0.9(12) . . . . ? Au2 C41 N42 C43 -178.2(8) . . . . ? N45 C41 N42 C46 179.0(9) . . . . ? Au2 C41 N42 C46 1.6(15) . . . . ? C41 N42 C43 C44 1.7(13) . . . . ? C46 N42 C43 C44 -178.1(10) . . . . ? N42 C43 C44 N45 -1.8(12) . . . . ? N42 C41 N45 C44 -0.3(12) . . . . ? Au2 C41 N45 C44 177.3(8) . . . . ? N42 C41 N45 C58 -176.5(9) . . . . ? Au2 C41 N45 C58 1.1(14) . . . . ? C43 C44 N45 C41 1.3(13) . . . . ? C43 C44 N45 C58 177.4(10) . . . . ? C41 N42 C46 C51 -97.9(12) . . . . ? C43 N42 C46 C51 81.9(13) . . . . ? C41 N42 C46 C47 84.8(12) . . . . ? C43 N42 C46 C47 -95.4(12) . . . . ? C51 C46 C47 C48 1.6(15) . . . . ? N42 C46 C47 C48 178.7(9) . . . . ? C51 C46 C47 C52 178.2(11) . . . . ? N42 C46 C47 C52 -4.7(15) . . . . ? C46 C47 C48 C49 0.9(17) . . . . ? C52 C47 C48 C49 -175.8(12) . . . . ? C47 C48 C49 C50 -3(2) . . . . ? C48 C49 C50 C51 2(2) . . . . ? C49 C50 C51 C46 0.4(17) . . . . ? C49 C50 C51 C55 173.4(11) . . . . ? C47 C46 C51 C50 -2.3(16) . . . . ? N42 C46 C51 C50 -179.3(9) . . . . ? C47 C46 C51 C55 -174.9(10) . . . . ? N42 C46 C51 C55 8.0(15) . . . . ? C46 C47 C52 C54 -111.1(12) . . . . ? C48 C47 C52 C54 65.3(15) . . . . ? C46 C47 C52 C53 125.3(12) . . . . ? C48 C47 C52 C53 -58.3(14) . . . . ? C50 C51 C55 C57 -80.1(13) . . . . ? C46 C51 C55 C57 92.6(13) . . . . ? C50 C51 C55 C56 46.4(14) . . . . ? C46 C51 C55 C56 -141.0(11) . . . . ? C41 N45 C58 C63 -102.6(13) . . . . ? C44 N45 C58 C63 81.8(13) . . . . ? C41 N45 C58 C59 76.5(12) . . . . ? C44 N45 C58 C59 -99.2(13) . . . . ? C63 C58 C59 C60 -1.1(16) . . . . ? N45 C58 C59 C60 179.9(8) . . . . ? C63 C58 C59 C64 -179.5(10) . . . . ? N45 C58 C59 C64 1.6(14) . . . . ? C58 C59 C60 C61 2.6(14) . . . . ? C64 C59 C60 C61 -179.1(9) . . . . ? C59 C60 C61 C62 -1.8(16) . . . . ? C60 C61 C62 C63 -0.6(16) . . . . ? C59 C58 C63 C62 -1.0(17) . . . . ? N45 C58 C63 C62 177.9(9) . . . . ? C59 C58 C63 C67 -178.0(10) . . . . ? N45 C58 C63 C67 1.0(16) . . . . ? C61 C62 C63 C58 1.9(16) . . . . ? C61 C62 C63 C67 179.0(10) . . . . ? C58 C59 C64 C65 105.7(11) . . . . ? C60 C59 C64 C65 -72.6(13) . . . . ? C58 C59 C64 C66 -129.0(11) . . . . ? C60 C59 C64 C66 52.8(12) . . . . ? C58 C63 C67 C68 -144.8(12) . . . . ? C62 C63 C67 C68 38.4(15) . . . . ? C58 C63 C67 C69 90.0(14) . . . . ? C62 C63 C67 C69 -86.8(13) . . . . ? C74 O70 C71 C72 -19(2) . . . . ? O70 C71 C72 C73 -5(2) . . . . ? C71 C72 C73 C74 25.2(17) . . . . ? C71 O70 C74 C73 35(2) . . . . ? C72 C73 C74 O70 -37.2(18) . . . . ? C79 O75 C76 C77 -25.3(16) . . . . ? O75 C76 C77 C78 3.0(17) . . . . ? C76 C77 C78 C79 19.8(15) . . . . ? C76 O75 C79 C78 38.5(15) . . . . ? C77 C78 C79 O75 -36.2(15) . . . . ? C84 O80 C81 C82 -40.1(14) . . . . ? O80 C81 C82 C83 35.0(15) . . . . ? C81 C82 C83 C84 -16.3(15) . . . . ? C81 O80 C84 C83 29.7(14) . . . . ? C82 C83 C84 O80 -6.9(16) . . . . ? _diffrn_measured_fraction_theta_max 0.981 _diffrn_reflns_theta_full 25.00 _diffrn_measured_fraction_theta_full 0.986 _refine_diff_density_max 6.109 _refine_diff_density_min -1.648 _refine_diff_density_rms 0.158 #=== data_3q _database_code_depnum_ccdc_archive 'CCDC 771220' #TrackingRef '- 3n3p3q.cif' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'C93 H111 Au3 N6,C4 H8 O' _chemical_formula_sum 'C97 H119 Au3 N6 O' _chemical_formula_weight 1975.88 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Au Au -2.0133 8.8022 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting Monoclinic _symmetry_space_group_name_H-M Ia loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' 'x+1/2, -y, z' 'x+1/2, y+1/2, z+1/2' 'x+1, -y+1/2, z+1/2' _cell_length_a 16.191(10) _cell_length_b 24.037(13) _cell_length_c 26.30(2) _cell_angle_alpha 90.00 _cell_angle_beta 92.389(7) _cell_angle_gamma 90.00 _cell_volume 10228(12) _cell_formula_units_Z 4 _cell_measurement_temperature 93(2) _cell_measurement_reflns_used 15162 _cell_measurement_theta_min 2.3 _cell_measurement_theta_max 28.1 _exptl_crystal_description Prism _exptl_crystal_colour Colorless _exptl_crystal_size_max 0.10 _exptl_crystal_size_mid 0.10 _exptl_crystal_size_min 0.10 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.283 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 3952 _exptl_absorpt_coefficient_mu 4.335 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.333 _exptl_absorpt_correction_T_max 1.000 _exptl_absorpt_process_details 'Jacobson, R. (1998) Private communication' _exptl_special_details ; ? ; _diffrn_ambient_temperature 93(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'rotating anode' _diffrn_radiation_monochromator confocal _diffrn_measurement_device_type CCD _diffrn_measurement_method '\w and \f scans' _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 50965 _diffrn_reflns_av_R_equivalents 0.1330 _diffrn_reflns_av_sigmaI/netI 0.1069 _diffrn_reflns_limit_h_min -19 _diffrn_reflns_limit_h_max 19 _diffrn_reflns_limit_k_min -29 _diffrn_reflns_limit_k_max 29 _diffrn_reflns_limit_l_min -31 _diffrn_reflns_limit_l_max 31 _diffrn_reflns_theta_min 2.23 _diffrn_reflns_theta_max 25.51 _reflns_number_total 17329 _reflns_number_gt 13542 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'CrystalClear (Rigaku Corp., 2004)' _computing_cell_refinement 'CrystalClear (Rigaku Corp., 2004)' _computing_data_reduction 'CrystalClear (Rigaku Corp., 2004)' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'Bruker SHELXTL' _computing_publication_material 'Bruker SHELXTL' _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^)+(0.2000P)^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 constr _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 0.08(2) _refine_ls_number_reflns 17329 _refine_ls_number_parameters 960 _refine_ls_number_restraints 54 _refine_ls_R_factor_all 0.1693 _refine_ls_R_factor_gt 0.1526 _refine_ls_wR_factor_ref 0.4153 _refine_ls_wR_factor_gt 0.3784 _refine_ls_goodness_of_fit_ref 1.484 _refine_ls_restrained_S_all 1.481 _refine_ls_shift/su_max 0.069 _refine_ls_shift/su_mean 0.006 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 C1 C 0.716(3) 0.6137(11) -0.0142(19) 0.119(13) Uiso 1 1 d D . . C2 C 0.7426(12) 0.5634(6) -0.0177(8) 0.040(3) Uani 1 1 d D . . Au1 Au 0.74476(8) 0.47702(4) -0.01407(5) 0.0760(3) Uani 1 1 d . . . C3 C 0.7136(19) 0.7681(11) 0.0954(13) 0.089(9) Uani 1 1 d D . . C4 C 0.750(2) 0.7922(13) 0.1338(12) 0.090(9) Uani 1 1 d D . . Au2 Au 0.79419(5) 0.83098(4) 0.19125(4) 0.0709(3) Uani 1 1 d . . . C5 C 0.5258(19) 0.7611(12) -0.0535(9) 0.077(8) Uani 1 1 d D . . C6 C 0.4694(16) 0.7857(15) -0.0803(9) 0.088(10) Uani 1 1 d D . . Au3 Au 0.41987(5) 0.83005(4) -0.13653(4) 0.0706(3) Uani 1 1 d . . . C11 C 0.7518(17) 0.3967(10) -0.0058(10) 0.065(6) Uani 1 1 d U . . N12 N 0.6977(19) 0.3592(12) 0.0079(11) 0.088(7) Uani 1 1 d U . . C13 C 0.7395(18) 0.306(2) 0.0076(14) 0.117(15) Uani 1 1 d . . . H13A H 0.7124 0.2725 0.0149 0.140 Uiso 1 1 calc R . . C14 C 0.8122(18) 0.3085(13) -0.0025(14) 0.083(8) Uani 1 1 d . . . H14A H 0.8514 0.2792 -0.0036 0.100 Uiso 1 1 calc R . . N15 N 0.8234(13) 0.3664(9) -0.0123(8) 0.065(5) Uani 1 1 d . . . C16 C 0.612(2) 0.3742(13) 0.018(2) 0.13(2) Uani 1 1 d . . . C17 C 0.5518(15) 0.3640(11) -0.0234(10) 0.067(6) Uani 1 1 d . . . C18 C 0.469(3) 0.378(2) -0.013(3) 0.16(2) Uani 1 1 d . . . H18A H 0.4267 0.3798 -0.0393 0.187 Uiso 1 1 calc R . . C19 C 0.454(3) 0.3922(17) 0.0455(18) 0.132(17) Uani 1 1 d . . . H19A H 0.4000 0.3957 0.0581 0.159 Uiso 1 1 calc R . . C20 C 0.513(2) 0.3977(15) 0.0713(14) 0.087(8) Uani 1 1 d U . . H20A H 0.5040 0.4180 0.1015 0.105 Uiso 1 1 calc R . . C21 C 0.596(2) 0.3808(13) 0.0677(11) 0.086(10) Uani 1 1 d . . . C22 C 0.578(2) 0.347(2) -0.0802(15) 0.105(12) Uani 1 1 d . . . H22A H 0.6346 0.3304 -0.0789 0.126 Uiso 1 1 calc R . . C23 C 0.520(3) 0.310(2) -0.1053(15) 0.114(12) Uani 1 1 d . . . H23A H 0.5392 0.3009 -0.1392 0.171 Uiso 1 1 calc R . . H23B H 0.4658 0.3277 -0.1084 0.171 Uiso 1 1 calc R . . H23C H 0.5163 0.2756 -0.0853 0.171 Uiso 1 1 calc R . . C24 C 0.579(3) 0.4039(16) -0.1059(14) 0.121(15) Uani 1 1 d . . . H24A H 0.5949 0.3994 -0.1413 0.182 Uiso 1 1 calc R . . H24B H 0.6198 0.4278 -0.0879 0.182 Uiso 1 1 calc R . . H24C H 0.5245 0.4209 -0.1052 0.182 Uiso 1 1 calc R . . C25 C 0.653(3) 0.389(2) 0.1089(15) 0.115(14) Uani 1 1 d . . . H25A H 0.7079 0.3749 0.0985 0.138 Uiso 1 1 calc R . . C26 C 0.628(3) 0.355(2) 0.1561(19) 0.118(13) Uani 1 1 d . . . H26A H 0.6223 0.3160 0.1470 0.176 Uiso 1 1 calc R . . H26B H 0.5750 0.3693 0.1678 0.176 Uiso 1 1 calc R . . H26C H 0.6705 0.3596 0.1834 0.176 Uiso 1 1 calc R . . C27 C 0.665(4) 0.4502(19) 0.1266(18) 0.131(17) Uani 1 1 d . . . H27A H 0.6827 0.4729 0.0982 0.197 Uiso 1 1 calc R . . H27B H 0.7064 0.4518 0.1546 0.197 Uiso 1 1 calc R . . H27C H 0.6120 0.4646 0.1383 0.197 Uiso 1 1 calc R . . C28 C 0.8999(15) 0.3938(15) -0.0292(11) 0.081(8) Uani 1 1 d . . . C29 C 0.9590(16) 0.4127(14) 0.0015(11) 0.077(7) Uani 1 1 d . . . C30 C 1.0276(17) 0.4373(12) -0.0137(16) 0.093(10) Uani 1 1 d . . . H30A H 1.0717 0.4479 0.0092 0.112 Uiso 1 1 calc R . . C31 C 1.029(3) 0.4467(18) -0.0685(17) 0.119(15) Uani 1 1 d . . . H31A H 1.0769 0.4622 -0.0833 0.143 Uiso 1 1 calc R . . C32 C 0.958(4) 0.4320(19) -0.0991(16) 0.123(17) Uani 1 1 d . . . H32A H 0.9538 0.4468 -0.1326 0.148 Uiso 1 1 calc R . . C33 C 0.897(2) 0.3993(14) -0.0847(12) 0.084(8) Uani 1 1 d . . . C34 C 0.948(2) 0.4068(13) 0.0578(13) 0.099(12) Uani 1 1 d . . . H34A H 0.8983 0.3828 0.0633 0.119 Uiso 1 1 calc R . . C35 C 1.016(3) 0.385(2) 0.0847(17) 0.14(2) Uani 1 1 d . . . H35A H 1.0034 0.3807 0.1206 0.215 Uiso 1 1 calc R . . H35B H 1.0634 0.4095 0.0816 0.215 Uiso 1 1 calc R . . H35C H 1.0292 0.3481 0.0706 0.215 Uiso 1 1 calc R . . C36 C 0.935(2) 0.4607(16) 0.0808(14) 0.107(12) Uani 1 1 d . . . H36A H 0.9264 0.4560 0.1172 0.160 Uiso 1 1 calc R . . H36B H 0.8861 0.4784 0.0645 0.160 Uiso 1 1 calc R . . H36C H 0.9836 0.4841 0.0762 0.160 Uiso 1 1 calc R . . C37 C 0.8300(16) 0.3852(13) -0.1208(12) 0.078(7) Uani 1 1 d . . . H37A H 0.7816 0.3766 -0.0997 0.094 Uiso 1 1 calc R . . C38 C 0.846(4) 0.3334(15) -0.150(2) 0.14(2) Uani 1 1 d . . . H38A H 0.8619 0.3034 -0.1261 0.210 Uiso 1 1 calc R . . H38B H 0.8910 0.3400 -0.1730 0.210 Uiso 1 1 calc R . . H38C H 0.7959 0.3226 -0.1696 0.210 Uiso 1 1 calc R . . C39 C 0.803(3) 0.439(2) -0.1539(14) 0.117(15) Uani 1 1 d . . . H39A H 0.7955 0.4707 -0.1312 0.175 Uiso 1 1 calc R . . H39B H 0.7518 0.4313 -0.1733 0.175 Uiso 1 1 calc R . . H39C H 0.8470 0.4479 -0.1774 0.175 Uiso 1 1 calc R . . C41 C 0.8341(17) 0.8748(12) 0.2527(10) 0.070(6) Uani 1 1 d . . . N42 N 0.8958(13) 0.9117(9) 0.2580(9) 0.069(5) Uani 1 1 d . . . C43 C 0.900(2) 0.9339(16) 0.3083(14) 0.099(13) Uani 1 1 d . . . H43A H 0.9388 0.9597 0.3221 0.119 Uiso 1 1 calc R . . C44 C 0.836(3) 0.9107(18) 0.3321(13) 0.113(14) Uani 1 1 d . . . H44A H 0.8217 0.9183 0.3661 0.135 Uiso 1 1 calc R . . N45 N 0.7942(11) 0.8742(11) 0.2995(9) 0.074(6) Uani 1 1 d . . . C46 C 0.9431(17) 0.9265(13) 0.2163(10) 0.075(7) Uani 1 1 d . . . C47 C 0.9137(19) 0.9740(16) 0.1894(10) 0.088(10) Uani 1 1 d . . . C48 C 0.957(2) 0.9858(15) 0.1489(14) 0.087(8) Uani 1 1 d U . . H48A H 0.9396 1.0156 0.1272 0.105 Uiso 1 1 calc R . . C49 C 1.032(2) 0.9529(13) 0.1368(12) 0.080(7) Uani 1 1 d U . . H49A H 1.0633 0.9642 0.1087 0.096 Uiso 1 1 calc R . . C50 C 1.058(2) 0.9095(15) 0.1632(15) 0.100(11) Uani 1 1 d . . . H50A H 1.1027 0.8878 0.1520 0.120 Uiso 1 1 calc R . . C51 C 1.020(3) 0.8955(16) 0.2070(16) 0.109(13) Uani 1 1 d . . . C52 C 0.848(2) 1.0077(12) 0.2035(12) 0.080(9) Uani 1 1 d . . . H52A H 0.8331 0.9949 0.2381 0.096 Uiso 1 1 calc R . . C53 C 0.858(2) 1.061(2) 0.2066(14) 0.125(19) Uani 1 1 d . . . H53A H 0.9053 1.0695 0.2297 0.187 Uiso 1 1 calc R . . H53B H 0.8080 1.0780 0.2196 0.187 Uiso 1 1 calc R . . H53C H 0.8679 1.0761 0.1728 0.187 Uiso 1 1 calc R . . C54 C 0.769(2) 0.9919(13) 0.1645(14) 0.094(11) Uani 1 1 d . . . H54A H 0.7214 1.0150 0.1725 0.142 Uiso 1 1 calc R . . H54B H 0.7548 0.9526 0.1685 0.142 Uiso 1 1 calc R . . H54C H 0.7839 0.9988 0.1293 0.142 Uiso 1 1 calc R . . C55 C 1.041(2) 0.8437(13) 0.2376(13) 0.078(8) Uani 1 1 d . . . H55A H 1.0086 0.8405 0.2690 0.094 Uiso 1 1 calc R . . C56 C 1.133(4) 0.845(3) 0.249(3) 0.15(2) Uani 1 1 d . . . H56A H 1.1462 0.8766 0.2719 0.229 Uiso 1 1 calc R . . H56B H 1.1615 0.8504 0.2171 0.229 Uiso 1 1 calc R . . H56C H 1.1508 0.8106 0.2651 0.229 Uiso 1 1 calc R . . C57 C 1.032(3) 0.789(2) 0.201(3) 0.15(2) Uani 1 1 d . . . H57A H 0.9736 0.7839 0.1908 0.229 Uiso 1 1 calc R . . H57B H 1.0524 0.7564 0.2197 0.229 Uiso 1 1 calc R . . H57C H 1.0642 0.7948 0.1708 0.229 Uiso 1 1 calc R . . C58 C 0.724(2) 0.8432(12) 0.3079(10) 0.076(8) Uani 1 1 d . . . C59 C 0.729(2) 0.7971(13) 0.3341(11) 0.076(7) Uani 1 1 d . . . C60 C 0.645(2) 0.7693(15) 0.3409(14) 0.091(9) Uani 1 1 d . . . H60A H 0.6451 0.7371 0.3618 0.109 Uiso 1 1 calc R . . C61 C 0.5775(17) 0.7843(13) 0.3222(15) 0.097(12) Uani 1 1 d . . . H61A H 0.5300 0.7615 0.3247 0.117 Uiso 1 1 calc R . . C62 C 0.5725(17) 0.8368(12) 0.2965(13) 0.078(8) Uani 1 1 d . . . H62A H 0.5203 0.8513 0.2851 0.093 Uiso 1 1 calc R . . C63 C 0.642(2) 0.8656(14) 0.2888(10) 0.084(9) Uani 1 1 d . . . C64 C 0.8011(15) 0.768(2) 0.3550(13) 0.102(12) Uani 1 1 d . . . H64A H 0.8429 0.7987 0.3563 0.123 Uiso 1 1 calc R . . C65 C 0.809(3) 0.746(2) 0.4119(14) 0.133(19) Uani 1 1 d . . . H65A H 0.8626 0.7279 0.4180 0.199 Uiso 1 1 calc R . . H65B H 0.7647 0.7183 0.4172 0.199 Uiso 1 1 calc R . . H65C H 0.8029 0.7767 0.4355 0.199 Uiso 1 1 calc R . . C66 C 0.835(3) 0.732(2) 0.3167(14) 0.120(15) Uani 1 1 d . . . H66A H 0.8316 0.7502 0.2835 0.180 Uiso 1 1 calc R . . H66B H 0.8026 0.6970 0.3147 0.180 Uiso 1 1 calc R . . H66C H 0.8925 0.7229 0.3260 0.180 Uiso 1 1 calc R . . C67 C 0.635(3) 0.909(3) 0.2559(18) 0.13(2) Uani 1 1 d . . . H67A H 0.6938 0.9205 0.2528 0.160 Uiso 1 1 calc R . . C68 C 0.597(2) 0.962(2) 0.2826(15) 0.121(18) Uani 1 1 d . . . H68A H 0.6202 0.9651 0.3176 0.181 Uiso 1 1 calc R . . H68B H 0.5368 0.9584 0.2833 0.181 Uiso 1 1 calc R . . H68C H 0.6109 0.9957 0.2636 0.181 Uiso 1 1 calc R . . C69 C 0.6039(18) 0.9114(14) 0.2026(13) 0.083(8) Uani 1 1 d . . . H69A H 0.6292 0.8815 0.1833 0.124 Uiso 1 1 calc R . . H69B H 0.6182 0.9474 0.1879 0.124 Uiso 1 1 calc R . . H69C H 0.5437 0.9069 0.2011 0.124 Uiso 1 1 calc R . . C71 C 0.370(3) 0.8751(17) -0.1947(15) 0.098(9) Uani 1 1 d U . . N72 N 0.3106(14) 0.9133(10) -0.1932(9) 0.075(6) Uani 1 1 d . . . C73 C 0.3027(17) 0.9413(10) -0.2420(9) 0.064(6) Uani 1 1 d . . . H73A H 0.2632 0.9688 -0.2521 0.076 Uiso 1 1 calc R . . C74 C 0.362(2) 0.9207(15) -0.2699(14) 0.089(9) Uani 1 1 d . . . H74A H 0.3776 0.9336 -0.3023 0.107 Uiso 1 1 calc R . . N75 N 0.3963(12) 0.8778(8) -0.2431(7) 0.057(4) Uani 1 1 d . . . C76 C 0.2602(18) 0.9244(10) -0.1477(15) 0.085(10) Uani 1 1 d . . . C77 C 0.300(2) 0.9700(14) -0.1151(13) 0.103(13) Uani 1 1 d D . . C78 C 0.2544(15) 0.9789(14) -0.0749(13) 0.086(9) Uani 1 1 d . . . H78A H 0.2759 1.0037 -0.0495 0.103 Uiso 1 1 calc R . . C79 C 0.172(4) 0.9526(16) -0.067(2) 0.15(2) Uani 1 1 d . . . H79A H 0.1383 0.9643 -0.0400 0.181 Uiso 1 1 calc R . . C80 C 0.1469(17) 0.9113(14) -0.0995(12) 0.078(7) Uani 1 1 d . . . H80A H 0.0978 0.8914 -0.0928 0.093 Uiso 1 1 calc R . . C81 C 0.191(2) 0.8965(13) -0.1433(9) 0.076(8) Uani 1 1 d . . . C82 C 0.381(2) 0.9980(17) -0.129(2) 0.129(19) Uani 1 1 d D . . H82A H 0.4015 0.9853 -0.1620 0.155 Uiso 1 1 calc R . . C83 C 0.439(3) 0.986(2) -0.085(2) 0.115(13) Uani 1 1 d . . . H83A H 0.4467 0.9458 -0.0809 0.172 Uiso 1 1 calc R . . H83B H 0.4170 1.0013 -0.0533 0.172 Uiso 1 1 calc R . . H83C H 0.4929 1.0035 -0.0904 0.172 Uiso 1 1 calc R . . C84 C 0.369(4) 1.062(2) -0.126(2) 0.141(15) Uani 1 1 d U . . H84A H 0.3257 1.0737 -0.1502 0.211 Uiso 1 1 calc R . . H84B H 0.4212 1.0804 -0.1331 0.211 Uiso 1 1 calc R . . H84C H 0.3535 1.0721 -0.0911 0.211 Uiso 1 1 calc R . . C85 C 0.163(2) 0.849(2) -0.1761(18) 0.111(13) Uani 1 1 d . . . H85A H 0.1953 0.8502 -0.2075 0.133 Uiso 1 1 calc R . . C86 C 0.075(3) 0.8551(15) -0.1929(16) 0.112(14) Uani 1 1 d . . . H86A H 0.0675 0.8907 -0.2105 0.168 Uiso 1 1 calc R . . H86B H 0.0404 0.8542 -0.1632 0.168 Uiso 1 1 calc R . . H86C H 0.0589 0.8247 -0.2161 0.168 Uiso 1 1 calc R . . C87 C 0.191(8) 0.7933(18) -0.147(4) 0.35(9) Uani 1 1 d . . . H87A H 0.1741 0.7606 -0.1666 0.524 Uiso 1 1 calc R . . H87B H 0.1659 0.7920 -0.1134 0.524 Uiso 1 1 calc R . . H87C H 0.2517 0.7933 -0.1415 0.524 Uiso 1 1 calc R . . C88 C 0.472(2) 0.8516(14) -0.2614(11) 0.084(9) Uani 1 1 d . . . C89 C 0.4591(19) 0.8029(13) -0.2896(13) 0.077(7) Uani 1 1 d . . . C90 C 0.538(2) 0.7769(15) -0.3044(13) 0.091(9) Uani 1 1 d . . . H90A H 0.5363 0.7414 -0.3204 0.109 Uiso 1 1 calc R . . C91 C 0.606(2) 0.8005(12) -0.2962(12) 0.079(7) Uani 1 1 d . . . H91A H 0.6493 0.7861 -0.3156 0.095 Uiso 1 1 calc R . . C92 C 0.628(2) 0.8411(16) -0.2661(13) 0.088(10) Uani 1 1 d . . . H92A H 0.6831 0.8522 -0.2568 0.106 Uiso 1 1 calc R . . C93 C 0.5471(18) 0.8675(12) -0.2485(10) 0.075(7) Uani 1 1 d . . . C94 C 0.383(2) 0.7807(12) -0.3032(12) 0.074(7) Uani 1 1 d . . . H94A H 0.3392 0.7991 -0.2831 0.089 Uiso 1 1 calc R . . C95 C 0.389(5) 0.722(5) -0.2891(16) 0.30(8) Uani 1 1 d . . . H95A H 0.4038 0.7193 -0.2527 0.448 Uiso 1 1 calc R . . H95B H 0.4314 0.7044 -0.3088 0.448 Uiso 1 1 calc R . . H95C H 0.3356 0.7041 -0.2963 0.448 Uiso 1 1 calc R . . C96 C 0.357(4) 0.781(3) -0.357(3) 0.167(19) Uani 1 1 d U . . H96A H 0.3502 0.8189 -0.3690 0.251 Uiso 1 1 calc R . . H96B H 0.3046 0.7605 -0.3617 0.251 Uiso 1 1 calc R . . H96C H 0.3995 0.7620 -0.3765 0.251 Uiso 1 1 calc R . . C97 C 0.5652(12) 0.9257(10) -0.2160(12) 0.072(8) Uani 1 1 d . . . H97A H 0.5109 0.9432 -0.2087 0.086 Uiso 1 1 calc R . . C98 C 0.614(7) 0.9665(16) -0.254(3) 0.27(6) Uani 1 1 d . . . H98A H 0.6263 1.0018 -0.2370 0.399 Uiso 1 1 calc R . . H98B H 0.5789 0.9734 -0.2849 0.399 Uiso 1 1 calc R . . H98C H 0.6654 0.9487 -0.2637 0.399 Uiso 1 1 calc R . . C99 C 0.611(5) 0.908(3) -0.1627(18) 0.20(4) Uani 1 1 d . . . H99A H 0.6229 0.9420 -0.1425 0.297 Uiso 1 1 calc R . . H99B H 0.6627 0.8892 -0.1693 0.297 Uiso 1 1 calc R . . H99C H 0.5750 0.8837 -0.1439 0.297 Uiso 1 1 calc R . . C101 C 0.6827(19) 0.6618(13) -0.0091(9) 0.072(7) Uani 1 1 d . . . C102 C 0.7253(17) 0.6887(12) 0.0349(11) 0.073(7) Uani 1 1 d . . . H10A H 0.7665 0.6701 0.0553 0.088 Uiso 1 1 calc R . . C103 C 0.702(4) 0.7406(14) 0.044(2) 0.18(3) Uani 1 1 d . . . C104 C 0.6214(16) 0.7610(12) 0.0271(11) 0.074(7) Uani 1 1 d . . . H10B H 0.5939 0.7896 0.0449 0.089 Uiso 1 1 calc R . . C105 C 0.5851(16) 0.7357(13) -0.0183(13) 0.081(8) Uani 1 1 d . . . C106 C 0.6190(18) 0.6826(13) -0.0355(13) 0.078(7) Uani 1 1 d . . . H10C H 0.5959 0.6640 -0.0646 0.094 Uiso 1 1 calc R . . O111 O 0.310(3) 1.0575(11) -0.3056(17) 0.175(19) Uani 1 1 d . . . C112 C 0.371(3) 1.0747(14) -0.2913(14) 0.099(11) Uani 1 1 d . . . H11A H 0.4146 1.0590 -0.3123 0.119 Uiso 1 1 calc R . . H11B H 0.3816 1.0614 -0.2560 0.119 Uiso 1 1 calc R . . C113 C 0.378(4) 1.134(3) -0.2915(12) 0.21(4) Uani 1 1 d . . . H11C H 0.4360 1.1471 -0.2926 0.247 Uiso 1 1 calc R . . H11D H 0.3484 1.1524 -0.2643 0.247 Uiso 1 1 calc R . . C114 C 0.330(2) 1.1333(18) -0.3448(17) 0.108(12) Uani 1 1 d . . . H11E H 0.2987 1.1683 -0.3493 0.129 Uiso 1 1 calc R . . H11F H 0.3703 1.1311 -0.3722 0.129 Uiso 1 1 calc R . . C115 C 0.275(3) 1.0869(13) -0.3487(16) 0.112(13) Uani 1 1 d . . . H11G H 0.2797 1.0660 -0.3809 0.135 Uiso 1 1 calc R . . H11H H 0.2166 1.0978 -0.3443 0.135 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 C2 0.030(7) 0.042(7) 0.049(9) 0.009(8) 0.014(6) -0.007(7) Au1 0.0719(6) 0.0773(6) 0.0782(6) -0.0011(5) -0.0053(4) 0.0040(5) C3 0.09(2) 0.048(13) 0.13(3) -0.015(15) 0.014(19) 0.005(13) C4 0.11(2) 0.070(16) 0.09(2) 0.017(16) -0.004(18) -0.031(17) Au2 0.0710(7) 0.0762(7) 0.0649(6) -0.0016(5) -0.0041(5) -0.0058(5) C5 0.11(2) 0.074(15) 0.044(11) 0.014(10) -0.004(12) 0.034(15) C6 0.084(19) 0.14(3) 0.039(11) 0.001(14) 0.006(12) -0.026(19) Au3 0.0728(7) 0.0757(6) 0.0625(6) 0.0032(4) -0.0063(5) 0.0083(5) C11 0.065(6) 0.065(6) 0.065(6) 0.0000(10) 0.0028(10) -0.0003(10) N12 0.088(7) 0.089(7) 0.088(7) -0.0002(10) 0.0035(11) 0.0000(10) C13 0.039(14) 0.20(4) 0.11(2) -0.06(3) -0.003(14) 0.04(2) C14 0.059(15) 0.069(16) 0.12(2) 0.018(16) -0.009(15) 0.016(12) N15 0.051(10) 0.082(13) 0.063(11) 0.023(10) 0.004(8) -0.021(9) C16 0.061(16) 0.091(19) 0.23(5) 0.09(3) -0.10(3) -0.043(16) C17 0.058(13) 0.066(13) 0.076(14) -0.004(11) -0.019(11) 0.029(11) C18 0.09(3) 0.13(3) 0.24(6) -0.08(4) -0.06(3) -0.02(2) C19 0.12(3) 0.12(3) 0.15(4) -0.08(3) -0.03(2) -0.06(2) C20 0.087(8) 0.087(8) 0.087(8) 0.0000(10) 0.0035(11) 0.0002(10) C21 0.12(3) 0.081(18) 0.055(14) -0.002(13) 0.020(15) -0.044(18) C22 0.08(2) 0.15(3) 0.08(2) 0.01(2) -0.008(17) 0.04(2) C23 0.14(4) 0.13(3) 0.07(2) -0.01(2) 0.01(2) 0.00(3) C24 0.19(5) 0.09(2) 0.08(2) 0.005(16) -0.05(2) -0.02(3) C25 0.11(3) 0.15(4) 0.08(2) 0.00(2) 0.03(2) -0.05(3) C26 0.12(3) 0.11(3) 0.12(3) 0.02(2) -0.01(2) 0.01(3) C27 0.17(4) 0.11(3) 0.10(3) 0.02(2) -0.06(3) 0.00(3) C28 0.041(12) 0.12(2) 0.082(17) 0.019(16) 0.017(11) 0.010(13) C29 0.049(13) 0.11(2) 0.077(16) 0.014(15) 0.015(12) -0.011(13) C30 0.050(14) 0.067(15) 0.16(3) 0.001(17) 0.018(16) -0.043(12) C31 0.11(3) 0.12(3) 0.12(3) 0.06(3) 0.04(3) -0.04(2) C32 0.18(5) 0.11(3) 0.09(2) 0.03(2) 0.01(3) 0.05(3) C33 0.10(2) 0.083(18) 0.073(16) 0.014(14) 0.012(15) 0.002(17) C34 0.12(3) 0.081(18) 0.10(2) -0.006(15) -0.035(18) -0.07(2) C35 0.17(5) 0.15(4) 0.11(3) -0.02(3) -0.01(3) -0.12(4) C36 0.10(2) 0.12(2) 0.10(2) -0.05(2) 0.020(18) 0.06(2) C37 0.050(13) 0.087(18) 0.095(19) -0.021(15) -0.019(12) -0.001(12) C38 0.19(6) 0.06(2) 0.17(5) -0.01(2) 0.08(4) 0.04(2) C39 0.11(3) 0.17(4) 0.08(2) -0.04(2) -0.010(18) 0.02(3) C41 0.065(14) 0.084(16) 0.061(13) 0.007(12) -0.007(11) -0.028(13) N42 0.062(12) 0.059(11) 0.086(14) -0.006(10) 0.008(10) 0.030(10) C43 0.08(2) 0.11(2) 0.10(2) -0.06(2) -0.042(18) 0.044(19) C44 0.16(4) 0.11(3) 0.063(18) -0.018(17) -0.01(2) -0.05(3) N45 0.029(8) 0.100(16) 0.091(15) -0.028(13) -0.015(9) -0.006(9) C46 0.068(16) 0.095(19) 0.060(14) -0.002(13) -0.026(12) 0.011(14) C47 0.069(17) 0.14(3) 0.054(13) 0.009(15) -0.047(13) -0.027(16) C48 0.087(8) 0.087(8) 0.087(8) -0.0001(10) 0.0040(11) 0.0001(10) C49 0.080(7) 0.079(7) 0.080(7) 0.0001(10) 0.0033(11) 0.0001(10) C50 0.11(3) 0.09(2) 0.11(2) 0.011(18) 0.03(2) 0.043(19) C51 0.12(3) 0.08(2) 0.12(3) 0.05(2) 0.01(2) -0.02(2) C52 0.10(2) 0.066(15) 0.073(16) 0.006(13) 0.033(16) 0.025(15) C53 0.07(2) 0.21(5) 0.08(2) -0.08(3) -0.034(16) 0.06(3) C54 0.12(3) 0.069(16) 0.10(2) -0.007(15) 0.020(19) -0.058(18) C55 0.083(19) 0.074(15) 0.078(17) 0.000(14) 0.001(14) 0.037(15) C56 0.16(5) 0.13(4) 0.17(5) 0.07(4) -0.05(4) 0.01(3) C57 0.13(4) 0.11(3) 0.21(6) -0.06(3) -0.09(4) 0.01(3) C58 0.11(2) 0.072(15) 0.047(12) -0.021(11) 0.015(13) 0.036(16) C59 0.080(17) 0.083(17) 0.064(14) 0.005(13) 0.004(13) 0.015(14) C60 0.08(2) 0.09(2) 0.11(2) -0.009(17) 0.018(17) -0.031(17) C61 0.047(13) 0.09(2) 0.16(3) 0.07(2) 0.028(16) 0.001(13) C62 0.057(15) 0.076(16) 0.10(2) 0.023(14) -0.029(14) 0.019(12) C63 0.10(2) 0.10(2) 0.051(13) 0.006(13) 0.015(14) -0.049(18) C64 0.027(11) 0.18(4) 0.10(2) 0.01(2) 0.001(12) 0.019(15) C65 0.12(3) 0.19(5) 0.09(2) 0.05(3) 0.05(2) 0.08(3) C66 0.12(3) 0.17(4) 0.073(19) -0.04(2) 0.021(19) 0.04(3) C67 0.08(2) 0.20(5) 0.11(3) -0.05(3) -0.06(2) 0.03(3) C68 0.050(16) 0.21(5) 0.10(3) 0.08(3) 0.008(16) 0.00(2) C69 0.061(15) 0.086(18) 0.10(2) 0.016(16) 0.008(14) 0.011(14) C71 0.098(9) 0.098(9) 0.098(9) 0.0000(10) 0.0041(11) 0.0000(10) N72 0.065(12) 0.084(14) 0.075(13) 0.045(12) -0.009(10) 0.020(11) C73 0.070(15) 0.059(12) 0.060(12) 0.012(10) -0.022(11) -0.010(11) C74 0.09(2) 0.09(2) 0.09(2) 0.010(16) -0.017(17) 0.003(17) N75 0.058(10) 0.058(10) 0.057(10) 0.005(8) 0.017(8) 0.006(8) C76 0.063(15) 0.047(12) 0.15(3) -0.010(14) 0.044(17) -0.007(11) C77 0.15(3) 0.09(2) 0.070(18) 0.008(16) 0.02(2) 0.06(2) C78 0.031(11) 0.13(3) 0.09(2) -0.036(18) -0.023(12) 0.011(12) C79 0.22(5) 0.09(2) 0.16(4) -0.02(2) 0.12(4) 0.06(3) C80 0.058(14) 0.090(19) 0.084(17) 0.002(15) -0.004(12) -0.001(13) C81 0.10(2) 0.084(17) 0.049(12) 0.007(12) 0.019(12) 0.018(16) C82 0.09(3) 0.10(3) 0.19(5) -0.07(3) -0.01(3) 0.00(2) C83 0.09(3) 0.13(3) 0.13(3) 0.00(3) 0.01(2) 0.00(2) C84 0.141(15) 0.141(15) 0.141(15) 0.0000(10) 0.0059(12) 0.0000(10) C85 0.047(16) 0.17(4) 0.12(3) 0.00(3) 0.004(17) -0.02(2) C86 0.15(4) 0.08(2) 0.11(3) -0.030(19) 0.01(2) 0.06(2) C87 0.6(2) 0.06(2) 0.39(12) 0.05(4) 0.42(15) 0.07(5) C88 0.11(2) 0.086(18) 0.055(14) 0.021(13) -0.035(14) 0.013(17) C89 0.068(16) 0.073(16) 0.092(19) 0.007(14) 0.016(14) 0.001(13) C90 0.10(2) 0.088(19) 0.09(2) -0.023(16) 0.024(17) 0.010(18) C91 0.09(2) 0.062(14) 0.085(18) -0.010(13) 0.001(15) 0.021(14) C92 0.063(17) 0.11(2) 0.09(2) 0.042(19) 0.014(15) 0.029(16) C93 0.073(17) 0.085(17) 0.068(14) -0.009(13) 0.016(12) 0.040(14) C94 0.075(17) 0.062(14) 0.085(18) 0.002(12) 0.003(14) -0.019(13) C95 0.27(8) 0.58(18) 0.05(2) 0.00(5) 0.00(3) -0.32(11) C96 0.167(19) 0.167(19) 0.167(19) 0.0000(10) 0.0069(13) -0.0001(10) C97 0.023(9) 0.071(14) 0.12(2) -0.032(14) -0.002(11) 0.032(9) C98 0.46(15) 0.042(17) 0.28(9) -0.03(3) -0.20(10) -0.02(4) C99 0.28(8) 0.22(6) 0.09(3) -0.08(4) 0.02(4) -0.15(6) C101 0.075(17) 0.095(19) 0.045(12) -0.005(11) -0.009(11) 0.008(13) C102 0.062(14) 0.080(16) 0.075(15) 0.027(13) -0.016(11) -0.037(13) C103 0.30(7) 0.052(16) 0.18(4) -0.01(2) -0.15(5) 0.06(3) C104 0.059(15) 0.087(16) 0.078(15) -0.017(15) 0.024(12) -0.019(12) C105 0.050(13) 0.083(18) 0.11(2) 0.004(16) 0.003(13) -0.014(12) C106 0.065(15) 0.086(17) 0.083(18) 0.035(15) -0.010(13) 0.008(13) O111 0.26(5) 0.064(14) 0.19(3) 0.046(18) -0.10(3) -0.06(2) C112 0.15(4) 0.063(16) 0.08(2) -0.004(15) -0.01(2) 0.01(2) C113 0.28(7) 0.30(8) 0.043(15) 0.00(3) -0.02(2) -0.23(7) C114 0.08(2) 0.12(3) 0.13(3) 0.03(2) -0.016(19) 0.020(19) C115 0.17(4) 0.059(16) 0.11(3) 0.011(16) -0.03(2) 0.02(2) _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 C1 C2 1.284(19) . ? C1 C101 1.29(4) . ? C2 Au1 2.080(15) . ? Au1 C11 1.94(2) . ? C3 C4 1.287(19) . ? C3 C103 1.50(6) . ? C4 Au2 1.89(3) . ? Au2 C41 2.01(3) . ? C5 C6 1.275(19) . ? C5 C105 1.44(4) . ? C6 Au3 1.97(2) . ? Au3 C71 2.02(4) . ? C11 N12 1.32(4) . ? C11 N15 1.39(4) . ? N12 C13 1.44(5) . ? N12 C16 1.47(5) . ? C13 C14 1.22(5) . ? C13 H13A 0.9500 . ? C14 N15 1.43(4) . ? C14 H14A 0.9500 . ? N15 C28 1.49(3) . ? C16 C21 1.36(6) . ? C16 C17 1.45(4) . ? C17 C18 1.41(6) . ? C17 C22 1.62(5) . ? C18 C19 1.61(8) . ? C18 H18A 0.9500 . ? C19 C20 1.16(5) . ? C19 H19A 0.9500 . ? C20 C21 1.40(5) . ? C20 H20A 0.9500 . ? C21 C25 1.41(6) . ? C22 C23 1.43(7) . ? C22 C24 1.52(6) . ? C22 H22A 1.0000 . ? C23 H23A 0.9800 . ? C23 H23B 0.9800 . ? C23 H23C 0.9800 . ? C24 H24A 0.9800 . ? C24 H24B 0.9800 . ? C24 H24C 0.9800 . ? C25 C27 1.55(7) . ? C25 C26 1.55(6) . ? C25 H25A 1.0000 . ? C26 H26A 0.9800 . ? C26 H26B 0.9800 . ? C26 H26C 0.9800 . ? C27 H27A 0.9800 . ? C27 H27B 0.9800 . ? C27 H27C 0.9800 . ? C28 C29 1.31(4) . ? C28 C33 1.46(4) . ? C29 C30 1.34(3) . ? C29 C34 1.51(4) . ? C30 C31 1.46(6) . ? C30 H30A 0.9500 . ? C31 C32 1.42(7) . ? C31 H31A 0.9500 . ? C32 C33 1.33(6) . ? C32 H32A 0.9500 . ? C33 C37 1.46(4) . ? C34 C35 1.39(7) . ? C34 C36 1.45(5) . ? C34 H34A 1.0000 . ? C35 H35A 0.9800 . ? C35 H35B 0.9800 . ? C35 H35C 0.9800 . ? C36 H36A 0.9800 . ? C36 H36B 0.9800 . ? C36 H36C 0.9800 . ? C37 C38 1.49(5) . ? C37 C39 1.61(6) . ? C37 H37A 1.0000 . ? C38 H38A 0.9800 . ? C38 H38B 0.9800 . ? C38 H38C 0.9800 . ? C39 H39A 0.9800 . ? C39 H39B 0.9800 . ? C39 H39C 0.9800 . ? C41 N42 1.34(3) . ? C41 N45 1.41(4) . ? N42 C46 1.41(4) . ? N42 C43 1.43(4) . ? C43 C44 1.35(6) . ? C43 H43A 0.9500 . ? C44 N45 1.38(4) . ? C44 H44A 0.9500 . ? N45 C58 1.39(4) . ? C46 C47 1.42(4) . ? C46 C51 1.47(5) . ? C47 C48 1.33(5) . ? C47 C52 1.40(5) . ? C48 C49 1.50(5) . ? C48 H48A 0.9500 . ? C49 C50 1.31(5) . ? C49 H49A 0.9500 . ? C50 C51 1.37(5) . ? C50 H50A 0.9500 . ? C51 C55 1.51(4) . ? C52 C53 1.30(6) . ? C52 C54 1.65(5) . ? C52 H52A 1.0000 . ? C53 H53A 0.9800 . ? C53 H53B 0.9800 . ? C53 H53C 0.9800 . ? C54 H54A 0.9800 . ? C54 H54B 0.9800 . ? C54 H54C 0.9800 . ? C55 C56 1.50(7) . ? C55 C57 1.63(5) . ? C55 H55A 1.0000 . ? C56 H56A 0.9800 . ? C56 H56B 0.9800 . ? C56 H56C 0.9800 . ? C57 H57A 0.9800 . ? C57 H57B 0.9800 . ? C57 H57C 0.9800 . ? C58 C59 1.31(4) . ? C58 C63 1.49(5) . ? C59 C64 1.45(4) . ? C59 C60 1.53(4) . ? C60 C61 1.24(5) . ? C60 H60A 0.9500 . ? C61 C62 1.43(4) . ? C61 H61A 0.9500 . ? C62 C63 1.35(4) . ? C62 H62A 0.9500 . ? C63 C67 1.36(7) . ? C64 C66 1.46(5) . ? C64 C65 1.59(5) . ? C64 H64A 1.0000 . ? C65 H65A 0.9800 . ? C65 H65B 0.9800 . ? C65 H65C 0.9800 . ? C66 H66A 0.9800 . ? C66 H66B 0.9800 . ? C66 H66C 0.9800 . ? C67 C69 1.47(5) . ? C67 C68 1.59(7) . ? C67 H67A 1.0000 . ? C68 H68A 0.9800 . ? C68 H68B 0.9800 . ? C68 H68C 0.9800 . ? C69 H69A 0.9800 . ? C69 H69B 0.9800 . ? C69 H69C 0.9800 . ? C71 N72 1.33(5) . ? C71 N75 1.36(4) . ? N72 C73 1.45(3) . ? N72 C76 1.50(4) . ? C73 C74 1.33(5) . ? C73 H73A 0.9500 . ? C74 N75 1.35(4) . ? C74 H74A 0.9500 . ? N75 C88 1.48(4) . ? C76 C81 1.31(4) . ? C76 C77 1.52(5) . ? C77 C78 1.33(5) . ? C77 C82 1.53(2) . ? C78 C79 1.50(6) . ? C78 H78A 0.9500 . ? C79 C80 1.36(6) . ? C79 H79A 0.9500 . ? C80 C81 1.43(4) . ? C80 H80A 0.9500 . ? C81 C85 1.50(6) . ? C82 C83 1.50(7) . ? C82 C84 1.55(7) . ? C82 H82A 1.0000 . ? C83 H83A 0.9800 . ? C83 H83B 0.9800 . ? C83 H83C 0.9800 . ? C84 H84A 0.9800 . ? C84 H84B 0.9800 . ? C84 H84C 0.9800 . ? C85 C86 1.48(6) . ? C85 C87 1.60(9) . ? C85 H85A 1.0000 . ? C86 H86A 0.9800 . ? C86 H86B 0.9800 . ? C86 H86C 0.9800 . ? C87 H87A 0.9800 . ? C87 H87B 0.9800 . ? C87 H87C 0.9800 . ? C88 C93 1.30(5) . ? C88 C89 1.40(5) . ? C89 C94 1.38(4) . ? C89 C90 1.48(4) . ? C90 C91 1.25(5) . ? C90 H90A 0.9500 . ? C91 C92 1.30(5) . ? C91 H91A 0.9500 . ? C92 C93 1.55(4) . ? C92 H92A 0.9500 . ? C93 C97 1.66(4) . ? C94 C96 1.46(7) . ? C94 C95 1.45(12) . ? C94 H94A 1.0000 . ? C95 H95A 0.9800 . ? C95 H95B 0.9800 . ? C95 H95C 0.9800 . ? C96 H96A 0.9800 . ? C96 H96B 0.9800 . ? C96 H96C 0.9800 . ? C97 C99 1.61(7) . ? C97 C98 1.63(10) . ? C97 H97A 1.0000 . ? C98 H98A 0.9800 . ? C98 H98B 0.9800 . ? C98 H98C 0.9800 . ? C99 H99A 0.9800 . ? C99 H99B 0.9800 . ? C99 H99C 0.9800 . ? C101 C106 1.32(4) . ? C101 C102 1.47(4) . ? C102 C103 1.33(5) . ? C102 H10A 0.9500 . ? C103 C104 1.45(6) . ? C104 C105 1.44(4) . ? C104 H10B 0.9500 . ? C105 C106 1.47(5) . ? C106 H10C 0.9500 . ? O111 C112 1.12(5) . ? O111 C115 1.43(5) . ? C112 C113 1.42(8) . ? C112 H11A 0.9900 . ? C112 H11B 0.9900 . ? C113 C114 1.58(6) . ? C113 H11C 0.9900 . ? C113 H11D 0.9900 . ? C114 C115 1.43(6) . ? C114 H11E 0.9900 . ? C114 H11F 0.9900 . ? C115 H11G 0.9900 . ? C115 H11H 0.9900 . ? 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 C2 C1 C101 174(5) . . ? C1 C2 Au1 160(3) . . ? C11 Au1 C2 175.7(10) . . ? C4 C3 C103 159(4) . . ? C3 C4 Au2 174(3) . . ? C4 Au2 C41 176.4(15) . . ? C6 C5 C105 174(3) . . ? C5 C6 Au3 158(2) . . ? C6 Au3 C71 179.4(15) . . ? N12 C11 N15 104(2) . . ? N12 C11 Au1 132(2) . . ? N15 C11 Au1 123.7(18) . . ? C11 N12 C13 106(3) . . ? C11 N12 C16 122(3) . . ? C13 N12 C16 132(3) . . ? C14 C13 N12 115(5) . . ? C14 C13 H13A 122.4 . . ? N12 C13 H13A 122.4 . . ? C13 C14 N15 102(3) . . ? C13 C14 H14A 128.9 . . ? N15 C14 H14A 129.0 . . ? C11 N15 C14 112.3(19) . . ? C11 N15 C28 121(2) . . ? C14 N15 C28 127(2) . . ? C21 C16 C17 126(4) . . ? C21 C16 N12 115(3) . . ? C17 C16 N12 116(5) . . ? C18 C17 C16 116(4) . . ? C18 C17 C22 121(3) . . ? C16 C17 C22 123(3) . . ? C17 C18 C19 115(4) . . ? C17 C18 H18A 122.7 . . ? C19 C18 H18A 122.7 . . ? C20 C19 C18 115(4) . . ? C20 C19 H19A 122.4 . . ? C18 C19 H19A 122.4 . . ? C19 C20 C21 134(4) . . ? C19 C20 H20A 112.9 . . ? C21 C20 H20A 112.9 . . ? C16 C21 C25 128(3) . . ? C16 C21 C20 109(3) . . ? C25 C21 C20 120(3) . . ? C23 C22 C24 112(3) . . ? C23 C22 C17 113(4) . . ? C24 C22 C17 101(3) . . ? C23 C22 H22A 110.1 . . ? C24 C22 H22A 110.1 . . ? C17 C22 H22A 110.1 . . ? C22 C23 H23A 109.5 . . ? C22 C23 H23B 109.5 . . ? H23A C23 H23B 109.5 . . ? C22 C23 H23C 109.4 . . ? H23A C23 H23C 109.5 . . ? H23B C23 H23C 109.5 . . ? C22 C24 H24A 109.4 . . ? C22 C24 H24B 109.5 . . ? H24A C24 H24B 109.5 . . ? C22 C24 H24C 109.5 . . ? H24A C24 H24C 109.5 . . ? H24B C24 H24C 109.5 . . ? C21 C25 C27 116(4) . . ? C21 C25 C26 111(3) . . ? C27 C25 C26 107(4) . . ? C21 C25 H25A 107.8 . . ? C27 C25 H25A 107.8 . . ? C26 C25 H25A 107.9 . . ? C25 C26 H26A 109.5 . . ? C25 C26 H26B 109.5 . . ? H26A C26 H26B 109.5 . . ? C25 C26 H26C 109.5 . . ? H26A C26 H26C 109.5 . . ? H26B C26 H26C 109.5 . . ? C25 C27 H27A 109.5 . . ? C25 C27 H27B 109.5 . . ? H27A C27 H27B 109.5 . . ? C25 C27 H27C 109.4 . . ? H27A C27 H27C 109.5 . . ? H27B C27 H27C 109.5 . . ? C29 C28 C33 125(3) . . ? C29 C28 N15 124(3) . . ? C33 C28 N15 110(3) . . ? C28 C29 C30 124(3) . . ? C28 C29 C34 117(2) . . ? C30 C29 C34 118(3) . . ? C29 C30 C31 115(3) . . ? C29 C30 H30A 122.7 . . ? C31 C30 H30A 122.7 . . ? C32 C31 C30 118(3) . . ? C32 C31 H31A 121.0 . . ? C30 C31 H31A 121.0 . . ? C33 C32 C31 125(4) . . ? C33 C32 H32A 117.4 . . ? C31 C32 H32A 117.3 . . ? C32 C33 C37 120(3) . . ? C32 C33 C28 110(4) . . ? C37 C33 C28 128(3) . . ? C35 C34 C36 105(3) . . ? C35 C34 C29 114(4) . . ? C36 C34 C29 111(3) . . ? C35 C34 H34A 109.1 . . ? C36 C34 H34A 109.1 . . ? C29 C34 H34A 109.1 . . ? C34 C35 H35A 109.5 . . ? C34 C35 H35B 109.5 . . ? H35A C35 H35B 109.5 . . ? C34 C35 H35C 109.5 . . ? H35A C35 H35C 109.5 . . ? H35B C35 H35C 109.5 . . ? C34 C36 H36A 109.5 . . ? C34 C36 H36B 109.5 . . ? H36A C36 H36B 109.5 . . ? C34 C36 H36C 109.5 . . ? H36A C36 H36C 109.5 . . ? H36B C36 H36C 109.5 . . ? C33 C37 C38 113(4) . . ? C33 C37 C39 110(3) . . ? C38 C37 C39 116(3) . . ? C33 C37 H37A 105.6 . . ? C38 C37 H37A 105.6 . . ? C39 C37 H37A 105.6 . . ? C37 C38 H38A 109.5 . . ? C37 C38 H38B 109.5 . . ? H38A C38 H38B 109.5 . . ? C37 C38 H38C 109.5 . . ? H38A C38 H38C 109.5 . . ? H38B C38 H38C 109.5 . . ? C37 C39 H39A 109.5 . . ? C37 C39 H39B 109.5 . . ? H39A C39 H39B 109.5 . . ? C37 C39 H39C 109.5 . . ? H39A C39 H39C 109.5 . . ? H39B C39 H39C 109.5 . . ? N42 C41 N45 106(2) . . ? N42 C41 Au2 130.0(19) . . ? N45 C41 Au2 123.5(16) . . ? C41 N42 C46 121(2) . . ? C41 N42 C43 110(3) . . ? C46 N42 C43 129(3) . . ? C44 C43 N42 106(3) . . ? C44 C43 H43A 127.1 . . ? N42 C43 H43A 127.1 . . ? C43 C44 N45 110(3) . . ? C43 C44 H44A 125.2 . . ? N45 C44 H44A 125.2 . . ? C44 N45 C58 129(3) . . ? C44 N45 C41 108(3) . . ? C58 N45 C41 123(2) . . ? N42 C46 C47 114(3) . . ? N42 C46 C51 119(2) . . ? C47 C46 C51 126(3) . . ? C48 C47 C52 121(3) . . ? C48 C47 C46 113(3) . . ? C52 C47 C46 125(3) . . ? C47 C48 C49 121(3) . . ? C47 C48 H48A 119.5 . . ? C49 C48 H48A 119.4 . . ? C50 C49 C48 123(3) . . ? C50 C49 H49A 118.4 . . ? C48 C49 H49A 118.3 . . ? C49 C50 C51 120(3) . . ? C49 C50 H50A 120.1 . . ? C51 C50 H50A 120.1 . . ? C50 C51 C46 115(3) . . ? C50 C51 C55 123(4) . . ? C46 C51 C55 120(3) . . ? C53 C52 C47 120(3) . . ? C53 C52 C54 111(3) . . ? C47 C52 C54 106(3) . . ? C53 C52 H52A 106.3 . . ? C47 C52 H52A 106.3 . . ? C54 C52 H52A 106.3 . . ? C52 C53 H53A 109.5 . . ? C52 C53 H53B 109.5 . . ? H53A C53 H53B 109.5 . . ? C52 C53 H53C 109.5 . . ? H53A C53 H53C 109.5 . . ? H53B C53 H53C 109.5 . . ? C52 C54 H54A 109.5 . . ? C52 C54 H54B 109.5 . . ? H54A C54 H54B 109.5 . . ? C52 C54 H54C 109.5 . . ? H54A C54 H54C 109.5 . . ? H54B C54 H54C 109.5 . . ? C56 C55 C51 106(3) . . ? C56 C55 C57 102(4) . . ? C51 C55 C57 110(4) . . ? C56 C55 H55A 112.7 . . ? C51 C55 H55A 112.8 . . ? C57 C55 H55A 112.8 . . ? C55 C56 H56A 109.5 . . ? C55 C56 H56B 109.5 . . ? H56A C56 H56B 109.5 . . ? C55 C56 H56C 109.5 . . ? H56A C56 H56C 109.5 . . ? H56B C56 H56C 109.5 . . ? C55 C57 H57A 109.4 . . ? C55 C57 H57B 109.5 . . ? H57A C57 H57B 109.5 . . ? C55 C57 H57C 109.5 . . ? H57A C57 H57C 109.5 . . ? H57B C57 H57C 109.5 . . ? C59 C58 N45 120(3) . . ? C59 C58 C63 121(3) . . ? N45 C58 C63 118(3) . . ? C58 C59 C64 130(3) . . ? C58 C59 C60 113(3) . . ? C64 C59 C60 117(3) . . ? C61 C60 C59 127(3) . . ? C61 C60 H60A 116.5 . . ? C59 C60 H60A 116.5 . . ? C60 C61 C62 119(3) . . ? C60 C61 H61A 120.7 . . ? C62 C61 H61A 120.7 . . ? C63 C62 C61 119(3) . . ? C63 C62 H62A 120.3 . . ? C61 C62 H62A 120.3 . . ? C62 C63 C67 116(4) . . ? C62 C63 C58 120(3) . . ? C67 C63 C58 123(3) . . ? C66 C64 C59 110(3) . . ? C66 C64 C65 115(4) . . ? C59 C64 C65 123(3) . . ? C66 C64 H64A 101.2 . . ? C59 C64 H64A 101.2 . . ? C65 C64 H64A 101.1 . . ? C64 C65 H65A 109.5 . . ? C64 C65 H65B 109.4 . . ? H65A C65 H65B 109.5 . . ? C64 C65 H65C 109.5 . . ? H65A C65 H65C 109.5 . . ? H65B C65 H65C 109.5 . . ? C64 C66 H66A 109.4 . . ? C64 C66 H66B 109.5 . . ? H66A C66 H66B 109.5 . . ? C64 C66 H66C 109.5 . . ? H66A C66 H66C 109.5 . . ? H66B C66 H66C 109.5 . . ? C63 C67 C69 131(4) . . ? C63 C67 C68 111(4) . . ? C69 C67 C68 106(4) . . ? C63 C67 H67A 101.6 . . ? C69 C67 H67A 101.6 . . ? C68 C67 H67A 101.6 . . ? C67 C68 H68A 109.5 . . ? C67 C68 H68B 109.5 . . ? H68A C68 H68B 109.5 . . ? C67 C68 H68C 109.5 . . ? H68A C68 H68C 109.5 . . ? H68B C68 H68C 109.5 . . ? C67 C69 H69A 109.5 . . ? C67 C69 H69B 109.4 . . ? H69A C69 H69B 109.5 . . ? C67 C69 H69C 109.5 . . ? H69A C69 H69C 109.5 . . ? H69B C69 H69C 109.5 . . ? N72 C71 N75 104(3) . . ? N72 C71 Au3 128(3) . . ? N75 C71 Au3 127(3) . . ? C71 N72 C73 109(3) . . ? C71 N72 C76 124(2) . . ? C73 N72 C76 126(2) . . ? C74 C73 N72 106(2) . . ? C74 C73 H73A 127.0 . . ? N72 C73 H73A 127.0 . . ? C73 C74 N75 107(3) . . ? C73 C74 H74A 126.6 . . ? N75 C74 H74A 126.6 . . ? C71 N75 C74 113(3) . . ? C71 N75 C88 126(2) . . ? C74 N75 C88 119(2) . . ? C81 C76 N72 118(3) . . ? C81 C76 C77 131(3) . . ? N72 C76 C77 110(2) . . ? C78 C77 C76 110(3) . . ? C78 C77 C82 128(4) . . ? C76 C77 C82 122(3) . . ? C77 C78 C79 125(3) . . ? C77 C78 H78A 117.7 . . ? C79 C78 H78A 117.6 . . ? C80 C79 C78 117(3) . . ? C80 C79 H79A 121.4 . . ? C78 C79 H79A 121.4 . . ? C79 C80 C81 123(3) . . ? C79 C80 H80A 118.5 . . ? C81 C80 H80A 118.5 . . ? C76 C81 C80 114(3) . . ? C76 C81 C85 126(3) . . ? C80 C81 C85 120(3) . . ? C83 C82 C77 105(4) . . ? C83 C82 C84 103(4) . . ? C77 C82 C84 109(3) . . ? C83 C82 H82A 113.2 . . ? C77 C82 H82A 113.3 . . ? C84 C82 H82A 113.3 . . ? C82 C83 H83A 109.4 . . ? C82 C83 H83B 109.5 . . ? H83A C83 H83B 109.5 . . ? C82 C83 H83C 109.5 . . ? H83A C83 H83C 109.5 . . ? H83B C83 H83C 109.5 . . ? C82 C84 H84A 109.4 . . ? C82 C84 H84B 109.5 . . ? H84A C84 H84B 109.5 . . ? C82 C84 H84C 109.5 . . ? H84A C84 H84C 109.5 . . ? H84B C84 H84C 109.5 . . ? C86 C85 C81 111(4) . . ? C86 C85 C87 119(6) . . ? C81 C85 C87 107(5) . . ? C86 C85 H85A 106.4 . . ? C81 C85 H85A 106.4 . . ? C87 C85 H85A 106.4 . . ? C85 C86 H86A 109.5 . . ? C85 C86 H86B 109.5 . . ? H86A C86 H86B 109.5 . . ? C85 C86 H86C 109.5 . . ? H86A C86 H86C 109.5 . . ? H86B C86 H86C 109.5 . . ? C85 C87 H87A 109.4 . . ? C85 C87 H87B 109.4 . . ? H87A C87 H87B 109.5 . . ? C85 C87 H87C 109.5 . . ? H87A C87 H87C 109.5 . . ? H87B C87 H87C 109.5 . . ? C93 C88 C89 120(3) . . ? C93 C88 N75 125(3) . . ? C89 C88 N75 115(3) . . ? C94 C89 C88 125(3) . . ? C94 C89 C90 123(3) . . ? C88 C89 C90 112(3) . . ? C91 C90 C89 122(3) . . ? C91 C90 H90A 119.2 . . ? C89 C90 H90A 119.2 . . ? C90 C91 C92 132(3) . . ? C90 C91 H91A 114.1 . . ? C92 C91 H91A 114.1 . . ? C91 C92 C93 106(3) . . ? C91 C92 H92A 127.1 . . ? C93 C92 H92A 127.1 . . ? C88 C93 C92 126(3) . . ? C88 C93 C97 122(2) . . ? C92 C93 C97 112(3) . . ? C89 C94 C96 118(4) . . ? C89 C94 C95 105(4) . . ? C96 C94 C95 105(4) . . ? C89 C94 H94A 109.6 . . ? C96 C94 H94A 109.7 . . ? C95 C94 H94A 109.6 . . ? C94 C95 H95A 109.5 . . ? C94 C95 H95B 109.4 . . ? H95A C95 H95B 109.5 . . ? C94 C95 H95C 109.5 . . ? H95A C95 H95C 109.5 . . ? H95B C95 H95C 109.5 . . ? C94 C96 H96A 109.5 . . ? C94 C96 H96B 109.4 . . ? H96A C96 H96B 109.5 . . ? C94 C96 H96C 109.5 . . ? H96A C96 H96C 109.5 . . ? H96B C96 H96C 109.5 . . ? C99 C97 C98 118(4) . . ? C99 C97 C93 107(3) . . ? C98 C97 C93 106(3) . . ? C99 C97 H97A 108.5 . . ? C98 C97 H97A 108.4 . . ? C93 C97 H97A 108.4 . . ? C97 C98 H98A 109.5 . . ? C97 C98 H98B 109.5 . . ? H98A C98 H98B 109.5 . . ? C97 C98 H98C 109.5 . . ? H98A C98 H98C 109.5 . . ? H98B C98 H98C 109.5 . . ? C97 C99 H99A 109.5 . . ? C97 C99 H99B 109.5 . . ? H99A C99 H99B 109.5 . . ? C97 C99 H99C 109.4 . . ? H99A C99 H99C 109.5 . . ? H99B C99 H99C 109.5 . . ? C1 C101 C106 128(4) . . ? C1 C101 C102 107(3) . . ? C106 C101 C102 125(3) . . ? C103 C102 C101 116(3) . . ? C103 C102 H10A 122.2 . . ? C101 C102 H10A 122.2 . . ? C102 C103 C104 121(4) . . ? C102 C103 C3 124(3) . . ? C104 C103 C3 102(4) . . ? C103 C104 C105 116(3) . . ? C103 C104 H10B 121.8 . . ? C105 C104 H10B 121.7 . . ? C5 C105 C104 126(3) . . ? C5 C105 C106 115(3) . . ? C104 C105 C106 118(3) . . ? C101 C106 C105 118(3) . . ? C101 C106 H10C 121.2 . . ? C105 C106 H10C 121.2 . . ? C112 O111 C115 113(4) . . ? O111 C112 C113 116(5) . . ? O111 C112 H11A 108.3 . . ? C113 C112 H11A 108.2 . . ? O111 C112 H11B 108.2 . . ? C113 C112 H11B 108.2 . . ? H11A C112 H11B 107.4 . . ? C112 C113 C114 88(3) . . ? C112 C113 H11C 114.1 . . ? C114 C113 H11C 114.0 . . ? C112 C113 H11D 114.0 . . ? C114 C113 H11D 114.0 . . ? H11C C113 H11D 111.2 . . ? C115 C114 C113 111(3) . . ? C115 C114 H11E 109.5 . . ? C113 C114 H11E 109.6 . . ? C115 C114 H11F 109.5 . . ? C113 C114 H11F 109.5 . . ? H11E C114 H11F 108.1 . . ? C114 C115 O111 96(3) . . ? C114 C115 H11G 112.6 . . ? O111 C115 H11G 112.6 . . ? C114 C115 H11H 112.6 . . ? O111 C115 H11H 112.5 . . ? H11G C115 H11H 110.1 . . ? loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag C101 C1 C2 Au1 -3(53) . . . . ? C1 C2 Au1 C11 -101(15) . . . . ? C103 C3 C4 Au2 153(21) . . . . ? C3 C4 Au2 C41 -6(40) . . . . ? C105 C5 C6 Au3 138(26) . . . . ? C5 C6 Au3 C71 43(100) . . . . ? C2 Au1 C11 N12 106(13) . . . . ? C2 Au1 C11 N15 -71(14) . . . . ? N15 C11 N12 C13 -2(3) . . . . ? Au1 C11 N12 C13 -179(2) . . . . ? N15 C11 N12 C16 -179(3) . . . . ? Au1 C11 N12 C16 4(5) . . . . ? C11 N12 C13 C14 3(4) . . . . ? C16 N12 C13 C14 180(4) . . . . ? N12 C13 C14 N15 -2(4) . . . . ? N12 C11 N15 C14 0(3) . . . . ? Au1 C11 N15 C14 178(2) . . . . ? N12 C11 N15 C28 179(3) . . . . ? Au1 C11 N15 C28 -4(3) . . . . ? C13 C14 N15 C11 1(4) . . . . ? C13 C14 N15 C28 -177(3) . . . . ? C11 N12 C16 C21 -99(3) . . . . ? C13 N12 C16 C21 85(5) . . . . ? C11 N12 C16 C17 99(3) . . . . ? C13 N12 C16 C17 -78(4) . . . . ? C21 C16 C17 C18 20(5) . . . . ? N12 C16 C17 C18 180(3) . . . . ? C21 C16 C17 C22 -170(4) . . . . ? N12 C16 C17 C22 -10(4) . . . . ? C16 C17 C18 C19 -12(5) . . . . ? C22 C17 C18 C19 178(4) . . . . ? C17 C18 C19 C20 12(6) . . . . ? C18 C19 C20 C21 -21(8) . . . . ? C17 C16 C21 C25 178(4) . . . . ? N12 C16 C21 C25 18(5) . . . . ? C17 C16 C21 C20 -23(4) . . . . ? N12 C16 C21 C20 177(3) . . . . ? C19 C20 C21 C16 26(7) . . . . ? C19 C20 C21 C25 -173(5) . . . . ? C18 C17 C22 C23 -44(5) . . . . ? C16 C17 C22 C23 146(3) . . . . ? C18 C17 C22 C24 76(5) . . . . ? C16 C17 C22 C24 -94(3) . . . . ? C16 C21 C25 C27 99(5) . . . . ? C20 C21 C25 C27 -58(5) . . . . ? C16 C21 C25 C26 -140(4) . . . . ? C20 C21 C25 C26 63(5) . . . . ? C11 N15 C28 C29 94(4) . . . . ? C14 N15 C28 C29 -89(4) . . . . ? C11 N15 C28 C33 -83(3) . . . . ? C14 N15 C28 C33 94(3) . . . . ? C33 C28 C29 C30 -3(6) . . . . ? N15 C28 C29 C30 -180(3) . . . . ? C33 C28 C29 C34 176(3) . . . . ? N15 C28 C29 C34 -1(5) . . . . ? C28 C29 C30 C31 5(5) . . . . ? C34 C29 C30 C31 -174(3) . . . . ? C29 C30 C31 C32 3(6) . . . . ? C30 C31 C32 C33 -16(7) . . . . ? C31 C32 C33 C37 -177(4) . . . . ? C31 C32 C33 C28 17(6) . . . . ? C29 C28 C33 C32 -8(5) . . . . ? N15 C28 C33 C32 169(3) . . . . ? C29 C28 C33 C37 -172(3) . . . . ? N15 C28 C33 C37 5(5) . . . . ? C28 C29 C34 C35 132(3) . . . . ? C30 C29 C34 C35 -49(4) . . . . ? C28 C29 C34 C36 -111(4) . . . . ? C30 C29 C34 C36 68(4) . . . . ? C32 C33 C37 C38 91(4) . . . . ? C28 C33 C37 C38 -106(4) . . . . ? C32 C33 C37 C39 -41(4) . . . . ? C28 C33 C37 C39 122(4) . . . . ? C4 Au2 C41 N42 -117(18) . . . . ? C4 Au2 C41 N45 57(20) . . . . ? N45 C41 N42 C46 -174(2) . . . . ? Au2 C41 N42 C46 2(4) . . . . ? N45 C41 N42 C43 2(3) . . . . ? Au2 C41 N42 C43 178(2) . . . . ? C41 N42 C43 C44 -2(4) . . . . ? C46 N42 C43 C44 173(3) . . . . ? N42 C43 C44 N45 1(5) . . . . ? C43 C44 N45 C58 -177(3) . . . . ? C43 C44 N45 C41 0(5) . . . . ? N42 C41 N45 C44 -1(4) . . . . ? Au2 C41 N45 C44 -177(3) . . . . ? N42 C41 N45 C58 176(2) . . . . ? Au2 C41 N45 C58 0(4) . . . . ? C41 N42 C46 C47 93(3) . . . . ? C43 N42 C46 C47 -82(3) . . . . ? C41 N42 C46 C51 -92(3) . . . . ? C43 N42 C46 C51 93(4) . . . . ? N42 C46 C47 C48 -177(3) . . . . ? C51 C46 C47 C48 8(4) . . . . ? N42 C46 C47 C52 5(4) . . . . ? C51 C46 C47 C52 -170(3) . . . . ? C52 C47 C48 C49 174(3) . . . . ? C46 C47 C48 C49 -4(4) . . . . ? C47 C48 C49 C50 4(5) . . . . ? C48 C49 C50 C51 -7(6) . . . . ? C49 C50 C51 C46 9(6) . . . . ? C49 C50 C51 C55 175(4) . . . . ? N42 C46 C51 C50 175(3) . . . . ? C47 C46 C51 C50 -11(5) . . . . ? N42 C46 C51 C55 8(5) . . . . ? C47 C46 C51 C55 -177(3) . . . . ? C48 C47 C52 C53 -49(5) . . . . ? C46 C47 C52 C53 129(3) . . . . ? C48 C47 C52 C54 78(4) . . . . ? C46 C47 C52 C54 -105(3) . . . . ? C50 C51 C55 C56 54(6) . . . . ? C46 C51 C55 C56 -141(5) . . . . ? C50 C51 C55 C57 -55(6) . . . . ? C46 C51 C55 C57 110(4) . . . . ? C44 N45 C58 C59 -79(4) . . . . ? C41 N45 C58 C59 104(3) . . . . ? C44 N45 C58 C63 97(4) . . . . ? C41 N45 C58 C63 -80(3) . . . . ? N45 C58 C59 C64 -5(5) . . . . ? C63 C58 C59 C64 179(3) . . . . ? N45 C58 C59 C60 178(2) . . . . ? C63 C58 C59 C60 2(4) . . . . ? C58 C59 C60 C61 4(5) . . . . ? C64 C59 C60 C61 -173(4) . . . . ? C59 C60 C61 C62 -9(6) . . . . ? C60 C61 C62 C63 7(6) . . . . ? C61 C62 C63 C67 168(4) . . . . ? C61 C62 C63 C58 -1(5) . . . . ? C59 C58 C63 C62 -3(4) . . . . ? N45 C58 C63 C62 -179(3) . . . . ? C59 C58 C63 C67 -171(3) . . . . ? N45 C58 C63 C67 12(4) . . . . ? C58 C59 C64 C66 -85(5) . . . . ? C60 C59 C64 C66 91(4) . . . . ? C58 C59 C64 C65 133(4) . . . . ? C60 C59 C64 C65 -51(6) . . . . ? C62 C63 C67 C69 -56(6) . . . . ? C58 C63 C67 C69 112(5) . . . . ? C62 C63 C67 C68 79(4) . . . . ? C58 C63 C67 C68 -112(4) . . . . ? C6 Au3 C71 N72 176(100) . . . . ? C6 Au3 C71 N75 -12(100) . . . . ? N75 C71 N72 C73 -2(4) . . . . ? Au3 C71 N72 C73 171(3) . . . . ? N75 C71 N72 C76 178(3) . . . . ? Au3 C71 N72 C76 -9(5) . . . . ? C71 N72 C73 C74 -4(3) . . . . ? C76 N72 C73 C74 177(3) . . . . ? N72 C73 C74 N75 8(3) . . . . ? N72 C71 N75 C74 7(4) . . . . ? Au3 C71 N75 C74 -166(3) . . . . ? N72 C71 N75 C88 167(3) . . . . ? Au3 C71 N75 C88 -6(5) . . . . ? C73 C74 N75 C71 -10(4) . . . . ? C73 C74 N75 C88 -172(3) . . . . ? C71 N72 C76 C81 -90(4) . . . . ? C73 N72 C76 C81 89(4) . . . . ? C71 N72 C76 C77 92(4) . . . . ? C73 N72 C76 C77 -88(4) . . . . ? C81 C76 C77 C78 3(5) . . . . ? N72 C76 C77 C78 -180(3) . . . . ? C81 C76 C77 C82 -178(4) . . . . ? N72 C76 C77 C82 -1(5) . . . . ? C76 C77 C78 C79 -7(5) . . . . ? C82 C77 C78 C79 175(4) . . . . ? C77 C78 C79 C80 9(6) . . . . ? C78 C79 C80 C81 -7(6) . . . . ? N72 C76 C81 C80 -178(3) . . . . ? C77 C76 C81 C80 -1(5) . . . . ? N72 C76 C81 C85 9(5) . . . . ? C77 C76 C81 C85 -174(4) . . . . ? C79 C80 C81 C76 3(5) . . . . ? C79 C80 C81 C85 177(4) . . . . ? C78 C77 C82 C83 59(5) . . . . ? C76 C77 C82 C83 -120(4) . . . . ? C78 C77 C82 C84 -51(6) . . . . ? C76 C77 C82 C84 131(4) . . . . ? C76 C81 C85 C86 -133(4) . . . . ? C80 C81 C85 C86 54(5) . . . . ? C76 C81 C85 C87 95(5) . . . . ? C80 C81 C85 C87 -77(4) . . . . ? C71 N75 C88 C93 -70(4) . . . . ? C74 N75 C88 C93 90(4) . . . . ? C71 N75 C88 C89 103(4) . . . . ? C74 N75 C88 C89 -98(3) . . . . ? C93 C88 C89 C94 177(3) . . . . ? N75 C88 C89 C94 4(4) . . . . ? C93 C88 C89 C90 -4(4) . . . . ? N75 C88 C89 C90 -177(2) . . . . ? C94 C89 C90 C91 173(3) . . . . ? C88 C89 C90 C91 -7(5) . . . . ? C89 C90 C91 C92 18(6) . . . . ? C90 C91 C92 C93 -13(5) . . . . ? C89 C88 C93 C92 7(5) . . . . ? N75 C88 C93 C92 179(2) . . . . ? C89 C88 C93 C97 179(3) . . . . ? N75 C88 C93 C97 -9(4) . . . . ? C91 C92 C93 C88 0(4) . . . . ? C91 C92 C93 C97 -172(3) . . . . ? C88 C89 C94 C96 113(5) . . . . ? C90 C89 C94 C96 -67(5) . . . . ? C88 C89 C94 C95 -131(4) . . . . ? C90 C89 C94 C95 50(5) . . . . ? C88 C93 C97 C99 118(4) . . . . ? C92 C93 C97 C99 -69(4) . . . . ? C88 C93 C97 C98 -115(4) . . . . ? C92 C93 C97 C98 58(4) . . . . ? C2 C1 C101 C106 -65(47) . . . . ? C2 C1 C101 C102 111(46) . . . . ? C1 C101 C102 C103 176(5) . . . . ? C106 C101 C102 C103 -8(6) . . . . ? C101 C102 C103 C104 24(8) . . . . ? C101 C102 C103 C3 157(5) . . . . ? C4 C3 C103 C102 75(12) . . . . ? C4 C3 C103 C104 -144(8) . . . . ? C102 C103 C104 C105 -29(7) . . . . ? C3 C103 C104 C105 -171(3) . . . . ? C6 C5 C105 C104 -42(32) . . . . ? C6 C5 C105 C106 148(30) . . . . ? C103 C104 C105 C5 -154(4) . . . . ? C103 C104 C105 C106 17(5) . . . . ? C1 C101 C106 C105 172(4) . . . . ? C102 C101 C106 C105 -3(5) . . . . ? C5 C105 C106 C101 169(3) . . . . ? C104 C105 C106 C101 -2(4) . . . . ? C115 O111 C112 C113 39(7) . . . . ? O111 C112 C113 C114 -41(6) . . . . ? C112 C113 C114 C115 29(6) . . . . ? C113 C114 C115 O111 -14(6) . . . . ? C112 O111 C115 C114 -12(6) . . . . ? _diffrn_measured_fraction_theta_max 0.992 _diffrn_reflns_theta_full 25.00 _diffrn_measured_fraction_theta_full 0.999 _refine_diff_density_max 11.367 _refine_diff_density_min -2.611 _refine_diff_density_rms 0.348 #===end