data_7_AdCAACAuNTf2 _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'C29 H39 Au F6 N2 O4 S2' _chemical_formula_sum 'C29 H39 Au F6 N2 O4 S2' _chemical_formula_weight 854.71 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' 'F' 'F' 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'S' 'S' 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'Au' 'Au' -2.0133 8.8022 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _space_group_crystal_system triclinic _space_group_IT_number 2 _space_group_name_H-M_alt 'P -1' _space_group_name_Hall '-P 1' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 10.6841(4) _cell_length_b 11.7943(4) _cell_length_c 14.4679(6) _cell_angle_alpha 75.259(3) _cell_angle_beta 83.293(3) _cell_angle_gamma 85.431(3) _cell_volume 1748.68(11) _cell_formula_units_Z 2 _cell_measurement_temperature 140(2) _cell_measurement_reflns_used 14759 _cell_measurement_theta_min 3.0212 _cell_measurement_theta_max 32.6696 _exptl_crystal_description 'block' _exptl_crystal_colour 'colorless' _exptl_crystal_size_max 0.39 _exptl_crystal_size_mid 0.33 _exptl_crystal_size_min 0.26 _exptl_crystal_density_meas 'not measured' _exptl_crystal_density_diffrn 1.623 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 848 _exptl_absorpt_coefficient_mu 4.392 _exptl_absorpt_correction_type 'multi-scan' _exptl_absorpt_correction_T_min 0.2792 _exptl_absorpt_correction_T_max 0.3947 _exptl_absorpt_process_details ; CrysAlisPro RED, Oxford Diffraction Ltd., Version 1.171.33.66 Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm. ; _exptl_special_details ; ? ; _diffrn_ambient_temperature 140(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type 'Mo-K\a' _diffrn_radiation_source 'Enhance (Mo) X-ray Source' _diffrn_radiation_monochromator 'graphite' _diffrn_measurement_device_type 'Oxford Diffraction Xcalibur 3/Sapphire3 CCD' _diffrn_measurement_method 'Thin slice \w scans' _diffrn_detector_area_resol_mean 16.0050 _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 9077 _diffrn_reflns_av_R_equivalents 0.0290 _diffrn_reflns_av_sigmaI/netI 0.0446 _diffrn_reflns_limit_h_min -14 _diffrn_reflns_limit_h_max 13 _diffrn_reflns_limit_k_min -15 _diffrn_reflns_limit_k_max 9 _diffrn_reflns_limit_l_min -18 _diffrn_reflns_limit_l_max 14 _diffrn_reflns_theta_min 3.03 _diffrn_reflns_theta_max 28.00 _reflns_number_total 7014 _reflns_number_gt 6537 _reflns_threshold_expression I>2sigma(I) _computing_data_collection ; CrysAlisPro, Agilent Technologies, Version 1.171.36.21 (release 14-08-2012 CrysAlis171 .NET) (compiled Sep 14 2012,17:21:16) ; _computing_cell_refinement ; CrysAlisPro, Agilent Technologies, Version 1.171.36.21 (release 14-08-2012 CrysAlis171 .NET) (compiled Sep 14 2012,17:21:16) ; _computing_data_reduction ; CrysAlisPro, Agilent Technologies, Version 1.171.36.21 (release 14-08-2012 CrysAlis171 .NET) (compiled Sep 14 2012,17:21:16) ; _computing_structure_solution 'SHELXS-97 (Sheldrick, 2008)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 2008)' _computing_molecular_graphics 'ORTEP (Johnson, 1976 and Farrugia, 1997)' _computing_publication_material 'SHELXL-97 (Sheldrick, 2008) and WINGX (Farrugia, 1999)' _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^)+(0.0370P)^2^+2.2300P] 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 7014 _refine_ls_number_parameters 403 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0331 _refine_ls_R_factor_gt 0.0298 _refine_ls_wR_factor_ref 0.0794 _refine_ls_wR_factor_gt 0.0775 _refine_ls_goodness_of_fit_ref 1.067 _refine_ls_restrained_S_all 1.067 _refine_ls_shift/su_max 0.001 _refine_ls_shift/su_mean 0.000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Au1 Au 0.417157(13) 0.930026(12) 0.285937(13) 0.01743(6) Uani 1 1 d . . . S2 S 0.32945(10) 1.18476(9) 0.31864(9) 0.0231(2) Uani 1 1 d . . . S1 S 0.57582(10) 1.16372(9) 0.22400(9) 0.0231(2) Uani 1 1 d . . . C2 C 0.4831(4) 0.6635(3) 0.2817(3) 0.0173(9) Uani 1 1 d . . . N1 N 0.2725(3) 0.7297(3) 0.3019(3) 0.0185(8) Uani 1 1 d . . . O4 O 0.2197(3) 1.1180(3) 0.3366(3) 0.0298(8) Uani 1 1 d . . . O1 O 0.5986(3) 1.2676(3) 0.2494(3) 0.0339(8) Uani 1 1 d . . . C4 C 0.2623(4) 0.6013(3) 0.3032(4) 0.0219(10) Uani 1 1 d . . . N2 N 0.4452(3) 1.1063(3) 0.2783(3) 0.0231(9) Uani 1 1 d . . . C5 C 0.1609(3) 0.8078(3) 0.3089(4) 0.0198(9) Uani 1 1 d . . . O2 O 0.6693(3) 1.0714(3) 0.2269(3) 0.0321(8) Uani 1 1 d . . . O3 O 0.3262(3) 1.3054(3) 0.2657(3) 0.0316(8) Uani 1 1 d . . . C7 C 0.0010(4) 0.9416(4) 0.2349(4) 0.0261(10) Uani 1 1 d . . . H7A H -0.0342 0.9857 0.1803 0.031 Uiso 1 1 calc R . . C1 C 0.3882(4) 0.7651(3) 0.2906(3) 0.0169(8) Uani 1 1 d . . . C17 C 0.5402(4) 0.6787(4) 0.1760(3) 0.0194(9) Uani 1 1 d . . . H17A H 0.4717 0.6901 0.1344 0.023 Uiso 1 1 calc R . . C14 C 0.1760(4) 0.8825(4) 0.1244(4) 0.0241(10) Uani 1 1 d . . . H14A H 0.2500 0.8274 0.1292 0.029 Uiso 1 1 calc R . . C25 C 0.5940(4) 0.6511(4) 0.3446(4) 0.0215(9) Uani 1 1 d . . . H25A H 0.5610 0.6447 0.4117 0.026 Uiso 1 1 calc R . . F5 F 0.4683(3) 1.2472(3) 0.4345(3) 0.0491(9) Uani 1 1 d . . . C22 C 0.6254(4) 0.7841(4) 0.1423(4) 0.0217(9) Uani 1 1 d . . . H22A H 0.6592 0.7915 0.0760 0.026 Uiso 1 1 calc R . . H22B H 0.5766 0.8559 0.1464 0.026 Uiso 1 1 calc R . . C3 C 0.3972(4) 0.5564(3) 0.3194(4) 0.0216(9) Uani 1 1 d . . . H3B H 0.4230 0.4965 0.2849 0.026 Uiso 1 1 calc R . . H3C H 0.4040 0.5224 0.3873 0.026 Uiso 1 1 calc R . . C9 C -0.0035(4) 0.8840(4) 0.4064(4) 0.0255(10) Uani 1 1 d . . . H9A H -0.0419 0.8898 0.4662 0.031 Uiso 1 1 calc R . . C6 C 0.1118(4) 0.8735(3) 0.2248(4) 0.0214(10) Uani 1 1 d . . . F3 F 0.4456(3) 1.2822(4) 0.0835(3) 0.0584(10) Uani 1 1 d . . . C24 C 0.6818(4) 0.7535(4) 0.3102(4) 0.0252(10) Uani 1 1 d . . . H24A H 0.6355 0.8259 0.3162 0.030 Uiso 1 1 calc R . . H24B H 0.7508 0.7406 0.3504 0.030 Uiso 1 1 calc R . . F2 F 0.6445(3) 1.2631(3) 0.0462(3) 0.0548(10) Uani 1 1 d . . . C29 C 0.3679(5) 1.1890(5) 0.4379(4) 0.0332(12) Uani 1 1 d . . . C18 C 0.6215(4) 0.5679(4) 0.1665(4) 0.0274(11) Uani 1 1 d . . . H18A H 0.5698 0.5001 0.1848 0.033 Uiso 1 1 calc R . . H18B H 0.6568 0.5764 0.1004 0.033 Uiso 1 1 calc R . . C8 C -0.0574(4) 0.9448(4) 0.3243(4) 0.0296(12) Uani 1 1 d . . . H8A H -0.1335 0.9880 0.3295 0.036 Uiso 1 1 calc R . . C21 C 0.7343(4) 0.7650(4) 0.2067(4) 0.0271(11) Uani 1 1 d . . . H21A H 0.7881 0.8321 0.1858 0.033 Uiso 1 1 calc R . . C27 C 0.2226(4) 0.5921(4) 0.2072(4) 0.0313(12) Uani 1 1 d . . . H27A H 0.1382 0.6252 0.2003 0.047 Uiso 1 1 calc R . . H27B H 0.2257 0.5110 0.2056 0.047 Uiso 1 1 calc R . . H27C H 0.2791 0.6341 0.1556 0.047 Uiso 1 1 calc R . . F6 F 0.2714(3) 1.2440(4) 0.4772(3) 0.0579(10) Uani 1 1 d . . . C10 C 0.1068(4) 0.8146(4) 0.4009(4) 0.0206(9) Uani 1 1 d . . . C23 C 0.6732(4) 0.5380(4) 0.3359(4) 0.0288(11) Uani 1 1 d . . . H23A H 0.7407 0.5248 0.3774 0.035 Uiso 1 1 calc R . . H23B H 0.6202 0.4713 0.3562 0.035 Uiso 1 1 calc R . . F1 F 0.5271(4) 1.1180(3) 0.0644(3) 0.0522(9) Uani 1 1 d . . . C15 C 0.2222(5) 1.0072(4) 0.0806(4) 0.0340(12) Uani 1 1 d . . . H15A H 0.2745 1.0272 0.1232 0.051 Uiso 1 1 calc R . . H15B H 0.1509 1.0623 0.0717 0.051 Uiso 1 1 calc R . . H15C H 0.2701 1.0097 0.0198 0.051 Uiso 1 1 calc R . . F4 F 0.3856(5) 1.0830(3) 0.4932(3) 0.0661(12) Uani 1 1 d . . . C11 C 0.1661(4) 0.7562(4) 0.4926(4) 0.0267(10) Uani 1 1 d . . . H11A H 0.2332 0.7000 0.4778 0.032 Uiso 1 1 calc R . . C28 C 0.5451(5) 1.2096(5) 0.0967(4) 0.0359(12) Uani 1 1 d . . . C13 C 0.2256(5) 0.8487(5) 0.5276(4) 0.0367(12) Uani 1 1 d . . . H13A H 0.2906 0.8845 0.4800 0.055 Uiso 1 1 calc R . . H13B H 0.2616 0.8124 0.5865 0.055 Uiso 1 1 calc R . . H13C H 0.1622 0.9076 0.5384 0.055 Uiso 1 1 calc R . . C16 C 0.0911(5) 0.8513(4) 0.0576(4) 0.0326(12) Uani 1 1 d . . . H16A H 0.0674 0.7716 0.0826 0.049 Uiso 1 1 calc R . . H16B H 0.1358 0.8598 -0.0051 0.049 Uiso 1 1 calc R . . H16C H 0.0167 0.9029 0.0533 0.049 Uiso 1 1 calc R . . C20 C 0.8126(4) 0.6534(5) 0.1995(4) 0.0345(12) Uani 1 1 d . . . H20A H 0.8815 0.6420 0.2396 0.041 Uiso 1 1 calc R . . H20B H 0.8481 0.6597 0.1336 0.041 Uiso 1 1 calc R . . C19 C 0.7287(4) 0.5498(4) 0.2323(4) 0.0322(12) Uani 1 1 d . . . H19A H 0.7789 0.4778 0.2277 0.039 Uiso 1 1 calc R . . C26 C 0.1662(4) 0.5407(4) 0.3823(4) 0.0340(13) Uani 1 1 d . . . H26A H 0.0849 0.5804 0.3739 0.051 Uiso 1 1 calc R . . H26B H 0.1909 0.5426 0.4436 0.051 Uiso 1 1 calc R . . H26C H 0.1622 0.4606 0.3796 0.051 Uiso 1 1 calc R . . C12 C 0.0718(5) 0.6897(5) 0.5711(5) 0.0443(15) Uani 1 1 d . . . H12A H 0.0311 0.6353 0.5467 0.066 Uiso 1 1 calc R . . H12B H 0.0096 0.7444 0.5910 0.066 Uiso 1 1 calc R . . H12C H 0.1153 0.6477 0.6250 0.066 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 0.01367(8) 0.01342(8) 0.02661(12) -0.00708(7) -0.00317(6) -0.00054(5) S2 0.0216(5) 0.0179(5) 0.0326(8) -0.0113(5) -0.0055(4) 0.0024(4) S1 0.0201(5) 0.0195(5) 0.0309(7) -0.0061(5) -0.0058(4) -0.0041(4) C2 0.0131(17) 0.0106(17) 0.029(3) -0.0071(17) -0.0038(16) 0.0017(13) N1 0.0133(15) 0.0107(15) 0.032(2) -0.0074(15) -0.0021(14) -0.0002(12) O4 0.0220(16) 0.0259(16) 0.043(2) -0.0128(16) -0.0022(14) 0.0003(12) O1 0.0367(19) 0.0242(16) 0.044(3) -0.0100(16) -0.0059(16) -0.0134(14) C4 0.020(2) 0.0134(18) 0.034(3) -0.0093(18) -0.0039(18) -0.0011(15) N2 0.0157(16) 0.0128(16) 0.043(3) -0.0108(16) -0.0030(15) -0.0001(12) C5 0.0087(17) 0.0135(18) 0.037(3) -0.0071(18) -0.0011(16) -0.0006(13) O2 0.0175(15) 0.0279(17) 0.051(3) -0.0091(16) -0.0036(14) -0.0001(12) O3 0.0359(18) 0.0178(15) 0.043(3) -0.0103(15) -0.0080(16) 0.0059(13) C7 0.016(2) 0.027(2) 0.038(3) -0.010(2) -0.0124(19) 0.0045(16) C1 0.0121(17) 0.0160(18) 0.023(3) -0.0060(17) -0.0020(15) 0.0034(14) C17 0.0177(19) 0.0195(19) 0.024(3) -0.0077(18) -0.0064(16) -0.0025(15) C14 0.019(2) 0.022(2) 0.031(3) -0.0049(19) -0.0044(18) 0.0016(16) C25 0.0156(19) 0.023(2) 0.027(3) -0.0080(19) -0.0065(17) 0.0064(15) F5 0.0436(19) 0.073(2) 0.042(2) -0.0290(19) -0.0052(15) -0.0186(17) C22 0.020(2) 0.025(2) 0.021(3) -0.0088(19) 0.0040(17) -0.0055(16) C3 0.0176(19) 0.0136(18) 0.031(3) -0.0022(18) -0.0008(17) -0.0012(14) C9 0.018(2) 0.027(2) 0.032(3) -0.010(2) 0.0012(18) 0.0016(16) C6 0.0132(18) 0.0159(19) 0.037(3) -0.0082(19) -0.0072(17) -0.0012(14) F3 0.051(2) 0.078(3) 0.037(2) -0.0040(19) -0.0130(16) 0.0271(19) C24 0.0150(19) 0.033(2) 0.033(3) -0.015(2) -0.0093(18) -0.0010(17) F2 0.047(2) 0.071(2) 0.040(2) -0.0024(18) 0.0068(16) -0.0172(17) C29 0.038(3) 0.034(3) 0.031(4) -0.014(2) -0.004(2) 0.000(2) C18 0.023(2) 0.027(2) 0.035(3) -0.016(2) 0.0012(19) 0.0026(17) C8 0.0143(19) 0.029(2) 0.047(4) -0.014(2) -0.011(2) 0.0107(16) C21 0.019(2) 0.034(2) 0.033(3) -0.016(2) 0.0003(18) -0.0100(18) C27 0.022(2) 0.018(2) 0.056(4) -0.009(2) -0.013(2) -0.0011(16) F6 0.048(2) 0.083(3) 0.050(3) -0.038(2) 0.0028(17) 0.0104(18) C10 0.0153(18) 0.0170(19) 0.029(3) -0.0048(18) -0.0018(16) -0.0020(15) C23 0.021(2) 0.028(2) 0.038(3) -0.010(2) -0.0101(19) 0.0105(17) F1 0.064(2) 0.064(2) 0.038(2) -0.0264(18) -0.0081(17) -0.0108(18) C15 0.029(2) 0.030(2) 0.040(4) 0.000(2) -0.008(2) -0.0042(19) F4 0.116(4) 0.039(2) 0.045(3) -0.0034(18) -0.033(2) 0.001(2) C11 0.023(2) 0.024(2) 0.028(3) -0.001(2) 0.0030(18) 0.0048(17) C28 0.033(3) 0.039(3) 0.035(4) -0.006(2) -0.004(2) -0.002(2) C13 0.033(3) 0.043(3) 0.034(4) -0.011(3) -0.008(2) 0.008(2) C16 0.035(3) 0.031(2) 0.036(4) -0.012(2) -0.011(2) -0.002(2) C20 0.017(2) 0.049(3) 0.043(4) -0.024(3) -0.002(2) 0.004(2) C19 0.022(2) 0.030(2) 0.046(4) -0.015(2) -0.002(2) 0.0105(18) C26 0.021(2) 0.018(2) 0.058(4) -0.003(2) 0.008(2) -0.0082(17) C12 0.035(3) 0.046(3) 0.037(4) 0.007(3) 0.011(2) 0.007(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 C1 1.977(4) . ? Au1 N2 2.098(3) . ? S2 O4 1.426(3) . ? S2 O3 1.433(3) . ? S2 N2 1.628(4) . ? S2 C29 1.834(6) . ? S1 O2 1.414(3) . ? S1 O1 1.412(3) . ? S1 N2 1.627(4) . ? S1 C28 1.843(6) . ? C2 C1 1.528(5) . ? C2 C25 1.552(6) . ? C2 C17 1.551(6) . ? C2 C3 1.567(5) . ? N1 C1 1.315(5) . ? N1 C5 1.459(5) . ? N1 C4 1.522(5) . ? C4 C27 1.530(7) . ? C4 C26 1.517(6) . ? C4 C3 1.520(6) . ? C5 C10 1.406(7) . ? C5 C6 1.400(6) . ? C7 C8 1.377(7) . ? C7 C6 1.391(6) . ? C7 H7A 0.9300 . ? C17 C22 1.543(5) . ? C17 C18 1.538(6) . ? C17 H17A 0.9800 . ? C14 C6 1.513(7) . ? C14 C16 1.528(7) . ? C14 C15 1.541(6) . ? C14 H14A 0.9800 . ? C25 C24 1.534(6) . ? C25 C23 1.545(6) . ? C25 H25A 0.9800 . ? F5 C29 1.309(6) . ? C22 C21 1.541(7) . ? C22 H22A 0.9700 . ? C22 H22B 0.9700 . ? C3 H3B 0.9700 . ? C3 H3C 0.9700 . ? C9 C8 1.385(7) . ? C9 C10 1.386(6) . ? C9 H9A 0.9300 . ? F3 C28 1.311(6) . ? C24 C21 1.513(7) . ? C24 H24A 0.9700 . ? C24 H24B 0.9700 . ? F2 C28 1.324(6) . ? C29 F4 1.314(6) . ? C29 F6 1.323(6) . ? C18 C19 1.541(7) . ? C18 H18A 0.9700 . ? C18 H18B 0.9700 . ? C8 H8A 0.9300 . ? C21 C20 1.523(7) . ? C21 H21A 0.9800 . ? C27 H27A 0.9600 . ? C27 H27B 0.9600 . ? C27 H27C 0.9600 . ? C10 C11 1.517(7) . ? C23 C19 1.523(8) . ? C23 H23A 0.9700 . ? C23 H23B 0.9700 . ? F1 C28 1.316(6) . ? C15 H15A 0.9600 . ? C15 H15B 0.9600 . ? C15 H15C 0.9600 . ? C11 C12 1.524(7) . ? C11 C13 1.523(7) . ? C11 H11A 0.9800 . ? C13 H13A 0.9600 . ? C13 H13B 0.9600 . ? C13 H13C 0.9600 . ? C16 H16A 0.9600 . ? C16 H16B 0.9600 . ? C16 H16C 0.9600 . ? C20 C19 1.517(7) . ? C20 H20A 0.9700 . ? C20 H20B 0.9700 . ? C19 H19A 0.9800 . ? C26 H26A 0.9600 . ? C26 H26B 0.9600 . ? C26 H26C 0.9600 . ? C12 H12A 0.9600 . ? C12 H12B 0.9600 . ? C12 H12C 0.9600 . ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag C1 Au1 N2 178.64(16) . . ? O4 S2 O3 121.2(2) . . ? O4 S2 N2 107.35(18) . . ? O3 S2 N2 112.9(2) . . ? O4 S2 C29 104.8(2) . . ? O3 S2 C29 104.3(2) . . ? N2 S2 C29 104.8(2) . . ? O2 S1 O1 121.5(2) . . ? O2 S1 N2 107.64(19) . . ? O1 S1 N2 112.7(2) . . ? O2 S1 C28 103.8(2) . . ? O1 S1 C28 105.8(2) . . ? N2 S1 C28 103.5(2) . . ? C1 C2 C25 113.7(3) . . ? C1 C2 C17 110.4(3) . . ? C25 C2 C17 107.8(3) . . ? C1 C2 C3 100.9(3) . . ? C25 C2 C3 110.4(4) . . ? C17 C2 C3 113.7(3) . . ? C1 N1 C5 123.0(3) . . ? C1 N1 C4 115.3(3) . . ? C5 N1 C4 121.7(3) . . ? C27 C4 N1 109.8(4) . . ? C27 C4 C26 107.9(4) . . ? N1 C4 C26 112.5(4) . . ? C27 C4 C3 113.8(4) . . ? N1 C4 C3 99.6(3) . . ? C26 C4 C3 113.1(4) . . ? S2 N2 S1 121.9(2) . . ? S2 N2 Au1 118.41(19) . . ? S1 N2 Au1 119.48(19) . . ? C10 C5 C6 122.4(4) . . ? C10 C5 N1 118.2(4) . . ? C6 C5 N1 119.4(4) . . ? C8 C7 C6 121.2(4) . . ? C8 C7 H7A 119.4 . . ? C6 C7 H7A 119.4 . . ? N1 C1 C2 110.0(3) . . ? N1 C1 Au1 120.1(3) . . ? C2 C1 Au1 129.9(3) . . ? C22 C17 C18 107.7(3) . . ? C22 C17 C2 111.9(3) . . ? C18 C17 C2 109.4(4) . . ? C22 C17 H17A 109.3 . . ? C18 C17 H17A 109.3 . . ? C2 C17 H17A 109.3 . . ? C6 C14 C16 112.9(4) . . ? C6 C14 C15 110.2(4) . . ? C16 C14 C15 109.5(4) . . ? C6 C14 H14A 108.0 . . ? C16 C14 H14A 108.0 . . ? C15 C14 H14A 108.0 . . ? C24 C25 C23 107.4(4) . . ? C24 C25 C2 112.6(4) . . ? C23 C25 C2 107.4(3) . . ? C24 C25 H25A 109.8 . . ? C23 C25 H25A 109.8 . . ? C2 C25 H25A 109.8 . . ? C21 C22 C17 109.1(4) . . ? C21 C22 H22A 109.9 . . ? C17 C22 H22A 109.9 . . ? C21 C22 H22B 109.9 . . ? C17 C22 H22B 109.9 . . ? H22A C22 H22B 108.3 . . ? C4 C3 C2 107.5(3) . . ? C4 C3 H3B 110.2 . . ? C2 C3 H3B 110.2 . . ? C4 C3 H3C 110.2 . . ? C2 C3 H3C 110.2 . . ? H3B C3 H3C 108.5 . . ? C8 C9 C10 121.1(4) . . ? C8 C9 H9A 119.5 . . ? C10 C9 H9A 119.5 . . ? C7 C6 C5 117.4(4) . . ? C7 C6 C14 117.9(4) . . ? C5 C6 C14 124.5(4) . . ? C21 C24 C25 110.8(4) . . ? C21 C24 H24A 109.5 . . ? C25 C24 H24A 109.5 . . ? C21 C24 H24B 109.5 . . ? C25 C24 H24B 109.5 . . ? H24A C24 H24B 108.1 . . ? F4 C29 F5 108.2(5) . . ? F4 C29 F6 109.2(5) . . ? F5 C29 F6 107.5(4) . . ? F4 C29 S2 111.8(4) . . ? F5 C29 S2 112.8(4) . . ? F6 C29 S2 107.2(4) . . ? C19 C18 C17 109.2(4) . . ? C19 C18 H18A 109.8 . . ? C17 C18 H18A 109.8 . . ? C19 C18 H18B 109.8 . . ? C17 C18 H18B 109.8 . . ? H18A C18 H18B 108.3 . . ? C7 C8 C9 120.3(4) . . ? C7 C8 H8A 119.8 . . ? C9 C8 H8A 119.8 . . ? C20 C21 C24 108.8(4) . . ? C20 C21 C22 110.1(4) . . ? C24 C21 C22 110.0(4) . . ? C20 C21 H21A 109.3 . . ? C24 C21 H21A 109.3 . . ? C22 C21 H21A 109.3 . . ? C4 C27 H27A 109.5 . . ? C4 C27 H27B 109.5 . . ? H27A C27 H27B 109.5 . . ? C4 C27 H27C 109.5 . . ? H27A C27 H27C 109.5 . . ? H27B C27 H27C 109.5 . . ? C5 C10 C9 117.4(4) . . ? C5 C10 C11 123.7(4) . . ? C9 C10 C11 118.8(4) . . ? C19 C23 C25 109.8(4) . . ? C19 C23 H23A 109.7 . . ? C25 C23 H23A 109.7 . . ? C19 C23 H23B 109.7 . . ? C25 C23 H23B 109.7 . . ? H23A C23 H23B 108.2 . . ? 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 . . ? C10 C11 C12 112.6(4) . . ? C10 C11 C13 109.2(4) . . ? C12 C11 C13 110.4(5) . . ? C10 C11 H11A 108.2 . . ? C12 C11 H11A 108.2 . . ? C13 C11 H11A 108.2 . . ? F3 C28 F2 108.5(5) . . ? F3 C28 F1 108.2(5) . . ? F2 C28 F1 108.8(5) . . ? F3 C28 S1 112.0(4) . . ? F2 C28 S1 108.4(4) . . ? F1 C28 S1 110.8(4) . . ? C11 C13 H13A 109.5 . . ? C11 C13 H13B 109.5 . . ? H13A C13 H13B 109.5 . . ? C11 C13 H13C 109.5 . . ? H13A C13 H13C 109.5 . . ? H13B C13 H13C 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 . . ? C21 C20 C19 109.0(4) . . ? C21 C20 H20A 109.9 . . ? C19 C20 H20A 109.9 . . ? C21 C20 H20B 109.9 . . ? C19 C20 H20B 109.9 . . ? H20A C20 H20B 108.3 . . ? C18 C19 C20 109.2(4) . . ? C18 C19 C23 109.8(4) . . ? C20 C19 C23 110.4(4) . . ? C18 C19 H19A 109.1 . . ? C20 C19 H19A 109.1 . . ? C23 C19 H19A 109.1 . . ? C4 C26 H26A 109.5 . . ? C4 C26 H26B 109.5 . . ? H26A C26 H26B 109.5 . . ? C4 C26 H26C 109.5 . . ? H26A C26 H26C 109.5 . . ? H26B C26 H26C 109.5 . . ? C11 C12 H12A 109.5 . . ? C11 C12 H12B 109.5 . . ? H12A C12 H12B 109.5 . . ? C11 C12 H12C 109.5 . . ? H12A C12 H12C 109.5 . . ? H12B C12 H12C 109.5 . . ? 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 C1 N1 C4 C27 -103.9(4) . . . . ? C5 N1 C4 C27 73.8(5) . . . . ? C1 N1 C4 C26 135.9(4) . . . . ? C5 N1 C4 C26 -46.4(6) . . . . ? C1 N1 C4 C3 15.8(5) . . . . ? C5 N1 C4 C3 -166.5(4) . . . . ? O4 S2 N2 S1 163.9(3) . . . . ? O3 S2 N2 S1 27.8(4) . . . . ? C29 S2 N2 S1 -85.1(3) . . . . ? O4 S2 N2 Au1 -10.4(3) . . . . ? O3 S2 N2 Au1 -146.5(2) . . . . ? C29 S2 N2 Au1 100.6(3) . . . . ? O2 S1 N2 S2 160.8(3) . . . . ? O1 S1 N2 S2 24.1(4) . . . . ? C28 S1 N2 S2 -89.6(3) . . . . ? O2 S1 N2 Au1 -24.9(3) . . . . ? O1 S1 N2 Au1 -161.6(2) . . . . ? C28 S1 N2 Au1 84.6(3) . . . . ? C1 Au1 N2 S2 74(7) . . . . ? C1 Au1 N2 S1 -100(6) . . . . ? C1 N1 C5 C10 -93.8(5) . . . . ? C4 N1 C5 C10 88.6(5) . . . . ? C1 N1 C5 C6 85.8(5) . . . . ? C4 N1 C5 C6 -91.7(5) . . . . ? C5 N1 C1 C2 -177.7(4) . . . . ? C4 N1 C1 C2 0.0(5) . . . . ? C5 N1 C1 Au1 1.7(6) . . . . ? C4 N1 C1 Au1 179.3(3) . . . . ? C25 C2 C1 N1 -133.6(4) . . . . ? C17 C2 C1 N1 105.2(4) . . . . ? C3 C2 C1 N1 -15.3(5) . . . . ? C25 C2 C1 Au1 47.1(6) . . . . ? C17 C2 C1 Au1 -74.1(5) . . . . ? C3 C2 C1 Au1 165.3(4) . . . . ? N2 Au1 C1 N1 -56(7) . . . . ? N2 Au1 C1 C2 123(6) . . . . ? C1 C2 C17 C22 68.3(4) . . . . ? C25 C2 C17 C22 -56.5(4) . . . . ? C3 C2 C17 C22 -179.2(3) . . . . ? C1 C2 C17 C18 -172.5(3) . . . . ? C25 C2 C17 C18 62.8(4) . . . . ? C3 C2 C17 C18 -60.0(4) . . . . ? C1 C2 C25 C24 -67.8(5) . . . . ? C17 C2 C25 C24 54.9(4) . . . . ? C3 C2 C25 C24 179.6(3) . . . . ? C1 C2 C25 C23 174.2(4) . . . . ? C17 C2 C25 C23 -63.1(4) . . . . ? C3 C2 C25 C23 61.7(5) . . . . ? C18 C17 C22 C21 -60.5(5) . . . . ? C2 C17 C22 C21 59.8(4) . . . . ? C27 C4 C3 C2 92.2(4) . . . . ? N1 C4 C3 C2 -24.5(5) . . . . ? C26 C4 C3 C2 -144.2(4) . . . . ? C1 C2 C3 C4 25.1(5) . . . . ? C25 C2 C3 C4 145.7(4) . . . . ? C17 C2 C3 C4 -93.1(4) . . . . ? C8 C7 C6 C5 0.5(6) . . . . ? C8 C7 C6 C14 -175.0(4) . . . . ? C10 C5 C6 C7 -4.0(6) . . . . ? N1 C5 C6 C7 176.3(3) . . . . ? C10 C5 C6 C14 171.1(4) . . . . ? N1 C5 C6 C14 -8.6(6) . . . . ? C16 C14 C6 C7 -58.3(5) . . . . ? C15 C14 C6 C7 64.5(5) . . . . ? C16 C14 C6 C5 126.5(4) . . . . ? C15 C14 C6 C5 -110.6(4) . . . . ? C23 C25 C24 C21 60.5(5) . . . . ? C2 C25 C24 C21 -57.4(5) . . . . ? O4 S2 C29 F4 57.4(4) . . . . ? O3 S2 C29 F4 -174.3(4) . . . . ? N2 S2 C29 F4 -55.4(4) . . . . ? O4 S2 C29 F5 179.6(3) . . . . ? O3 S2 C29 F5 -52.1(4) . . . . ? N2 S2 C29 F5 66.7(4) . . . . ? O4 S2 C29 F6 -62.2(4) . . . . ? O3 S2 C29 F6 66.0(4) . . . . ? N2 S2 C29 F6 -175.1(3) . . . . ? C22 C17 C18 C19 61.7(5) . . . . ? C2 C17 C18 C19 -60.1(5) . . . . ? C6 C7 C8 C9 3.0(7) . . . . ? C10 C9 C8 C7 -2.9(7) . . . . ? C25 C24 C21 C20 -62.2(5) . . . . ? C25 C24 C21 C22 58.5(5) . . . . ? C17 C22 C21 C20 60.4(5) . . . . ? C17 C22 C21 C24 -59.5(5) . . . . ? C6 C5 C10 C9 4.0(6) . . . . ? N1 C5 C10 C9 -176.3(3) . . . . ? C6 C5 C10 C11 -172.4(4) . . . . ? N1 C5 C10 C11 7.2(6) . . . . ? C8 C9 C10 C5 -0.5(6) . . . . ? C8 C9 C10 C11 176.2(4) . . . . ? C24 C25 C23 C19 -58.5(5) . . . . ? C2 C25 C23 C19 62.8(5) . . . . ? C5 C10 C11 C12 -133.2(5) . . . . ? C9 C10 C11 C12 50.4(6) . . . . ? C5 C10 C11 C13 103.8(5) . . . . ? C9 C10 C11 C13 -72.7(5) . . . . ? O2 S1 C28 F3 169.6(4) . . . . ? O1 S1 C28 F3 -61.4(4) . . . . ? N2 S1 C28 F3 57.3(4) . . . . ? O2 S1 C28 F2 -70.6(4) . . . . ? O1 S1 C28 F2 58.3(4) . . . . ? N2 S1 C28 F2 177.0(3) . . . . ? O2 S1 C28 F1 48.7(4) . . . . ? O1 S1 C28 F1 177.7(4) . . . . ? N2 S1 C28 F1 -63.7(4) . . . . ? C24 C21 C20 C19 60.5(5) . . . . ? C22 C21 C20 C19 -60.1(6) . . . . ? C17 C18 C19 C20 -62.5(5) . . . . ? C17 C18 C19 C23 58.7(5) . . . . ? C21 C20 C19 C18 60.8(5) . . . . ? C21 C20 C19 C23 -60.0(5) . . . . ? C25 C23 C19 C18 -60.7(5) . . . . ? C25 C23 C19 C20 59.8(5) . . . . ? _diffrn_measured_fraction_theta_max 0.991 _diffrn_reflns_theta_full 28.00 _diffrn_measured_fraction_theta_full 0.991 _refine_diff_density_max 1.459 _refine_diff_density_min -1.063 _refine_diff_density_rms 0.118 # SQUEEZE RESULTS # Note: Data are Listed for all Voids in the P1 Unit Cell # i.e. Centre of Gravity, Solvent Accessible Volume, # Recovered number of Electrons in the Void and # Details about the Squeezed Material loop_ _platon_squeeze_void_nr _platon_squeeze_void_average_x _platon_squeeze_void_average_y _platon_squeeze_void_average_z _platon_squeeze_void_volume _platon_squeeze_void_count_electrons _platon_squeeze_void_content 1 0.000 0.500 0.000 250 42 ' ' _platon_squeeze_void_probe_radius 1.20 _platon_squeeze_details ? data_11_AdCAACAuC6HF4 _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'C33 H40 Au F4 N' _chemical_formula_sum 'C33 H40 Au F4 N' _chemical_formula_weight 723.63 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' 'F' 'F' 0.0171 0.0103 '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' _space_group_crystal_system monoclinic _space_group_IT_number 14 _space_group_name_H-M_alt 'P 21/c' _space_group_name_Hall '-P 2ybc' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y-1/2, z-1/2' _cell_length_a 14.5492(3) _cell_length_b 14.4711(2) _cell_length_c 15.3831(3) _cell_angle_alpha 90.00 _cell_angle_beta 116.533(2) _cell_angle_gamma 90.00 _cell_volume 2897.68(9) _cell_formula_units_Z 4 _cell_measurement_temperature 140(2) _cell_measurement_reflns_used 18870 _cell_measurement_theta_min 2.9542 _cell_measurement_theta_max 32.5869 _exptl_crystal_description 'block' _exptl_crystal_colour 'colorless' _exptl_crystal_size_max 0.49 _exptl_crystal_size_mid 0.45 _exptl_crystal_size_min 0.32 _exptl_crystal_density_meas 'not measured' _exptl_crystal_density_diffrn 1.659 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1440 _exptl_absorpt_coefficient_mu 5.125 _exptl_absorpt_correction_type 'multi-scan' _exptl_absorpt_correction_T_min 0.1879 _exptl_absorpt_correction_T_max 0.2908 _exptl_absorpt_process_details ; CrysAlisPro RED, Oxford Diffraction Ltd., Version 1.171.33.66 Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm. ; _exptl_special_details ; ? ; _diffrn_ambient_temperature 140(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type 'Mo-K\a' _diffrn_radiation_source 'Enhance (Mo) X-ray Source' _diffrn_radiation_monochromator 'graphite' _diffrn_measurement_device_type 'Oxford Diffraction Xcalibur 3/Sapphire3 CCD' _diffrn_measurement_method 'Thin slice \w scans' _diffrn_detector_area_resol_mean 16.0050 _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 5677 _diffrn_reflns_av_R_equivalents 0.0000 _diffrn_reflns_av_sigmaI/netI 0.0197 _diffrn_reflns_limit_h_min -17 _diffrn_reflns_limit_h_max 16 _diffrn_reflns_limit_k_min 0 _diffrn_reflns_limit_k_max 17 _diffrn_reflns_limit_l_min 0 _diffrn_reflns_limit_l_max 18 _diffrn_reflns_theta_min 3.01 _diffrn_reflns_theta_max 26.00 _reflns_number_total 5677 _reflns_number_gt 5159 _reflns_threshold_expression I>2sigma(I) _computing_data_collection ; CrysAlisPro, Agilent Technologies, Version 1.171.36.21 (release 14-08-2012 CrysAlis171 .NET) (compiled Sep 14 2012,17:21:16) ; _computing_cell_refinement ; CrysAlisPro, Agilent Technologies, Version 1.171.36.21 (release 14-08-2012 CrysAlis171 .NET) (compiled Sep 14 2012,17:21:16) ; _computing_data_reduction ; CrysAlisPro, Agilent Technologies, Version 1.171.36.21 (release 14-08-2012 CrysAlis171 .NET) (compiled Sep 14 2012,17:21:16) ; _computing_structure_solution 'SHELXS-97 (Sheldrick, 2008)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 2008)' _computing_molecular_graphics 'ORTEP (Johnson, 1976 and Farrugia, 1997)' _computing_publication_material 'SHELXL-97 (Sheldrick, 2008) and WINGX (Farrugia, 1999)' _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^)+(0.0196P)^2^+4.4819P] 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 5677 _refine_ls_number_parameters 358 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0240 _refine_ls_R_factor_gt 0.0200 _refine_ls_wR_factor_ref 0.0480 _refine_ls_wR_factor_gt 0.0462 _refine_ls_goodness_of_fit_ref 1.044 _refine_ls_restrained_S_all 1.044 _refine_ls_shift/su_max 0.004 _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 C5 C 0.3985(2) 0.92395(18) 0.29112(19) 0.0171(6) Uani 1 1 d . . . N1 N 0.33434(18) 0.84117(15) 0.26050(16) 0.0169(5) Uani 1 1 d . . . C10 C 0.4929(2) 0.9251(2) 0.2865(2) 0.0211(6) Uani 1 1 d . . . C23 C 0.1279(3) 0.5902(2) 0.0878(3) 0.0296(7) Uani 1 1 d . . . H23A H 0.1707 0.5597 0.1487 0.036 Uiso 1 1 calc R . . H23B H 0.1182 0.5482 0.0352 0.036 Uiso 1 1 calc R . . C7 C 0.4270(2) 1.0779(2) 0.3545(2) 0.0263(7) Uani 1 1 d . . . H7A H 0.4060 1.1294 0.3772 0.032 Uiso 1 1 calc R . . C4 C 0.3449(2) 0.7649(2) 0.3324(2) 0.0217(6) Uani 1 1 d . . . C25 C 0.1811(2) 0.67885(19) 0.0785(2) 0.0226(6) Uani 1 1 d . . . H25A H 0.2465 0.6626 0.0786 0.027 Uiso 1 1 calc R . . C1 C 0.2620(2) 0.83010(18) 0.1725(2) 0.0170(6) Uani 1 1 d . . . C6 C 0.3624(2) 1.0011(2) 0.3222(2) 0.0205(6) Uani 1 1 d . . . C8 C 0.5214(2) 1.0792(2) 0.3535(2) 0.0288(7) Uani 1 1 d . . . H8A H 0.5636 1.1308 0.3761 0.035 Uiso 1 1 calc R . . C17 C 0.0943(2) 0.7680(2) 0.1600(2) 0.0234(6) Uani 1 1 d . . . H17A H 0.1038 0.8099 0.2134 0.028 Uiso 1 1 calc R . . C24 C 0.1106(2) 0.7243(2) -0.0192(2) 0.0244(6) Uani 1 1 d . . . H24A H 0.1431 0.7797 -0.0280 0.029 Uiso 1 1 calc R . . H24B H 0.0996 0.6821 -0.0719 0.029 Uiso 1 1 calc R . . C2 C 0.2022(2) 0.74171(19) 0.1671(2) 0.0200(6) Uani 1 1 d . . . C14 C 0.2546(2) 1.0099(2) 0.3135(2) 0.0263(7) Uani 1 1 d . . . H14A H 0.2201 0.9502 0.2921 0.032 Uiso 1 1 calc R . . C28 C 0.2090(2) 1.0165(2) -0.0415(2) 0.0222(6) Uani 1 1 d . . . F1 F 0.05358(15) 0.94095(14) -0.14122(14) 0.0386(5) Uani 1 1 d . . . F4 F 0.35797(16) 1.10558(15) 0.04763(17) 0.0520(6) Uani 1 1 d . . . C21 C 0.0078(2) 0.7493(2) -0.0216(2) 0.0262(7) Uani 1 1 d . . . H21A H -0.0358 0.7798 -0.0833 0.031 Uiso 1 1 calc R . . C29 C 0.1206(2) 1.0115(2) -0.1274(2) 0.0254(7) Uani 1 1 d . . . C30 C 0.0928(3) 1.0756(2) -0.2011(2) 0.0309(7) Uani 1 1 d . . . C15 C 0.1946(3) 1.0819(2) 0.2357(3) 0.0336(8) Uani 1 1 d . . . H15A H 0.1910 1.0630 0.1745 0.050 Uiso 1 1 calc R . . H15B H 0.2287 1.1406 0.2540 0.050 Uiso 1 1 calc R . . H15C H 0.1264 1.0874 0.2300 0.050 Uiso 1 1 calc R . . C9 C 0.5531(2) 1.0043(2) 0.3190(2) 0.0273(7) Uani 1 1 d . . . H9A H 0.6162 1.0065 0.3174 0.033 Uiso 1 1 calc R . . C3 C 0.2743(3) 0.6921(2) 0.2626(2) 0.0278(7) Uani 1 1 d . . . H3A H 0.2344 0.6620 0.2907 0.033 Uiso 1 1 calc R . . H3B H 0.3147 0.6455 0.2497 0.033 Uiso 1 1 calc R . . C22 C 0.0255(2) 0.8148(2) 0.0629(2) 0.0253(7) Uani 1 1 d . . . H22A H 0.0579 0.8712 0.0563 0.030 Uiso 1 1 calc R . . H22B H -0.0399 0.8309 0.0614 0.030 Uiso 1 1 calc R . . C18 C 0.0395(3) 0.6799(2) 0.1678(2) 0.0312(7) Uani 1 1 d . . . H18A H 0.0806 0.6495 0.2294 0.037 Uiso 1 1 calc R . . H18B H -0.0263 0.6958 0.1655 0.037 Uiso 1 1 calc R . . C33 C 0.2693(3) 1.0927(2) -0.0339(3) 0.0311(7) Uani 1 1 d . . . C19 C 0.0233(3) 0.6145(2) 0.0840(3) 0.0310(7) Uani 1 1 d . . . H19A H -0.0099 0.5577 0.0904 0.037 Uiso 1 1 calc R . . C11 C 0.5279(2) 0.8483(2) 0.2401(2) 0.0278(7) Uani 1 1 d . . . H11A H 0.4807 0.7961 0.2269 0.033 Uiso 1 1 calc R . . C20 C -0.0449(3) 0.6607(2) -0.0120(2) 0.0319(7) Uani 1 1 d . . . H20A H -0.1110 0.6756 -0.0142 0.038 Uiso 1 1 calc R . . H20B H -0.0564 0.6191 -0.0653 0.038 Uiso 1 1 calc R . . C27 C 0.3105(3) 0.7983(2) 0.4064(2) 0.0334(8) Uani 1 1 d . . . H27A H 0.3527 0.8493 0.4421 0.050 Uiso 1 1 calc R . . H27B H 0.3167 0.7489 0.4504 0.050 Uiso 1 1 calc R . . H27C H 0.2401 0.8179 0.3736 0.050 Uiso 1 1 calc R . . C26 C 0.4553(3) 0.7305(2) 0.3857(2) 0.0349(8) Uani 1 1 d . . . H26A H 0.4989 0.7801 0.4230 0.052 Uiso 1 1 calc R . . H26B H 0.4778 0.7089 0.3393 0.052 Uiso 1 1 calc R . . H26C H 0.4588 0.6807 0.4283 0.052 Uiso 1 1 calc R . . C31 C 0.1551(3) 1.1506(2) -0.1921(2) 0.0339(8) Uani 1 1 d . . . H31A H 0.1381 1.1939 -0.2416 0.041 Uiso 1 1 calc R . . C13 C 0.5212(3) 0.8818(3) 0.1433(3) 0.0425(9) Uani 1 1 d . . . H13A H 0.4525 0.9023 0.1023 0.064 Uiso 1 1 calc R . . H13B H 0.5387 0.8321 0.1122 0.064 Uiso 1 1 calc R . . H13C H 0.5682 0.9321 0.1547 0.064 Uiso 1 1 calc R . . F2 F 0.00265(19) 1.06639(15) -0.28198(15) 0.0507(6) Uani 1 1 d . . . F3 F 0.30669(17) 1.23135(14) -0.09263(18) 0.0509(6) Uani 1 1 d . . . C32 C 0.2433(3) 1.1583(2) -0.1065(3) 0.0329(8) Uani 1 1 d . . . C16 C 0.2532(3) 1.0355(3) 0.4098(3) 0.0368(8) Uani 1 1 d . . . H16A H 0.2919 0.9908 0.4585 0.055 Uiso 1 1 calc R . . H16B H 0.1835 1.0362 0.4009 0.055 Uiso 1 1 calc R . . H16D H 0.2831 1.0956 0.4301 0.055 Uiso 1 1 calc R . . C12 C 0.6363(3) 0.8143(3) 0.3066(3) 0.0396(8) Uani 1 1 d . . . H12A H 0.6402 0.7972 0.3685 0.059 Uiso 1 1 calc R . . H12D H 0.6848 0.8627 0.3155 0.059 Uiso 1 1 calc R . . H12B H 0.6520 0.7617 0.2777 0.059 Uiso 1 1 calc R . . Au1 Au 0.238931(8) 0.922940(7) 0.066854(7) 0.01912(4) Uani 1 1 d . . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 C5 0.0158(14) 0.0175(14) 0.0139(13) 0.0001(10) 0.0029(11) -0.0020(10) N1 0.0168(12) 0.0164(12) 0.0175(12) -0.0012(9) 0.0078(10) -0.0009(9) C10 0.0180(15) 0.0274(16) 0.0159(14) -0.0014(11) 0.0060(12) 0.0014(11) C23 0.0345(19) 0.0168(15) 0.0367(18) -0.0068(12) 0.0152(15) -0.0059(13) C7 0.0253(17) 0.0223(16) 0.0260(16) -0.0072(12) 0.0066(13) -0.0010(12) C4 0.0258(16) 0.0190(14) 0.0189(14) 0.0044(11) 0.0086(13) 0.0005(12) C25 0.0218(15) 0.0176(14) 0.0309(16) -0.0071(12) 0.0139(13) -0.0046(11) C1 0.0157(14) 0.0180(14) 0.0184(14) -0.0023(10) 0.0086(12) -0.0002(10) C6 0.0201(15) 0.0237(15) 0.0165(14) -0.0012(11) 0.0070(12) -0.0004(11) C8 0.0225(16) 0.0275(17) 0.0296(17) -0.0059(13) 0.0057(14) -0.0104(13) C17 0.0279(16) 0.0201(15) 0.0280(16) -0.0080(12) 0.0178(14) -0.0063(12) C24 0.0253(16) 0.0241(16) 0.0256(16) -0.0105(12) 0.0131(13) -0.0100(12) C2 0.0219(15) 0.0160(14) 0.0218(15) -0.0025(11) 0.0094(12) -0.0023(11) C14 0.0221(16) 0.0240(16) 0.0332(17) -0.0048(12) 0.0127(14) 0.0002(12) C28 0.0237(16) 0.0210(15) 0.0210(15) 0.0009(11) 0.0091(13) 0.0006(11) F1 0.0334(11) 0.0398(12) 0.0293(10) 0.0000(8) 0.0022(9) -0.0150(9) F4 0.0351(12) 0.0409(12) 0.0545(14) 0.0107(10) -0.0029(11) -0.0180(10) C21 0.0216(16) 0.0259(17) 0.0264(16) -0.0053(12) 0.0066(13) -0.0065(12) C29 0.0304(17) 0.0222(16) 0.0237(16) -0.0019(12) 0.0121(14) -0.0023(12) C30 0.039(2) 0.0327(18) 0.0200(16) -0.0003(13) 0.0118(15) 0.0056(14) C15 0.0249(17) 0.0312(18) 0.040(2) -0.0051(14) 0.0103(15) 0.0057(13) C9 0.0179(16) 0.0357(18) 0.0277(17) -0.0027(13) 0.0095(13) -0.0055(13) C3 0.0336(18) 0.0198(15) 0.0306(17) 0.0028(12) 0.0149(15) 0.0006(13) C22 0.0189(15) 0.0239(16) 0.0354(18) -0.0050(13) 0.0140(14) -0.0010(12) C18 0.0331(19) 0.0316(18) 0.0378(19) -0.0043(14) 0.0238(16) -0.0107(14) C33 0.0258(17) 0.0308(18) 0.0345(18) 0.0044(14) 0.0116(15) -0.0010(13) C19 0.0325(18) 0.0232(16) 0.042(2) -0.0076(14) 0.0209(16) -0.0152(13) C11 0.0204(16) 0.0361(18) 0.0284(17) -0.0063(13) 0.0121(14) 0.0015(13) C20 0.0260(17) 0.0310(18) 0.0383(19) -0.0102(14) 0.0139(15) -0.0122(14) C27 0.050(2) 0.0313(18) 0.0276(17) 0.0037(13) 0.0256(17) 0.0003(15) C26 0.0318(19) 0.0383(19) 0.0299(18) 0.0121(14) 0.0097(15) 0.0075(15) C31 0.048(2) 0.0306(18) 0.0330(19) 0.0095(14) 0.0265(17) 0.0085(15) C13 0.035(2) 0.068(3) 0.0309(19) -0.0071(17) 0.0211(17) 0.0036(18) F2 0.0551(15) 0.0529(14) 0.0240(11) 0.0064(9) -0.0002(10) 0.0023(11) F3 0.0497(14) 0.0304(11) 0.0763(16) 0.0165(11) 0.0316(13) -0.0067(10) C32 0.0356(19) 0.0260(17) 0.046(2) 0.0068(14) 0.0260(17) -0.0018(14) C16 0.040(2) 0.0351(19) 0.045(2) -0.0048(15) 0.0268(18) 0.0041(15) C12 0.0301(19) 0.047(2) 0.043(2) -0.0044(16) 0.0170(17) 0.0089(16) Au1 0.01905(7) 0.01676(6) 0.01672(6) 0.00049(4) 0.00365(5) -0.00399(4) _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 C5 C6 1.405(4) . ? C5 C10 1.406(4) . ? C5 N1 1.461(3) . ? N1 C1 1.301(4) . ? N1 C4 1.520(3) . ? C10 C9 1.393(4) . ? C10 C11 1.526(4) . ? C23 C25 1.537(4) . ? C23 C19 1.537(5) . ? C23 H23A 0.9700 . ? C23 H23B 0.9700 . ? C7 C8 1.381(5) . ? C7 C6 1.396(4) . ? C7 H7A 0.9300 . ? C4 C27 1.514(4) . ? C4 C26 1.525(4) . ? C4 C3 1.527(4) . ? C25 C24 1.538(4) . ? C25 C2 1.551(4) . ? C25 H25A 0.9800 . ? C1 C2 1.528(4) . ? C1 Au1 2.018(3) . ? C6 C14 1.519(4) . ? C8 C9 1.374(4) . ? C8 H8A 0.9300 . ? C17 C22 1.534(4) . ? C17 C18 1.538(4) . ? C17 C2 1.571(4) . ? C17 H17A 0.9800 . ? C24 C21 1.523(4) . ? C24 H24A 0.9700 . ? C24 H24B 0.9700 . ? C2 C3 1.548(4) . ? C14 C15 1.531(4) . ? C14 C16 1.536(4) . ? C14 H14A 0.9800 . ? C28 C29 1.374(4) . ? C28 C33 1.381(4) . ? C28 Au1 2.038(3) . ? F1 C29 1.361(4) . ? F4 C33 1.352(4) . ? C21 C20 1.535(4) . ? C21 C22 1.535(4) . ? C21 H21A 0.9800 . ? C29 C30 1.378(4) . ? C30 F2 1.352(4) . ? C30 C31 1.381(5) . ? C15 H15A 0.9600 . ? C15 H15B 0.9600 . ? C15 H15C 0.9600 . ? C9 H9A 0.9300 . ? C3 H3A 0.9700 . ? C3 H3B 0.9700 . ? C22 H22A 0.9700 . ? C22 H22B 0.9700 . ? C18 C19 1.531(4) . ? C18 H18A 0.9700 . ? C18 H18B 0.9700 . ? C33 C32 1.383(5) . ? C19 C20 1.517(5) . ? C19 H19A 0.9800 . ? C11 C13 1.527(5) . ? C11 C12 1.528(5) . ? C11 H11A 0.9800 . ? C20 H20A 0.9700 . ? C20 H20B 0.9700 . ? C27 H27A 0.9600 . ? C27 H27B 0.9600 . ? C27 H27C 0.9600 . ? C26 H26A 0.9600 . ? C26 H26B 0.9600 . ? C26 H26C 0.9600 . ? C31 C32 1.372(5) . ? C31 H31A 0.9300 . ? C13 H13A 0.9600 . ? C13 H13B 0.9600 . ? C13 H13C 0.9600 . ? F3 C32 1.356(4) . ? C16 H16A 0.9600 . ? C16 H16B 0.9600 . ? C16 H16D 0.9600 . ? C12 H12A 0.9600 . ? C12 H12D 0.9600 . ? C12 H12B 0.9600 . ? 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 C6 C5 C10 122.0(3) . . ? C6 C5 N1 118.6(2) . . ? C10 C5 N1 119.4(2) . . ? C1 N1 C5 122.7(2) . . ? C1 N1 C4 116.1(2) . . ? C5 N1 C4 121.2(2) . . ? C9 C10 C5 117.6(3) . . ? C9 C10 C11 118.6(3) . . ? C5 C10 C11 123.6(3) . . ? C25 C23 C19 109.6(2) . . ? C25 C23 H23A 109.7 . . ? C19 C23 H23A 109.7 . . ? C25 C23 H23B 109.7 . . ? C19 C23 H23B 109.7 . . ? H23A C23 H23B 108.2 . . ? C8 C7 C6 121.4(3) . . ? C8 C7 H7A 119.3 . . ? C6 C7 H7A 119.3 . . ? C27 C4 N1 110.8(2) . . ? C27 C4 C26 108.9(3) . . ? N1 C4 C26 111.6(2) . . ? C27 C4 C3 113.9(3) . . ? N1 C4 C3 99.9(2) . . ? C26 C4 C3 111.6(3) . . ? C23 C25 C24 107.7(2) . . ? C23 C25 C2 108.6(2) . . ? C24 C25 C2 113.1(2) . . ? C23 C25 H25A 109.1 . . ? C24 C25 H25A 109.1 . . ? C2 C25 H25A 109.1 . . ? N1 C1 C2 109.6(2) . . ? N1 C1 Au1 121.5(2) . . ? C2 C1 Au1 128.90(19) . . ? C7 C6 C5 117.4(3) . . ? C7 C6 C14 117.9(3) . . ? C5 C6 C14 124.4(3) . . ? C9 C8 C7 120.1(3) . . ? C9 C8 H8A 119.9 . . ? C7 C8 H8A 119.9 . . ? C22 C17 C18 107.8(3) . . ? C22 C17 C2 111.8(2) . . ? C18 C17 C2 109.3(2) . . ? C22 C17 H17A 109.3 . . ? C18 C17 H17A 109.3 . . ? C2 C17 H17A 109.3 . . ? C21 C24 C25 110.1(2) . . ? C21 C24 H24A 109.6 . . ? C25 C24 H24A 109.6 . . ? C21 C24 H24B 109.6 . . ? C25 C24 H24B 109.6 . . ? H24A C24 H24B 108.2 . . ? C1 C2 C3 102.0(2) . . ? C1 C2 C25 115.0(2) . . ? C3 C2 C25 110.3(2) . . ? C1 C2 C17 109.1(2) . . ? C3 C2 C17 114.3(2) . . ? C25 C2 C17 106.3(2) . . ? C6 C14 C15 109.4(3) . . ? C6 C14 C16 113.2(3) . . ? C15 C14 C16 109.9(3) . . ? C6 C14 H14A 108.1 . . ? C15 C14 H14A 108.1 . . ? C16 C14 H14A 108.1 . . ? C29 C28 C33 114.2(3) . . ? C29 C28 Au1 121.2(2) . . ? C33 C28 Au1 124.5(2) . . ? C24 C21 C20 109.1(3) . . ? C24 C21 C22 109.5(2) . . ? C20 C21 C22 109.6(3) . . ? C24 C21 H21A 109.5 . . ? C20 C21 H21A 109.5 . . ? C22 C21 H21A 109.5 . . ? F1 C29 C28 119.2(3) . . ? F1 C29 C30 116.8(3) . . ? C28 C29 C30 124.0(3) . . ? F2 C30 C29 119.8(3) . . ? F2 C30 C31 119.6(3) . . ? C29 C30 C31 120.6(3) . . ? 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 . . ? C8 C9 C10 121.4(3) . . ? C8 C9 H9A 119.3 . . ? C10 C9 H9A 119.3 . . ? C4 C3 C2 107.8(2) . . ? C4 C3 H3A 110.2 . . ? C2 C3 H3A 110.2 . . ? C4 C3 H3B 110.2 . . ? C2 C3 H3B 110.2 . . ? H3A C3 H3B 108.5 . . ? C17 C22 C21 110.0(2) . . ? C17 C22 H22A 109.7 . . ? C21 C22 H22A 109.7 . . ? C17 C22 H22B 109.7 . . ? C21 C22 H22B 109.7 . . ? H22A C22 H22B 108.2 . . ? C19 C18 C17 109.7(2) . . ? C19 C18 H18A 109.7 . . ? C17 C18 H18A 109.7 . . ? C19 C18 H18B 109.7 . . ? C17 C18 H18B 109.7 . . ? H18A C18 H18B 108.2 . . ? F4 C33 C28 119.7(3) . . ? F4 C33 C32 117.3(3) . . ? C28 C33 C32 123.1(3) . . ? C20 C19 C18 109.5(3) . . ? C20 C19 C23 110.1(3) . . ? C18 C19 C23 109.4(3) . . ? C20 C19 H19A 109.3 . . ? C18 C19 H19A 109.3 . . ? C23 C19 H19A 109.3 . . ? C10 C11 C13 109.6(3) . . ? C10 C11 C12 112.4(3) . . ? C13 C11 C12 110.6(3) . . ? C10 C11 H11A 108.0 . . ? C13 C11 H11A 108.0 . . ? C12 C11 H11A 108.0 . . ? C19 C20 C21 108.9(3) . . ? C19 C20 H20A 109.9 . . ? C21 C20 H20A 109.9 . . ? C19 C20 H20B 109.9 . . ? C21 C20 H20B 109.9 . . ? H20A C20 H20B 108.3 . . ? C4 C27 H27A 109.5 . . ? C4 C27 H27B 109.5 . . ? H27A C27 H27B 109.5 . . ? C4 C27 H27C 109.5 . . ? H27A C27 H27C 109.5 . . ? H27B C27 H27C 109.5 . . ? C4 C26 H26A 109.5 . . ? C4 C26 H26B 109.5 . . ? H26A C26 H26B 109.5 . . ? C4 C26 H26C 109.5 . . ? H26A C26 H26C 109.5 . . ? H26B C26 H26C 109.5 . . ? C32 C31 C30 116.8(3) . . ? C32 C31 H31A 121.6 . . ? C30 C31 H31A 121.6 . . ? C11 C13 H13A 109.5 . . ? C11 C13 H13B 109.5 . . ? H13A C13 H13B 109.5 . . ? C11 C13 H13C 109.5 . . ? H13A C13 H13C 109.5 . . ? H13B C13 H13C 109.5 . . ? F3 C32 C31 119.5(3) . . ? F3 C32 C33 119.1(3) . . ? C31 C32 C33 121.3(3) . . ? C14 C16 H16A 109.5 . . ? C14 C16 H16B 109.5 . . ? H16A C16 H16B 109.5 . . ? C14 C16 H16D 109.5 . . ? H16A C16 H16D 109.5 . . ? H16B C16 H16D 109.5 . . ? C11 C12 H12A 109.5 . . ? C11 C12 H12D 109.5 . . ? H12A C12 H12D 109.5 . . ? C11 C12 H12B 109.5 . . ? H12A C12 H12B 109.5 . . ? H12D C12 H12B 109.5 . . ? C1 Au1 C28 177.54(11) . . ? 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 C6 C5 N1 C1 85.5(3) . . . . ? C10 C5 N1 C1 -93.0(3) . . . . ? C6 C5 N1 C4 -91.0(3) . . . . ? C10 C5 N1 C4 90.5(3) . . . . ? C6 C5 C10 C9 3.4(4) . . . . ? N1 C5 C10 C9 -178.2(3) . . . . ? C6 C5 C10 C11 -171.1(3) . . . . ? N1 C5 C10 C11 7.4(4) . . . . ? C1 N1 C4 C27 -109.5(3) . . . . ? C5 N1 C4 C27 67.2(3) . . . . ? C1 N1 C4 C26 129.0(3) . . . . ? C5 N1 C4 C26 -54.3(3) . . . . ? C1 N1 C4 C3 10.9(3) . . . . ? C5 N1 C4 C3 -172.4(2) . . . . ? C19 C23 C25 C24 -59.6(3) . . . . ? C19 C23 C25 C2 63.2(3) . . . . ? C5 N1 C1 C2 -174.0(2) . . . . ? C4 N1 C1 C2 2.7(3) . . . . ? C5 N1 C1 Au1 4.7(4) . . . . ? C4 N1 C1 Au1 -178.62(18) . . . . ? C8 C7 C6 C5 1.8(4) . . . . ? C8 C7 C6 C14 -172.3(3) . . . . ? C10 C5 C6 C7 -4.0(4) . . . . ? N1 C5 C6 C7 177.6(3) . . . . ? C10 C5 C6 C14 169.7(3) . . . . ? N1 C5 C6 C14 -8.8(4) . . . . ? C6 C7 C8 C9 0.8(5) . . . . ? C23 C25 C24 C21 61.0(3) . . . . ? C2 C25 C24 C21 -59.0(3) . . . . ? N1 C1 C2 C3 -14.9(3) . . . . ? Au1 C1 C2 C3 166.5(2) . . . . ? N1 C1 C2 C25 -134.2(3) . . . . ? Au1 C1 C2 C25 47.2(3) . . . . ? N1 C1 C2 C17 106.4(3) . . . . ? Au1 C1 C2 C17 -72.2(3) . . . . ? C23 C25 C2 C1 175.8(2) . . . . ? C24 C25 C2 C1 -64.7(3) . . . . ? C23 C25 C2 C3 61.1(3) . . . . ? C24 C25 C2 C3 -179.4(2) . . . . ? C23 C25 C2 C17 -63.3(3) . . . . ? C24 C25 C2 C17 56.2(3) . . . . ? C22 C17 C2 C1 67.9(3) . . . . ? C18 C17 C2 C1 -172.8(2) . . . . ? C22 C17 C2 C3 -178.6(2) . . . . ? C18 C17 C2 C3 -59.3(3) . . . . ? C22 C17 C2 C25 -56.7(3) . . . . ? C18 C17 C2 C25 62.6(3) . . . . ? C7 C6 C14 C15 64.3(3) . . . . ? C5 C6 C14 C15 -109.3(3) . . . . ? C7 C6 C14 C16 -58.6(4) . . . . ? C5 C6 C14 C16 127.8(3) . . . . ? C25 C24 C21 C20 -61.7(3) . . . . ? C25 C24 C21 C22 58.3(3) . . . . ? C33 C28 C29 F1 -177.6(3) . . . . ? Au1 C28 C29 F1 -2.1(4) . . . . ? C33 C28 C29 C30 0.4(5) . . . . ? Au1 C28 C29 C30 175.9(2) . . . . ? F1 C29 C30 F2 0.0(4) . . . . ? C28 C29 C30 F2 -178.1(3) . . . . ? F1 C29 C30 C31 178.4(3) . . . . ? C28 C29 C30 C31 0.4(5) . . . . ? C7 C8 C9 C10 -1.4(5) . . . . ? C5 C10 C9 C8 -0.7(5) . . . . ? C11 C10 C9 C8 174.1(3) . . . . ? C27 C4 C3 C2 98.6(3) . . . . ? N1 C4 C3 C2 -19.5(3) . . . . ? C26 C4 C3 C2 -137.6(3) . . . . ? C1 C2 C3 C4 21.5(3) . . . . ? C25 C2 C3 C4 144.1(2) . . . . ? C17 C2 C3 C4 -96.2(3) . . . . ? C18 C17 C22 C21 -60.0(3) . . . . ? C2 C17 C22 C21 60.2(3) . . . . ? C24 C21 C22 C17 -59.5(3) . . . . ? C20 C21 C22 C17 60.2(3) . . . . ? C22 C17 C18 C19 60.7(3) . . . . ? C2 C17 C18 C19 -61.1(3) . . . . ? C29 C28 C33 F4 179.5(3) . . . . ? Au1 C28 C33 F4 4.2(5) . . . . ? C29 C28 C33 C32 -0.3(5) . . . . ? Au1 C28 C33 C32 -175.6(3) . . . . ? C17 C18 C19 C20 -61.9(3) . . . . ? C17 C18 C19 C23 58.9(4) . . . . ? C25 C23 C19 C20 60.4(3) . . . . ? C25 C23 C19 C18 -60.0(3) . . . . ? C9 C10 C11 C13 -67.5(4) . . . . ? C5 C10 C11 C13 106.9(3) . . . . ? C9 C10 C11 C12 56.0(4) . . . . ? C5 C10 C11 C12 -129.6(3) . . . . ? C18 C19 C20 C21 60.5(3) . . . . ? C23 C19 C20 C21 -59.9(3) . . . . ? C24 C21 C20 C19 60.3(3) . . . . ? C22 C21 C20 C19 -59.7(3) . . . . ? F2 C30 C31 C32 177.2(3) . . . . ? C29 C30 C31 C32 -1.2(5) . . . . ? C30 C31 C32 F3 -178.8(3) . . . . ? C30 C31 C32 C33 1.4(5) . . . . ? F4 C33 C32 F3 -0.3(5) . . . . ? C28 C33 C32 F3 179.5(3) . . . . ? F4 C33 C32 C31 179.5(3) . . . . ? C28 C33 C32 C31 -0.6(6) . . . . ? N1 C1 Au1 C28 -134(2) . . . . ? C2 C1 Au1 C28 45(3) . . . . ? C29 C28 Au1 C1 -35(3) . . . . ? C33 C28 Au1 C1 140(2) . . . . ? _diffrn_measured_fraction_theta_max 0.998 _diffrn_reflns_theta_full 26.00 _diffrn_measured_fraction_theta_full 0.998 _refine_diff_density_max 2.162 _refine_diff_density_min -0.712 _refine_diff_density_rms 0.079 data_14_AdCAACAu(deoxybenzoin) _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'C41 H50 Au N O' _chemical_formula_sum 'C41 H50 Au N O' _chemical_formula_weight 769.79 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' _space_group_crystal_system triclinic _space_group_IT_number 2 _space_group_name_H-M_alt 'P -1' _space_group_name_Hall '-P 1' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 10.864(2) _cell_length_b 11.983(3) _cell_length_c 15.165(4) _cell_angle_alpha 107.846(5) _cell_angle_beta 93.225(5) _cell_angle_gamma 99.554(3) _cell_volume 1841.1(8) _cell_formula_units_Z 2 _cell_measurement_temperature 100(2) _cell_measurement_reflns_used 5272 _cell_measurement_theta_min 2.4 _cell_measurement_theta_max 27.5 _exptl_crystal_description 'Block' _exptl_crystal_colour 'Colorless' _exptl_crystal_size_max 0.17 _exptl_crystal_size_mid 0.14 _exptl_crystal_size_min 0.12 _exptl_crystal_density_meas 'not measured' _exptl_crystal_density_diffrn 1.389 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 780 _exptl_absorpt_coefficient_mu 4.025 _exptl_absorpt_correction_type 'multi-scan' _exptl_absorpt_correction_T_min 0.5529 _exptl_absorpt_correction_T_max 0.6394 _exptl_absorpt_process_details 'CrystalClear-SM Expert 2.1 b31 (Rigaku, 2014)' _exptl_special_details ; ? ; _diffrn_ambient_temperature 100(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'Rotating Anode' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type ; Rigaku Saturn724+ (2x2 bin mode) ; _diffrn_measurement_method 'profile data from \w-scans' _diffrn_detector_area_resol_mean 28.5714 _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 21230 _diffrn_reflns_av_R_equivalents 0.0533 _diffrn_reflns_av_sigmaI/netI 0.0390 _diffrn_reflns_limit_h_min -13 _diffrn_reflns_limit_h_max 13 _diffrn_reflns_limit_k_min -14 _diffrn_reflns_limit_k_max 14 _diffrn_reflns_limit_l_min -18 _diffrn_reflns_limit_l_max 18 _diffrn_reflns_theta_min 2.37 _diffrn_reflns_theta_max 26.00 _reflns_number_total 7125 _reflns_number_gt 6950 _reflns_threshold_expression 'I > 2\s(I)' _computing_data_collection ; CrystalClear-SM Expert 2.1 b31 (Rigaku, 2014) ; _computing_cell_refinement ; CrystalClear-SM Expert 2.1 b31 (Rigaku, 2014) ; _computing_data_reduction ; CrystalClear-SM Expert 2.1 b31 (Rigaku, 2014) ; _computing_structure_solution 'SHELXS-2014/7 (Sheldrick, 2014)' _computing_structure_refinement 'SHELXL-2014/7 (Sheldrick, 2014)' _computing_molecular_graphics 'ORTEP (Johnson, 1976 and Farrugia, 1997)' _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^)+(0.0800P)^2^+1.1700P] 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 7125 _refine_ls_number_parameters 403 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0370 _refine_ls_R_factor_gt 0.0365 _refine_ls_wR_factor_ref 0.1073 _refine_ls_wR_factor_gt 0.1068 _refine_ls_goodness_of_fit_ref 1.047 _refine_ls_restrained_S_all 1.047 _refine_ls_shift/su_max 0.001 _refine_ls_shift/su_mean 0.000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Au1 Au 0.349937(11) 0.499078(11) 0.194160(9) 0.02359(8) Uani 1 1 d . . . C1 C 0.1792(4) 0.5457(4) 0.2158(3) 0.0238(8) Uani 1 1 d . . . O1 O 0.6423(3) 0.5657(3) 0.3179(2) 0.0372(7) Uani 1 1 d . . . C28 C 0.5254(4) 0.4413(4) 0.1729(3) 0.0290(9) Uani 1 1 d . . . H28A H 0.5427 0.4309 0.1084 0.035 Uiso 1 1 calc R . . C29 C 0.6052(4) 0.5510(4) 0.2355(3) 0.0322(9) Uani 1 1 d . . . N1 N 0.1073(3) 0.4998(3) 0.2673(2) 0.0262(7) Uani 1 1 d . . . C5 C 0.1494(4) 0.4292(4) 0.3222(3) 0.0268(8) Uani 1 1 d . . . C27 C -0.0344(4) 0.6148(4) 0.3682(3) 0.0329(9) Uani 1 1 d . . . H27A H -0.0307 0.5731 0.4129 0.049 Uiso 1 1 calc R . . H27B H -0.1130 0.6414 0.3676 0.049 Uiso 1 1 calc R . . H27C H 0.0335 0.6826 0.3850 0.049 Uiso 1 1 calc R . . C6 C 0.1246(4) 0.3040(4) 0.2854(3) 0.0291(8) Uani 1 1 d . . . C10 C 0.2181(4) 0.4902(4) 0.4110(3) 0.0325(9) Uani 1 1 d . . . C22 C 0.2643(4) 0.6519(4) 0.0573(3) 0.0273(8) Uani 1 1 d . . . H22A H 0.2664 0.6428 -0.0084 0.033 Uiso 1 1 calc R . . H22B H 0.3149 0.5995 0.0727 0.033 Uiso 1 1 calc R . . C3 C -0.0240(4) 0.5911(4) 0.1955(3) 0.0267(8) Uani 1 1 d . . . H3A H -0.0637 0.6602 0.2144 0.032 Uiso 1 1 calc R . . H3B H -0.0705 0.5353 0.1381 0.032 Uiso 1 1 calc R . . C11 C 0.2640(4) 0.6259(4) 0.4490(3) 0.0342(9) Uani 1 1 d . . . H11A H 0.2274 0.6607 0.4055 0.041 Uiso 1 1 calc R . . C25 C 0.1744(4) 0.7640(4) 0.2387(3) 0.0273(9) Uani 1 1 d . . . H25A H 0.1707 0.7753 0.3053 0.033 Uiso 1 1 calc R . . C19 C 0.1046(4) 0.8313(4) 0.1044(3) 0.0312(9) Uani 1 1 d . . . H19A H 0.0549 0.8833 0.0858 0.037 Uiso 1 1 calc R . . C21 C 0.3194(4) 0.7827(3) 0.1163(3) 0.0282(8) Uani 1 1 d . . . H21A H 0.4070 0.8033 0.1053 0.034 Uiso 1 1 calc R . . C26 C -0.1241(4) 0.4188(4) 0.2501(3) 0.0318(9) Uani 1 1 d . . . H26A H -0.1094 0.3772 0.2935 0.048 Uiso 1 1 calc R . . H26B H -0.1209 0.3679 0.1879 0.048 Uiso 1 1 calc R . . H26C H -0.2053 0.4402 0.2550 0.048 Uiso 1 1 calc R . . C18 C 0.0502(4) 0.6997(4) 0.0473(3) 0.0299(9) Uani 1 1 d . . . H18A H 0.0521 0.6887 -0.0186 0.036 Uiso 1 1 calc R . . H18B H -0.0365 0.6793 0.0582 0.036 Uiso 1 1 calc R . . C41 C 0.5503(5) 0.2282(4) 0.1242(3) 0.0335(10) Uani 1 1 d . . . H41A H 0.5694 0.2375 0.0675 0.040 Uiso 1 1 calc R . . C37 C 0.4933(4) 0.3075(4) 0.2765(3) 0.0356(9) Uani 1 1 d . . . H37A H 0.4733 0.3703 0.3236 0.043 Uiso 1 1 calc R . . C24 C 0.3132(4) 0.7968(4) 0.2211(3) 0.0316(9) Uani 1 1 d . . . H24A H 0.3484 0.8786 0.2587 0.038 Uiso 1 1 calc R . . H24B H 0.3623 0.7449 0.2389 0.038 Uiso 1 1 calc R . . C2 C 0.1151(4) 0.6298(4) 0.1802(3) 0.0234(8) Uani 1 1 d . . . C20 C 0.2423(4) 0.8644(4) 0.0871(3) 0.0329(9) Uani 1 1 d . . . H20A H 0.2466 0.8549 0.0215 0.039 Uiso 1 1 calc R . . H20B H 0.2764 0.9471 0.1229 0.039 Uiso 1 1 calc R . . C4 C -0.0232(4) 0.5318(4) 0.2722(3) 0.0283(8) Uani 1 1 d . . . C30 C 0.6405(4) 0.6544(4) 0.1972(4) 0.0360(10) Uani 1 1 d . . . C14 C 0.0698(4) 0.2351(4) 0.1842(3) 0.0314(9) Uani 1 1 d . . . H14A H 0.0438 0.2923 0.1562 0.038 Uiso 1 1 calc R . . C8 C 0.2231(5) 0.2980(5) 0.4315(3) 0.0419(11) Uani 1 1 d . . . H8A H 0.2449 0.2537 0.4686 0.050 Uiso 1 1 calc R . . C13 C 0.2241(5) 0.6833(5) 0.5456(3) 0.0439(12) Uani 1 1 d . . . H13A H 0.1342 0.6647 0.5428 0.066 Uiso 1 1 calc R . . H13B H 0.2517 0.7684 0.5643 0.066 Uiso 1 1 calc R . . H13C H 0.2614 0.6528 0.5900 0.066 Uiso 1 1 calc R . . C15 C 0.1730(4) 0.1809(4) 0.1294(4) 0.0369(10) Uani 1 1 d . . . H15A H 0.2409 0.2438 0.1303 0.055 Uiso 1 1 calc R . . H15B H 0.1385 0.1374 0.0660 0.055 Uiso 1 1 calc R . . H15C H 0.2035 0.1277 0.1576 0.055 Uiso 1 1 calc R . . C17 C 0.1283(4) 0.6168(4) 0.0762(3) 0.0273(8) Uani 1 1 d . . . H17A H 0.0946 0.5338 0.0379 0.033 Uiso 1 1 calc R . . C39 C 0.5204(4) 0.1026(4) 0.2217(3) 0.0367(10) Uani 1 1 d . . . H39A H 0.5198 0.0298 0.2318 0.044 Uiso 1 1 calc R . . C36 C 0.5235(4) 0.3250(4) 0.1933(3) 0.0298(9) Uani 1 1 d . . . C12 C 0.4086(4) 0.6551(5) 0.4513(3) 0.0420(11) Uani 1 1 d . . . H12A H 0.4317 0.6212 0.3900 0.063 Uiso 1 1 calc R . . H12B H 0.4469 0.6220 0.4936 0.063 Uiso 1 1 calc R . . H12C H 0.4370 0.7401 0.4719 0.063 Uiso 1 1 calc R . . C40 C 0.5495(5) 0.1171(4) 0.1369(4) 0.0384(10) Uani 1 1 d . . . H40A H 0.5682 0.0538 0.0895 0.046 Uiso 1 1 calc R . . C38 C 0.4922(4) 0.1989(5) 0.2909(3) 0.0378(10) Uani 1 1 d . . . H38A H 0.4725 0.1901 0.3476 0.045 Uiso 1 1 calc R . . C9 C 0.2524(4) 0.4225(5) 0.4653(3) 0.0390(10) Uani 1 1 d . . . H9A H 0.2953 0.4608 0.5246 0.047 Uiso 1 1 calc R . . C35 C 0.6838(5) 0.7681(5) 0.2623(4) 0.0473(12) Uani 1 1 d . . . H35A H 0.6879 0.7783 0.3258 0.057 Uiso 1 1 calc R . . C32 C 0.6790(5) 0.7401(5) 0.0741(4) 0.0456(12) Uani 1 1 d . . . H32A H 0.6773 0.7301 0.0107 0.055 Uiso 1 1 calc R . . C23 C 0.0993(4) 0.8481(4) 0.2094(3) 0.0327(9) Uani 1 1 d . . . H23A H 0.1345 0.9304 0.2459 0.039 Uiso 1 1 calc R . . H23B H 0.0127 0.8306 0.2214 0.039 Uiso 1 1 calc R . . C16 C -0.0463(5) 0.1363(5) 0.1749(4) 0.0404(12) Uani 1 1 d . . . H16A H -0.1096 0.1708 0.2095 0.061 Uiso 1 1 calc R . . H16B H -0.0223 0.0767 0.1989 0.061 Uiso 1 1 calc R . . H16C H -0.0791 0.1000 0.1103 0.061 Uiso 1 1 calc R . . C31 C 0.6406(5) 0.6412(4) 0.1030(4) 0.0393(10) Uani 1 1 d . . . H31A H 0.6148 0.5659 0.0588 0.047 Uiso 1 1 calc R . . C7 C 0.1616(5) 0.2404(5) 0.3426(4) 0.0378(11) Uani 1 1 d . . . H7A H 0.1444 0.1573 0.3203 0.045 Uiso 1 1 calc R . . C34 C 0.7205(6) 0.8657(5) 0.2318(5) 0.0586(17) Uani 1 1 d . . . H34A H 0.7463 0.9415 0.2752 0.070 Uiso 1 1 calc R . . C33 C 0.7188(5) 0.8509(5) 0.1371(5) 0.0559(15) Uani 1 1 d . . . H33A H 0.7447 0.9161 0.1170 0.067 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 0.01531(11) 0.02807(12) 0.03052(12) 0.01296(8) 0.00293(7) 0.00589(7) C1 0.016(2) 0.0234(19) 0.030(2) 0.0046(16) 0.0026(16) 0.0058(15) O1 0.0288(16) 0.0453(18) 0.0390(17) 0.0130(14) 0.0024(13) 0.0123(14) C28 0.0142(19) 0.040(2) 0.041(2) 0.018(2) 0.0071(17) 0.0172(18) C29 0.022(2) 0.036(2) 0.043(2) 0.0174(19) 0.0068(17) 0.0088(17) N1 0.0171(16) 0.0303(17) 0.0332(17) 0.0149(14) 0.0006(13) 0.0016(13) C5 0.0193(19) 0.036(2) 0.031(2) 0.0168(18) 0.0066(16) 0.0092(16) C27 0.024(2) 0.040(2) 0.038(2) 0.0136(19) 0.0063(17) 0.0095(18) C6 0.0186(19) 0.037(2) 0.038(2) 0.0191(18) 0.0060(16) 0.0091(17) C10 0.023(2) 0.046(2) 0.032(2) 0.0156(19) 0.0079(17) 0.0061(18) C22 0.026(2) 0.0264(19) 0.033(2) 0.0122(16) 0.0051(16) 0.0089(16) C3 0.0171(18) 0.0284(19) 0.038(2) 0.0143(17) 0.0027(16) 0.0071(15) C11 0.025(2) 0.044(2) 0.032(2) 0.0099(19) 0.0061(17) 0.0062(19) C25 0.023(2) 0.027(2) 0.032(2) 0.0096(17) 0.0000(17) 0.0069(17) C19 0.026(2) 0.028(2) 0.044(2) 0.0155(18) 0.0022(18) 0.0099(17) C21 0.0180(18) 0.0255(19) 0.044(2) 0.0156(17) 0.0028(16) 0.0031(15) C26 0.021(2) 0.035(2) 0.043(2) 0.0162(19) 0.0044(17) 0.0068(17) C18 0.027(2) 0.030(2) 0.037(2) 0.0147(18) 0.0039(17) 0.0095(17) C41 0.030(2) 0.033(2) 0.042(2) 0.016(2) 0.0102(19) 0.0077(18) C37 0.027(2) 0.037(2) 0.039(2) 0.0062(19) -0.0021(18) 0.0066(18) C24 0.027(2) 0.0243(19) 0.042(2) 0.0108(17) 0.0021(18) 0.0012(16) C2 0.0110(17) 0.0280(19) 0.033(2) 0.0115(16) -0.0007(15) 0.0060(15) C20 0.032(2) 0.026(2) 0.043(2) 0.0156(18) 0.0056(19) 0.0068(17) C4 0.0180(18) 0.035(2) 0.036(2) 0.0148(18) 0.0049(16) 0.0068(16) C30 0.019(2) 0.039(2) 0.056(3) 0.020(2) 0.0103(19) 0.0101(17) C14 0.027(2) 0.028(2) 0.043(2) 0.0164(18) 0.0009(18) 0.0055(17) C8 0.034(2) 0.064(3) 0.046(3) 0.037(2) 0.013(2) 0.022(2) C13 0.029(2) 0.065(3) 0.033(2) 0.008(2) 0.0056(19) 0.012(2) C15 0.032(2) 0.031(2) 0.050(3) 0.013(2) 0.008(2) 0.0102(18) C17 0.024(2) 0.0246(18) 0.033(2) 0.0099(16) 0.0010(16) 0.0023(15) C39 0.029(2) 0.033(2) 0.052(3) 0.022(2) -0.002(2) 0.0015(18) C36 0.0163(19) 0.030(2) 0.045(2) 0.0130(18) 0.0041(17) 0.0053(16) C12 0.026(2) 0.059(3) 0.035(2) 0.011(2) 0.0030(18) 0.001(2) C40 0.038(3) 0.029(2) 0.049(3) 0.011(2) 0.011(2) 0.0076(19) C38 0.026(2) 0.049(3) 0.042(2) 0.022(2) 0.0002(19) 0.005(2) C9 0.025(2) 0.062(3) 0.036(2) 0.023(2) 0.0081(19) 0.010(2) C35 0.043(3) 0.044(3) 0.053(3) 0.012(2) 0.005(2) 0.011(2) C32 0.035(3) 0.049(3) 0.062(3) 0.031(3) 0.010(2) 0.005(2) C23 0.026(2) 0.027(2) 0.045(2) 0.0109(18) 0.0043(18) 0.0058(17) C16 0.029(2) 0.035(2) 0.058(3) 0.018(2) 0.001(2) 0.0014(19) C31 0.028(2) 0.038(2) 0.057(3) 0.022(2) 0.012(2) 0.0046(19) C7 0.030(2) 0.047(3) 0.050(3) 0.030(2) 0.007(2) 0.014(2) C34 0.048(4) 0.035(3) 0.084(5) 0.011(3) -0.002(3) 0.000(2) C33 0.037(3) 0.043(3) 0.092(5) 0.032(3) 0.010(3) 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 C1 2.039(4) . ? Au1 C28 2.142(4) . ? C1 N1 1.308(6) . ? C1 C2 1.522(6) . ? O1 C29 1.240(6) . ? C28 C29 1.465(7) . ? C28 C36 1.514(6) . ? C28 H28A 0.9800 . ? C29 C30 1.527(6) . ? N1 C5 1.462(5) . ? N1 C4 1.529(5) . ? C5 C6 1.403(6) . ? C5 C10 1.417(6) . ? C27 C4 1.515(6) . ? C27 H27A 0.9600 . ? C27 H27B 0.9600 . ? C27 H27C 0.9600 . ? C6 C7 1.402(6) . ? C6 C14 1.532(6) . ? C10 C9 1.396(6) . ? C10 C11 1.532(7) . ? C22 C17 1.536(6) . ? C22 C21 1.544(5) . ? C22 H22A 0.9700 . ? C22 H22B 0.9700 . ? C3 C4 1.540(5) . ? C3 C2 1.557(5) . ? C3 H3A 0.9700 . ? C3 H3B 0.9700 . ? C11 C13 1.537(6) . ? C11 C12 1.548(6) . ? C11 H11A 0.9800 . ? C25 C23 1.545(6) . ? C25 C24 1.554(6) . ? C25 C2 1.583(6) . ? C25 H25A 0.9800 . ? C19 C20 1.542(6) . ? C19 C18 1.543(6) . ? C19 C23 1.548(6) . ? C19 H19A 0.9800 . ? C21 C20 1.534(6) . ? C21 C24 1.551(6) . ? C21 H21A 0.9800 . ? C26 C4 1.528(6) . ? C26 H26A 0.9600 . ? C26 H26B 0.9600 . ? C26 H26C 0.9600 . ? C18 C17 1.550(6) . ? C18 H18A 0.9700 . ? C18 H18B 0.9700 . ? C41 C36 1.389(7) . ? C41 C40 1.402(7) . ? C41 H41A 0.9300 . ? C37 C38 1.383(7) . ? C37 C36 1.390(6) . ? C37 H37A 0.9300 . ? C24 H24A 0.9700 . ? C24 H24B 0.9700 . ? C2 C17 1.554(5) . ? C20 H20A 0.9700 . ? C20 H20B 0.9700 . ? C30 C31 1.388(7) . ? C30 C35 1.401(7) . ? C14 C15 1.544(6) . ? C14 C16 1.547(6) . ? C14 H14A 0.9800 . ? C8 C7 1.384(7) . ? C8 C9 1.395(8) . ? C8 H8A 0.9300 . ? C13 H13A 0.9600 . ? C13 H13B 0.9600 . ? C13 H13C 0.9600 . ? C15 H15A 0.9600 . ? C15 H15B 0.9600 . ? C15 H15C 0.9600 . ? C17 H17A 0.9800 . ? C39 C38 1.392(7) . ? C39 C40 1.396(7) . ? C39 H39A 0.9300 . ? C12 H12A 0.9600 . ? C12 H12B 0.9600 . ? C12 H12C 0.9600 . ? C40 H40A 0.9300 . ? C38 H38A 0.9300 . ? C9 H9A 0.9300 . ? C35 C34 1.393(9) . ? C35 H35A 0.9300 . ? C32 C33 1.359(8) . ? C32 C31 1.395(6) . ? C32 H32A 0.9300 . ? C23 H23A 0.9700 . ? C23 H23B 0.9700 . ? C16 H16A 0.9600 . ? C16 H16B 0.9600 . ? C16 H16C 0.9600 . ? C31 H31A 0.9300 . ? C7 H7A 0.9300 . ? C34 C33 1.392(10) . ? C34 H34A 0.9300 . ? C33 H33A 0.9300 . ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag C1 Au1 C28 176.89(14) . . ? N1 C1 C2 110.2(4) . . ? N1 C1 Au1 119.6(3) . . ? C2 C1 Au1 130.1(3) . . ? C29 C28 C36 119.2(4) . . ? C29 C28 Au1 96.6(3) . . ? C36 C28 Au1 110.9(3) . . ? C29 C28 H28A 109.7 . . ? C36 C28 H28A 109.7 . . ? Au1 C28 H28A 109.7 . . ? O1 C29 C28 124.0(4) . . ? O1 C29 C30 118.6(4) . . ? C28 C29 C30 117.4(4) . . ? C1 N1 C5 123.3(4) . . ? C1 N1 C4 115.6(3) . . ? C5 N1 C4 121.0(3) . . ? C6 C5 C10 121.7(4) . . ? C6 C5 N1 119.9(4) . . ? C10 C5 N1 118.4(4) . . ? C4 C27 H27A 109.5 . . ? C4 C27 H27B 109.5 . . ? H27A C27 H27B 109.5 . . ? C4 C27 H27C 109.5 . . ? H27A C27 H27C 109.5 . . ? H27B C27 H27C 109.5 . . ? C7 C6 C5 117.6(4) . . ? C7 C6 C14 118.8(4) . . ? C5 C6 C14 123.4(4) . . ? C9 C10 C5 118.2(4) . . ? C9 C10 C11 117.7(4) . . ? C5 C10 C11 123.9(4) . . ? C17 C22 C21 110.2(3) . . ? C17 C22 H22A 109.6 . . ? C21 C22 H22A 109.6 . . ? C17 C22 H22B 109.6 . . ? C21 C22 H22B 109.6 . . ? H22A C22 H22B 108.1 . . ? C4 C3 C2 107.5(3) . . ? C4 C3 H3A 110.2 . . ? C2 C3 H3A 110.2 . . ? C4 C3 H3B 110.2 . . ? C2 C3 H3B 110.2 . . ? H3A C3 H3B 108.5 . . ? C10 C11 C13 113.2(4) . . ? C10 C11 C12 109.4(4) . . ? C13 C11 C12 110.6(4) . . ? C10 C11 H11A 107.8 . . ? C13 C11 H11A 107.8 . . ? C12 C11 H11A 107.8 . . ? C23 C25 C24 108.2(4) . . ? C23 C25 C2 109.4(3) . . ? C24 C25 C2 111.0(3) . . ? C23 C25 H25A 109.4 . . ? C24 C25 H25A 109.4 . . ? C2 C25 H25A 109.4 . . ? C20 C19 C18 109.9(4) . . ? C20 C19 C23 109.1(4) . . ? C18 C19 C23 109.2(3) . . ? C20 C19 H19A 109.6 . . ? C18 C19 H19A 109.6 . . ? C23 C19 H19A 109.6 . . ? C20 C21 C22 108.7(3) . . ? C20 C21 C24 110.4(4) . . ? C22 C21 C24 109.2(3) . . ? C20 C21 H21A 109.5 . . ? C22 C21 H21A 109.5 . . ? C24 C21 H21A 109.5 . . ? C4 C26 H26A 109.5 . . ? C4 C26 H26B 109.5 . . ? H26A C26 H26B 109.5 . . ? C4 C26 H26C 109.5 . . ? H26A C26 H26C 109.5 . . ? H26B C26 H26C 109.5 . . ? C19 C18 C17 109.9(3) . . ? C19 C18 H18A 109.7 . . ? C17 C18 H18A 109.7 . . ? C19 C18 H18B 109.7 . . ? C17 C18 H18B 109.7 . . ? H18A C18 H18B 108.2 . . ? C36 C41 C40 122.3(4) . . ? C36 C41 H41A 118.9 . . ? C40 C41 H41A 118.9 . . ? C38 C37 C36 121.5(4) . . ? C38 C37 H37A 119.3 . . ? C36 C37 H37A 119.3 . . ? C21 C24 C25 109.7(3) . . ? C21 C24 H24A 109.7 . . ? C25 C24 H24A 109.7 . . ? C21 C24 H24B 109.7 . . ? C25 C24 H24B 109.7 . . ? H24A C24 H24B 108.2 . . ? C1 C2 C17 113.9(3) . . ? C1 C2 C3 101.6(3) . . ? C17 C2 C3 111.5(3) . . ? C1 C2 C25 109.8(3) . . ? C17 C2 C25 106.8(3) . . ? C3 C2 C25 113.4(3) . . ? C21 C20 C19 109.2(3) . . ? C21 C20 H20A 109.8 . . ? C19 C20 H20A 109.8 . . ? C21 C20 H20B 109.8 . . ? C19 C20 H20B 109.8 . . ? H20A C20 H20B 108.3 . . ? C27 C4 C26 109.0(3) . . ? C27 C4 N1 110.9(3) . . ? C26 C4 N1 110.3(3) . . ? C27 C4 C3 113.7(4) . . ? C26 C4 C3 112.9(3) . . ? N1 C4 C3 99.6(3) . . ? C31 C30 C35 118.6(4) . . ? C31 C30 C29 124.2(4) . . ? C35 C30 C29 117.0(5) . . ? C6 C14 C15 109.5(4) . . ? C6 C14 C16 113.7(4) . . ? C15 C14 C16 110.1(4) . . ? C6 C14 H14A 107.8 . . ? C15 C14 H14A 107.8 . . ? C16 C14 H14A 107.8 . . ? C7 C8 C9 119.9(4) . . ? C7 C8 H8A 120.0 . . ? C9 C8 H8A 120.0 . . ? C11 C13 H13A 109.5 . . ? C11 C13 H13B 109.5 . . ? H13A C13 H13B 109.5 . . ? C11 C13 H13C 109.5 . . ? H13A C13 H13C 109.5 . . ? H13B C13 H13C 109.5 . . ? 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 . . ? C22 C17 C18 107.8(3) . . ? C22 C17 C2 113.4(3) . . ? C18 C17 C2 108.3(3) . . ? C22 C17 H17A 109.1 . . ? C18 C17 H17A 109.1 . . ? C2 C17 H17A 109.1 . . ? C38 C39 C40 118.9(4) . . ? C38 C39 H39A 120.5 . . ? C40 C39 H39A 120.5 . . ? C41 C36 C37 117.3(4) . . ? C41 C36 C28 118.5(4) . . ? C37 C36 C28 124.1(4) . . ? C11 C12 H12A 109.5 . . ? C11 C12 H12B 109.5 . . ? H12A C12 H12B 109.5 . . ? C11 C12 H12C 109.5 . . ? H12A C12 H12C 109.5 . . ? H12B C12 H12C 109.5 . . ? C39 C40 C41 119.1(4) . . ? C39 C40 H40A 120.5 . . ? C41 C40 H40A 120.5 . . ? C37 C38 C39 120.9(4) . . ? C37 C38 H38A 119.6 . . ? C39 C38 H38A 119.6 . . ? C8 C9 C10 120.7(5) . . ? C8 C9 H9A 119.6 . . ? C10 C9 H9A 119.6 . . ? C34 C35 C30 119.9(6) . . ? C34 C35 H35A 120.1 . . ? C30 C35 H35A 120.1 . . ? C33 C32 C31 121.0(5) . . ? C33 C32 H32A 119.5 . . ? C31 C32 H32A 119.5 . . ? C25 C23 C19 109.9(4) . . ? C25 C23 H23A 109.7 . . ? C19 C23 H23A 109.7 . . ? C25 C23 H23B 109.7 . . ? C19 C23 H23B 109.7 . . ? H23A C23 H23B 108.2 . . ? 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 . . ? C30 C31 C32 120.4(5) . . ? C30 C31 H31A 119.8 . . ? C32 C31 H31A 119.8 . . ? C8 C7 C6 121.7(5) . . ? C8 C7 H7A 119.2 . . ? C6 C7 H7A 119.2 . . ? C33 C34 C35 120.6(6) . . ? C33 C34 H34A 119.7 . . ? C35 C34 H34A 119.7 . . ? C32 C33 C34 119.4(5) . . ? C32 C33 H33A 120.3 . . ? C34 C33 H33A 120.3 . . ? 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 C28 Au1 C1 N1 25(3) . . . . ? C28 Au1 C1 C2 -155(2) . . . . ? C1 Au1 C28 C29 -130(3) . . . . ? C1 Au1 C28 C36 -5(3) . . . . ? C36 C28 C29 O1 -22.7(7) . . . . ? Au1 C28 C29 O1 95.8(4) . . . . ? C36 C28 C29 C30 159.3(4) . . . . ? Au1 C28 C29 C30 -82.2(4) . . . . ? C2 C1 N1 C5 -171.0(3) . . . . ? Au1 C1 N1 C5 9.2(5) . . . . ? C2 C1 N1 C4 4.9(5) . . . . ? Au1 C1 N1 C4 -174.8(3) . . . . ? C1 N1 C5 C6 -95.6(5) . . . . ? C4 N1 C5 C6 88.7(5) . . . . ? C1 N1 C5 C10 82.6(5) . . . . ? C4 N1 C5 C10 -93.2(4) . . . . ? C10 C5 C6 C7 4.9(6) . . . . ? N1 C5 C6 C7 -177.0(4) . . . . ? C10 C5 C6 C14 -169.8(4) . . . . ? N1 C5 C6 C14 8.2(6) . . . . ? C6 C5 C10 C9 -5.2(6) . . . . ? N1 C5 C10 C9 176.7(4) . . . . ? C6 C5 C10 C11 171.0(4) . . . . ? N1 C5 C10 C11 -7.1(6) . . . . ? C9 C10 C11 C13 -56.8(6) . . . . ? C5 C10 C11 C13 127.1(5) . . . . ? C9 C10 C11 C12 67.0(5) . . . . ? C5 C10 C11 C12 -109.1(5) . . . . ? C17 C22 C21 C20 -62.3(4) . . . . ? C17 C22 C21 C24 58.2(4) . . . . ? C20 C19 C18 C17 59.6(4) . . . . ? C23 C19 C18 C17 -60.1(4) . . . . ? C20 C21 C24 C25 59.5(4) . . . . ? C22 C21 C24 C25 -60.0(4) . . . . ? C23 C25 C24 C21 -59.3(4) . . . . ? C2 C25 C24 C21 60.8(4) . . . . ? N1 C1 C2 C17 -137.4(4) . . . . ? Au1 C1 C2 C17 42.3(5) . . . . ? N1 C1 C2 C3 -17.5(4) . . . . ? Au1 C1 C2 C3 162.3(3) . . . . ? N1 C1 C2 C25 102.9(4) . . . . ? Au1 C1 C2 C25 -77.3(4) . . . . ? C4 C3 C2 C1 23.4(4) . . . . ? C4 C3 C2 C17 145.0(3) . . . . ? C4 C3 C2 C25 -94.4(4) . . . . ? C23 C25 C2 C1 -173.9(3) . . . . ? C24 C25 C2 C1 66.7(4) . . . . ? C23 C25 C2 C17 62.2(4) . . . . ? C24 C25 C2 C17 -57.2(4) . . . . ? C23 C25 C2 C3 -61.0(4) . . . . ? C24 C25 C2 C3 179.6(3) . . . . ? C22 C21 C20 C19 60.3(5) . . . . ? C24 C21 C20 C19 -59.4(4) . . . . ? C18 C19 C20 C21 -59.6(5) . . . . ? C23 C19 C20 C21 60.1(4) . . . . ? C1 N1 C4 C27 -110.1(4) . . . . ? C5 N1 C4 C27 66.0(5) . . . . ? C1 N1 C4 C26 129.0(4) . . . . ? C5 N1 C4 C26 -54.9(5) . . . . ? C1 N1 C4 C3 10.0(4) . . . . ? C5 N1 C4 C3 -173.9(3) . . . . ? C2 C3 C4 C27 97.7(4) . . . . ? C2 C3 C4 C26 -137.3(4) . . . . ? C2 C3 C4 N1 -20.4(4) . . . . ? O1 C29 C30 C31 159.1(5) . . . . ? C28 C29 C30 C31 -22.8(6) . . . . ? O1 C29 C30 C35 -16.4(6) . . . . ? C28 C29 C30 C35 161.7(4) . . . . ? C7 C6 C14 C15 -67.0(5) . . . . ? C5 C6 C14 C15 107.7(4) . . . . ? C7 C6 C14 C16 56.6(6) . . . . ? C5 C6 C14 C16 -128.7(4) . . . . ? C21 C22 C17 C18 61.3(4) . . . . ? C21 C22 C17 C2 -58.6(4) . . . . ? C19 C18 C17 C22 -59.6(4) . . . . ? C19 C18 C17 C2 63.5(4) . . . . ? C1 C2 C17 C22 -64.8(4) . . . . ? C3 C2 C17 C22 -179.0(3) . . . . ? C25 C2 C17 C22 56.5(4) . . . . ? C1 C2 C17 C18 175.5(3) . . . . ? C3 C2 C17 C18 61.3(4) . . . . ? C25 C2 C17 C18 -63.1(4) . . . . ? C40 C41 C36 C37 -1.1(7) . . . . ? C40 C41 C36 C28 -179.4(4) . . . . ? C38 C37 C36 C41 1.3(7) . . . . ? C38 C37 C36 C28 179.5(4) . . . . ? C29 C28 C36 C41 -125.0(5) . . . . ? Au1 C28 C36 C41 124.1(4) . . . . ? C29 C28 C36 C37 56.7(6) . . . . ? Au1 C28 C36 C37 -54.1(5) . . . . ? C38 C39 C40 C41 0.4(7) . . . . ? C36 C41 C40 C39 0.3(8) . . . . ? C36 C37 C38 C39 -0.7(7) . . . . ? C40 C39 C38 C37 -0.2(7) . . . . ? C7 C8 C9 C10 1.3(7) . . . . ? C5 C10 C9 C8 1.9(7) . . . . ? C11 C10 C9 C8 -174.4(4) . . . . ? C31 C30 C35 C34 2.8(8) . . . . ? C29 C30 C35 C34 178.5(5) . . . . ? C24 C25 C23 C19 60.8(4) . . . . ? C2 C25 C23 C19 -60.3(4) . . . . ? C20 C19 C23 C25 -61.6(4) . . . . ? C18 C19 C23 C25 58.5(5) . . . . ? C35 C30 C31 C32 -2.1(7) . . . . ? C29 C30 C31 C32 -177.5(4) . . . . ? C33 C32 C31 C30 1.0(8) . . . . ? C9 C8 C7 C6 -1.5(7) . . . . ? C5 C6 C7 C8 -1.6(7) . . . . ? C14 C6 C7 C8 173.5(4) . . . . ? C30 C35 C34 C33 -2.3(9) . . . . ? C31 C32 C33 C34 -0.4(9) . . . . ? C35 C34 C33 C32 1.1(10) . . . . ? _diffrn_measured_fraction_theta_max 0.983 _diffrn_reflns_theta_full 26.00 _diffrn_measured_fraction_theta_full 0.983 _refine_diff_density_max 2.233 _refine_diff_density_min -1.140 _refine_diff_density_rms 0.146 # SQUEEZE RESULTS # Note: Data are Listed for all Voids in the P1 Unit Cell # i.e. Centre of Gravity, Solvent Accessible Volume, # Recovered number of Electrons in the Void and # Details about the Squeezed Material loop_ _platon_squeeze_void_nr _platon_squeeze_void_average_x _platon_squeeze_void_average_y _platon_squeeze_void_average_z _platon_squeeze_void_volume _platon_squeeze_void_count_electrons _platon_squeeze_void_content 1 -0.004 0.000 0.500 242 44 ' ' _platon_squeeze_void_probe_radius 1.20 _platon_squeeze_details ? data_16_[AdCAACAuCO]SbF6 _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'C28 H39 Au N O, F6 Sb' _chemical_formula_sum 'C28 H39 Au F6 N O Sb' _chemical_formula_weight 838.32 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' 'O' 'O' 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'F' 'F' 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'Sb' 'Sb' -0.5866 1.5461 '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' _space_group_crystal_system triclinic _space_group_IT_number 2 _space_group_name_H-M_alt 'P -1' _space_group_name_Hall '-P 1' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 11.1720(3) _cell_length_b 11.9847(3) _cell_length_c 12.2945(3) _cell_angle_alpha 84.392(2) _cell_angle_beta 66.244(3) _cell_angle_gamma 77.726(2) _cell_volume 1472.10(6) _cell_formula_units_Z 2 _cell_measurement_temperature 140(2) _cell_measurement_reflns_used 9444 _cell_measurement_theta_min 3.2002 _cell_measurement_theta_max 32.5955 _exptl_crystal_description 'block' _exptl_crystal_colour 'colorless' _exptl_crystal_size_max 0.59 _exptl_crystal_size_mid 0.45 _exptl_crystal_size_min 0.34 _exptl_crystal_density_meas 'not measured' _exptl_crystal_density_diffrn 1.891 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 812 _exptl_absorpt_coefficient_mu 5.954 _exptl_absorpt_correction_type 'multi-scan' _exptl_absorpt_correction_T_min 0.1270 _exptl_absorpt_correction_T_max 0.2367 _exptl_absorpt_process_details ; CrysAlisPro RED, Oxford Diffraction Ltd., Version 1.171.33.66 Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm. ; _exptl_special_details ; ? ; _diffrn_ambient_temperature 140(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type 'Mo-K\a' _diffrn_radiation_source 'Enhance (Mo) X-ray Source' _diffrn_radiation_monochromator 'graphite' _diffrn_measurement_device_type 'Oxford Diffraction Xcalibur 3/Sapphire3 CCD' _diffrn_measurement_method 'Thin slice \w scans' _diffrn_detector_area_resol_mean 16.0050 _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 24789 _diffrn_reflns_av_R_equivalents 0.0561 _diffrn_reflns_av_sigmaI/netI 0.0503 _diffrn_reflns_limit_h_min -14 _diffrn_reflns_limit_h_max 14 _diffrn_reflns_limit_k_min -15 _diffrn_reflns_limit_k_max 15 _diffrn_reflns_limit_l_min -16 _diffrn_reflns_limit_l_max 16 _diffrn_reflns_theta_min 3.21 _diffrn_reflns_theta_max 28.00 _reflns_number_total 7093 _reflns_number_gt 6399 _reflns_threshold_expression I>2sigma(I) _computing_data_collection ; CrysAlisPro, Agilent Technologies, Version 1.171.36.21 (release 14-08-2012 CrysAlis171 .NET) (compiled Sep 14 2012,17:21:16) ; _computing_cell_refinement ; CrysAlisPro, Agilent Technologies, Version 1.171.36.21 (release 14-08-2012 CrysAlis171 .NET) (compiled Sep 14 2012,17:21:16) ; _computing_data_reduction ; CrysAlisPro, Agilent Technologies, Version 1.171.36.21 (release 14-08-2012 CrysAlis171 .NET) (compiled Sep 14 2012,17:21:16) ; _computing_structure_solution 'SHELXS-97 (Sheldrick, 2008)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 2008)' _computing_molecular_graphics 'ORTEP (Johnson, 1976 and Farrugia, 1997)' _computing_publication_material 'SHELXL-97 (Sheldrick, 2008) and WINGX (Farrugia, 1999)' _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^)+(0.0399P)^2^+0.5660P] 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 7093 _refine_ls_number_parameters 349 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0400 _refine_ls_R_factor_gt 0.0348 _refine_ls_wR_factor_ref 0.0888 _refine_ls_wR_factor_gt 0.0849 _refine_ls_goodness_of_fit_ref 1.124 _refine_ls_restrained_S_all 1.124 _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 0.719151(15) 0.139080(14) 0.814314(13) 0.01895(6) Uani 1 1 d . . . Sb1 Sb 0.26525(3) 0.20417(3) 0.97319(3) 0.03009(9) Uani 1 1 d . . . F3 F 0.3822(3) 0.0710(3) 0.9837(3) 0.0435(8) Uani 1 1 d . . . F6 F 0.4060(3) 0.2823(3) 0.9087(4) 0.0605(11) Uani 1 1 d . . . F4 F 0.2478(5) 0.2450(4) 1.1236(3) 0.0747(13) Uani 1 1 d . . . F1 F 0.1481(4) 0.3380(3) 0.9660(5) 0.0851(17) Uani 1 1 d . . . F2 F 0.2824(10) 0.1607(5) 0.8307(6) 0.170(4) Uani 1 1 d . . . F5 F 0.1255(4) 0.1251(4) 1.0508(7) 0.125(3) Uani 1 1 d . . . N1 N 0.8515(3) 0.3338(3) 0.7398(3) 0.0173(7) Uani 1 1 d . . . C1 C 0.7834(4) 0.2800(4) 0.8327(4) 0.0154(8) Uani 1 1 d . . . O1 O 0.6096(4) -0.0524(3) 0.7589(3) 0.0388(9) Uani 1 1 d . . . C2 C 0.7563(4) 0.3400(4) 0.9459(4) 0.0162(8) Uani 1 1 d . . . C5 C 0.8995(4) 0.2903(4) 0.6192(4) 0.0192(9) Uani 1 1 d . . . C17 C 0.6111(4) 0.3490(4) 1.0394(4) 0.0184(8) Uani 1 1 d . . . H17A H 0.5490 0.3878 1.0036 0.022 Uiso 1 1 calc R . . C23 C 0.8336(5) 0.3438(4) 1.1125(4) 0.0238(10) Uani 1 1 d . . . H23A H 0.8932 0.3045 1.1496 0.029 Uiso 1 1 calc R . . H23B H 0.8566 0.4180 1.0845 0.029 Uiso 1 1 calc R . . C10 C 1.0228(4) 0.2166(4) 0.5732(4) 0.0208(9) Uani 1 1 d . . . C25 C 0.8507(4) 0.2736(4) 1.0060(4) 0.0189(9) Uani 1 1 d . . . H25A H 0.9433 0.2635 0.9484 0.023 Uiso 1 1 calc R . . C22 C 0.5755(4) 0.2328(4) 1.0905(4) 0.0199(9) Uani 1 1 d . . . H22A H 0.5811 0.1866 1.0275 0.024 Uiso 1 1 calc R . . H22B H 0.4848 0.2438 1.1496 0.024 Uiso 1 1 calc R . . C3 C 0.7863(4) 0.4591(4) 0.8962(4) 0.0197(9) Uani 1 1 d . . . H3A H 0.7043 0.5118 0.9044 0.024 Uiso 1 1 calc R . . H3B H 0.8281 0.4888 0.9398 0.024 Uiso 1 1 calc R . . C28 C 0.6493(5) 0.0128(4) 0.7853(4) 0.0237(10) Uani 1 1 d . . . C24 C 0.8152(4) 0.1565(4) 1.0541(4) 0.0205(9) Uani 1 1 d . . . H24A H 0.8241 0.1112 0.9891 0.025 Uiso 1 1 calc R . . H24B H 0.8767 0.1165 1.0888 0.025 Uiso 1 1 calc R . . C18 C 0.5954(4) 0.4196(4) 1.1442(4) 0.0238(10) Uani 1 1 d . . . H18A H 0.6156 0.4945 1.1156 0.029 Uiso 1 1 calc R . . H18B H 0.5040 0.4297 1.2019 0.029 Uiso 1 1 calc R . . C27 C 0.8432(5) 0.5418(4) 0.6876(4) 0.0265(10) Uani 1 1 d . . . H27A H 0.8936 0.5228 0.6054 0.040 Uiso 1 1 calc R . . H27B H 0.8629 0.6110 0.7037 0.040 Uiso 1 1 calc R . . H27C H 0.7498 0.5522 0.7047 0.040 Uiso 1 1 calc R . . C4 C 0.8800(4) 0.4461(4) 0.7647(4) 0.0205(9) Uani 1 1 d . . . C21 C 0.6722(4) 0.1699(4) 1.1482(4) 0.0197(9) Uani 1 1 d . . . H21A H 0.6511 0.0946 1.1780 0.024 Uiso 1 1 calc R . . C6 C 0.8166(4) 0.3213(4) 0.5553(4) 0.0204(9) Uani 1 1 d . . . C20 C 0.6557(5) 0.2419(4) 1.2509(4) 0.0264(10) Uani 1 1 d . . . H20A H 0.7144 0.2038 1.2892 0.032 Uiso 1 1 calc R . . H20B H 0.5647 0.2509 1.3093 0.032 Uiso 1 1 calc R . . C9 C 1.0659(5) 0.1779(4) 0.4577(4) 0.0261(10) Uani 1 1 d . . . H9A H 1.1476 0.1287 0.4249 0.031 Uiso 1 1 calc R . . C19 C 0.6893(5) 0.3591(4) 1.2036(4) 0.0247(10) Uani 1 1 d . . . H19A H 0.6788 0.4052 1.2696 0.030 Uiso 1 1 calc R . . C14 C 0.6737(4) 0.3891(4) 0.6069(4) 0.0239(10) Uani 1 1 d . . . H14A H 0.6542 0.4111 0.6878 0.029 Uiso 1 1 calc R . . C26 C 1.0268(5) 0.4352(5) 0.7436(4) 0.0296(11) Uani 1 1 d . . . H26A H 1.0816 0.4167 0.6620 0.044 Uiso 1 1 calc R . . H26B H 1.0497 0.3757 0.7941 0.044 Uiso 1 1 calc R . . H26C H 1.0412 0.5062 0.7616 0.044 Uiso 1 1 calc R . . C7 C 0.8664(5) 0.2810(4) 0.4404(4) 0.0250(10) Uani 1 1 d . . . H7A H 0.8152 0.3017 0.3953 0.030 Uiso 1 1 calc R . . C11 C 1.1069(5) 0.1700(4) 0.6441(4) 0.0277(10) Uani 1 1 d . . . H11A H 1.0704 0.2137 0.7175 0.033 Uiso 1 1 calc R . . C8 C 0.9895(5) 0.2111(5) 0.3912(4) 0.0287(11) Uani 1 1 d . . . H8A H 1.0212 0.1863 0.3135 0.034 Uiso 1 1 calc R . . C16 C 0.6555(5) 0.4984(5) 0.5346(4) 0.0301(11) Uani 1 1 d . . . H16A H 0.7170 0.5448 0.5318 0.045 Uiso 1 1 calc R . . H16B H 0.5660 0.5401 0.5714 0.045 Uiso 1 1 calc R . . H16C H 0.6722 0.4787 0.4552 0.045 Uiso 1 1 calc R . . C15 C 0.5753(5) 0.3150(5) 0.6138(5) 0.0341(12) Uani 1 1 d . . . H15A H 0.5886 0.2463 0.6581 0.051 Uiso 1 1 calc R . . H15B H 0.5895 0.2958 0.5349 0.051 Uiso 1 1 calc R . . H15C H 0.4860 0.3563 0.6526 0.051 Uiso 1 1 calc R . . C12 C 1.2534(5) 0.1829(5) 0.5763(5) 0.0372(13) Uani 1 1 d . . . H12A H 1.2573 0.2621 0.5583 0.056 Uiso 1 1 calc R . . H12B H 1.2912 0.1408 0.5038 0.056 Uiso 1 1 calc R . . H12C H 1.3027 0.1538 0.6247 0.056 Uiso 1 1 calc R . . C13 C 1.1002(6) 0.0444(5) 0.6781(5) 0.0378(13) Uani 1 1 d . . . H13A H 1.0089 0.0367 0.7198 0.057 Uiso 1 1 calc R . . H13B H 1.1480 0.0184 0.7284 0.057 Uiso 1 1 calc R . . H13C H 1.1396 -0.0006 0.6075 0.057 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 0.02361(10) 0.01994(10) 0.01526(9) -0.00030(7) -0.00703(7) -0.00935(7) Sb1 0.02877(17) 0.02171(17) 0.0482(2) -0.00231(15) -0.02439(16) -0.00270(13) F3 0.0416(18) 0.0335(18) 0.050(2) 0.0027(16) -0.0188(15) 0.0053(15) F6 0.0383(19) 0.044(2) 0.081(3) 0.022(2) -0.0076(18) -0.0130(17) F4 0.097(3) 0.070(3) 0.039(2) -0.017(2) -0.009(2) -0.005(3) F1 0.068(3) 0.0268(19) 0.197(5) -0.002(3) -0.094(3) 0.0013(18) F2 0.400(12) 0.063(4) 0.129(5) -0.022(3) -0.208(7) 0.008(5) F5 0.043(2) 0.042(3) 0.294(9) 0.023(4) -0.067(4) -0.023(2) N1 0.0195(16) 0.0202(19) 0.0137(16) 0.0006(15) -0.0068(14) -0.0069(15) C1 0.0160(18) 0.018(2) 0.0159(19) 0.0043(17) -0.0098(15) -0.0066(16) O1 0.042(2) 0.040(2) 0.036(2) -0.0098(18) -0.0084(17) -0.0217(18) C2 0.0175(18) 0.019(2) 0.0150(19) 0.0006(17) -0.0084(16) -0.0054(16) C5 0.023(2) 0.022(2) 0.0113(18) -0.0002(17) -0.0021(16) -0.0105(18) C17 0.0183(19) 0.022(2) 0.0147(19) -0.0005(17) -0.0069(16) -0.0032(17) C23 0.032(2) 0.027(2) 0.024(2) -0.001(2) -0.0201(19) -0.009(2) C10 0.022(2) 0.021(2) 0.018(2) 0.0014(18) -0.0043(17) -0.0079(18) C25 0.0175(19) 0.026(2) 0.0168(19) -0.0009(18) -0.0098(16) -0.0050(17) C22 0.0191(19) 0.024(2) 0.0152(19) 0.0008(18) -0.0045(16) -0.0073(18) C3 0.025(2) 0.019(2) 0.0147(19) -0.0007(17) -0.0071(17) -0.0065(17) C28 0.029(2) 0.021(2) 0.021(2) 0.0026(19) -0.0061(19) -0.0148(19) C24 0.023(2) 0.023(2) 0.019(2) -0.0013(18) -0.0129(17) -0.0018(18) C18 0.027(2) 0.025(2) 0.018(2) -0.0048(19) -0.0073(18) -0.0020(19) C27 0.040(3) 0.019(2) 0.021(2) 0.0003(19) -0.008(2) -0.013(2) C4 0.027(2) 0.018(2) 0.019(2) 0.0003(18) -0.0089(17) -0.0101(18) C21 0.024(2) 0.018(2) 0.018(2) 0.0080(17) -0.0092(17) -0.0076(17) C6 0.024(2) 0.021(2) 0.017(2) 0.0031(18) -0.0065(17) -0.0085(18) C20 0.032(2) 0.033(3) 0.016(2) 0.002(2) -0.0114(18) -0.007(2) C9 0.028(2) 0.026(2) 0.021(2) -0.004(2) -0.0050(18) -0.004(2) C19 0.038(3) 0.027(2) 0.0136(19) 0.0004(19) -0.0139(19) -0.008(2) C14 0.026(2) 0.030(3) 0.015(2) 0.0013(19) -0.0085(17) -0.004(2) C26 0.027(2) 0.035(3) 0.029(2) -0.002(2) -0.007(2) -0.015(2) C7 0.030(2) 0.031(3) 0.019(2) 0.000(2) -0.0122(19) -0.010(2) C11 0.026(2) 0.029(3) 0.026(2) 0.001(2) -0.0088(19) -0.002(2) C8 0.038(3) 0.030(3) 0.016(2) -0.0035(19) -0.0047(19) -0.012(2) C16 0.036(3) 0.033(3) 0.019(2) 0.004(2) -0.014(2) 0.002(2) C15 0.032(3) 0.046(3) 0.028(3) 0.011(2) -0.016(2) -0.013(2) C12 0.025(2) 0.048(4) 0.039(3) 0.006(3) -0.014(2) -0.008(2) C13 0.039(3) 0.030(3) 0.042(3) 0.002(3) -0.017(2) -0.001(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 C28 1.964(5) . ? Au1 C1 2.035(4) . ? Sb1 F2 1.801(4) . ? Sb1 F6 1.858(3) . ? Sb1 F1 1.862(3) . ? Sb1 F3 1.866(3) . ? Sb1 F5 1.871(4) . ? Sb1 F4 1.882(4) . ? N1 C1 1.290(5) . ? N1 C5 1.466(5) . ? N1 C4 1.532(6) . ? C1 C2 1.519(6) . ? O1 C28 1.108(6) . ? C2 C3 1.547(6) . ? C2 C17 1.554(5) . ? C2 C25 1.564(6) . ? C5 C10 1.396(6) . ? C5 C6 1.414(6) . ? C17 C22 1.535(6) . ? C17 C18 1.540(6) . ? C17 H17A 0.9800 . ? C23 C19 1.533(7) . ? C23 C25 1.550(6) . ? C23 H23A 0.9700 . ? C23 H23B 0.9700 . ? C10 C9 1.395(6) . ? C10 C11 1.515(6) . ? C25 C24 1.537(6) . ? C25 H25A 0.9800 . ? C22 C21 1.551(6) . ? C22 H22A 0.9700 . ? C22 H22B 0.9700 . ? C3 C4 1.534(6) . ? C3 H3A 0.9700 . ? C3 H3B 0.9700 . ? C24 C21 1.535(6) . ? C24 H24A 0.9700 . ? C24 H24B 0.9700 . ? C18 C19 1.533(6) . ? C18 H18A 0.9700 . ? C18 H18B 0.9700 . ? C27 C4 1.510(6) . ? C27 H27A 0.9600 . ? C27 H27B 0.9600 . ? C27 H27C 0.9600 . ? C4 C26 1.532(6) . ? C21 C20 1.526(6) . ? C21 H21A 0.9800 . ? C6 C7 1.387(6) . ? C6 C14 1.531(6) . ? C20 C19 1.530(7) . ? C20 H20A 0.9700 . ? C20 H20B 0.9700 . ? C9 C8 1.381(7) . ? C9 H9A 0.9300 . ? C19 H19A 0.9800 . ? C14 C15 1.526(7) . ? C14 C16 1.534(7) . ? C14 H14A 0.9800 . ? C26 H26A 0.9600 . ? C26 H26B 0.9600 . ? C26 H26C 0.9600 . ? C7 C8 1.378(7) . ? C7 H7A 0.9300 . ? C11 C13 1.532(7) . ? C11 C12 1.542(7) . ? C11 H11A 0.9800 . ? C8 H8A 0.9300 . ? C16 H16A 0.9600 . ? C16 H16B 0.9600 . ? C16 H16C 0.9600 . ? C15 H15A 0.9600 . ? C15 H15B 0.9600 . ? C15 H15C 0.9600 . ? C12 H12A 0.9600 . ? C12 H12B 0.9600 . ? C12 H12C 0.9600 . ? C13 H13A 0.9600 . ? C13 H13B 0.9600 . ? C13 H13C 0.9600 . ? 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 C28 Au1 C1 173.97(17) . . ? F2 Sb1 F6 93.8(3) . . ? F2 Sb1 F1 91.3(3) . . ? F6 Sb1 F1 89.68(17) . . ? F2 Sb1 F3 90.0(2) . . ? F6 Sb1 F3 90.24(16) . . ? F1 Sb1 F3 178.7(2) . . ? F2 Sb1 F5 90.9(4) . . ? F6 Sb1 F5 174.9(3) . . ? F1 Sb1 F5 92.0(2) . . ? F3 Sb1 F5 88.00(18) . . ? F2 Sb1 F4 178.3(2) . . ? F6 Sb1 F4 87.1(2) . . ? F1 Sb1 F4 90.1(2) . . ? F3 Sb1 F4 88.57(18) . . ? F5 Sb1 F4 88.1(3) . . ? C1 N1 C5 122.6(4) . . ? C1 N1 C4 115.1(3) . . ? C5 N1 C4 122.3(3) . . ? N1 C1 C2 111.2(4) . . ? N1 C1 Au1 120.0(3) . . ? C2 C1 Au1 128.7(3) . . ? C1 C2 C3 101.0(3) . . ? C1 C2 C17 114.0(3) . . ? C3 C2 C17 111.2(3) . . ? C1 C2 C25 109.6(3) . . ? C3 C2 C25 113.9(3) . . ? C17 C2 C25 107.3(3) . . ? C10 C5 C6 122.3(4) . . ? C10 C5 N1 119.2(4) . . ? C6 C5 N1 118.5(4) . . ? C22 C17 C18 107.1(3) . . ? C22 C17 C2 113.3(3) . . ? C18 C17 C2 108.2(3) . . ? C22 C17 H17A 109.4 . . ? C18 C17 H17A 109.4 . . ? C2 C17 H17A 109.4 . . ? C19 C23 C25 110.0(3) . . ? C19 C23 H23A 109.7 . . ? C25 C23 H23A 109.7 . . ? C19 C23 H23B 109.7 . . ? C25 C23 H23B 109.7 . . ? H23A C23 H23B 108.2 . . ? C9 C10 C5 117.5(4) . . ? C9 C10 C11 118.4(4) . . ? C5 C10 C11 123.9(4) . . ? C24 C25 C23 107.9(3) . . ? C24 C25 C2 111.3(3) . . ? C23 C25 C2 108.7(3) . . ? C24 C25 H25A 109.6 . . ? C23 C25 H25A 109.6 . . ? C2 C25 H25A 109.6 . . ? C17 C22 C21 110.3(3) . . ? C17 C22 H22A 109.6 . . ? C21 C22 H22A 109.6 . . ? C17 C22 H22B 109.6 . . ? C21 C22 H22B 109.6 . . ? H22A C22 H22B 108.1 . . ? C4 C3 C2 107.9(3) . . ? C4 C3 H3A 110.1 . . ? C2 C3 H3A 110.1 . . ? C4 C3 H3B 110.1 . . ? C2 C3 H3B 110.1 . . ? H3A C3 H3B 108.4 . . ? O1 C28 Au1 172.9(4) . . ? C21 C24 C25 110.8(4) . . ? C21 C24 H24A 109.5 . . ? C25 C24 H24A 109.5 . . ? C21 C24 H24B 109.5 . . ? C25 C24 H24B 109.5 . . ? H24A C24 H24B 108.1 . . ? C19 C18 C17 110.4(4) . . ? C19 C18 H18A 109.6 . . ? C17 C18 H18A 109.6 . . ? C19 C18 H18B 109.6 . . ? C17 C18 H18B 109.6 . . ? H18A C18 H18B 108.1 . . ? C4 C27 H27A 109.5 . . ? C4 C27 H27B 109.5 . . ? H27A C27 H27B 109.5 . . ? C4 C27 H27C 109.5 . . ? H27A C27 H27C 109.5 . . ? H27B C27 H27C 109.5 . . ? C27 C4 N1 110.7(3) . . ? C27 C4 C26 109.4(4) . . ? N1 C4 C26 111.4(4) . . ? C27 C4 C3 112.7(4) . . ? N1 C4 C3 99.2(3) . . ? C26 C4 C3 113.1(4) . . ? C20 C21 C24 110.3(4) . . ? C20 C21 C22 108.2(4) . . ? C24 C21 C22 108.6(3) . . ? C20 C21 H21A 109.9 . . ? C24 C21 H21A 109.9 . . ? C22 C21 H21A 109.9 . . ? C7 C6 C5 117.1(4) . . ? C7 C6 C14 118.3(4) . . ? C5 C6 C14 124.5(4) . . ? C21 C20 C19 109.6(4) . . ? C21 C20 H20A 109.8 . . ? C19 C20 H20A 109.8 . . ? C21 C20 H20B 109.8 . . ? C19 C20 H20B 109.8 . . ? H20A C20 H20B 108.2 . . ? C8 C9 C10 121.3(4) . . ? C8 C9 H9A 119.3 . . ? C10 C9 H9A 119.3 . . ? C20 C19 C23 109.3(4) . . ? C20 C19 C18 109.6(4) . . ? C23 C19 C18 109.5(4) . . ? C20 C19 H19A 109.5 . . ? C23 C19 H19A 109.5 . . ? C18 C19 H19A 109.5 . . ? C15 C14 C6 110.4(4) . . ? C15 C14 C16 110.2(4) . . ? C6 C14 C16 111.9(4) . . ? C15 C14 H14A 108.1 . . ? C6 C14 H14A 108.1 . . ? C16 C14 H14A 108.1 . . ? C4 C26 H26A 109.5 . . ? C4 C26 H26B 109.5 . . ? H26A C26 H26B 109.5 . . ? C4 C26 H26C 109.5 . . ? H26A C26 H26C 109.5 . . ? H26B C26 H26C 109.5 . . ? C8 C7 C6 121.9(4) . . ? C8 C7 H7A 119.1 . . ? C6 C7 H7A 119.1 . . ? C10 C11 C13 110.8(4) . . ? C10 C11 C12 112.1(4) . . ? C13 C11 C12 109.8(4) . . ? C10 C11 H11A 108.0 . . ? C13 C11 H11A 108.0 . . ? C12 C11 H11A 108.0 . . ? C7 C8 C9 119.8(4) . . ? C7 C8 H8A 120.1 . . ? C9 C8 H8A 120.1 . . ? 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 . . ? 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 . . ? C11 C12 H12A 109.5 . . ? C11 C12 H12B 109.5 . . ? H12A C12 H12B 109.5 . . ? C11 C12 H12C 109.5 . . ? H12A C12 H12C 109.5 . . ? H12B C12 H12C 109.5 . . ? C11 C13 H13A 109.5 . . ? C11 C13 H13B 109.5 . . ? H13A C13 H13B 109.5 . . ? C11 C13 H13C 109.5 . . ? H13A C13 H13C 109.5 . . ? H13B C13 H13C 109.5 . . ? 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 C5 N1 C1 C2 175.6(3) . . . . ? C4 N1 C1 C2 -3.7(5) . . . . ? C5 N1 C1 Au1 -7.6(5) . . . . ? C4 N1 C1 Au1 173.1(3) . . . . ? C28 Au1 C1 N1 -51.6(17) . . . . ? C28 Au1 C1 C2 124.6(15) . . . . ? N1 C1 C2 C3 16.8(4) . . . . ? Au1 C1 C2 C3 -159.7(3) . . . . ? N1 C1 C2 C17 136.1(4) . . . . ? Au1 C1 C2 C17 -40.5(5) . . . . ? N1 C1 C2 C25 -103.7(4) . . . . ? Au1 C1 C2 C25 79.8(4) . . . . ? C1 N1 C5 C10 -88.0(5) . . . . ? C4 N1 C5 C10 91.2(5) . . . . ? C1 N1 C5 C6 89.7(5) . . . . ? C4 N1 C5 C6 -91.1(5) . . . . ? C1 C2 C17 C22 65.9(4) . . . . ? C3 C2 C17 C22 179.3(3) . . . . ? C25 C2 C17 C22 -55.6(4) . . . . ? C1 C2 C17 C18 -175.5(4) . . . . ? C3 C2 C17 C18 -62.2(4) . . . . ? C25 C2 C17 C18 62.9(4) . . . . ? C6 C5 C10 C9 3.0(7) . . . . ? N1 C5 C10 C9 -179.4(4) . . . . ? C6 C5 C10 C11 -172.3(4) . . . . ? N1 C5 C10 C11 5.3(7) . . . . ? C19 C23 C25 C24 -60.1(4) . . . . ? C19 C23 C25 C2 60.7(5) . . . . ? C1 C2 C25 C24 -68.1(4) . . . . ? C3 C2 C25 C24 179.7(3) . . . . ? C17 C2 C25 C24 56.2(4) . . . . ? C1 C2 C25 C23 173.2(3) . . . . ? C3 C2 C25 C23 61.0(4) . . . . ? C17 C2 C25 C23 -62.5(4) . . . . ? C18 C17 C22 C21 -61.3(4) . . . . ? C2 C17 C22 C21 57.9(4) . . . . ? C1 C2 C3 C4 -23.4(4) . . . . ? C17 C2 C3 C4 -144.7(3) . . . . ? C25 C2 C3 C4 93.9(4) . . . . ? C1 Au1 C28 O1 20(5) . . . . ? C23 C25 C24 C21 58.5(4) . . . . ? C2 C25 C24 C21 -60.7(4) . . . . ? C22 C17 C18 C19 60.2(5) . . . . ? C2 C17 C18 C19 -62.2(5) . . . . ? C1 N1 C4 C27 -129.8(4) . . . . ? C5 N1 C4 C27 50.9(5) . . . . ? C1 N1 C4 C26 108.2(4) . . . . ? C5 N1 C4 C26 -71.1(5) . . . . ? C1 N1 C4 C3 -11.2(5) . . . . ? C5 N1 C4 C3 169.5(4) . . . . ? C2 C3 C4 C27 138.2(4) . . . . ? C2 C3 C4 N1 21.1(4) . . . . ? C2 C3 C4 C26 -97.1(4) . . . . ? C25 C24 C21 C20 -58.7(4) . . . . ? C25 C24 C21 C22 59.8(4) . . . . ? C17 C22 C21 C20 62.1(4) . . . . ? C17 C22 C21 C24 -57.6(4) . . . . ? C10 C5 C6 C7 -3.9(7) . . . . ? N1 C5 C6 C7 178.5(4) . . . . ? C10 C5 C6 C14 171.9(4) . . . . ? N1 C5 C6 C14 -5.7(7) . . . . ? C24 C21 C20 C19 58.5(5) . . . . ? C22 C21 C20 C19 -60.2(5) . . . . ? C5 C10 C9 C8 0.0(7) . . . . ? C11 C10 C9 C8 175.6(5) . . . . ? C21 C20 C19 C23 -60.0(5) . . . . ? C21 C20 C19 C18 60.0(5) . . . . ? C25 C23 C19 C20 61.6(5) . . . . ? C25 C23 C19 C18 -58.5(5) . . . . ? C17 C18 C19 C20 -60.3(5) . . . . ? C17 C18 C19 C23 59.5(5) . . . . ? C7 C6 C14 C15 62.0(5) . . . . ? C5 C6 C14 C15 -113.8(5) . . . . ? C7 C6 C14 C16 -61.2(6) . . . . ? C5 C6 C14 C16 123.1(5) . . . . ? C5 C6 C7 C8 1.8(7) . . . . ? C14 C6 C7 C8 -174.3(5) . . . . ? C9 C10 C11 C13 -70.1(5) . . . . ? C5 C10 C11 C13 105.2(5) . . . . ? C9 C10 C11 C12 52.9(6) . . . . ? C5 C10 C11 C12 -131.8(5) . . . . ? C6 C7 C8 C9 1.1(8) . . . . ? C10 C9 C8 C7 -2.1(8) . . . . ? _diffrn_measured_fraction_theta_max 0.999 _diffrn_reflns_theta_full 28.00 _diffrn_measured_fraction_theta_full 0.999 _refine_diff_density_max 2.406 _refine_diff_density_min -2.401 _refine_diff_density_rms 0.163 data_17_[AdCAACAuCNtBu]SbF6' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'C32 H48 Au N2, C6 H4 F2, F6 Sb' _chemical_formula_sum 'C38 H52 Au F8 N2 Sb' _chemical_formula_weight 1007.53 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' 'Au' 'Au' -2.0133 8.8022 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'F' 'F' 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'N' 'N' 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'Sb' 'Sb' -0.5866 1.5461 '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' _space_group_crystal_system triclinic _space_group_IT_number 2 _space_group_name_H-M_alt 'P -1' _space_group_name_Hall '-P 1' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 11.1563(3) _cell_length_b 12.7846(3) _cell_length_c 15.3216(4) _cell_angle_alpha 72.192(2) _cell_angle_beta 81.332(2) _cell_angle_gamma 69.265(2) _cell_volume 1943.62(9) _cell_formula_units_Z 2 _cell_measurement_temperature 140(2) _cell_measurement_reflns_used 18617 _cell_measurement_theta_min 2.8679 _cell_measurement_theta_max 32.5588 _exptl_crystal_description 'block' _exptl_crystal_colour 'colorless' _exptl_crystal_size_max 0.49 _exptl_crystal_size_mid 0.44 _exptl_crystal_size_min 0.31 _exptl_crystal_density_meas 'not measured' _exptl_crystal_density_diffrn 1.722 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 992 _exptl_absorpt_coefficient_mu 4.532 _exptl_absorpt_correction_type 'multi-scan' _exptl_absorpt_correction_T_min 0.2149 _exptl_absorpt_correction_T_max 0.3340 _exptl_absorpt_process_details ; CrysAlisPro RED, Oxford Diffraction Ltd., Version 1.171.33.66 Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm. ; _exptl_special_details ; ? ; _diffrn_ambient_temperature 140(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type 'Mo-K\a' _diffrn_radiation_source 'Enhance (Mo) X-ray Source' _diffrn_radiation_monochromator 'graphite' _diffrn_measurement_device_type 'Oxford Diffraction Xcalibur 3/Sapphire3 CCD' _diffrn_measurement_method 'Thin slice \w scans' _diffrn_detector_area_resol_mean 16.0050 _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 33862 _diffrn_reflns_av_R_equivalents 0.0350 _diffrn_reflns_av_sigmaI/netI 0.0334 _diffrn_reflns_limit_h_min -14 _diffrn_reflns_limit_h_max 14 _diffrn_reflns_limit_k_min -16 _diffrn_reflns_limit_k_max 16 _diffrn_reflns_limit_l_min -20 _diffrn_reflns_limit_l_max 20 _diffrn_reflns_theta_min 2.87 _diffrn_reflns_theta_max 28.00 _reflns_number_total 9356 _reflns_number_gt 8669 _reflns_threshold_expression I>2sigma(I) _computing_data_collection ; CrysAlisPro, Agilent Technologies, Version 1.171.36.21 (release 14-08-2012 CrysAlis171 .NET) (compiled Sep 14 2012,17:21:16) ; _computing_cell_refinement ; CrysAlisPro, Agilent Technologies, Version 1.171.36.21 (release 14-08-2012 CrysAlis171 .NET) (compiled Sep 14 2012,17:21:16) ; _computing_data_reduction ; CrysAlisPro, Agilent Technologies, Version 1.171.36.21 (release 14-08-2012 CrysAlis171 .NET) (compiled Sep 14 2012,17:21:16) ; _computing_structure_solution 'SHELXS-97 (Sheldrick, 2008)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 2008)' _computing_molecular_graphics 'ORTEP (Johnson, 1976 and Farrugia, 1997)' _computing_publication_material 'SHELXL-97 (Sheldrick, 2008) and WINGX (Farrugia, 1999)' _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^)+(0.0160P)^2^+0.7500P] 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 9356 _refine_ls_number_parameters 460 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0241 _refine_ls_R_factor_gt 0.0208 _refine_ls_wR_factor_ref 0.0451 _refine_ls_wR_factor_gt 0.0437 _refine_ls_goodness_of_fit_ref 1.025 _refine_ls_restrained_S_all 1.025 _refine_ls_shift/su_max 0.004 _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 0.135484(8) 0.729297(7) 0.784555(6) 0.01531(3) Uani 1 1 d . . . N2 N -0.02749(19) 0.68371(17) 0.96823(14) 0.0196(4) Uani 1 1 d . . . N1 N 0.30071(18) 0.70710(16) 0.61828(13) 0.0137(4) Uani 1 1 d . . . C12 C 0.6467(2) 0.5183(2) 0.7395(2) 0.0296(6) Uani 1 1 d . . . H12A H 0.6667 0.5275 0.6750 0.044 Uiso 1 1 calc R . . H12B H 0.6756 0.4372 0.7717 0.044 Uiso 1 1 calc R . . H12C H 0.6888 0.5585 0.7614 0.044 Uiso 1 1 calc R . . C2 C 0.2309(2) 0.90254(19) 0.61381(16) 0.0140(4) Uani 1 1 d . . . C27 C 0.3409(3) 0.7210(2) 0.44815(17) 0.0233(5) Uani 1 1 d . . . H27A H 0.3823 0.6385 0.4600 0.035 Uiso 1 1 calc R . . H27B H 0.3770 0.7598 0.3921 0.035 Uiso 1 1 calc R . . H27C H 0.2507 0.7395 0.4425 0.035 Uiso 1 1 calc R . . C9 C 0.4536(2) 0.3968(2) 0.74375(18) 0.0210(5) Uani 1 1 d . . . H9A H 0.5191 0.3513 0.7839 0.025 Uiso 1 1 calc R . . C6 C 0.2525(2) 0.53049(19) 0.62601(16) 0.0163(5) Uani 1 1 d . . . C25 C 0.3191(2) 0.9371(2) 0.66333(17) 0.0174(5) Uani 1 1 d . . . H25A H 0.4041 0.8774 0.6699 0.021 Uiso 1 1 calc R . . C23 C 0.3324(2) 1.0548(2) 0.60494(18) 0.0217(5) Uani 1 1 d . . . H23A H 0.3882 1.0761 0.6341 0.026 Uiso 1 1 calc R . . H23B H 0.3704 1.0483 0.5448 0.026 Uiso 1 1 calc R . . C17 C 0.0968(2) 0.99763(19) 0.60997(16) 0.0156(5) Uani 1 1 d . . . H17A H 0.0379 0.9776 0.5816 0.019 Uiso 1 1 calc R . . C14 C 0.1341(2) 0.5998(2) 0.57065(17) 0.0181(5) Uani 1 1 d . . . H14A H 0.1306 0.6812 0.5499 0.022 Uiso 1 1 calc R . . C20 C 0.1443(3) 1.1618(2) 0.69018(18) 0.0240(6) Uani 1 1 d . . . H20A H 0.0613 1.2225 0.6849 0.029 Uiso 1 1 calc R . . H20B H 0.2010 1.1834 0.7183 0.029 Uiso 1 1 calc R . . C3 C 0.2846(2) 0.8895(2) 0.51769(16) 0.0191(5) Uani 1 1 d . . . H3A H 0.2149 0.9150 0.4770 0.023 Uiso 1 1 calc R . . H3B H 0.3396 0.9368 0.4921 0.023 Uiso 1 1 calc R . . C15 C 0.0132(2) 0.5935(2) 0.63129(18) 0.0243(5) Uani 1 1 d . . . H15A H 0.0135 0.6172 0.6849 0.036 Uiso 1 1 calc R . . H15B H 0.0116 0.5152 0.6494 0.036 Uiso 1 1 calc R . . H15C H -0.0614 0.6442 0.5976 0.036 Uiso 1 1 calc R . . C10 C 0.4272(2) 0.5169(2) 0.71487(17) 0.0169(5) Uani 1 1 d . . . C28 C 0.0343(2) 0.6941(2) 0.90153(17) 0.0199(5) Uani 1 1 d . . . C4 C 0.3612(2) 0.7611(2) 0.52729(16) 0.0169(5) Uani 1 1 d . . . C22 C 0.0391(2) 1.0145(2) 0.70389(17) 0.0188(5) Uani 1 1 d . . . H22A H 0.0254 0.9434 0.7425 0.023 Uiso 1 1 calc R . . H22B H -0.0433 1.0759 0.6965 0.023 Uiso 1 1 calc R . . C8 C 0.3853(2) 0.3435(2) 0.71435(18) 0.0221(5) Uani 1 1 d . . . H8A H 0.4070 0.2629 0.7329 0.027 Uiso 1 1 calc R . . C18 C 0.1108(2) 1.1144(2) 0.55004(17) 0.0208(5) Uani 1 1 d . . . H18A H 0.1462 1.1072 0.4895 0.025 Uiso 1 1 calc R . . H18B H 0.0272 1.1742 0.5432 0.025 Uiso 1 1 calc R . . C1 C 0.2299(2) 0.77983(19) 0.66433(16) 0.0136(4) Uani 1 1 d . . . C30 C -0.1683(3) 0.7986(2) 1.0644(2) 0.0337(7) Uani 1 1 d . . . H30A H -0.1010 0.8254 1.0714 0.051 Uiso 1 1 calc R . . H30B H -0.2255 0.7977 1.1180 0.051 Uiso 1 1 calc R . . H30C H -0.2150 0.8499 1.0114 0.051 Uiso 1 1 calc R . . C29 C -0.1101(2) 0.6759(2) 1.05243(17) 0.0241(5) Uani 1 1 d . . . C7 C 0.2849(2) 0.4097(2) 0.65748(17) 0.0197(5) Uani 1 1 d . . . H7A H 0.2378 0.3731 0.6397 0.024 Uiso 1 1 calc R . . C5 C 0.3283(2) 0.58151(19) 0.65372(16) 0.0150(5) Uani 1 1 d . . . C21 C 0.1298(2) 1.0462(2) 0.74995(18) 0.0206(5) Uani 1 1 d . . . H21A H 0.0942 1.0536 0.8111 0.025 Uiso 1 1 calc R . . C19 C 0.1996(2) 1.1488(2) 0.59505(18) 0.0224(5) Uani 1 1 d . . . H19A H 0.2083 1.2229 0.5566 0.027 Uiso 1 1 calc R . . C24 C 0.2616(2) 0.9508(2) 0.75779(17) 0.0187(5) Uani 1 1 d . . . H24A H 0.3190 0.9705 0.7869 0.022 Uiso 1 1 calc R . . H24B H 0.2527 0.8777 0.7960 0.022 Uiso 1 1 calc R . . C13 C 0.4677(3) 0.5500(2) 0.85908(19) 0.0294(6) Uani 1 1 d . . . H13A H 0.3771 0.5851 0.8690 0.044 Uiso 1 1 calc R . . H13B H 0.5132 0.5847 0.8840 0.044 Uiso 1 1 calc R . . H13C H 0.4921 0.4681 0.8889 0.044 Uiso 1 1 calc R . . C11 C 0.5009(2) 0.5690(2) 0.75615(18) 0.0208(5) Uani 1 1 d . . . H11A H 0.4744 0.6529 0.7270 0.025 Uiso 1 1 calc R . . C32 C -0.2121(3) 0.6293(2) 1.0387(2) 0.0306(6) Uani 1 1 d . . . H32A H -0.1713 0.5558 1.0251 0.046 Uiso 1 1 calc R . . H32B H -0.2634 0.6834 0.9887 0.046 Uiso 1 1 calc R . . H32C H -0.2658 0.6193 1.0937 0.046 Uiso 1 1 calc R . . C31 C -0.0251(3) 0.5932(3) 1.1310(2) 0.0381(7) Uani 1 1 d . . . H31A H 0.0153 0.5188 1.1189 0.057 Uiso 1 1 calc R . . H31B H -0.0766 0.5845 1.1872 0.057 Uiso 1 1 calc R . . H31C H 0.0394 0.6241 1.1364 0.057 Uiso 1 1 calc R . . C16 C 0.1374(3) 0.5595(2) 0.48565(18) 0.0261(6) Uani 1 1 d . . . H16A H 0.2140 0.5634 0.4486 0.039 Uiso 1 1 calc R . . H16B H 0.0637 0.6090 0.4507 0.039 Uiso 1 1 calc R . . H16C H 0.1367 0.4809 0.5044 0.039 Uiso 1 1 calc R . . C26 C 0.5050(2) 0.7297(2) 0.53548(18) 0.0237(5) Uani 1 1 d . . . H26A H 0.5193 0.7562 0.5840 0.036 Uiso 1 1 calc R . . H26B H 0.5416 0.7662 0.4787 0.036 Uiso 1 1 calc R . . H26C H 0.5446 0.6469 0.5489 0.036 Uiso 1 1 calc R . . F7 F 0.13271(17) 0.79112(18) 0.16387(16) 0.0573(6) Uani 1 1 d . . . F8 F 0.2263(2) 0.7157(2) 0.01535(16) 0.0656(6) Uani 1 1 d . . . C35 C 0.4034(3) 0.8954(2) 0.1002(2) 0.0355(7) Uani 1 1 d . . . H35A H 0.4439 0.9358 0.1201 0.043 Uiso 1 1 calc R . . C36 C 0.4523(3) 0.8564(2) 0.0233(2) 0.0345(7) Uani 1 1 d . . . H36A H 0.5255 0.8704 -0.0083 0.041 Uiso 1 1 calc R . . C37 C 0.3924(3) 0.7962(3) -0.0069(2) 0.0373(7) Uani 1 1 d . . . H37A H 0.4239 0.7709 -0.0592 0.045 Uiso 1 1 calc R . . C38 C 0.2867(3) 0.7751(3) 0.0416(2) 0.0359(7) Uani 1 1 d . . . C33 C 0.2383(3) 0.8142(2) 0.1177(2) 0.0336(7) Uani 1 1 d . . . C34 C 0.2950(3) 0.8749(2) 0.1479(2) 0.0353(7) Uani 1 1 d . . . H34A H 0.2613 0.9018 0.1993 0.042 Uiso 1 1 calc R . . Sb1 Sb 0.291613(17) 0.153914(15) 0.253630(12) 0.02395(4) Uani 1 1 d . . . F1 F 0.3923(2) -0.00243(16) 0.28979(14) 0.0591(6) Uani 1 1 d . . . F2 F 0.2565(2) 0.13196(15) 0.14635(12) 0.0523(6) Uani 1 1 d . . . F3 F 0.19155(16) 0.31008(14) 0.21357(12) 0.0372(4) Uani 1 1 d . . . F4 F 0.32897(18) 0.17475(18) 0.36055(12) 0.0465(5) Uani 1 1 d . . . F5 F 0.14794(18) 0.11697(18) 0.31455(14) 0.0542(6) Uani 1 1 d . . . F6 F 0.43510(17) 0.19385(19) 0.19402(14) 0.0581(6) Uani 1 1 d . . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Au1 0.01766(5) 0.01504(5) 0.01309(5) -0.00328(3) 0.00282(3) -0.00711(3) N2 0.0213(11) 0.0214(10) 0.0141(11) -0.0028(8) 0.0020(9) -0.0073(8) N1 0.0141(9) 0.0149(9) 0.0127(10) -0.0033(8) 0.0009(8) -0.0066(7) C12 0.0216(13) 0.0305(14) 0.0379(17) -0.0103(13) -0.0053(12) -0.0078(11) C2 0.0147(11) 0.0123(10) 0.0144(11) -0.0018(9) -0.0016(9) -0.0050(8) C27 0.0314(14) 0.0271(13) 0.0164(13) -0.0100(11) 0.0069(11) -0.0152(11) C9 0.0199(12) 0.0182(12) 0.0213(13) -0.0039(10) -0.0003(10) -0.0036(10) C6 0.0196(12) 0.0161(11) 0.0145(12) -0.0057(9) 0.0024(10) -0.0073(9) C25 0.0169(11) 0.0149(11) 0.0208(13) -0.0033(9) -0.0018(10) -0.0066(9) C23 0.0261(13) 0.0207(12) 0.0220(13) -0.0052(10) 0.0001(11) -0.0133(10) C17 0.0163(11) 0.0156(11) 0.0157(12) -0.0038(9) -0.0012(9) -0.0064(9) C14 0.0215(12) 0.0167(11) 0.0186(13) -0.0041(9) -0.0019(10) -0.0093(9) C20 0.0323(14) 0.0169(12) 0.0253(14) -0.0079(11) 0.0004(12) -0.0098(11) C3 0.0256(13) 0.0179(12) 0.0130(12) -0.0023(9) 0.0016(10) -0.0089(10) C15 0.0216(13) 0.0273(13) 0.0233(14) -0.0061(11) -0.0017(11) -0.0077(11) C10 0.0159(11) 0.0179(11) 0.0171(12) -0.0069(10) 0.0016(10) -0.0050(9) C28 0.0218(12) 0.0179(12) 0.0191(13) -0.0032(10) -0.0009(11) -0.0070(10) C4 0.0213(12) 0.0184(11) 0.0119(11) -0.0050(9) 0.0058(10) -0.0094(9) C22 0.0170(12) 0.0147(11) 0.0233(13) -0.0050(10) -0.0006(10) -0.0038(9) C8 0.0252(13) 0.0146(11) 0.0242(14) -0.0042(10) 0.0036(11) -0.0067(10) C18 0.0236(13) 0.0159(11) 0.0185(13) -0.0018(10) -0.0027(10) -0.0030(10) C1 0.0122(11) 0.0161(11) 0.0129(11) -0.0032(9) -0.0022(9) -0.0053(9) C30 0.0397(17) 0.0354(16) 0.0245(15) -0.0135(13) 0.0050(13) -0.0086(13) C29 0.0245(13) 0.0287(14) 0.0132(13) -0.0026(10) 0.0050(10) -0.0069(11) C7 0.0239(13) 0.0180(12) 0.0209(13) -0.0084(10) 0.0045(10) -0.0109(10) C5 0.0180(11) 0.0125(10) 0.0147(12) -0.0054(9) 0.0044(9) -0.0058(9) C21 0.0273(13) 0.0177(12) 0.0179(13) -0.0069(10) 0.0018(11) -0.0083(10) C19 0.0295(14) 0.0138(11) 0.0239(14) -0.0007(10) -0.0018(11) -0.0106(10) C24 0.0251(13) 0.0170(11) 0.0174(12) -0.0041(10) -0.0033(10) -0.0104(10) C13 0.0340(15) 0.0290(14) 0.0267(15) -0.0097(12) -0.0064(13) -0.0083(12) C11 0.0226(13) 0.0186(12) 0.0228(14) -0.0072(10) -0.0035(11) -0.0063(10) C32 0.0256(14) 0.0334(15) 0.0303(16) -0.0063(12) 0.0098(12) -0.0131(12) C31 0.0387(17) 0.0441(18) 0.0186(15) 0.0035(13) -0.0002(13) -0.0089(14) C16 0.0327(15) 0.0292(14) 0.0221(14) -0.0095(11) -0.0023(12) -0.0144(12) C26 0.0211(13) 0.0270(13) 0.0240(14) -0.0080(11) 0.0075(11) -0.0115(10) F7 0.0357(11) 0.0628(13) 0.0765(16) -0.0301(12) 0.0252(10) -0.0216(9) F8 0.0569(13) 0.0947(17) 0.0708(16) -0.0438(14) -0.0038(12) -0.0370(13) C35 0.0387(17) 0.0211(14) 0.0445(19) -0.0068(13) 0.0000(15) -0.0097(12) C36 0.0293(15) 0.0248(14) 0.0407(18) -0.0028(13) 0.0061(14) -0.0067(12) C37 0.0390(17) 0.0413(17) 0.0260(16) -0.0115(13) 0.0020(14) -0.0061(14) C38 0.0299(16) 0.0423(17) 0.0361(18) -0.0121(14) -0.0071(14) -0.0090(13) C33 0.0231(14) 0.0298(15) 0.0404(18) -0.0077(13) 0.0062(13) -0.0044(11) C34 0.0437(18) 0.0228(14) 0.0323(17) -0.0099(12) 0.0067(14) -0.0038(12) Sb1 0.02425(9) 0.03205(10) 0.01661(9) -0.00679(7) -0.00269(7) -0.00966(7) F1 0.0758(15) 0.0362(10) 0.0485(13) -0.0030(9) -0.0324(12) 0.0062(10) F2 0.0839(15) 0.0349(10) 0.0318(10) -0.0166(8) -0.0316(10) 0.0060(9) F3 0.0379(10) 0.0318(9) 0.0435(11) -0.0182(8) -0.0012(8) -0.0068(7) F4 0.0522(11) 0.0803(14) 0.0273(10) -0.0192(9) -0.0028(9) -0.0416(11) F5 0.0482(12) 0.0795(14) 0.0463(12) 0.0013(10) -0.0094(10) -0.0472(11) F6 0.0275(10) 0.0858(15) 0.0392(12) 0.0038(11) 0.0094(9) -0.0147(10) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Au1 C28 1.986(3) . ? Au1 C1 2.022(2) . ? N2 C28 1.143(3) . ? N2 C29 1.467(3) . ? N1 C1 1.304(3) . ? N1 C5 1.461(3) . ? N1 C4 1.528(3) . ? C12 C11 1.537(3) . ? C12 H12A 0.9600 . ? C12 H12B 0.9600 . ? C12 H12C 0.9600 . ? C2 C1 1.525(3) . ? C2 C3 1.539(3) . ? C2 C17 1.553(3) . ? C2 C25 1.575(3) . ? C27 C4 1.526(3) . ? C27 H27A 0.9600 . ? C27 H27B 0.9600 . ? C27 H27C 0.9600 . ? C9 C8 1.381(3) . ? C9 C10 1.394(3) . ? C9 H9A 0.9300 . ? C6 C7 1.397(3) . ? C6 C5 1.411(3) . ? C6 C14 1.516(3) . ? C25 C24 1.527(3) . ? C25 C23 1.543(3) . ? C25 H25A 0.9800 . ? C23 C19 1.535(3) . ? C23 H23A 0.9700 . ? C23 H23B 0.9700 . ? C17 C22 1.531(3) . ? C17 C18 1.542(3) . ? C17 H17A 0.9800 . ? C14 C15 1.530(3) . ? C14 C16 1.531(3) . ? C14 H14A 0.9800 . ? C20 C19 1.529(4) . ? C20 C21 1.531(3) . ? C20 H20A 0.9700 . ? C20 H20B 0.9700 . ? C3 C4 1.532(3) . ? C3 H3A 0.9700 . ? C3 H3B 0.9700 . ? C15 H15A 0.9600 . ? C15 H15B 0.9600 . ? C15 H15C 0.9600 . ? C10 C5 1.404(3) . ? C10 C11 1.524(3) . ? C4 C26 1.524(3) . ? C22 C21 1.538(3) . ? C22 H22A 0.9700 . ? C22 H22B 0.9700 . ? C8 C7 1.379(3) . ? C8 H8A 0.9300 . ? C18 C19 1.532(3) . ? C18 H18A 0.9700 . ? C18 H18B 0.9700 . ? C30 C29 1.528(4) . ? C30 H30A 0.9600 . ? C30 H30B 0.9600 . ? C30 H30C 0.9600 . ? C29 C32 1.524(4) . ? C29 C31 1.524(4) . ? C7 H7A 0.9300 . ? C21 C24 1.536(3) . ? C21 H21A 0.9800 . ? C19 H19A 0.9800 . ? C24 H24A 0.9700 . ? C24 H24B 0.9700 . ? C13 C11 1.529(4) . ? C13 H13A 0.9600 . ? C13 H13B 0.9600 . ? C13 H13C 0.9600 . ? C11 H11A 0.9800 . ? C32 H32A 0.9600 . ? C32 H32B 0.9600 . ? C32 H32C 0.9600 . ? C31 H31A 0.9600 . ? C31 H31B 0.9600 . ? C31 H31C 0.9600 . ? C16 H16A 0.9600 . ? C16 H16B 0.9600 . ? C16 H16C 0.9600 . ? C26 H26A 0.9600 . ? C26 H26B 0.9600 . ? C26 H26C 0.9600 . ? F7 C33 1.358(3) . ? F8 C38 1.350(3) . ? C35 C34 1.380(4) . ? C35 C36 1.382(4) . ? C35 H35A 0.9300 . ? C36 C37 1.387(4) . ? C36 H36A 0.9300 . ? C37 C38 1.362(4) . ? C37 H37A 0.9300 . ? C38 C33 1.370(4) . ? C33 C34 1.368(4) . ? C34 H34A 0.9300 . ? Sb1 F5 1.8652(18) . ? Sb1 F4 1.8653(16) . ? Sb1 F1 1.8667(18) . ? Sb1 F2 1.8674(16) . ? Sb1 F3 1.8676(16) . ? Sb1 F6 1.8735(18) . ? 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 C28 Au1 C1 175.05(9) . . ? C28 N2 C29 177.5(2) . . ? C1 N1 C5 122.62(19) . . ? C1 N1 C4 115.44(18) . . ? C5 N1 C4 121.80(18) . . ? C11 C12 H12A 109.5 . . ? C11 C12 H12B 109.5 . . ? H12A C12 H12B 109.5 . . ? C11 C12 H12C 109.5 . . ? H12A C12 H12C 109.5 . . ? H12B C12 H12C 109.5 . . ? C1 C2 C3 101.75(18) . . ? C1 C2 C17 114.16(18) . . ? C3 C2 C17 111.69(18) . . ? C1 C2 C25 109.71(18) . . ? C3 C2 C25 113.15(19) . . ? C17 C2 C25 106.52(18) . . ? C4 C27 H27A 109.5 . . ? C4 C27 H27B 109.5 . . ? H27A C27 H27B 109.5 . . ? C4 C27 H27C 109.5 . . ? H27A C27 H27C 109.5 . . ? H27B C27 H27C 109.5 . . ? C8 C9 C10 121.8(2) . . ? C8 C9 H9A 119.1 . . ? C10 C9 H9A 119.1 . . ? C7 C6 C5 117.0(2) . . ? C7 C6 C14 119.1(2) . . ? C5 C6 C14 123.7(2) . . ? C24 C25 C23 107.83(19) . . ? C24 C25 C2 111.52(19) . . ? C23 C25 C2 109.01(19) . . ? C24 C25 H25A 109.5 . . ? C23 C25 H25A 109.5 . . ? C2 C25 H25A 109.5 . . ? C19 C23 C25 109.7(2) . . ? C19 C23 H23A 109.7 . . ? C25 C23 H23A 109.7 . . ? C19 C23 H23B 109.7 . . ? C25 C23 H23B 109.7 . . ? H23A C23 H23B 108.2 . . ? C22 C17 C18 107.49(19) . . ? C22 C17 C2 113.84(19) . . ? C18 C17 C2 108.23(19) . . ? C22 C17 H17A 109.1 . . ? C18 C17 H17A 109.1 . . ? C2 C17 H17A 109.1 . . ? C6 C14 C15 110.1(2) . . ? C6 C14 C16 112.5(2) . . ? C15 C14 C16 110.5(2) . . ? C6 C14 H14A 107.9 . . ? C15 C14 H14A 107.9 . . ? C16 C14 H14A 107.9 . . ? C19 C20 C21 109.2(2) . . ? C19 C20 H20A 109.8 . . ? C21 C20 H20A 109.8 . . ? C19 C20 H20B 109.8 . . ? C21 C20 H20B 109.8 . . ? H20A C20 H20B 108.3 . . ? C4 C3 C2 107.93(18) . . ? C4 C3 H3A 110.1 . . ? C2 C3 H3A 110.1 . . ? C4 C3 H3B 110.1 . . ? C2 C3 H3B 110.1 . . ? H3A C3 H3B 108.4 . . ? 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 . . ? C9 C10 C5 116.9(2) . . ? C9 C10 C11 118.1(2) . . ? C5 C10 C11 124.8(2) . . ? N2 C28 Au1 174.2(2) . . ? C26 C4 C27 108.5(2) . . ? C26 C4 N1 110.10(19) . . ? C27 C4 N1 112.53(18) . . ? C26 C4 C3 114.44(19) . . ? C27 C4 C3 111.9(2) . . ? N1 C4 C3 99.30(18) . . ? C17 C22 C21 110.19(19) . . ? C17 C22 H22A 109.6 . . ? C21 C22 H22A 109.6 . . ? C17 C22 H22B 109.6 . . ? C21 C22 H22B 109.6 . . ? H22A C22 H22B 108.1 . . ? C7 C8 C9 120.0(2) . . ? C7 C8 H8A 120.0 . . ? C9 C8 H8A 120.0 . . ? C19 C18 C17 109.68(19) . . ? C19 C18 H18A 109.7 . . ? C17 C18 H18A 109.7 . . ? C19 C18 H18B 109.7 . . ? C17 C18 H18B 109.7 . . ? H18A C18 H18B 108.2 . . ? N1 C1 C2 110.0(2) . . ? N1 C1 Au1 122.53(16) . . ? C2 C1 Au1 127.44(16) . . ? 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 . . ? N2 C29 C32 106.9(2) . . ? N2 C29 C31 107.2(2) . . ? C32 C29 C31 111.8(2) . . ? N2 C29 C30 106.9(2) . . ? C32 C29 C30 112.1(2) . . ? C31 C29 C30 111.6(2) . . ? C8 C7 C6 121.4(2) . . ? C8 C7 H7A 119.3 . . ? C6 C7 H7A 119.3 . . ? C10 C5 C6 122.7(2) . . ? C10 C5 N1 119.01(19) . . ? C6 C5 N1 118.3(2) . . ? C20 C21 C24 109.3(2) . . ? C20 C21 C22 108.6(2) . . ? C24 C21 C22 109.24(19) . . ? C20 C21 H21A 109.9 . . ? C24 C21 H21A 109.9 . . ? C22 C21 H21A 109.9 . . ? C20 C19 C18 110.3(2) . . ? C20 C19 C23 108.9(2) . . ? C18 C19 C23 109.8(2) . . ? C20 C19 H19A 109.3 . . ? C18 C19 H19A 109.3 . . ? C23 C19 H19A 109.3 . . ? C25 C24 C21 110.97(19) . . ? C25 C24 H24A 109.4 . . ? C21 C24 H24A 109.4 . . ? C25 C24 H24B 109.4 . . ? C21 C24 H24B 109.4 . . ? H24A C24 H24B 108.0 . . ? C11 C13 H13A 109.5 . . ? C11 C13 H13B 109.5 . . ? H13A C13 H13B 109.5 . . ? C11 C13 H13C 109.5 . . ? H13A C13 H13C 109.5 . . ? H13B C13 H13C 109.5 . . ? C10 C11 C13 110.3(2) . . ? C10 C11 C12 112.2(2) . . ? C13 C11 C12 109.7(2) . . ? C10 C11 H11A 108.2 . . ? C13 C11 H11A 108.2 . . ? C12 C11 H11A 108.2 . . ? C29 C32 H32A 109.5 . . ? C29 C32 H32B 109.5 . . ? H32A C32 H32B 109.5 . . ? C29 C32 H32C 109.5 . . ? H32A C32 H32C 109.5 . . ? H32B C32 H32C 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 . . ? 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 . . ? C4 C26 H26A 109.5 . . ? C4 C26 H26B 109.5 . . ? H26A C26 H26B 109.5 . . ? C4 C26 H26C 109.5 . . ? H26A C26 H26C 109.5 . . ? H26B C26 H26C 109.5 . . ? C34 C35 C36 120.5(3) . . ? C34 C35 H35A 119.7 . . ? C36 C35 H35A 119.7 . . ? C35 C36 C37 120.2(3) . . ? C35 C36 H36A 119.9 . . ? C37 C36 H36A 119.9 . . ? C38 C37 C36 118.7(3) . . ? C38 C37 H37A 120.6 . . ? C36 C37 H37A 120.6 . . ? F8 C38 C37 120.7(3) . . ? F8 C38 C33 118.3(3) . . ? C37 C38 C33 121.0(3) . . ? F7 C33 C34 119.9(3) . . ? F7 C33 C38 118.9(3) . . ? C34 C33 C38 121.2(3) . . ? C33 C34 C35 118.5(3) . . ? C33 C34 H34A 120.8 . . ? C35 C34 H34A 120.8 . . ? F5 Sb1 F4 89.73(8) . . ? F5 Sb1 F1 90.32(10) . . ? F4 Sb1 F1 89.83(9) . . ? F5 Sb1 F2 90.83(9) . . ? F4 Sb1 F2 179.23(9) . . ? F1 Sb1 F2 89.64(8) . . ? F5 Sb1 F3 90.38(9) . . ? F4 Sb1 F3 91.87(8) . . ? F1 Sb1 F3 178.17(8) . . ? F2 Sb1 F3 88.66(7) . . ? F5 Sb1 F6 178.57(10) . . ? F4 Sb1 F6 89.14(9) . . ? F1 Sb1 F6 90.56(10) . . ? F2 Sb1 F6 90.32(10) . . ? F3 Sb1 F6 88.78(8) . . ? 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 C1 C2 C25 C24 -67.9(2) . . . . ? C3 C2 C25 C24 179.19(18) . . . . ? C17 C2 C25 C24 56.1(2) . . . . ? C1 C2 C25 C23 173.1(2) . . . . ? C3 C2 C25 C23 60.2(2) . . . . ? C17 C2 C25 C23 -62.9(2) . . . . ? C24 C25 C23 C19 -60.6(2) . . . . ? C2 C25 C23 C19 60.7(3) . . . . ? C1 C2 C17 C22 65.5(2) . . . . ? C3 C2 C17 C22 -179.78(18) . . . . ? C25 C2 C17 C22 -55.8(2) . . . . ? C1 C2 C17 C18 -175.10(19) . . . . ? C3 C2 C17 C18 -60.3(2) . . . . ? C25 C2 C17 C18 63.7(2) . . . . ? C7 C6 C14 C15 67.5(3) . . . . ? C5 C6 C14 C15 -107.8(3) . . . . ? C7 C6 C14 C16 -56.1(3) . . . . ? C5 C6 C14 C16 128.6(2) . . . . ? C1 C2 C3 C4 -23.3(2) . . . . ? C17 C2 C3 C4 -145.45(19) . . . . ? C25 C2 C3 C4 94.4(2) . . . . ? C8 C9 C10 C5 -0.5(4) . . . . ? C8 C9 C10 C11 175.7(2) . . . . ? C29 N2 C28 Au1 20(7) . . . . ? C1 Au1 C28 N2 -11(3) . . . . ? C1 N1 C4 C26 107.7(2) . . . . ? C5 N1 C4 C26 -68.1(3) . . . . ? C1 N1 C4 C27 -131.2(2) . . . . ? C5 N1 C4 C27 53.0(3) . . . . ? C1 N1 C4 C3 -12.7(2) . . . . ? C5 N1 C4 C3 171.47(19) . . . . ? C2 C3 C4 C26 -95.5(2) . . . . ? C2 C3 C4 C27 140.7(2) . . . . ? C2 C3 C4 N1 21.7(2) . . . . ? C18 C17 C22 C21 -61.8(2) . . . . ? C2 C17 C22 C21 58.0(2) . . . . ? C10 C9 C8 C7 -2.4(4) . . . . ? C22 C17 C18 C19 60.1(2) . . . . ? C2 C17 C18 C19 -63.2(3) . . . . ? C5 N1 C1 C2 174.00(18) . . . . ? C4 N1 C1 C2 -1.8(3) . . . . ? C5 N1 C1 Au1 -6.3(3) . . . . ? C4 N1 C1 Au1 177.96(14) . . . . ? C3 C2 C1 N1 15.5(2) . . . . ? C17 C2 C1 N1 135.9(2) . . . . ? C25 C2 C1 N1 -104.6(2) . . . . ? C3 C2 C1 Au1 -164.26(16) . . . . ? C17 C2 C1 Au1 -43.8(3) . . . . ? C25 C2 C1 Au1 75.7(2) . . . . ? C28 Au1 C1 N1 -166.9(9) . . . . ? C28 Au1 C1 C2 12.8(11) . . . . ? C28 N2 C29 C32 98(6) . . . . ? C28 N2 C29 C31 -142(5) . . . . ? C28 N2 C29 C30 -22(6) . . . . ? C9 C8 C7 C6 2.1(4) . . . . ? C5 C6 C7 C8 1.0(4) . . . . ? C14 C6 C7 C8 -174.6(2) . . . . ? C9 C10 C5 C6 3.8(4) . . . . ? C11 C10 C5 C6 -172.1(2) . . . . ? C9 C10 C5 N1 -177.3(2) . . . . ? C11 C10 C5 N1 6.8(4) . . . . ? C7 C6 C5 C10 -4.0(4) . . . . ? C14 C6 C5 C10 171.4(2) . . . . ? C7 C6 C5 N1 177.0(2) . . . . ? C14 C6 C5 N1 -7.5(3) . . . . ? C1 N1 C5 C10 -82.0(3) . . . . ? C4 N1 C5 C10 93.5(3) . . . . ? C1 N1 C5 C6 97.0(3) . . . . ? C4 N1 C5 C6 -87.5(3) . . . . ? C19 C20 C21 C24 59.5(3) . . . . ? C19 C20 C21 C22 -59.7(3) . . . . ? C17 C22 C21 C20 62.2(3) . . . . ? C17 C22 C21 C24 -57.0(2) . . . . ? C21 C20 C19 C18 59.4(3) . . . . ? C21 C20 C19 C23 -61.1(3) . . . . ? C17 C18 C19 C20 -60.0(3) . . . . ? C17 C18 C19 C23 60.0(3) . . . . ? C25 C23 C19 C20 62.2(2) . . . . ? C25 C23 C19 C18 -58.7(3) . . . . ? C23 C25 C24 C21 59.4(2) . . . . ? C2 C25 C24 C21 -60.2(2) . . . . ? C20 C21 C24 C25 -59.6(2) . . . . ? C22 C21 C24 C25 59.2(2) . . . . ? C9 C10 C11 C13 -64.5(3) . . . . ? C5 C10 C11 C13 111.3(3) . . . . ? C9 C10 C11 C12 58.2(3) . . . . ? C5 C10 C11 C12 -126.0(3) . . . . ? C34 C35 C36 C37 0.1(4) . . . . ? C35 C36 C37 C38 -1.1(4) . . . . ? C36 C37 C38 F8 -179.2(3) . . . . ? C36 C37 C38 C33 1.3(5) . . . . ? F8 C38 C33 F7 0.4(4) . . . . ? C37 C38 C33 F7 180.0(3) . . . . ? F8 C38 C33 C34 -180.0(3) . . . . ? C37 C38 C33 C34 -0.4(5) . . . . ? F7 C33 C34 C35 179.0(3) . . . . ? C38 C33 C34 C35 -0.6(4) . . . . ? C36 C35 C34 C33 0.7(4) . . . . ? _diffrn_measured_fraction_theta_max 0.998 _diffrn_reflns_theta_full 28.00 _diffrn_measured_fraction_theta_full 0.998 _refine_diff_density_max 0.739 _refine_diff_density_min -0.712 _refine_diff_density_rms 0.087 data_18_AdCAACAuCN _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety '2(C28 H39 Au N2), C H2 Cl2' _chemical_formula_sum 'C57 H80 Au2 Cl2 N4' _chemical_formula_weight 1286.08 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' 'Cl' 'Cl' 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _space_group_crystal_system triclinic _space_group_IT_number 2 _space_group_name_H-M_alt 'P -1' _space_group_name_Hall '-P 1' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 11.3982(4) _cell_length_b 11.7134(5) _cell_length_c 20.4073(6) _cell_angle_alpha 100.850(3) _cell_angle_beta 97.045(4) _cell_angle_gamma 94.389(3) _cell_volume 2641.80(17) _cell_formula_units_Z 2 _cell_measurement_temperature 140(2) _cell_measurement_reflns_used 6784 _cell_measurement_theta_min 3.0893 _cell_measurement_theta_max 32.4008 _exptl_crystal_description 'block' _exptl_crystal_colour 'colorless' _exptl_crystal_size_max 0.35 _exptl_crystal_size_mid 0.33 _exptl_crystal_size_min 0.19 _exptl_crystal_density_meas 'not measured' _exptl_crystal_density_diffrn 1.617 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1284 _exptl_absorpt_coefficient_mu 5.689 _exptl_absorpt_correction_type 'multi-scan' _exptl_absorpt_correction_T_min 0.2408 _exptl_absorpt_correction_T_max 0.4112 _exptl_absorpt_process_details ; CrysAlisPro RED, Oxford Diffraction Ltd., Version 1.171.33.66 Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm. ; _exptl_special_details ; ? ; _diffrn_ambient_temperature 140(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type 'Mo-K\a' _diffrn_radiation_source 'Enhance (Mo) X-ray Source' _diffrn_radiation_monochromator 'graphite' _diffrn_measurement_device_type ; 'Oxford Diffraction Xcalibur 3/Sapphire3 CCD' ; _diffrn_measurement_method 'Thin slice \w scans' _diffrn_detector_area_resol_mean 16.0050 _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 13607 _diffrn_reflns_av_R_equivalents 0.0261 _diffrn_reflns_av_sigmaI/netI 0.0437 _diffrn_reflns_limit_h_min -13 _diffrn_reflns_limit_h_max 14 _diffrn_reflns_limit_k_min -9 _diffrn_reflns_limit_k_max 14 _diffrn_reflns_limit_l_min -24 _diffrn_reflns_limit_l_max 25 _diffrn_reflns_theta_min 3.10 _diffrn_reflns_theta_max 26.00 _reflns_number_total 8283 _reflns_number_gt 7075 _reflns_threshold_expression >2sigma(I) _computing_data_collection ; CrysAlisPro, Agilent Technologies, Version 1.171.36.21 (release 14-08-2012 CrysAlis171 .NET) (compiled Sep 14 2012,17:21:16) ; _computing_cell_refinement ; CrysAlisPro, Agilent Technologies, Version 1.171.36.21 (release 14-08-2012 CrysAlis171 .NET) (compiled Sep 14 2012,17:21:16) ; _computing_data_reduction ; CrysAlisPro, Agilent Technologies, Version 1.171.36.21 (release 14-08-2012 CrysAlis171 .NET) (compiled Sep 14 2012,17:21:16) ; _computing_structure_solution 'SHELXS-97 (Sheldrick, 2008)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 2008)' _computing_molecular_graphics 'ORTEP (Johnson, 1976 and Farrugia, 1997)' _computing_publication_material 'SHELXL-97 (Sheldrick, 2008) and WINGX (Farrugia, 1999)' _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^)+(0.0260P)^2^+0.2000P] 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 8283 _refine_ls_number_parameters 598 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0343 _refine_ls_R_factor_gt 0.0259 _refine_ls_wR_factor_ref 0.0597 _refine_ls_wR_factor_gt 0.0555 _refine_ls_goodness_of_fit_ref 0.973 _refine_ls_restrained_S_all 0.973 _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 Au1A Au 0.413866(14) 0.536776(16) 0.332520(7) 0.01459(6) Uani 1 1 d . . . Au1B Au 0.850726(14) 1.013208(16) 0.168878(7) 0.01606(6) Uani 1 1 d . . . N1B N 0.6181(3) 0.9872(3) 0.21413(15) 0.0122(9) Uani 1 1 d . . . N1A N 0.1529(3) 0.5011(3) 0.30658(16) 0.0149(9) Uani 1 1 d . . . C1A C 0.2482(4) 0.4588(4) 0.33193(18) 0.0156(11) Uani 1 1 d . . . C28A C 0.5807(4) 0.6119(5) 0.33721(19) 0.0185(12) Uani 1 1 d . . . C1B C 0.6891(4) 0.9335(4) 0.17604(18) 0.0148(11) Uani 1 1 d . . . N2A N 0.6759(3) 0.6502(4) 0.34203(18) 0.0280(11) Uani 1 1 d . . . C6B C 0.6255(4) 1.2032(4) 0.23368(19) 0.0175(11) Uani 1 1 d . . . C14B C 0.5810(4) 1.2025(4) 0.1597(2) 0.0208(12) Uani 1 1 d . . . H14A H 0.5620 1.1211 0.1360 0.025 Uiso 1 1 calc R . . C28B C 1.0094(4) 1.0917(5) 0.1619(2) 0.0258(13) Uani 1 1 d . . . C11A C 0.1818(4) 0.7320(5) 0.3992(2) 0.0215(12) Uani 1 1 d . . . H11A H 0.1811 0.6545 0.4108 0.026 Uiso 1 1 calc R . . C10A C 0.1564(4) 0.7154(4) 0.3227(2) 0.0168(11) Uani 1 1 d . . . C3A C 0.0768(4) 0.3245(4) 0.3300(2) 0.0202(12) Uani 1 1 d . . . H3AA H 0.0672 0.2623 0.2904 0.024 Uiso 1 1 calc R . . H3AB H 0.0310 0.2998 0.3628 0.024 Uiso 1 1 calc R . . C5A C 0.1556(4) 0.6070(4) 0.27931(19) 0.0149(11) Uani 1 1 d . . . C17A C 0.2808(4) 0.2462(4) 0.3380(2) 0.0183(11) Uani 1 1 d . . . H17A H 0.2721 0.2267 0.2887 0.022 Uiso 1 1 calc R . . C2A C 0.2106(4) 0.3531(4) 0.36020(19) 0.0168(11) Uani 1 1 d . . . C27B C 0.3987(4) 0.9969(4) 0.1994(2) 0.0217(12) Uani 1 1 d . . . H27A H 0.4035 1.0631 0.2357 0.032 Uiso 1 1 calc R . . H27B H 0.3234 0.9514 0.1950 0.032 Uiso 1 1 calc R . . H27C H 0.4062 1.0235 0.1582 0.032 Uiso 1 1 calc R . . C3B C 0.4997(4) 0.8177(4) 0.1560(2) 0.0182(11) Uani 1 1 d . . . H3BA H 0.4527 0.8293 0.1153 0.022 Uiso 1 1 calc R . . H3BB H 0.4673 0.7462 0.1676 0.022 Uiso 1 1 calc R . . C5B C 0.6515(4) 1.1021(4) 0.25708(19) 0.0144(11) Uani 1 1 d . . . C25B C 0.6969(4) 0.7251(4) 0.18536(19) 0.0133(10) Uani 1 1 d . . . H25A H 0.6960 0.7521 0.2337 0.016 Uiso 1 1 calc R . . C17B C 0.6427(4) 0.7656(4) 0.07029(18) 0.0166(11) Uani 1 1 d . . . H17B H 0.6055 0.8183 0.0439 0.020 Uiso 1 1 calc R . . C2B C 0.6329(4) 0.8105(4) 0.14544(18) 0.0152(11) Uani 1 1 d . . . C6A C 0.1515(4) 0.5972(4) 0.20891(19) 0.0155(11) Uani 1 1 d . . . C7A C 0.1409(4) 0.6992(5) 0.1839(2) 0.0228(13) Uani 1 1 d . . . H7AA H 0.1390 0.6958 0.1379 0.027 Uiso 1 1 calc R . . C18B C 0.5753(4) 0.6433(4) 0.0471(2) 0.0218(12) Uani 1 1 d . . . H18A H 0.5772 0.6162 -0.0006 0.026 Uiso 1 1 calc R . . H18B H 0.4930 0.6463 0.0543 0.026 Uiso 1 1 calc R . . C9A C 0.1443(4) 0.8119(4) 0.2941(2) 0.0202(11) Uani 1 1 d . . . H9AA H 0.1437 0.8844 0.3220 0.024 Uiso 1 1 calc R . . C8A C 0.1330(4) 0.8043(5) 0.2250(2) 0.0223(12) Uani 1 1 d . . . H8AA H 0.1202 0.8701 0.2068 0.027 Uiso 1 1 calc R . . C8B C 0.6971(4) 1.3146(5) 0.3451(2) 0.0206(12) Uani 1 1 d . . . H8BA H 0.7076 1.3857 0.3755 0.025 Uiso 1 1 calc R . . C24A C 0.3649(4) 0.4064(5) 0.4666(2) 0.0212(12) Uani 1 1 d . . . H24A H 0.3987 0.4727 0.4505 0.025 Uiso 1 1 calc R . . H24B H 0.3755 0.4256 0.5155 0.025 Uiso 1 1 calc R . . C25A C 0.2315(4) 0.3814(5) 0.43936(19) 0.0200(12) Uani 1 1 d . . . H25B H 0.1909 0.4498 0.4557 0.024 Uiso 1 1 calc R . . C22B C 0.7718(4) 0.7589(4) 0.0564(2) 0.0197(12) Uani 1 1 d . . . H22A H 0.7733 0.7317 0.0086 0.024 Uiso 1 1 calc R . . H22B H 0.8157 0.8358 0.0700 0.024 Uiso 1 1 calc R . . C19B C 0.6334(4) 0.5579(4) 0.0872(2) 0.0208(12) Uani 1 1 d . . . H19A H 0.5903 0.4797 0.0727 0.025 Uiso 1 1 calc R . . C10B C 0.7099(4) 1.1062(4) 0.32330(19) 0.0162(11) Uani 1 1 d . . . C12A C 0.0863(4) 0.7970(5) 0.4341(2) 0.0264(13) Uani 1 1 d . . . H12A H 0.0088 0.7612 0.4132 0.040 Uiso 1 1 calc R . . H12B H 0.0944 0.8773 0.4298 0.040 Uiso 1 1 calc R . . H12C H 0.0964 0.7928 0.4809 0.040 Uiso 1 1 calc R . . C4B C 0.4986(4) 0.9219(4) 0.21386(19) 0.0164(11) Uani 1 1 d . . . C9B C 0.7297(4) 1.2147(4) 0.3659(2) 0.0192(12) Uani 1 1 d . . . H9BA H 0.7660 1.2205 0.4100 0.023 Uiso 1 1 calc R . . C11B C 0.7598(4) 1.0015(4) 0.3455(2) 0.0195(12) Uani 1 1 d . . . H11B H 0.7300 0.9326 0.3104 0.023 Uiso 1 1 calc R . . C13A C 0.3046(4) 0.7964(5) 0.4246(2) 0.0267(13) Uani 1 1 d . . . H13A H 0.3625 0.7555 0.4019 0.040 Uiso 1 1 calc R . . H13B H 0.3226 0.8003 0.4723 0.040 Uiso 1 1 calc R . . H13C H 0.3061 0.8741 0.4158 0.040 Uiso 1 1 calc R . . C24B C 0.8259(4) 0.7180(4) 0.17168(19) 0.0202(12) Uani 1 1 d . . . H24C H 0.8633 0.6656 0.1974 0.024 Uiso 1 1 calc R . . H24D H 0.8699 0.7947 0.1860 0.024 Uiso 1 1 calc R . . C4A C 0.0349(4) 0.4358(4) 0.3113(2) 0.0196(12) Uani 1 1 d . . . C14A C 0.1701(4) 0.4848(5) 0.16148(19) 0.0201(12) Uani 1 1 d . . . H14B H 0.1669 0.4206 0.1861 0.024 Uiso 1 1 calc R . . C7B C 0.6489(4) 1.3088(5) 0.2791(2) 0.0207(12) Uani 1 1 d . . . H7BA H 0.6318 1.3772 0.2647 0.025 Uiso 1 1 calc R . . C23B C 0.6327(4) 0.6013(4) 0.16311(19) 0.0192(11) Uani 1 1 d . . . H23A H 0.5514 0.6017 0.1726 0.023 Uiso 1 1 calc R . . H23B H 0.6720 0.5490 0.1881 0.023 Uiso 1 1 calc R . . C16A C 0.0764(4) 0.4535(5) 0.0989(2) 0.0317(15) Uani 1 1 d . . . H16A H -0.0014 0.4522 0.1123 0.048 Uiso 1 1 calc R . . H16B H 0.0868 0.3780 0.0737 0.048 Uiso 1 1 calc R . . H16C H 0.0851 0.5109 0.0714 0.048 Uiso 1 1 calc R . . N2B N 1.1012(4) 1.1354(5) 0.1581(2) 0.0461(15) Uani 1 1 d . . . C26A C -0.0266(4) 0.5078(5) 0.3650(2) 0.0296(13) Uani 1 1 d . . . H26A H 0.0259 0.5267 0.4069 0.044 Uiso 1 1 calc R . . H26B H -0.0976 0.4633 0.3707 0.044 Uiso 1 1 calc R . . H26C H -0.0468 0.5785 0.3511 0.044 Uiso 1 1 calc R . . C13B C 0.8952(4) 1.0149(5) 0.3510(2) 0.0300(14) Uani 1 1 d . . . H13D H 0.9180 1.0253 0.3086 0.045 Uiso 1 1 calc R . . H13E H 0.9258 0.9461 0.3626 0.045 Uiso 1 1 calc R . . H13F H 0.9270 1.0818 0.3853 0.045 Uiso 1 1 calc R . . C20B C 0.7638(4) 0.5537(4) 0.0744(2) 0.0233(13) Uani 1 1 d . . . H20A H 0.8015 0.5003 0.0993 0.028 Uiso 1 1 calc R . . H20B H 0.7664 0.5256 0.0268 0.028 Uiso 1 1 calc R . . C15A C 0.2943(4) 0.4994(5) 0.1408(2) 0.0297(14) Uani 1 1 d . . . H15A H 0.3530 0.5140 0.1802 0.045 Uiso 1 1 calc R . . H15B H 0.2999 0.5640 0.1181 0.045 Uiso 1 1 calc R . . H15C H 0.3079 0.4293 0.1110 0.045 Uiso 1 1 calc R . . Cl2 Cl 0.33397(17) 0.97616(16) 0.01172(7) 0.0562(5) Uani 1 1 d . . . Cl1 Cl 0.1252(3) 0.8340(2) 0.02946(11) 0.1115(9) Uani 1 1 d . . . C22A C 0.4138(4) 0.2711(4) 0.3663(2) 0.0212(12) Uani 1 1 d . . . H22C H 0.4545 0.2034 0.3510 0.025 Uiso 1 1 calc R . . H22D H 0.4486 0.3366 0.3499 0.025 Uiso 1 1 calc R . . C21A C 0.4292(4) 0.2992(4) 0.4432(2) 0.0218(12) Uani 1 1 d . . . H21A H 0.5139 0.3160 0.4608 0.026 Uiso 1 1 calc R . . C21B C 0.8292(4) 0.6736(4) 0.0965(2) 0.0223(12) Uani 1 1 d . . . H21B H 0.9120 0.6701 0.0887 0.027 Uiso 1 1 calc R . . C26B C 0.4875(4) 0.8861(5) 0.2809(2) 0.0210(12) Uani 1 1 d . . . H26D H 0.5501 0.8391 0.2912 0.031 Uiso 1 1 calc R . . H26E H 0.4120 0.8418 0.2780 0.031 Uiso 1 1 calc R . . H26F H 0.4935 0.9547 0.3158 0.031 Uiso 1 1 calc R . . C15B C 0.6798(4) 1.2584(5) 0.1280(2) 0.0261(13) Uani 1 1 d . . . H15D H 0.7474 1.2145 0.1306 0.039 Uiso 1 1 calc R . . H15E H 0.7021 1.3373 0.1520 0.039 Uiso 1 1 calc R . . H15F H 0.6518 1.2584 0.0817 0.039 Uiso 1 1 calc R . . C27A C -0.0479(4) 0.4100(5) 0.2442(2) 0.0251(13) Uani 1 1 d . . . H27D H -0.0699 0.4821 0.2329 0.038 Uiso 1 1 calc R . . H27E H -0.1180 0.3623 0.2482 0.038 Uiso 1 1 calc R . . H27F H -0.0078 0.3695 0.2096 0.038 Uiso 1 1 calc R . . C18A C 0.2292(4) 0.1416(5) 0.3643(2) 0.0239(12) Uani 1 1 d . . . H18C H 0.1456 0.1237 0.3465 0.029 Uiso 1 1 calc R . . H18D H 0.2697 0.0737 0.3489 0.029 Uiso 1 1 calc R . . C23A C 0.1823(4) 0.2773(5) 0.4662(2) 0.0239(12) Uani 1 1 d . . . H23C H 0.0975 0.2614 0.4512 0.029 Uiso 1 1 calc R . . H23D H 0.1946 0.2956 0.5151 0.029 Uiso 1 1 calc R . . C12B C 0.7226(4) 0.9785(5) 0.4118(2) 0.0279(13) Uani 1 1 d . . . H12D H 0.6389 0.9845 0.4111 0.042 Uiso 1 1 calc R . . H12E H 0.7659 1.0351 0.4487 0.042 Uiso 1 1 calc R . . H12F H 0.7395 0.9015 0.4170 0.042 Uiso 1 1 calc R . . C20A C 0.3773(4) 0.1941(5) 0.4687(2) 0.0287(13) Uani 1 1 d . . . H20C H 0.3882 0.2105 0.5175 0.034 Uiso 1 1 calc R . . H20D H 0.4181 0.1263 0.4535 0.034 Uiso 1 1 calc R . . C16B C 0.4696(5) 1.2654(5) 0.1511(2) 0.0326(14) Uani 1 1 d . . . H16D H 0.4072 1.2280 0.1696 0.049 Uiso 1 1 calc R . . H16E H 0.4450 1.2623 0.1040 0.049 Uiso 1 1 calc R . . H16F H 0.4864 1.3455 0.1741 0.049 Uiso 1 1 calc R . . C19A C 0.2440(4) 0.1689(5) 0.4413(2) 0.0286(13) Uani 1 1 d . . . H19B H 0.2098 0.1020 0.4576 0.034 Uiso 1 1 calc R . . C29 C 0.1829(7) 0.9710(7) 0.0209(3) 0.064(2) Uani 1 1 d . . . H29A H 0.1726 1.0283 0.0602 0.077 Uiso 1 1 calc R . . H29B H 0.1388 0.9918 -0.0182 0.077 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 Au1A 0.01295(9) 0.01288(12) 0.01853(9) 0.00494(7) 0.00278(6) -0.00025(8) Au1B 0.01656(9) 0.01327(13) 0.01796(9) 0.00150(7) 0.00481(6) -0.00079(9) N1B 0.0146(17) 0.011(3) 0.0121(16) 0.0035(15) 0.0040(12) -0.0004(18) N1A 0.0147(18) 0.008(3) 0.0202(18) 0.0012(16) 0.0010(13) -0.0037(19) C1A 0.019(2) 0.015(3) 0.0098(19) -0.0029(18) 0.0023(15) 0.000(2) C28A 0.018(2) 0.021(3) 0.018(2) 0.007(2) 0.0042(16) 0.002(2) C1B 0.020(2) 0.013(3) 0.0130(19) 0.0081(18) -0.0009(15) 0.003(2) N2A 0.020(2) 0.033(3) 0.030(2) 0.008(2) 0.0040(15) -0.006(2) C6B 0.014(2) 0.018(3) 0.019(2) 0.000(2) 0.0049(15) 0.004(2) C14B 0.029(3) 0.012(3) 0.022(2) 0.006(2) -0.0005(18) 0.005(3) C28B 0.027(3) 0.022(4) 0.025(2) -0.002(2) 0.0081(19) -0.004(3) C11A 0.026(2) 0.020(3) 0.019(2) 0.002(2) 0.0052(17) 0.003(2) C10A 0.011(2) 0.016(3) 0.023(2) 0.004(2) 0.0021(16) 0.000(2) C3A 0.018(2) 0.014(3) 0.026(2) 0.003(2) 0.0023(17) -0.006(2) C5A 0.010(2) 0.013(3) 0.022(2) 0.0037(19) 0.0023(15) 0.000(2) C17A 0.020(2) 0.013(3) 0.021(2) -0.0004(19) 0.0027(16) 0.004(2) C2A 0.019(2) 0.014(3) 0.017(2) 0.0038(19) 0.0033(16) -0.002(2) C27B 0.016(2) 0.018(3) 0.031(2) 0.002(2) 0.0037(17) 0.002(2) C3B 0.016(2) 0.009(3) 0.027(2) -0.001(2) 0.0029(16) -0.003(2) C5B 0.015(2) 0.010(3) 0.016(2) -0.0030(18) 0.0041(15) -0.001(2) C25B 0.018(2) 0.010(3) 0.0123(19) 0.0039(18) 0.0004(15) 0.001(2) C17B 0.023(2) 0.016(3) 0.0111(19) 0.0025(18) 0.0018(16) -0.001(2) C2B 0.016(2) 0.016(3) 0.0126(19) 0.0010(18) 0.0012(15) 0.000(2) C6A 0.012(2) 0.015(3) 0.021(2) 0.0063(19) 0.0037(15) -0.003(2) C7A 0.017(2) 0.032(4) 0.022(2) 0.009(2) 0.0033(17) 0.006(3) C18B 0.025(2) 0.016(3) 0.020(2) -0.002(2) -0.0031(17) -0.001(2) C9A 0.015(2) 0.009(3) 0.036(3) 0.006(2) 0.0039(18) -0.001(2) C8A 0.012(2) 0.020(3) 0.037(3) 0.016(2) -0.0011(17) -0.002(2) C8B 0.023(2) 0.012(3) 0.025(2) -0.004(2) 0.0095(17) -0.006(2) C24A 0.025(2) 0.023(3) 0.014(2) 0.005(2) 0.0013(16) -0.005(2) C25A 0.023(2) 0.021(3) 0.016(2) 0.000(2) 0.0051(16) 0.003(2) C22B 0.025(2) 0.014(3) 0.019(2) -0.0001(19) 0.0065(17) -0.005(2) C19B 0.027(2) 0.005(3) 0.026(2) -0.004(2) 0.0006(18) -0.005(2) C10B 0.017(2) 0.014(3) 0.019(2) 0.0026(19) 0.0095(16) 0.000(2) C12A 0.026(3) 0.029(4) 0.023(2) 0.001(2) 0.0048(18) 0.003(3) C4B 0.018(2) 0.010(3) 0.020(2) 0.0016(19) 0.0031(16) 0.001(2) C9B 0.018(2) 0.021(3) 0.017(2) -0.001(2) 0.0036(16) -0.001(2) C11B 0.024(2) 0.015(3) 0.018(2) 0.003(2) 0.0003(17) 0.000(2) C13A 0.026(3) 0.023(4) 0.027(2) -0.004(2) -0.0001(18) 0.003(3) C24B 0.019(2) 0.016(3) 0.024(2) 0.002(2) -0.0004(17) 0.002(2) C4A 0.016(2) 0.017(3) 0.026(2) 0.005(2) 0.0036(17) -0.002(2) C14A 0.021(2) 0.023(3) 0.017(2) 0.004(2) 0.0021(16) 0.005(2) C7B 0.014(2) 0.019(3) 0.030(2) 0.006(2) 0.0074(17) 0.001(2) C23B 0.023(2) 0.013(3) 0.021(2) 0.0031(19) 0.0026(17) 0.002(2) C16A 0.028(3) 0.038(4) 0.025(2) -0.006(2) -0.0010(19) 0.011(3) N2B 0.034(3) 0.054(4) 0.047(3) -0.002(3) 0.017(2) -0.008(3) C26A 0.017(2) 0.023(4) 0.047(3) 0.001(2) 0.0084(19) -0.004(3) C13B 0.027(3) 0.032(4) 0.029(3) 0.006(2) -0.0030(19) 0.008(3) C20B 0.027(3) 0.016(3) 0.026(2) -0.002(2) 0.0075(18) 0.007(3) C15A 0.023(3) 0.042(4) 0.026(2) 0.007(2) 0.0063(18) 0.012(3) Cl2 0.0938(13) 0.0419(12) 0.0331(7) 0.0078(7) 0.0116(7) 0.0038(11) Cl1 0.167(3) 0.090(2) 0.0770(14) 0.0427(14) 0.0123(14) -0.049(2) C22A 0.020(2) 0.013(3) 0.031(2) 0.003(2) 0.0056(18) 0.003(2) C21A 0.020(2) 0.018(3) 0.028(2) 0.008(2) -0.0025(17) 0.000(2) C21B 0.017(2) 0.019(3) 0.030(2) 0.001(2) 0.0075(17) 0.004(2) C26B 0.018(2) 0.019(3) 0.026(2) 0.008(2) 0.0056(17) -0.002(2) C15B 0.038(3) 0.021(4) 0.023(2) 0.012(2) 0.0067(19) 0.005(3) C27A 0.014(2) 0.023(4) 0.036(3) 0.007(2) -0.0022(18) -0.003(2) C18A 0.023(2) 0.018(3) 0.031(2) 0.006(2) 0.0035(18) 0.002(3) C23A 0.024(2) 0.028(4) 0.018(2) 0.005(2) 0.0032(17) -0.009(3) C12B 0.041(3) 0.024(4) 0.019(2) 0.009(2) 0.0019(19) -0.001(3) C20A 0.029(3) 0.027(4) 0.031(3) 0.015(2) -0.0021(19) -0.005(3) C16B 0.032(3) 0.024(4) 0.041(3) 0.012(2) -0.006(2) 0.006(3) C19A 0.029(3) 0.024(4) 0.033(3) 0.014(2) 0.000(2) -0.007(3) C29 0.097(6) 0.066(6) 0.037(3) 0.019(3) 0.022(3) 0.013(5) _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 Au1A C28A 2.017(5) . ? Au1A C1A 2.031(5) . ? Au1B C28B 1.999(6) . ? Au1B C1B 2.034(5) . ? N1B C1B 1.306(5) . ? N1B C5B 1.456(6) . ? N1B C4B 1.509(6) . ? N1A C1A 1.316(5) . ? N1A C5A 1.452(6) . ? N1A C4A 1.518(6) . ? C1A C2A 1.516(7) . ? C28A N2A 1.127(6) . ? C1B C2B 1.517(7) . ? C6B C7B 1.384(7) . ? C6B C5B 1.397(6) . ? C6B C14B 1.531(5) . ? C14B C15B 1.529(7) . ? C14B C16B 1.524(6) . ? C14B H14A 0.9800 . ? C28B N2B 1.146(7) . ? C11A C10A 1.526(5) . ? C11A C13A 1.520(7) . ? C11A C12A 1.543(5) . ? C11A H11A 0.9800 . ? C10A C9A 1.374(7) . ? C10A C5A 1.403(6) . ? C3A C4A 1.519(6) . ? C3A C2A 1.560(6) . ? C3A H3AA 0.9700 . ? C3A H3AB 0.9700 . ? C5A C6A 1.414(5) . ? C17A C18A 1.533(7) . ? C17A C22A 1.539(6) . ? C17A C2A 1.563(5) . ? C17A H17A 0.9800 . ? C2A C25A 1.571(5) . ? C27B C4B 1.525(5) . ? C27B H27A 0.9600 . ? C27B H27B 0.9600 . ? C27B H27C 0.9600 . ? C3B C4B 1.532(6) . ? C3B C2B 1.565(6) . ? C3B H3BA 0.9700 . ? C3B H3BB 0.9700 . ? C5B C10B 1.422(5) . ? C25B C23B 1.533(7) . ? C25B C24B 1.535(6) . ? C25B C2B 1.571(5) . ? C25B H25A 0.9800 . ? C17B C18B 1.534(7) . ? C17B C22B 1.537(6) . ? C17B C2B 1.545(5) . ? C17B H17B 0.9800 . ? C6A C7A 1.392(7) . ? C6A C14A 1.527(6) . ? C7A C8A 1.370(6) . ? C7A H7AA 0.9300 . ? C18B C19B 1.545(6) . ? C18B H18A 0.9700 . ? C18B H18B 0.9700 . ? C9A C8A 1.385(6) . ? C9A H9AA 0.9300 . ? C8A H8AA 0.9300 . ? C8B C7B 1.378(6) . ? C8B C9B 1.379(7) . ? C8B H8BA 0.9300 . ? C24A C21A 1.530(6) . ? C24A C25A 1.540(6) . ? C24A H24A 0.9700 . ? C24A H24B 0.9700 . ? C25A C23A 1.525(7) . ? C25A H25B 0.9800 . ? C22B C21B 1.541(6) . ? C22B H22A 0.9700 . ? C22B H22B 0.9700 . ? C19B C20B 1.543(6) . ? C19B C23B 1.537(5) . ? C19B H19A 0.9800 . ? C10B C9B 1.383(6) . ? C10B C11B 1.512(6) . ? C12A H12A 0.9600 . ? C12A H12B 0.9600 . ? C12A H12C 0.9600 . ? C4B C26B 1.521(6) . ? C9B H9BA 0.9300 . ? C11B C12B 1.530(6) . ? C11B C13B 1.528(6) . ? C11B H11B 0.9800 . ? C13A H13A 0.9600 . ? C13A H13B 0.9600 . ? C13A H13C 0.9600 . ? C24B C21B 1.530(6) . ? C24B H24C 0.9700 . ? C24B H24D 0.9700 . ? C4A C26A 1.528(6) . ? C4A C27A 1.530(5) . ? C14A C16A 1.528(5) . ? C14A C15A 1.533(6) . ? C14A H14B 0.9800 . ? C7B H7BA 0.9300 . ? C23B H23A 0.9700 . ? C23B H23B 0.9700 . ? C16A H16A 0.9600 . ? C16A H16B 0.9600 . ? C16A H16C 0.9600 . ? C26A H26A 0.9600 . ? C26A H26B 0.9600 . ? C26A H26C 0.9600 . ? C13B H13D 0.9600 . ? C13B H13E 0.9600 . ? C13B H13F 0.9600 . ? C20B C21B 1.500(7) . ? C20B H20A 0.9700 . ? C20B H20B 0.9700 . ? C15A H15A 0.9600 . ? C15A H15B 0.9600 . ? C15A H15C 0.9600 . ? Cl2 C29 1.753(7) . ? Cl1 C29 1.735(8) . ? C22A C21A 1.527(6) . ? C22A H22C 0.9700 . ? C22A H22D 0.9700 . ? C21A C20A 1.530(7) . ? C21A H21A 0.9800 . ? C21B H21B 0.9800 . ? C26B H26D 0.9600 . ? C26B H26E 0.9600 . ? C26B H26F 0.9600 . ? C15B H15D 0.9600 . ? C15B H15E 0.9600 . ? C15B H15F 0.9600 . ? C27A H27D 0.9600 . ? C27A H27E 0.9600 . ? C27A H27F 0.9600 . ? C18A C19A 1.530(6) . ? C18A H18C 0.9700 . ? C18A H18D 0.9700 . ? C23A C19A 1.532(6) . ? C23A H23C 0.9700 . ? C23A H23D 0.9700 . ? C12B H12D 0.9600 . ? C12B H12E 0.9600 . ? C12B H12F 0.9600 . ? C20A C19A 1.539(6) . ? C20A H20C 0.9700 . ? C20A H20D 0.9700 . ? C16B H16D 0.9600 . ? C16B H16E 0.9600 . ? C16B H16F 0.9600 . ? C19A H19B 0.9800 . ? C29 H29A 0.9700 . ? C29 H29B 0.9700 . ? 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 C28A Au1A C1A 177.33(16) . . ? C28B Au1B C1B 179.9(2) . . ? C1B N1B C5B 123.0(4) . . ? C1B N1B C4B 116.5(4) . . ? C5B N1B C4B 120.5(3) . . ? C1A N1A C5A 124.1(4) . . ? C1A N1A C4A 115.6(4) . . ? C5A N1A C4A 120.2(3) . . ? N1A C1A C2A 109.2(4) . . ? N1A C1A Au1A 121.4(4) . . ? C2A C1A Au1A 129.4(3) . . ? N2A C28A Au1A 176.4(5) . . ? N1B C1B C2B 109.1(4) . . ? N1B C1B Au1B 120.8(3) . . ? C2B C1B Au1B 130.1(3) . . ? C7B C6B C5B 117.8(4) . . ? C7B C6B C14B 119.3(4) . . ? C5B C6B C14B 122.8(4) . . ? C15B C14B C6B 109.4(4) . . ? C15B C14B C16B 110.0(4) . . ? C6B C14B C16B 112.6(3) . . ? C15B C14B H14A 108.2 . . ? C6B C14B H14A 108.2 . . ? C16B C14B H14A 108.2 . . ? N2B C28B Au1B 179.1(6) . . ? C10A C11A C13A 110.1(4) . . ? C10A C11A C12A 111.9(3) . . ? C13A C11A C12A 110.6(4) . . ? C10A C11A H11A 108.0 . . ? C13A C11A H11A 108.0 . . ? C12A C11A H11A 108.0 . . ? C9A C10A C5A 117.8(4) . . ? C9A C10A C11A 119.0(4) . . ? C5A C10A C11A 122.9(4) . . ? C4A C3A C2A 106.8(4) . . ? C4A C3A H3AA 110.4 . . ? C2A C3A H3AA 110.4 . . ? C4A C3A H3AB 110.4 . . ? C2A C3A H3AB 110.4 . . ? H3AA C3A H3AB 108.6 . . ? C10A C5A C6A 121.7(4) . . ? C10A C5A N1A 119.5(4) . . ? C6A C5A N1A 118.7(4) . . ? C18A C17A C22A 108.2(4) . . ? C18A C17A C2A 108.9(4) . . ? C22A C17A C2A 112.0(4) . . ? C18A C17A H17A 109.2 . . ? C22A C17A H17A 109.2 . . ? C2A C17A H17A 109.2 . . ? C1A C2A C3A 102.8(3) . . ? C1A C2A C17A 113.1(4) . . ? C3A C2A C17A 110.3(4) . . ? C1A C2A C25A 111.2(4) . . ? C3A C2A C25A 113.2(4) . . ? C17A C2A C25A 106.3(3) . . ? C4B C27B H27A 109.5 . . ? C4B C27B H27B 109.5 . . ? H27A C27B H27B 109.5 . . ? C4B C27B H27C 109.5 . . ? H27A C27B H27C 109.5 . . ? H27B C27B H27C 109.5 . . ? C4B C3B C2B 106.3(4) . . ? C4B C3B H3BA 110.5 . . ? C2B C3B H3BA 110.5 . . ? C4B C3B H3BB 110.5 . . ? C2B C3B H3BB 110.5 . . ? H3BA C3B H3BB 108.7 . . ? C6B C5B C10B 122.0(4) . . ? C6B C5B N1B 120.7(3) . . ? C10B C5B N1B 117.3(4) . . ? C23B C25B C24B 107.2(3) . . ? C23B C25B C2B 109.9(3) . . ? C24B C25B C2B 111.5(4) . . ? C23B C25B H25A 109.4 . . ? C24B C25B H25A 109.4 . . ? C2B C25B H25A 109.4 . . ? C18B C17B C22B 108.6(4) . . ? C18B C17B C2B 109.1(4) . . ? C22B C17B C2B 113.1(3) . . ? C18B C17B H17B 108.7 . . ? C22B C17B H17B 108.7 . . ? C2B C17B H17B 108.7 . . ? C1B C2B C17B 116.4(4) . . ? C1B C2B C3B 102.7(3) . . ? C17B C2B C3B 110.6(3) . . ? C1B C2B C25B 107.6(3) . . ? C17B C2B C25B 106.4(3) . . ? C3B C2B C25B 113.4(4) . . ? C7A C6A C5A 117.0(4) . . ? C7A C6A C14A 119.5(4) . . ? C5A C6A C14A 123.2(4) . . ? C8A C7A C6A 121.9(4) . . ? C8A C7A H7AA 119.0 . . ? C6A C7A H7AA 119.0 . . ? C17B C18B C19B 109.7(3) . . ? C17B C18B H18A 109.7 . . ? C19B C18B H18A 109.7 . . ? C17B C18B H18B 109.7 . . ? C19B C18B H18B 109.7 . . ? H18A C18B H18B 108.2 . . ? C8A C9A C10A 121.9(4) . . ? C8A C9A H9AA 119.0 . . ? C10A C9A H9AA 119.0 . . ? C7A C8A C9A 119.4(5) . . ? C7A C8A H8AA 120.3 . . ? C9A C8A H8AA 120.3 . . ? C7B C8B C9B 119.9(4) . . ? C7B C8B H8BA 120.1 . . ? C9B C8B H8BA 120.1 . . ? C21A C24A C25A 110.1(4) . . ? C21A C24A H24A 109.6 . . ? C25A C24A H24A 109.6 . . ? C21A C24A H24B 109.6 . . ? C25A C24A H24B 109.6 . . ? H24A C24A H24B 108.2 . . ? C23A C25A C24A 107.7(4) . . ? C23A C25A C2A 109.9(4) . . ? C24A C25A C2A 111.1(3) . . ? C23A C25A H25B 109.3 . . ? C24A C25A H25B 109.3 . . ? C2A C25A H25B 109.3 . . ? C21B C22B C17B 108.6(4) . . ? C21B C22B H22A 110.0 . . ? C17B C22B H22A 110.0 . . ? C21B C22B H22B 110.0 . . ? C17B C22B H22B 110.0 . . ? H22A C22B H22B 108.3 . . ? C18B C19B C20B 108.7(4) . . ? C18B C19B C23B 110.1(3) . . ? C20B C19B C23B 108.2(3) . . ? C18B C19B H19A 109.9 . . ? C20B C19B H19A 109.9 . . ? C23B C19B H19A 109.9 . . ? C9B C10B C5B 116.6(4) . . ? C9B C10B C11B 120.2(4) . . ? C5B C10B C11B 122.9(4) . . ? C11A C12A H12A 109.5 . . ? C11A C12A H12B 109.5 . . ? H12A C12A H12B 109.5 . . ? C11A C12A H12C 109.5 . . ? H12A C12A H12C 109.5 . . ? H12B C12A H12C 109.5 . . ? N1B C4B C26B 112.0(3) . . ? N1B C4B C27B 110.7(4) . . ? C26B C4B C27B 108.1(3) . . ? N1B C4B C3B 100.7(3) . . ? C26B C4B C3B 113.1(4) . . ? C27B C4B C3B 112.2(3) . . ? C8B C9B C10B 122.0(4) . . ? C8B C9B H9BA 119.0 . . ? C10B C9B H9BA 119.0 . . ? C10B C11B C12B 113.9(3) . . ? C10B C11B C13B 110.1(4) . . ? C12B C11B C13B 109.8(3) . . ? C10B C11B H11B 107.6 . . ? C12B C11B H11B 107.6 . . ? C13B C11B H11B 107.6 . . ? C11A C13A H13A 109.5 . . ? C11A C13A H13B 109.5 . . ? H13A C13A H13B 109.5 . . ? C11A C13A H13C 109.5 . . ? H13A C13A H13C 109.5 . . ? H13B C13A H13C 109.5 . . ? C25B C24B C21B 110.2(3) . . ? C25B C24B H24C 109.6 . . ? C21B C24B H24C 109.6 . . ? C25B C24B H24D 109.6 . . ? C21B C24B H24D 109.6 . . ? H24C C24B H24D 108.1 . . ? C26A C4A C3A 113.9(4) . . ? C26A C4A N1A 109.7(4) . . ? C3A C4A N1A 100.5(3) . . ? C26A C4A C27A 108.9(3) . . ? C3A C4A C27A 111.5(4) . . ? N1A C4A C27A 112.1(4) . . ? C6A C14A C16A 113.0(3) . . ? C6A C14A C15A 108.2(4) . . ? C16A C14A C15A 110.0(4) . . ? C6A C14A H14B 108.5 . . ? C16A C14A H14B 108.5 . . ? C15A C14A H14B 108.5 . . ? C8B C7B C6B 121.4(5) . . ? C8B C7B H7BA 119.3 . . ? C6B C7B H7BA 119.3 . . ? C25B C23B C19B 109.9(4) . . ? C25B C23B H23A 109.7 . . ? C19B C23B H23A 109.7 . . ? C25B C23B H23B 109.7 . . ? C19B C23B H23B 109.7 . . ? H23A C23B H23B 108.2 . . ? C14A C16A H16A 109.5 . . ? C14A C16A H16B 109.5 . . ? H16A C16A H16B 109.5 . . ? C14A C16A H16C 109.5 . . ? H16A C16A H16C 109.5 . . ? H16B C16A H16C 109.5 . . ? C4A C26A H26A 109.5 . . ? C4A C26A H26B 109.5 . . ? H26A C26A H26B 109.5 . . ? C4A C26A H26C 109.5 . . ? H26A C26A H26C 109.5 . . ? H26B C26A H26C 109.5 . . ? C11B C13B H13D 109.5 . . ? C11B C13B H13E 109.5 . . ? H13D C13B H13E 109.5 . . ? C11B C13B H13F 109.5 . . ? H13D C13B H13F 109.5 . . ? H13E C13B H13F 109.5 . . ? C21B C20B C19B 109.7(4) . . ? C21B C20B H20A 109.7 . . ? C19B C20B H20A 109.7 . . ? C21B C20B H20B 109.7 . . ? C19B C20B H20B 109.7 . . ? H20A C20B H20B 108.2 . . ? C14A C15A H15A 109.5 . . ? C14A C15A H15B 109.5 . . ? H15A C15A H15B 109.5 . . ? C14A C15A H15C 109.5 . . ? H15A C15A H15C 109.5 . . ? H15B C15A H15C 109.5 . . ? C21A C22A C17A 109.9(4) . . ? C21A C22A H22C 109.7 . . ? C17A C22A H22C 109.7 . . ? C21A C22A H22D 109.7 . . ? C17A C22A H22D 109.7 . . ? H22C C22A H22D 108.2 . . ? C22A C21A C24A 109.1(3) . . ? C22A C21A C20A 109.3(4) . . ? C24A C21A C20A 110.2(4) . . ? C22A C21A H21A 109.4 . . ? C24A C21A H21A 109.4 . . ? C20A C21A H21A 109.4 . . ? C20B C21B C22B 110.3(4) . . ? C20B C21B C24B 109.9(4) . . ? C22B C21B C24B 109.2(3) . . ? C20B C21B H21B 109.2 . . ? C22B C21B H21B 109.2 . . ? C24B C21B H21B 109.2 . . ? C4B C26B H26D 109.5 . . ? C4B C26B H26E 109.5 . . ? H26D C26B H26E 109.5 . . ? C4B C26B H26F 109.5 . . ? H26D C26B H26F 109.5 . . ? H26E C26B H26F 109.5 . . ? C14B C15B H15D 109.5 . . ? C14B C15B H15E 109.5 . . ? H15D C15B H15E 109.5 . . ? C14B C15B H15F 109.5 . . ? H15D C15B H15F 109.5 . . ? H15E C15B H15F 109.5 . . ? C4A C27A H27D 109.5 . . ? C4A C27A H27E 109.5 . . ? H27D C27A H27E 109.5 . . ? C4A C27A H27F 109.5 . . ? H27D C27A H27F 109.5 . . ? H27E C27A H27F 109.5 . . ? C19A C18A C17A 110.3(4) . . ? C19A C18A H18C 109.6 . . ? C17A C18A H18C 109.6 . . ? C19A C18A H18D 109.6 . . ? C17A C18A H18D 109.6 . . ? H18C C18A H18D 108.1 . . ? C25A C23A C19A 110.5(4) . . ? C25A C23A H23C 109.5 . . ? C19A C23A H23C 109.5 . . ? C25A C23A H23D 109.5 . . ? C19A C23A H23D 109.5 . . ? H23C C23A H23D 108.1 . . ? C11B C12B H12D 109.5 . . ? C11B C12B H12E 109.5 . . ? H12D C12B H12E 109.5 . . ? C11B C12B H12F 109.5 . . ? H12D C12B H12F 109.5 . . ? H12E C12B H12F 109.5 . . ? C21A C20A C19A 109.1(4) . . ? C21A C20A H20C 109.9 . . ? C19A C20A H20C 109.9 . . ? C21A C20A H20D 109.9 . . ? C19A C20A H20D 109.9 . . ? H20C C20A H20D 108.3 . . ? C14B C16B H16D 109.5 . . ? C14B C16B H16E 109.5 . . ? H16D C16B H16E 109.5 . . ? C14B C16B H16F 109.5 . . ? H16D C16B H16F 109.5 . . ? H16E C16B H16F 109.5 . . ? C23A C19A C18A 110.1(4) . . ? C23A C19A C20A 108.6(4) . . ? C18A C19A C20A 108.9(4) . . ? C23A C19A H19B 109.7 . . ? C18A C19A H19B 109.7 . . ? C20A C19A H19B 109.7 . . ? Cl1 C29 Cl2 112.4(4) . . ? Cl1 C29 H29A 109.1 . . ? Cl2 C29 H29A 109.1 . . ? Cl1 C29 H29B 109.1 . . ? Cl2 C29 H29B 109.1 . . ? H29A C29 H29B 107.9 . . ? 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 C5A N1A C1A C2A 175.7(3) . . . . ? C4A N1A C1A C2A -0.4(4) . . . . ? C5A N1A C1A Au1A -2.2(5) . . . . ? C4A N1A C1A Au1A -178.4(2) . . . . ? C5B N1B C1B C2B 172.6(3) . . . . ? C4B N1B C1B C2B -5.1(5) . . . . ? C5B N1B C1B Au1B -4.4(5) . . . . ? C4B N1B C1B Au1B 177.8(2) . . . . ? C7B C6B C14B C15B 67.5(5) . . . . ? C5B C6B C14B C15B -108.0(5) . . . . ? C7B C6B C14B C16B -55.1(6) . . . . ? C5B C6B C14B C16B 129.3(5) . . . . ? C13A C11A C10A C9A -66.8(5) . . . . ? C12A C11A C10A C9A 56.6(6) . . . . ? C13A C11A C10A C5A 107.0(5) . . . . ? C12A C11A C10A C5A -129.5(5) . . . . ? C9A C10A C5A C6A 4.6(6) . . . . ? C11A C10A C5A C6A -169.3(4) . . . . ? C9A C10A C5A N1A -172.2(4) . . . . ? C11A C10A C5A N1A 13.8(6) . . . . ? C1A N1A C5A C10A -86.4(5) . . . . ? C4A N1A C5A C10A 89.6(5) . . . . ? C1A N1A C5A C6A 96.7(5) . . . . ? C4A N1A C5A C6A -87.4(4) . . . . ? N1A C1A C2A C3A 13.7(4) . . . . ? Au1A C1A C2A C3A -168.5(3) . . . . ? N1A C1A C2A C17A 132.7(3) . . . . ? Au1A C1A C2A C17A -49.6(5) . . . . ? N1A C1A C2A C25A -107.7(4) . . . . ? Au1A C1A C2A C25A 70.0(4) . . . . ? C4A C3A C2A C1A -21.8(4) . . . . ? C4A C3A C2A C17A -142.7(4) . . . . ? C4A C3A C2A C25A 98.3(5) . . . . ? C18A C17A C2A C1A -175.3(3) . . . . ? C22A C17A C2A C1A 65.0(5) . . . . ? C18A C17A C2A C3A -60.8(4) . . . . ? C22A C17A C2A C3A 179.5(4) . . . . ? C18A C17A C2A C25A 62.3(5) . . . . ? C22A C17A C2A C25A -57.4(5) . . . . ? C7B C6B C5B C10B -5.6(7) . . . . ? C14B C6B C5B C10B 170.0(4) . . . . ? C7B C6B C5B N1B 173.7(4) . . . . ? C14B C6B C5B N1B -10.7(7) . . . . ? C1B N1B C5B C6B 92.5(5) . . . . ? C4B N1B C5B C6B -89.8(5) . . . . ? C1B N1B C5B C10B -88.1(5) . . . . ? C4B N1B C5B C10B 89.6(4) . . . . ? N1B C1B C2B C17B 137.7(3) . . . . ? Au1B C1B C2B C17B -45.7(5) . . . . ? N1B C1B C2B C3B 16.8(4) . . . . ? Au1B C1B C2B C3B -166.6(3) . . . . ? N1B C1B C2B C25B -103.1(4) . . . . ? Au1B C1B C2B C25B 73.6(4) . . . . ? C18B C17B C2B C1B -176.9(3) . . . . ? C22B C17B C2B C1B 62.2(5) . . . . ? C18B C17B C2B C3B -60.2(5) . . . . ? C22B C17B C2B C3B 178.8(4) . . . . ? C18B C17B C2B C25B 63.3(4) . . . . ? C22B C17B C2B C25B -57.6(5) . . . . ? C4B C3B C2B C1B -22.0(5) . . . . ? C4B C3B C2B C17B -146.8(4) . . . . ? C4B C3B C2B C25B 93.8(4) . . . . ? C23B C25B C2B C1B 172.3(3) . . . . ? C24B C25B C2B C1B -68.9(4) . . . . ? C23B C25B C2B C17B -62.3(5) . . . . ? C24B C25B C2B C17B 56.5(5) . . . . ? C23B C25B C2B C3B 59.5(4) . . . . ? C24B C25B C2B C3B 178.2(4) . . . . ? C10A C5A C6A C7A -3.9(6) . . . . ? N1A C5A C6A C7A 173.0(4) . . . . ? C10A C5A C6A C14A 170.0(4) . . . . ? N1A C5A C6A C14A -13.1(6) . . . . ? C5A C6A C7A C8A -0.9(7) . . . . ? C14A C6A C7A C8A -175.0(4) . . . . ? C22B C17B C18B C19B 61.1(5) . . . . ? C2B C17B C18B C19B -62.6(4) . . . . ? C5A C10A C9A C8A -0.7(7) . . . . ? C11A C10A C9A C8A 173.5(4) . . . . ? C6A C7A C8A C9A 4.6(7) . . . . ? C10A C9A C8A C7A -3.8(7) . . . . ? C21A C24A C25A C23A 59.6(4) . . . . ? C21A C24A C25A C2A -60.8(5) . . . . ? C1A C2A C25A C23A 174.8(3) . . . . ? C3A C2A C25A C23A 59.6(5) . . . . ? C17A C2A C25A C23A -61.7(5) . . . . ? C1A C2A C25A C24A -66.1(5) . . . . ? C3A C2A C25A C24A 178.8(4) . . . . ? C17A C2A C25A C24A 57.5(5) . . . . ? C18B C17B C22B C21B -60.6(4) . . . . ? C2B C17B C22B C21B 60.6(5) . . . . ? C17B C18B C19B C20B -59.9(4) . . . . ? C17B C18B C19B C23B 58.4(5) . . . . ? C6B C5B C10B C9B 6.1(6) . . . . ? N1B C5B C10B C9B -173.3(4) . . . . ? C6B C5B C10B C11B -168.0(4) . . . . ? N1B C5B C10B C11B 12.6(6) . . . . ? C1B N1B C4B C26B 111.2(4) . . . . ? C5B N1B C4B C26B -66.5(5) . . . . ? C1B N1B C4B C27B -128.0(4) . . . . ? C5B N1B C4B C27B 54.2(4) . . . . ? C1B N1B C4B C3B -9.2(4) . . . . ? C5B N1B C4B C3B 173.1(3) . . . . ? C2B C3B C4B N1B 18.8(4) . . . . ? C2B C3B C4B C26B -100.8(4) . . . . ? C2B C3B C4B C27B 136.5(4) . . . . ? C7B C8B C9B C10B -3.4(7) . . . . ? C5B C10B C9B C8B -1.5(7) . . . . ? C11B C10B C9B C8B 172.8(4) . . . . ? C9B C10B C11B C12B 55.6(6) . . . . ? C5B C10B C11B C12B -130.4(5) . . . . ? C9B C10B C11B C13B -68.3(5) . . . . ? C5B C10B C11B C13B 105.7(5) . . . . ? C23B C25B C24B C21B 60.4(5) . . . . ? C2B C25B C24B C21B -60.0(5) . . . . ? C2A C3A C4A C26A -96.4(4) . . . . ? C2A C3A C4A N1A 20.8(4) . . . . ? C2A C3A C4A C27A 139.9(4) . . . . ? C1A N1A C4A C26A 106.9(4) . . . . ? C5A N1A C4A C26A -69.4(4) . . . . ? C1A N1A C4A C3A -13.3(4) . . . . ? C5A N1A C4A C3A 170.4(3) . . . . ? C1A N1A C4A C27A -131.9(4) . . . . ? C5A N1A C4A C27A 51.8(5) . . . . ? C7A C6A C14A C16A -53.4(6) . . . . ? C5A C6A C14A C16A 132.8(5) . . . . ? C7A C6A C14A C15A 68.7(5) . . . . ? C5A C6A C14A C15A -105.1(5) . . . . ? C9B C8B C7B C6B 4.0(7) . . . . ? C5B C6B C7B C8B 0.5(7) . . . . ? C14B C6B C7B C8B -175.3(4) . . . . ? C24B C25B C23B C19B -61.5(4) . . . . ? C2B C25B C23B C19B 59.8(4) . . . . ? C18B C19B C23B C25B -57.1(5) . . . . ? C20B C19B C23B C25B 61.6(5) . . . . ? C18B C19B C20B C21B 59.5(4) . . . . ? C23B C19B C20B C21B -60.1(5) . . . . ? C18A C17A C22A C21A -60.0(5) . . . . ? C2A C17A C22A C21A 60.1(5) . . . . ? C17A C22A C21A C24A -59.6(5) . . . . ? C17A C22A C21A C20A 61.0(5) . . . . ? C25A C24A C21A C22A 60.3(5) . . . . ? C25A C24A C21A C20A -59.7(5) . . . . ? C19B C20B C21B C22B -60.6(5) . . . . ? C19B C20B C21B C24B 59.8(4) . . . . ? C17B C22B C21B C20B 61.2(4) . . . . ? C17B C22B C21B C24B -59.6(5) . . . . ? C25B C24B C21B C20B -60.7(5) . . . . ? C25B C24B C21B C22B 60.4(5) . . . . ? C22A C17A C18A C19A 60.0(4) . . . . ? C2A C17A C18A C19A -62.0(4) . . . . ? C24A C25A C23A C19A -61.4(4) . . . . ? C2A C25A C23A C19A 59.8(4) . . . . ? C22A C21A C20A C19A -60.7(5) . . . . ? C24A C21A C20A C19A 59.2(5) . . . . ? C25A C23A C19A C18A -57.1(5) . . . . ? C25A C23A C19A C20A 62.0(5) . . . . ? C17A C18A C19A C23A 58.3(5) . . . . ? C17A C18A C19A C20A -60.6(5) . . . . ? C21A C20A C19A C23A -59.6(5) . . . . ? C21A C20A C19A C18A 60.3(5) . . . . ? _diffrn_measured_fraction_theta_max 0.997 _diffrn_reflns_theta_full 26.00 _diffrn_measured_fraction_theta_full 0.997 _refine_diff_density_max 0.813 _refine_diff_density_min -0.818 _refine_diff_density_rms 0.101 _iucr_refine_instructions_details ; TITL a in P-1 CELL 0.71073 11.3982 11.7134 20.4073 100.850 97.045 94.389 ZERR 2.00 0.0004 0.0005 0.0006 0.003 0.003 0.003 LATT 1 SFAC C H N AU CL UNIT 114 160 8 4 4 MERG 2 OMIT -2.00 52.00 FMAP 2 PLAN 50 SIZE 0.190 0.330 0.350 BOND BOND $H ACTA CONF L.S. 8 WGHT 0.026000 0.200000 FVAR 0.07599 AU1A 4 0.413866 0.536776 0.332520 11.00000 0.01295 0.01288 = 0.01853 0.00494 0.00278 -0.00025 AU1B 4 0.850726 1.013208 0.168878 11.00000 0.01656 0.01327 = 0.01796 0.00150 0.00481 -0.00079 N1B 3 0.618064 0.987211 0.214131 11.00000 0.01455 0.01065 = 0.01206 0.00355 0.00396 -0.00041 N1A 3 0.152895 0.501077 0.306584 11.00000 0.01465 0.00802 = 0.02024 0.00116 0.00101 -0.00372 C1A 1 0.248189 0.458838 0.331935 11.00000 0.01937 0.01515 = 0.00982 -0.00294 0.00225 -0.00042 C28A 1 0.580708 0.611935 0.337211 11.00000 0.01832 0.02087 = 0.01796 0.00684 0.00424 0.00186 C1B 1 0.689147 0.933533 0.176044 11.00000 0.02010 0.01275 = 0.01304 0.00807 -0.00094 0.00291 N2A 3 0.675905 0.650231 0.342034 11.00000 0.02018 0.03344 = 0.02962 0.00759 0.00396 -0.00645 C6B 1 0.625481 1.203219 0.233678 11.00000 0.01414 0.01836 = 0.01926 -0.00026 0.00487 0.00361 C14B 1 0.580983 1.202523 0.159707 11.00000 0.02863 0.01175 = 0.02246 0.00609 -0.00047 0.00520 AFIX 13 H14A 2 0.561977 1.121071 0.135976 11.00000 -1.20000 AFIX 0 C28B 1 1.009428 1.091724 0.161899 11.00000 0.02741 0.02249 = 0.02522 -0.00160 0.00812 -0.00399 C11A 1 0.181786 0.731999 0.399233 11.00000 0.02569 0.02007 = 0.01877 0.00213 0.00519 0.00288 AFIX 13 H11A 2 0.181052 0.654509 0.410846 11.00000 -1.20000 AFIX 0 C10A 1 0.156383 0.715396 0.322662 11.00000 0.01085 0.01637 = 0.02277 0.00372 0.00214 0.00042 C3A 1 0.076773 0.324517 0.329969 11.00000 0.01846 0.01443 = 0.02606 0.00314 0.00232 -0.00607 AFIX 23 H3AA 2 0.067188 0.262274 0.290368 11.00000 -1.20000 H3AB 2 0.031021 0.299792 0.362816 11.00000 -1.20000 AFIX 0 C5A 1 0.155603 0.606977 0.279307 11.00000 0.01004 0.01283 = 0.02184 0.00365 0.00232 0.00039 C17A 1 0.280829 0.246223 0.338006 11.00000 0.01962 0.01329 = 0.02095 -0.00037 0.00271 0.00403 AFIX 13 H17A 2 0.272077 0.226659 0.288689 11.00000 -1.20000 AFIX 0 C2A 1 0.210611 0.353088 0.360201 11.00000 0.01939 0.01425 = 0.01652 0.00380 0.00329 -0.00248 C27B 1 0.398663 0.996932 0.199361 11.00000 0.01556 0.01774 = 0.03063 0.00187 0.00372 0.00171 AFIX 137 H27A 2 0.403512 1.063082 0.235748 11.00000 -1.50000 H27B 2 0.323392 0.951421 0.195000 11.00000 -1.50000 H27C 2 0.406170 1.023511 0.158206 11.00000 -1.50000 AFIX 0 C3B 1 0.499736 0.817663 0.156032 11.00000 0.01619 0.00918 = 0.02674 -0.00067 0.00288 -0.00295 AFIX 23 H3BA 2 0.452738 0.829307 0.115308 11.00000 -1.20000 H3BB 2 0.467257 0.746216 0.167564 11.00000 -1.20000 AFIX 0 C5B 1 0.651456 1.102090 0.257076 11.00000 0.01518 0.01009 = 0.01597 -0.00296 0.00410 -0.00114 C25B 1 0.696892 0.725082 0.185362 11.00000 0.01801 0.00975 = 0.01228 0.00386 0.00043 0.00058 AFIX 13 H25A 2 0.695961 0.752134 0.233737 11.00000 -1.20000 AFIX 0 C17B 1 0.642664 0.765598 0.070288 11.00000 0.02268 0.01555 = 0.01108 0.00246 0.00183 -0.00057 AFIX 13 H17B 2 0.605534 0.818338 0.043887 11.00000 -1.20000 AFIX 0 C2B 1 0.632884 0.810458 0.145436 11.00000 0.01559 0.01623 = 0.01262 0.00096 0.00119 0.00039 C6A 1 0.151506 0.597243 0.208913 11.00000 0.01219 0.01455 = 0.02069 0.00628 0.00370 -0.00285 C7A 1 0.140853 0.699160 0.183879 11.00000 0.01698 0.03206 = 0.02170 0.00917 0.00328 0.00621 AFIX 43 H7AA 2 0.138998 0.695760 0.137860 11.00000 -1.20000 AFIX 0 C18B 1 0.575338 0.643307 0.047138 11.00000 0.02538 0.01588 = 0.01983 -0.00235 -0.00308 -0.00110 AFIX 23 H18A 2 0.577171 0.616158 -0.000624 11.00000 -1.20000 H18B 2 0.492974 0.646315 0.054316 11.00000 -1.20000 AFIX 0 C9A 1 0.144317 0.811921 0.294118 11.00000 0.01542 0.00946 = 0.03577 0.00565 0.00392 -0.00108 AFIX 43 H9AA 2 0.143723 0.884428 0.321994 11.00000 -1.20000 AFIX 0 C8A 1 0.133018 0.804349 0.225048 11.00000 0.01182 0.02048 = 0.03693 0.01591 -0.00111 -0.00187 AFIX 43 H8AA 2 0.120226 0.870070 0.206772 11.00000 -1.20000 AFIX 0 C8B 1 0.697081 1.314565 0.345053 11.00000 0.02264 0.01185 = 0.02466 -0.00400 0.00954 -0.00612 AFIX 43 H8BA 2 0.707600 1.385656 0.375466 11.00000 -1.20000 AFIX 0 C24A 1 0.364911 0.406376 0.466623 11.00000 0.02528 0.02345 = 0.01378 0.00458 0.00129 -0.00475 AFIX 23 H24A 2 0.398665 0.472722 0.450541 11.00000 -1.20000 H24B 2 0.375491 0.425648 0.515473 11.00000 -1.20000 AFIX 0 C25A 1 0.231460 0.381428 0.439363 11.00000 0.02289 0.02063 = 0.01575 0.00033 0.00506 0.00287 AFIX 13 H25B 2 0.190859 0.449766 0.455726 11.00000 -1.20000 AFIX 0 C22B 1 0.771759 0.758927 0.056369 11.00000 0.02468 0.01388 = 0.01907 -0.00012 0.00650 -0.00477 AFIX 23 H22A 2 0.773310 0.731737 0.008583 11.00000 -1.20000 H22B 2 0.815700 0.835771 0.069959 11.00000 -1.20000 AFIX 0 C19B 1 0.633370 0.557871 0.087239 11.00000 0.02692 0.00493 = 0.02593 -0.00391 0.00057 -0.00457 AFIX 13 H19A 2 0.590262 0.479724 0.072737 11.00000 -1.20000 AFIX 0 C10B 1 0.709926 1.106227 0.323303 11.00000 0.01660 0.01407 = 0.01911 0.00259 0.00950 -0.00036 C12A 1 0.086303 0.796973 0.434085 11.00000 0.02649 0.02893 = 0.02269 0.00127 0.00483 0.00316 AFIX 137 H12A 2 0.008775 0.761239 0.413197 11.00000 -1.50000 H12B 2 0.094358 0.877318 0.429792 11.00000 -1.50000 H12C 2 0.096390 0.792772 0.480941 11.00000 -1.50000 AFIX 0 C4B 1 0.498597 0.921931 0.213862 11.00000 0.01800 0.01032 = 0.02033 0.00155 0.00312 0.00098 C9B 1 0.729654 1.214718 0.365920 11.00000 0.01751 0.02074 = 0.01740 -0.00070 0.00365 -0.00088 AFIX 43 H9BA 2 0.765963 1.220492 0.409951 11.00000 -1.20000 AFIX 0 C11B 1 0.759778 1.001497 0.345528 11.00000 0.02423 0.01532 = 0.01784 0.00340 0.00025 -0.00036 AFIX 13 H11B 2 0.730049 0.932607 0.310411 11.00000 -1.20000 AFIX 0 C13A 1 0.304563 0.796404 0.424640 11.00000 0.02616 0.02259 = 0.02705 -0.00354 -0.00012 0.00343 AFIX 137 H13A 2 0.362543 0.755515 0.401894 11.00000 -1.50000 H13B 2 0.322581 0.800253 0.472256 11.00000 -1.50000 H13C 2 0.306122 0.874129 0.415818 11.00000 -1.50000 AFIX 0 C24B 1 0.825886 0.718005 0.171684 11.00000 0.01942 0.01557 = 0.02416 0.00205 -0.00040 0.00204 AFIX 23 H24C 2 0.863331 0.665555 0.197371 11.00000 -1.20000 H24D 2 0.869906 0.794725 0.186007 11.00000 -1.20000 AFIX 0 C4A 1 0.034918 0.435776 0.311323 11.00000 0.01635 0.01684 = 0.02554 0.00523 0.00360 -0.00202 C14A 1 0.170119 0.484780 0.161478 11.00000 0.02068 0.02305 = 0.01695 0.00383 0.00206 0.00528 AFIX 13 H14B 2 0.166856 0.420625 0.186077 11.00000 -1.20000 AFIX 0 C7B 1 0.648923 1.308771 0.279053 11.00000 0.01421 0.01932 = 0.02995 0.00620 0.00736 0.00110 AFIX 43 H7BA 2 0.631816 1.377216 0.264700 11.00000 -1.20000 AFIX 0 C23B 1 0.632680 0.601345 0.163107 11.00000 0.02251 0.01341 = 0.02144 0.00308 0.00258 0.00223 AFIX 23 H23A 2 0.551371 0.601692 0.172609 11.00000 -1.20000 H23B 2 0.672040 0.549047 0.188128 11.00000 -1.20000 AFIX 0 C16A 1 0.076445 0.453546 0.098898 11.00000 0.02774 0.03807 = 0.02466 -0.00559 -0.00098 0.01131 AFIX 137 H16A 2 -0.001392 0.452186 0.112327 11.00000 -1.50000 H16B 2 0.086781 0.377971 0.073686 11.00000 -1.50000 H16C 2 0.085092 0.510857 0.071362 11.00000 -1.50000 AFIX 0 N2B 3 1.101153 1.135414 0.158083 11.00000 0.03389 0.05366 = 0.04704 -0.00173 0.01650 -0.00763 C26A 1 -0.026626 0.507769 0.365004 11.00000 0.01662 0.02316 = 0.04663 0.00092 0.00835 -0.00371 AFIX 137 H26A 2 0.025905 0.526732 0.406906 11.00000 -1.50000 H26B 2 -0.097630 0.463317 0.370748 11.00000 -1.50000 H26C 2 -0.046820 0.578489 0.351086 11.00000 -1.50000 AFIX 0 C13B 1 0.895222 1.014915 0.351034 11.00000 0.02746 0.03242 = 0.02900 0.00635 -0.00303 0.00755 AFIX 137 H13D 2 0.918022 1.025304 0.308618 11.00000 -1.50000 H13E 2 0.925771 0.946106 0.362643 11.00000 -1.50000 H13F 2 0.926976 1.081768 0.385302 11.00000 -1.50000 AFIX 0 C20B 1 0.763760 0.553719 0.074429 11.00000 0.02715 0.01616 = 0.02584 -0.00230 0.00752 0.00669 AFIX 23 H20A 2 0.801505 0.500277 0.099261 11.00000 -1.20000 H20B 2 0.766418 0.525572 0.026842 11.00000 -1.20000 AFIX 0 C15A 1 0.294339 0.499383 0.140762 11.00000 0.02271 0.04192 = 0.02648 0.00651 0.00627 0.01191 AFIX 137 H15A 2 0.352955 0.513959 0.180180 11.00000 -1.50000 H15B 2 0.299930 0.564019 0.118149 11.00000 -1.50000 H15C 2 0.307927 0.429317 0.110985 11.00000 -1.50000 AFIX 0 CL2 5 0.333973 0.976163 0.011720 11.00000 0.09381 0.04194 = 0.03310 0.00777 0.01164 0.00384 CL1 5 0.125171 0.834019 0.029464 11.00000 0.16725 0.08954 = 0.07703 0.04269 0.01226 -0.04929 C22A 1 0.413750 0.271131 0.366313 11.00000 0.01974 0.01293 = 0.03110 0.00288 0.00563 0.00350 AFIX 23 H22C 2 0.454530 0.203437 0.351034 11.00000 -1.20000 H22D 2 0.448552 0.336634 0.349905 11.00000 -1.20000 AFIX 0 C21A 1 0.429176 0.299215 0.443209 11.00000 0.01953 0.01763 = 0.02755 0.00772 -0.00251 -0.00036 AFIX 13 H21A 2 0.513946 0.315994 0.460805 11.00000 -1.20000 AFIX 0 C21B 1 0.829154 0.673641 0.096546 11.00000 0.01738 0.01897 = 0.03047 0.00141 0.00752 0.00363 AFIX 13 H21B 2 0.912014 0.670105 0.088657 11.00000 -1.20000 AFIX 0 C26B 1 0.487539 0.886079 0.280894 11.00000 0.01840 0.01946 = 0.02641 0.00801 0.00558 -0.00189 AFIX 137 H26D 2 0.550107 0.839130 0.291152 11.00000 -1.50000 H26E 2 0.412009 0.841800 0.278050 11.00000 -1.50000 H26F 2 0.493522 0.954681 0.315782 11.00000 -1.50000 AFIX 0 C15B 1 0.679752 1.258387 0.128046 11.00000 0.03776 0.02121 = 0.02324 0.01240 0.00672 0.00461 AFIX 137 H15D 2 0.747388 1.214539 0.130574 11.00000 -1.50000 H15E 2 0.702120 1.337318 0.151968 11.00000 -1.50000 H15F 2 0.651761 1.258377 0.081718 11.00000 -1.50000 AFIX 0 C27A 1 -0.047911 0.410003 0.244247 11.00000 0.01431 0.02309 = 0.03608 0.00686 -0.00224 -0.00305 AFIX 137 H27D 2 -0.069900 0.482107 0.232897 11.00000 -1.50000 H27E 2 -0.117992 0.362268 0.248197 11.00000 -1.50000 H27F 2 -0.007822 0.369459 0.209553 11.00000 -1.50000 AFIX 0 C18A 1 0.229211 0.141571 0.364255 11.00000 0.02283 0.01799 = 0.03112 0.00618 0.00348 0.00163 AFIX 23 H18C 2 0.145552 0.123662 0.346465 11.00000 -1.20000 H18D 2 0.269669 0.073673 0.348926 11.00000 -1.20000 AFIX 0 C23A 1 0.182301 0.277253 0.466225 11.00000 0.02369 0.02763 = 0.01848 0.00477 0.00321 -0.00944 AFIX 23 H23C 2 0.097508 0.261392 0.451218 11.00000 -1.20000 H23D 2 0.194609 0.295553 0.515097 11.00000 -1.20000 AFIX 0 C12B 1 0.722553 0.978508 0.411776 11.00000 0.04096 0.02400 = 0.01915 0.00874 0.00186 -0.00069 AFIX 137 H12D 2 0.638917 0.984546 0.411150 11.00000 -1.50000 H12E 2 0.765861 1.035095 0.448707 11.00000 -1.50000 H12F 2 0.739521 0.901460 0.417042 11.00000 -1.50000 AFIX 0 C20A 1 0.377331 0.194076 0.468655 11.00000 0.02900 0.02696 = 0.03114 0.01539 -0.00206 -0.00461 AFIX 23 H20C 2 0.388227 0.210546 0.517529 11.00000 -1.20000 H20D 2 0.418091 0.126310 0.453495 11.00000 -1.20000 AFIX 0 C16B 1 0.469615 1.265403 0.151059 11.00000 0.03227 0.02351 = 0.04145 0.01152 -0.00633 0.00570 AFIX 137 H16D 2 0.407222 1.228037 0.169618 11.00000 -1.50000 H16E 2 0.445012 1.262331 0.103999 11.00000 -1.50000 H16F 2 0.486449 1.345454 0.174110 11.00000 -1.50000 AFIX 0 C19A 1 0.244029 0.168878 0.441299 11.00000 0.02935 0.02372 = 0.03341 0.01412 -0.00019 -0.00703 AFIX 13 H19B 2 0.209819 0.101959 0.457603 11.00000 -1.20000 AFIX 0 C29 1 0.182860 0.971040 0.020868 11.00000 0.09655 0.06625 = 0.03745 0.01940 0.02224 0.01315 AFIX 23 H29A 2 0.172583 1.028309 0.060219 11.00000 -1.20000 H29B 2 0.138781 0.991793 -0.018211 11.00000 -1.20000 HKLF 4 REM a in P-1 REM R1 = 0.0259 for 7075 Fo > 4sig(Fo) and 0.0343 for all 8283 data REM 598 parameters refined using 0 restraints END WGHT 0.0204 0.0000 REM Highest difference peak 0.813, deepest hole -0.818, 1-sigma level 0.101 Q1 1 0.3534 0.4819 0.3001 11.00000 0.05 0.81 Q2 1 0.4668 0.6032 0.3690 11.00000 0.05 0.74 Q3 1 0.0848 0.8355 0.0416 11.00000 0.05 0.72 Q4 1 0.8001 0.9504 0.1322 11.00000 0.05 0.72 Q5 1 0.9010 1.0788 0.2046 11.00000 0.05 0.69 Q6 1 0.8952 1.0251 0.2340 11.00000 0.05 0.63 Q7 1 0.1631 0.7581 0.0233 11.00000 0.05 0.62 Q8 1 0.7894 0.9976 0.1199 11.00000 0.05 0.61 Q9 1 0.9049 0.9943 0.1191 11.00000 0.05 0.58 Q10 1 0.4816 0.5469 0.3793 11.00000 0.05 0.52 Q11 1 0.3580 0.5493 0.3813 11.00000 0.05 0.48 Q12 1 0.7960 1.0391 0.2131 11.00000 0.05 0.46 Q13 1 0.3581 0.5342 0.2761 11.00000 0.05 0.46 Q14 1 0.4670 0.5014 0.2888 11.00000 0.05 0.45 Q15 1 0.4802 0.5869 0.3085 11.00000 0.05 0.45 Q16 1 1.0476 1.1132 0.1289 11.00000 0.05 0.43 Q17 1 0.0215 0.9401 0.5058 11.00000 0.05 0.42 Q18 1 0.3600 0.4380 0.3320 11.00000 0.05 0.41 Q19 1 0.7095 1.1172 0.2864 11.00000 0.05 0.40 Q20 1 0.6231 0.6657 0.3707 11.00000 0.05 0.40 Q21 1 0.3757 0.4964 0.2468 11.00000 0.05 0.39 Q22 1 0.3178 0.5427 0.3396 11.00000 0.05 0.38 Q23 1 0.1572 0.5425 0.2836 11.00000 0.05 0.38 Q24 1 0.6564 0.8669 0.1667 11.00000 0.05 0.38 Q25 1 0.7385 0.9420 0.1980 11.00000 0.05 0.37 Q26 1 0.2759 1.0345 0.1318 11.00000 0.05 0.37 Q27 1 0.6115 0.7422 0.0469 11.00000 0.05 0.37 Q28 1 0.6966 0.7843 0.1669 11.00000 0.05 0.36 Q29 1 0.2430 0.7862 0.4027 11.00000 0.05 0.36 Q30 1 0.5936 1.0874 0.1546 11.00000 0.05 0.36 Q31 1 0.7137 0.5242 -0.0042 11.00000 0.05 0.36 Q32 1 0.7934 0.6872 0.1296 11.00000 0.05 0.35 Q33 1 0.0224 0.8144 0.0817 11.00000 0.05 0.35 Q34 1 0.9228 1.1103 0.1663 11.00000 0.05 0.35 Q35 1 0.8293 0.7413 0.0906 11.00000 0.05 0.34 Q36 1 -0.0925 0.2938 0.2550 11.00000 0.05 0.34 Q37 1 0.4868 0.8611 0.1877 11.00000 0.05 0.34 Q38 1 0.2399 1.0395 0.0704 11.00000 0.05 0.34 Q39 1 0.7948 0.9323 0.1768 11.00000 0.05 0.34 Q40 1 0.0432 0.5181 0.4268 11.00000 0.05 0.34 Q41 1 0.6450 0.5904 0.1230 11.00000 0.05 0.33 Q42 1 0.1871 0.6143 0.2473 11.00000 0.05 0.33 Q43 1 0.3204 1.0772 0.0856 11.00000 0.05 0.33 Q44 1 0.3033 0.4586 0.3673 11.00000 0.05 0.33 Q45 1 0.7815 1.2884 0.1718 11.00000 0.05 0.33 Q46 1 0.0161 0.4136 0.2758 11.00000 0.05 0.33 Q47 1 0.2087 0.8981 0.0135 11.00000 0.05 0.33 Q48 1 0.4810 0.6437 0.0319 11.00000 0.05 0.32 Q49 1 0.4605 0.4814 0.3463 11.00000 0.05 0.32 Q50 1 -0.0132 0.8978 0.1672 11.00000 0.05 0.32 ; data_20a_[AdCAAC-Cl]AuCl2 _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'C27 H39 Cl N, Au Cl2' _chemical_formula_sum 'C27 H39 Au Cl3 N' _chemical_formula_weight 680.91 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' 'Cl' 'Cl' 0.1484 0.1585 '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' _space_group_crystal_system monoclinic _space_group_IT_number 14 _space_group_name_H-M_alt 'P 21/c' _space_group_name_Hall '-P 2ybc' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y-1/2, z-1/2' _cell_length_a 12.2146(3) _cell_length_b 19.9562(3) _cell_length_c 10.9345(2) _cell_angle_alpha 90.00 _cell_angle_beta 91.951(2) _cell_angle_gamma 90.00 _cell_volume 2663.82(9) _cell_formula_units_Z 4 _cell_measurement_temperature 140(2) _cell_measurement_reflns_used 11903 _cell_measurement_theta_min 3.1898 _cell_measurement_theta_max 32.6325 _exptl_crystal_description 'needle' _exptl_crystal_colour 'colorless' _exptl_crystal_size_max 0.55 _exptl_crystal_size_mid 0.16 _exptl_crystal_size_min 0.11 _exptl_crystal_density_meas 'not measured' _exptl_crystal_density_diffrn 1.698 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1352 _exptl_absorpt_coefficient_mu 5.840 _exptl_absorpt_correction_type 'multi-scan' _exptl_absorpt_correction_T_min 0.1415 _exptl_absorpt_correction_T_max 0.5660 _exptl_absorpt_process_details ; CrysAlisPro RED, Oxford Diffraction Ltd., Version 1.171.33.66 Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm. ; _exptl_special_details ; ? ; _diffrn_ambient_temperature 140(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type 'Mo-K\a' _diffrn_radiation_source 'Enhance (Mo) X-ray Source' _diffrn_radiation_monochromator 'graphite' _diffrn_measurement_device_type 'Oxford Diffraction Xcalibur 3/Sapphire3 CCD' _diffrn_measurement_method 'Thin slice \w scans' _diffrn_detector_area_resol_mean 16.0050 _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 40030 _diffrn_reflns_av_R_equivalents 0.0427 _diffrn_reflns_av_sigmaI/netI 0.0240 _diffrn_reflns_limit_h_min -15 _diffrn_reflns_limit_h_max 15 _diffrn_reflns_limit_k_min -24 _diffrn_reflns_limit_k_max 24 _diffrn_reflns_limit_l_min -13 _diffrn_reflns_limit_l_max 13 _diffrn_reflns_theta_min 3.20 _diffrn_reflns_theta_max 26.00 _reflns_number_total 5232 _reflns_number_gt 4666 _reflns_threshold_expression I>2sigma(I) _computing_data_collection ; CrysAlisPro, Agilent Technologies, Version 1.171.36.21 (release 14-08-2012 CrysAlis171 .NET) (compiled Sep 14 2012,17:21:16) ; _computing_cell_refinement ; CrysAlisPro, Agilent Technologies, Version 1.171.36.21 (release 14-08-2012 CrysAlis171 .NET) (compiled Sep 14 2012,17:21:16) ; _computing_data_reduction ; CrysAlisPro, Agilent Technologies, Version 1.171.36.21 (release 14-08-2012 CrysAlis171 .NET) (compiled Sep 14 2012,17:21:16) ; _computing_structure_solution 'SHELXS-97 (Sheldrick, 2008)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 2008)' _computing_molecular_graphics 'ORTEP (Johnson, 1976 and Farrugia, 1997)' _computing_publication_material 'SHELXL-97 (Sheldrick, 2008) and WINGX (Farrugia, 1999)' _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^)+(0.0200P)^2^+1.4000P] 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 5232 _refine_ls_number_parameters 295 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0262 _refine_ls_R_factor_gt 0.0209 _refine_ls_wR_factor_ref 0.0475 _refine_ls_wR_factor_gt 0.0455 _refine_ls_goodness_of_fit_ref 1.077 _refine_ls_restrained_S_all 1.077 _refine_ls_shift/su_max 0.004 _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 0.106905(10) 0.634241(6) 0.740306(10) 0.02257(5) Uani 1 1 d . . . Cl3 Cl 0.27284(7) 0.66972(4) 0.81351(7) 0.03056(18) Uani 1 1 d . . . Cl2 Cl -0.05920(7) 0.60557(4) 0.65908(8) 0.03394(19) Uani 1 1 d . . . Cl1 Cl 0.23642(6) 0.57114(4) 0.05676(6) 0.02502(16) Uani 1 1 d . . . C4 C 0.2458(2) 0.57997(14) 0.4177(2) 0.0168(6) Uani 1 1 d . . . N1 N 0.28490(19) 0.56813(11) 0.28744(19) 0.0141(5) Uani 1 1 d . . . C2 C 0.1003(2) 0.60183(14) 0.2561(2) 0.0148(6) Uani 1 1 d . . . C5 C 0.3959(2) 0.54778(14) 0.2583(2) 0.0159(6) Uani 1 1 d . . . C6 C 0.4732(2) 0.59747(14) 0.2335(2) 0.0164(6) Uani 1 1 d . . . C17 C 0.0818(2) 0.67914(13) 0.2365(2) 0.0167(6) Uani 1 1 d . . . H17A H 0.1471 0.7037 0.2657 0.020 Uiso 1 1 calc R . . C24 C -0.0305(2) 0.58450(14) 0.0666(3) 0.0210(6) Uani 1 1 d . . . H24A H 0.0287 0.5706 0.0154 0.025 Uiso 1 1 calc R . . H24B H -0.0966 0.5614 0.0386 0.025 Uiso 1 1 calc R . . C25 C -0.0029(2) 0.56556(14) 0.2010(2) 0.0187(6) Uani 1 1 d . . . H25A H 0.0071 0.5170 0.2075 0.022 Uiso 1 1 calc R . . C1 C 0.2082(2) 0.58003(13) 0.2067(2) 0.0157(6) Uani 1 1 d . . . C22 C 0.0565(2) 0.69639(14) 0.1010(2) 0.0195(6) Uani 1 1 d . . . H22A H 0.0467 0.7444 0.0922 0.023 Uiso 1 1 calc R . . H22B H 0.1175 0.6830 0.0521 0.023 Uiso 1 1 calc R . . C23 C -0.1004(2) 0.58712(15) 0.2767(3) 0.0229(7) Uani 1 1 d . . . H23A H -0.1657 0.5633 0.2483 0.027 Uiso 1 1 calc R . . H23B H -0.0861 0.5756 0.3619 0.027 Uiso 1 1 calc R . . C14 C 0.4496(2) 0.67196(14) 0.2280(2) 0.0199(6) Uani 1 1 d . . . H14A H 0.3740 0.6788 0.2526 0.024 Uiso 1 1 calc R . . C3 C 0.1226(2) 0.58166(14) 0.3919(2) 0.0177(6) Uani 1 1 d . . . H3A H 0.0889 0.6138 0.4454 0.021 Uiso 1 1 calc R . . H3B H 0.0914 0.5379 0.4072 0.021 Uiso 1 1 calc R . . C21 C -0.0474(2) 0.66028(14) 0.0553(3) 0.0210(6) Uani 1 1 d . . . H21A H -0.0625 0.6718 -0.0307 0.025 Uiso 1 1 calc R . . C19 C -0.1197(2) 0.66327(16) 0.2653(3) 0.0255(7) Uani 1 1 d . . . H19A H -0.1818 0.6763 0.3144 0.031 Uiso 1 1 calc R . . C10 C 0.4185(2) 0.47897(14) 0.2501(2) 0.0189(6) Uani 1 1 d . . . C9 C 0.5241(2) 0.46092(15) 0.2214(3) 0.0234(7) Uani 1 1 d . . . H9A H 0.5418 0.4157 0.2167 0.028 Uiso 1 1 calc R . . C18 C -0.0173(2) 0.70076(14) 0.3101(3) 0.0219(6) Uani 1 1 d . . . H18A H -0.0031 0.6914 0.3962 0.026 Uiso 1 1 calc R . . H18B H -0.0288 0.7486 0.3009 0.026 Uiso 1 1 calc R . . C28 C 0.2941(3) 0.64527(15) 0.4663(3) 0.0234(7) Uani 1 1 d . . . H28A H 0.2721 0.6814 0.4128 0.035 Uiso 1 1 calc R . . H28B H 0.3725 0.6421 0.4701 0.035 Uiso 1 1 calc R . . H28C H 0.2681 0.6536 0.5468 0.035 Uiso 1 1 calc R . . C27 C 0.2804(3) 0.52266(15) 0.5025(3) 0.0237(7) Uani 1 1 d . . . H27A H 0.2486 0.4816 0.4725 0.036 Uiso 1 1 calc R . . H27B H 0.2556 0.5315 0.5833 0.036 Uiso 1 1 calc R . . H27C H 0.3588 0.5188 0.5050 0.036 Uiso 1 1 calc R . . C11 C 0.3333(3) 0.42463(14) 0.2644(3) 0.0226(7) Uani 1 1 d . . . H11A H 0.2651 0.4460 0.2888 0.027 Uiso 1 1 calc R . . C13 C 0.3675(3) 0.37357(15) 0.3637(3) 0.0320(8) Uani 1 1 d . . . H13A H 0.3875 0.3968 0.4381 0.048 Uiso 1 1 calc R . . H13B H 0.4290 0.3481 0.3371 0.048 Uiso 1 1 calc R . . H13C H 0.3074 0.3439 0.3781 0.048 Uiso 1 1 calc R . . C7 C 0.5777(2) 0.57559(16) 0.2052(3) 0.0231(7) Uani 1 1 d . . . H7A H 0.6316 0.6071 0.1897 0.028 Uiso 1 1 calc R . . C12 C 0.3105(3) 0.38859(16) 0.1427(3) 0.0305(7) Uani 1 1 d . . . H12A H 0.2889 0.4207 0.0811 0.046 Uiso 1 1 calc R . . H12B H 0.2527 0.3566 0.1520 0.046 Uiso 1 1 calc R . . H12C H 0.3756 0.3659 0.1186 0.046 Uiso 1 1 calc R . . C16 C 0.5250(3) 0.71204(15) 0.3159(3) 0.0260(7) Uani 1 1 d . . . H16A H 0.5231 0.6929 0.3963 0.039 Uiso 1 1 calc R . . H16B H 0.5006 0.7577 0.3186 0.039 Uiso 1 1 calc R . . H16C H 0.5986 0.7106 0.2879 0.039 Uiso 1 1 calc R . . C8 C 0.6033(2) 0.50792(16) 0.1996(3) 0.0246(7) Uani 1 1 d . . . H8A H 0.6737 0.4944 0.1811 0.030 Uiso 1 1 calc R . . C20 C -0.1441(2) 0.68111(16) 0.1305(3) 0.0253(7) Uani 1 1 d . . . H20A H -0.1563 0.7290 0.1224 0.030 Uiso 1 1 calc R . . H20B H -0.2097 0.6581 0.1010 0.030 Uiso 1 1 calc R . . C15 C 0.4588(3) 0.69889(16) 0.0976(3) 0.0283(7) Uani 1 1 d . . . H15A H 0.4123 0.6732 0.0428 0.042 Uiso 1 1 calc R . . H15B H 0.5333 0.6953 0.0732 0.042 Uiso 1 1 calc R . . H15C H 0.4365 0.7450 0.0952 0.042 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 0.02843(8) 0.01903(7) 0.02065(7) 0.00162(4) 0.00649(5) 0.00330(5) Cl3 0.0310(5) 0.0360(5) 0.0246(4) 0.0005(3) -0.0010(3) 0.0071(3) Cl2 0.0311(5) 0.0290(4) 0.0421(5) -0.0002(4) 0.0066(4) -0.0082(3) Cl1 0.0236(4) 0.0376(4) 0.0138(3) -0.0019(3) 0.0008(3) 0.0052(3) C4 0.0203(16) 0.0201(15) 0.0101(13) -0.0016(10) 0.0025(11) -0.0004(11) N1 0.0158(13) 0.0130(11) 0.0135(11) 0.0001(9) 0.0009(9) 0.0012(9) C2 0.0142(14) 0.0160(14) 0.0142(13) 0.0018(11) 0.0014(11) -0.0023(11) C5 0.0151(15) 0.0218(15) 0.0106(13) -0.0007(11) -0.0002(11) 0.0024(11) C6 0.0176(15) 0.0216(15) 0.0099(13) -0.0007(11) -0.0005(11) -0.0019(11) C17 0.0194(16) 0.0117(14) 0.0192(14) -0.0002(10) 0.0008(12) -0.0031(11) C24 0.0196(16) 0.0223(16) 0.0209(15) -0.0021(12) -0.0033(12) -0.0024(12) C25 0.0188(16) 0.0165(14) 0.0208(15) 0.0037(11) -0.0008(12) -0.0045(11) C1 0.0195(16) 0.0158(14) 0.0118(13) -0.0010(10) 0.0012(11) -0.0024(11) C22 0.0238(17) 0.0138(14) 0.0209(15) 0.0006(11) 0.0013(12) -0.0001(12) C23 0.0128(15) 0.0315(18) 0.0242(16) 0.0041(12) -0.0014(12) -0.0074(12) C14 0.0186(16) 0.0213(16) 0.0200(15) 0.0027(12) 0.0040(12) -0.0026(12) C3 0.0191(16) 0.0201(15) 0.0141(14) 0.0017(11) 0.0040(11) -0.0019(11) C21 0.0221(16) 0.0213(15) 0.0195(15) 0.0025(12) -0.0034(12) 0.0026(12) C19 0.0177(17) 0.0313(18) 0.0278(17) -0.0004(13) 0.0037(13) 0.0063(13) C10 0.0198(16) 0.0222(16) 0.0143(14) -0.0003(11) -0.0026(12) 0.0009(12) C9 0.0220(17) 0.0227(16) 0.0252(16) -0.0058(12) -0.0033(13) 0.0074(13) C18 0.0268(17) 0.0185(15) 0.0205(15) -0.0015(12) 0.0010(13) 0.0038(12) C28 0.0249(17) 0.0315(18) 0.0138(14) -0.0041(12) 0.0035(12) -0.0047(13) C27 0.0243(17) 0.0314(18) 0.0154(14) 0.0050(12) 0.0000(12) 0.0041(13) C11 0.0218(17) 0.0178(15) 0.0282(16) -0.0029(12) -0.0007(13) 0.0007(12) C13 0.033(2) 0.0236(17) 0.039(2) 0.0068(14) -0.0009(15) 0.0016(14) C7 0.0165(16) 0.0315(18) 0.0213(15) -0.0003(12) 0.0007(12) -0.0048(13) C12 0.0280(19) 0.0241(17) 0.0392(19) -0.0107(14) -0.0037(15) -0.0006(14) C16 0.0300(18) 0.0221(16) 0.0259(16) -0.0027(12) 0.0030(14) -0.0071(13) C8 0.0157(16) 0.0346(18) 0.0237(16) -0.0047(13) 0.0038(12) 0.0057(13) C20 0.0190(17) 0.0279(17) 0.0288(17) 0.0017(13) -0.0032(13) 0.0039(13) C15 0.035(2) 0.0256(17) 0.0242(16) 0.0083(13) 0.0013(14) -0.0045(14) _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 Cl2 2.2605(8) . ? Au1 Cl3 2.2671(8) . ? Cl1 C1 1.696(3) . ? C4 N1 1.536(3) . ? C4 C3 1.522(4) . ? C4 C27 1.523(4) . ? C4 C28 1.519(4) . ? N1 C1 1.288(3) . ? N1 C5 1.460(3) . ? C2 C1 1.506(4) . ? C2 C3 1.553(3) . ? C2 C25 1.557(4) . ? C2 C17 1.573(4) . ? C5 C6 1.403(4) . ? C5 C10 1.404(4) . ? C6 C7 1.394(4) . ? C6 C14 1.515(4) . ? C17 C18 1.538(4) . ? C17 C22 1.543(4) . ? C17 H17A 0.9800 . ? C24 C21 1.531(4) . ? C24 C25 1.543(4) . ? C24 H24A 0.9700 . ? C24 H24B 0.9700 . ? C25 C23 1.535(4) . ? C25 H25A 0.9800 . ? C22 C21 1.528(4) . ? C22 H22A 0.9700 . ? C22 H22B 0.9700 . ? C23 C19 1.542(4) . ? C23 H23A 0.9700 . ? C23 H23B 0.9700 . ? C14 C15 1.531(4) . ? C14 C16 1.534(4) . ? C14 H14A 0.9800 . ? C3 H3A 0.9700 . ? C3 H3B 0.9700 . ? C21 C20 1.520(4) . ? C21 H21A 0.9800 . ? C19 C20 1.535(4) . ? C19 C18 1.524(4) . ? C19 H19A 0.9800 . ? C10 C9 1.385(4) . ? C10 C11 1.515(4) . ? C9 C8 1.374(4) . ? C9 H9A 0.9300 . ? C18 H18A 0.9700 . ? C18 H18B 0.9700 . ? C28 H28A 0.9600 . ? C28 H28B 0.9600 . ? C28 H28C 0.9600 . ? C27 H27A 0.9600 . ? C27 H27B 0.9600 . ? C27 H27C 0.9600 . ? C11 C12 1.530(4) . ? C11 C13 1.537(4) . ? C11 H11A 0.9800 . ? C13 H13A 0.9600 . ? C13 H13B 0.9600 . ? C13 H13C 0.9600 . ? C7 C8 1.388(4) . ? C7 H7A 0.9300 . ? C12 H12A 0.9600 . ? C12 H12B 0.9600 . ? C12 H12C 0.9600 . ? C16 H16A 0.9600 . ? C16 H16B 0.9600 . ? C16 H16C 0.9600 . ? C8 H8A 0.9300 . ? C20 H20A 0.9700 . ? C20 H20B 0.9700 . ? C15 H15A 0.9600 . ? C15 H15B 0.9600 . ? C15 H15C 0.9600 . ? 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 Cl2 Au1 Cl3 175.91(3) . . ? N1 C4 C3 99.7(2) . . ? N1 C4 C27 111.1(2) . . ? C3 C4 C27 112.4(2) . . ? N1 C4 C28 109.1(2) . . ? C3 C4 C28 114.6(2) . . ? C27 C4 C28 109.6(2) . . ? C1 N1 C5 124.1(2) . . ? C1 N1 C4 111.4(2) . . ? C5 N1 C4 124.4(2) . . ? C1 C2 C3 98.1(2) . . ? C1 C2 C25 115.7(2) . . ? C3 C2 C25 111.3(2) . . ? C1 C2 C17 110.9(2) . . ? C3 C2 C17 113.8(2) . . ? C25 C2 C17 107.0(2) . . ? C6 C5 C10 122.9(3) . . ? C6 C5 N1 118.8(2) . . ? C10 C5 N1 118.2(2) . . ? C7 C6 C5 116.7(3) . . ? C7 C6 C14 118.2(3) . . ? C5 C6 C14 125.0(3) . . ? C18 C17 C22 107.7(2) . . ? C18 C17 C2 108.4(2) . . ? C22 C17 C2 111.9(2) . . ? C18 C17 H17A 109.6 . . ? C22 C17 H17A 109.6 . . ? C2 C17 H17A 109.6 . . ? C21 C24 C25 110.1(2) . . ? C21 C24 H24A 109.6 . . ? C25 C24 H24A 109.6 . . ? C21 C24 H24B 109.6 . . ? C25 C24 H24B 109.6 . . ? H24A C24 H24B 108.2 . . ? C24 C25 C23 107.2(2) . . ? C24 C25 C2 113.8(2) . . ? C23 C25 C2 107.0(2) . . ? C24 C25 H25A 109.6 . . ? C23 C25 H25A 109.6 . . ? C2 C25 H25A 109.6 . . ? N1 C1 C2 115.6(2) . . ? N1 C1 Cl1 118.5(2) . . ? C2 C1 Cl1 125.9(2) . . ? C21 C22 C17 110.3(2) . . ? C21 C22 H22A 109.6 . . ? C17 C22 H22A 109.6 . . ? C21 C22 H22B 109.6 . . ? C17 C22 H22B 109.6 . . ? H22A C22 H22B 108.1 . . ? C19 C23 C25 110.6(2) . . ? C19 C23 H23A 109.5 . . ? C25 C23 H23A 109.5 . . ? C19 C23 H23B 109.5 . . ? C25 C23 H23B 109.5 . . ? H23A C23 H23B 108.1 . . ? C6 C14 C15 111.2(2) . . ? C6 C14 C16 112.2(2) . . ? C15 C14 C16 109.8(2) . . ? C6 C14 H14A 107.8 . . ? C15 C14 H14A 107.8 . . ? C16 C14 H14A 107.8 . . ? C4 C3 C2 108.9(2) . . ? C4 C3 H3A 109.9 . . ? C2 C3 H3A 109.9 . . ? C4 C3 H3B 109.9 . . ? C2 C3 H3B 109.9 . . ? H3A C3 H3B 108.3 . . ? C22 C21 C20 110.2(2) . . ? C22 C21 C24 109.4(2) . . ? C20 C21 C24 109.4(2) . . ? C22 C21 H21A 109.3 . . ? C20 C21 H21A 109.3 . . ? C24 C21 H21A 109.3 . . ? C20 C19 C18 109.0(3) . . ? C20 C19 C23 109.3(2) . . ? C18 C19 C23 109.6(2) . . ? C20 C19 H19A 109.6 . . ? C18 C19 H19A 109.6 . . ? C23 C19 H19A 109.6 . . ? C9 C10 C5 117.1(3) . . ? C9 C10 C11 119.1(3) . . ? C5 C10 C11 123.8(3) . . ? C8 C9 C10 121.9(3) . . ? C8 C9 H9A 119.1 . . ? C10 C9 H9A 119.1 . . ? C19 C18 C17 110.2(2) . . ? C19 C18 H18A 109.6 . . ? C17 C18 H18A 109.6 . . ? C19 C18 H18B 109.6 . . ? C17 C18 H18B 109.6 . . ? H18A C18 H18B 108.1 . . ? C4 C28 H28A 109.5 . . ? C4 C28 H28B 109.5 . . ? H28A C28 H28B 109.5 . . ? C4 C28 H28C 109.5 . . ? H28A C28 H28C 109.5 . . ? H28B C28 H28C 109.5 . . ? C4 C27 H27A 109.5 . . ? C4 C27 H27B 109.5 . . ? H27A C27 H27B 109.5 . . ? C4 C27 H27C 109.5 . . ? H27A C27 H27C 109.5 . . ? H27B C27 H27C 109.5 . . ? C10 C11 C12 110.6(2) . . ? C10 C11 C13 112.1(2) . . ? C12 C11 C13 109.9(2) . . ? C10 C11 H11A 108.0 . . ? C12 C11 H11A 108.0 . . ? C13 C11 H11A 108.0 . . ? C11 C13 H13A 109.5 . . ? C11 C13 H13B 109.5 . . ? H13A C13 H13B 109.5 . . ? C11 C13 H13C 109.5 . . ? H13A C13 H13C 109.5 . . ? H13B C13 H13C 109.5 . . ? C6 C7 C8 121.6(3) . . ? C6 C7 H7A 119.2 . . ? C8 C7 H7A 119.2 . . ? C11 C12 H12A 109.5 . . ? C11 C12 H12B 109.5 . . ? H12A C12 H12B 109.5 . . ? C11 C12 H12C 109.5 . . ? H12A C12 H12C 109.5 . . ? H12B C12 H12C 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 . . ? C9 C8 C7 119.7(3) . . ? C9 C8 H8A 120.2 . . ? C7 C8 H8A 120.2 . . ? C19 C20 C21 109.1(2) . . ? C19 C20 H20A 109.9 . . ? C21 C20 H20A 109.9 . . ? C19 C20 H20B 109.9 . . ? C21 C20 H20B 109.9 . . ? H20A C20 H20B 108.3 . . ? 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 . . ? 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 C3 C4 N1 C1 15.4(3) . . . . ? C27 C4 N1 C1 134.1(2) . . . . ? C28 C4 N1 C1 -105.0(3) . . . . ? C3 C4 N1 C5 -166.2(2) . . . . ? C27 C4 N1 C5 -47.5(3) . . . . ? C28 C4 N1 C5 73.4(3) . . . . ? C1 N1 C5 C6 85.7(3) . . . . ? C4 N1 C5 C6 -92.5(3) . . . . ? C1 N1 C5 C10 -90.9(3) . . . . ? C4 N1 C5 C10 90.9(3) . . . . ? C10 C5 C6 C7 -3.0(4) . . . . ? N1 C5 C6 C7 -179.5(2) . . . . ? C10 C5 C6 C14 173.2(2) . . . . ? N1 C5 C6 C14 -3.2(4) . . . . ? C1 C2 C17 C18 -169.1(2) . . . . ? C3 C2 C17 C18 -59.6(3) . . . . ? C25 C2 C17 C18 63.8(3) . . . . ? C1 C2 C17 C22 72.3(3) . . . . ? C3 C2 C17 C22 -178.2(2) . . . . ? C25 C2 C17 C22 -54.8(3) . . . . ? C21 C24 C25 C23 60.6(3) . . . . ? C21 C24 C25 C2 -57.5(3) . . . . ? C1 C2 C25 C24 -70.2(3) . . . . ? C3 C2 C25 C24 179.0(2) . . . . ? C17 C2 C25 C24 54.1(3) . . . . ? C1 C2 C25 C23 171.6(2) . . . . ? C3 C2 C25 C23 60.7(3) . . . . ? C17 C2 C25 C23 -64.2(3) . . . . ? C5 N1 C1 C2 -178.7(2) . . . . ? C4 N1 C1 C2 -0.3(3) . . . . ? C5 N1 C1 Cl1 0.5(4) . . . . ? C4 N1 C1 Cl1 178.87(18) . . . . ? C3 C2 C1 N1 -14.5(3) . . . . ? C25 C2 C1 N1 -132.9(2) . . . . ? C17 C2 C1 N1 104.9(3) . . . . ? C3 C2 C1 Cl1 166.4(2) . . . . ? C25 C2 C1 Cl1 47.9(3) . . . . ? C17 C2 C1 Cl1 -74.2(3) . . . . ? C18 C17 C22 C21 -58.9(3) . . . . ? C2 C17 C22 C21 60.1(3) . . . . ? C24 C25 C23 C19 -59.7(3) . . . . ? C2 C25 C23 C19 62.7(3) . . . . ? C7 C6 C14 C15 63.7(3) . . . . ? C5 C6 C14 C15 -112.5(3) . . . . ? C7 C6 C14 C16 -59.8(3) . . . . ? C5 C6 C14 C16 124.1(3) . . . . ? N1 C4 C3 C2 -24.2(3) . . . . ? C27 C4 C3 C2 -142.0(2) . . . . ? C28 C4 C3 C2 92.1(3) . . . . ? C1 C2 C3 C4 23.8(3) . . . . ? C25 C2 C3 C4 145.5(2) . . . . ? C17 C2 C3 C4 -93.5(3) . . . . ? C17 C22 C21 C20 59.7(3) . . . . ? C17 C22 C21 C24 -60.6(3) . . . . ? C25 C24 C21 C22 58.6(3) . . . . ? C25 C24 C21 C20 -62.2(3) . . . . ? C25 C23 C19 C20 60.1(3) . . . . ? C25 C23 C19 C18 -59.3(3) . . . . ? C6 C5 C10 C9 2.9(4) . . . . ? N1 C5 C10 C9 179.4(2) . . . . ? C6 C5 C10 C11 -173.8(2) . . . . ? N1 C5 C10 C11 2.7(4) . . . . ? C5 C10 C9 C8 -1.1(4) . . . . ? C11 C10 C9 C8 175.8(3) . . . . ? C20 C19 C18 C17 -61.8(3) . . . . ? C23 C19 C18 C17 57.8(3) . . . . ? C22 C17 C18 C19 60.5(3) . . . . ? C2 C17 C18 C19 -60.8(3) . . . . ? C9 C10 C11 C12 -64.9(3) . . . . ? C5 C10 C11 C12 111.8(3) . . . . ? C9 C10 C11 C13 58.2(3) . . . . ? C5 C10 C11 C13 -125.2(3) . . . . ? C5 C6 C7 C8 1.2(4) . . . . ? C14 C6 C7 C8 -175.3(3) . . . . ? C10 C9 C8 C7 -0.6(4) . . . . ? C6 C7 C8 C9 0.5(4) . . . . ? C18 C19 C20 C21 60.3(3) . . . . ? C23 C19 C20 C21 -59.5(3) . . . . ? C22 C21 C20 C19 -59.5(3) . . . . ? C24 C21 C20 C19 60.7(3) . . . . ? _diffrn_measured_fraction_theta_max 0.998 _diffrn_reflns_theta_full 26.00 _diffrn_measured_fraction_theta_full 0.998 _refine_diff_density_max 0.902 _refine_diff_density_min -0.473 _refine_diff_density_rms 0.084 data_20b_24_[AdCAAC-Cl]AuCl4_AdCAACAuCl3 _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'C27 H39 Au Cl3 N, 2(C27 H39 Cl N), 2(Au Cl4)' _chemical_formula_sum 'C81 H117 Au3 Cl13 N3' _chemical_formula_weight 2184.53 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' 'Cl' 'Cl' 0.1484 0.1585 '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' _space_group_crystal_system monoclinic _space_group_name_H-M_alt 'P 21/c' _space_group_name_Hall '-P 2ybc' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y-1/2, z-1/2' _cell_length_a 25.5845(9) _cell_length_b 17.7129(5) _cell_length_c 18.9015(7) _cell_angle_alpha 90.00 _cell_angle_beta 100.103(3) _cell_angle_gamma 90.00 _cell_volume 8432.9(5) _cell_formula_units_Z 4 _cell_measurement_temperature 140(2) _cell_measurement_reflns_used 46571 _cell_measurement_theta_min 2.9082 _cell_measurement_theta_max 32.6009 _exptl_crystal_description 'block' _exptl_crystal_colour 'yellow' _exptl_crystal_size_max 0.49 _exptl_crystal_size_mid 0.35 _exptl_crystal_size_min 0.23 _exptl_crystal_density_meas 'not measured' _exptl_crystal_density_diffrn 1.721 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 4328 _exptl_absorpt_coefficient_mu 5.662 _exptl_absorpt_correction_type 'multi-scan' _exptl_absorpt_correction_T_min 0.1679 _exptl_absorpt_correction_T_max 0.3559 _exptl_absorpt_process_details ; CrysAlisPro RED, Oxford Diffraction Ltd., Version 1.171.33.66 Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm. ; _exptl_special_details ; ? ; _diffrn_ambient_temperature 140(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type 'Mo-K\a' _diffrn_radiation_source 'Enhance (Mo) X-ray Source' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type ; 'Oxford Diffraction Xcalibur 3/Sapphire3 CCD' ; _diffrn_measurement_method 'Thin slice \w scans' _diffrn_detector_area_resol_mean 16.0050 _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 127234 _diffrn_reflns_av_R_equivalents 0.0467 _diffrn_reflns_av_sigmaI/netI 0.0256 _diffrn_reflns_limit_h_min -31 _diffrn_reflns_limit_h_max 31 _diffrn_reflns_limit_k_min -21 _diffrn_reflns_limit_k_max 21 _diffrn_reflns_limit_l_min -23 _diffrn_reflns_limit_l_max 23 _diffrn_reflns_theta_min 2.91 _diffrn_reflns_theta_max 26.00 _reflns_number_total 16555 _reflns_number_gt 14826 _reflns_threshold_expression 'I > 2\s(I)' _computing_data_collection ; CrysAlisPro, Agilent Technologies, Version 1.171.36.21 (release 14-08-2012 CrysAlis171 .NET) (compiled Sep 14 2012,17:21:16) ; _computing_cell_refinement ; CrysAlisPro, Agilent Technologies, Version 1.171.36.21 (release 14-08-2012 CrysAlis171 .NET) (compiled Sep 14 2012,17:21:16) ; _computing_data_reduction ; CrysAlisPro, Agilent Technologies, Version 1.171.36.21 (release 14-08-2012 CrysAlis171 .NET) (compiled Sep 14 2012,17:21:16) ; _computing_structure_solution 'SHELXS-97 (Sheldrick, 2008)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 2008)' _computing_molecular_graphics 'ORTEP (Johnson, 1976 and Farrugia, 1997)' _computing_publication_material 'SHELXL-97 (Sheldrick, 2008) and WINGX (Farrugia, 1999)' _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^)+(0.0450P)^2^+36.0000P] 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_number_reflns 16555 _refine_ls_number_parameters 919 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0394 _refine_ls_R_factor_gt 0.0336 _refine_ls_wR_factor_ref 0.0925 _refine_ls_wR_factor_gt 0.0890 _refine_ls_goodness_of_fit_ref 1.060 _refine_ls_restrained_S_all 1.060 _refine_ls_shift/su_max 0.003 _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 0.504477(7) 0.885290(10) 0.175835(9) 0.01704(5) Uani 1 1 d . . . Cl1 Cl 0.57207(5) 0.95919(8) 0.14874(7) 0.0267(3) Uani 1 1 d . . . Cl3 Cl 0.44243(6) 0.80761(7) 0.20803(8) 0.0320(3) Uani 1 1 d . . . Au1A Au 0.174846(7) 1.006013(11) 0.178114(10) 0.02106(6) Uani 1 1 d . . . Au1B Au 0.176270(8) 0.502760(11) 0.137777(11) 0.02583(6) Uani 1 1 d . . . Cl1A Cl 0.78096(4) 0.07681(7) -0.00293(6) 0.0225(2) Uani 1 1 d . . . Cl2A Cl 0.21845(6) 1.07871(8) 0.10716(8) 0.0347(3) Uani 1 1 d . . . Cl5B Cl 0.19736(7) 0.49130(10) 0.02609(9) 0.0442(4) Uani 1 1 d . . . Cl5A Cl 0.09673(5) 1.06496(8) 0.13265(7) 0.0313(3) Uani 1 1 d . . . Cl3A Cl 0.25250(5) 0.94748(8) 0.22512(8) 0.0348(3) Uani 1 1 d . . . Cl4A Cl 0.13191(6) 0.93214(9) 0.24737(9) 0.0397(3) Uani 1 1 d . . . Cl3B Cl 0.15352(7) 0.51530(12) 0.24882(9) 0.0549(5) Uani 1 1 d . . . Cl2 Cl 0.53486(7) 0.78721(9) 0.11277(8) 0.0457(4) Uani 1 1 d . . . Cl2B Cl 0.16600(7) 0.62969(9) 0.12084(10) 0.0473(4) Uani 1 1 d . . . Cl1B Cl 0.12819(5) 0.31554(9) 0.76301(8) 0.0342(3) Uani 1 1 d . . . Cl4B Cl 0.18848(10) 0.37684(10) 0.15521(11) 0.0656(6) Uani 1 1 d . . . N1 N 0.49691(15) 0.9872(2) 0.2946(2) 0.0121(7) Uani 1 1 d . . . C25A C 0.87444(19) 0.2284(3) 0.0121(3) 0.0186(10) Uani 1 1 d . . . H25A H 0.8471 0.2668 -0.0026 0.022 Uiso 1 1 calc R . . C2B C 0.20559(18) 0.2523(3) 0.8757(2) 0.0183(10) Uani 1 1 d . . . N1A N 0.76776(15) 0.1910(2) 0.0817(2) 0.0147(8) Uani 1 1 d . . . C21 C 0.3789(2) 1.0062(3) 0.0566(3) 0.0270(12) Uani 1 1 d . . . H21A H 0.3624 0.9681 0.0222 0.032 Uiso 1 1 calc R . . C4A C 0.79422(19) 0.2524(3) 0.1332(2) 0.0175(9) Uani 1 1 d . . . C25B C 0.24315(19) 0.2241(3) 0.8252(3) 0.0213(10) Uani 1 1 d . . . H25B H 0.2276 0.1797 0.7986 0.026 Uiso 1 1 calc R . . C26A C 0.7829(2) 0.3300(3) 0.0997(3) 0.0229(10) Uani 1 1 d . . . H26A H 0.7974 0.3680 0.1337 0.034 Uiso 1 1 calc R . . H26B H 0.7453 0.3370 0.0867 0.034 Uiso 1 1 calc R . . H26C H 0.7990 0.3339 0.0576 0.034 Uiso 1 1 calc R . . C5 C 0.51065(18) 0.9278(2) 0.3496(2) 0.0139(9) Uani 1 1 d . . . N1B N 0.11315(15) 0.2405(2) 0.8749(2) 0.0190(8) Uani 1 1 d . . . C1 C 0.48267(17) 0.9776(2) 0.2260(2) 0.0131(9) Uani 1 1 d . . . C3A C 0.85194(18) 0.2263(3) 0.1419(2) 0.0201(10) Uani 1 1 d . . . H3AA H 0.8609 0.1955 0.1847 0.024 Uiso 1 1 calc R . . H3AB H 0.8755 0.2697 0.1467 0.024 Uiso 1 1 calc R . . C19B C 0.3215(2) 0.2715(3) 0.9139(3) 0.0271(11) Uani 1 1 d . . . H19A H 0.3550 0.2569 0.9444 0.033 Uiso 1 1 calc R . . C9A C 0.62871(19) 0.2139(3) -0.0142(3) 0.0206(10) Uani 1 1 d . . . H9AA H 0.6099 0.2376 -0.0548 0.025 Uiso 1 1 calc R . . C27A C 0.7738(2) 0.2500(3) 0.2046(3) 0.0218(10) Uani 1 1 d . . . H27A H 0.7908 0.2889 0.2358 0.033 Uiso 1 1 calc R . . H27B H 0.7817 0.2017 0.2268 0.033 Uiso 1 1 calc R . . H27C H 0.7361 0.2579 0.1959 0.033 Uiso 1 1 calc R . . C6 C 0.56304(19) 0.9040(3) 0.3691(2) 0.0178(9) Uani 1 1 d . . . C1B C 0.14885(19) 0.2674(3) 0.8402(3) 0.0214(10) Uani 1 1 d . . . C27B C 0.1327(2) 0.2400(3) 1.0093(3) 0.0293(12) Uani 1 1 d . . . H27D H 0.0957 0.2459 1.0116 0.044 Uiso 1 1 calc R . . H27E H 0.1487 0.2888 1.0079 0.044 Uiso 1 1 calc R . . H27F H 0.1500 0.2129 1.0509 0.044 Uiso 1 1 calc R . . C10 C 0.46899(19) 0.9001(3) 0.3838(3) 0.0201(10) Uani 1 1 d . . . C4 C 0.49847(19) 1.0710(3) 0.3165(3) 0.0189(10) Uani 1 1 d . . . C10B C 0.02603(19) 0.2007(3) 0.8103(3) 0.0224(10) Uani 1 1 d . . . C17A C 0.90185(18) 0.1172(3) 0.0928(3) 0.0204(10) Uani 1 1 d . . . H17A H 0.8924 0.0839 0.1300 0.024 Uiso 1 1 calc R . . C15A C 0.7105(2) 0.0045(3) 0.1415(3) 0.0287(12) Uani 1 1 d . . . H15A H 0.7239 0.0001 0.0973 0.043 Uiso 1 1 calc R . . H15B H 0.6744 -0.0125 0.1343 0.043 Uiso 1 1 calc R . . H15C H 0.7316 -0.0259 0.1778 0.043 Uiso 1 1 calc R . . C2 C 0.45717(19) 1.0494(3) 0.1894(2) 0.0163(9) Uani 1 1 d . . . C2A C 0.85865(17) 0.1796(3) 0.0743(2) 0.0155(9) Uani 1 1 d . . . C23B C 0.29592(19) 0.2019(3) 0.8735(3) 0.0230(11) Uani 1 1 d . . . H23A H 0.2894 0.1637 0.9077 0.028 Uiso 1 1 calc R . . H23B H 0.3199 0.1808 0.8442 0.028 Uiso 1 1 calc R . . C1A C 0.80213(18) 0.1526(3) 0.0537(2) 0.0160(9) Uani 1 1 d . . . C5A C 0.71008(17) 0.1826(3) 0.0624(2) 0.0148(9) Uani 1 1 d . . . C20A C 0.9774(2) 0.1603(3) -0.0025(3) 0.0282(12) Uani 1 1 d . . . H20A H 0.9877 0.1925 -0.0393 0.034 Uiso 1 1 calc R . . H20B H 1.0050 0.1227 0.0109 0.034 Uiso 1 1 calc R . . C14B C 0.0673(2) 0.3847(3) 0.9189(3) 0.0289(12) Uani 1 1 d . . . H14A H 0.1044 0.3684 0.9301 0.035 Uiso 1 1 calc R . . C22 C 0.4389(2) 1.0087(3) 0.0571(3) 0.0255(11) Uani 1 1 d . . . H22A H 0.4542 0.9593 0.0692 0.031 Uiso 1 1 calc R . . H22B H 0.4455 1.0221 0.0096 0.031 Uiso 1 1 calc R . . C12A C 0.7057(2) 0.2176(3) -0.1249(3) 0.0318(12) Uani 1 1 d . . . H12A H 0.7188 0.1670 -0.1165 0.048 Uiso 1 1 calc R . . H12B H 0.7252 0.2429 -0.1569 0.048 Uiso 1 1 calc R . . H12C H 0.6687 0.2160 -0.1460 0.048 Uiso 1 1 calc R . . C23 C 0.3703(2) 1.1228(3) 0.1633(3) 0.0242(11) Uani 1 1 d . . . H23C H 0.3323 1.1207 0.1621 0.029 Uiso 1 1 calc R . . H23D H 0.3850 1.1613 0.1977 0.029 Uiso 1 1 calc R . . C14 C 0.60928(19) 0.9262(3) 0.3323(3) 0.0222(10) Uani 1 1 d . . . H14B H 0.5964 0.9629 0.2945 0.027 Uiso 1 1 calc R . . C3B C 0.19521(19) 0.1891(3) 0.9277(3) 0.0220(10) Uani 1 1 d . . . H3BA H 0.2000 0.1401 0.9067 0.026 Uiso 1 1 calc R . . H3BB H 0.2202 0.1932 0.9724 0.026 Uiso 1 1 calc R . . C9B C -0.02829(19) 0.2143(3) 0.7935(3) 0.0267(11) Uani 1 1 d . . . H9BA H -0.0499 0.1797 0.7652 0.032 Uiso 1 1 calc R . . C17B C 0.2306(2) 0.3259(3) 0.9135(3) 0.0231(11) Uani 1 1 d . . . H17B H 0.2066 0.3471 0.9436 0.028 Uiso 1 1 calc R . . C10A C 0.68399(18) 0.2196(3) 0.0002(2) 0.0169(9) Uani 1 1 d . . . C22B C 0.2416(2) 0.3851(3) 0.8590(3) 0.0318(13) Uani 1 1 d . . . H22C H 0.2085 0.3993 0.8284 0.038 Uiso 1 1 calc R . . H22D H 0.2566 0.4300 0.8841 0.038 Uiso 1 1 calc R . . C26B C 0.1122(2) 0.1196(3) 0.9431(3) 0.0253(11) Uani 1 1 d . . . H26D H 0.0747 0.1261 0.9415 0.038 Uiso 1 1 calc R . . H26E H 0.1272 0.0933 0.9863 0.038 Uiso 1 1 calc R . . H26F H 0.1180 0.0909 0.9021 0.038 Uiso 1 1 calc R . . C13A C 0.6928(2) 0.3421(3) -0.0660(3) 0.0277(11) Uani 1 1 d . . . H13A H 0.6962 0.3682 -0.0209 0.042 Uiso 1 1 calc R . . H13B H 0.6562 0.3417 -0.0889 0.042 Uiso 1 1 calc R . . H13C H 0.7136 0.3674 -0.0965 0.042 Uiso 1 1 calc R . . C7A C 0.62854(19) 0.1356(3) 0.0889(3) 0.0205(10) Uani 1 1 d . . . H7AA H 0.6096 0.1077 0.1176 0.025 Uiso 1 1 calc R . . C24 C 0.3698(2) 0.9861(3) 0.1319(3) 0.0243(11) Uani 1 1 d . . . H24A H 0.3849 0.9368 0.1452 0.029 Uiso 1 1 calc R . . H24B H 0.3320 0.9837 0.1324 0.029 Uiso 1 1 calc R . . C11A C 0.71255(19) 0.2606(3) -0.0529(3) 0.0199(10) Uani 1 1 d . . . H11A H 0.7505 0.2622 -0.0326 0.024 Uiso 1 1 calc R . . C21A C 0.9247(2) 0.1216(3) -0.0313(3) 0.0234(11) Uani 1 1 d . . . H21B H 0.9286 0.0913 -0.0735 0.028 Uiso 1 1 calc R . . C22A C 0.9102(2) 0.0697(3) 0.0271(3) 0.0237(11) Uani 1 1 d . . . H22E H 0.9384 0.0333 0.0414 0.028 Uiso 1 1 calc R . . H22F H 0.8779 0.0422 0.0084 0.028 Uiso 1 1 calc R . . C27 C 0.5532(2) 1.0918(3) 0.3552(3) 0.0305(12) Uani 1 1 d . . . H27G H 0.5787 1.0815 0.3247 0.046 Uiso 1 1 calc R . . H27H H 0.5617 1.0625 0.3985 0.046 Uiso 1 1 calc R . . H27I H 0.5541 1.1445 0.3671 0.046 Uiso 1 1 calc R . . C18A C 0.9549(2) 0.1570(3) 0.1217(3) 0.0277(12) Uani 1 1 d . . . H18A H 0.9513 0.1873 0.1632 0.033 Uiso 1 1 calc R . . H18B H 0.9823 0.1195 0.1365 0.033 Uiso 1 1 calc R . . C6B C 0.0350(2) 0.3213(3) 0.8777(3) 0.0244(11) Uani 1 1 d . . . C19A C 0.9710(2) 0.2076(3) 0.0631(3) 0.0268(11) Uani 1 1 d . . . H19B H 1.0047 0.2327 0.0820 0.032 Uiso 1 1 calc R . . C26 C 0.4589(2) 1.0865(3) 0.3660(3) 0.0316(12) Uani 1 1 d . . . H26G H 0.4596 1.1392 0.3780 0.047 Uiso 1 1 calc R . . H26H H 0.4680 1.0572 0.4091 0.047 Uiso 1 1 calc R . . H26I H 0.4239 1.0730 0.3421 0.047 Uiso 1 1 calc R . . C23A C 0.92798(19) 0.2675(3) 0.0397(3) 0.0237(11) Uani 1 1 d . . . H23E H 0.9379 0.2986 0.0020 0.028 Uiso 1 1 calc R . . H23F H 0.9247 0.2998 0.0801 0.028 Uiso 1 1 calc R . . C11 C 0.4103(2) 0.9188(3) 0.3655(3) 0.0308(12) Uani 1 1 d . . . H11B H 0.4051 0.9557 0.3262 0.037 Uiso 1 1 calc R . . C24B C 0.2554(2) 0.2845(3) 0.7718(3) 0.0263(11) Uani 1 1 d . . . H24C H 0.2798 0.2642 0.7428 0.032 Uiso 1 1 calc R . . H24D H 0.2229 0.2987 0.7399 0.032 Uiso 1 1 calc R . . C3 C 0.4849(2) 1.1085(3) 0.2428(3) 0.0234(11) Uani 1 1 d . . . H3A H 0.5171 1.1263 0.2276 0.028 Uiso 1 1 calc R . . H3B H 0.4617 1.1514 0.2450 0.028 Uiso 1 1 calc R . . C7B C -0.0199(2) 0.3308(3) 0.8579(3) 0.0274(12) Uani 1 1 d . . . H7BA H -0.0358 0.3741 0.8724 0.033 Uiso 1 1 calc R . . C14A C 0.7132(2) 0.0875(3) 0.1658(3) 0.0220(10) Uani 1 1 d . . . H14C H 0.7505 0.1028 0.1754 0.026 Uiso 1 1 calc R . . C25 C 0.39558(19) 1.0452(3) 0.1866(3) 0.0189(10) Uani 1 1 d . . . H25C H 0.3883 1.0323 0.2343 0.023 Uiso 1 1 calc R . . C24A C 0.8809(2) 0.1802(3) -0.0531(3) 0.0213(10) Uani 1 1 d . . . H24E H 0.8477 0.1548 -0.0715 0.026 Uiso 1 1 calc R . . H24F H 0.8899 0.2122 -0.0908 0.026 Uiso 1 1 calc R . . C8B C -0.0509(2) 0.2778(3) 0.8176(3) 0.0274(12) Uani 1 1 d . . . H8BA H -0.0875 0.2847 0.8064 0.033 Uiso 1 1 calc R . . C12 C 0.3894(3) 0.9532(4) 0.4297(4) 0.0469(17) Uani 1 1 d . . . H12D H 0.4129 0.9927 0.4505 0.070 Uiso 1 1 calc R . . H12E H 0.3877 0.9148 0.4651 0.070 Uiso 1 1 calc R . . H12F H 0.3546 0.9737 0.4138 0.070 Uiso 1 1 calc R . . C8A C 0.60124(19) 0.1737(3) 0.0306(3) 0.0222(10) Uani 1 1 d . . . H8AA H 0.5643 0.1726 0.0212 0.027 Uiso 1 1 calc R . . C18B C 0.2839(2) 0.3043(3) 0.9611(3) 0.0301(12) Uani 1 1 d . . . H18C H 0.2998 0.3486 0.9864 0.036 Uiso 1 1 calc R . . H18D H 0.2778 0.2672 0.9966 0.036 Uiso 1 1 calc R . . C16B C 0.0486(3) 0.4027(4) 0.9900(4) 0.0402(14) Uani 1 1 d . . . H16A H 0.0508 0.3580 1.0191 0.060 Uiso 1 1 calc R . . H16B H 0.0125 0.4200 0.9801 0.060 Uiso 1 1 calc R . . H16C H 0.0707 0.4414 1.0152 0.060 Uiso 1 1 calc R . . C6A C 0.68412(19) 0.1374(3) 0.1062(3) 0.0179(9) Uani 1 1 d . . . C11B C 0.0490(2) 0.1331(3) 0.7769(3) 0.0264(11) Uani 1 1 d . . . H11C H 0.0871 0.1304 0.7966 0.032 Uiso 1 1 calc R . . C13B C 0.0234(2) 0.0583(3) 0.7935(3) 0.0345(13) Uani 1 1 d . . . H13D H 0.0263 0.0527 0.8445 0.052 Uiso 1 1 calc R . . H13E H 0.0411 0.0171 0.7748 0.052 Uiso 1 1 calc R . . H13F H -0.0134 0.0584 0.7715 0.052 Uiso 1 1 calc R . . C4B C 0.13836(18) 0.1964(3) 0.9421(3) 0.0201(10) Uani 1 1 d . . . C7 C 0.5748(2) 0.8526(3) 0.4259(3) 0.0215(10) Uani 1 1 d . . . H7A H 0.6095 0.8361 0.4400 0.026 Uiso 1 1 calc R . . C5B C 0.05618(18) 0.2545(3) 0.8541(3) 0.0207(10) Uani 1 1 d . . . C20 C 0.3554(2) 1.0841(3) 0.0346(3) 0.0297(12) Uani 1 1 d . . . H20C H 0.3174 1.0834 0.0337 0.036 Uiso 1 1 calc R . . H20D H 0.3615 1.0967 -0.0131 0.036 Uiso 1 1 calc R . . C15B C 0.0645(3) 0.4559(4) 0.8724(4) 0.0472(17) Uani 1 1 d . . . H15D H 0.0739 0.4435 0.8268 0.071 Uiso 1 1 calc R . . H15E H 0.0889 0.4930 0.8962 0.071 Uiso 1 1 calc R . . H15F H 0.0291 0.4760 0.8652 0.071 Uiso 1 1 calc R . . C13 C 0.3753(2) 0.8491(5) 0.3415(4) 0.0474(18) Uani 1 1 d . . . H13G H 0.3878 0.8246 0.3024 0.071 Uiso 1 1 calc R . . H13H H 0.3392 0.8649 0.3263 0.071 Uiso 1 1 calc R . . H13I H 0.3772 0.8146 0.3811 0.071 Uiso 1 1 calc R . . C8 C 0.5359(2) 0.8261(3) 0.4615(3) 0.0220(10) Uani 1 1 d . . . H8A H 0.5446 0.7931 0.5001 0.026 Uiso 1 1 calc R . . C17 C 0.4652(2) 1.0667(3) 0.1119(3) 0.0218(10) Uani 1 1 d . . . H17C H 0.5034 1.0681 0.1108 0.026 Uiso 1 1 calc R . . C9 C 0.4845(2) 0.8484(3) 0.4397(3) 0.0232(10) Uani 1 1 d . . . H9A H 0.4585 0.8283 0.4631 0.028 Uiso 1 1 calc R . . C18 C 0.4413(2) 1.1444(3) 0.0895(3) 0.0307(12) Uani 1 1 d . . . H18E H 0.4578 1.1825 0.1230 0.037 Uiso 1 1 calc R . . H18F H 0.4481 1.1573 0.0421 0.037 Uiso 1 1 calc R . . C19 C 0.3815(2) 1.1433(3) 0.0886(3) 0.0282(12) Uani 1 1 d . . . H19C H 0.3665 1.1932 0.0747 0.034 Uiso 1 1 calc R . . C16 C 0.6552(2) 0.9624(3) 0.3845(3) 0.0309(13) Uani 1 1 d . . . H16D H 0.6418 1.0023 0.4105 0.046 Uiso 1 1 calc R . . H16E H 0.6808 0.9824 0.3579 0.046 Uiso 1 1 calc R . . H16F H 0.6719 0.9249 0.4177 0.046 Uiso 1 1 calc R . . C21B C 0.2800(2) 0.3542(3) 0.8127(3) 0.0321(13) Uani 1 1 d . . . H21C H 0.2868 0.3929 0.7784 0.039 Uiso 1 1 calc R . . C15 C 0.6307(2) 0.8573(3) 0.2976(3) 0.0336(13) Uani 1 1 d . . . H15G H 0.6019 0.8323 0.2670 0.050 Uiso 1 1 calc R . . H15H H 0.6469 0.8231 0.3344 0.050 Uiso 1 1 calc R . . H15I H 0.6565 0.8733 0.2696 0.050 Uiso 1 1 calc R . . C20B C 0.3322(2) 0.3312(3) 0.8602(4) 0.0354(14) Uani 1 1 d . . . H20E H 0.3564 0.3112 0.8307 0.042 Uiso 1 1 calc R . . H20F H 0.3487 0.3750 0.8857 0.042 Uiso 1 1 calc R . . C12B C 0.0425(3) 0.1432(4) 0.6945(3) 0.0391(14) Uani 1 1 d . . . H12G H 0.0578 0.1905 0.6840 0.059 Uiso 1 1 calc R . . H12H H 0.0055 0.1427 0.6738 0.059 Uiso 1 1 calc R . . H12I H 0.0602 0.1027 0.6746 0.059 Uiso 1 1 calc R . . C16A C 0.6910(2) 0.0956(3) 0.2357(3) 0.0297(12) Uani 1 1 d . . . H16G H 0.6893 0.1482 0.2477 0.045 Uiso 1 1 calc R . . H16H H 0.7138 0.0698 0.2738 0.045 Uiso 1 1 calc R . . H16I H 0.6561 0.0741 0.2295 0.045 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 0.02360(10) 0.01399(9) 0.01344(9) -0.00152(6) 0.00301(7) 0.00192(7) Cl1 0.0243(6) 0.0342(7) 0.0232(6) 0.0061(5) 0.0089(5) 0.0018(5) Cl3 0.0351(7) 0.0230(6) 0.0371(8) -0.0002(5) 0.0041(6) -0.0106(5) Au1A 0.01980(10) 0.02158(10) 0.02098(10) -0.00292(7) 0.00131(8) 0.00140(7) Au1B 0.02263(11) 0.02703(11) 0.02608(11) -0.00047(8) -0.00058(8) -0.00162(8) Cl1A 0.0136(5) 0.0398(7) 0.0142(5) -0.0047(5) 0.0031(4) -0.0135(5) Cl2A 0.0299(7) 0.0362(7) 0.0370(8) 0.0096(6) 0.0030(6) -0.0028(6) Cl5B 0.0478(9) 0.0533(10) 0.0319(8) -0.0068(7) 0.0079(7) -0.0001(7) Cl5A 0.0260(6) 0.0364(7) 0.0286(7) -0.0024(5) -0.0034(5) 0.0075(5) Cl3A 0.0250(7) 0.0310(7) 0.0487(9) 0.0074(6) 0.0077(6) 0.0089(5) Cl4A 0.0266(7) 0.0506(9) 0.0431(8) 0.0184(7) 0.0098(6) 0.0032(6) Cl3B 0.0517(10) 0.0806(13) 0.0354(9) -0.0125(8) 0.0161(8) -0.0274(9) Cl2 0.0745(11) 0.0291(7) 0.0366(8) -0.0113(6) 0.0184(8) 0.0165(7) Cl2B 0.0506(9) 0.0307(8) 0.0634(11) 0.0034(7) 0.0180(8) 0.0119(7) Cl1B 0.0218(6) 0.0481(8) 0.0316(7) 0.0238(6) 0.0013(5) 0.0002(6) Cl4B 0.1021(16) 0.0280(8) 0.0584(12) 0.0089(8) -0.0089(11) 0.0015(9) N1 0.0156(19) 0.0108(18) 0.0096(18) -0.0015(14) 0.0014(14) -0.0008(14) C25A 0.021(2) 0.018(2) 0.017(2) 0.0029(18) 0.0048(19) -0.0014(19) C2B 0.014(2) 0.022(2) 0.018(2) 0.0046(19) -0.0014(18) -0.0018(18) N1A 0.0146(19) 0.0182(19) 0.0108(18) 0.0017(15) 0.0011(15) -0.0034(15) C21 0.030(3) 0.027(3) 0.020(3) -0.004(2) -0.008(2) 0.008(2) C4A 0.022(2) 0.017(2) 0.013(2) -0.0049(18) 0.0027(18) -0.0039(18) C25B 0.024(2) 0.021(2) 0.019(2) -0.0022(19) 0.001(2) -0.002(2) C26A 0.029(3) 0.017(2) 0.022(3) -0.0053(19) 0.001(2) -0.001(2) C5 0.020(2) 0.010(2) 0.011(2) 0.0006(16) 0.0000(17) 0.0026(17) N1B 0.0146(19) 0.022(2) 0.019(2) 0.0080(17) 0.0002(16) -0.0016(16) C1 0.012(2) 0.013(2) 0.015(2) 0.0019(17) 0.0033(17) -0.0031(17) C3A 0.015(2) 0.033(3) 0.012(2) -0.0038(19) 0.0003(18) -0.004(2) C19B 0.014(2) 0.030(3) 0.036(3) -0.008(2) 0.000(2) -0.001(2) C9A 0.019(2) 0.021(2) 0.020(2) -0.0009(19) -0.0001(19) 0.0009(19) C27A 0.024(3) 0.025(3) 0.016(2) -0.004(2) 0.0057(19) -0.002(2) C6 0.026(3) 0.015(2) 0.012(2) -0.0001(17) 0.0035(19) 0.0003(19) C1B 0.017(2) 0.026(3) 0.020(2) 0.009(2) -0.0005(19) -0.0010(19) C27B 0.030(3) 0.034(3) 0.023(3) 0.006(2) 0.002(2) 0.005(2) C10 0.023(2) 0.022(2) 0.015(2) 0.0026(19) 0.0036(19) -0.0041(19) C4 0.026(3) 0.011(2) 0.019(2) -0.0028(18) 0.001(2) 0.0028(18) C10B 0.018(2) 0.031(3) 0.018(2) 0.008(2) 0.0025(19) -0.001(2) C17A 0.015(2) 0.026(3) 0.020(2) 0.007(2) 0.0019(19) 0.0046(19) C15A 0.031(3) 0.022(3) 0.032(3) 0.004(2) 0.002(2) -0.002(2) C2 0.024(2) 0.012(2) 0.012(2) 0.0032(17) -0.0003(18) 0.0012(18) C2A 0.014(2) 0.020(2) 0.012(2) -0.0001(18) 0.0025(17) 0.0011(18) C23B 0.018(2) 0.026(3) 0.025(3) 0.002(2) 0.004(2) 0.004(2) C1A 0.020(2) 0.015(2) 0.013(2) 0.0009(17) 0.0019(18) 0.0011(18) C5A 0.015(2) 0.015(2) 0.014(2) -0.0039(17) 0.0020(17) 0.0004(17) C20A 0.021(3) 0.037(3) 0.028(3) 0.000(2) 0.010(2) 0.002(2) C14B 0.024(3) 0.024(3) 0.037(3) 0.009(2) 0.001(2) 0.005(2) C22 0.032(3) 0.031(3) 0.012(2) 0.002(2) 0.001(2) 0.011(2) C12A 0.036(3) 0.041(3) 0.019(3) 0.000(2) 0.007(2) -0.001(3) C23 0.025(3) 0.022(3) 0.024(3) -0.001(2) 0.001(2) 0.009(2) C14 0.020(2) 0.027(3) 0.020(2) 0.007(2) 0.005(2) 0.006(2) C3B 0.018(2) 0.025(3) 0.022(3) 0.008(2) 0.000(2) -0.0008(19) C9B 0.016(2) 0.043(3) 0.020(3) 0.010(2) 0.000(2) -0.002(2) C17B 0.020(2) 0.024(3) 0.025(3) -0.007(2) 0.005(2) -0.001(2) C10A 0.019(2) 0.017(2) 0.015(2) -0.0019(18) 0.0053(18) -0.0018(18) C22B 0.026(3) 0.019(3) 0.052(4) -0.002(2) 0.010(3) -0.001(2) C26B 0.020(2) 0.030(3) 0.026(3) 0.011(2) 0.005(2) 0.000(2) C13A 0.028(3) 0.028(3) 0.027(3) 0.009(2) 0.006(2) 0.002(2) C7A 0.019(2) 0.018(2) 0.026(3) -0.003(2) 0.009(2) -0.0046(19) C24 0.020(3) 0.024(3) 0.027(3) 0.000(2) -0.002(2) 0.000(2) C11A 0.018(2) 0.024(3) 0.017(2) 0.0049(19) 0.0042(19) -0.0007(19) C21A 0.025(3) 0.025(3) 0.020(3) -0.001(2) 0.007(2) 0.003(2) C22A 0.022(2) 0.024(3) 0.027(3) 0.000(2) 0.009(2) 0.007(2) C27 0.032(3) 0.021(3) 0.033(3) -0.003(2) -0.008(2) -0.004(2) C18A 0.018(2) 0.044(3) 0.021(3) 0.003(2) 0.001(2) 0.005(2) C6B 0.023(3) 0.028(3) 0.022(3) 0.010(2) 0.003(2) 0.001(2) C19A 0.016(2) 0.038(3) 0.027(3) -0.006(2) 0.005(2) -0.004(2) C26 0.037(3) 0.031(3) 0.028(3) -0.010(2) 0.008(2) 0.005(2) C23A 0.022(2) 0.025(3) 0.026(3) -0.003(2) 0.008(2) -0.007(2) C11 0.023(3) 0.044(3) 0.027(3) 0.014(2) 0.009(2) 0.003(2) C24B 0.028(3) 0.030(3) 0.022(3) 0.005(2) 0.009(2) 0.002(2) C3 0.030(3) 0.013(2) 0.022(3) 0.0007(19) -0.009(2) -0.0017(19) C7B 0.024(3) 0.035(3) 0.024(3) 0.012(2) 0.006(2) 0.011(2) C14A 0.024(3) 0.023(3) 0.019(2) 0.003(2) 0.003(2) -0.005(2) C25 0.022(2) 0.017(2) 0.018(2) 0.0022(18) 0.0061(19) 0.0049(19) C24A 0.023(2) 0.024(3) 0.017(2) 0.003(2) 0.006(2) -0.002(2) C8B 0.016(2) 0.047(3) 0.020(3) 0.012(2) 0.003(2) 0.006(2) C12 0.043(4) 0.059(4) 0.047(4) 0.018(3) 0.030(3) 0.017(3) C8A 0.015(2) 0.023(3) 0.029(3) -0.007(2) 0.004(2) -0.0009(19) C18B 0.020(3) 0.037(3) 0.031(3) -0.013(2) -0.002(2) -0.002(2) C16B 0.038(3) 0.036(3) 0.046(4) -0.007(3) 0.004(3) 0.002(3) C6A 0.022(2) 0.013(2) 0.019(2) -0.0040(18) 0.0057(19) -0.0020(18) C11B 0.021(3) 0.036(3) 0.020(3) 0.003(2) 0.000(2) 0.001(2) C13B 0.024(3) 0.038(3) 0.039(3) 0.000(3) -0.002(2) -0.001(2) C4B 0.013(2) 0.027(3) 0.018(2) 0.011(2) -0.0018(18) 0.0032(19) C7 0.027(3) 0.016(2) 0.020(2) 0.0019(19) 0.001(2) 0.0066(19) C5B 0.014(2) 0.028(3) 0.020(2) 0.012(2) 0.0035(18) 0.0012(19) C20 0.034(3) 0.035(3) 0.016(3) 0.001(2) -0.005(2) 0.016(2) C15B 0.050(4) 0.028(3) 0.062(5) 0.013(3) 0.006(3) -0.006(3) C13 0.027(3) 0.079(5) 0.037(4) 0.009(3) 0.007(3) -0.016(3) C8 0.033(3) 0.018(2) 0.015(2) 0.0072(19) 0.001(2) 0.003(2) C17 0.023(2) 0.021(2) 0.022(3) 0.011(2) 0.006(2) 0.0014(19) C9 0.028(3) 0.022(3) 0.021(3) 0.002(2) 0.009(2) -0.001(2) C18 0.043(3) 0.024(3) 0.023(3) 0.014(2) 0.001(2) 0.000(2) C19 0.039(3) 0.020(3) 0.023(3) 0.006(2) -0.003(2) 0.013(2) C16 0.020(3) 0.037(3) 0.034(3) 0.016(2) 0.001(2) -0.001(2) C21B 0.028(3) 0.026(3) 0.046(3) 0.007(2) 0.014(3) -0.004(2) C15 0.034(3) 0.039(3) 0.029(3) 0.005(2) 0.010(2) 0.021(3) C20B 0.019(3) 0.030(3) 0.059(4) -0.006(3) 0.013(3) -0.007(2) C12B 0.039(3) 0.054(4) 0.022(3) 0.000(3) 0.000(2) 0.011(3) C16A 0.038(3) 0.031(3) 0.022(3) 0.002(2) 0.010(2) -0.007(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 C1 2.018(4) . ? Au1 Cl3 2.2632(13) . ? Au1 Cl1 2.2972(13) . ? Au1 Cl2 2.3170(13) . ? Au1A Cl4A 2.2664(14) . ? Au1A Cl3A 2.2787(13) . ? Au1A Cl5A 2.2848(13) . ? Au1A Cl2A 2.2860(14) . ? Au1B Cl4B 2.2682(17) . ? Au1B Cl5B 2.2779(16) . ? Au1B Cl2B 2.2796(16) . ? Au1B Cl3B 2.2852(17) . ? Cl1A C1A 1.743(5) . ? Cl1B C1B 1.693(5) . ? N1 C1 1.295(6) . ? N1 C5 1.477(5) . ? N1 C4 1.539(6) . ? C25A C24A 1.531(7) . ? C25A C23A 1.542(7) . ? C25A C2A 1.568(6) . ? C25A H25A 0.9800 . ? C2B C1B 1.512(6) . ? C2B C3B 1.543(6) . ? C2B C25B 1.551(7) . ? C2B C17B 1.569(7) . ? N1A C1A 1.296(6) . ? N1A C5A 1.464(6) . ? N1A C4A 1.535(6) . ? C21 C24 1.525(8) . ? C21 C20 1.532(7) . ? C21 C22 1.535(8) . ? C21 H21A 0.9800 . ? C4A C26A 1.518(7) . ? C4A C3A 1.529(7) . ? C4A C27A 1.530(6) . ? C25B C24B 1.540(7) . ? C25B C23B 1.542(7) . ? C25B H25B 0.9800 . ? C26A H26A 0.9600 . ? C26A H26B 0.9600 . ? C26A H26C 0.9600 . ? C5 C6 1.392(7) . ? C5 C10 1.427(7) . ? N1B C1B 1.303(6) . ? N1B C5B 1.463(6) . ? N1B C4B 1.534(6) . ? C1 C2 1.537(6) . ? C3A C2A 1.557(6) . ? C3A H3AA 0.9700 . ? C3A H3AB 0.9700 . ? C19B C20B 1.524(8) . ? C19B C18B 1.536(7) . ? C19B C23B 1.536(7) . ? C19B H19A 0.9800 . ? C9A C8A 1.389(7) . ? C9A C10A 1.396(7) . ? C9A H9AA 0.9300 . ? C27A H27A 0.9600 . ? C27A H27B 0.9600 . ? C27A H27C 0.9600 . ? C6 C7 1.399(7) . ? C6 C14 1.525(7) . ? C27B C4B 1.515(7) . ? C27B H27D 0.9600 . ? C27B H27E 0.9600 . ? C27B H27F 0.9600 . ? C10 C9 1.403(7) . ? C10 C11 1.517(7) . ? C4 C27 1.507(7) . ? C4 C26 1.519(7) . ? C4 C3 1.528(7) . ? C10B C9B 1.391(7) . ? C10B C5B 1.403(7) . ? C10B C11B 1.519(8) . ? C17A C18A 1.542(7) . ? C17A C22A 1.545(7) . ? C17A C2A 1.558(6) . ? C17A H17A 0.9800 . ? C15A C14A 1.538(7) . ? C15A H15A 0.9600 . ? C15A H15B 0.9600 . ? C15A H15C 0.9600 . ? C2 C3 1.538(6) . ? C2 C17 1.546(6) . ? C2 C25 1.569(7) . ? C2A C1A 1.508(6) . ? C23B H23A 0.9700 . ? C23B H23B 0.9700 . ? C5A C6A 1.401(7) . ? C5A C10A 1.407(6) . ? C20A C21A 1.526(7) . ? C20A C19A 1.529(7) . ? C20A H20A 0.9700 . ? C20A H20B 0.9700 . ? C14B C6B 1.524(8) . ? C14B C15B 1.532(8) . ? C14B C16B 1.537(9) . ? C14B H14A 0.9800 . ? C22 C17 1.529(7) . ? C22 H22A 0.9700 . ? C22 H22B 0.9700 . ? C12A C11A 1.541(7) . ? C12A H12A 0.9600 . ? C12A H12B 0.9600 . ? C12A H12C 0.9600 . ? C23 C19 1.532(7) . ? C23 C25 1.550(6) . ? C23 H23C 0.9700 . ? C23 H23D 0.9700 . ? C14 C15 1.532(7) . ? C14 C16 1.535(7) . ? C14 H14B 0.9800 . ? C3B C4B 1.531(7) . ? C3B H3BA 0.9700 . ? C3B H3BB 0.9700 . ? C9B C8B 1.378(8) . ? C9B H9BA 0.9300 . ? C17B C22B 1.531(8) . ? C17B C18B 1.545(7) . ? C17B H17B 0.9800 . ? C10A C11A 1.526(6) . ? C22B C21B 1.527(8) . ? C22B H22C 0.9700 . ? C22B H22D 0.9700 . ? C26B C4B 1.517(7) . ? C26B H26D 0.9600 . ? C26B H26E 0.9600 . ? C26B H26F 0.9600 . ? C13A C11A 1.535(7) . ? C13A H13A 0.9600 . ? C13A H13B 0.9600 . ? C13A H13C 0.9600 . ? C7A C8A 1.374(7) . ? C7A C6A 1.403(7) . ? C7A H7AA 0.9300 . ? C24 C25 1.537(7) . ? C24 H24A 0.9700 . ? C24 H24B 0.9700 . ? C11A H11A 0.9800 . ? C21A C24A 1.530(7) . ? C21A C22A 1.533(7) . ? C21A H21B 0.9800 . ? C22A H22E 0.9700 . ? C22A H22F 0.9700 . ? C27 H27G 0.9600 . ? C27 H27H 0.9600 . ? C27 H27I 0.9600 . ? C18A C19A 1.535(8) . ? C18A H18A 0.9700 . ? C18A H18B 0.9700 . ? C6B C7B 1.400(7) . ? C6B C5B 1.406(7) . ? C19A C23A 1.537(7) . ? C19A H19B 0.9800 . ? C26 H26G 0.9600 . ? C26 H26H 0.9600 . ? C26 H26I 0.9600 . ? C23A H23E 0.9700 . ? C23A H23F 0.9700 . ? C11 C12 1.537(8) . ? C11 C13 1.545(9) . ? C11 H11B 0.9800 . ? C24B C21B 1.532(8) . ? C24B H24C 0.9700 . ? C24B H24D 0.9700 . ? C3 H3A 0.9700 . ? C3 H3B 0.9700 . ? C7B C8B 1.372(8) . ? C7B H7BA 0.9300 . ? C14A C6A 1.519(7) . ? C14A C16A 1.534(7) . ? C14A H14C 0.9800 . ? C25 H25C 0.9800 . ? C24A H24E 0.9700 . ? C24A H24F 0.9700 . ? C8B H8BA 0.9300 . ? C12 H12D 0.9600 . ? C12 H12E 0.9600 . ? C12 H12F 0.9600 . ? C8A H8AA 0.9300 . ? C18B H18C 0.9700 . ? C18B H18D 0.9700 . ? C16B H16A 0.9600 . ? C16B H16B 0.9600 . ? C16B H16C 0.9600 . ? C11B C13B 1.536(8) . ? C11B C12B 1.547(7) . ? C11B H11C 0.9800 . ? C13B H13D 0.9600 . ? C13B H13E 0.9600 . ? C13B H13F 0.9600 . ? C7 C8 1.377(7) . ? C7 H7A 0.9300 . ? C20 C19 1.533(8) . ? C20 H20C 0.9700 . ? C20 H20D 0.9700 . ? C15B H15D 0.9600 . ? C15B H15E 0.9600 . ? C15B H15F 0.9600 . ? C13 H13G 0.9600 . ? C13 H13H 0.9600 . ? C13 H13I 0.9600 . ? C8 C9 1.366(7) . ? C8 H8A 0.9300 . ? C17 C18 1.536(7) . ? C17 H17C 0.9800 . ? C9 H9A 0.9300 . ? C18 C19 1.527(8) . ? C18 H18E 0.9700 . ? C18 H18F 0.9700 . ? C19 H19C 0.9800 . ? C16 H16D 0.9600 . ? C16 H16E 0.9600 . ? C16 H16F 0.9600 . ? C21B C20B 1.530(8) . ? C21B H21C 0.9800 . ? C15 H15G 0.9600 . ? C15 H15H 0.9600 . ? C15 H15I 0.9600 . ? C20B H20E 0.9700 . ? C20B H20F 0.9700 . ? C12B H12G 0.9600 . ? C12B H12H 0.9600 . ? C12B H12I 0.9600 . ? C16A H16G 0.9600 . ? C16A H16H 0.9600 . ? C16A H16I 0.9600 . ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag C1 Au1 Cl3 95.83(13) . . ? C1 Au1 Cl1 85.64(13) . . ? Cl3 Au1 Cl1 175.80(5) . . ? C1 Au1 Cl2 174.25(13) . . ? Cl3 Au1 Cl2 89.82(6) . . ? Cl1 Au1 Cl2 88.79(6) . . ? Cl4A Au1A Cl3A 89.42(5) . . ? Cl4A Au1A Cl5A 90.03(5) . . ? Cl3A Au1A Cl5A 179.16(5) . . ? Cl4A Au1A Cl2A 179.01(6) . . ? Cl3A Au1A Cl2A 90.18(5) . . ? Cl5A Au1A Cl2A 90.38(5) . . ? Cl4B Au1B Cl5B 89.89(7) . . ? Cl4B Au1B Cl2B 178.72(8) . . ? Cl5B Au1B Cl2B 89.88(6) . . ? Cl4B Au1B Cl3B 90.74(8) . . ? Cl5B Au1B Cl3B 178.85(7) . . ? Cl2B Au1B Cl3B 89.51(7) . . ? C1 N1 C5 126.9(4) . . ? C1 N1 C4 112.6(4) . . ? C5 N1 C4 120.4(3) . . ? C24A C25A C23A 108.0(4) . . ? C24A C25A C2A 111.9(4) . . ? C23A C25A C2A 108.9(4) . . ? C24A C25A H25A 109.3 . . ? C23A C25A H25A 109.3 . . ? C2A C25A H25A 109.3 . . ? C1B C2B C3B 98.7(4) . . ? C1B C2B C25B 115.8(4) . . ? C3B C2B C25B 110.7(4) . . ? C1B C2B C17B 109.7(4) . . ? C3B C2B C17B 114.5(4) . . ? C25B C2B C17B 107.5(4) . . ? C1A N1A C5A 124.8(4) . . ? C1A N1A C4A 112.0(4) . . ? C5A N1A C4A 122.9(4) . . ? C24 C21 C20 110.3(4) . . ? C24 C21 C22 108.5(4) . . ? C20 C21 C22 108.7(5) . . ? C24 C21 H21A 109.8 . . ? C20 C21 H21A 109.8 . . ? C22 C21 H21A 109.8 . . ? C26A C4A C3A 115.3(4) . . ? C26A C4A C27A 108.9(4) . . ? C3A C4A C27A 111.7(4) . . ? C26A C4A N1A 110.2(4) . . ? C3A C4A N1A 99.4(4) . . ? C27A C4A N1A 111.0(4) . . ? C24B C25B C23B 107.9(4) . . ? C24B C25B C2B 113.5(4) . . ? C23B C25B C2B 106.9(4) . . ? C24B C25B H25B 109.5 . . ? C23B C25B H25B 109.5 . . ? C2B C25B H25B 109.5 . . ? C4A C26A H26A 109.5 . . ? C4A C26A H26B 109.5 . . ? H26A C26A H26B 109.5 . . ? C4A C26A H26C 109.5 . . ? H26A C26A H26C 109.5 . . ? H26B C26A H26C 109.5 . . ? C6 C5 C10 122.4(4) . . ? C6 C5 N1 120.2(4) . . ? C10 C5 N1 117.3(4) . . ? C1B N1B C5B 123.8(4) . . ? C1B N1B C4B 111.9(4) . . ? C5B N1B C4B 124.2(4) . . ? N1 C1 C2 111.4(4) . . ? N1 C1 Au1 121.6(3) . . ? C2 C1 Au1 126.1(3) . . ? C4A C3A C2A 108.4(4) . . ? C4A C3A H3AA 110.0 . . ? C2A C3A H3AA 110.0 . . ? C4A C3A H3AB 110.0 . . ? C2A C3A H3AB 110.0 . . ? H3AA C3A H3AB 108.4 . . ? C20B C19B C18B 109.2(5) . . ? C20B C19B C23B 109.6(5) . . ? C18B C19B C23B 109.7(4) . . ? C20B C19B H19A 109.4 . . ? C18B C19B H19A 109.4 . . ? C23B C19B H19A 109.4 . . ? C8A C9A C10A 121.4(5) . . ? C8A C9A H9AA 119.3 . . ? C10A C9A H9AA 119.3 . . ? C4A C27A H27A 109.5 . . ? C4A C27A H27B 109.5 . . ? H27A C27A H27B 109.5 . . ? C4A C27A H27C 109.5 . . ? H27A C27A H27C 109.5 . . ? H27B C27A H27C 109.5 . . ? C5 C6 C7 117.9(4) . . ? C5 C6 C14 126.0(4) . . ? C7 C6 C14 116.0(4) . . ? N1B C1B C2B 114.5(4) . . ? N1B C1B Cl1B 118.5(4) . . ? C2B C1B Cl1B 127.0(4) . . ? C4B C27B H27D 109.5 . . ? C4B C27B H27E 109.5 . . ? H27D C27B H27E 109.5 . . ? C4B C27B H27F 109.5 . . ? H27D C27B H27F 109.5 . . ? H27E C27B H27F 109.5 . . ? C9 C10 C5 115.6(4) . . ? C9 C10 C11 116.8(4) . . ? C5 C10 C11 127.6(4) . . ? C27 C4 C26 108.7(4) . . ? C27 C4 C3 112.2(4) . . ? C26 C4 C3 114.4(4) . . ? C27 C4 N1 110.1(4) . . ? C26 C4 N1 110.6(4) . . ? C3 C4 N1 100.6(3) . . ? C9B C10B C5B 116.1(5) . . ? C9B C10B C11B 119.1(5) . . ? C5B C10B C11B 124.6(4) . . ? C18A C17A C22A 107.2(4) . . ? C18A C17A C2A 107.6(4) . . ? C22A C17A C2A 113.4(4) . . ? C18A C17A H17A 109.5 . . ? C22A C17A H17A 109.5 . . ? C2A C17A H17A 109.5 . . ? C14A C15A H15A 109.5 . . ? C14A C15A H15B 109.5 . . ? H15A C15A H15B 109.5 . . ? C14A C15A H15C 109.5 . . ? H15A C15A H15C 109.5 . . ? H15B C15A H15C 109.5 . . ? C1 C2 C3 99.0(4) . . ? C1 C2 C17 118.3(4) . . ? C3 C2 C17 111.3(4) . . ? C1 C2 C25 108.7(4) . . ? C3 C2 C25 113.6(4) . . ? C17 C2 C25 106.1(4) . . ? C1A C2A C3A 98.1(3) . . ? C1A C2A C17A 116.4(4) . . ? C3A C2A C17A 111.6(4) . . ? C1A C2A C25A 110.1(4) . . ? C3A C2A C25A 113.7(4) . . ? C17A C2A C25A 107.0(4) . . ? C19B C23B C25B 110.0(4) . . ? C19B C23B H23A 109.7 . . ? C25B C23B H23A 109.7 . . ? C19B C23B H23B 109.7 . . ? C25B C23B H23B 109.7 . . ? H23A C23B H23B 108.2 . . ? N1A C1A C2A 114.7(4) . . ? N1A C1A Cl1A 119.7(4) . . ? C2A C1A Cl1A 125.6(3) . . ? C6A C5A C10A 123.7(4) . . ? C6A C5A N1A 118.2(4) . . ? C10A C5A N1A 118.1(4) . . ? C21A C20A C19A 108.8(4) . . ? C21A C20A H20A 109.9 . . ? C19A C20A H20A 109.9 . . ? C21A C20A H20B 109.9 . . ? C19A C20A H20B 109.9 . . ? H20A C20A H20B 108.3 . . ? C6B C14B C15B 110.3(5) . . ? C6B C14B C16B 112.1(5) . . ? C15B C14B C16B 109.9(5) . . ? C6B C14B H14A 108.1 . . ? C15B C14B H14A 108.1 . . ? C16B C14B H14A 108.1 . . ? C17 C22 C21 110.1(4) . . ? C17 C22 H22A 109.6 . . ? C21 C22 H22A 109.6 . . ? C17 C22 H22B 109.6 . . ? C21 C22 H22B 109.6 . . ? H22A C22 H22B 108.1 . . ? C11A C12A H12A 109.5 . . ? C11A C12A H12B 109.5 . . ? H12A C12A H12B 109.5 . . ? C11A C12A H12C 109.5 . . ? H12A C12A H12C 109.5 . . ? H12B C12A H12C 109.5 . . ? C19 C23 C25 109.6(4) . . ? C19 C23 H23C 109.7 . . ? C25 C23 H23C 109.7 . . ? C19 C23 H23D 109.7 . . ? C25 C23 H23D 109.7 . . ? H23C C23 H23D 108.2 . . ? C6 C14 C15 110.7(4) . . ? C6 C14 C16 112.5(4) . . ? C15 C14 C16 108.5(4) . . ? C6 C14 H14B 108.4 . . ? C15 C14 H14B 108.4 . . ? C16 C14 H14B 108.4 . . ? C4B C3B C2B 109.1(4) . . ? C4B C3B H3BA 109.9 . . ? C2B C3B H3BA 109.9 . . ? C4B C3B H3BB 109.9 . . ? C2B C3B H3BB 109.9 . . ? H3BA C3B H3BB 108.3 . . ? C8B C9B C10B 121.9(5) . . ? C8B C9B H9BA 119.1 . . ? C10B C9B H9BA 119.1 . . ? C22B C17B C18B 108.3(4) . . ? C22B C17B C2B 111.7(4) . . ? C18B C17B C2B 107.8(4) . . ? C22B C17B H17B 109.6 . . ? C18B C17B H17B 109.6 . . ? C2B C17B H17B 109.6 . . ? C9A C10A C5A 116.5(4) . . ? C9A C10A C11A 119.4(4) . . ? C5A C10A C11A 124.0(4) . . ? C21B C22B C17B 110.7(4) . . ? C21B C22B H22C 109.5 . . ? C17B C22B H22C 109.5 . . ? C21B C22B H22D 109.5 . . ? C17B C22B H22D 109.5 . . ? H22C C22B H22D 108.1 . . ? C4B C26B H26D 109.5 . . ? C4B C26B H26E 109.5 . . ? H26D C26B H26E 109.5 . . ? C4B C26B H26F 109.5 . . ? H26D C26B H26F 109.5 . . ? H26E C26B H26F 109.5 . . ? C11A C13A H13A 109.5 . . ? C11A C13A H13B 109.5 . . ? H13A C13A H13B 109.5 . . ? C11A C13A H13C 109.5 . . ? H13A C13A H13C 109.5 . . ? H13B C13A H13C 109.5 . . ? C8A C7A C6A 121.9(5) . . ? C8A C7A H7AA 119.1 . . ? C6A C7A H7AA 119.1 . . ? C21 C24 C25 110.5(4) . . ? C21 C24 H24A 109.5 . . ? C25 C24 H24A 109.5 . . ? C21 C24 H24B 109.5 . . ? C25 C24 H24B 109.5 . . ? H24A C24 H24B 108.1 . . ? C10A C11A C13A 111.8(4) . . ? C10A C11A C12A 110.6(4) . . ? C13A C11A C12A 109.8(4) . . ? C10A C11A H11A 108.2 . . ? C13A C11A H11A 108.2 . . ? C12A C11A H11A 108.2 . . ? C20A C21A C24A 110.6(4) . . ? C20A C21A C22A 108.9(4) . . ? C24A C21A C22A 109.9(4) . . ? C20A C21A H21B 109.1 . . ? C24A C21A H21B 109.1 . . ? C22A C21A H21B 109.1 . . ? C21A C22A C17A 109.7(4) . . ? C21A C22A H22E 109.7 . . ? C17A C22A H22E 109.7 . . ? C21A C22A H22F 109.7 . . ? C17A C22A H22F 109.7 . . ? H22E C22A H22F 108.2 . . ? C4 C27 H27G 109.5 . . ? C4 C27 H27H 109.5 . . ? H27G C27 H27H 109.5 . . ? C4 C27 H27I 109.5 . . ? H27G C27 H27I 109.5 . . ? H27H C27 H27I 109.5 . . ? C19A C18A C17A 110.0(4) . . ? C19A C18A H18A 109.7 . . ? C17A C18A H18A 109.7 . . ? C19A C18A H18B 109.7 . . ? C17A C18A H18B 109.7 . . ? H18A C18A H18B 108.2 . . ? C7B C6B C5B 116.2(5) . . ? C7B C6B C14B 118.5(5) . . ? C5B C6B C14B 125.3(5) . . ? C20A C19A C18A 110.2(5) . . ? C20A C19A C23A 108.5(4) . . ? C18A C19A C23A 109.9(4) . . ? C20A C19A H19B 109.4 . . ? C18A C19A H19B 109.4 . . ? C23A C19A H19B 109.4 . . ? C4 C26 H26G 109.5 . . ? C4 C26 H26H 109.5 . . ? H26G C26 H26H 109.5 . . ? C4 C26 H26I 109.5 . . ? H26G C26 H26I 109.5 . . ? H26H C26 H26I 109.5 . . ? C19A C23A C25A 109.7(4) . . ? C19A C23A H23E 109.7 . . ? C25A C23A H23E 109.7 . . ? C19A C23A H23F 109.7 . . ? C25A C23A H23F 109.7 . . ? H23E C23A H23F 108.2 . . ? C10 C11 C12 112.0(5) . . ? C10 C11 C13 113.1(5) . . ? C12 C11 C13 106.5(5) . . ? C10 C11 H11B 108.4 . . ? C12 C11 H11B 108.4 . . ? C13 C11 H11B 108.4 . . ? C21B C24B C25B 109.9(4) . . ? C21B C24B H24C 109.7 . . ? C25B C24B H24C 109.7 . . ? C21B C24B H24D 109.7 . . ? C25B C24B H24D 109.7 . . ? H24C C24B H24D 108.2 . . ? C4 C3 C2 107.9(4) . . ? C4 C3 H3A 110.1 . . ? C2 C3 H3A 110.1 . . ? C4 C3 H3B 110.1 . . ? C2 C3 H3B 110.1 . . ? H3A C3 H3B 108.4 . . ? C8B C7B C6B 121.5(5) . . ? C8B C7B H7BA 119.3 . . ? C6B C7B H7BA 119.3 . . ? C6A C14A C16A 112.2(4) . . ? C6A C14A C15A 110.2(4) . . ? C16A C14A C15A 110.1(4) . . ? C6A C14A H14C 108.1 . . ? C16A C14A H14C 108.1 . . ? C15A C14A H14C 108.1 . . ? C24 C25 C23 107.8(4) . . ? C24 C25 C2 111.4(4) . . ? C23 C25 C2 109.5(4) . . ? C24 C25 H25C 109.4 . . ? C23 C25 H25C 109.4 . . ? C2 C25 H25C 109.4 . . ? C21A C24A C25A 109.8(4) . . ? C21A C24A H24E 109.7 . . ? C25A C24A H24E 109.7 . . ? C21A C24A H24F 109.7 . . ? C25A C24A H24F 109.7 . . ? H24E C24A H24F 108.2 . . ? C7B C8B C9B 120.4(5) . . ? C7B C8B H8BA 119.8 . . ? C9B C8B H8BA 119.8 . . ? C11 C12 H12D 109.5 . . ? C11 C12 H12E 109.5 . . ? H12D C12 H12E 109.5 . . ? C11 C12 H12F 109.5 . . ? H12D C12 H12F 109.5 . . ? H12E C12 H12F 109.5 . . ? C7A C8A C9A 120.1(4) . . ? C7A C8A H8AA 120.0 . . ? C9A C8A H8AA 120.0 . . ? C19B C18B C17B 109.6(4) . . ? C19B C18B H18C 109.8 . . ? C17B C18B H18C 109.8 . . ? C19B C18B H18D 109.8 . . ? C17B C18B H18D 109.8 . . ? H18C C18B H18D 108.2 . . ? C14B C16B H16A 109.5 . . ? C14B C16B H16B 109.5 . . ? H16A C16B H16B 109.5 . . ? C14B C16B H16C 109.5 . . ? H16A C16B H16C 109.5 . . ? H16B C16B H16C 109.5 . . ? C5A C6A C7A 116.2(4) . . ? C5A C6A C14A 123.4(4) . . ? C7A C6A C14A 120.2(4) . . ? C10B C11B C13B 112.6(4) . . ? C10B C11B C12B 110.2(4) . . ? C13B C11B C12B 109.3(5) . . ? C10B C11B H11C 108.2 . . ? C13B C11B H11C 108.2 . . ? C12B C11B H11C 108.2 . . ? C11B C13B H13D 109.5 . . ? C11B C13B H13E 109.5 . . ? H13D C13B H13E 109.5 . . ? C11B C13B H13F 109.5 . . ? H13D C13B H13F 109.5 . . ? H13E C13B H13F 109.5 . . ? C27B C4B C26B 109.8(4) . . ? C27B C4B C3B 115.2(4) . . ? C26B C4B C3B 111.3(4) . . ? C27B C4B N1B 110.2(4) . . ? C26B C4B N1B 110.2(4) . . ? C3B C4B N1B 99.8(4) . . ? C8 C7 C6 121.4(5) . . ? C8 C7 H7A 119.3 . . ? C6 C7 H7A 119.3 . . ? C10B C5B C6B 123.9(4) . . ? C10B C5B N1B 117.5(4) . . ? C6B C5B N1B 118.6(4) . . ? C21 C20 C19 109.4(4) . . ? C21 C20 H20C 109.8 . . ? C19 C20 H20C 109.8 . . ? C21 C20 H20D 109.8 . . ? C19 C20 H20D 109.8 . . ? H20C C20 H20D 108.2 . . ? C14B C15B H15D 109.5 . . ? C14B C15B H15E 109.5 . . ? H15D C15B H15E 109.5 . . ? C14B C15B H15F 109.5 . . ? H15D C15B H15F 109.5 . . ? H15E C15B H15F 109.5 . . ? C11 C13 H13G 109.5 . . ? C11 C13 H13H 109.5 . . ? H13G C13 H13H 109.5 . . ? C11 C13 H13I 109.5 . . ? H13G C13 H13I 109.5 . . ? H13H C13 H13I 109.5 . . ? C9 C8 C7 119.6(4) . . ? C9 C8 H8A 120.2 . . ? C7 C8 H8A 120.2 . . ? C22 C17 C18 107.9(4) . . ? C22 C17 C2 113.2(4) . . ? C18 C17 C2 109.0(4) . . ? C22 C17 H17C 108.9 . . ? C18 C17 H17C 108.9 . . ? C2 C17 H17C 108.9 . . ? C8 C9 C10 123.0(5) . . ? C8 C9 H9A 118.5 . . ? C10 C9 H9A 118.5 . . ? C19 C18 C17 110.0(4) . . ? C19 C18 H18E 109.7 . . ? C17 C18 H18E 109.7 . . ? C19 C18 H18F 109.7 . . ? C17 C18 H18F 109.7 . . ? H18E C18 H18F 108.2 . . ? C18 C19 C23 110.0(4) . . ? C18 C19 C20 109.5(5) . . ? C23 C19 C20 108.7(5) . . ? C18 C19 H19C 109.5 . . ? C23 C19 H19C 109.5 . . ? C20 C19 H19C 109.5 . . ? C14 C16 H16D 109.5 . . ? C14 C16 H16E 109.5 . . ? H16D C16 H16E 109.5 . . ? C14 C16 H16F 109.5 . . ? H16D C16 H16F 109.5 . . ? H16E C16 H16F 109.5 . . ? C22B C21B C20B 110.1(5) . . ? C22B C21B C24B 109.2(4) . . ? C20B C21B C24B 108.8(5) . . ? C22B C21B H21C 109.6 . . ? C20B C21B H21C 109.6 . . ? C24B C21B H21C 109.6 . . ? C14 C15 H15G 109.5 . . ? C14 C15 H15H 109.5 . . ? H15G C15 H15H 109.5 . . ? C14 C15 H15I 109.5 . . ? H15G C15 H15I 109.5 . . ? H15H C15 H15I 109.5 . . ? C19B C20B C21B 109.6(4) . . ? C19B C20B H20E 109.8 . . ? C21B C20B H20E 109.8 . . ? C19B C20B H20F 109.8 . . ? C21B C20B H20F 109.8 . . ? H20E C20B H20F 108.2 . . ? C11B C12B H12G 109.5 . . ? C11B C12B H12H 109.5 . . ? H12G C12B H12H 109.5 . . ? C11B C12B H12I 109.5 . . ? H12G C12B H12I 109.5 . . ? H12H C12B H12I 109.5 . . ? C14A C16A H16G 109.5 . . ? C14A C16A H16H 109.5 . . ? H16G C16A H16H 109.5 . . ? C14A C16A H16I 109.5 . . ? H16G C16A H16I 109.5 . . ? H16H C16A H16I 109.5 . . ? 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 C1A N1A C4A C26A 108.0(5) . . . . ? C5A N1A C4A C26A -66.9(5) . . . . ? C1A N1A C4A C3A -13.6(5) . . . . ? C5A N1A C4A C3A 171.6(4) . . . . ? C1A N1A C4A C27A -131.3(4) . . . . ? C5A N1A C4A C27A 53.9(5) . . . . ? C1B C2B C25B C24B 68.9(5) . . . . ? C3B C2B C25B C24B -179.9(4) . . . . ? C17B C2B C25B C24B -54.1(5) . . . . ? C1B C2B C25B C23B -172.2(4) . . . . ? C3B C2B C25B C23B -61.0(5) . . . . ? C17B C2B C25B C23B 64.8(5) . . . . ? C1 N1 C5 C6 91.1(6) . . . . ? C4 N1 C5 C6 -89.1(5) . . . . ? C1 N1 C5 C10 -92.6(6) . . . . ? C4 N1 C5 C10 87.3(5) . . . . ? C5 N1 C1 C2 164.3(4) . . . . ? C4 N1 C1 C2 -15.5(5) . . . . ? C5 N1 C1 Au1 -25.6(6) . . . . ? C4 N1 C1 Au1 154.6(3) . . . . ? Cl3 Au1 C1 N1 79.4(4) . . . . ? Cl1 Au1 C1 N1 -96.6(4) . . . . ? Cl3 Au1 C1 C2 -112.1(4) . . . . ? Cl1 Au1 C1 C2 71.9(4) . . . . ? C26A C4A C3A C2A -92.9(5) . . . . ? C27A C4A C3A C2A 142.1(4) . . . . ? N1A C4A C3A C2A 24.9(5) . . . . ? C10 C5 C6 C7 -2.0(7) . . . . ? N1 C5 C6 C7 174.3(4) . . . . ? C10 C5 C6 C14 175.5(5) . . . . ? N1 C5 C6 C14 -8.3(7) . . . . ? C5B N1B C1B C2B 174.0(4) . . . . ? C4B N1B C1B C2B -2.8(6) . . . . ? C5B N1B C1B Cl1B -5.1(7) . . . . ? C4B N1B C1B Cl1B 178.1(4) . . . . ? C3B C2B C1B N1B 16.5(6) . . . . ? C25B C2B C1B N1B 134.6(5) . . . . ? C17B C2B C1B N1B -103.5(5) . . . . ? C3B C2B C1B Cl1B -164.4(4) . . . . ? C25B C2B C1B Cl1B -46.3(6) . . . . ? C17B C2B C1B Cl1B 75.6(6) . . . . ? C6 C5 C10 C9 1.4(7) . . . . ? N1 C5 C10 C9 -174.9(4) . . . . ? C6 C5 C10 C11 -177.1(5) . . . . ? N1 C5 C10 C11 6.6(7) . . . . ? C1 N1 C4 C27 -122.0(5) . . . . ? C5 N1 C4 C27 58.1(5) . . . . ? C1 N1 C4 C26 117.8(5) . . . . ? C5 N1 C4 C26 -62.0(5) . . . . ? C1 N1 C4 C3 -3.4(5) . . . . ? C5 N1 C4 C3 176.7(4) . . . . ? N1 C1 C2 C3 27.0(5) . . . . ? Au1 C1 C2 C3 -142.5(4) . . . . ? N1 C1 C2 C17 147.2(4) . . . . ? Au1 C1 C2 C17 -22.3(6) . . . . ? N1 C1 C2 C25 -91.8(4) . . . . ? Au1 C1 C2 C25 98.7(4) . . . . ? C4A C3A C2A C1A -26.4(5) . . . . ? C4A C3A C2A C17A -149.0(4) . . . . ? C4A C3A C2A C25A 89.8(5) . . . . ? C18A C17A C2A C1A -172.6(4) . . . . ? C22A C17A C2A C1A 69.0(5) . . . . ? C18A C17A C2A C3A -61.2(5) . . . . ? C22A C17A C2A C3A -179.6(4) . . . . ? C18A C17A C2A C25A 63.9(5) . . . . ? C22A C17A C2A C25A -54.6(5) . . . . ? C24A C25A C2A C1A -71.4(5) . . . . ? C23A C25A C2A C1A 169.3(4) . . . . ? C24A C25A C2A C3A 179.7(4) . . . . ? C23A C25A C2A C3A 60.4(5) . . . . ? C24A C25A C2A C17A 56.0(5) . . . . ? C23A C25A C2A C17A -63.3(5) . . . . ? C20B C19B C23B C25B -59.8(5) . . . . ? C18B C19B C23B C25B 60.1(6) . . . . ? C24B C25B C23B C19B 59.5(5) . . . . ? C2B C25B C23B C19B -63.0(5) . . . . ? C5A N1A C1A C2A 171.2(4) . . . . ? C4A N1A C1A C2A -3.5(5) . . . . ? C5A N1A C1A Cl1A -8.5(6) . . . . ? C4A N1A C1A Cl1A 176.8(3) . . . . ? C3A C2A C1A N1A 18.5(5) . . . . ? C17A C2A C1A N1A 137.5(4) . . . . ? C25A C2A C1A N1A -100.5(5) . . . . ? C3A C2A C1A Cl1A -161.8(4) . . . . ? C17A C2A C1A Cl1A -42.8(6) . . . . ? C25A C2A C1A Cl1A 79.2(5) . . . . ? C1A N1A C5A C6A 97.7(5) . . . . ? C4A N1A C5A C6A -88.1(5) . . . . ? C1A N1A C5A C10A -81.4(6) . . . . ? C4A N1A C5A C10A 92.8(5) . . . . ? C24 C21 C22 C17 -58.6(5) . . . . ? C20 C21 C22 C17 61.3(5) . . . . ? C5 C6 C14 C15 -115.0(5) . . . . ? C7 C6 C14 C15 62.5(6) . . . . ? C5 C6 C14 C16 123.5(5) . . . . ? C7 C6 C14 C16 -59.0(6) . . . . ? C1B C2B C3B C4B -23.9(5) . . . . ? C25B C2B C3B C4B -145.8(4) . . . . ? C17B C2B C3B C4B 92.4(5) . . . . ? C5B C10B C9B C8B 1.1(7) . . . . ? C11B C10B C9B C8B -174.9(5) . . . . ? C1B C2B C17B C22B -72.1(5) . . . . ? C3B C2B C17B C22B 178.0(4) . . . . ? C25B C2B C17B C22B 54.6(5) . . . . ? C1B C2B C17B C18B 169.0(4) . . . . ? C3B C2B C17B C18B 59.1(5) . . . . ? C25B C2B C17B C18B -64.4(5) . . . . ? C8A C9A C10A C5A -0.1(7) . . . . ? C8A C9A C10A C11A 176.5(4) . . . . ? C6A C5A C10A C9A 4.6(7) . . . . ? N1A C5A C10A C9A -176.4(4) . . . . ? C6A C5A C10A C11A -171.9(4) . . . . ? N1A C5A C10A C11A 7.1(7) . . . . ? C18B C17B C22B C21B 59.0(6) . . . . ? C2B C17B C22B C21B -59.7(6) . . . . ? C20 C21 C24 C25 -59.1(6) . . . . ? C22 C21 C24 C25 59.9(5) . . . . ? C9A C10A C11A C13A 57.0(6) . . . . ? C5A C10A C11A C13A -126.6(5) . . . . ? C9A C10A C11A C12A -65.7(6) . . . . ? C5A C10A C11A C12A 110.7(5) . . . . ? C19A C20A C21A C24A 59.9(6) . . . . ? C19A C20A C21A C22A -61.0(6) . . . . ? C20A C21A C22A C17A 63.1(5) . . . . ? C24A C21A C22A C17A -58.2(5) . . . . ? C18A C17A C22A C21A -61.5(5) . . . . ? C2A C17A C22A C21A 57.1(5) . . . . ? C22A C17A C18A C19A 59.6(5) . . . . ? C2A C17A C18A C19A -62.8(5) . . . . ? C15B C14B C6B C7B -64.1(7) . . . . ? C16B C14B C6B C7B 58.7(6) . . . . ? C15B C14B C6B C5B 112.5(6) . . . . ? C16B C14B C6B C5B -124.7(5) . . . . ? C21A C20A C19A C18A 59.7(6) . . . . ? C21A C20A C19A C23A -60.7(6) . . . . ? C17A C18A C19A C20A -59.9(5) . . . . ? C17A C18A C19A C23A 59.7(6) . . . . ? C20A C19A C23A C25A 62.5(5) . . . . ? C18A C19A C23A C25A -58.1(5) . . . . ? C24A C25A C23A C19A -61.3(5) . . . . ? C2A C25A C23A C19A 60.5(5) . . . . ? C9 C10 C11 C12 60.0(7) . . . . ? C5 C10 C11 C12 -121.6(6) . . . . ? C9 C10 C11 C13 -60.4(6) . . . . ? C5 C10 C11 C13 118.1(6) . . . . ? C23B C25B C24B C21B -60.7(5) . . . . ? C2B C25B C24B C21B 57.6(5) . . . . ? C27 C4 C3 C2 137.7(4) . . . . ? C26 C4 C3 C2 -97.9(5) . . . . ? N1 C4 C3 C2 20.6(5) . . . . ? C1 C2 C3 C4 -28.1(5) . . . . ? C17 C2 C3 C4 -153.4(4) . . . . ? C25 C2 C3 C4 86.9(5) . . . . ? C5B C6B C7B C8B -0.3(7) . . . . ? C14B C6B C7B C8B 176.6(5) . . . . ? C21 C24 C25 C23 59.3(5) . . . . ? C21 C24 C25 C2 -60.9(5) . . . . ? C19 C23 C25 C24 -61.1(5) . . . . ? C19 C23 C25 C2 60.2(5) . . . . ? C1 C2 C25 C24 -71.5(5) . . . . ? C3 C2 C25 C24 179.4(4) . . . . ? C17 C2 C25 C24 56.7(5) . . . . ? C1 C2 C25 C23 169.4(4) . . . . ? C3 C2 C25 C23 60.2(5) . . . . ? C17 C2 C25 C23 -62.4(5) . . . . ? C20A C21A C24A C25A -59.7(5) . . . . ? C22A C21A C24A C25A 60.6(5) . . . . ? C23A C25A C24A C21A 59.3(5) . . . . ? C2A C25A C24A C21A -60.6(5) . . . . ? C6B C7B C8B C9B -2.0(8) . . . . ? C10B C9B C8B C7B 1.6(8) . . . . ? C6A C7A C8A C9A 1.8(7) . . . . ? C10A C9A C8A C7A -3.0(7) . . . . ? C20B C19B C18B C17B 61.3(6) . . . . ? C23B C19B C18B C17B -58.8(6) . . . . ? C22B C17B C18B C19B -60.1(6) . . . . ? C2B C17B C18B C19B 61.0(6) . . . . ? C10A C5A C6A C7A -5.7(7) . . . . ? N1A C5A C6A C7A 175.3(4) . . . . ? C10A C5A C6A C14A 169.5(4) . . . . ? N1A C5A C6A C14A -9.5(7) . . . . ? C8A C7A C6A C5A 2.3(7) . . . . ? C8A C7A C6A C14A -173.0(5) . . . . ? C16A C14A C6A C5A 133.6(5) . . . . ? C15A C14A C6A C5A -103.4(5) . . . . ? C16A C14A C6A C7A -51.4(6) . . . . ? C15A C14A C6A C7A 71.7(6) . . . . ? C9B C10B C11B C13B -57.2(6) . . . . ? C5B C10B C11B C13B 127.1(5) . . . . ? C9B C10B C11B C12B 65.1(6) . . . . ? C5B C10B C11B C12B -110.5(6) . . . . ? C2B C3B C4B C27B -95.2(5) . . . . ? C2B C3B C4B C26B 139.0(4) . . . . ? C2B C3B C4B N1B 22.8(5) . . . . ? C1B N1B C4B C27B 109.1(5) . . . . ? C5B N1B C4B C27B -67.7(6) . . . . ? C1B N1B C4B C26B -129.6(5) . . . . ? C5B N1B C4B C26B 53.6(6) . . . . ? C1B N1B C4B C3B -12.5(5) . . . . ? C5B N1B C4B C3B 170.7(4) . . . . ? C5 C6 C7 C8 0.2(7) . . . . ? C14 C6 C7 C8 -177.5(5) . . . . ? C9B C10B C5B C6B -3.6(7) . . . . ? C11B C10B C5B C6B 172.2(5) . . . . ? C9B C10B C5B N1B 177.9(4) . . . . ? C11B C10B C5B N1B -6.3(7) . . . . ? C7B C6B C5B C10B 3.2(7) . . . . ? C14B C6B C5B C10B -173.5(5) . . . . ? C7B C6B C5B N1B -178.3(4) . . . . ? C14B C6B C5B N1B 5.0(7) . . . . ? C1B N1B C5B C10B 94.3(6) . . . . ? C4B N1B C5B C10B -89.3(6) . . . . ? C1B N1B C5B C6B -84.3(6) . . . . ? C4B N1B C5B C6B 92.1(6) . . . . ? C24 C21 C20 C19 59.0(6) . . . . ? C22 C21 C20 C19 -59.8(6) . . . . ? C6 C7 C8 C9 1.9(8) . . . . ? C21 C22 C17 C18 -61.0(5) . . . . ? C21 C22 C17 C2 59.7(5) . . . . ? C1 C2 C17 C22 65.5(6) . . . . ? C3 C2 C17 C22 179.2(4) . . . . ? C25 C2 C17 C22 -56.8(5) . . . . ? C1 C2 C17 C18 -174.4(4) . . . . ? C3 C2 C17 C18 -60.7(5) . . . . ? C25 C2 C17 C18 63.3(5) . . . . ? C7 C8 C9 C10 -2.5(8) . . . . ? C5 C10 C9 C8 0.9(7) . . . . ? C11 C10 C9 C8 179.6(5) . . . . ? C22 C17 C18 C19 60.3(6) . . . . ? C2 C17 C18 C19 -63.0(6) . . . . ? C17 C18 C19 C23 59.1(6) . . . . ? C17 C18 C19 C20 -60.3(6) . . . . ? C25 C23 C19 C18 -57.6(6) . . . . ? C25 C23 C19 C20 62.3(5) . . . . ? C21 C20 C19 C18 59.7(6) . . . . ? C21 C20 C19 C23 -60.4(6) . . . . ? C17B C22B C21B C20B -58.9(6) . . . . ? C17B C22B C21B C24B 60.5(6) . . . . ? C25B C24B C21B C22B -58.5(6) . . . . ? C25B C24B C21B C20B 61.7(6) . . . . ? C18B C19B C20B C21B -60.2(6) . . . . ? C23B C19B C20B C21B 60.0(6) . . . . ? C22B C21B C20B C19B 58.9(6) . . . . ? C24B C21B C20B C19B -60.7(6) . . . . ? _diffrn_measured_fraction_theta_max 0.998 _diffrn_reflns_theta_full 26.00 _diffrn_measured_fraction_theta_full 0.998 _refine_diff_density_max 2.902 _refine_diff_density_min -1.139 _refine_diff_density_rms 0.127 _iucr_refine_instructions_details ; TITL a in P2(1)/c CELL 0.71073 25.5845 17.7129 18.9015 90.000 100.103 90.000 ZERR 4.00 0.0009 0.0005 0.0007 0.000 0.003 0.000 LATT 1 SYMM - X, 1/2 + Y, 1/2 - Z SFAC C H N CL AU UNIT 324 468 12 52 12 MERG 2 FMAP 2 PLAN 20 ACTA OMIT -12 1 1 OMIT 16 0 2 OMIT 25 0 2 OMIT -4 1 3 OMIT -2 52 BOND BOND $H CONF SIZE 0.230 0.350 0.490 L.S. 4 WGHT 0.045000 36.000000 FVAR 0.09097 AU1 5 0.504477 0.885290 0.175835 11.00000 0.02360 0.01399 = 0.01344 -0.00152 0.00301 0.00192 CL1 4 0.572070 0.959192 0.148742 11.00000 0.02426 0.03421 = 0.02319 0.00608 0.00885 0.00179 CL3 4 0.442434 0.807609 0.208031 11.00000 0.03510 0.02300 = 0.03709 -0.00016 0.00407 -0.01060 AU1A 5 0.174846 1.006013 0.178114 11.00000 0.01980 0.02158 = 0.02098 -0.00292 0.00131 0.00140 AU1B 5 0.176270 0.502760 0.137777 11.00000 0.02263 0.02703 = 0.02608 -0.00047 -0.00058 -0.00162 CL1A 4 0.780964 0.076808 -0.002934 11.00000 0.01364 0.03982 = 0.01418 -0.00472 0.00312 -0.01353 CL2A 4 0.218451 1.078709 0.107163 11.00000 0.02989 0.03618 = 0.03697 0.00960 0.00297 -0.00280 CL5B 4 0.197361 0.491303 0.026088 11.00000 0.04778 0.05333 = 0.03188 -0.00684 0.00788 -0.00012 CL5A 4 0.096732 1.064961 0.132648 11.00000 0.02599 0.03643 = 0.02858 -0.00242 -0.00344 0.00754 CL3A 4 0.252504 0.947476 0.225115 11.00000 0.02501 0.03103 = 0.04866 0.00742 0.00767 0.00888 CL4A 4 0.131912 0.932143 0.247371 11.00000 0.02664 0.05064 = 0.04311 0.01841 0.00984 0.00316 CL3B 4 0.153522 0.515303 0.248821 11.00000 0.05165 0.08058 = 0.03540 -0.01254 0.01609 -0.02742 CL2 4 0.534862 0.787213 0.112770 11.00000 0.07454 0.02913 = 0.03660 -0.01125 0.01844 0.01647 CL2B 4 0.165996 0.629686 0.120836 11.00000 0.05058 0.03071 = 0.06336 0.00337 0.01802 0.01194 CL1B 4 0.128194 0.315541 0.763007 11.00000 0.02184 0.04806 = 0.03161 0.02377 0.00125 0.00018 CL4B 4 0.188477 0.376842 0.155208 11.00000 0.10211 0.02804 = 0.05842 0.00889 -0.00895 0.00150 N1 3 0.496909 0.987223 0.294643 11.00000 0.01556 0.01080 = 0.00962 -0.00152 0.00140 -0.00082 C25A 1 0.874443 0.228368 0.012072 11.00000 0.02121 0.01791 = 0.01733 0.00293 0.00483 -0.00137 AFIX 13 H25A 2 0.847139 0.266792 -0.002643 11.00000 -1.20000 AFIX 0 C2B 1 0.205588 0.252264 0.875684 11.00000 0.01373 0.02207 = 0.01754 0.00455 -0.00141 -0.00182 N1A 3 0.767755 0.191037 0.081697 11.00000 0.01457 0.01818 = 0.01080 0.00165 0.00106 -0.00340 C21 1 0.378899 1.006248 0.056557 11.00000 0.02988 0.02708 = 0.01967 -0.00358 -0.00796 0.00773 AFIX 13 H21A 2 0.362394 0.968088 0.022213 11.00000 -1.20000 AFIX 0 C4A 1 0.794216 0.252443 0.133198 11.00000 0.02202 0.01683 = 0.01347 -0.00489 0.00268 -0.00391 C25B 1 0.243147 0.224143 0.825190 11.00000 0.02364 0.02056 = 0.01866 -0.00223 0.00103 -0.00219 AFIX 13 H25B 2 0.227566 0.179704 0.798625 11.00000 -1.20000 AFIX 0 C26A 1 0.782932 0.329968 0.099718 11.00000 0.02884 0.01707 = 0.02170 -0.00525 0.00126 -0.00117 AFIX 137 H26A 2 0.797431 0.368035 0.133717 11.00000 -1.50000 H26B 2 0.745267 0.337003 0.086674 11.00000 -1.50000 H26C 2 0.798965 0.333882 0.057593 11.00000 -1.50000 AFIX 0 C5 1 0.510653 0.927815 0.349554 11.00000 0.01963 0.01036 = 0.01062 0.00063 -0.00003 0.00264 N1B 3 0.113154 0.240527 0.874871 11.00000 0.01462 0.02231 = 0.01919 0.00801 0.00020 -0.00161 C1 1 0.482671 0.977647 0.226036 11.00000 0.01211 0.01284 = 0.01480 0.00185 0.00334 -0.00311 C3A 1 0.851939 0.226321 0.141865 11.00000 0.01502 0.03266 = 0.01201 -0.00376 0.00028 -0.00414 AFIX 23 H3AA 2 0.860899 0.195517 0.184708 11.00000 -1.20000 H3AB 2 0.875457 0.269678 0.146680 11.00000 -1.20000 AFIX 0 C19B 1 0.321509 0.271529 0.913950 11.00000 0.01357 0.03018 = 0.03604 -0.00763 0.00002 -0.00061 AFIX 13 H19A 2 0.355043 0.256907 0.944352 11.00000 -1.20000 AFIX 0 C9A 1 0.628710 0.213927 -0.014235 11.00000 0.01917 0.02106 = 0.02031 -0.00088 -0.00013 0.00088 AFIX 43 H9AA 2 0.609879 0.237582 -0.054759 11.00000 -1.20000 AFIX 0 C27A 1 0.773810 0.250012 0.204587 11.00000 0.02439 0.02530 = 0.01639 -0.00382 0.00566 -0.00216 AFIX 137 H27A 2 0.790809 0.288916 0.235775 11.00000 -1.50000 H27B 2 0.781715 0.201660 0.226849 11.00000 -1.50000 H27C 2 0.736106 0.257933 0.195916 11.00000 -1.50000 AFIX 0 C6 1 0.563039 0.903957 0.369101 11.00000 0.02646 0.01485 = 0.01213 -0.00010 0.00351 0.00032 C1B 1 0.148849 0.267412 0.840246 11.00000 0.01681 0.02574 = 0.02038 0.00915 -0.00052 -0.00102 C27B 1 0.132688 0.239998 1.009268 11.00000 0.03033 0.03378 = 0.02289 0.00586 0.00191 0.00454 AFIX 137 H27D 2 0.095724 0.245858 1.011585 11.00000 -1.50000 H27E 2 0.148746 0.288842 1.007930 11.00000 -1.50000 H27F 2 0.150001 0.212943 1.050855 11.00000 -1.50000 AFIX 0 C10 1 0.468992 0.900120 0.383752 11.00000 0.02328 0.02192 = 0.01521 0.00258 0.00364 -0.00414 C4 1 0.498475 1.070962 0.316540 11.00000 0.02580 0.01055 = 0.01901 -0.00275 0.00058 0.00278 C10B 1 0.026026 0.200652 0.810259 11.00000 0.01771 0.03113 = 0.01822 0.00752 0.00253 -0.00072 C17A 1 0.901854 0.117248 0.092780 11.00000 0.01472 0.02555 = 0.02041 0.00664 0.00193 0.00465 AFIX 13 H17A 2 0.892415 0.083908 0.129958 11.00000 -1.20000 AFIX 0 C15A 1 0.710530 0.004493 0.141499 11.00000 0.03089 0.02231 = 0.03155 0.00433 0.00201 -0.00182 AFIX 137 H15A 2 0.723948 0.000100 0.097325 11.00000 -1.50000 H15B 2 0.674358 -0.012524 0.134253 11.00000 -1.50000 H15C 2 0.731642 -0.025902 0.177765 11.00000 -1.50000 AFIX 0 C2 1 0.457173 1.049434 0.189424 11.00000 0.02378 0.01157 = 0.01233 0.00323 -0.00027 0.00122 C2A 1 0.858648 0.179580 0.074260 11.00000 0.01405 0.02026 = 0.01237 -0.00013 0.00249 0.00108 C23B 1 0.295919 0.201891 0.873474 11.00000 0.01815 0.02605 = 0.02497 0.00239 0.00429 0.00448 AFIX 23 H23A 2 0.289360 0.163713 0.907654 11.00000 -1.20000 H23B 2 0.319893 0.180792 0.844209 11.00000 -1.20000 AFIX 0 C1A 1 0.802126 0.152614 0.053730 11.00000 0.02003 0.01481 = 0.01270 0.00085 0.00192 0.00108 C5A 1 0.710079 0.182635 0.062389 11.00000 0.01485 0.01518 = 0.01424 -0.00393 0.00204 0.00044 C20A 1 0.977434 0.160307 -0.002489 11.00000 0.02119 0.03746 = 0.02819 -0.00007 0.01017 0.00200 AFIX 23 H20A 2 0.987698 0.192461 -0.039278 11.00000 -1.20000 H20B 2 1.004961 0.122710 0.010880 11.00000 -1.20000 AFIX 0 C14B 1 0.067282 0.384721 0.918904 11.00000 0.02370 0.02417 = 0.03715 0.00881 0.00089 0.00452 AFIX 13 H14A 2 0.104425 0.368443 0.930095 11.00000 -1.20000 AFIX 0 C22 1 0.438942 1.008746 0.057058 11.00000 0.03197 0.03112 = 0.01234 0.00213 0.00130 0.01133 AFIX 23 H22A 2 0.454186 0.959278 0.069158 11.00000 -1.20000 H22B 2 0.445479 1.022138 0.009618 11.00000 -1.20000 AFIX 0 C12A 1 0.705671 0.217592 -0.124855 11.00000 0.03641 0.04120 = 0.01881 0.00007 0.00725 -0.00098 AFIX 137 H12A 2 0.718834 0.167038 -0.116483 11.00000 -1.50000 H12B 2 0.725170 0.242897 -0.156860 11.00000 -1.50000 H12C 2 0.668724 0.216044 -0.146015 11.00000 -1.50000 AFIX 0 C23 1 0.370289 1.122848 0.163283 11.00000 0.02521 0.02205 = 0.02434 -0.00057 0.00134 0.00857 AFIX 23 H23C 2 0.332268 1.120656 0.162149 11.00000 -1.20000 H23D 2 0.384998 1.161250 0.197667 11.00000 -1.20000 AFIX 0 C14 1 0.609278 0.926246 0.332346 11.00000 0.01996 0.02744 = 0.01975 0.00652 0.00539 0.00606 AFIX 13 H14B 2 0.596359 0.962920 0.294484 11.00000 -1.20000 AFIX 0 C3B 1 0.195209 0.189085 0.927662 11.00000 0.01832 0.02455 = 0.02204 0.00799 0.00027 -0.00080 AFIX 23 H3BA 2 0.199987 0.140143 0.906673 11.00000 -1.20000 H3BB 2 0.220206 0.193249 0.972440 11.00000 -1.20000 AFIX 0 C9B 1 -0.028290 0.214317 0.793496 11.00000 0.01589 0.04329 = 0.01955 0.01033 -0.00029 -0.00189 AFIX 43 H9BA 2 -0.049922 0.179655 0.765232 11.00000 -1.20000 AFIX 0 C17B 1 0.230560 0.325935 0.913542 11.00000 0.02030 0.02438 = 0.02483 -0.00702 0.00494 -0.00137 AFIX 13 H17B 2 0.206598 0.347085 0.943569 11.00000 -1.20000 AFIX 0 C10A 1 0.683991 0.219599 0.000205 11.00000 0.01897 0.01703 = 0.01541 -0.00192 0.00528 -0.00176 C22B 1 0.241554 0.385137 0.858957 11.00000 0.02555 0.01866 = 0.05229 -0.00199 0.01026 -0.00100 AFIX 23 H22C 2 0.208481 0.399313 0.828417 11.00000 -1.20000 H22D 2 0.256628 0.429951 0.884133 11.00000 -1.20000 AFIX 0 C26B 1 0.112155 0.119646 0.943077 11.00000 0.01980 0.02991 = 0.02645 0.01105 0.00451 -0.00023 AFIX 137 H26D 2 0.074717 0.126126 0.941523 11.00000 -1.50000 H26E 2 0.127206 0.093327 0.986261 11.00000 -1.50000 H26F 2 0.117955 0.090932 0.902077 11.00000 -1.50000 AFIX 0 C13A 1 0.692770 0.342088 -0.066019 11.00000 0.02794 0.02821 = 0.02749 0.00869 0.00628 0.00226 AFIX 137 H13A 2 0.696222 0.368185 -0.020924 11.00000 -1.50000 H13B 2 0.656164 0.341676 -0.088850 11.00000 -1.50000 H13C 2 0.713553 0.367362 -0.096463 11.00000 -1.50000 AFIX 0 C7A 1 0.628537 0.135571 0.088871 11.00000 0.01869 0.01849 = 0.02609 -0.00296 0.00918 -0.00461 AFIX 43 H7AA 2 0.609628 0.107736 0.117631 11.00000 -1.20000 AFIX 0 C24 1 0.369817 0.986076 0.131888 11.00000 0.02010 0.02356 = 0.02685 0.00047 -0.00207 -0.00042 AFIX 23 H24A 2 0.384926 0.936791 0.145224 11.00000 -1.20000 H24B 2 0.332003 0.983663 0.132359 11.00000 -1.20000 AFIX 0 C11A 1 0.712551 0.260615 -0.052940 11.00000 0.01834 0.02443 = 0.01734 0.00493 0.00417 -0.00074 AFIX 13 H11A 2 0.750506 0.262220 -0.032626 11.00000 -1.20000 AFIX 0 C21A 1 0.924720 0.121640 -0.031345 11.00000 0.02540 0.02550 = 0.02032 -0.00124 0.00678 0.00301 AFIX 13 H21B 2 0.928594 0.091268 -0.073454 11.00000 -1.20000 AFIX 0 C22A 1 0.910163 0.069713 0.027087 11.00000 0.02174 0.02378 = 0.02730 -0.00029 0.00932 0.00652 AFIX 23 H22E 2 0.938362 0.033326 0.041446 11.00000 -1.20000 H22F 2 0.877890 0.042244 0.008400 11.00000 -1.20000 AFIX 0 C27 1 0.553212 1.091750 0.355204 11.00000 0.03215 0.02127 = 0.03311 -0.00290 -0.00769 -0.00386 AFIX 137 H27G 2 0.578678 1.081487 0.324707 11.00000 -1.50000 H27H 2 0.561701 1.062516 0.398464 11.00000 -1.50000 H27I 2 0.554120 1.144488 0.367066 11.00000 -1.50000 AFIX 0 C18A 1 0.954943 0.156996 0.121666 11.00000 0.01761 0.04359 = 0.02110 0.00259 0.00106 0.00470 AFIX 23 H18A 2 0.951318 0.187346 0.163248 11.00000 -1.20000 H18B 2 0.982320 0.119524 0.136506 11.00000 -1.20000 AFIX 0 C6B 1 0.035017 0.321337 0.877687 11.00000 0.02260 0.02805 = 0.02232 0.01011 0.00323 0.00091 C19A 1 0.971043 0.207586 0.063123 11.00000 0.01589 0.03760 = 0.02742 -0.00560 0.00479 -0.00423 AFIX 13 H19B 2 1.004734 0.232692 0.082032 11.00000 -1.20000 AFIX 0 C26 1 0.458852 1.086526 0.365957 11.00000 0.03670 0.03068 = 0.02832 -0.00982 0.00840 0.00460 AFIX 137 H26G 2 0.459636 1.139223 0.377969 11.00000 -1.50000 H26H 2 0.468035 1.057211 0.409066 11.00000 -1.50000 H26I 2 0.423851 1.072980 0.342062 11.00000 -1.50000 AFIX 0 C23A 1 0.927981 0.267460 0.039709 11.00000 0.02158 0.02485 = 0.02590 -0.00270 0.00773 -0.00720 AFIX 23 H23E 2 0.937890 0.298616 0.001977 11.00000 -1.20000 H23F 2 0.924700 0.299815 0.080102 11.00000 -1.20000 AFIX 0 C11 1 0.410312 0.918815 0.365462 11.00000 0.02287 0.04379 = 0.02719 0.01409 0.00853 0.00289 AFIX 13 H11B 2 0.405115 0.955652 0.326168 11.00000 -1.20000 AFIX 0 C24B 1 0.255362 0.284533 0.771780 11.00000 0.02847 0.03036 = 0.02188 0.00460 0.00906 0.00172 AFIX 23 H24C 2 0.279782 0.264155 0.742794 11.00000 -1.20000 H24D 2 0.222882 0.298700 0.739901 11.00000 -1.20000 AFIX 0 C3 1 0.484947 1.108511 0.242811 11.00000 0.02974 0.01323 = 0.02229 0.00067 -0.00887 -0.00169 AFIX 23 H3A 2 0.517071 1.126308 0.227568 11.00000 -1.20000 H3B 2 0.461688 1.151373 0.245005 11.00000 -1.20000 AFIX 0 C7B 1 -0.019932 0.330830 0.857914 11.00000 0.02408 0.03451 = 0.02442 0.01197 0.00617 0.01065 AFIX 43 H7BA 2 -0.035761 0.374067 0.872437 11.00000 -1.20000 AFIX 0 C14A 1 0.713162 0.087504 0.165779 11.00000 0.02361 0.02319 = 0.01899 0.00257 0.00298 -0.00492 AFIX 13 H14C 2 0.750541 0.102842 0.175379 11.00000 -1.20000 AFIX 0 C25 1 0.395580 1.045249 0.186602 11.00000 0.02246 0.01719 = 0.01786 0.00224 0.00608 0.00487 AFIX 13 H25C 2 0.388297 1.032320 0.234342 11.00000 -1.20000 AFIX 0 C24A 1 0.880872 0.180161 -0.053076 11.00000 0.02286 0.02436 = 0.01750 0.00258 0.00599 -0.00153 AFIX 23 H24E 2 0.847682 0.154787 -0.071542 11.00000 -1.20000 H24F 2 0.889850 0.212232 -0.090784 11.00000 -1.20000 AFIX 0 C8B 1 -0.050938 0.277765 0.817592 11.00000 0.01600 0.04664 = 0.01963 0.01250 0.00314 0.00552 AFIX 43 H8BA 2 -0.087495 0.284655 0.806440 11.00000 -1.20000 AFIX 0 C12 1 0.389431 0.953237 0.429748 11.00000 0.04271 0.05912 = 0.04696 0.01812 0.03039 0.01748 AFIX 137 H12D 2 0.412913 0.992719 0.450538 11.00000 -1.50000 H12E 2 0.387724 0.914806 0.465083 11.00000 -1.50000 H12F 2 0.354611 0.973691 0.413782 11.00000 -1.50000 AFIX 0 C8A 1 0.601237 0.173726 0.030611 11.00000 0.01513 0.02289 = 0.02877 -0.00683 0.00435 -0.00094 AFIX 43 H8AA 2 0.564326 0.172632 0.021195 11.00000 -1.20000 AFIX 0 C18B 1 0.283885 0.304276 0.961135 11.00000 0.01999 0.03674 = 0.03114 -0.01341 -0.00224 -0.00205 AFIX 23 H18C 2 0.299847 0.348555 0.986359 11.00000 -1.20000 H18D 2 0.277805 0.267197 0.996577 11.00000 -1.20000 AFIX 0 C16B 1 0.048568 0.402741 0.990002 11.00000 0.03763 0.03562 = 0.04597 -0.00687 0.00352 0.00163 AFIX 137 H16A 2 0.050812 0.358048 1.019110 11.00000 -1.50000 H16B 2 0.012463 0.420050 0.980146 11.00000 -1.50000 H16C 2 0.070742 0.441378 1.015153 11.00000 -1.50000 AFIX 0 C6A 1 0.684118 0.137412 0.106199 11.00000 0.02245 0.01306 = 0.01889 -0.00398 0.00566 -0.00195 C11B 1 0.049046 0.133117 0.776871 11.00000 0.02108 0.03614 = 0.02045 0.00287 -0.00045 0.00135 AFIX 13 H11C 2 0.087076 0.130414 0.796557 11.00000 -1.20000 AFIX 0 C13B 1 0.023360 0.058323 0.793470 11.00000 0.02423 0.03777 = 0.03881 -0.00024 -0.00191 -0.00114 AFIX 137 H13D 2 0.026314 0.052738 0.844537 11.00000 -1.50000 H13E 2 0.041144 0.017108 0.774754 11.00000 -1.50000 H13F 2 -0.013437 0.058363 0.771497 11.00000 -1.50000 AFIX 0 C4B 1 0.138360 0.196358 0.942080 11.00000 0.01318 0.02748 = 0.01797 0.01150 -0.00179 0.00319 C7 1 0.574766 0.852609 0.425940 11.00000 0.02661 0.01646 = 0.02024 0.00193 0.00102 0.00657 AFIX 43 H7A 2 0.609536 0.836070 0.440009 11.00000 -1.20000 AFIX 0 C5B 1 0.056177 0.254524 0.854146 11.00000 0.01384 0.02806 = 0.02028 0.01165 0.00350 0.00124 C20 1 0.355373 1.084074 0.034645 11.00000 0.03412 0.03507 = 0.01649 0.00109 -0.00474 0.01623 AFIX 23 H20C 2 0.317351 1.083387 0.033739 11.00000 -1.20000 H20D 2 0.361550 1.096699 -0.013142 11.00000 -1.20000 AFIX 0 C15B 1 0.064531 0.455943 0.872415 11.00000 0.05005 0.02834 = 0.06194 0.01331 0.00604 -0.00633 AFIX 137 H15D 2 0.073870 0.443544 0.826781 11.00000 -1.50000 H15E 2 0.088878 0.492963 0.896180 11.00000 -1.50000 H15F 2 0.029120 0.475953 0.865151 11.00000 -1.50000 AFIX 0 C13 1 0.375325 0.849149 0.341532 11.00000 0.02672 0.07851 = 0.03740 0.00922 0.00702 -0.01571 AFIX 137 H13G 2 0.387809 0.824609 0.302377 11.00000 -1.50000 H13H 2 0.339204 0.864915 0.326292 11.00000 -1.50000 H13I 2 0.377220 0.814630 0.381056 11.00000 -1.50000 AFIX 0 C8 1 0.535871 0.826065 0.461473 11.00000 0.03254 0.01768 = 0.01491 0.00722 0.00144 0.00271 AFIX 43 H8A 2 0.544566 0.793139 0.500069 11.00000 -1.20000 AFIX 0 C17 1 0.465240 1.066723 0.111915 11.00000 0.02326 0.02074 = 0.02219 0.01108 0.00646 0.00144 AFIX 13 H17C 2 0.503386 1.068064 0.110838 11.00000 -1.20000 AFIX 0 C9 1 0.484465 0.848361 0.439720 11.00000 0.02848 0.02200 = 0.02080 0.00238 0.00912 -0.00101 AFIX 43 H9A 2 0.458509 0.828314 0.463080 11.00000 -1.20000 AFIX 0 C18 1 0.441269 1.144423 0.089522 11.00000 0.04273 0.02435 = 0.02337 0.01374 0.00130 -0.00044 AFIX 23 H18E 2 0.457769 1.182511 0.123039 11.00000 -1.20000 H18F 2 0.448144 1.157258 0.042113 11.00000 -1.20000 AFIX 0 C19 1 0.381474 1.143345 0.088624 11.00000 0.03905 0.01965 = 0.02262 0.00591 -0.00345 0.01286 AFIX 13 H19C 2 0.366536 1.193211 0.074674 11.00000 -1.20000 AFIX 0 C16 1 0.655218 0.962357 0.384516 11.00000 0.02027 0.03655 = 0.03449 0.01600 0.00114 -0.00063 AFIX 137 H16D 2 0.641752 1.002343 0.410533 11.00000 -1.50000 H16E 2 0.680778 0.982433 0.357942 11.00000 -1.50000 H16F 2 0.671855 0.924879 0.417699 11.00000 -1.50000 AFIX 0 C21B 1 0.279967 0.354205 0.812709 11.00000 0.02796 0.02562 = 0.04555 0.00712 0.01407 -0.00449 AFIX 13 H21C 2 0.286822 0.392915 0.778437 11.00000 -1.20000 AFIX 0 C15 1 0.630657 0.857321 0.297580 11.00000 0.03403 0.03950 = 0.02881 0.00498 0.00989 0.02084 AFIX 137 H15G 2 0.601948 0.832309 0.266960 11.00000 -1.50000 H15H 2 0.646870 0.823126 0.334383 11.00000 -1.50000 H15I 2 0.656549 0.873342 0.269614 11.00000 -1.50000 AFIX 0 C20B 1 0.332234 0.331219 0.860241 11.00000 0.01896 0.02999 = 0.05929 -0.00597 0.01290 -0.00685 AFIX 23 H20E 2 0.356375 0.311220 0.830654 11.00000 -1.20000 H20F 2 0.348731 0.375032 0.885712 11.00000 -1.20000 AFIX 0 C12B 1 0.042536 0.143209 0.694512 11.00000 0.03904 0.05421 = 0.02194 -0.00045 -0.00027 0.01106 AFIX 137 H12G 2 0.057839 0.190495 0.684000 11.00000 -1.50000 H12H 2 0.005484 0.142698 0.673816 11.00000 -1.50000 H12I 2 0.060242 0.102699 0.674598 11.00000 -1.50000 AFIX 0 C16A 1 0.691008 0.095644 0.235729 11.00000 0.03790 0.03130 = 0.02159 0.00156 0.00984 -0.00675 AFIX 137 H16G 2 0.689268 0.148152 0.247683 11.00000 -1.50000 H16H 2 0.713826 0.069765 0.273810 11.00000 -1.50000 H16I 2 0.656066 0.074108 0.229470 11.00000 -1.50000 HKLF 4 REM a in P2(1)/c REM R1 = 0.0336 for 14826 Fo > 4sig(Fo) and 0.0394 for all 16555 data REM 919 parameters refined using 0 restraints END WGHT 0.0285 46.5373 REM Highest difference peak 2.902, deepest hole -1.139, 1-sigma level 0.127 Q1 1 0.5430 0.8617 0.1198 11.00000 0.05 2.90 Q2 1 0.7881 0.0420 -0.0111 11.00000 0.05 2.66 Q3 1 0.7780 0.0792 0.0192 11.00000 0.05 1.70 Q4 1 0.7905 0.0886 0.0145 11.00000 0.05 1.63 Q5 1 0.7752 0.0956 -0.0175 11.00000 0.05 1.58 Q6 1 0.2338 1.0496 0.0659 11.00000 0.05 1.37 Q7 1 0.4434 0.8892 0.2097 11.00000 0.05 1.28 Q8 1 0.4950 0.7636 0.1137 11.00000 0.05 1.26 Q9 1 0.4733 0.8830 0.1822 11.00000 0.05 1.05 Q10 1 0.5011 0.8832 0.1212 11.00000 0.05 0.93 Q11 1 0.1883 0.4679 0.1482 11.00000 0.05 0.91 Q12 1 0.1868 0.4897 0.1143 11.00000 0.05 0.89 Q13 1 0.1071 1.1035 0.1713 11.00000 0.05 0.86 Q14 1 0.1552 0.4902 0.1436 11.00000 0.05 0.84 Q15 1 0.1965 0.4842 0.1297 11.00000 0.05 0.82 Q16 1 0.1676 0.5577 0.2039 11.00000 0.05 0.81 Q17 1 0.5051 0.8295 0.1699 11.00000 0.05 0.81 Q18 1 0.1749 1.0590 0.1696 11.00000 0.05 0.77 Q19 1 0.1827 0.5215 0.1482 11.00000 0.05 0.74 Q20 1 0.5078 0.8625 0.2279 11.00000 0.05 0.70 ; data_21a_[AdCAACBr]AuBr2 _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'C27 H39 Br N, Au Br2' _chemical_formula_sum 'C27 H39 Au Br3 N' _chemical_formula_weight 814.29 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' 'Br' 'Br' -0.2901 2.4595 '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' _space_group_crystal_system monoclinic _space_group_IT_number 14 _space_group_name_H-M_alt 'P 21/c' _space_group_name_Hall '-P 2ybc' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y-1/2, z-1/2' _cell_length_a 12.2786(2) _cell_length_b 20.4603(2) _cell_length_c 11.09830(10) _cell_angle_alpha 90.00 _cell_angle_beta 93.1000(10) _cell_angle_gamma 90.00 _cell_volume 2784.08(6) _cell_formula_units_Z 4 _cell_measurement_temperature 140(2) _cell_measurement_reflns_used 16679 _cell_measurement_theta_min 3.1201 _cell_measurement_theta_max 32.4839 _exptl_crystal_description 'prism' _exptl_crystal_colour 'colorless' _exptl_crystal_size_max 0.51 _exptl_crystal_size_mid 0.27 _exptl_crystal_size_min 0.24 _exptl_crystal_density_meas 'not measured' _exptl_crystal_density_diffrn 1.943 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1568 _exptl_absorpt_coefficient_mu 9.605 _exptl_absorpt_correction_type 'multi-scan' _exptl_absorpt_correction_T_min 0.0842 _exptl_absorpt_correction_T_max 0.2064 _exptl_absorpt_process_details ; CrysAlisPro RED, Oxford Diffraction Ltd., Version 1.171.33.66 Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm. ; _exptl_special_details ; ? ; _diffrn_ambient_temperature 140(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type 'Mo-K\a' _diffrn_radiation_source 'Enhance (Mo) X-ray Source' _diffrn_radiation_monochromator 'graphite' _diffrn_measurement_device_type 'Oxford Diffraction Xcalibur 3/Sapphire3 CCD' _diffrn_measurement_method 'Thin slice \w scans' _diffrn_detector_area_resol_mean 16.0050 _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 5463 _diffrn_reflns_av_R_equivalents 0.0000 _diffrn_reflns_av_sigmaI/netI 0.0204 _diffrn_reflns_limit_h_min -15 _diffrn_reflns_limit_h_max 15 _diffrn_reflns_limit_k_min 0 _diffrn_reflns_limit_k_max 25 _diffrn_reflns_limit_l_min 0 _diffrn_reflns_limit_l_max 13 _diffrn_reflns_theta_min 3.13 _diffrn_reflns_theta_max 26.00 _reflns_number_total 5463 _reflns_number_gt 4922 _reflns_threshold_expression I>2sigma(I) _computing_data_collection ; CrysAlisPro, Agilent Technologies, Version 1.171.36.21 (release 14-08-2012 CrysAlis171 .NET) (compiled Sep 14 2012,17:21:16) ; _computing_cell_refinement ; CrysAlisPro, Agilent Technologies, Version 1.171.36.21 (release 14-08-2012 CrysAlis171 .NET) (compiled Sep 14 2012,17:21:16) ; _computing_data_reduction ; CrysAlisPro, Agilent Technologies, Version 1.171.36.21 (release 14-08-2012 CrysAlis171 .NET) (compiled Sep 14 2012,17:21:16) ; _computing_structure_solution 'SHELXS-97 (Sheldrick, 2008)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 2008)' _computing_molecular_graphics 'ORTEP (Johnson, 1976 and Farrugia, 1997)' _computing_publication_material 'SHELXL-97 (Sheldrick, 2008) and WINGX (Farrugia, 1999)' _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^)+(0.0270P)^2^+5.6100P] 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 5463 _refine_ls_number_parameters 295 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0284 _refine_ls_R_factor_gt 0.0236 _refine_ls_wR_factor_ref 0.0571 _refine_ls_wR_factor_gt 0.0553 _refine_ls_goodness_of_fit_ref 1.037 _refine_ls_restrained_S_all 1.037 _refine_ls_shift/su_max 0.001 _refine_ls_shift/su_mean 0.000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Au1 Au 0.111448(12) 0.362220(7) 0.231757(13) 0.02374(5) Uani 1 1 d . . . Br3 Br 0.28673(3) 0.323172(19) 0.30237(3) 0.02793(9) Uani 1 1 d . . . Br1 Br 0.24647(3) 0.07346(2) 0.04134(3) 0.02621(9) Uani 1 1 d . . . Br2 Br -0.06431(4) 0.39343(2) 0.15185(4) 0.03627(11) Uani 1 1 d . . . N1 N 0.2919(2) 0.07063(13) 0.2836(2) 0.0136(6) Uani 1 1 d . . . C1 C 0.2146(3) 0.08151(16) 0.2024(3) 0.0146(7) Uani 1 1 d . . . C5 C 0.4027(3) 0.05116(17) 0.2574(3) 0.0156(7) Uani 1 1 d . . . C4 C 0.2533(3) 0.08139(17) 0.4111(3) 0.0167(7) Uani 1 1 d . . . C10 C 0.4811(3) 0.09952(17) 0.2376(3) 0.0179(7) Uani 1 1 d . . . C2 C 0.1070(3) 0.10254(16) 0.2498(3) 0.0147(7) Uani 1 1 d . . . C3 C 0.1303(3) 0.08222(17) 0.3842(3) 0.0174(7) Uani 1 1 d . . . H3A H 0.0965 0.1131 0.4370 0.021 Uiso 1 1 calc R . . H3B H 0.1002 0.0392 0.3981 0.021 Uiso 1 1 calc R . . C25 C 0.0865(3) 0.17750(17) 0.2315(3) 0.0178(7) Uani 1 1 d . . . H25A H 0.1515 0.2019 0.2605 0.021 Uiso 1 1 calc R . . C11 C 0.4587(3) 0.17253(17) 0.2327(3) 0.0206(7) Uani 1 1 d . . . H11A H 0.3830 0.1797 0.2536 0.025 Uiso 1 1 calc R . . C14 C 0.3401(3) -0.06957(17) 0.2589(3) 0.0236(8) Uani 1 1 d . . . H14A H 0.2715 -0.0494 0.2806 0.028 Uiso 1 1 calc R . . C17 C 0.0043(3) 0.06620(17) 0.1944(3) 0.0187(7) Uani 1 1 d . . . H17A H 0.0156 0.0189 0.2000 0.022 Uiso 1 1 calc R . . C7 C 0.5301(3) -0.03380(19) 0.2236(3) 0.0243(8) Uani 1 1 d . . . H7A H 0.5472 -0.0779 0.2172 0.029 Uiso 1 1 calc R . . C22 C -0.0262(3) 0.08514(18) 0.0630(3) 0.0231(8) Uani 1 1 d . . . H22A H 0.0319 0.0721 0.0122 0.028 Uiso 1 1 calc R . . H22B H -0.0920 0.0622 0.0354 0.028 Uiso 1 1 calc R . . C13 C 0.5335(3) 0.20990(19) 0.3239(4) 0.0279(9) Uani 1 1 d . . . H13A H 0.5290 0.1907 0.4024 0.042 Uiso 1 1 calc R . . H13B H 0.5110 0.2548 0.3264 0.042 Uiso 1 1 calc R . . H13C H 0.6074 0.2075 0.2999 0.042 Uiso 1 1 calc R . . C26 C 0.2994(3) 0.14590(19) 0.4604(3) 0.0240(8) Uani 1 1 d . . . H26A H 0.2730 0.1538 0.5389 0.036 Uiso 1 1 calc R . . H26B H 0.2766 0.1809 0.4071 0.036 Uiso 1 1 calc R . . H26C H 0.3776 0.1437 0.4661 0.036 Uiso 1 1 calc R . . C9 C 0.5851(3) 0.07807(19) 0.2145(3) 0.0227(8) Uani 1 1 d . . . H9A H 0.6397 0.1087 0.2033 0.027 Uiso 1 1 calc R . . C27 C 0.2893(3) 0.02605(19) 0.4953(3) 0.0262(8) Uani 1 1 d . . . H27A H 0.2575 -0.0142 0.4663 0.039 Uiso 1 1 calc R . . H27B H 0.2659 0.0349 0.5748 0.039 Uiso 1 1 calc R . . H27C H 0.3674 0.0225 0.4981 0.039 Uiso 1 1 calc R . . C24 C 0.0582(3) 0.19497(17) 0.0985(3) 0.0208(8) Uani 1 1 d . . . H24A H 0.0466 0.2417 0.0912 0.025 Uiso 1 1 calc R . . H24B H 0.1186 0.1833 0.0501 0.025 Uiso 1 1 calc R . . C6 C 0.4248(3) -0.01577(17) 0.2490(3) 0.0194(7) Uani 1 1 d . . . C8 C 0.6096(3) 0.0122(2) 0.2078(3) 0.0264(8) Uani 1 1 d . . . H8A H 0.6800 -0.0010 0.1925 0.032 Uiso 1 1 calc R . . C20 C -0.1401(3) 0.1784(2) 0.1271(4) 0.0292(9) Uani 1 1 d . . . H20A H -0.2059 0.1560 0.0977 0.035 Uiso 1 1 calc R . . H20B H -0.1527 0.2251 0.1204 0.035 Uiso 1 1 calc R . . C23 C -0.0108(3) 0.19733(18) 0.3048(3) 0.0237(8) Uani 1 1 d . . . H23A H 0.0053 0.1877 0.3895 0.028 Uiso 1 1 calc R . . H23B H -0.0235 0.2440 0.2967 0.028 Uiso 1 1 calc R . . C21 C -0.0447(3) 0.15879(18) 0.0515(3) 0.0227(8) Uani 1 1 d . . . H21A H -0.0613 0.1702 -0.0333 0.027 Uiso 1 1 calc R . . C19 C -0.1129(3) 0.1600(2) 0.2598(4) 0.0286(9) Uani 1 1 d . . . H19A H -0.1741 0.1719 0.3086 0.034 Uiso 1 1 calc R . . C12 C 0.4717(3) 0.1994(2) 0.1055(3) 0.0300(9) Uani 1 1 d . . . H12A H 0.4239 0.1762 0.0490 0.045 Uiso 1 1 calc R . . H12B H 0.5458 0.1939 0.0840 0.045 Uiso 1 1 calc R . . H12C H 0.4534 0.2451 0.1036 0.045 Uiso 1 1 calc R . . C18 C -0.0916(3) 0.0862(2) 0.2705(4) 0.0272(9) Uani 1 1 d . . . H18A H -0.1566 0.0624 0.2429 0.033 Uiso 1 1 calc R . . H18B H -0.0750 0.0749 0.3543 0.033 Uiso 1 1 calc R . . C15 C 0.3200(4) -0.1044(2) 0.1377(4) 0.0363(10) Uani 1 1 d . . . H15A H 0.3031 -0.0727 0.0758 0.054 Uiso 1 1 calc R . . H15B H 0.2601 -0.1342 0.1427 0.054 Uiso 1 1 calc R . . H15C H 0.3843 -0.1281 0.1187 0.054 Uiso 1 1 calc R . . C16 C 0.3744(4) -0.1198(2) 0.3571(4) 0.0366(10) Uani 1 1 d . . . H16A H 0.3912 -0.0976 0.4320 0.055 Uiso 1 1 calc R . . H16B H 0.4377 -0.1431 0.3335 0.055 Uiso 1 1 calc R . . H16C H 0.3158 -0.1501 0.3669 0.055 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 0.02899(9) 0.01993(8) 0.02297(8) -0.00151(6) 0.00753(6) -0.00185(6) Br3 0.0294(2) 0.0299(2) 0.02436(19) -0.00176(15) 0.00015(15) -0.00646(16) Br1 0.02181(19) 0.0435(2) 0.01331(17) -0.00144(15) 0.00124(14) 0.00383(16) Br2 0.0314(2) 0.0312(2) 0.0469(3) -0.00026(18) 0.00872(19) 0.01150(18) N1 0.0130(14) 0.0164(14) 0.0117(13) 0.0001(11) 0.0034(11) -0.0006(11) C1 0.0148(17) 0.0167(16) 0.0120(15) -0.0017(13) 0.0001(13) -0.0032(13) C5 0.0122(17) 0.0237(18) 0.0107(15) 0.0009(13) -0.0007(13) 0.0017(13) C4 0.0138(17) 0.0253(18) 0.0114(16) 0.0001(13) 0.0035(13) -0.0016(14) C10 0.0165(18) 0.0247(19) 0.0122(16) -0.0010(13) -0.0006(13) -0.0007(14) C2 0.0128(17) 0.0173(17) 0.0140(16) -0.0003(13) 0.0019(13) -0.0020(13) C3 0.0143(17) 0.0216(18) 0.0166(17) 0.0012(14) 0.0039(13) -0.0019(14) C25 0.0141(17) 0.0173(17) 0.0220(18) -0.0014(14) 0.0011(14) -0.0021(13) C11 0.0188(18) 0.0228(19) 0.0205(18) 0.0009(14) 0.0039(14) -0.0023(15) C14 0.0206(19) 0.0166(17) 0.034(2) -0.0018(15) 0.0010(16) -0.0003(14) C17 0.0146(18) 0.0171(17) 0.0240(18) -0.0006(14) -0.0030(14) -0.0042(13) C7 0.0201(19) 0.0251(19) 0.027(2) -0.0067(15) -0.0025(15) 0.0066(15) C22 0.0208(19) 0.0248(19) 0.0232(19) -0.0029(15) -0.0037(15) -0.0050(15) C13 0.029(2) 0.027(2) 0.029(2) -0.0037(16) 0.0027(17) -0.0047(16) C26 0.025(2) 0.034(2) 0.0131(17) -0.0081(15) 0.0040(14) -0.0082(16) C9 0.0138(18) 0.035(2) 0.0200(18) -0.0021(15) 0.0035(14) -0.0027(15) C27 0.028(2) 0.035(2) 0.0152(18) 0.0051(15) -0.0001(15) 0.0026(17) C24 0.0201(19) 0.0183(18) 0.0237(19) 0.0035(14) -0.0013(14) 0.0000(14) C6 0.0188(18) 0.0227(18) 0.0165(17) -0.0008(14) -0.0011(14) 0.0010(14) C8 0.0148(19) 0.038(2) 0.027(2) -0.0060(16) 0.0012(15) 0.0056(16) C20 0.017(2) 0.034(2) 0.036(2) -0.0015(17) -0.0056(16) 0.0051(16) C23 0.0208(19) 0.0241(19) 0.0264(19) -0.0047(15) 0.0024(15) 0.0051(15) C21 0.0196(19) 0.0256(19) 0.0223(19) 0.0030(15) -0.0038(15) 0.0017(15) C19 0.0147(19) 0.038(2) 0.034(2) -0.0028(18) 0.0046(16) 0.0044(16) C12 0.035(2) 0.030(2) 0.025(2) 0.0038(16) 0.0029(17) -0.0073(18) C18 0.0115(18) 0.037(2) 0.033(2) 0.0043(17) 0.0007(15) -0.0072(16) C15 0.038(3) 0.029(2) 0.041(3) -0.0077(19) -0.007(2) -0.0042(19) C16 0.037(3) 0.026(2) 0.046(3) 0.0085(19) -0.002(2) 0.0029(18) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Au1 Br2 2.3759(4) . ? Au1 Br3 2.3879(4) . ? Br1 C1 1.858(3) . ? N1 C1 1.293(4) . ? N1 C5 1.461(4) . ? N1 C4 1.532(4) . ? C1 C2 1.511(5) . ? C5 C6 1.400(5) . ? C5 C10 1.406(5) . ? C4 C27 1.519(5) . ? C4 C26 1.526(5) . ? C4 C3 1.523(5) . ? C10 C9 1.388(5) . ? C10 C11 1.519(5) . ? C2 C3 1.560(4) . ? C2 C25 1.566(5) . ? C2 C17 1.561(4) . ? C3 H3A 0.9700 . ? C3 H3B 0.9700 . ? C25 C23 1.536(5) . ? C25 C24 1.540(5) . ? C25 H25A 0.9800 . ? C11 C12 1.532(5) . ? C11 C13 1.534(5) . ? C11 H11A 0.9800 . ? C14 C6 1.522(5) . ? C14 C15 1.530(5) . ? C14 C16 1.540(5) . ? C14 H14A 0.9800 . ? C17 C22 1.536(5) . ? C17 C18 1.541(5) . ? C17 H17A 0.9800 . ? C7 C8 1.373(5) . ? C7 C6 1.389(5) . ? C7 H7A 0.9300 . ? C22 C21 1.528(5) . ? C22 H22A 0.9700 . ? C22 H22B 0.9700 . ? C13 H13A 0.9600 . ? C13 H13B 0.9600 . ? C13 H13C 0.9600 . ? C26 H26A 0.9600 . ? C26 H26B 0.9600 . ? C26 H26C 0.9600 . ? C9 C8 1.384(6) . ? C9 H9A 0.9300 . ? C27 H27A 0.9600 . ? C27 H27B 0.9600 . ? C27 H27C 0.9600 . ? C24 C21 1.531(5) . ? C24 H24A 0.9700 . ? C24 H24B 0.9700 . ? C8 H8A 0.9300 . ? C20 C21 1.531(5) . ? C20 C19 1.539(5) . ? C20 H20A 0.9700 . ? C20 H20B 0.9700 . ? C23 C19 1.529(5) . ? C23 H23A 0.9700 . ? C23 H23B 0.9700 . ? C21 H21A 0.9800 . ? C19 C18 1.536(6) . ? C19 H19A 0.9800 . ? C12 H12A 0.9600 . ? C12 H12B 0.9600 . ? C12 H12C 0.9600 . ? C18 H18A 0.9700 . ? C18 H18B 0.9700 . ? C15 H15A 0.9600 . ? C15 H15B 0.9600 . ? C15 H15C 0.9600 . ? C16 H16A 0.9600 . ? C16 H16B 0.9600 . ? C16 H16C 0.9600 . ? 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 Br2 Au1 Br3 175.424(15) . . ? C1 N1 C5 124.4(3) . . ? C1 N1 C4 111.5(3) . . ? C5 N1 C4 124.1(3) . . ? N1 C1 C2 115.4(3) . . ? N1 C1 Br1 118.1(3) . . ? C2 C1 Br1 126.4(2) . . ? C6 C5 C10 122.8(3) . . ? C6 C5 N1 117.7(3) . . ? C10 C5 N1 119.4(3) . . ? C27 C4 N1 111.5(3) . . ? C27 C4 C26 109.5(3) . . ? N1 C4 C26 109.1(3) . . ? C27 C4 C3 112.4(3) . . ? N1 C4 C3 100.0(2) . . ? C26 C4 C3 113.9(3) . . ? C9 C10 C5 116.8(3) . . ? C9 C10 C11 118.1(3) . . ? C5 C10 C11 125.0(3) . . ? C1 C2 C3 97.9(3) . . ? C1 C2 C25 111.8(3) . . ? C3 C2 C25 113.9(3) . . ? C1 C2 C17 115.5(3) . . ? C3 C2 C17 110.7(3) . . ? C25 C2 C17 107.2(3) . . ? C4 C3 C2 108.6(3) . . ? C4 C3 H3A 110.0 . . ? C2 C3 H3A 110.0 . . ? C4 C3 H3B 110.0 . . ? C2 C3 H3B 110.0 . . ? H3A C3 H3B 108.3 . . ? C23 C25 C24 107.7(3) . . ? C23 C25 C2 108.3(3) . . ? C24 C25 C2 112.2(3) . . ? C23 C25 H25A 109.5 . . ? C24 C25 H25A 109.5 . . ? C2 C25 H25A 109.5 . . ? C10 C11 C12 111.0(3) . . ? C10 C11 C13 111.4(3) . . ? C12 C11 C13 109.9(3) . . ? C10 C11 H11A 108.1 . . ? C12 C11 H11A 108.1 . . ? C13 C11 H11A 108.1 . . ? C6 C14 C15 110.6(3) . . ? C6 C14 C16 111.8(3) . . ? C15 C14 C16 109.6(3) . . ? C6 C14 H14A 108.2 . . ? C15 C14 H14A 108.2 . . ? C16 C14 H14A 108.2 . . ? C22 C17 C18 107.4(3) . . ? C22 C17 C2 113.9(3) . . ? C18 C17 C2 106.4(3) . . ? C22 C17 H17A 109.7 . . ? C18 C17 H17A 109.7 . . ? C2 C17 H17A 109.7 . . ? C8 C7 C6 121.4(4) . . ? C8 C7 H7A 119.3 . . ? C6 C7 H7A 119.3 . . ? C21 C22 C17 110.8(3) . . ? C21 C22 H22A 109.5 . . ? C17 C22 H22A 109.5 . . ? C21 C22 H22B 109.5 . . ? C17 C22 H22B 109.5 . . ? H22A C22 H22B 108.1 . . ? C11 C13 H13A 109.5 . . ? C11 C13 H13B 109.5 . . ? H13A C13 H13B 109.5 . . ? C11 C13 H13C 109.5 . . ? H13A C13 H13C 109.5 . . ? H13B C13 H13C 109.5 . . ? C4 C26 H26A 109.5 . . ? C4 C26 H26B 109.5 . . ? H26A C26 H26B 109.5 . . ? C4 C26 H26C 109.5 . . ? H26A C26 H26C 109.5 . . ? H26B C26 H26C 109.5 . . ? C10 C9 C8 121.5(4) . . ? C10 C9 H9A 119.2 . . ? C8 C9 H9A 119.2 . . ? C4 C27 H27A 109.5 . . ? C4 C27 H27B 109.5 . . ? H27A C27 H27B 109.5 . . ? C4 C27 H27C 109.5 . . ? H27A C27 H27C 109.5 . . ? H27B C27 H27C 109.5 . . ? C21 C24 C25 110.7(3) . . ? C21 C24 H24A 109.5 . . ? C25 C24 H24A 109.5 . . ? C21 C24 H24B 109.5 . . ? C25 C24 H24B 109.5 . . ? H24A C24 H24B 108.1 . . ? C7 C6 C5 117.3(3) . . ? C7 C6 C14 118.0(3) . . ? C5 C6 C14 124.6(3) . . ? C7 C8 C9 120.1(3) . . ? C7 C8 H8A 119.9 . . ? C9 C8 H8A 119.9 . . ? C21 C20 C19 109.1(3) . . ? C21 C20 H20A 109.9 . . ? C19 C20 H20A 109.9 . . ? C21 C20 H20B 109.9 . . ? C19 C20 H20B 109.9 . . ? H20A C20 H20B 108.3 . . ? C19 C23 C25 110.0(3) . . ? C19 C23 H23A 109.7 . . ? C25 C23 H23A 109.7 . . ? C19 C23 H23B 109.7 . . ? C25 C23 H23B 109.7 . . ? H23A C23 H23B 108.2 . . ? C22 C21 C24 109.4(3) . . ? C22 C21 C20 109.1(3) . . ? C24 C21 C20 109.1(3) . . ? C22 C21 H21A 109.7 . . ? C24 C21 H21A 109.7 . . ? C20 C21 H21A 109.7 . . ? C23 C19 C20 108.8(3) . . ? C23 C19 C18 109.4(3) . . ? C20 C19 C18 110.0(3) . . ? C23 C19 H19A 109.5 . . ? C20 C19 H19A 109.5 . . ? C18 C19 H19A 109.5 . . ? C11 C12 H12A 109.5 . . ? C11 C12 H12B 109.5 . . ? H12A C12 H12B 109.5 . . ? C11 C12 H12C 109.5 . . ? H12A C12 H12C 109.5 . . ? H12B C12 H12C 109.5 . . ? C19 C18 C17 110.5(3) . . ? C19 C18 H18A 109.5 . . ? C17 C18 H18A 109.5 . . ? C19 C18 H18B 109.5 . . ? C17 C18 H18B 109.5 . . ? H18A C18 H18B 108.1 . . ? 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 . . ? 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 C5 N1 C1 C2 -178.7(3) . . . . ? C4 N1 C1 C2 0.7(4) . . . . ? C5 N1 C1 Br1 -1.2(4) . . . . ? C4 N1 C1 Br1 178.2(2) . . . . ? C1 N1 C5 C6 -89.8(4) . . . . ? C4 N1 C5 C6 90.9(4) . . . . ? C1 N1 C5 C10 88.1(4) . . . . ? C4 N1 C5 C10 -91.3(4) . . . . ? C1 N1 C4 C27 134.0(3) . . . . ? C5 N1 C4 C27 -46.6(4) . . . . ? C1 N1 C4 C26 -104.9(3) . . . . ? C5 N1 C4 C26 74.6(4) . . . . ? C1 N1 C4 C3 15.0(3) . . . . ? C5 N1 C4 C3 -165.6(3) . . . . ? C6 C5 C10 C9 -3.0(5) . . . . ? N1 C5 C10 C9 179.3(3) . . . . ? C6 C5 C10 C11 173.3(3) . . . . ? N1 C5 C10 C11 -4.4(5) . . . . ? N1 C1 C2 C3 -15.5(4) . . . . ? Br1 C1 C2 C3 167.2(2) . . . . ? N1 C1 C2 C25 104.3(3) . . . . ? Br1 C1 C2 C25 -73.0(3) . . . . ? N1 C1 C2 C17 -132.9(3) . . . . ? Br1 C1 C2 C17 49.8(4) . . . . ? C27 C4 C3 C2 -142.8(3) . . . . ? N1 C4 C3 C2 -24.4(3) . . . . ? C26 C4 C3 C2 91.9(3) . . . . ? C1 C2 C3 C4 24.3(3) . . . . ? C25 C2 C3 C4 -93.8(3) . . . . ? C17 C2 C3 C4 145.4(3) . . . . ? C1 C2 C25 C23 -168.2(3) . . . . ? C3 C2 C25 C23 -58.4(4) . . . . ? C17 C2 C25 C23 64.4(3) . . . . ? C1 C2 C25 C24 73.0(3) . . . . ? C3 C2 C25 C24 -177.1(3) . . . . ? C17 C2 C25 C24 -54.4(4) . . . . ? C9 C10 C11 C12 63.4(4) . . . . ? C5 C10 C11 C12 -112.9(4) . . . . ? C9 C10 C11 C13 -59.5(4) . . . . ? C5 C10 C11 C13 124.2(4) . . . . ? C1 C2 C17 C22 -71.7(4) . . . . ? C3 C2 C17 C22 178.3(3) . . . . ? C25 C2 C17 C22 53.6(4) . . . . ? C1 C2 C17 C18 170.2(3) . . . . ? C3 C2 C17 C18 60.2(4) . . . . ? C25 C2 C17 C18 -64.6(3) . . . . ? C18 C17 C22 C21 60.7(4) . . . . ? C2 C17 C22 C21 -56.9(4) . . . . ? C5 C10 C9 C8 1.8(5) . . . . ? C11 C10 C9 C8 -174.8(3) . . . . ? C23 C25 C24 C21 -59.6(4) . . . . ? C2 C25 C24 C21 59.5(4) . . . . ? C8 C7 C6 C5 0.2(5) . . . . ? C8 C7 C6 C14 176.9(3) . . . . ? C10 C5 C6 C7 2.0(5) . . . . ? N1 C5 C6 C7 179.8(3) . . . . ? C10 C5 C6 C14 -174.4(3) . . . . ? N1 C5 C6 C14 3.3(5) . . . . ? C15 C14 C6 C7 -64.2(4) . . . . ? C16 C14 C6 C7 58.3(5) . . . . ? C15 C14 C6 C5 112.2(4) . . . . ? C16 C14 C6 C5 -125.3(4) . . . . ? C6 C7 C8 C9 -1.3(6) . . . . ? C10 C9 C8 C7 0.2(6) . . . . ? C24 C25 C23 C19 60.5(4) . . . . ? C2 C25 C23 C19 -61.1(4) . . . . ? C17 C22 C21 C24 57.5(4) . . . . ? C17 C22 C21 C20 -61.9(4) . . . . ? C25 C24 C21 C22 -59.2(4) . . . . ? C25 C24 C21 C20 60.1(4) . . . . ? C19 C20 C21 C22 59.6(4) . . . . ? C19 C20 C21 C24 -59.9(4) . . . . ? C25 C23 C19 C20 -62.0(4) . . . . ? C25 C23 C19 C18 58.2(4) . . . . ? C21 C20 C19 C23 61.0(4) . . . . ? C21 C20 C19 C18 -58.8(4) . . . . ? C23 C19 C18 C17 -59.9(4) . . . . ? C20 C19 C18 C17 59.5(4) . . . . ? C22 C17 C18 C19 -59.2(4) . . . . ? C2 C17 C18 C19 63.1(4) . . . . ? _diffrn_measured_fraction_theta_max 0.999 _diffrn_reflns_theta_full 26.00 _diffrn_measured_fraction_theta_full 0.999 _refine_diff_density_max 2.547 _refine_diff_density_min -0.795 _refine_diff_density_rms 0.098 data_21b_[AdCAACBr]AuBr4 _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'C27 H39 Br N, Au Br4' _chemical_formula_sum 'C27 H39 Au Br5 N' _chemical_formula_weight 974.11 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source 'C' 'C' 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'H' 'H' 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'N' 'N' 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'Br' 'Br' -0.2901 2.4595 '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' _space_group_crystal_system triclinic _space_group_IT_number 2 _space_group_name_H-M_alt 'P -1' _space_group_name_Hall '-P 1' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 9.6893(3) _cell_length_b 9.7046(3) _cell_length_c 17.0506(6) _cell_angle_alpha 86.045(3) _cell_angle_beta 75.081(3) _cell_angle_gamma 75.030(3) _cell_volume 1496.65(8) _cell_formula_units_Z 2 _cell_measurement_temperature 140(2) _cell_measurement_reflns_used 6919 _cell_measurement_theta_min 3.1959 _cell_measurement_theta_max 32.5889 _exptl_crystal_description 'prism' _exptl_crystal_colour 'red' _exptl_crystal_size_max 0.51 _exptl_crystal_size_mid 0.39 _exptl_crystal_size_min 0.20 _exptl_crystal_density_meas 'not measured' _exptl_crystal_density_diffrn 2.162 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 924 _exptl_absorpt_coefficient_mu 11.606 _exptl_absorpt_correction_type 'multi-scan' _exptl_absorpt_correction_T_min 0.0665 _exptl_absorpt_correction_T_max 0.2049 _exptl_absorpt_process_details ; CrysAlisPro RED, Oxford Diffraction Ltd., Version 1.171.33.66 Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm. ; _exptl_special_details ; ? ; _diffrn_ambient_temperature 140(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type 'Mo-K\a' _diffrn_radiation_source 'Enhance (Mo) X-ray Source' _diffrn_radiation_monochromator 'graphite' _diffrn_measurement_device_type 'Oxford Diffraction Xcalibur 3/Sapphire3 CCD' _diffrn_measurement_method 'Thin slice \w scans' _diffrn_detector_area_resol_mean 16.0050 _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 5848 _diffrn_reflns_av_R_equivalents 0.0000 _diffrn_reflns_av_sigmaI/netI 0.0574 _diffrn_reflns_limit_h_min -11 _diffrn_reflns_limit_h_max 11 _diffrn_reflns_limit_k_min -11 _diffrn_reflns_limit_k_max 11 _diffrn_reflns_limit_l_min 0 _diffrn_reflns_limit_l_max 21 _diffrn_reflns_theta_min 3.20 _diffrn_reflns_theta_max 26.00 _reflns_number_total 5848 _reflns_number_gt 4860 _reflns_threshold_expression I>2sigma(I) _computing_data_collection ; CrysAlisPro, Agilent Technologies, Version 1.171.36.21 (release 14-08-2012 CrysAlis171 .NET) (compiled Sep 14 2012,17:21:16) ; _computing_cell_refinement ; CrysAlisPro, Agilent Technologies, Version 1.171.36.21 (release 14-08-2012 CrysAlis171 .NET) (compiled Sep 14 2012,17:21:16) ; _computing_data_reduction ; CrysAlisPro, Agilent Technologies, Version 1.171.36.21 (release 14-08-2012 CrysAlis171 .NET) (compiled Sep 14 2012,17:21:16) ; _computing_structure_solution 'SHELXS-97 (Sheldrick, 2008)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 2008)' _computing_molecular_graphics 'ORTEP (Johnson, 1976 and Farrugia, 1997)' _computing_publication_material 'SHELXL-97 (Sheldrick, 2008) and WINGX (Farrugia, 1999)' _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^)+(0.0460P)^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_number_reflns 5848 _refine_ls_number_parameters 316 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0492 _refine_ls_R_factor_gt 0.0365 _refine_ls_wR_factor_ref 0.0937 _refine_ls_wR_factor_gt 0.0862 _refine_ls_goodness_of_fit_ref 1.004 _refine_ls_restrained_S_all 1.004 _refine_ls_shift/su_max 0.000 _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 1.0000 1.0000 0.0000 0.01603(10) Uani 1 2 d S . . Au2 Au 0.5000 1.0000 0.5000 0.01937(10) Uani 1 2 d S . . Br1 Br 1.08226(7) 0.63545(6) 0.14416(3) 0.02070(15) Uani 1 1 d . . . Br5 Br 0.63461(8) 1.02160(6) 0.36032(4) 0.02568(16) Uani 1 1 d . . . Br3 Br 0.76229(8) 1.16725(7) 0.01183(4) 0.03309(18) Uani 1 1 d . . . Br4 Br 0.40634(9) 0.81483(7) 0.45979(4) 0.0362(2) Uani 1 1 d . . . Br2 Br 1.00948(10) 1.07810(8) 0.12944(4) 0.0426(2) Uani 1 1 d . . . N1 N 0.9737(5) 0.4839(5) 0.2761(3) 0.0125(10) Uani 1 1 d . . . C1 C 0.9426(7) 0.5506(5) 0.2113(3) 0.0143(13) Uani 1 1 d . . . C3 C 0.7595(7) 0.4315(6) 0.2604(3) 0.0167(13) Uani 1 1 d . . . H3A H 0.6548 0.4514 0.2863 0.020 Uiso 1 1 calc R . . H3B H 0.7876 0.3423 0.2310 0.020 Uiso 1 1 calc R . . C17 C 0.6836(7) 0.7054(5) 0.2254(3) 0.0138(12) Uani 1 1 d . . . H17A H 0.6910 0.7333 0.2780 0.017 Uiso 1 1 calc R . . C18 C 0.5256(7) 0.6954(6) 0.2314(3) 0.0218(14) Uani 1 1 d . . . H18A H 0.4999 0.6260 0.2726 0.026 Uiso 1 1 calc R . . H18B H 0.4573 0.7872 0.2474 0.026 Uiso 1 1 calc R . . C26 C 0.9085(7) 0.2642(6) 0.3455(3) 0.0201(14) Uani 1 1 d . . . H26A H 0.8291 0.2241 0.3746 0.030 Uiso 1 1 calc R . . H26B H 0.9757 0.2602 0.3787 0.030 Uiso 1 1 calc R . . H26C H 0.9595 0.2109 0.2966 0.030 Uiso 1 1 calc R . . C6 C 1.1022(7) 0.5851(6) 0.3567(3) 0.0159(13) Uani 1 1 d . . . C27 C 0.7644(7) 0.5040(6) 0.4008(3) 0.0232(15) Uani 1 1 d . . . H27A H 0.6847 0.4639 0.4296 0.035 Uiso 1 1 calc R . . H27B H 0.7259 0.6014 0.3871 0.035 Uiso 1 1 calc R . . H27C H 0.8308 0.5000 0.4346 0.035 Uiso 1 1 calc R . . C10 C 1.2215(7) 0.3580(6) 0.2847(3) 0.0152(13) Uani 1 1 d . . . C5 C 1.1032(7) 0.4751(6) 0.3057(3) 0.0143(12) Uani 1 1 d . . . C9 C 1.3383(8) 0.3443(6) 0.3212(4) 0.0224(15) Uani 1 1 d . . . H9A H 1.4188 0.2657 0.3087 0.027 Uiso 1 1 calc R . . C2 C 0.7925(7) 0.5551(6) 0.2002(3) 0.0150(13) Uani 1 1 d . . . C14 C 0.9866(7) 0.7267(6) 0.3723(3) 0.0189(13) Uani 1 1 d . . . H14A H 0.9056 0.7217 0.3489 0.023 Uiso 1 1 calc R . . C11 C 1.2368(7) 0.2464(6) 0.2227(3) 0.0201(14) Uani 1 1 d . . . H11A H 1.1429 0.2635 0.2075 0.024 Uiso 1 1 calc R . . C4 C 0.8464(7) 0.4194(6) 0.3239(3) 0.0145(12) Uani 1 1 d . . . C21 C 0.7010(8) 0.7803(6) 0.0800(4) 0.0229(15) Uani 1 1 d . . . H21A H 0.7219 0.8548 0.0401 0.028 Uiso 1 1 calc R . . C25 C 0.7830(7) 0.5206(6) 0.1145(3) 0.0164(13) Uani 1 1 d . . . H25A H 0.8530 0.4296 0.0957 0.020 Uiso 1 1 calc R . . C19 C 0.5122(7) 0.6516(6) 0.1502(4) 0.0235(14) Uani 1 1 d . . . H19A H 0.4120 0.6419 0.1556 0.028 Uiso 1 1 calc R . . C12 C 1.3580(8) 0.2576(7) 0.1457(4) 0.0298(16) Uani 1 1 d . . . H12A H 1.3373 0.3527 0.1242 0.045 Uiso 1 1 calc R . . H12B H 1.3604 0.1910 0.1060 0.045 Uiso 1 1 calc R . . H12C H 1.4518 0.2362 0.1589 0.045 Uiso 1 1 calc R . . C22 C 0.7165(7) 0.8211(6) 0.1610(3) 0.0182(13) Uani 1 1 d . . . H22A H 0.6482 0.9123 0.1784 0.022 Uiso 1 1 calc R . . H22B H 0.8158 0.8305 0.1555 0.022 Uiso 1 1 calc R . . C20 C 0.5436(8) 0.7685(7) 0.0874(4) 0.0257(15) Uani 1 1 d . . . H20A H 0.5336 0.7441 0.0352 0.031 Uiso 1 1 calc R . . H20B H 0.4738 0.8589 0.1047 0.031 Uiso 1 1 calc R . . C7 C 1.2208(7) 0.5641(6) 0.3912(3) 0.0170(13) Uani 1 1 d . . . H7A H 1.2220 0.6329 0.4262 0.020 Uiso 1 1 calc R . . C8 C 1.3371(7) 0.4442(6) 0.3753(3) 0.0212(14) Uani 1 1 d . . . H8A H 1.4138 0.4311 0.4007 0.025 Uiso 1 1 calc R . . C13 C 1.2733(8) 0.0930(6) 0.2560(4) 0.0289(16) Uani 1 1 d . . . H13A H 1.2027 0.0857 0.3062 0.043 Uiso 1 1 calc R . . H13B H 1.3704 0.0704 0.2651 0.043 Uiso 1 1 calc R . . H13C H 1.2696 0.0276 0.2173 0.043 Uiso 1 1 calc R . . C24 C 0.8106(8) 0.6390(6) 0.0504(3) 0.0233(15) Uani 1 1 d . . . H24A H 0.9106 0.6485 0.0422 0.028 Uiso 1 1 calc R . . H24B H 0.7988 0.6133 -0.0010 0.028 Uiso 1 1 calc R . . C23 C 0.6237(7) 0.5089(6) 0.1220(4) 0.0223(14) Uani 1 1 d . . . H23A H 0.6150 0.4831 0.0699 0.027 Uiso 1 1 calc R . . H23B H 0.6021 0.4346 0.1607 0.027 Uiso 1 1 calc R . . C15 C 1.0530(8) 0.8473(6) 0.3298(4) 0.0264(15) Uani 1 1 d . . . H15A H 1.0954 0.8246 0.2734 0.040 Uiso 1 1 calc R . . H15B H 1.1282 0.8583 0.3544 0.040 Uiso 1 1 calc R . . H15C H 0.9771 0.9346 0.3349 0.040 Uiso 1 1 calc R . . C16 C 0.9231(8) 0.7592(6) 0.4628(4) 0.0253(15) Uani 1 1 d . . . H16A H 0.8862 0.6809 0.4894 0.038 Uiso 1 1 calc R . . H16B H 0.8442 0.8443 0.4698 0.038 Uiso 1 1 calc R . . H16C H 0.9991 0.7728 0.4859 0.038 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 0.0175(2) 0.01448(16) 0.01719(17) -0.00198(12) -0.00426(13) -0.00539(14) Au2 0.0172(2) 0.01654(17) 0.02547(19) -0.00623(13) -0.00631(14) -0.00352(14) Br1 0.0190(4) 0.0258(3) 0.0199(3) 0.0069(2) -0.0051(2) -0.0118(3) Br5 0.0250(4) 0.0261(3) 0.0257(3) -0.0037(3) -0.0059(3) -0.0056(3) Br3 0.0202(4) 0.0249(3) 0.0481(4) 0.0062(3) -0.0034(3) -0.0017(3) Br4 0.0386(5) 0.0372(4) 0.0382(4) -0.0158(3) -0.0014(3) -0.0229(4) Br2 0.0672(6) 0.0395(4) 0.0272(4) -0.0102(3) -0.0204(4) -0.0127(4) N1 0.013(3) 0.013(2) 0.011(2) -0.0003(18) -0.0013(19) -0.005(2) C1 0.020(4) 0.006(2) 0.014(3) 0.001(2) -0.001(2) -0.002(2) C3 0.015(3) 0.015(3) 0.021(3) 0.000(2) -0.005(2) -0.005(3) C17 0.015(3) 0.012(3) 0.014(3) -0.002(2) -0.005(2) -0.002(3) C18 0.020(4) 0.020(3) 0.021(3) -0.001(2) 0.000(3) -0.001(3) C26 0.022(4) 0.021(3) 0.020(3) 0.004(2) -0.003(3) -0.014(3) C6 0.017(3) 0.015(3) 0.017(3) 0.006(2) -0.002(2) -0.009(3) C27 0.021(4) 0.027(3) 0.021(3) 0.002(3) 0.002(3) -0.014(3) C10 0.018(3) 0.016(3) 0.012(3) 0.005(2) -0.005(2) -0.005(3) C5 0.016(3) 0.016(3) 0.012(3) 0.004(2) -0.006(2) -0.006(3) C9 0.023(4) 0.016(3) 0.024(3) 0.000(2) 0.000(3) -0.004(3) C2 0.015(3) 0.014(3) 0.016(3) -0.001(2) -0.001(2) -0.006(3) C14 0.020(4) 0.016(3) 0.021(3) -0.001(2) -0.005(3) -0.004(3) C11 0.018(4) 0.019(3) 0.025(3) -0.003(2) -0.005(3) -0.006(3) C4 0.017(3) 0.015(3) 0.018(3) 0.006(2) -0.009(2) -0.012(3) C21 0.027(4) 0.019(3) 0.020(3) 0.005(2) -0.007(3) -0.001(3) C25 0.014(3) 0.015(3) 0.017(3) -0.004(2) -0.002(2) 0.000(3) C19 0.014(4) 0.024(3) 0.032(4) -0.004(3) -0.009(3) 0.001(3) C12 0.029(4) 0.033(4) 0.025(4) -0.007(3) -0.001(3) -0.008(3) C22 0.015(3) 0.012(3) 0.027(3) 0.002(2) -0.004(3) -0.004(3) C20 0.019(4) 0.028(3) 0.026(3) 0.001(3) -0.005(3) 0.002(3) C7 0.018(4) 0.018(3) 0.018(3) 0.002(2) -0.005(2) -0.009(3) C8 0.018(4) 0.030(3) 0.024(3) 0.006(3) -0.011(3) -0.015(3) C13 0.030(4) 0.019(3) 0.039(4) -0.003(3) -0.009(3) -0.006(3) C24 0.023(4) 0.027(3) 0.018(3) 0.000(2) -0.003(3) -0.003(3) C23 0.020(4) 0.023(3) 0.028(3) -0.005(3) -0.010(3) -0.007(3) C15 0.029(4) 0.021(3) 0.033(4) 0.000(3) -0.012(3) -0.008(3) C16 0.028(4) 0.022(3) 0.026(3) -0.002(3) -0.011(3) -0.003(3) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Au1 Br2 2.4135(7) 2_775 ? Au1 Br2 2.4135(7) . ? Au1 Br3 2.4197(7) . ? Au1 Br3 2.4197(7) 2_775 ? Au2 Br4 2.4198(6) . ? Au2 Br4 2.4198(6) 2_676 ? Au2 Br5 2.4270(6) . ? Au2 Br5 2.4270(6) 2_676 ? Br1 C1 1.862(5) . ? N1 C1 1.306(7) . ? N1 C5 1.450(8) . ? N1 C4 1.544(7) . ? C1 C2 1.503(9) . ? C3 C4 1.516(8) . ? C3 C2 1.566(7) . ? C3 H3A 0.9700 . ? C3 H3B 0.9700 . ? C17 C18 1.536(9) . ? C17 C22 1.549(7) . ? C17 C2 1.576(8) . ? C17 H17A 0.9800 . ? C18 C19 1.523(8) . ? C18 H18A 0.9700 . ? C18 H18B 0.9700 . ? C26 C4 1.528(8) . ? C26 H26A 0.9600 . ? C26 H26B 0.9600 . ? C26 H26C 0.9600 . ? C6 C7 1.384(9) . ? C6 C5 1.419(8) . ? C6 C14 1.522(8) . ? C27 C4 1.517(8) . ? C27 H27A 0.9600 . ? C27 H27B 0.9600 . ? C27 H27C 0.9600 . ? C10 C5 1.381(8) . ? C10 C9 1.399(9) . ? C10 C11 1.518(8) . ? C9 C8 1.380(8) . ? C9 H9A 0.9300 . ? C2 C25 1.551(8) . ? C14 C16 1.528(8) . ? C14 C15 1.530(8) . ? C14 H14A 0.9800 . ? C11 C12 1.538(8) . ? C11 C13 1.541(8) . ? C11 H11A 0.9800 . ? C21 C22 1.518(8) . ? C21 C24 1.526(8) . ? C21 C20 1.532(9) . ? C21 H21A 0.9800 . ? C25 C23 1.548(9) . ? C25 C24 1.556(8) . ? C25 H25A 0.9800 . ? C19 C23 1.538(8) . ? C19 C20 1.540(8) . ? C19 H19A 0.9800 . ? C12 H12A 0.9600 . ? C12 H12B 0.9600 . ? C12 H12C 0.9600 . ? C22 H22A 0.9700 . ? C22 H22B 0.9700 . ? C20 H20A 0.9700 . ? C20 H20B 0.9700 . ? C7 C8 1.381(9) . ? C7 H7A 0.9300 . ? C8 H8A 0.9300 . ? C13 H13A 0.9600 . ? C13 H13B 0.9600 . ? C13 H13C 0.9600 . ? C24 H24A 0.9700 . ? C24 H24B 0.9700 . ? C23 H23A 0.9700 . ? C23 H23B 0.9700 . ? C15 H15A 0.9600 . ? C15 H15B 0.9600 . ? C15 H15C 0.9600 . ? C16 H16A 0.9600 . ? C16 H16B 0.9600 . ? C16 H16C 0.9600 . ? 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 Br2 Au1 Br2 180.000(11) 2_775 . ? Br2 Au1 Br3 90.05(3) 2_775 . ? Br2 Au1 Br3 89.95(3) . . ? Br2 Au1 Br3 89.95(3) 2_775 2_775 ? Br2 Au1 Br3 90.05(3) . 2_775 ? Br3 Au1 Br3 180.0 . 2_775 ? Br4 Au2 Br4 180.00(3) . 2_676 ? Br4 Au2 Br5 89.71(2) . . ? Br4 Au2 Br5 90.29(2) 2_676 . ? Br4 Au2 Br5 90.29(2) . 2_676 ? Br4 Au2 Br5 89.71(2) 2_676 2_676 ? Br5 Au2 Br5 180.0 . 2_676 ? C1 N1 C5 127.1(5) . . ? C1 N1 C4 110.9(5) . . ? C5 N1 C4 121.9(4) . . ? N1 C1 C2 115.5(5) . . ? N1 C1 Br1 118.0(5) . . ? C2 C1 Br1 126.4(4) . . ? C4 C3 C2 108.8(5) . . ? C4 C3 H3A 109.9 . . ? C2 C3 H3A 109.9 . . ? C4 C3 H3B 109.9 . . ? C2 C3 H3B 109.9 . . ? H3A C3 H3B 108.3 . . ? C18 C17 C22 107.2(5) . . ? C18 C17 C2 108.8(4) . . ? C22 C17 C2 111.7(4) . . ? C18 C17 H17A 109.7 . . ? C22 C17 H17A 109.7 . . ? C2 C17 H17A 109.7 . . ? C19 C18 C17 110.4(5) . . ? C19 C18 H18A 109.6 . . ? C17 C18 H18A 109.6 . . ? C19 C18 H18B 109.6 . . ? C17 C18 H18B 109.6 . . ? H18A C18 H18B 108.1 . . ? C4 C26 H26A 109.5 . . ? C4 C26 H26B 109.5 . . ? H26A C26 H26B 109.5 . . ? C4 C26 H26C 109.5 . . ? H26A C26 H26C 109.5 . . ? H26B C26 H26C 109.5 . . ? C7 C6 C5 116.8(5) . . ? C7 C6 C14 117.8(5) . . ? C5 C6 C14 125.2(6) . . ? C4 C27 H27A 109.5 . . ? C4 C27 H27B 109.5 . . ? H27A C27 H27B 109.5 . . ? C4 C27 H27C 109.5 . . ? H27A C27 H27C 109.5 . . ? H27B C27 H27C 109.5 . . ? C5 C10 C9 117.3(5) . . ? C5 C10 C11 124.9(6) . . ? C9 C10 C11 117.7(5) . . ? C10 C5 C6 122.5(6) . . ? C10 C5 N1 118.6(5) . . ? C6 C5 N1 118.9(5) . . ? C8 C9 C10 121.8(6) . . ? C8 C9 H9A 119.1 . . ? C10 C9 H9A 119.1 . . ? C1 C2 C25 117.4(5) . . ? C1 C2 C3 97.7(5) . . ? C25 C2 C3 109.7(5) . . ? C1 C2 C17 110.5(5) . . ? C25 C2 C17 107.4(5) . . ? C3 C2 C17 114.2(4) . . ? C6 C14 C16 112.4(5) . . ? C6 C14 C15 109.8(5) . . ? C16 C14 C15 110.0(5) . . ? C6 C14 H14A 108.2 . . ? C16 C14 H14A 108.2 . . ? C15 C14 H14A 108.2 . . ? C10 C11 C12 111.1(5) . . ? C10 C11 C13 112.6(5) . . ? C12 C11 C13 108.2(5) . . ? C10 C11 H11A 108.2 . . ? C12 C11 H11A 108.2 . . ? C13 C11 H11A 108.2 . . ? C3 C4 C27 115.0(5) . . ? C3 C4 C26 112.0(5) . . ? C27 C4 C26 109.7(5) . . ? C3 C4 N1 99.9(4) . . ? C27 C4 N1 110.2(4) . . ? C26 C4 N1 109.6(5) . . ? C22 C21 C24 110.5(5) . . ? C22 C21 C20 110.2(5) . . ? C24 C21 C20 109.8(5) . . ? C22 C21 H21A 108.8 . . ? C24 C21 H21A 108.8 . . ? C20 C21 H21A 108.8 . . ? C23 C25 C2 107.3(5) . . ? C23 C25 C24 106.6(5) . . ? C2 C25 C24 113.7(5) . . ? C23 C25 H25A 109.7 . . ? C2 C25 H25A 109.7 . . ? C24 C25 H25A 109.7 . . ? C18 C19 C23 110.5(5) . . ? C18 C19 C20 108.4(5) . . ? C23 C19 C20 109.5(5) . . ? C18 C19 H19A 109.5 . . ? C23 C19 H19A 109.5 . . ? C20 C19 H19A 109.5 . . ? C11 C12 H12A 109.5 . . ? C11 C12 H12B 109.5 . . ? H12A C12 H12B 109.5 . . ? C11 C12 H12C 109.5 . . ? H12A C12 H12C 109.5 . . ? H12B C12 H12C 109.5 . . ? C21 C22 C17 109.9(5) . . ? C21 C22 H22A 109.7 . . ? C17 C22 H22A 109.7 . . ? C21 C22 H22B 109.7 . . ? C17 C22 H22B 109.7 . . ? H22A C22 H22B 108.2 . . ? C21 C20 C19 108.2(5) . . ? C21 C20 H20A 110.1 . . ? C19 C20 H20A 110.1 . . ? C21 C20 H20B 110.1 . . ? C19 C20 H20B 110.1 . . ? H20A C20 H20B 108.4 . . ? C8 C7 C6 122.1(6) . . ? C8 C7 H7A 118.9 . . ? C6 C7 H7A 118.9 . . ? C9 C8 C7 119.2(6) . . ? C9 C8 H8A 120.4 . . ? C7 C8 H8A 120.4 . . ? C11 C13 H13A 109.5 . . ? C11 C13 H13B 109.5 . . ? H13A C13 H13B 109.5 . . ? C11 C13 H13C 109.5 . . ? H13A C13 H13C 109.5 . . ? H13B C13 H13C 109.5 . . ? C21 C24 C25 109.5(5) . . ? C21 C24 H24A 109.8 . . ? C25 C24 H24A 109.8 . . ? C21 C24 H24B 109.8 . . ? C25 C24 H24B 109.8 . . ? H24A C24 H24B 108.2 . . ? C19 C23 C25 110.5(5) . . ? C19 C23 H23A 109.6 . . ? C25 C23 H23A 109.6 . . ? C19 C23 H23B 109.6 . . ? C25 C23 H23B 109.6 . . ? H23A C23 H23B 108.1 . . ? 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 . . ? 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 C5 N1 C1 C2 -173.7(5) . . . . ? C4 N1 C1 C2 2.6(6) . . . . ? C5 N1 C1 Br1 4.2(7) . . . . ? C4 N1 C1 Br1 -179.5(3) . . . . ? C22 C17 C18 C19 61.1(6) . . . . ? C2 C17 C18 C19 -59.8(6) . . . . ? C9 C10 C5 C6 5.2(8) . . . . ? C11 C10 C5 C6 -172.3(5) . . . . ? C9 C10 C5 N1 -173.1(5) . . . . ? C11 C10 C5 N1 9.4(8) . . . . ? C7 C6 C5 C10 -5.7(8) . . . . ? C14 C6 C5 C10 170.5(5) . . . . ? C7 C6 C5 N1 172.6(5) . . . . ? C14 C6 C5 N1 -11.2(8) . . . . ? C1 N1 C5 C10 -95.1(7) . . . . ? C4 N1 C5 C10 89.0(6) . . . . ? C1 N1 C5 C6 86.5(7) . . . . ? C4 N1 C5 C6 -89.4(6) . . . . ? C5 C10 C9 C8 -0.8(8) . . . . ? C11 C10 C9 C8 176.8(5) . . . . ? N1 C1 C2 C25 -134.4(5) . . . . ? Br1 C1 C2 C25 47.9(7) . . . . ? N1 C1 C2 C3 -17.5(6) . . . . ? Br1 C1 C2 C3 164.8(4) . . . . ? N1 C1 C2 C17 102.0(5) . . . . ? Br1 C1 C2 C17 -75.7(6) . . . . ? C4 C3 C2 C1 25.9(5) . . . . ? C4 C3 C2 C25 148.7(5) . . . . ? C4 C3 C2 C17 -90.7(6) . . . . ? C18 C17 C2 C1 -167.6(4) . . . . ? C22 C17 C2 C1 74.3(6) . . . . ? C18 C17 C2 C25 63.3(5) . . . . ? C22 C17 C2 C25 -54.8(6) . . . . ? C18 C17 C2 C3 -58.6(6) . . . . ? C22 C17 C2 C3 -176.7(5) . . . . ? C7 C6 C14 C16 -55.0(7) . . . . ? C5 C6 C14 C16 128.8(6) . . . . ? C7 C6 C14 C15 67.9(7) . . . . ? C5 C6 C14 C15 -108.3(6) . . . . ? C5 C10 C11 C12 109.6(7) . . . . ? C9 C10 C11 C12 -67.8(7) . . . . ? C5 C10 C11 C13 -128.8(6) . . . . ? C9 C10 C11 C13 53.8(7) . . . . ? C2 C3 C4 C27 92.9(6) . . . . ? C2 C3 C4 C26 -141.0(5) . . . . ? C2 C3 C4 N1 -25.0(5) . . . . ? C1 N1 C4 C3 14.2(5) . . . . ? C5 N1 C4 C3 -169.3(5) . . . . ? C1 N1 C4 C27 -107.2(5) . . . . ? C5 N1 C4 C27 69.3(6) . . . . ? C1 N1 C4 C26 132.0(5) . . . . ? C5 N1 C4 C26 -51.5(6) . . . . ? C1 C2 C25 C23 171.3(5) . . . . ? C3 C2 C25 C23 61.0(6) . . . . ? C17 C2 C25 C23 -63.6(5) . . . . ? C1 C2 C25 C24 -71.1(6) . . . . ? C3 C2 C25 C24 178.7(5) . . . . ? C17 C2 C25 C24 54.0(6) . . . . ? C17 C18 C19 C23 57.1(6) . . . . ? C17 C18 C19 C20 -62.9(6) . . . . ? C24 C21 C22 C17 -60.9(7) . . . . ? C20 C21 C22 C17 60.7(6) . . . . ? C18 C17 C22 C21 -59.4(6) . . . . ? C2 C17 C22 C21 59.7(7) . . . . ? C22 C21 C20 C19 -60.7(6) . . . . ? C24 C21 C20 C19 61.2(6) . . . . ? C18 C19 C20 C21 61.0(6) . . . . ? C23 C19 C20 C21 -59.6(7) . . . . ? C5 C6 C7 C8 1.9(8) . . . . ? C14 C6 C7 C8 -174.7(5) . . . . ? C10 C9 C8 C7 -2.8(9) . . . . ? C6 C7 C8 C9 2.3(8) . . . . ? C22 C21 C24 C25 58.6(7) . . . . ? C20 C21 C24 C25 -63.2(7) . . . . ? C23 C25 C24 C21 61.2(6) . . . . ? C2 C25 C24 C21 -56.9(7) . . . . ? C18 C19 C23 C25 -58.3(6) . . . . ? C20 C19 C23 C25 61.0(7) . . . . ? C2 C25 C23 C19 61.8(6) . . . . ? C24 C25 C23 C19 -60.4(6) . . . . ? _diffrn_measured_fraction_theta_max 0.997 _diffrn_reflns_theta_full 26.00 _diffrn_measured_fraction_theta_full 0.997 _refine_diff_density_max 1.906 _refine_diff_density_min -1.620 _refine_diff_density_rms 0.200 data_22_[(Me2CAAC)2AuCl2]Cl _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'C40 H62 Au Cl2 N2, 2(C H2 Cl2), Cl' _chemical_formula_sum 'C42 H66 Au Cl7 N2' _chemical_formula_weight 1044.08 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' 'Cl' 'Cl' 0.1484 0.1585 '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' _space_group_crystal_system triclinic _space_group_IT_number 2 _space_group_name_H-M_alt 'P -1' _space_group_name_Hall '-P 1' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 9.7210(4) _cell_length_b 10.3012(6) _cell_length_c 13.5165(6) _cell_angle_alpha 106.499(4) _cell_angle_beta 94.230(4) _cell_angle_gamma 114.563(5) _cell_volume 1151.43(10) _cell_formula_units_Z 1 _cell_measurement_temperature 140(2) _cell_measurement_reflns_used 12905 _cell_measurement_theta_min 3.0705 _cell_measurement_theta_max 33.0876 _exptl_crystal_description 'prism' _exptl_crystal_colour 'colorless' _exptl_crystal_size_max 0.45 _exptl_crystal_size_mid 0.42 _exptl_crystal_size_min 0.31 _exptl_crystal_density_meas 'not measured' _exptl_crystal_density_diffrn 1.506 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 530 _exptl_absorpt_coefficient_mu 3.631 _exptl_absorpt_correction_type 'multi-scan' _exptl_absorpt_correction_T_min 0.2918 _exptl_absorpt_correction_T_max 0.3990 _exptl_absorpt_process_details ; CrysAlisPro RED, Oxford Diffraction Ltd., Version 1.171.33.66 Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm. ; _exptl_special_details ; ? ; _diffrn_ambient_temperature 140(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type 'Mo-K\a' _diffrn_radiation_source 'Enhance (Mo) X-ray Source' _diffrn_radiation_monochromator 'graphite' _diffrn_measurement_device_type 'Oxford Diffraction Xcalibur 3/Sapphire3 CCD' _diffrn_measurement_method 'Thin slice \w scans' _diffrn_detector_area_resol_mean 16.0050 _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 16684 _diffrn_reflns_av_R_equivalents 0.0573 _diffrn_reflns_av_sigmaI/netI 0.0513 _diffrn_reflns_limit_h_min -11 _diffrn_reflns_limit_h_max 11 _diffrn_reflns_limit_k_min -12 _diffrn_reflns_limit_k_max 12 _diffrn_reflns_limit_l_min -16 _diffrn_reflns_limit_l_max 16 _diffrn_reflns_theta_min 3.08 _diffrn_reflns_theta_max 26.00 _reflns_number_total 4519 _reflns_number_gt 4485 _reflns_threshold_expression I>2sigma(I) _computing_data_collection ; CrysAlisPro, Agilent Technologies, Version 1.171.36.21 (release 14-08-2012 CrysAlis171 .NET) (compiled Sep 14 2012,17:21:16) ; _computing_cell_refinement ; CrysAlisPro, Agilent Technologies, Version 1.171.36.21 (release 14-08-2012 CrysAlis171 .NET) (compiled Sep 14 2012,17:21:16) ; _computing_data_reduction ; CrysAlisPro, Agilent Technologies, Version 1.171.36.21 (release 14-08-2012 CrysAlis171 .NET) (compiled Sep 14 2012,17:21:16) ; _computing_structure_solution 'SHELXS-97 (Sheldrick, 2008)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 2008)' _computing_molecular_graphics 'ORTEP (Johnson, 1976 and Farrugia, 1997)' _computing_publication_material 'SHELXL-97 (Sheldrick, 2008) and WINGX (Farrugia, 1999)' _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^)+(0.0171P)^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_number_reflns 4519 _refine_ls_number_parameters 246 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0248 _refine_ls_R_factor_gt 0.0243 _refine_ls_wR_factor_ref 0.0428 _refine_ls_wR_factor_gt 0.0427 _refine_ls_goodness_of_fit_ref 1.021 _refine_ls_restrained_S_all 1.021 _refine_ls_shift/su_max 0.001 _refine_ls_shift/su_mean 0.000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Au1 Au 0.5000 0.5000 0.5000 0.01102(5) Uani 1 2 d S . . Cl1 Cl 0.46184(7) 0.26641(7) 0.39703(6) 0.02203(15) Uani 1 1 d . . . N1 N 0.4493(2) 0.5541(2) 0.29227(16) 0.0108(4) Uani 1 1 d . . . C1 C 0.3922(2) 0.5122(3) 0.3680(2) 0.0105(5) Uani 1 1 d . . . C6 C 0.6769(3) 0.5390(3) 0.2266(2) 0.0161(6) Uani 1 1 d . . . C5 C 0.6144(2) 0.6281(3) 0.2868(2) 0.0130(5) Uani 1 1 d . . . C2 C 0.2175(3) 0.4591(3) 0.3474(2) 0.0158(6) Uani 1 1 d . . . C4 C 0.3259(3) 0.5322(3) 0.2012(2) 0.0141(5) Uani 1 1 d . . . C10 C 0.6983(3) 0.7885(3) 0.3314(2) 0.0167(6) Uani 1 1 d . . . C20 C 0.3426(3) 0.6865(3) 0.2034(2) 0.0199(6) Uani 1 1 d . . . H20A H 0.2582 0.6724 0.1529 0.030 Uiso 1 1 calc R . . H20B H 0.4390 0.7411 0.1857 0.030 Uiso 1 1 calc R . . H20C H 0.3413 0.7435 0.2729 0.030 Uiso 1 1 calc R . . C3 C 0.1774(3) 0.4369(3) 0.2309(2) 0.0184(6) Uani 1 1 d . . . H3A H 0.0993 0.4694 0.2186 0.022 Uiso 1 1 calc R . . H3B H 0.1368 0.3303 0.1881 0.022 Uiso 1 1 calc R . . C14 C 0.6062(3) 0.3664(3) 0.1878(2) 0.0179(6) Uani 1 1 d . . . H14A H 0.5038 0.3253 0.2047 0.021 Uiso 1 1 calc R . . C19 C 0.3402(3) 0.4474(3) 0.0948(2) 0.0197(6) Uani 1 1 d . . . H19A H 0.2595 0.4320 0.0407 0.029 Uiso 1 1 calc R . . H19B H 0.3310 0.3505 0.0939 0.029 Uiso 1 1 calc R . . H19C H 0.4394 0.5055 0.0819 0.029 Uiso 1 1 calc R . . C7 C 0.8234(3) 0.6168(3) 0.2071(2) 0.0233(6) Uani 1 1 d . . . H7A H 0.8671 0.5610 0.1670 0.028 Uiso 1 1 calc R . . C11 C 0.6509(3) 0.8941(3) 0.4070(2) 0.0195(6) Uani 1 1 d . . . H11A H 0.5498 0.8335 0.4197 0.023 Uiso 1 1 calc R . . C18 C 0.1871(3) 0.5866(3) 0.4188(2) 0.0261(7) Uani 1 1 d . . . H18A H 0.2478 0.6804 0.4080 0.039 Uiso 1 1 calc R . . H18B H 0.2155 0.5985 0.4916 0.039 Uiso 1 1 calc R . . H18C H 0.0791 0.5600 0.4012 0.039 Uiso 1 1 calc R . . C16 C 0.5899(3) 0.2932(3) 0.0693(2) 0.0232(6) Uani 1 1 d . . . H16A H 0.5196 0.3139 0.0303 0.035 Uiso 1 1 calc R . . H16B H 0.5503 0.1852 0.0513 0.035 Uiso 1 1 calc R . . H16C H 0.6895 0.3345 0.0519 0.035 Uiso 1 1 calc R . . C12 C 0.7716(3) 0.9798(3) 0.5134(2) 0.0285(7) Uani 1 1 d . . . H12A H 0.7948 0.9089 0.5354 0.043 Uiso 1 1 calc R . . H12B H 0.7303 1.0280 0.5661 0.043 Uiso 1 1 calc R . . H12C H 0.8647 1.0556 0.5048 0.043 Uiso 1 1 calc R . . C9 C 0.8436(3) 0.8563(3) 0.3076(3) 0.0269(7) Uani 1 1 d . . . H9A H 0.9011 0.9617 0.3349 0.032 Uiso 1 1 calc R . . C15 C 0.7124(3) 0.3224(3) 0.2467(3) 0.0299(7) Uani 1 1 d . . . H15B H 0.7347 0.3763 0.3213 0.045 Uiso 1 1 calc R . . H15C H 0.8074 0.3487 0.2224 0.045 Uiso 1 1 calc R . . H15D H 0.6611 0.2148 0.2331 0.045 Uiso 1 1 calc R . . C13 C 0.6404(3) 1.0153(3) 0.3660(3) 0.0324(8) Uani 1 1 d . . . H13A H 0.5692 0.9663 0.2985 0.049 Uiso 1 1 calc R . . H13B H 0.7410 1.0804 0.3587 0.049 Uiso 1 1 calc R . . H13C H 0.6045 1.0750 0.4152 0.049 Uiso 1 1 calc R . . C8 C 0.9041(3) 0.7722(3) 0.2452(3) 0.0308(7) Uani 1 1 d . . . H8A H 0.9995 0.8208 0.2290 0.037 Uiso 1 1 calc R . . C17 C 0.1274(3) 0.3129(3) 0.3700(3) 0.0284(7) Uani 1 1 d . . . H17A H 0.1511 0.2349 0.3295 0.043 Uiso 1 1 calc R . . H17B H 0.0183 0.2807 0.3507 0.043 Uiso 1 1 calc R . . H17C H 0.1563 0.3312 0.4440 0.043 Uiso 1 1 calc R . . Cl4 Cl 0.83574(10) 0.03334(10) 0.07749(8) 0.0479(2) Uani 1 1 d . . . Cl3 Cl 0.74694(10) -0.00368(10) -0.14339(8) 0.0549(3) Uani 1 1 d . . . C21 C 0.8783(3) 0.1173(3) -0.0211(3) 0.0405(8) Uani 1 1 d . . . H21A H 0.8730 0.2130 0.0009 0.049 Uiso 1 1 calc R . . H21B H 0.9830 0.1387 -0.0294 0.049 Uiso 1 1 calc R . . Cl2 Cl 0.0000 0.5000 0.0000 0.0195(2) Uani 1 2 d S . . 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 0.01113(7) 0.01340(8) 0.01044(9) 0.00638(6) 0.00302(5) 0.00579(6) Cl1 0.0296(3) 0.0184(4) 0.0205(4) 0.0072(3) 0.0064(3) 0.0128(3) N1 0.0099(9) 0.0106(11) 0.0116(12) 0.0038(10) 0.0007(8) 0.0048(9) C1 0.0132(11) 0.0058(12) 0.0098(14) -0.0013(11) 0.0024(10) 0.0045(10) C6 0.0144(12) 0.0197(14) 0.0160(16) 0.0093(13) 0.0029(11) 0.0074(11) C5 0.0080(11) 0.0169(14) 0.0147(15) 0.0088(12) 0.0015(10) 0.0042(10) C2 0.0108(11) 0.0205(14) 0.0183(16) 0.0096(13) 0.0040(11) 0.0072(11) C4 0.0096(11) 0.0166(14) 0.0141(16) 0.0065(12) -0.0019(10) 0.0042(10) C10 0.0146(12) 0.0149(14) 0.0180(17) 0.0067(13) -0.0004(11) 0.0044(11) C20 0.0201(13) 0.0192(15) 0.0211(17) 0.0098(13) -0.0013(11) 0.0087(12) C3 0.0124(12) 0.0209(15) 0.0191(17) 0.0085(13) 0.0007(11) 0.0044(11) C14 0.0188(13) 0.0200(15) 0.0191(17) 0.0091(13) 0.0077(11) 0.0108(12) C19 0.0204(13) 0.0236(15) 0.0145(16) 0.0065(13) 0.0002(11) 0.0103(12) C7 0.0164(13) 0.0273(16) 0.0264(19) 0.0085(14) 0.0090(12) 0.0101(12) C11 0.0174(13) 0.0132(14) 0.0241(18) 0.0054(13) 0.0008(11) 0.0047(11) C18 0.0199(14) 0.0368(18) 0.0245(19) 0.0074(15) 0.0058(12) 0.0174(13) C16 0.0262(14) 0.0211(15) 0.0238(18) 0.0069(14) 0.0095(13) 0.0120(13) C12 0.0271(15) 0.0205(16) 0.030(2) 0.0060(15) 0.0017(13) 0.0061(13) C9 0.0181(13) 0.0151(15) 0.037(2) 0.0087(15) 0.0063(13) -0.0012(12) C15 0.0329(16) 0.0359(18) 0.037(2) 0.0204(17) 0.0152(15) 0.0242(15) C13 0.0313(16) 0.0172(16) 0.044(2) 0.0094(16) -0.0022(14) 0.0092(13) C8 0.0156(13) 0.0328(18) 0.036(2) 0.0124(16) 0.0111(13) 0.0032(13) C17 0.0150(13) 0.0341(18) 0.040(2) 0.0244(17) 0.0076(13) 0.0067(13) Cl4 0.0464(5) 0.0392(5) 0.0479(7) 0.0097(5) 0.0051(4) 0.0145(4) Cl3 0.0425(5) 0.0428(6) 0.0471(7) 0.0138(5) 0.0021(4) -0.0076(4) C21 0.0344(17) 0.0228(18) 0.053(3) 0.0071(18) 0.0041(16) 0.0081(15) Cl2 0.0147(4) 0.0248(5) 0.0191(6) 0.0062(4) 0.0024(4) 0.0104(4) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Au1 C1 2.064(2) . ? Au1 C1 2.064(2) 2_666 ? Au1 Cl1 2.2681(7) 2_666 ? Au1 Cl1 2.2681(7) . ? N1 C1 1.295(3) . ? N1 C5 1.481(3) . ? N1 C4 1.551(3) . ? C1 C2 1.527(3) . ? C6 C7 1.402(3) . ? C6 C5 1.409(3) . ? C6 C14 1.520(3) . ? C5 C10 1.415(3) . ? C2 C3 1.522(4) . ? C2 C17 1.527(3) . ? C2 C18 1.545(4) . ? C4 C19 1.506(4) . ? C4 C20 1.521(3) . ? C4 C3 1.529(3) . ? C10 C9 1.401(3) . ? C10 C11 1.515(4) . ? C20 H20A 0.9600 . ? C20 H20B 0.9600 . ? C20 H20C 0.9600 . ? C3 H3A 0.9700 . ? C3 H3B 0.9700 . ? C14 C16 1.528(4) . ? C14 C15 1.542(3) . ? C14 H14A 0.9800 . ? C19 H19A 0.9600 . ? C19 H19B 0.9600 . ? C19 H19C 0.9600 . ? C7 C8 1.368(4) . ? C7 H7A 0.9300 . ? C11 C13 1.539(3) . ? C11 C12 1.547(4) . ? C11 H11A 0.9800 . ? C18 H18A 0.9600 . ? C18 H18B 0.9600 . ? C18 H18C 0.9600 . ? C16 H16A 0.9600 . ? C16 H16B 0.9600 . ? C16 H16C 0.9600 . ? C12 H12A 0.9600 . ? C12 H12B 0.9600 . ? C12 H12C 0.9600 . ? C9 C8 1.374(4) . ? C9 H9A 0.9300 . ? C15 H15B 0.9600 . ? C15 H15C 0.9600 . ? C15 H15D 0.9600 . ? C13 H13A 0.9600 . ? C13 H13B 0.9600 . ? C13 H13C 0.9600 . ? C8 H8A 0.9300 . ? C17 H17A 0.9600 . ? C17 H17B 0.9600 . ? C17 H17C 0.9600 . ? Cl4 C21 1.770(3) . ? Cl3 C21 1.764(4) . ? C21 H21A 0.9700 . ? C21 H21B 0.9700 . ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag C1 Au1 C1 180.000(1) . 2_666 ? C1 Au1 Cl1 92.63(7) . 2_666 ? C1 Au1 Cl1 87.37(7) 2_666 2_666 ? C1 Au1 Cl1 87.37(7) . . ? C1 Au1 Cl1 92.63(7) 2_666 . ? Cl1 Au1 Cl1 180.00(2) 2_666 . ? C1 N1 C5 128.2(2) . . ? C1 N1 C4 113.75(18) . . ? C5 N1 C4 117.89(17) . . ? N1 C1 C2 110.9(2) . . ? N1 C1 Au1 129.70(16) . . ? C2 C1 Au1 119.33(16) . . ? C7 C6 C5 117.0(2) . . ? C7 C6 C14 116.7(2) . . ? C5 C6 C14 126.1(2) . . ? C6 C5 C10 122.0(2) . . ? C6 C5 N1 119.0(2) . . ? C10 C5 N1 118.5(2) . . ? C3 C2 C1 102.57(18) . . ? C3 C2 C17 111.9(2) . . ? C1 C2 C17 113.1(2) . . ? C3 C2 C18 111.9(2) . . ? C1 C2 C18 108.4(2) . . ? C17 C2 C18 108.9(2) . . ? C19 C4 C20 109.6(2) . . ? C19 C4 C3 111.5(2) . . ? C20 C4 C3 113.82(19) . . ? C19 C4 N1 111.74(18) . . ? C20 C4 N1 109.6(2) . . ? C3 C4 N1 100.22(17) . . ? C9 C10 C5 116.8(2) . . ? C9 C10 C11 116.5(2) . . ? C5 C10 C11 126.7(2) . . ? C4 C20 H20A 109.5 . . ? C4 C20 H20B 109.5 . . ? H20A C20 H20B 109.5 . . ? C4 C20 H20C 109.5 . . ? H20A C20 H20C 109.5 . . ? H20B C20 H20C 109.5 . . ? C2 C3 C4 107.8(2) . . ? C2 C3 H3A 110.2 . . ? C4 C3 H3A 110.2 . . ? C2 C3 H3B 110.2 . . ? C4 C3 H3B 110.2 . . ? H3A C3 H3B 108.5 . . ? C6 C14 C16 114.1(2) . . ? C6 C14 C15 108.0(2) . . ? C16 C14 C15 107.5(2) . . ? C6 C14 H14A 109.0 . . ? C16 C14 H14A 109.0 . . ? C15 C14 H14A 109.0 . . ? C4 C19 H19A 109.5 . . ? C4 C19 H19B 109.5 . . ? H19A C19 H19B 109.5 . . ? C4 C19 H19C 109.5 . . ? H19A C19 H19C 109.5 . . ? H19B C19 H19C 109.5 . . ? C8 C7 C6 122.1(3) . . ? C8 C7 H7A 119.0 . . ? C6 C7 H7A 119.0 . . ? C10 C11 C13 113.3(2) . . ? C10 C11 C12 109.6(2) . . ? C13 C11 C12 107.1(2) . . ? C10 C11 H11A 108.9 . . ? C13 C11 H11A 108.9 . . ? C12 C11 H11A 108.9 . . ? C2 C18 H18A 109.5 . . ? C2 C18 H18B 109.5 . . ? H18A C18 H18B 109.5 . . ? C2 C18 H18C 109.5 . . ? H18A C18 H18C 109.5 . . ? H18B C18 H18C 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 . . ? C11 C12 H12A 109.5 . . ? C11 C12 H12B 109.5 . . ? H12A C12 H12B 109.5 . . ? C11 C12 H12C 109.5 . . ? H12A C12 H12C 109.5 . . ? H12B C12 H12C 109.5 . . ? C8 C9 C10 122.2(3) . . ? C8 C9 H9A 118.9 . . ? C10 C9 H9A 118.9 . . ? C14 C15 H15B 109.5 . . ? C14 C15 H15C 109.5 . . ? H15B C15 H15C 109.5 . . ? C14 C15 H15D 109.5 . . ? H15B C15 H15D 109.5 . . ? H15C C15 H15D 109.5 . . ? C11 C13 H13A 109.5 . . ? C11 C13 H13B 109.5 . . ? H13A C13 H13B 109.5 . . ? C11 C13 H13C 109.5 . . ? H13A C13 H13C 109.5 . . ? H13B C13 H13C 109.5 . . ? C7 C8 C9 119.7(2) . . ? C7 C8 H8A 120.1 . . ? C9 C8 H8A 120.1 . . ? C2 C17 H17A 109.5 . . ? C2 C17 H17B 109.5 . . ? H17A C17 H17B 109.5 . . ? C2 C17 H17C 109.5 . . ? H17A C17 H17C 109.5 . . ? H17B C17 H17C 109.5 . . ? Cl3 C21 Cl4 111.20(16) . . ? Cl3 C21 H21A 109.4 . . ? Cl4 C21 H21A 109.4 . . ? Cl3 C21 H21B 109.4 . . ? Cl4 C21 H21B 109.4 . . ? H21A C21 H21B 108.0 . . ? 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 C5 N1 C1 C2 172.8(2) . . . . ? C4 N1 C1 C2 -2.6(3) . . . . ? C5 N1 C1 Au1 -10.3(4) . . . . ? C4 N1 C1 Au1 174.33(17) . . . . ? C1 Au1 C1 N1 -70(100) 2_666 . . . ? Cl1 Au1 C1 N1 95.5(2) 2_666 . . . ? Cl1 Au1 C1 N1 -84.5(2) . . . . ? C1 Au1 C1 C2 106(100) 2_666 . . . ? Cl1 Au1 C1 C2 -87.80(18) 2_666 . . . ? Cl1 Au1 C1 C2 92.20(18) . . . . ? C7 C6 C5 C10 -3.8(4) . . . . ? C14 C6 C5 C10 171.4(2) . . . . ? C7 C6 C5 N1 168.3(2) . . . . ? C14 C6 C5 N1 -16.5(4) . . . . ? C1 N1 C5 C6 101.0(3) . . . . ? C4 N1 C5 C6 -83.7(3) . . . . ? C1 N1 C5 C10 -86.6(3) . . . . ? C4 N1 C5 C10 88.7(3) . . . . ? N1 C1 C2 C3 15.2(3) . . . . ? Au1 C1 C2 C3 -162.12(16) . . . . ? N1 C1 C2 C17 135.9(2) . . . . ? Au1 C1 C2 C17 -41.4(3) . . . . ? N1 C1 C2 C18 -103.3(2) . . . . ? Au1 C1 C2 C18 79.4(2) . . . . ? C1 N1 C4 C19 -129.2(2) . . . . ? C5 N1 C4 C19 54.8(3) . . . . ? C1 N1 C4 C20 109.0(2) . . . . ? C5 N1 C4 C20 -66.9(3) . . . . ? C1 N1 C4 C3 -11.0(3) . . . . ? C5 N1 C4 C3 173.1(2) . . . . ? C6 C5 C10 C9 3.9(4) . . . . ? N1 C5 C10 C9 -168.3(2) . . . . ? C6 C5 C10 C11 -172.6(2) . . . . ? N1 C5 C10 C11 15.2(4) . . . . ? C1 C2 C3 C4 -21.8(3) . . . . ? C17 C2 C3 C4 -143.3(2) . . . . ? C18 C2 C3 C4 94.2(2) . . . . ? C19 C4 C3 C2 138.3(2) . . . . ? C20 C4 C3 C2 -97.0(2) . . . . ? N1 C4 C3 C2 19.9(2) . . . . ? C7 C6 C14 C16 -56.8(3) . . . . ? C5 C6 C14 C16 128.1(3) . . . . ? C7 C6 C14 C15 62.7(3) . . . . ? C5 C6 C14 C15 -112.4(3) . . . . ? C5 C6 C7 C8 0.7(4) . . . . ? C14 C6 C7 C8 -174.9(3) . . . . ? C9 C10 C11 C13 60.9(3) . . . . ? C5 C10 C11 C13 -122.6(3) . . . . ? C9 C10 C11 C12 -58.6(3) . . . . ? C5 C10 C11 C12 117.9(3) . . . . ? C5 C10 C9 C8 -0.9(4) . . . . ? C11 C10 C9 C8 176.0(3) . . . . ? C6 C7 C8 C9 2.1(4) . . . . ? C10 C9 C8 C7 -2.1(5) . . . . ? _diffrn_measured_fraction_theta_max 0.998 _diffrn_reflns_theta_full 26.00 _diffrn_measured_fraction_theta_full 0.998 _refine_diff_density_max 1.283 _refine_diff_density_min -1.571 _refine_diff_density_rms 0.111 data_23a_[(Me2CAAC)2Au]Br3 _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'C40 H62 Au N2, Br3' _chemical_formula_sum 'C40 H62 Au Br3 N2' _chemical_formula_weight 1007.59 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' 'Au' 'Au' -2.0133 8.8022 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'Br' 'Br' -0.2901 2.4595 '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' 'H' 'H' 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _space_group_crystal_system triclinic _space_group_IT_number 2 _space_group_name_H-M_alt 'P -1' _space_group_name_Hall '-P 1' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 9.3466(6) _cell_length_b 11.0834(6) _cell_length_c 11.9542(6) _cell_angle_alpha 67.002(5) _cell_angle_beta 86.712(5) _cell_angle_gamma 65.479(6) _cell_volume 1028.97(12) _cell_formula_units_Z 1 _cell_measurement_temperature 140(2) _cell_measurement_reflns_used 6888 _cell_measurement_theta_min 2.8565 _cell_measurement_theta_max 32.3528 _exptl_crystal_description 'prism' _exptl_crystal_colour 'orange' _exptl_crystal_size_max 0.32 _exptl_crystal_size_mid 0.31 _exptl_crystal_size_min 0.22 _exptl_crystal_density_meas 'not measured' _exptl_crystal_density_diffrn 1.626 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 500 _exptl_absorpt_coefficient_mu 6.515 _exptl_absorpt_correction_type 'multi-scan' _exptl_absorpt_correction_T_min 0.2296 _exptl_absorpt_correction_T_max 0.3283 _exptl_absorpt_process_details ; CrysAlisPro RED, Oxford Diffraction Ltd., Version 1.171.33.66 Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm. ; _exptl_special_details ; ? ; _diffrn_ambient_temperature 140(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type 'Mo-K\a' _diffrn_radiation_source 'Enhance (Mo) X-ray Source' _diffrn_radiation_monochromator 'graphite' _diffrn_measurement_device_type 'Oxford Diffraction Xcalibur 3/Sapphire3 CCD' _diffrn_measurement_method 'Thin slice \w scans' _diffrn_detector_area_resol_mean 16.0050 _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 4046 _diffrn_reflns_av_R_equivalents 0.0000 _diffrn_reflns_av_sigmaI/netI 0.0403 _diffrn_reflns_limit_h_min -11 _diffrn_reflns_limit_h_max 11 _diffrn_reflns_limit_k_min -12 _diffrn_reflns_limit_k_max 13 _diffrn_reflns_limit_l_min 0 _diffrn_reflns_limit_l_max 14 _diffrn_reflns_theta_min 3.23 _diffrn_reflns_theta_max 26.00 _reflns_number_total 4046 _reflns_number_gt 3827 _reflns_threshold_expression I>2sigma(I) _computing_data_collection ; CrysAlisPro, Agilent Technologies, Version 1.171.36.21 (release 14-08-2012 CrysAlis171 .NET) (compiled Sep 14 2012,17:21:16) ; _computing_cell_refinement ; CrysAlisPro, Agilent Technologies, Version 1.171.36.21 (release 14-08-2012 CrysAlis171 .NET) (compiled Sep 14 2012,17:21:16) ; _computing_data_reduction ; CrysAlisPro, Agilent Technologies, Version 1.171.36.21 (release 14-08-2012 CrysAlis171 .NET) (compiled Sep 14 2012,17:21:16) ; _computing_structure_solution 'SHELXS-97 (Sheldrick, 2008)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 2008)' _computing_molecular_graphics 'ORTEP (Johnson, 1976 and Farrugia, 1997)' _computing_publication_material 'SHELXL-97 (Sheldrick, 2008) and WINGX (Farrugia, 1999)' _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^)+(0.0312P)^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_number_reflns 4046 _refine_ls_number_parameters 219 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0265 _refine_ls_R_factor_gt 0.0244 _refine_ls_wR_factor_ref 0.0603 _refine_ls_wR_factor_gt 0.0590 _refine_ls_goodness_of_fit_ref 1.051 _refine_ls_restrained_S_all 1.051 _refine_ls_shift/su_max 0.001 _refine_ls_shift/su_mean 0.000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Au1 Au 0.0000 0.0000 0.0000 0.01896(6) Uani 1 2 d S . . N1 N -0.1360(3) 0.1677(3) -0.2591(2) 0.0181(5) Uani 1 1 d . . . C4 C -0.1914(4) 0.1764(3) -0.3818(3) 0.0229(7) Uani 1 1 d . . . C14 C -0.4134(4) 0.3359(3) -0.1619(3) 0.0249(7) Uani 1 1 d . . . H14A H -0.3999 0.2551 -0.1830 0.030 Uiso 1 1 calc R . . C17 C 0.0383(4) -0.2116(3) -0.1639(3) 0.0268(7) Uani 1 1 d . . . H17A H 0.0504 -0.2562 -0.0760 0.040 Uiso 1 1 calc R . . H17B H 0.1311 -0.1971 -0.1903 0.040 Uiso 1 1 calc R . . H17C H 0.0249 -0.2733 -0.1965 0.040 Uiso 1 1 calc R . . C2 C -0.1073(4) -0.0651(3) -0.2098(3) 0.0219(6) Uani 1 1 d . . . C5 C -0.1418(3) 0.2949(3) -0.2437(3) 0.0204(6) Uani 1 1 d . . . C3 C -0.1320(4) 0.0139(3) -0.3511(3) 0.0248(7) Uani 1 1 d . . . H3A H -0.0330 -0.0213 -0.3839 0.030 Uiso 1 1 calc R . . H3B H -0.2093 -0.0030 -0.3861 0.030 Uiso 1 1 calc R . . C11 C 0.1458(3) 0.2284(3) -0.2960(3) 0.0246(7) Uani 1 1 d . . . H11A H 0.1264 0.1563 -0.3127 0.030 Uiso 1 1 calc R . . C19 C -0.1157(4) 0.2492(4) -0.4869(3) 0.0303(8) Uani 1 1 d . . . H19A H -0.1394 0.3445 -0.4923 0.045 Uiso 1 1 calc R . . H19B H -0.1570 0.2567 -0.5622 0.045 Uiso 1 1 calc R . . H19C H -0.0030 0.1926 -0.4727 0.045 Uiso 1 1 calc R . . C6 C -0.2766(4) 0.3768(3) -0.2039(3) 0.0230(7) Uani 1 1 d . . . C1 C -0.0881(3) 0.0413(3) -0.1683(3) 0.0199(6) Uani 1 1 d . . . C12 C 0.2030(4) 0.3121(4) -0.4088(3) 0.0339(8) Uani 1 1 d . . . H12A H 0.1181 0.3697 -0.4751 0.051 Uiso 1 1 calc R . . H12B H 0.2903 0.2451 -0.4317 0.051 Uiso 1 1 calc R . . H12C H 0.2366 0.3741 -0.3908 0.051 Uiso 1 1 calc R . . C10 C -0.0094(4) 0.3270(3) -0.2665(3) 0.0236(7) Uani 1 1 d . . . C18 C -0.2518(4) -0.0871(4) -0.1574(3) 0.0283(7) Uani 1 1 d . . . H18A H -0.2271 -0.1427 -0.0705 0.043 Uiso 1 1 calc R . . H18B H -0.2803 -0.1379 -0.1947 0.043 Uiso 1 1 calc R . . H18C H -0.3390 0.0055 -0.1740 0.043 Uiso 1 1 calc R . . C13 C 0.2736(4) 0.1473(4) -0.1852(3) 0.0305(8) Uani 1 1 d . . . H13A H 0.2343 0.0978 -0.1144 0.046 Uiso 1 1 calc R . . H13B H 0.3002 0.2152 -0.1706 0.046 Uiso 1 1 calc R . . H13C H 0.3664 0.0780 -0.2013 0.046 Uiso 1 1 calc R . . C16 C -0.5748(4) 0.4614(4) -0.2256(4) 0.0333(8) Uani 1 1 d . . . H16A H -0.5791 0.4877 -0.3124 0.050 Uiso 1 1 calc R . . H16B H -0.5888 0.5433 -0.2089 0.050 Uiso 1 1 calc R . . H16C H -0.6576 0.4319 -0.1955 0.050 Uiso 1 1 calc R . . C15 C -0.4104(4) 0.2848(4) -0.0226(3) 0.0314(8) Uani 1 1 d . . . H15A H -0.3136 0.2000 0.0168 0.047 Uiso 1 1 calc R . . H15B H -0.4990 0.2622 0.0018 0.047 Uiso 1 1 calc R . . H15C H -0.4167 0.3604 0.0007 0.047 Uiso 1 1 calc R . . C20 C -0.3713(4) 0.2612(4) -0.4103(3) 0.0290(7) Uani 1 1 d . . . H20A H -0.4011 0.3584 -0.4183 0.043 Uiso 1 1 calc R . . H20B H -0.4202 0.2149 -0.3450 0.043 Uiso 1 1 calc R . . H20C H -0.4058 0.2635 -0.4856 0.043 Uiso 1 1 calc R . . C7 C -0.2790(4) 0.4990(4) -0.1946(3) 0.0299(8) Uani 1 1 d . . . H7A H -0.3681 0.5575 -0.1707 0.036 Uiso 1 1 calc R . . C9 C -0.0185(4) 0.4480(4) -0.2536(3) 0.0313(8) Uani 1 1 d . . . H9A H 0.0676 0.4713 -0.2679 0.038 Uiso 1 1 calc R . . C8 C -0.1526(4) 0.5356(4) -0.2199(4) 0.0380(9) Uani 1 1 d . . . H8A H -0.1577 0.6187 -0.2143 0.046 Uiso 1 1 calc R . . Br1 Br 0.5000 0.0000 0.5000 0.02624(11) Uani 1 2 d S . . Br2 Br 0.36616(4) -0.12178(4) 0.66834(3) 0.03537(10) Uani 1 1 d . . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Au1 0.01879(9) 0.01778(9) 0.01935(10) -0.00652(7) -0.00110(6) -0.00740(6) N1 0.0154(12) 0.0184(12) 0.0201(13) -0.0073(11) -0.0009(10) -0.0069(10) C4 0.0259(16) 0.0246(16) 0.0176(16) -0.0099(13) -0.0024(13) -0.0083(13) C14 0.0206(16) 0.0254(16) 0.0284(18) -0.0132(14) 0.0030(13) -0.0076(13) C17 0.0275(17) 0.0213(16) 0.0297(19) -0.0101(14) -0.0005(14) -0.0084(13) C2 0.0227(15) 0.0214(15) 0.0252(17) -0.0123(13) 0.0019(13) -0.0099(12) C5 0.0181(14) 0.0169(14) 0.0223(16) -0.0072(13) -0.0024(12) -0.0040(11) C3 0.0254(16) 0.0252(16) 0.0265(18) -0.0148(14) -0.0011(13) -0.0085(13) C11 0.0195(15) 0.0224(15) 0.0316(19) -0.0107(14) 0.0044(14) -0.0089(12) C19 0.0329(18) 0.0301(18) 0.0241(18) -0.0097(15) 0.0002(15) -0.0108(14) C6 0.0223(15) 0.0213(15) 0.0218(17) -0.0074(13) -0.0010(13) -0.0070(12) C1 0.0138(14) 0.0231(15) 0.0232(17) -0.0107(13) 0.0040(12) -0.0072(11) C12 0.0298(18) 0.0317(19) 0.041(2) -0.0152(17) 0.0104(16) -0.0138(15) C10 0.0226(15) 0.0216(15) 0.0240(17) -0.0076(13) -0.0006(13) -0.0083(12) C18 0.0258(17) 0.0293(17) 0.037(2) -0.0163(16) 0.0046(14) -0.0155(14) C13 0.0253(17) 0.0275(17) 0.037(2) -0.0126(16) 0.0010(15) -0.0097(13) C16 0.0244(17) 0.0302(18) 0.043(2) -0.0156(17) -0.0026(16) -0.0086(14) C15 0.0289(18) 0.0357(19) 0.031(2) -0.0153(16) 0.0068(15) -0.0140(15) C20 0.0254(17) 0.0314(18) 0.0274(18) -0.0143(15) -0.0029(14) -0.0066(14) C7 0.0275(17) 0.0259(17) 0.040(2) -0.0197(16) 0.0072(15) -0.0093(14) C9 0.0249(17) 0.0317(18) 0.043(2) -0.0176(17) 0.0055(15) -0.0147(14) C8 0.0353(19) 0.0311(19) 0.063(3) -0.0292(19) 0.0111(18) -0.0188(16) Br1 0.0245(2) 0.0282(2) 0.0283(3) -0.0147(2) 0.00175(19) -0.00998(18) Br2 0.0396(2) 0.0349(2) 0.0346(2) -0.01591(17) 0.01025(17) -0.01752(16) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Au1 C1 2.024(3) 2 ? Au1 C1 2.024(3) . ? N1 C1 1.299(4) . ? N1 C5 1.470(4) . ? N1 C4 1.538(4) . ? C4 C19 1.520(5) . ? C4 C20 1.527(4) . ? C4 C3 1.538(4) . ? C14 C6 1.524(4) . ? C14 C15 1.533(5) . ? C14 C16 1.534(4) . ? C14 H14A 0.9800 . ? C17 C2 1.531(4) . ? C17 H17A 0.9600 . ? C17 H17B 0.9600 . ? C17 H17C 0.9600 . ? C2 C1 1.521(4) . ? C2 C18 1.527(4) . ? C2 C3 1.547(4) . ? C5 C6 1.399(4) . ? C5 C10 1.408(4) . ? C3 H3A 0.9700 . ? C3 H3B 0.9700 . ? C11 C12 1.521(5) . ? C11 C10 1.533(4) . ? C11 C13 1.532(4) . ? C11 H11A 0.9800 . ? C19 H19A 0.9600 . ? C19 H19B 0.9600 . ? C19 H19C 0.9600 . ? C6 C7 1.392(4) . ? C12 H12A 0.9600 . ? C12 H12B 0.9600 . ? C12 H12C 0.9600 . ? C10 C9 1.377(4) . ? C18 H18A 0.9600 . ? C18 H18B 0.9600 . ? C18 H18C 0.9600 . ? C13 H13A 0.9600 . ? C13 H13B 0.9600 . ? C13 H13C 0.9600 . ? C16 H16A 0.9600 . ? C16 H16B 0.9600 . ? C16 H16C 0.9600 . ? C15 H15A 0.9600 . ? C15 H15B 0.9600 . ? C15 H15C 0.9600 . ? C20 H20A 0.9600 . ? C20 H20B 0.9600 . ? C20 H20C 0.9600 . ? C7 C8 1.384(5) . ? C7 H7A 0.9300 . ? C9 C8 1.384(5) . ? C9 H9A 0.9300 . ? C8 H8A 0.9300 . ? Br1 Br2 2.5350(4) . ? Br1 Br2 2.5350(4) 2_656 ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag C1 Au1 C1 180.00(7) 2 . ? C1 N1 C5 121.9(2) . . ? C1 N1 C4 115.6(2) . . ? C5 N1 C4 122.4(2) . . ? C19 C4 C20 108.9(3) . . ? C19 C4 N1 112.0(2) . . ? C20 C4 N1 109.7(2) . . ? C19 C4 C3 112.4(3) . . ? C20 C4 C3 113.9(3) . . ? N1 C4 C3 99.7(2) . . ? C6 C14 C15 110.6(3) . . ? C6 C14 C16 112.2(3) . . ? C15 C14 C16 109.9(3) . . ? C6 C14 H14A 108.0 . . ? C15 C14 H14A 108.0 . . ? C16 C14 H14A 108.0 . . ? C2 C17 H17A 109.5 . . ? C2 C17 H17B 109.5 . . ? H17A C17 H17B 109.5 . . ? C2 C17 H17C 109.5 . . ? H17A C17 H17C 109.5 . . ? H17B C17 H17C 109.5 . . ? C1 C2 C18 107.3(2) . . ? C1 C2 C17 111.9(2) . . ? C18 C2 C17 109.2(3) . . ? C1 C2 C3 102.9(2) . . ? C18 C2 C3 113.2(3) . . ? C17 C2 C3 112.1(3) . . ? C6 C5 C10 122.7(3) . . ? C6 C5 N1 118.8(3) . . ? C10 C5 N1 118.5(3) . . ? C4 C3 C2 107.0(2) . . ? C4 C3 H3A 110.3 . . ? C2 C3 H3A 110.3 . . ? C4 C3 H3B 110.3 . . ? C2 C3 H3B 110.3 . . ? H3A C3 H3B 108.6 . . ? C12 C11 C10 112.1(3) . . ? C12 C11 C13 110.6(3) . . ? C10 C11 C13 110.2(3) . . ? C12 C11 H11A 107.9 . . ? C10 C11 H11A 107.9 . . ? C13 C11 H11A 107.9 . . ? C4 C19 H19A 109.5 . . ? C4 C19 H19B 109.5 . . ? H19A C19 H19B 109.5 . . ? C4 C19 H19C 109.5 . . ? H19A C19 H19C 109.5 . . ? H19B C19 H19C 109.5 . . ? C7 C6 C5 116.8(3) . . ? C7 C6 C14 118.3(3) . . ? C5 C6 C14 124.8(3) . . ? N1 C1 C2 109.8(3) . . ? N1 C1 Au1 123.1(2) . . ? C2 C1 Au1 127.1(2) . . ? C11 C12 H12A 109.5 . . ? C11 C12 H12B 109.5 . . ? H12A C12 H12B 109.5 . . ? C11 C12 H12C 109.5 . . ? H12A C12 H12C 109.5 . . ? H12B C12 H12C 109.5 . . ? C9 C10 C5 117.6(3) . . ? C9 C10 C11 119.3(3) . . ? C5 C10 C11 123.0(3) . . ? C2 C18 H18A 109.5 . . ? C2 C18 H18B 109.5 . . ? H18A C18 H18B 109.5 . . ? C2 C18 H18C 109.5 . . ? H18A C18 H18C 109.5 . . ? H18B C18 H18C 109.5 . . ? C11 C13 H13A 109.5 . . ? C11 C13 H13B 109.5 . . ? H13A C13 H13B 109.5 . . ? C11 C13 H13C 109.5 . . ? H13A C13 H13C 109.5 . . ? H13B C13 H13C 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 . . ? 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 . . ? C4 C20 H20A 109.5 . . ? C4 C20 H20B 109.5 . . ? H20A C20 H20B 109.5 . . ? C4 C20 H20C 109.5 . . ? H20A C20 H20C 109.5 . . ? H20B C20 H20C 109.5 . . ? C8 C7 C6 121.8(3) . . ? C8 C7 H7A 119.1 . . ? C6 C7 H7A 119.1 . . ? C10 C9 C8 121.5(3) . . ? C10 C9 H9A 119.2 . . ? C8 C9 H9A 119.2 . . ? C9 C8 C7 119.6(3) . . ? C9 C8 H8A 120.2 . . ? C7 C8 H8A 120.2 . . ? Br2 Br1 Br2 180.000(1) . 2_656 ? 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 C1 N1 C4 C19 -130.8(3) . . . . ? C5 N1 C4 C19 51.4(3) . . . . ? C1 N1 C4 C20 108.2(3) . . . . ? C5 N1 C4 C20 -69.7(3) . . . . ? C1 N1 C4 C3 -11.6(3) . . . . ? C5 N1 C4 C3 170.5(2) . . . . ? C1 N1 C5 C6 -85.6(3) . . . . ? C4 N1 C5 C6 92.1(3) . . . . ? C1 N1 C5 C10 92.7(4) . . . . ? C4 N1 C5 C10 -89.6(3) . . . . ? C19 C4 C3 C2 139.0(3) . . . . ? C20 C4 C3 C2 -96.6(3) . . . . ? N1 C4 C3 C2 20.2(3) . . . . ? C1 C2 C3 C4 -22.1(3) . . . . ? C18 C2 C3 C4 93.3(3) . . . . ? C17 C2 C3 C4 -142.6(3) . . . . ? C10 C5 C6 C7 3.9(5) . . . . ? N1 C5 C6 C7 -177.9(3) . . . . ? C10 C5 C6 C14 -171.6(3) . . . . ? N1 C5 C6 C14 6.6(5) . . . . ? C15 C14 C6 C7 -68.3(4) . . . . ? C16 C14 C6 C7 54.7(4) . . . . ? C15 C14 C6 C5 107.1(3) . . . . ? C16 C14 C6 C5 -129.8(3) . . . . ? C5 N1 C1 C2 175.6(2) . . . . ? C4 N1 C1 C2 -2.3(3) . . . . ? C5 N1 C1 Au1 -5.1(4) . . . . ? C4 N1 C1 Au1 177.03(19) . . . . ? C18 C2 C1 N1 -104.4(3) . . . . ? C17 C2 C1 N1 135.8(3) . . . . ? C3 C2 C1 N1 15.2(3) . . . . ? C18 C2 C1 Au1 76.3(3) . . . . ? C17 C2 C1 Au1 -43.5(4) . . . . ? C3 C2 C1 Au1 -164.1(2) . . . . ? C1 Au1 C1 N1 -139.0(3) 2 . . . ? C1 Au1 C1 C2 40.2(2) 2 . . . ? C6 C5 C10 C9 -2.9(5) . . . . ? N1 C5 C10 C9 178.9(3) . . . . ? C6 C5 C10 C11 172.8(3) . . . . ? N1 C5 C10 C11 -5.4(5) . . . . ? C12 C11 C10 C9 -53.7(4) . . . . ? C13 C11 C10 C9 69.9(4) . . . . ? C12 C11 C10 C5 130.6(3) . . . . ? C13 C11 C10 C5 -105.7(4) . . . . ? C5 C6 C7 C8 -1.9(5) . . . . ? C14 C6 C7 C8 173.9(3) . . . . ? C5 C10 C9 C8 -0.2(5) . . . . ? C11 C10 C9 C8 -176.1(3) . . . . ? C10 C9 C8 C7 2.1(6) . . . . ? C6 C7 C8 C9 -1.0(6) . . . . ? _diffrn_measured_fraction_theta_max 0.997 _diffrn_reflns_theta_full 26.00 _diffrn_measured_fraction_theta_full 0.997 _refine_diff_density_max 1.854 _refine_diff_density_min -0.704 _refine_diff_density_rms 0.106 data_23b_[(Me2CAAC)2Au]AuBr4 _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'C40 H62 Au N2, Au Br4' _chemical_formula_sum 'C40 H62 Au2 Br4 N2' _chemical_formula_weight 1284.49 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' 'Br' 'Br' -0.2901 2.4595 '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' _space_group_crystal_system monoclinic _space_group_IT_number 14 _space_group_name_H-M_alt 'P 21/c' _space_group_name_Hall '-P 2ybc' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y-1/2, z-1/2' _cell_length_a 9.2352(3) _cell_length_b 16.3289(3) _cell_length_c 14.9569(4) _cell_angle_alpha 90.00 _cell_angle_beta 104.577(3) _cell_angle_gamma 90.00 _cell_volume 2182.91(10) _cell_formula_units_Z 2 _cell_measurement_temperature 140(2) _cell_measurement_reflns_used 8032 _cell_measurement_theta_min 2.9586 _cell_measurement_theta_max 32.6302 _exptl_crystal_description 'prism' _exptl_crystal_colour 'red' _exptl_crystal_size_max 0.39 _exptl_crystal_size_mid 0.32 _exptl_crystal_size_min 0.16 _exptl_crystal_density_meas 'not measured' _exptl_crystal_density_diffrn 1.954 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1228 _exptl_absorpt_coefficient_mu 10.402 _exptl_absorpt_correction_type 'multi-scan' _exptl_absorpt_correction_T_min 0.1065 _exptl_absorpt_correction_T_max 0.2869 _exptl_absorpt_process_details ; CrysAlisPro RED, Oxford Diffraction Ltd., Version 1.171.33.66 Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm. ; _exptl_special_details ; ? ; _diffrn_ambient_temperature 140(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type 'Mo-K\a' _diffrn_radiation_source 'Enhance (Mo) X-ray Source' _diffrn_radiation_monochromator 'graphite' _diffrn_measurement_device_type 'Oxford Diffraction Xcalibur 3/Sapphire3 CCD' _diffrn_measurement_method 'Thin slice \w scans' _diffrn_detector_area_resol_mean 16.0050 _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 38291 _diffrn_reflns_av_R_equivalents 0.0667 _diffrn_reflns_av_sigmaI/netI 0.0372 _diffrn_reflns_limit_h_min -11 _diffrn_reflns_limit_h_max 11 _diffrn_reflns_limit_k_min -20 _diffrn_reflns_limit_k_max 20 _diffrn_reflns_limit_l_min -18 _diffrn_reflns_limit_l_max 18 _diffrn_reflns_theta_min 3.08 _diffrn_reflns_theta_max 26.00 _reflns_number_total 4286 _reflns_number_gt 3079 _reflns_threshold_expression I>2sigma(I) _computing_data_collection ; CrysAlisPro, Agilent Technologies, Version 1.171.36.21 (release 14-08-2012 CrysAlis171 .NET) (compiled Sep 14 2012,17:21:16) ; _computing_cell_refinement ; CrysAlisPro, Agilent Technologies, Version 1.171.36.21 (release 14-08-2012 CrysAlis171 .NET) (compiled Sep 14 2012,17:21:16) ; _computing_data_reduction ; CrysAlisPro, Agilent Technologies, Version 1.171.36.21 (release 14-08-2012 CrysAlis171 .NET) (compiled Sep 14 2012,17:21:16) ; _computing_structure_solution 'SHELXS-97 (Sheldrick, 2008)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 2008)' _computing_molecular_graphics 'ORTEP (Johnson, 1976 and Farrugia, 1997)' _computing_publication_material 'SHELXL-97 (Sheldrick, 2008) and WINGX (Farrugia, 1999)' _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^)+(0.0534P)^2^+15.7718P] 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 4286 _refine_ls_number_parameters 257 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0611 _refine_ls_R_factor_gt 0.0415 _refine_ls_wR_factor_ref 0.1276 _refine_ls_wR_factor_gt 0.1155 _refine_ls_goodness_of_fit_ref 1.081 _refine_ls_restrained_S_all 1.081 _refine_ls_shift/su_max 0.001 _refine_ls_shift/su_mean 0.000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Au1 Au 0.5000 0.0000 1.0000 0.01559(13) Uani 1 2 d S . . Au2 Au 0.0000 0.0000 0.5000 0.04046(17) Uani 1 2 d S . . Br2 Br 0.05624(18) -0.06402(7) 0.65004(8) 0.0696(4) Uani 1 1 d . . . Br1 Br -0.24674(18) 0.02286(9) 0.51341(10) 0.0754(4) Uani 1 1 d . . . N1 N 0.5516(7) 0.0811(4) 0.8347(4) 0.0190(13) Uani 1 1 d . A . C2 C 0.6131(9) -0.0549(5) 0.8239(5) 0.0250(17) Uani 1 1 d . . . C6 C 0.6115(9) 0.2031(5) 0.9331(5) 0.0233(16) Uani 1 1 d . A . C4 C 0.5989(9) 0.0785(5) 0.7440(5) 0.0251(17) Uani 1 1 d . . . C1 C 0.5561(8) 0.0111(4) 0.8782(5) 0.0178(15) Uani 1 1 d . A . C5 C 0.5044(8) 0.1567(4) 0.8718(5) 0.0169(15) Uani 1 1 d . . . C10 C 0.3526(8) 0.1789(5) 0.8445(5) 0.0238(17) Uani 1 1 d . A . C12 C 0.1438(9) 0.0861(5) 0.8514(6) 0.0309(19) Uani 1 1 d . A . H12A H 0.2107 0.0551 0.8989 0.046 Uiso 1 1 calc R . . H12B H 0.0681 0.0504 0.8159 0.046 Uiso 1 1 calc R . . H12C H 0.0974 0.1284 0.8791 0.046 Uiso 1 1 calc R . . C15 C 0.8014(9) 0.1550(5) 1.0768(6) 0.0326(19) Uani 1 1 d . A . H15A H 0.7329 0.1129 1.0843 0.049 Uiso 1 1 calc R . . H15B H 0.7858 0.2029 1.1104 0.049 Uiso 1 1 calc R . . H15C H 0.9022 0.1360 1.1000 0.049 Uiso 1 1 calc R . . C9 C 0.3133(10) 0.2532(5) 0.8773(6) 0.0313(19) Uani 1 1 d . . . H9A H 0.2140 0.2702 0.8600 0.038 Uiso 1 1 calc R A . C8 C 0.4192(10) 0.3029(5) 0.9355(6) 0.034(2) Uani 1 1 d . A . H8A H 0.3919 0.3534 0.9550 0.040 Uiso 1 1 calc R . . C11 C 0.2303(8) 0.1242(5) 0.7889(6) 0.0266(18) Uani 1 1 d . . . H11A H 0.2782 0.0799 0.7627 0.032 Uiso 1 1 calc R A . C7 C 0.5647(9) 0.2761(5) 0.9637(5) 0.0267(17) Uani 1 1 d . . . H7A H 0.6342 0.3081 1.0047 0.032 Uiso 1 1 calc R A . C14 C 0.7743(9) 0.1763(5) 0.9735(6) 0.0279(18) Uani 1 1 d . . . H14A H 0.7922 0.1269 0.9407 0.033 Uiso 1 1 calc R A . C16 C 0.8864(10) 0.2411(6) 0.9617(6) 0.035(2) Uani 1 1 d . A . H16A H 0.8657 0.2572 0.8980 0.053 Uiso 1 1 calc R . . H16B H 0.9859 0.2191 0.9807 0.053 Uiso 1 1 calc R . . H16C H 0.8785 0.2880 0.9990 0.053 Uiso 1 1 calc R . . C13 C 0.1261(10) 0.1701(6) 0.7086(6) 0.037(2) Uani 1 1 d . A . H13A H 0.1842 0.1950 0.6710 0.055 Uiso 1 1 calc R . . H13B H 0.0729 0.2118 0.7326 0.055 Uiso 1 1 calc R . . H13C H 0.0560 0.1324 0.6719 0.055 Uiso 1 1 calc R . . C19 C 0.4762(11) 0.1106(9) 0.6652(6) 0.062(4) Uani 1 1 d . A . H19A H 0.4558 0.1667 0.6768 0.094 Uiso 1 1 calc R . . H19B H 0.3874 0.0785 0.6598 0.094 Uiso 1 1 calc R . . H19C H 0.5075 0.1071 0.6088 0.094 Uiso 1 1 calc R . . C20 C 0.7336(10) 0.1307(7) 0.7500(6) 0.043(3) Uani 1 1 d . A . H20A H 0.7073 0.1873 0.7541 0.065 Uiso 1 1 calc R . . H20B H 0.7698 0.1227 0.6959 0.065 Uiso 1 1 calc R . . H20C H 0.8102 0.1159 0.8039 0.065 Uiso 1 1 calc R . . C17 C 0.510(4) -0.129(2) 0.8122(16) 0.030(6) Uani 0.62 1 d P A 1 H17A H 0.4106 -0.1130 0.7807 0.045 Uiso 0.62 1 calc PR A 1 H17B H 0.5105 -0.1508 0.8719 0.045 Uiso 0.62 1 calc PR A 1 H17C H 0.5453 -0.1701 0.7767 0.045 Uiso 0.62 1 calc PR A 1 C18 C 0.767(2) -0.0758(11) 0.8719(14) 0.033(4) Uani 0.62 1 d P A 1 H18A H 0.8265 -0.0269 0.8825 0.049 Uiso 0.62 1 calc PR A 1 H18B H 0.8069 -0.1131 0.8348 0.049 Uiso 0.62 1 calc PR A 1 H18C H 0.7679 -0.1011 0.9301 0.049 Uiso 0.62 1 calc PR A 1 C3 C 0.5978(18) -0.0144(8) 0.7280(10) 0.026(3) Uani 0.65 1 d P A 1 H3A H 0.6806 -0.0302 0.7026 0.031 Uiso 0.65 1 calc PR A 1 H3B H 0.5051 -0.0310 0.6852 0.031 Uiso 0.65 1 calc PR A 1 C3' C 0.683(3) -0.0110(14) 0.7562(19) 0.026(6) Uani 0.35 1 d P A 2 H3'A H 0.6639 -0.0401 0.6979 0.031 Uiso 0.35 1 calc PR A 2 H3'B H 0.7901 -0.0051 0.7808 0.031 Uiso 0.35 1 calc PR A 2 C18' C 0.741(4) -0.109(2) 0.892(2) 0.034(7) Uani 0.38 1 d P A 2 H18D H 0.8170 -0.0730 0.9267 0.051 Uiso 0.38 1 calc PR A 2 H18E H 0.7839 -0.1457 0.8561 0.051 Uiso 0.38 1 calc PR A 2 H18F H 0.6971 -0.1391 0.9334 0.051 Uiso 0.38 1 calc PR A 2 C17' C 0.485(6) -0.116(3) 0.779(3) 0.036(10) Uani 0.38 1 d P A 2 H17D H 0.4088 -0.0871 0.7350 0.054 Uiso 0.38 1 calc PR A 2 H17E H 0.4438 -0.1386 0.8264 0.054 Uiso 0.38 1 calc PR A 2 H17F H 0.5251 -0.1588 0.7488 0.054 Uiso 0.38 1 calc PR A 2 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 0.0227(2) 0.0134(2) 0.0113(2) 0.00229(14) 0.00562(15) 0.00372(16) Au2 0.0807(4) 0.0182(3) 0.0241(3) -0.00570(18) 0.0161(3) -0.0005(2) Br2 0.1348(12) 0.0399(6) 0.0359(6) 0.0007(5) 0.0249(7) 0.0116(7) Br1 0.1035(11) 0.0585(8) 0.0702(9) -0.0108(7) 0.0332(8) -0.0009(7) N1 0.023(3) 0.020(3) 0.015(3) -0.001(2) 0.005(2) -0.003(3) C2 0.039(5) 0.023(4) 0.018(4) -0.001(3) 0.016(3) 0.002(3) C6 0.032(4) 0.020(4) 0.017(4) 0.003(3) 0.006(3) 0.001(3) C4 0.043(5) 0.022(4) 0.014(4) 0.000(3) 0.015(3) -0.004(3) C1 0.017(3) 0.020(4) 0.013(4) -0.001(3) -0.002(3) 0.001(3) C5 0.025(4) 0.014(4) 0.012(3) 0.002(3) 0.005(3) 0.000(3) C10 0.029(4) 0.022(4) 0.020(4) 0.003(3) 0.006(3) 0.001(3) C12 0.026(4) 0.032(5) 0.034(5) -0.003(4) 0.008(4) 0.005(4) C15 0.029(4) 0.034(5) 0.032(5) -0.003(4) 0.003(4) 0.001(4) C9 0.035(5) 0.024(4) 0.031(5) 0.003(4) 0.001(4) 0.009(4) C8 0.051(5) 0.019(4) 0.028(5) -0.005(3) 0.005(4) 0.008(4) C11 0.021(4) 0.022(4) 0.035(5) 0.002(3) 0.004(3) 0.005(3) C7 0.035(4) 0.020(4) 0.022(4) -0.010(3) 0.001(3) -0.004(3) C14 0.028(4) 0.023(4) 0.030(5) -0.004(3) 0.001(3) 0.000(3) C16 0.034(5) 0.037(5) 0.036(5) -0.007(4) 0.010(4) -0.010(4) C13 0.037(5) 0.036(5) 0.028(5) 0.008(4) -0.009(4) 0.002(4) C19 0.043(6) 0.128(11) 0.015(5) 0.010(6) 0.005(4) -0.013(6) C20 0.040(5) 0.068(7) 0.026(5) -0.008(4) 0.018(4) -0.011(5) C17 0.049(15) 0.023(10) 0.025(14) -0.005(10) 0.022(13) 0.008(9) C18 0.044(10) 0.029(11) 0.029(10) 0.003(8) 0.017(8) 0.021(9) C3 0.030(8) 0.025(8) 0.027(8) -0.002(6) 0.014(6) -0.003(7) C3' 0.030(14) 0.014(12) 0.037(16) -0.009(10) 0.015(12) -0.003(12) C18' 0.049(18) 0.032(19) 0.023(15) 0.009(13) 0.012(12) 0.023(15) C17' 0.04(2) 0.03(2) 0.03(3) -0.015(18) 0.01(2) -0.009(15) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Au1 C1 2.023(7) . ? Au1 C1 2.023(7) 3_657 ? Au2 Br1 2.3668(15) 3_556 ? Au2 Br1 2.3669(15) . ? Au2 Br2 2.4108(11) 3_556 ? Au2 Br2 2.4108(11) . ? N1 C1 1.311(9) . ? N1 C5 1.464(9) . ? N1 C4 1.528(9) . ? C2 C18 1.46(2) . ? C2 C3' 1.51(3) . ? C2 C1 1.520(10) . ? C2 C17 1.52(4) . ? C2 C3 1.554(15) . ? C2 C17' 1.56(6) . ? C2 C18' 1.61(3) . ? C6 C7 1.383(10) . ? C6 C5 1.391(10) . ? C6 C14 1.536(11) . ? C4 C20 1.492(12) . ? C4 C19 1.508(12) . ? C4 C3 1.535(15) . ? C4 C3' 1.64(2) . ? C5 C10 1.406(10) . ? C10 C9 1.391(11) . ? C10 C11 1.514(11) . ? C12 C11 1.509(11) . ? C12 H12A 0.9600 . ? C12 H12B 0.9600 . ? C12 H12C 0.9600 . ? C15 C14 1.542(11) . ? C15 H15A 0.9600 . ? C15 H15B 0.9600 . ? C15 H15C 0.9600 . ? C9 C8 1.395(12) . ? C9 H9A 0.9300 . ? C8 C7 1.375(12) . ? C8 H8A 0.9300 . ? C11 C13 1.533(11) . ? C11 H11A 0.9800 . ? C7 H7A 0.9300 . ? C14 C16 1.521(11) . ? C14 H14A 0.9800 . ? C16 H16A 0.9600 . ? C16 H16B 0.9600 . ? C16 H16C 0.9600 . ? C13 H13A 0.9600 . ? C13 H13B 0.9600 . ? C13 H13C 0.9600 . ? C19 H19A 0.9600 . ? C19 H19B 0.9600 . ? C19 H19C 0.9600 . ? C20 H20A 0.9600 . ? C20 H20B 0.9600 . ? C20 H20C 0.9600 . ? C17 H17A 0.9600 . ? C17 H17B 0.9600 . ? C17 H17C 0.9600 . ? C18 H18A 0.9600 . ? C18 H18B 0.9600 . ? C18 H18C 0.9600 . ? C3 H3A 0.9700 . ? C3 H3B 0.9700 . ? C3' H3'A 0.9700 . ? C3' H3'B 0.9700 . ? C18' H18D 0.9600 . ? C18' H18E 0.9600 . ? C18' H18F 0.9600 . ? C17' H17D 0.9600 . ? C17' H17E 0.9600 . ? C17' H17F 0.9600 . ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag C1 Au1 C1 180.000(2) . 3_657 ? Br1 Au2 Br1 180.0 3_556 . ? Br1 Au2 Br2 88.62(5) 3_556 3_556 ? Br1 Au2 Br2 91.38(5) . 3_556 ? Br1 Au2 Br2 91.38(5) 3_556 . ? Br1 Au2 Br2 88.62(5) . . ? Br2 Au2 Br2 180.0 3_556 . ? C1 N1 C5 121.5(6) . . ? C1 N1 C4 115.8(6) . . ? C5 N1 C4 122.6(6) . . ? C18 C2 C3' 85.1(14) . . ? C18 C2 C1 109.1(10) . . ? C3' C2 C1 106.6(10) . . ? C18 C2 C17 111.8(13) . . ? C3' C2 C17 131.2(15) . . ? C1 C2 C17 109.6(13) . . ? C18 C2 C3 113.9(10) . . ? C3' C2 C3 30.0(10) . . ? C1 C2 C3 103.2(7) . . ? C17 C2 C3 108.9(11) . . ? C18 C2 C17' 127(2) . . ? C3' C2 C17' 115(2) . . ? C1 C2 C17' 111(2) . . ? C17 C2 C17' 20.0(15) . . ? C3 C2 C17' 89.5(16) . . ? C18 C2 C18' 25.2(12) . . ? C3' C2 C18' 108.3(17) . . ? C1 C2 C18' 110.2(13) . . ? C17 C2 C18' 88.5(16) . . ? C3 C2 C18' 134.2(13) . . ? C17' C2 C18' 106(2) . . ? C7 C6 C5 117.2(7) . . ? C7 C6 C14 118.2(7) . . ? C5 C6 C14 124.5(7) . . ? C20 C4 C19 107.4(8) . . ? C20 C4 N1 110.6(6) . . ? C19 C4 N1 111.0(7) . . ? C20 C4 C3 123.1(9) . . ? C19 C4 C3 104.3(9) . . ? N1 C4 C3 100.0(7) . . ? C20 C4 C3' 98.0(12) . . ? C19 C4 C3' 129.6(13) . . ? N1 C4 C3' 99.1(10) . . ? C3 C4 C3' 28.7(9) . . ? N1 C1 C2 109.0(6) . . ? N1 C1 Au1 122.8(5) . . ? C2 C1 Au1 128.2(5) . . ? C6 C5 C10 122.9(7) . . ? C6 C5 N1 118.6(6) . . ? C10 C5 N1 118.5(6) . . ? C9 C10 C5 116.9(7) . . ? C9 C10 C11 118.9(7) . . ? C5 C10 C11 124.0(7) . . ? C11 C12 H12A 109.5 . . ? C11 C12 H12B 109.5 . . ? H12A C12 H12B 109.5 . . ? C11 C12 H12C 109.5 . . ? H12A C12 H12C 109.5 . . ? H12B C12 H12C 109.5 . . ? 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 . . ? C10 C9 C8 121.6(8) . . ? C10 C9 H9A 119.2 . . ? C8 C9 H9A 119.2 . . ? C7 C8 C9 118.9(7) . . ? C7 C8 H8A 120.5 . . ? C9 C8 H8A 120.5 . . ? C12 C11 C10 110.0(7) . . ? C12 C11 C13 111.2(7) . . ? C10 C11 C13 112.1(7) . . ? C12 C11 H11A 107.8 . . ? C10 C11 H11A 107.8 . . ? C13 C11 H11A 107.8 . . ? C8 C7 C6 122.4(7) . . ? C8 C7 H7A 118.8 . . ? C6 C7 H7A 118.8 . . ? C16 C14 C6 112.6(7) . . ? C16 C14 C15 109.2(7) . . ? C6 C14 C15 110.7(6) . . ? C16 C14 H14A 108.1 . . ? C6 C14 H14A 108.1 . . ? C15 C14 H14A 108.1 . . ? 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 . . ? C11 C13 H13A 109.5 . . ? C11 C13 H13B 109.5 . . ? H13A C13 H13B 109.5 . . ? C11 C13 H13C 109.5 . . ? H13A C13 H13C 109.5 . . ? H13B C13 H13C 109.5 . . ? C4 C19 H19A 109.5 . . ? C4 C19 H19B 109.5 . . ? H19A C19 H19B 109.5 . . ? C4 C19 H19C 109.5 . . ? H19A C19 H19C 109.5 . . ? H19B C19 H19C 109.5 . . ? C4 C20 H20A 109.5 . . ? C4 C20 H20B 109.5 . . ? H20A C20 H20B 109.5 . . ? C4 C20 H20C 109.5 . . ? H20A C20 H20C 109.5 . . ? H20B C20 H20C 109.5 . . ? C2 C17 H17A 109.5 . . ? C2 C17 H17B 109.5 . . ? C2 C17 H17C 109.5 . . ? C2 C18 H18A 109.5 . . ? C2 C18 H18B 109.5 . . ? C2 C18 H18C 109.5 . . ? C4 C3 C2 106.3(9) . . ? C4 C3 H3A 110.5 . . ? C2 C3 H3A 110.5 . . ? C4 C3 H3B 110.5 . . ? C2 C3 H3B 110.5 . . ? H3A C3 H3B 108.7 . . ? C2 C3' C4 103.1(14) . . ? C2 C3' H3'A 111.1 . . ? C4 C3' H3'A 111.1 . . ? C2 C3' H3'B 111.1 . . ? C4 C3' H3'B 111.1 . . ? H3'A C3' H3'B 109.1 . . ? C2 C18' H18D 109.5 . . ? C2 C18' H18E 109.5 . . ? H18D C18' H18E 109.5 . . ? C2 C18' H18F 109.5 . . ? H18D C18' H18F 109.5 . . ? H18E C18' H18F 109.5 . . ? C2 C17' H17D 109.5 . . ? C2 C17' H17E 109.5 . . ? H17D C17' H17E 109.5 . . ? C2 C17' H17F 109.5 . . ? H17D C17' H17F 109.5 . . ? H17E C17' H17F 109.5 . . ? 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 C1 N1 C4 C20 -117.8(8) . . . . ? C5 N1 C4 C20 61.9(9) . . . . ? C1 N1 C4 C19 123.1(8) . . . . ? C5 N1 C4 C19 -57.2(10) . . . . ? C1 N1 C4 C3 13.4(10) . . . . ? C5 N1 C4 C3 -166.8(8) . . . . ? C1 N1 C4 C3' -15.7(13) . . . . ? C5 N1 C4 C3' 164.0(12) . . . . ? C5 N1 C1 C2 -178.5(6) . . . . ? C4 N1 C1 C2 1.3(9) . . . . ? C5 N1 C1 Au1 -0.2(9) . . . . ? C4 N1 C1 Au1 179.5(5) . . . . ? C18 C2 C1 N1 106.1(10) . . . . ? C3' C2 C1 N1 15.6(15) . . . . ? C17 C2 C1 N1 -131.2(10) . . . . ? C3 C2 C1 N1 -15.3(10) . . . . ? C17' C2 C1 N1 -109.9(16) . . . . ? C18' C2 C1 N1 132.9(14) . . . . ? C18 C2 C1 Au1 -72.1(11) . . . . ? C3' C2 C1 Au1 -162.6(13) . . . . ? C17 C2 C1 Au1 50.6(12) . . . . ? C3 C2 C1 Au1 166.5(7) . . . . ? C17' C2 C1 Au1 71.9(16) . . . . ? C18' C2 C1 Au1 -45.2(15) . . . . ? C1 Au1 C1 N1 136(100) 3_657 . . . ? C1 Au1 C1 C2 -46(100) 3_657 . . . ? C7 C6 C5 C10 -3.4(11) . . . . ? C14 C6 C5 C10 172.6(7) . . . . ? C7 C6 C5 N1 177.1(6) . . . . ? C14 C6 C5 N1 -6.8(10) . . . . ? C1 N1 C5 C6 87.6(8) . . . . ? C4 N1 C5 C6 -92.2(8) . . . . ? C1 N1 C5 C10 -91.9(8) . . . . ? C4 N1 C5 C10 88.4(8) . . . . ? C6 C5 C10 C9 3.8(11) . . . . ? N1 C5 C10 C9 -176.8(6) . . . . ? C6 C5 C10 C11 -171.0(7) . . . . ? N1 C5 C10 C11 8.4(10) . . . . ? C5 C10 C9 C8 -0.7(12) . . . . ? C11 C10 C9 C8 174.3(8) . . . . ? C10 C9 C8 C7 -2.5(13) . . . . ? C9 C10 C11 C12 -72.3(9) . . . . ? C5 C10 C11 C12 102.4(8) . . . . ? C9 C10 C11 C13 51.9(10) . . . . ? C5 C10 C11 C13 -133.4(8) . . . . ? C9 C8 C7 C6 2.9(13) . . . . ? C5 C6 C7 C8 0.0(12) . . . . ? C14 C6 C7 C8 -176.3(8) . . . . ? C7 C6 C14 C16 -55.3(10) . . . . ? C5 C6 C14 C16 128.8(8) . . . . ? C7 C6 C14 C15 67.3(9) . . . . ? C5 C6 C14 C15 -108.7(8) . . . . ? C20 C4 C3 C2 101.0(10) . . . . ? C19 C4 C3 C2 -136.6(9) . . . . ? N1 C4 C3 C2 -21.8(11) . . . . ? C3' C4 C3 C2 69(2) . . . . ? C18 C2 C3 C4 -94.8(13) . . . . ? C3' C2 C3 C4 -77(2) . . . . ? C1 C2 C3 C4 23.3(11) . . . . ? C17 C2 C3 C4 139.8(15) . . . . ? C17' C2 C3 C4 135(2) . . . . ? C18' C2 C3 C4 -113(2) . . . . ? C18 C2 C3' C4 -132.5(16) . . . . ? C1 C2 C3' C4 -24.0(18) . . . . ? C17 C2 C3' C4 112.7(19) . . . . ? C3 C2 C3' C4 63.8(19) . . . . ? C17' C2 C3' C4 99(3) . . . . ? C18' C2 C3' C4 -142.6(18) . . . . ? C20 C4 C3' C2 135.6(14) . . . . ? C19 C4 C3' C2 -103.9(16) . . . . ? N1 C4 C3' C2 23.2(17) . . . . ? C3 C4 C3' C2 -71(2) . . . . ? _diffrn_measured_fraction_theta_max 0.998 _diffrn_reflns_theta_full 26.00 _diffrn_measured_fraction_theta_full 0.998 _refine_diff_density_max 2.112 _refine_diff_density_min -2.636 _refine_diff_density_rms 0.193 data_23c_[Me2CAAC)2Au]Cl2I _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'C40 H62 Au N2, Cl I2' _chemical_formula_sum 'C40 H62 Au Cl I2 N2' _chemical_formula_weight 1057.13 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' 'Cl' 'Cl' 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'I' 'I' -0.4742 1.8119 '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' _space_group_crystal_system monoclinic _space_group_IT_number 14 _space_group_name_H-M_alt 'P 21/c' _space_group_name_Hall '-P 2ybc' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y-1/2, z-1/2' _cell_length_a 9.2425(4) _cell_length_b 14.1426(9) _cell_length_c 16.4925(7) _cell_angle_alpha 90.00 _cell_angle_beta 101.027(4) _cell_angle_gamma 90.00 _cell_volume 2115.98(19) _cell_formula_units_Z 2 _cell_measurement_temperature 140(2) _cell_measurement_reflns_used 10268 _cell_measurement_theta_min 2.8935 _cell_measurement_theta_max 32.5476 _exptl_crystal_description 'plate' _exptl_crystal_colour 'brown' _exptl_crystal_size_max 0.29 _exptl_crystal_size_mid 0.22 _exptl_crystal_size_min 0.15 _exptl_crystal_density_meas 'not measured' _exptl_crystal_density_diffrn 1.659 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1036 _exptl_absorpt_coefficient_mu 5.026 _exptl_absorpt_correction_type 'multi-scan' _exptl_absorpt_correction_T_min 0.3235 _exptl_absorpt_correction_T_max 0.5194 _exptl_absorpt_process_details ; CrysAlisPro RED, Oxford Diffraction Ltd., Version 1.171.33.66 Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm. ; _exptl_special_details ; ? ; _diffrn_ambient_temperature 140(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type 'Mo-K\a' _diffrn_radiation_source 'Enhance (Mo) X-ray Source' _diffrn_radiation_monochromator 'graphite' _diffrn_measurement_device_type 'Oxford Diffraction Xcalibur 3/Sapphire3 CCD' _diffrn_measurement_method 'Thin slice \w scans' _diffrn_detector_area_resol_mean 16.0050 _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 31895 _diffrn_reflns_av_R_equivalents 0.0424 _diffrn_reflns_av_sigmaI/netI 0.0231 _diffrn_reflns_limit_h_min -11 _diffrn_reflns_limit_h_max 11 _diffrn_reflns_limit_k_min -17 _diffrn_reflns_limit_k_max 17 _diffrn_reflns_limit_l_min -20 _diffrn_reflns_limit_l_max 20 _diffrn_reflns_theta_min 2.90 _diffrn_reflns_theta_max 26.00 _reflns_number_total 4156 _reflns_number_gt 3535 _reflns_threshold_expression I>2sigma(I) _computing_data_collection ; CrysAlisPro, Agilent Technologies, Version 1.171.36.21 (release 14-08-2012 CrysAlis171 .NET) (compiled Sep 14 2012,17:21:16) ; _computing_cell_refinement ; CrysAlisPro, Agilent Technologies, Version 1.171.36.21 (release 14-08-2012 CrysAlis171 .NET) (compiled Sep 14 2012,17:21:16) ; _computing_data_reduction ; CrysAlisPro, Agilent Technologies, Version 1.171.36.21 (release 14-08-2012 CrysAlis171 .NET) (compiled Sep 14 2012,17:21:16) ; _computing_structure_solution 'SHELXS-97 (Sheldrick, 2008)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 2008)' _computing_molecular_graphics 'ORTEP (Johnson, 1976 and Farrugia, 1997)' _computing_publication_material 'SHELXL-97 (Sheldrick, 2008) and WINGX (Farrugia, 1999)' _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^)+(0.0162P)^2^+3.6942P] 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 4156 _refine_ls_number_parameters 228 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0332 _refine_ls_R_factor_gt 0.0252 _refine_ls_wR_factor_ref 0.0550 _refine_ls_wR_factor_gt 0.0525 _refine_ls_goodness_of_fit_ref 1.092 _refine_ls_restrained_S_all 1.092 _refine_ls_shift/su_max 0.001 _refine_ls_shift/su_mean 0.000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Au1 Au 0.0000 0.5000 0.0000 0.01790(6) Uani 1 2 d S . . I1 I 0.5000 1.0000 0.0000 0.03850(10) Uani 1 2 d S . . N1 N 0.1308(3) 0.67178(19) 0.08671(17) 0.0178(6) Uani 1 1 d . . . C5 C 0.0975(4) 0.6293(2) 0.1618(2) 0.0200(7) Uani 1 1 d . . . C9 C 0.1708(4) 0.5362(3) 0.2837(2) 0.0263(8) Uani 1 1 d . . . H9A H 0.2409 0.5008 0.3190 0.032 Uiso 1 1 calc R . . C7 C -0.0719(4) 0.6023(3) 0.2519(2) 0.0268(8) Uani 1 1 d . . . H7A H -0.1647 0.6097 0.2652 0.032 Uiso 1 1 calc R . . C11 C 0.3492(4) 0.5440(3) 0.1867(2) 0.0292(8) Uani 1 1 d . . . H11A H 0.3615 0.5821 0.1388 0.035 Uiso 1 1 calc R . . C10 C 0.2051(4) 0.5729(2) 0.2111(2) 0.0229(7) Uani 1 1 d . . . C1 C 0.1012(4) 0.6283(2) 0.0166(2) 0.0193(7) Uani 1 1 d . . . C14 C -0.1646(4) 0.6982(3) 0.1236(2) 0.0255(8) Uani 1 1 d . . . H14A H -0.1204 0.7297 0.0813 0.031 Uiso 1 1 calc R . . C2 C 0.1490(4) 0.6889(2) -0.0496(2) 0.0246(8) Uani 1 1 d . . . C6 C -0.0434(4) 0.6431(2) 0.1796(2) 0.0227(8) Uani 1 1 d . . . C20 C 0.3613(4) 0.7679(3) 0.1288(3) 0.0373(10) Uani 1 1 d . . . H20A H 0.4143 0.7231 0.1019 0.056 Uiso 1 1 calc R . . H20B H 0.3675 0.7498 0.1855 0.056 Uiso 1 1 calc R . . H20C H 0.4036 0.8296 0.1264 0.056 Uiso 1 1 calc R . . C16 C -0.2323(4) 0.7747(3) 0.1705(3) 0.0328(9) Uani 1 1 d . . . H16A H -0.1554 0.8135 0.2008 0.049 Uiso 1 1 calc R . . H16B H -0.2859 0.7453 0.2082 0.049 Uiso 1 1 calc R . . H16C H -0.2981 0.8131 0.1320 0.049 Uiso 1 1 calc R . . C4 C 0.2009(4) 0.7698(2) 0.0855(2) 0.0239(8) Uani 1 1 d . . . C8 C 0.0338(4) 0.5517(3) 0.3041(2) 0.0285(8) Uani 1 1 d . . . H8A H 0.0135 0.5277 0.3532 0.034 Uiso 1 1 calc R . . C3 C 0.1776(5) 0.7864(3) -0.0074(2) 0.0337(9) Uani 1 1 d . . . H3A H 0.2644 0.8154 -0.0218 0.040 Uiso 1 1 calc R . . H3B H 0.0940 0.8279 -0.0251 0.040 Uiso 1 1 calc R . . C15 C -0.2870(4) 0.6319(3) 0.0792(2) 0.0319(9) Uani 1 1 d . . . H15A H -0.2450 0.5860 0.0475 0.048 Uiso 1 1 calc R . . H15B H -0.3600 0.6682 0.0431 0.048 Uiso 1 1 calc R . . H15C H -0.3321 0.6000 0.1194 0.048 Uiso 1 1 calc R . . C19 C 0.1218(5) 0.8427(3) 0.1293(3) 0.0375(10) Uani 1 1 d . . . H19A H 0.0223 0.8500 0.0998 0.056 Uiso 1 1 calc R . . H19B H 0.1723 0.9022 0.1310 0.056 Uiso 1 1 calc R . . H19C H 0.1209 0.8217 0.1845 0.056 Uiso 1 1 calc R . . C17 C 0.0277(5) 0.6941(3) -0.1262(2) 0.0387(10) Uani 1 1 d . . . H17A H 0.0079 0.6319 -0.1488 0.058 Uiso 1 1 calc R . . H17B H 0.0587 0.7343 -0.1665 0.058 Uiso 1 1 calc R . . H17C H -0.0602 0.7195 -0.1115 0.058 Uiso 1 1 calc R . . C13 C 0.4836(4) 0.5609(4) 0.2557(3) 0.0468(12) Uani 1 1 d . . . H13A H 0.4912 0.6271 0.2688 0.070 Uiso 1 1 calc R . . H13B H 0.5712 0.5405 0.2375 0.070 Uiso 1 1 calc R . . H13C H 0.4725 0.5257 0.3039 0.070 Uiso 1 1 calc R . . C12 C 0.3427(5) 0.4392(3) 0.1607(3) 0.0395(10) Uani 1 1 d . . . H12A H 0.2600 0.4294 0.1165 0.059 Uiso 1 1 calc R . . H12B H 0.3321 0.4004 0.2069 0.059 Uiso 1 1 calc R . . H12C H 0.4319 0.4225 0.1424 0.059 Uiso 1 1 calc R . . C18 C 0.2863(5) 0.6438(3) -0.0729(3) 0.0407(11) Uani 1 1 d . . . H18A H 0.2602 0.5843 -0.0998 0.061 Uiso 1 1 calc R . . H18B H 0.3593 0.6337 -0.0239 0.061 Uiso 1 1 calc R . . H18C H 0.3252 0.6851 -0.1096 0.061 Uiso 1 1 calc R . . I2 I 0.2551(3) 1.0958(2) 0.03860(18) 0.0619(5) Uani 0.50 1 d P A -1 Cl1A Cl 0.7197(12) 0.9245(9) -0.0291(7) 0.080(3) Uani 0.50 1 d P A -1 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 0.02037(9) 0.01726(9) 0.01645(9) -0.00049(8) 0.00453(6) -0.00102(8) I1 0.0477(2) 0.0420(2) 0.02190(18) 0.01073(16) -0.00315(15) -0.0206(2) N1 0.0157(14) 0.0187(14) 0.0197(15) 0.0006(11) 0.0049(11) -0.0006(11) C5 0.0239(18) 0.0206(17) 0.0162(17) -0.0023(13) 0.0054(14) -0.0070(14) C9 0.032(2) 0.0250(17) 0.0223(19) 0.0029(15) 0.0048(16) -0.0046(16) C7 0.0280(19) 0.0265(19) 0.030(2) -0.0107(16) 0.0163(16) -0.0102(16) C11 0.0207(19) 0.039(2) 0.028(2) 0.0104(17) 0.0058(16) 0.0008(17) C10 0.0231(18) 0.0254(18) 0.0197(18) -0.0023(14) 0.0032(14) -0.0063(15) C1 0.0162(16) 0.0187(17) 0.0235(18) 0.0008(14) 0.0054(14) 0.0024(14) C14 0.0204(18) 0.0273(19) 0.030(2) -0.0091(16) 0.0076(15) -0.0037(15) C2 0.030(2) 0.0215(18) 0.0233(19) 0.0012(14) 0.0075(15) -0.0027(15) C6 0.0255(19) 0.0208(18) 0.0229(19) -0.0079(14) 0.0071(15) -0.0085(15) C20 0.029(2) 0.031(2) 0.050(3) 0.0019(19) 0.0018(19) -0.0104(18) C16 0.026(2) 0.031(2) 0.042(2) -0.0107(17) 0.0102(17) 0.0018(17) C4 0.0274(19) 0.0173(17) 0.028(2) -0.0018(14) 0.0084(15) -0.0059(15) C8 0.038(2) 0.025(2) 0.024(2) -0.0036(15) 0.0126(17) -0.0105(17) C3 0.045(2) 0.025(2) 0.032(2) 0.0022(16) 0.0086(18) -0.0112(18) C15 0.0216(19) 0.038(2) 0.037(2) -0.0118(18) 0.0065(16) -0.0044(17) C19 0.038(2) 0.024(2) 0.054(3) -0.0091(18) 0.017(2) -0.0071(18) C17 0.052(3) 0.037(2) 0.025(2) 0.0082(17) 0.0013(19) -0.002(2) C13 0.025(2) 0.073(3) 0.039(3) 0.020(2) -0.0008(18) -0.005(2) C12 0.035(2) 0.042(2) 0.045(3) 0.010(2) 0.0164(19) 0.0109(19) C18 0.042(3) 0.043(3) 0.044(3) 0.008(2) 0.026(2) 0.005(2) I2 0.0471(6) 0.0945(12) 0.0458(8) 0.0329(8) 0.0134(5) 0.0199(7) Cl1A 0.071(6) 0.107(6) 0.056(3) 0.009(3) -0.004(3) 0.001(4) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Au1 C1 2.036(3) 3_565 ? Au1 C1 2.036(3) . ? I1 Cl1A 2.422(9) . ? I1 Cl1A 2.422(9) 3_675 ? I1 I2 2.814(2) 3_675 ? I1 I2 2.814(2) . ? N1 C1 1.292(4) . ? N1 C5 1.460(4) . ? N1 C4 1.532(4) . ? C5 C6 1.403(5) . ? C5 C10 1.407(5) . ? C9 C8 1.389(5) . ? C9 C10 1.396(5) . ? C9 H9A 0.9300 . ? C7 C8 1.374(5) . ? C7 C6 1.395(5) . ? C7 H7A 0.9300 . ? C11 C10 1.519(5) . ? C11 C13 1.535(5) . ? C11 C12 1.542(6) . ? C11 H11A 0.9800 . ? C1 C2 1.518(5) . ? C14 C6 1.522(5) . ? C14 C16 1.531(5) . ? C14 C15 1.543(5) . ? C14 H14A 0.9800 . ? C2 C17 1.522(5) . ? C2 C18 1.533(5) . ? C2 C3 1.545(5) . ? C20 C4 1.518(5) . ? C20 H20A 0.9600 . ? C20 H20B 0.9600 . ? C20 H20C 0.9600 . ? C16 H16A 0.9600 . ? C16 H16B 0.9600 . ? C16 H16C 0.9600 . ? C4 C19 1.522(5) . ? C4 C3 1.525(5) . ? C8 H8A 0.9300 . ? C3 H3A 0.9700 . ? C3 H3B 0.9700 . ? C15 H15A 0.9600 . ? C15 H15B 0.9600 . ? C15 H15C 0.9600 . ? C19 H19A 0.9600 . ? C19 H19B 0.9600 . ? C19 H19C 0.9600 . ? C17 H17A 0.9600 . ? C17 H17B 0.9600 . ? C17 H17C 0.9600 . ? C13 H13A 0.9600 . ? C13 H13B 0.9600 . ? C13 H13C 0.9600 . ? C12 H12A 0.9600 . ? C12 H12B 0.9600 . ? C12 H12C 0.9600 . ? C18 H18A 0.9600 . ? C18 H18B 0.9600 . ? C18 H18C 0.9600 . ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag C1 Au1 C1 180.0 3_565 . ? Cl1A I1 Cl1A 180.000(1) . 3_675 ? Cl1A I1 I2 3.3(4) . 3_675 ? Cl1A I1 I2 176.7(4) 3_675 3_675 ? Cl1A I1 I2 176.7(4) . . ? Cl1A I1 I2 3.3(4) 3_675 . ? I2 I1 I2 180.0 3_675 . ? C1 N1 C5 121.4(3) . . ? C1 N1 C4 115.9(3) . . ? C5 N1 C4 122.8(3) . . ? C6 C5 C10 122.7(3) . . ? C6 C5 N1 118.3(3) . . ? C10 C5 N1 118.9(3) . . ? C8 C9 C10 121.1(4) . . ? C8 C9 H9A 119.5 . . ? C10 C9 H9A 119.5 . . ? C8 C7 C6 121.6(3) . . ? C8 C7 H7A 119.2 . . ? C6 C7 H7A 119.2 . . ? C10 C11 C13 112.8(3) . . ? C10 C11 C12 110.1(3) . . ? C13 C11 C12 109.8(3) . . ? C10 C11 H11A 108.0 . . ? C13 C11 H11A 108.0 . . ? C12 C11 H11A 108.0 . . ? C9 C10 C5 117.1(3) . . ? C9 C10 C11 118.8(3) . . ? C5 C10 C11 123.9(3) . . ? N1 C1 C2 109.6(3) . . ? N1 C1 Au1 123.9(2) . . ? C2 C1 Au1 126.6(2) . . ? C6 C14 C16 112.3(3) . . ? C6 C14 C15 111.3(3) . . ? C16 C14 C15 109.6(3) . . ? C6 C14 H14A 107.8 . . ? C16 C14 H14A 107.8 . . ? C15 C14 H14A 107.8 . . ? C1 C2 C17 110.8(3) . . ? C1 C2 C18 108.3(3) . . ? C17 C2 C18 109.0(3) . . ? C1 C2 C3 103.2(3) . . ? C17 C2 C3 111.5(3) . . ? C18 C2 C3 113.9(3) . . ? C7 C6 C5 117.1(3) . . ? C7 C6 C14 119.5(3) . . ? C5 C6 C14 123.3(3) . . ? C4 C20 H20A 109.5 . . ? C4 C20 H20B 109.5 . . ? H20A C20 H20B 109.5 . . ? C4 C20 H20C 109.5 . . ? H20A C20 H20C 109.5 . . ? H20B C20 H20C 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 . . ? C20 C4 C19 107.7(3) . . ? C20 C4 C3 114.4(3) . . ? C19 C4 C3 112.6(3) . . ? C20 C4 N1 110.8(3) . . ? C19 C4 N1 111.3(3) . . ? C3 C4 N1 100.0(3) . . ? C7 C8 C9 120.2(3) . . ? C7 C8 H8A 119.9 . . ? C9 C8 H8A 119.9 . . ? C4 C3 C2 107.2(3) . . ? C4 C3 H3A 110.3 . . ? C2 C3 H3A 110.3 . . ? C4 C3 H3B 110.3 . . ? C2 C3 H3B 110.3 . . ? H3A C3 H3B 108.5 . . ? 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 . . ? C4 C19 H19A 109.5 . . ? C4 C19 H19B 109.5 . . ? H19A C19 H19B 109.5 . . ? C4 C19 H19C 109.5 . . ? H19A C19 H19C 109.5 . . ? H19B C19 H19C 109.5 . . ? C2 C17 H17A 109.5 . . ? C2 C17 H17B 109.5 . . ? H17A C17 H17B 109.5 . . ? C2 C17 H17C 109.5 . . ? H17A C17 H17C 109.5 . . ? H17B C17 H17C 109.5 . . ? C11 C13 H13A 109.5 . . ? C11 C13 H13B 109.5 . . ? H13A C13 H13B 109.5 . . ? C11 C13 H13C 109.5 . . ? H13A C13 H13C 109.5 . . ? H13B C13 H13C 109.5 . . ? C11 C12 H12A 109.5 . . ? C11 C12 H12B 109.5 . . ? H12A C12 H12B 109.5 . . ? C11 C12 H12C 109.5 . . ? H12A C12 H12C 109.5 . . ? H12B C12 H12C 109.5 . . ? C2 C18 H18A 109.5 . . ? C2 C18 H18B 109.5 . . ? H18A C18 H18B 109.5 . . ? C2 C18 H18C 109.5 . . ? H18A C18 H18C 109.5 . . ? H18B C18 H18C 109.5 . . ? 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 C1 N1 C5 C6 -87.0(4) . . . . ? C4 N1 C5 C6 92.5(4) . . . . ? C1 N1 C5 C10 90.1(4) . . . . ? C4 N1 C5 C10 -90.4(4) . . . . ? C8 C9 C10 C5 2.7(5) . . . . ? C8 C9 C10 C11 -172.7(3) . . . . ? C6 C5 C10 C9 -5.1(5) . . . . ? N1 C5 C10 C9 177.9(3) . . . . ? C6 C5 C10 C11 170.0(3) . . . . ? N1 C5 C10 C11 -7.0(5) . . . . ? C13 C11 C10 C9 -53.5(5) . . . . ? C12 C11 C10 C9 69.6(4) . . . . ? C13 C11 C10 C5 131.5(4) . . . . ? C12 C11 C10 C5 -105.5(4) . . . . ? C5 N1 C1 C2 -179.5(3) . . . . ? C4 N1 C1 C2 1.0(4) . . . . ? C5 N1 C1 Au1 2.3(4) . . . . ? C4 N1 C1 Au1 -177.2(2) . . . . ? C1 Au1 C1 N1 156(12) 3_565 . . . ? C1 Au1 C1 C2 -21(100) 3_565 . . . ? N1 C1 C2 C17 -132.6(3) . . . . ? Au1 C1 C2 C17 45.6(4) . . . . ? N1 C1 C2 C18 107.8(3) . . . . ? Au1 C1 C2 C18 -74.0(4) . . . . ? N1 C1 C2 C3 -13.3(4) . . . . ? Au1 C1 C2 C3 164.9(3) . . . . ? C8 C7 C6 C5 0.7(5) . . . . ? C8 C7 C6 C14 179.7(3) . . . . ? C10 C5 C6 C7 3.4(5) . . . . ? N1 C5 C6 C7 -179.6(3) . . . . ? C10 C5 C6 C14 -175.6(3) . . . . ? N1 C5 C6 C14 1.4(5) . . . . ? C16 C14 C6 C7 52.5(4) . . . . ? C15 C14 C6 C7 -70.8(4) . . . . ? C16 C14 C6 C5 -128.5(4) . . . . ? C15 C14 C6 C5 108.1(4) . . . . ? C1 N1 C4 C20 -109.3(4) . . . . ? C5 N1 C4 C20 71.2(4) . . . . ? C1 N1 C4 C19 130.9(3) . . . . ? C5 N1 C4 C19 -48.6(4) . . . . ? C1 N1 C4 C3 11.7(4) . . . . ? C5 N1 C4 C3 -167.8(3) . . . . ? C6 C7 C8 C9 -3.0(5) . . . . ? C10 C9 C8 C7 1.2(5) . . . . ? C20 C4 C3 C2 99.4(4) . . . . ? C19 C4 C3 C2 -137.3(3) . . . . ? N1 C4 C3 C2 -19.0(4) . . . . ? C1 C2 C3 C4 20.3(4) . . . . ? C17 C2 C3 C4 139.2(3) . . . . ? C18 C2 C3 C4 -96.9(4) . . . . ? _diffrn_measured_fraction_theta_max 0.996 _diffrn_reflns_theta_full 26.00 _diffrn_measured_fraction_theta_full 0.996 _refine_diff_density_max 0.764 _refine_diff_density_min -0.702 _refine_diff_density_rms 0.086 data_25_AdCAACAuI_I2 _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'C27 H39 Au I3 N' _chemical_formula_sum 'C27 H39 Au I3 N' _chemical_formula_weight 955.26 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' 'I' 'I' -0.4742 1.8119 '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' _space_group_crystal_system monoclinic _space_group_name_H-M_alt 'P 21/n' _space_group_name_Hall '-P 2yn' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, -y-1/2, z-1/2' _cell_length_a 13.1531(2) _cell_length_b 16.7616(2) _cell_length_c 13.3059(2) _cell_angle_alpha 90.00 _cell_angle_beta 99.162(2) _cell_angle_gamma 90.00 _cell_volume 2896.09(7) _cell_formula_units_Z 4 _cell_measurement_temperature 140(2) _cell_measurement_reflns_used 15209 _cell_measurement_theta_min 3.1312 _cell_measurement_theta_max 32.6218 _exptl_crystal_description 'block' _exptl_crystal_colour 'brown' _exptl_crystal_size_max 0.35 _exptl_crystal_size_mid 0.31 _exptl_crystal_size_min 0.23 _exptl_crystal_density_meas 'not measured' _exptl_crystal_density_diffrn 2.191 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1784 _exptl_absorpt_coefficient_mu 8.293 _exptl_absorpt_correction_type 'multi-scan' _exptl_absorpt_correction_T_min 0.1594 _exptl_absorpt_correction_T_max 0.2514 _exptl_absorpt_process_details ; CrysAlisPro RED, Oxford Diffraction Ltd., Version 1.171.33.66 Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm. ; _exptl_special_details ; ? ; _diffrn_ambient_temperature 140(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type 'Mo-K\a' _diffrn_radiation_source 'Enhance (Mo) X-ray Source' _diffrn_radiation_monochromator 'graphite' _diffrn_measurement_device_type ; 'Oxford Diffraction Xcalibur 3/Sapphire3 CCD' ; _diffrn_measurement_method 'Thin slice \w scans' _diffrn_detector_area_resol_mean 16.0050 _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 50927 _diffrn_reflns_av_R_equivalents 0.0413 _diffrn_reflns_av_sigmaI/netI 0.0256 _diffrn_reflns_limit_h_min -17 _diffrn_reflns_limit_h_max 17 _diffrn_reflns_limit_k_min 0 _diffrn_reflns_limit_k_max 22 _diffrn_reflns_limit_l_min 0 _diffrn_reflns_limit_l_max 17 _diffrn_reflns_theta_min 3.14 _diffrn_reflns_theta_max 28.00 _reflns_number_total 6990 _reflns_number_gt 6268 _reflns_threshold_expression 'I > 2\s(I)' _computing_data_collection ; CrysAlisPro, Agilent Technologies, Version 1.171.36.21 (release 14-08-2012 CrysAlis171 .NET) (compiled Sep 14 2012,17:21:16) ; _computing_cell_refinement ; CrysAlisPro, Agilent Technologies, Version 1.171.36.21 (release 14-08-2012 CrysAlis171 .NET) (compiled Sep 14 2012,17:21:16) ; _computing_data_reduction ; CrysAlisPro, Agilent Technologies, Version 1.171.36.21 (release 14-08-2012 CrysAlis171 .NET) (compiled Sep 14 2012,17:21:16) ; _computing_structure_solution 'SHELXS-97 (Sheldrick, 2008)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 2008)' _computing_molecular_graphics 'ORTEP (Johnson, 1976 and Farrugia, 1997)' _computing_publication_material 'SHELXL-97 (Sheldrick, 2008) and WINGX (Farrugia, 1999)' _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^)+(0.0260P)^2^+19.6100P] 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 6990 _refine_ls_number_parameters 294 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0353 _refine_ls_R_factor_gt 0.0293 _refine_ls_wR_factor_ref 0.0700 _refine_ls_wR_factor_gt 0.0668 _refine_ls_goodness_of_fit_ref 1.032 _refine_ls_restrained_S_all 1.032 _refine_ls_shift/su_max 0.001 _refine_ls_shift/su_mean 0.000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Au1 Au 0.279312(14) 0.375377(11) 0.371221(13) 0.01582(5) Uani 1 1 d . . . I3 I -0.18701(3) 0.23218(2) 0.38866(3) 0.03164(9) Uani 1 1 d . . . I1 I 0.25089(3) 0.30853(2) 0.53821(2) 0.02293(8) Uani 1 1 d . . . I2 I 0.01855(3) 0.265153(19) 0.45473(2) 0.02135(8) Uani 1 1 d . . . N1 N 0.2154(3) 0.4564(2) 0.1802(3) 0.0116(7) Uani 1 1 d . . . C6 C 0.0617(4) 0.3719(3) 0.1642(3) 0.0148(9) Uani 1 1 d . . . C17 C 0.4737(4) 0.3872(3) 0.2018(3) 0.0148(9) Uani 1 1 d . . . H17A H 0.4416 0.3413 0.1637 0.018 Uiso 1 1 calc R . . C2 C 0.3934(3) 0.4554(3) 0.1990(3) 0.0116(8) Uani 1 1 d . . . C25 C 0.4478(4) 0.5261(3) 0.2623(3) 0.0153(9) Uani 1 1 d . . . H25A H 0.3985 0.5697 0.2638 0.018 Uiso 1 1 calc R . . C14 C 0.1142(4) 0.3064(3) 0.1127(4) 0.0161(9) Uani 1 1 d . . . H14A H 0.1809 0.3265 0.0998 0.019 Uiso 1 1 calc R . . C4 C 0.2352(4) 0.5000(3) 0.0847(3) 0.0172(9) Uani 1 1 d . . . C1 C 0.2968(3) 0.4319(3) 0.2406(3) 0.0126(8) Uani 1 1 d . . . C5 C 0.1112(3) 0.4424(3) 0.2014(3) 0.0133(8) Uani 1 1 d . . . C23 C 0.5398(4) 0.5563(3) 0.2134(4) 0.0195(10) Uani 1 1 d . . . H23A H 0.5156 0.5745 0.1446 0.023 Uiso 1 1 calc R . . H23B H 0.5728 0.6007 0.2524 0.023 Uiso 1 1 calc R . . C19 C 0.6172(4) 0.4878(3) 0.2117(4) 0.0212(10) Uani 1 1 d . . . H19A H 0.6747 0.5064 0.1792 0.025 Uiso 1 1 calc R . . C3 C 0.3485(4) 0.4788(3) 0.0876(3) 0.0169(9) Uani 1 1 d . . . H3A H 0.3856 0.5241 0.0662 0.020 Uiso 1 1 calc R . . H3B H 0.3549 0.4345 0.0421 0.020 Uiso 1 1 calc R . . C22 C 0.5172(4) 0.3614(3) 0.3105(4) 0.0167(9) Uani 1 1 d . . . H22A H 0.5676 0.3193 0.3088 0.020 Uiso 1 1 calc R . . H22B H 0.4621 0.3406 0.3436 0.020 Uiso 1 1 calc R . . C10 C 0.0665(4) 0.4986(3) 0.2599(4) 0.0208(10) Uani 1 1 d . . . C11 C 0.1229(5) 0.5692(3) 0.3134(4) 0.0265(12) Uani 1 1 d . . . H11A H 0.1905 0.5727 0.2916 0.032 Uiso 1 1 calc R . . C27 C 0.2166(5) 0.5897(3) 0.0943(4) 0.0249(11) Uani 1 1 d . . . H27A H 0.1443 0.5993 0.0918 0.037 Uiso 1 1 calc R . . H27B H 0.2403 0.6173 0.0392 0.037 Uiso 1 1 calc R . . H27C H 0.2536 0.6086 0.1578 0.037 Uiso 1 1 calc R . . C24 C 0.4892(4) 0.5000(3) 0.3718(4) 0.0170(9) Uani 1 1 d . . . H24A H 0.5212 0.5450 0.4102 0.020 Uiso 1 1 calc R . . H24B H 0.4327 0.4815 0.4045 0.020 Uiso 1 1 calc R . . C18 C 0.5642(4) 0.4174(3) 0.1513(4) 0.0199(10) Uani 1 1 d . . . H18A H 0.6135 0.3746 0.1490 0.024 Uiso 1 1 calc R . . H18B H 0.5389 0.4340 0.0820 0.024 Uiso 1 1 calc R . . C21 C 0.5681(4) 0.4329(3) 0.3711(4) 0.0190(10) Uani 1 1 d . . . H21A H 0.5937 0.4163 0.4412 0.023 Uiso 1 1 calc R . . C7 C -0.0384(4) 0.3600(3) 0.1829(4) 0.0226(10) Uani 1 1 d . . . H7A H -0.0736 0.3139 0.1589 0.027 Uiso 1 1 calc R . . C20 C 0.6581(4) 0.4619(3) 0.3212(4) 0.0238(11) Uani 1 1 d . . . H20A H 0.7081 0.4194 0.3209 0.029 Uiso 1 1 calc R . . H20B H 0.6918 0.5065 0.3593 0.029 Uiso 1 1 calc R . . C8 C -0.0864(4) 0.4153(4) 0.2362(4) 0.0262(12) Uani 1 1 d . . . H8A H -0.1539 0.4068 0.2460 0.031 Uiso 1 1 calc R . . C26 C 0.1670(4) 0.4692(3) -0.0102(3) 0.0203(10) Uani 1 1 d . . . H26A H 0.1828 0.4141 -0.0204 0.030 Uiso 1 1 calc R . . H26B H 0.1792 0.4998 -0.0681 0.030 Uiso 1 1 calc R . . H26C H 0.0961 0.4741 -0.0020 0.030 Uiso 1 1 calc R . . C15 C 0.1335(5) 0.2339(3) 0.1839(5) 0.0310(13) Uani 1 1 d . . . H15A H 0.1762 0.2495 0.2462 0.047 Uiso 1 1 calc R . . H15B H 0.1675 0.1928 0.1515 0.047 Uiso 1 1 calc R . . H15C H 0.0690 0.2141 0.1986 0.047 Uiso 1 1 calc R . . C9 C -0.0351(4) 0.4831(3) 0.2751(4) 0.0271(12) Uani 1 1 d . . . H9A H -0.0683 0.5192 0.3121 0.033 Uiso 1 1 calc R . . C16 C 0.0519(4) 0.2805(4) 0.0117(4) 0.0317(13) Uani 1 1 d . . . H16A H 0.0383 0.3260 -0.0323 0.048 Uiso 1 1 calc R . . H16B H -0.0121 0.2576 0.0234 0.048 Uiso 1 1 calc R . . H16C H 0.0901 0.2416 -0.0199 0.048 Uiso 1 1 calc R . . C13 C 0.1404(6) 0.5562(4) 0.4292(4) 0.0379(15) Uani 1 1 d . . . H13A H 0.1767 0.5070 0.4451 0.057 Uiso 1 1 calc R . . H13B H 0.0751 0.5539 0.4527 0.057 Uiso 1 1 calc R . . H13C H 0.1802 0.5996 0.4621 0.057 Uiso 1 1 calc R . . C12 C 0.0670(6) 0.6485(4) 0.2874(5) 0.0400(16) Uani 1 1 d . . . H12A H 0.0531 0.6549 0.2148 0.060 Uiso 1 1 calc R . . H12B H 0.1096 0.6916 0.3170 0.060 Uiso 1 1 calc R . . H12C H 0.0033 0.6485 0.3141 0.060 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 0.01554(9) 0.01818(9) 0.01381(9) 0.00419(7) 0.00254(6) -0.00003(7) I3 0.02387(18) 0.02425(18) 0.0492(2) 0.00046(16) 0.01315(16) -0.00013(14) I1 0.02449(17) 0.02518(17) 0.01921(15) 0.00643(12) 0.00380(13) 0.00091(13) I2 0.02738(17) 0.01886(15) 0.01948(15) 0.00214(12) 0.00887(13) 0.00453(12) N1 0.0155(18) 0.0089(16) 0.0101(17) 0.0013(13) 0.0011(14) 0.0013(14) C6 0.013(2) 0.019(2) 0.012(2) 0.0037(17) 0.0007(17) 0.0025(17) C17 0.018(2) 0.015(2) 0.013(2) 0.0006(16) 0.0058(17) 0.0018(17) C2 0.012(2) 0.013(2) 0.0096(19) -0.0005(16) 0.0027(16) -0.0030(16) C25 0.017(2) 0.013(2) 0.017(2) -0.0022(17) 0.0049(18) -0.0015(17) C14 0.016(2) 0.014(2) 0.019(2) -0.0017(17) 0.0056(18) -0.0035(17) C4 0.023(2) 0.016(2) 0.013(2) 0.0049(17) 0.0045(18) 0.0021(18) C1 0.013(2) 0.012(2) 0.013(2) -0.0037(16) 0.0011(16) 0.0021(16) C5 0.014(2) 0.016(2) 0.0105(19) 0.0035(16) 0.0018(16) 0.0060(17) C23 0.018(2) 0.017(2) 0.024(2) 0.0017(19) 0.0038(19) -0.0074(18) C19 0.015(2) 0.026(3) 0.023(2) 0.002(2) 0.0064(19) -0.005(2) C3 0.019(2) 0.020(2) 0.011(2) 0.0051(17) 0.0018(17) -0.0011(19) C22 0.017(2) 0.017(2) 0.017(2) 0.0024(17) 0.0064(18) 0.0042(18) C10 0.023(3) 0.025(3) 0.015(2) 0.0018(19) 0.0046(19) 0.008(2) C11 0.040(3) 0.020(2) 0.019(2) -0.005(2) 0.005(2) 0.012(2) C27 0.040(3) 0.013(2) 0.021(2) 0.0066(19) 0.003(2) 0.004(2) C24 0.015(2) 0.019(2) 0.016(2) -0.0038(18) 0.0019(18) -0.0016(18) C18 0.022(2) 0.024(2) 0.016(2) 0.0003(19) 0.0099(19) 0.000(2) C21 0.018(2) 0.023(2) 0.016(2) -0.0004(18) 0.0033(18) 0.0029(19) C7 0.014(2) 0.032(3) 0.021(2) 0.008(2) 0.0008(19) -0.001(2) C20 0.018(2) 0.031(3) 0.023(2) -0.002(2) 0.004(2) -0.002(2) C8 0.013(2) 0.043(3) 0.025(3) 0.011(2) 0.008(2) 0.009(2) C26 0.024(3) 0.025(3) 0.011(2) 0.0040(18) -0.0004(19) 0.002(2) C15 0.042(3) 0.014(2) 0.037(3) 0.001(2) 0.009(3) 0.001(2) C9 0.027(3) 0.035(3) 0.022(3) 0.007(2) 0.012(2) 0.019(2) C16 0.025(3) 0.040(3) 0.029(3) -0.014(3) 0.003(2) -0.010(2) C13 0.059(4) 0.033(3) 0.019(3) -0.007(2) -0.002(3) 0.016(3) C12 0.066(5) 0.027(3) 0.027(3) -0.001(2) 0.007(3) 0.020(3) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Au1 C1 2.024(4) . ? Au1 I1 2.5684(4) . ? I3 I2 2.7626(5) . ? N1 C1 1.299(6) . ? N1 C5 1.463(6) . ? N1 C4 1.524(5) . ? C6 C7 1.392(7) . ? C6 C5 1.401(7) . ? C6 C14 1.518(6) . ? C17 C22 1.532(6) . ? C17 C18 1.543(6) . ? C17 C2 1.552(6) . ? C17 H17A 0.9800 . ? C2 C1 1.517(6) . ? C2 C3 1.556(6) . ? C2 C25 1.559(6) . ? C25 C24 1.535(6) . ? C25 C23 1.547(6) . ? C25 H25A 0.9800 . ? C14 C16 1.522(7) . ? C14 C15 1.538(7) . ? C14 H14A 0.9800 . ? C4 C26 1.518(7) . ? C4 C3 1.526(7) . ? C4 C27 1.531(7) . ? C5 C10 1.409(6) . ? C23 C19 1.536(7) . ? C23 H23A 0.9700 . ? C23 H23B 0.9700 . ? C19 C18 1.531(7) . ? C19 C20 1.533(7) . ? C19 H19A 0.9800 . ? C3 H3A 0.9700 . ? C3 H3B 0.9700 . ? C22 C21 1.537(7) . ? C22 H22A 0.9700 . ? C22 H22B 0.9700 . ? C10 C9 1.408(7) . ? C10 C11 1.512(8) . ? C11 C12 1.530(7) . ? C11 C13 1.536(7) . ? C11 H11A 0.9800 . ? C27 H27A 0.9600 . ? C27 H27B 0.9600 . ? C27 H27C 0.9600 . ? C24 C21 1.532(7) . ? C24 H24A 0.9700 . ? C24 H24B 0.9700 . ? C18 H18A 0.9700 . ? C18 H18B 0.9700 . ? C21 C20 1.526(7) . ? C21 H21A 0.9800 . ? C7 C8 1.380(8) . ? C7 H7A 0.9300 . ? C20 H20A 0.9700 . ? C20 H20B 0.9700 . ? C8 C9 1.379(9) . ? C8 H8A 0.9300 . ? C26 H26A 0.9600 . ? C26 H26B 0.9600 . ? C26 H26C 0.9600 . ? C15 H15A 0.9600 . ? C15 H15B 0.9600 . ? C15 H15C 0.9600 . ? C9 H9A 0.9300 . ? C16 H16A 0.9600 . ? C16 H16B 0.9600 . ? C16 H16C 0.9600 . ? C13 H13A 0.9600 . ? C13 H13B 0.9600 . ? C13 H13C 0.9600 . ? C12 H12A 0.9600 . ? C12 H12B 0.9600 . ? C12 H12C 0.9600 . ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag C1 Au1 I1 177.36(12) . . ? C1 N1 C5 122.3(4) . . ? C1 N1 C4 115.8(4) . . ? C5 N1 C4 121.9(4) . . ? C7 C6 C5 117.2(4) . . ? C7 C6 C14 119.2(4) . . ? C5 C6 C14 123.4(4) . . ? C22 C17 C18 107.8(4) . . ? C22 C17 C2 112.4(4) . . ? C18 C17 C2 108.5(4) . . ? C22 C17 H17A 109.3 . . ? C18 C17 H17A 109.3 . . ? C2 C17 H17A 109.3 . . ? C1 C2 C17 114.0(4) . . ? C1 C2 C3 101.5(4) . . ? C17 C2 C3 111.2(4) . . ? C1 C2 C25 109.9(3) . . ? C17 C2 C25 107.1(4) . . ? C3 C2 C25 113.3(4) . . ? C24 C25 C23 108.0(4) . . ? C24 C25 C2 111.0(4) . . ? C23 C25 C2 110.1(4) . . ? C24 C25 H25A 109.2 . . ? C23 C25 H25A 109.2 . . ? C2 C25 H25A 109.2 . . ? C6 C14 C16 112.7(4) . . ? C6 C14 C15 109.6(4) . . ? C16 C14 C15 109.4(4) . . ? C6 C14 H14A 108.3 . . ? C16 C14 H14A 108.3 . . ? C15 C14 H14A 108.3 . . ? C26 C4 N1 111.9(4) . . ? C26 C4 C3 112.8(4) . . ? N1 C4 C3 99.3(3) . . ? C26 C4 C27 108.8(4) . . ? N1 C4 C27 110.5(4) . . ? C3 C4 C27 113.3(4) . . ? N1 C1 C2 110.4(4) . . ? N1 C1 Au1 119.0(3) . . ? C2 C1 Au1 130.6(3) . . ? C6 C5 C10 123.3(4) . . ? C6 C5 N1 117.7(4) . . ? C10 C5 N1 119.0(4) . . ? C19 C23 C25 109.1(4) . . ? C19 C23 H23A 109.9 . . ? C25 C23 H23A 109.9 . . ? C19 C23 H23B 109.9 . . ? C25 C23 H23B 109.9 . . ? H23A C23 H23B 108.3 . . ? C18 C19 C20 110.0(4) . . ? C18 C19 C23 109.6(4) . . ? C20 C19 C23 109.3(4) . . ? C18 C19 H19A 109.3 . . ? C20 C19 H19A 109.3 . . ? C23 C19 H19A 109.3 . . ? C4 C3 C2 107.7(4) . . ? C4 C3 H3A 110.2 . . ? C2 C3 H3A 110.2 . . ? C4 C3 H3B 110.2 . . ? C2 C3 H3B 110.2 . . ? H3A C3 H3B 108.5 . . ? C17 C22 C21 109.9(4) . . ? C17 C22 H22A 109.7 . . ? C21 C22 H22A 109.7 . . ? C17 C22 H22B 109.7 . . ? C21 C22 H22B 109.7 . . ? H22A C22 H22B 108.2 . . ? C5 C10 C9 116.4(5) . . ? C5 C10 C11 124.6(5) . . ? C9 C10 C11 118.8(5) . . ? C10 C11 C12 113.0(5) . . ? C10 C11 C13 110.2(5) . . ? C12 C11 C13 109.9(4) . . ? C10 C11 H11A 107.9 . . ? C12 C11 H11A 107.9 . . ? C13 C11 H11A 107.9 . . ? C4 C27 H27A 109.5 . . ? C4 C27 H27B 109.5 . . ? H27A C27 H27B 109.5 . . ? C4 C27 H27C 109.5 . . ? H27A C27 H27C 109.5 . . ? H27B C27 H27C 109.5 . . ? C21 C24 C25 110.0(4) . . ? C21 C24 H24A 109.7 . . ? C25 C24 H24A 109.7 . . ? C21 C24 H24B 109.7 . . ? C25 C24 H24B 109.7 . . ? H24A C24 H24B 108.2 . . ? C19 C18 C17 110.0(4) . . ? C19 C18 H18A 109.7 . . ? C17 C18 H18A 109.7 . . ? C19 C18 H18B 109.7 . . ? C17 C18 H18B 109.7 . . ? H18A C18 H18B 108.2 . . ? C20 C21 C24 110.0(4) . . ? C20 C21 C22 108.9(4) . . ? C24 C21 C22 109.6(4) . . ? C20 C21 H21A 109.4 . . ? C24 C21 H21A 109.4 . . ? C22 C21 H21A 109.4 . . ? C8 C7 C6 121.2(5) . . ? C8 C7 H7A 119.4 . . ? C6 C7 H7A 119.4 . . ? C21 C20 C19 108.9(4) . . ? C21 C20 H20A 109.9 . . ? C19 C20 H20A 109.9 . . ? C21 C20 H20B 109.9 . . ? C19 C20 H20B 109.9 . . ? H20A C20 H20B 108.3 . . ? C7 C8 C9 120.7(5) . . ? C7 C8 H8A 119.6 . . ? C9 C8 H8A 119.6 . . ? C4 C26 H26A 109.5 . . ? C4 C26 H26B 109.5 . . ? H26A C26 H26B 109.5 . . ? C4 C26 H26C 109.5 . . ? H26A C26 H26C 109.5 . . ? H26B C26 H26C 109.5 . . ? 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 . . ? C8 C9 C10 121.1(5) . . ? C8 C9 H9A 119.5 . . ? C10 C9 H9A 119.5 . . ? 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 . . ? C11 C13 H13A 109.5 . . ? C11 C13 H13B 109.5 . . ? H13A C13 H13B 109.5 . . ? C11 C13 H13C 109.5 . . ? H13A C13 H13C 109.5 . . ? H13B C13 H13C 109.5 . . ? C11 C12 H12A 109.5 . . ? C11 C12 H12B 109.5 . . ? H12A C12 H12B 109.5 . . ? C11 C12 H12C 109.5 . . ? H12A C12 H12C 109.5 . . ? H12B C12 H12C 109.5 . . ? 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 C22 C17 C2 C1 -64.5(5) . . . . ? C18 C17 C2 C1 176.4(4) . . . . ? C22 C17 C2 C3 -178.4(4) . . . . ? C18 C17 C2 C3 62.4(5) . . . . ? C22 C17 C2 C25 57.3(5) . . . . ? C18 C17 C2 C25 -61.9(4) . . . . ? C1 C2 C25 C24 66.4(5) . . . . ? C17 C2 C25 C24 -57.8(4) . . . . ? C3 C2 C25 C24 179.1(4) . . . . ? C1 C2 C25 C23 -174.0(4) . . . . ? C17 C2 C25 C23 61.7(5) . . . . ? C3 C2 C25 C23 -61.3(5) . . . . ? C7 C6 C14 C16 54.9(6) . . . . ? C5 C6 C14 C16 -130.0(5) . . . . ? C7 C6 C14 C15 -67.2(6) . . . . ? C5 C6 C14 C15 107.9(5) . . . . ? C1 N1 C4 C26 132.5(4) . . . . ? C5 N1 C4 C26 -46.8(5) . . . . ? C1 N1 C4 C3 13.2(5) . . . . ? C5 N1 C4 C3 -166.1(4) . . . . ? C1 N1 C4 C27 -106.1(5) . . . . ? C5 N1 C4 C27 74.6(5) . . . . ? C5 N1 C1 C2 -179.7(4) . . . . ? C4 N1 C1 C2 1.0(5) . . . . ? C5 N1 C1 Au1 -2.0(5) . . . . ? C4 N1 C1 Au1 178.6(3) . . . . ? C17 C2 C1 N1 -134.1(4) . . . . ? C3 C2 C1 N1 -14.5(5) . . . . ? C25 C2 C1 N1 105.6(4) . . . . ? C17 C2 C1 Au1 48.5(5) . . . . ? C3 C2 C1 Au1 168.2(3) . . . . ? C25 C2 C1 Au1 -71.7(5) . . . . ? C7 C6 C5 C10 3.1(7) . . . . ? C14 C6 C5 C10 -172.1(4) . . . . ? C7 C6 C5 N1 -178.6(4) . . . . ? C14 C6 C5 N1 6.2(6) . . . . ? C1 N1 C5 C6 -89.6(5) . . . . ? C4 N1 C5 C6 89.7(5) . . . . ? C1 N1 C5 C10 88.8(5) . . . . ? C4 N1 C5 C10 -91.9(5) . . . . ? C24 C25 C23 C19 61.0(5) . . . . ? C2 C25 C23 C19 -60.3(5) . . . . ? C25 C23 C19 C18 58.7(5) . . . . ? C25 C23 C19 C20 -61.9(5) . . . . ? C26 C4 C3 C2 -140.0(4) . . . . ? N1 C4 C3 C2 -21.4(4) . . . . ? C27 C4 C3 C2 95.8(4) . . . . ? C1 C2 C3 C4 22.6(5) . . . . ? C17 C2 C3 C4 144.1(4) . . . . ? C25 C2 C3 C4 -95.1(4) . . . . ? C18 C17 C22 C21 61.0(5) . . . . ? C2 C17 C22 C21 -58.6(5) . . . . ? C6 C5 C10 C9 -3.6(7) . . . . ? N1 C5 C10 C9 178.1(4) . . . . ? C6 C5 C10 C11 171.1(5) . . . . ? N1 C5 C10 C11 -7.2(7) . . . . ? C5 C10 C11 C12 127.5(5) . . . . ? C9 C10 C11 C12 -57.9(6) . . . . ? C5 C10 C11 C13 -109.2(6) . . . . ? C9 C10 C11 C13 65.4(6) . . . . ? C23 C25 C24 C21 -60.2(5) . . . . ? C2 C25 C24 C21 60.6(5) . . . . ? C20 C19 C18 C17 59.7(5) . . . . ? C23 C19 C18 C17 -60.5(5) . . . . ? C22 C17 C18 C19 -59.6(5) . . . . ? C2 C17 C18 C19 62.4(5) . . . . ? C25 C24 C21 C20 60.2(5) . . . . ? C25 C24 C21 C22 -59.5(5) . . . . ? C17 C22 C21 C20 -62.3(5) . . . . ? C17 C22 C21 C24 58.1(5) . . . . ? C5 C6 C7 C8 -0.3(7) . . . . ? C14 C6 C7 C8 175.1(5) . . . . ? C24 C21 C20 C19 -59.7(5) . . . . ? C22 C21 C20 C19 60.5(5) . . . . ? C18 C19 C20 C21 -59.8(5) . . . . ? C23 C19 C20 C21 60.7(5) . . . . ? C6 C7 C8 C9 -1.8(8) . . . . ? C7 C8 C9 C10 1.3(8) . . . . ? C5 C10 C9 C8 1.3(7) . . . . ? C11 C10 C9 C8 -173.7(5) . . . . ? _diffrn_measured_fraction_theta_max 0.998 _diffrn_reflns_theta_full 28.00 _diffrn_measured_fraction_theta_full 0.998 _refine_diff_density_max 2.916 _refine_diff_density_min -1.202 _refine_diff_density_rms 0.173 _iucr_refine_instructions_details ; TITL AlexR19 in P2(1)/n CELL 0.71073 13.1531 16.7616 13.3059 90.000 99.162 90.000 ZERR 4.00 0.0002 0.0002 0.0002 0.000 0.002 0.000 LATT 1 SYMM 1/2 - X, 1/2 + Y, 1/2 - Z SFAC C H N I AU UNIT 108 156 4 12 4 MERG 2 FMAP 2 PLAN 20 BOND BOND $H CONF ACTA SIZE 0.23 0.31 0.35 OMIT -2 56 OMIT 0 4 0 OMIT 0 3 2 OMIT 4 0 4 OMIT -5 2 3 OMIT 3 7 1 OMIT -2 4 2 OMIT 1 6 0 L.S. 8 WGHT 0.026000 19.610001 FVAR 0.99994 AU1 5 0.279312 0.375377 0.371221 11.00000 0.01554 0.01818 = 0.01381 0.00419 0.00254 -0.00003 I3 4 -0.187012 0.232178 0.388661 11.00000 0.02387 0.02425 = 0.04921 0.00046 0.01315 -0.00013 I1 4 0.250894 0.308530 0.538211 11.00000 0.02449 0.02518 = 0.01921 0.00643 0.00380 0.00091 I2 4 0.018549 0.265153 0.454730 11.00000 0.02738 0.01886 = 0.01948 0.00214 0.00887 0.00453 N1 3 0.215431 0.456396 0.180163 11.00000 0.01546 0.00889 = 0.01009 0.00129 0.00108 0.00132 C6 1 0.061675 0.371903 0.164221 11.00000 0.01254 0.01904 = 0.01232 0.00366 0.00072 0.00252 C17 1 0.473718 0.387240 0.201781 11.00000 0.01756 0.01487 = 0.01313 0.00057 0.00576 0.00182 AFIX 13 H17A 2 0.441637 0.341276 0.163690 11.00000 -1.20000 AFIX 0 C2 1 0.393436 0.455413 0.199030 11.00000 0.01213 0.01342 = 0.00958 -0.00052 0.00267 -0.00303 C25 1 0.447806 0.526087 0.262299 11.00000 0.01675 0.01293 = 0.01705 -0.00216 0.00488 -0.00148 AFIX 13 H25A 2 0.398458 0.569710 0.263777 11.00000 -1.20000 AFIX 0 C14 1 0.114191 0.306392 0.112658 11.00000 0.01640 0.01387 = 0.01882 -0.00166 0.00556 -0.00352 AFIX 13 H14A 2 0.180888 0.326494 0.099776 11.00000 -1.20000 AFIX 0 C4 1 0.235217 0.500027 0.084662 11.00000 0.02312 0.01606 = 0.01291 0.00494 0.00450 0.00214 C1 1 0.296788 0.431879 0.240583 11.00000 0.01332 0.01168 = 0.01252 -0.00374 0.00109 0.00207 C5 1 0.111166 0.442389 0.201429 11.00000 0.01356 0.01573 = 0.01051 0.00352 0.00180 0.00597 C23 1 0.539774 0.556255 0.213439 11.00000 0.01782 0.01664 = 0.02411 0.00171 0.00379 -0.00745 AFIX 23 H23A 2 0.515631 0.574547 0.144614 11.00000 -1.20000 H23B 2 0.572803 0.600688 0.252438 11.00000 -1.20000 AFIX 0 C19 1 0.617173 0.487844 0.211693 11.00000 0.01486 0.02647 = 0.02327 0.00211 0.00641 -0.00505 AFIX 13 H19A 2 0.674693 0.506356 0.179157 11.00000 -1.20000 AFIX 0 C3 1 0.348465 0.478786 0.087617 11.00000 0.01905 0.02020 = 0.01110 0.00509 0.00175 -0.00114 AFIX 23 H3A 2 0.385576 0.524097 0.066168 11.00000 -1.20000 H3B 2 0.354931 0.434532 0.042085 11.00000 -1.20000 AFIX 0 C22 1 0.517203 0.361358 0.310539 11.00000 0.01738 0.01706 = 0.01696 0.00238 0.00644 0.00420 AFIX 23 H22A 2 0.567557 0.319307 0.308794 11.00000 -1.20000 H22B 2 0.462142 0.340587 0.343615 11.00000 -1.20000 AFIX 0 C10 1 0.066536 0.498637 0.259888 11.00000 0.02324 0.02498 = 0.01468 0.00177 0.00462 0.00811 C11 1 0.122866 0.569223 0.313387 11.00000 0.04021 0.01990 = 0.01926 -0.00483 0.00468 0.01234 AFIX 13 H11A 2 0.190477 0.572707 0.291601 11.00000 -1.20000 AFIX 0 C27 1 0.216628 0.589674 0.094267 11.00000 0.04018 0.01300 = 0.02081 0.00662 0.00267 0.00360 AFIX 33 H27A 2 0.144337 0.599341 0.091830 11.00000 -1.50000 H27B 2 0.240335 0.617259 0.039154 11.00000 -1.50000 H27C 2 0.253555 0.608633 0.157840 11.00000 -1.50000 AFIX 0 C24 1 0.489157 0.499984 0.371763 11.00000 0.01536 0.01919 = 0.01614 -0.00380 0.00189 -0.00164 AFIX 23 H24A 2 0.521217 0.545049 0.410169 11.00000 -1.20000 H24B 2 0.432689 0.481491 0.404527 11.00000 -1.20000 AFIX 0 C18 1 0.564247 0.417438 0.151274 11.00000 0.02184 0.02391 = 0.01623 0.00026 0.00989 0.00009 AFIX 23 H18A 2 0.613471 0.374646 0.148972 11.00000 -1.20000 H18B 2 0.538946 0.434039 0.081966 11.00000 -1.20000 AFIX 0 C21 1 0.568146 0.432874 0.371063 11.00000 0.01763 0.02327 = 0.01641 -0.00041 0.00328 0.00295 AFIX 13 H21A 2 0.593691 0.416298 0.441168 11.00000 -1.20000 AFIX 0 C7 1 -0.038384 0.360014 0.182868 11.00000 0.01430 0.03164 = 0.02110 0.00807 0.00081 -0.00057 AFIX 43 H7A 2 -0.073559 0.313944 0.158929 11.00000 -1.20000 AFIX 0 C20 1 0.658104 0.461926 0.321192 11.00000 0.01752 0.03141 = 0.02283 -0.00208 0.00449 -0.00176 AFIX 23 H20A 2 0.708107 0.419421 0.320932 11.00000 -1.20000 H20B 2 0.691819 0.506526 0.359291 11.00000 -1.20000 AFIX 0 C8 1 -0.086351 0.415317 0.236213 11.00000 0.01293 0.04273 = 0.02467 0.01137 0.00838 0.00932 AFIX 43 H8A 2 -0.153943 0.406788 0.246031 11.00000 -1.20000 AFIX 0 C26 1 0.167043 0.469195 -0.010176 11.00000 0.02387 0.02490 = 0.01100 0.00401 -0.00040 0.00239 AFIX 137 H26A 2 0.182751 0.414147 -0.020421 11.00000 -1.50000 H26B 2 0.179162 0.499839 -0.068063 11.00000 -1.50000 H26C 2 0.096091 0.474096 -0.002036 11.00000 -1.50000 AFIX 0 C15 1 0.133539 0.233874 0.183907 11.00000 0.04248 0.01412 = 0.03715 0.00078 0.00862 0.00111 AFIX 137 H15A 2 0.176204 0.249478 0.246169 11.00000 -1.50000 H15B 2 0.167509 0.192779 0.151486 11.00000 -1.50000 H15C 2 0.068984 0.214089 0.198552 11.00000 -1.50000 AFIX 0 C9 1 -0.035123 0.483120 0.275137 11.00000 0.02669 0.03503 = 0.02232 0.00733 0.01218 0.01946 AFIX 43 H9A 2 -0.068266 0.519179 0.312058 11.00000 -1.20000 AFIX 0 C16 1 0.051882 0.280522 0.011650 11.00000 0.02521 0.04047 = 0.02903 -0.01414 0.00305 -0.01018 AFIX 137 H16A 2 0.038279 0.326010 -0.032271 11.00000 -1.50000 H16B 2 -0.012092 0.257611 0.023365 11.00000 -1.50000 H16C 2 0.090149 0.241622 -0.019871 11.00000 -1.50000 AFIX 0 C13 1 0.140354 0.556210 0.429162 11.00000 0.05876 0.03298 = 0.01941 -0.00691 -0.00188 0.01582 AFIX 137 H13A 2 0.176668 0.506986 0.445104 11.00000 -1.50000 H13B 2 0.075091 0.553949 0.452665 11.00000 -1.50000 H13C 2 0.180230 0.599564 0.462054 11.00000 -1.50000 AFIX 0 C12 1 0.067015 0.648456 0.287401 11.00000 0.06590 0.02702 = 0.02705 -0.00120 0.00708 0.02004 AFIX 137 H12A 2 0.053077 0.654933 0.214824 11.00000 -1.50000 H12B 2 0.109585 0.691600 0.317027 11.00000 -1.50000 H12C 2 0.003347 0.648536 0.314051 11.00000 -1.50000 HKLF 4 REM AlexR19 in P2(1)/n REM R1 = 0.0293 for 6268 Fo > 4sig(Fo) and 0.0353 for all 6990 data REM 294 parameters refined using 0 restraints END WGHT 0.0263 19.4887 REM Highest difference peak 2.916, deepest hole -1.202, 1-sigma level 0.173 Q1 1 0.2696 0.3252 0.4834 11.00000 0.05 2.91 Q2 1 0.0689 0.2812 0.4559 11.00000 0.05 2.16 Q3 1 0.2184 0.2854 0.5989 11.00000 0.05 1.88 Q4 1 -0.1467 0.2285 0.4274 11.00000 0.05 1.46 Q5 1 0.0197 0.2525 0.4773 11.00000 0.05 1.11 Q6 1 0.0178 0.2419 0.4457 11.00000 0.05 1.03 Q7 1 -0.1747 0.2436 0.3649 11.00000 0.05 0.94 Q8 1 -0.2069 0.2545 0.3977 11.00000 0.05 0.82 Q9 1 -0.1992 0.2122 0.3754 11.00000 0.05 0.81 Q10 1 0.7551 0.5643 0.4636 11.00000 0.05 0.60 Q11 1 -0.1143 0.2392 -0.0545 11.00000 0.05 0.58 Q12 1 0.1196 0.2648 0.1344 11.00000 0.05 0.57 Q13 1 0.4194 0.4890 0.2420 11.00000 0.05 0.55 Q14 1 0.2929 0.4991 0.0788 11.00000 0.05 0.54 Q15 1 0.1371 0.3035 0.4486 11.00000 0.05 0.52 Q16 1 0.2752 0.3939 0.2660 11.00000 0.05 0.49 Q17 1 0.2763 0.2135 0.5066 11.00000 0.05 0.49 Q18 1 -0.1007 0.6895 0.3407 11.00000 0.05 0.49 Q19 1 0.2812 0.2407 0.3602 11.00000 0.05 0.48 Q20 1 0.0128 0.4865 0.4559 11.00000 0.05 0.47 ; data_AdCAACAuBr _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point 'not measured' _chemical_formula_moiety '0.5(C H2 Cl2), C27 H39 Au Br N' _chemical_formula_sum 'C27.5 H40 Au Br Cl N' _chemical_formula_weight 696.95 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' 'Br' 'Br' -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'Au' 'Au' -2.0133 8.8022 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'Cl' 'Cl' 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting 'Triclinic' _symmetry_space_group_name_H-M 'P -1' _symmetry_space_group_name_Hall '-P 1' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 11.1986(4) _cell_length_b 11.8358(4) _cell_length_c 20.6855(8) _cell_angle_alpha 101.567(3) _cell_angle_beta 95.239(4) _cell_angle_gamma 94.139(3) _cell_volume 2663.31(17) _cell_formula_units_Z 4 _cell_measurement_temperature 140(2) _cell_measurement_reflns_used 13137 _cell_measurement_theta_min 2.9727 _cell_measurement_theta_max 32.6549 _exptl_crystal_description 'block' _exptl_crystal_colour 'colorless' _exptl_crystal_size_max 0.41 _exptl_crystal_size_mid 0.35 _exptl_crystal_size_min 0.23 _exptl_crystal_density_meas 'not measured' _exptl_crystal_density_diffrn 1.738 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1372 _exptl_absorpt_coefficient_mu 7.140 _exptl_absorpt_correction_type 'multi-scan' _exptl_absorpt_correction_T_min 0.1578 _exptl_absorpt_correction_T_max 0.2905 _exptl_absorpt_process_details ; CrysAlisPro RED, Oxford Diffraction Ltd., Version 1.171.33.66 Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm. ; _exptl_special_details ; ? ; _diffrn_ambient_temperature 140(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type 'Mo-K\a' _diffrn_radiation_source 'Enhance (Mo) X-ray Source' _diffrn_radiation_monochromator 'graphite' _diffrn_measurement_device_type 'Oxford Diffraction Xcalibur 3/Sapphire3 CCD' _diffrn_measurement_method 'Thin slice \w scans' _diffrn_detector_area_resol_mean 16.0050 _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 45748 _diffrn_reflns_av_R_equivalents 0.0388 _diffrn_reflns_av_sigmaI/netI 0.0394 _diffrn_reflns_limit_h_min -14 _diffrn_reflns_limit_h_max 14 _diffrn_reflns_limit_k_min -15 _diffrn_reflns_limit_k_max 15 _diffrn_reflns_limit_l_min -27 _diffrn_reflns_limit_l_max 27 _diffrn_reflns_theta_min 2.98 _diffrn_reflns_theta_max 28.00 _reflns_number_total 12865 _reflns_number_gt 10658 _reflns_threshold_expression I>2sigma(I) _computing_data_collection ; CrysAlisPro, Agilent Technologies, Version 1.171.36.21 (release 14-08-2012 CrysAlis171 .NET) (compiled Sep 14 2012,17:21:16) ; _computing_cell_refinement ; CrysAlisPro, Agilent Technologies, Version 1.171.36.21 (release 14-08-2012 CrysAlis171 .NET) (compiled Sep 14 2012,17:21:16) ; _computing_data_reduction ; CrysAlisPro, Agilent Technologies, Version 1.171.36.21 (release 14-08-2012 CrysAlis171 .NET) (compiled Sep 14 2012,17:21:16) ; _computing_structure_solution 'SHELXS-97 (Sheldrick, 2008)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 2008)' _computing_molecular_graphics 'ORTEP (Johnson, 1976 and Farrugia, 1997)' _computing_publication_material 'SHELXL-97 (Sheldrick, 2008) and WINGX (Farrugia, 1999)' _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^)+(0.0230P)^2^+2.7000P] 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 12865 _refine_ls_number_parameters 580 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0377 _refine_ls_R_factor_gt 0.0263 _refine_ls_wR_factor_ref 0.0587 _refine_ls_wR_factor_gt 0.0543 _refine_ls_goodness_of_fit_ref 0.977 _refine_ls_restrained_S_all 0.977 _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 Cl1 Cl 0.83786(17) 0.25061(15) 0.98064(8) 0.0791(5) Uani 1 1 d . . . Cl2 Cl 0.7031(2) 0.03862(14) 0.99107(8) 0.0940(7) Uani 1 1 d . . . C6B C 0.1584(3) 0.7303(3) 0.33350(18) 0.0173(7) Uani 1 1 d . . . N1A N 0.6175(2) 0.9899(2) 0.21106(14) 0.0132(6) Uani 1 1 d . . . C10A C 0.6290(3) 1.2033(3) 0.23754(17) 0.0151(7) Uani 1 1 d . . . N1B N 0.1508(2) 0.5173(2) 0.31742(14) 0.0136(6) Uani 1 1 d . . . C1B C 0.2447(3) 0.4716(3) 0.33921(17) 0.0149(7) Uani 1 1 d . . . C14B C 0.1861(3) 0.7492(3) 0.40832(18) 0.0202(8) Uani 1 1 d . . . H14A H 0.1843 0.6731 0.4203 0.024 Uiso 1 1 calc R . . C8A C 0.6983(3) 1.3045(3) 0.34953(19) 0.0216(8) Uani 1 1 d . . . H8AA H 0.7108 1.3735 0.3810 0.026 Uiso 1 1 calc R . . C1A C 0.6916(3) 0.9382(3) 0.17250(17) 0.0137(7) Uani 1 1 d . . . C17A C 0.6923(3) 0.7263(3) 0.17259(18) 0.0175(7) Uani 1 1 d . . . H17A H 0.6869 0.7479 0.2204 0.021 Uiso 1 1 calc R . . C7B C 0.1441(3) 0.8258(3) 0.3048(2) 0.0213(8) Uani 1 1 d . . . H7BA H 0.1434 0.8985 0.3321 0.026 Uiso 1 1 calc R . . C25B C 0.2722(3) 0.2589(3) 0.34167(18) 0.0176(7) Uani 1 1 d . . . H25A H 0.2621 0.2405 0.2930 0.021 Uiso 1 1 calc R . . C11A C 0.5889(3) 1.2109(3) 0.16679(19) 0.0227(8) Uani 1 1 d . . . H11A H 0.5703 1.1320 0.1404 0.027 Uiso 1 1 calc R . . C5A C 0.6507(3) 1.0991(3) 0.25763(18) 0.0151(7) Uani 1 1 d . . . C9B C 0.1372(3) 0.7099(3) 0.19552(19) 0.0211(8) Uani 1 1 d . . . H9BA H 0.1332 0.7050 0.1499 0.025 Uiso 1 1 calc R . . C27A C 0.3952(3) 1.0037(3) 0.1948(2) 0.0231(8) Uani 1 1 d . . . H27A H 0.4079 1.0343 0.1561 0.035 Uiso 1 1 calc R . . H27B H 0.3976 1.0663 0.2325 0.035 Uiso 1 1 calc R . . H27C H 0.3181 0.9596 0.1880 0.035 Uiso 1 1 calc R . . C22B C 0.3640(3) 0.4128(3) 0.46816(18) 0.0210(8) Uani 1 1 d . . . H22A H 0.4004 0.4780 0.4526 0.025 Uiso 1 1 calc R . . H22B H 0.3753 0.4307 0.5163 0.025 Uiso 1 1 calc R . . C24B C 0.4066(3) 0.2759(3) 0.36646(19) 0.0188(7) Uani 1 1 d . . . H24A H 0.4439 0.2060 0.3498 0.023 Uiso 1 1 calc R . . H24B H 0.4449 0.3386 0.3496 0.023 Uiso 1 1 calc R . . C3B C 0.0701(3) 0.3441(3) 0.34009(19) 0.0198(8) Uani 1 1 d . . . H3BA H 0.0586 0.2833 0.3003 0.024 Uiso 1 1 calc R . . H3BB H 0.0234 0.3200 0.3730 0.024 Uiso 1 1 calc R . . C26A C 0.4761(3) 0.8833(3) 0.27039(19) 0.0222(8) Uani 1 1 d . . . H26A H 0.5386 0.8351 0.2790 0.033 Uiso 1 1 calc R . . H26B H 0.3991 0.8394 0.2655 0.033 Uiso 1 1 calc R . . H26C H 0.4795 0.9485 0.3068 0.033 Uiso 1 1 calc R . . C18B C 0.1756(3) 0.2909(3) 0.4714(2) 0.0248(8) Uani 1 1 d . . . H18A H 0.1890 0.3082 0.5195 0.030 Uiso 1 1 calc R . . H18B H 0.0895 0.2780 0.4584 0.030 Uiso 1 1 calc R . . C21B C 0.4257(3) 0.3040(3) 0.44205(19) 0.0216(8) Uani 1 1 d . . . H21A H 0.5122 0.3174 0.4569 0.026 Uiso 1 1 calc R . . C3A C 0.5002(3) 0.8291(3) 0.14679(19) 0.0212(8) Uani 1 1 d . . . H3AA H 0.4580 0.8472 0.1076 0.025 Uiso 1 1 calc R . . H3AB H 0.4628 0.7567 0.1539 0.025 Uiso 1 1 calc R . . C2A C 0.6354(3) 0.8183(3) 0.13734(18) 0.0165(7) Uani 1 1 d . . . C22A C 0.8249(3) 0.7172(3) 0.15992(19) 0.0201(8) Uani 1 1 d . . . H22C H 0.8707 0.7916 0.1773 0.024 Uiso 1 1 calc R . . H22D H 0.8585 0.6609 0.1828 0.024 Uiso 1 1 calc R . . C4A C 0.4937(3) 0.9258(3) 0.20694(18) 0.0158(7) Uani 1 1 d . . . C25A C 0.6518(3) 0.7819(3) 0.06286(18) 0.0187(7) Uani 1 1 d . . . H25B H 0.6193 0.8390 0.0393 0.022 Uiso 1 1 calc R . . C5B C 0.1547(3) 0.6218(3) 0.29027(18) 0.0166(7) Uani 1 1 d . . . C10B C 0.1496(3) 0.6098(3) 0.22109(18) 0.0174(7) Uani 1 1 d . . . C19A C 0.6325(3) 0.5717(3) 0.0703(2) 0.0246(8) Uani 1 1 d . . . H19A H 0.5866 0.4964 0.0526 0.029 Uiso 1 1 calc R . . C14A C 0.7475(3) 0.9880(3) 0.34025(19) 0.0208(8) Uani 1 1 d . . . H14B H 0.7174 0.9221 0.3042 0.025 Uiso 1 1 calc R . . C7A C 0.7251(3) 1.2018(3) 0.36721(19) 0.0212(8) Uani 1 1 d . . . H7AA H 0.7578 1.2027 0.4103 0.025 Uiso 1 1 calc R . . C20A C 0.7642(3) 0.5630(3) 0.0585(2) 0.0270(9) Uani 1 1 d . . . H20A H 0.7706 0.5395 0.0113 0.032 Uiso 1 1 calc R . . H20B H 0.7972 0.5053 0.0805 0.032 Uiso 1 1 calc R . . C4B C 0.0295(3) 0.4568(3) 0.32443(19) 0.0203(8) Uani 1 1 d . . . C17B C 0.2291(3) 0.3944(3) 0.44425(18) 0.0183(7) Uani 1 1 d . . . H17B H 0.1906 0.4641 0.4621 0.022 Uiso 1 1 calc R . . C2B C 0.2056(3) 0.3664(3) 0.36707(18) 0.0155(7) Uani 1 1 d . . . C23B C 0.2168(3) 0.1553(3) 0.3680(2) 0.0250(9) Uani 1 1 d . . . H23A H 0.1314 0.1413 0.3530 0.030 Uiso 1 1 calc R . . H23B H 0.2548 0.0860 0.3507 0.030 Uiso 1 1 calc R . . C13B C 0.2923(3) 0.5079(4) 0.1503(2) 0.0304(9) Uani 1 1 d . . . H13A H 0.3523 0.5247 0.1880 0.046 Uiso 1 1 calc R . . H13B H 0.2977 0.5691 0.1262 0.046 Uiso 1 1 calc R . . H13C H 0.3055 0.4362 0.1219 0.046 Uiso 1 1 calc R . . C9A C 0.6534(3) 1.3048(3) 0.2855(2) 0.0219(8) Uani 1 1 d . . . H9AA H 0.6389 1.3750 0.2740 0.026 Uiso 1 1 calc R . . C21A C 0.8349(3) 0.6809(3) 0.0858(2) 0.0236(8) Uani 1 1 d . . . H21B H 0.9197 0.6757 0.0784 0.028 Uiso 1 1 calc R . . C6A C 0.7038(3) 1.0969(3) 0.32124(18) 0.0162(7) Uani 1 1 d . . . C8B C 0.1310(3) 0.8157(3) 0.2372(2) 0.0213(8) Uani 1 1 d . . . H8BA H 0.1178 0.8805 0.2194 0.026 Uiso 1 1 calc R . . C19B C 0.2356(3) 0.1821(3) 0.4437(2) 0.0264(9) Uani 1 1 d . . . H19B H 0.1995 0.1167 0.4600 0.032 Uiso 1 1 calc R . . C24A C 0.5817(3) 0.6631(3) 0.0348(2) 0.0257(8) Uani 1 1 d . . . H24C H 0.5882 0.6408 -0.0124 0.031 Uiso 1 1 calc R . . H24D H 0.4972 0.6675 0.0410 0.031 Uiso 1 1 calc R . . C23A C 0.7832(3) 0.7712(3) 0.05029(19) 0.0232(8) Uani 1 1 d . . . H23C H 0.8296 0.8455 0.0665 0.028 Uiso 1 1 calc R . . H23D H 0.7885 0.7483 0.0030 0.028 Uiso 1 1 calc R . . C15B C 0.3132(3) 0.8098(3) 0.4291(2) 0.0274(9) Uani 1 1 d . . . H15A H 0.3694 0.7672 0.4040 0.041 Uiso 1 1 calc R . . H15B H 0.3345 0.8134 0.4756 0.041 Uiso 1 1 calc R . . H15C H 0.3156 0.8869 0.4209 0.041 Uiso 1 1 calc R . . C18A C 0.6248(3) 0.6067(3) 0.1447(2) 0.0227(8) Uani 1 1 d . . . H18C H 0.6596 0.5500 0.1668 0.027 Uiso 1 1 calc R . . H18D H 0.5410 0.6085 0.1530 0.027 Uiso 1 1 calc R . . C20B C 0.3704(3) 0.2017(3) 0.4683(2) 0.0276(9) Uani 1 1 d . . . H20C H 0.4095 0.1325 0.4522 0.033 Uiso 1 1 calc R . . H20D H 0.3817 0.2185 0.5164 0.033 Uiso 1 1 calc R . . C16B C 0.0935(3) 0.8183(3) 0.4458(2) 0.0271(9) Uani 1 1 d . . . H16A H 0.0140 0.7817 0.4301 0.041 Uiso 1 1 calc R . . H16B H 0.0993 0.8958 0.4383 0.041 Uiso 1 1 calc R . . H16C H 0.1095 0.8203 0.4925 0.041 Uiso 1 1 calc R . . C26B C -0.0292(3) 0.5300(3) 0.3799(2) 0.0285(9) Uani 1 1 d . . . H26D H 0.0255 0.5469 0.4199 0.043 Uiso 1 1 calc R . . H26E H -0.1016 0.4881 0.3873 0.043 Uiso 1 1 calc R . . H26F H -0.0483 0.6010 0.3675 0.043 Uiso 1 1 calc R . . C27B C -0.0539(3) 0.4347(3) 0.2602(2) 0.0257(9) Uani 1 1 d . . . H27D H -0.0169 0.3878 0.2255 0.039 Uiso 1 1 calc R . . H27E H -0.0687 0.5072 0.2483 0.039 Uiso 1 1 calc R . . H27F H -0.1287 0.3951 0.2660 0.039 Uiso 1 1 calc R . . C11B C 0.1671(3) 0.4977(3) 0.17386(18) 0.0212(8) Uani 1 1 d . . . H11B H 0.1642 0.4354 0.1987 0.025 Uiso 1 1 calc R . . C16A C 0.7033(4) 0.9637(4) 0.4044(2) 0.0294(9) Uani 1 1 d . . . H16D H 0.6173 0.9644 0.4018 0.044 Uiso 1 1 calc R . . H16E H 0.7399 1.0223 0.4414 0.044 Uiso 1 1 calc R . . H16F H 0.7249 0.8892 0.4104 0.044 Uiso 1 1 calc R . . C15A C 0.8857(3) 0.9966(4) 0.3466(2) 0.0332(10) Uani 1 1 d . . . H15D H 0.9132 1.0108 0.3061 0.050 Uiso 1 1 calc R . . H15E H 0.9129 0.9253 0.3550 0.050 Uiso 1 1 calc R . . H15F H 0.9173 1.0591 0.3827 0.050 Uiso 1 1 calc R . . C13A C 0.6914(4) 1.2703(3) 0.1377(2) 0.0303(9) Uani 1 1 d . . . H13D H 0.7609 1.2278 0.1396 0.045 Uiso 1 1 calc R . . H13E H 0.7109 1.3479 0.1629 0.045 Uiso 1 1 calc R . . H13F H 0.6663 1.2725 0.0924 0.045 Uiso 1 1 calc R . . C12B C 0.0714(4) 0.4643(4) 0.1143(2) 0.0303(9) Uani 1 1 d . . . H12A H -0.0072 0.4643 0.1294 0.046 Uiso 1 1 calc R . . H12B H 0.0819 0.3884 0.0898 0.046 Uiso 1 1 calc R . . H12C H 0.0791 0.5191 0.0861 0.046 Uiso 1 1 calc R . . C12A C 0.4752(4) 1.2759(4) 0.1617(2) 0.0372(11) Uani 1 1 d . . . H12D H 0.4137 1.2423 0.1834 0.056 Uiso 1 1 calc R . . H12E H 0.4468 1.2700 0.1158 0.056 Uiso 1 1 calc R . . H12F H 0.4942 1.3560 0.1828 0.056 Uiso 1 1 calc R . . C1S C 0.8466(6) 0.1084(6) 0.9881(3) 0.088(2) Uani 1 1 d . . . H1SA H 0.8979 0.1066 1.0282 0.105 Uiso 1 1 calc R . . H1SB H 0.8829 0.0669 0.9506 0.105 Uiso 1 1 calc R . . Au1A Au 0.854916(11) 1.015381(11) 0.167898(7) 0.01547(4) Uani 1 1 d . . . Au1B Au 0.411666(11) 0.541297(11) 0.335129(7) 0.01393(4) Uani 1 1 d . . . Br1B Br 0.61471(3) 0.62262(3) 0.333042(19) 0.01956(8) Uani 1 1 d . . . Br1A Br 1.05041(3) 1.10888(3) 0.16042(2) 0.02897(9) Uani 1 1 d . . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Cl1 0.1061(13) 0.0825(12) 0.0550(10) 0.0267(9) 0.0314(10) -0.0115(10) Cl2 0.185(2) 0.0482(9) 0.0413(9) 0.0166(7) -0.0141(11) -0.0295(11) C6B 0.0122(16) 0.0202(18) 0.0189(19) 0.0024(15) 0.0025(14) 0.0013(13) N1A 0.0142(13) 0.0127(13) 0.0120(14) 0.0019(12) -0.0004(11) -0.0004(11) C10A 0.0139(15) 0.0157(16) 0.0158(18) 0.0027(14) 0.0035(13) 0.0018(13) N1B 0.0128(13) 0.0138(14) 0.0141(15) 0.0032(12) 0.0026(11) -0.0018(11) C1B 0.0184(16) 0.0135(16) 0.0101(16) -0.0043(14) 0.0025(13) 0.0013(13) C14B 0.0211(17) 0.0177(18) 0.020(2) 0.0001(15) 0.0013(15) 0.0007(14) C8A 0.0207(18) 0.0169(18) 0.024(2) -0.0055(16) 0.0106(16) -0.0038(14) C1A 0.0204(17) 0.0114(15) 0.0104(16) 0.0046(13) 0.0017(13) 0.0024(13) C17A 0.0208(17) 0.0118(16) 0.0187(19) 0.0025(14) -0.0019(14) -0.0001(13) C7B 0.0147(16) 0.0165(17) 0.032(2) 0.0056(16) 0.0011(16) 0.0003(14) C25B 0.0233(18) 0.0144(17) 0.0151(18) 0.0031(14) 0.0022(15) 0.0012(14) C11A 0.030(2) 0.0169(18) 0.023(2) 0.0052(16) 0.0023(16) 0.0057(15) C5A 0.0116(15) 0.0143(16) 0.0184(18) 0.0004(14) 0.0038(13) -0.0003(13) C9B 0.0152(17) 0.031(2) 0.020(2) 0.0127(17) -0.0001(14) 0.0036(15) C27A 0.0153(17) 0.026(2) 0.028(2) 0.0054(17) 0.0037(16) 0.0053(15) C22B 0.0233(18) 0.0248(19) 0.0150(18) 0.0080(16) -0.0025(15) -0.0032(15) C24B 0.0191(17) 0.0142(17) 0.025(2) 0.0074(15) 0.0046(15) 0.0032(13) C3B 0.0155(16) 0.0201(18) 0.024(2) 0.0068(16) 0.0026(15) -0.0028(14) C26A 0.0165(17) 0.0253(19) 0.027(2) 0.0106(17) 0.0065(15) 0.0005(14) C18B 0.0249(19) 0.032(2) 0.021(2) 0.0133(18) 0.0071(16) -0.0017(16) C21B 0.0162(17) 0.026(2) 0.025(2) 0.0126(17) -0.0009(15) -0.0005(14) C3A 0.0166(17) 0.0169(17) 0.027(2) -0.0002(16) -0.0011(15) -0.0002(14) C2A 0.0161(16) 0.0139(16) 0.0181(18) 0.0011(14) 0.0004(14) 0.0006(13) C22A 0.0190(17) 0.0150(17) 0.026(2) 0.0033(16) 0.0002(15) 0.0024(14) C4A 0.0134(16) 0.0148(16) 0.0184(18) 0.0030(14) -0.0002(14) -0.0009(13) C25A 0.0230(18) 0.0167(17) 0.0141(18) 0.0006(15) -0.0037(14) 0.0018(14) C5B 0.0101(15) 0.0178(17) 0.023(2) 0.0077(15) 0.0008(14) 0.0015(13) C10B 0.0110(15) 0.0224(18) 0.0182(19) 0.0032(15) 0.0004(14) 0.0008(13) C19A 0.0262(19) 0.0147(17) 0.028(2) -0.0038(16) -0.0001(17) -0.0026(15) C14A 0.0219(18) 0.0226(19) 0.0174(19) 0.0043(16) -0.0010(15) 0.0022(15) C7A 0.0202(18) 0.0256(19) 0.0166(19) 0.0016(16) 0.0039(15) -0.0019(15) C20A 0.030(2) 0.0192(19) 0.029(2) -0.0026(17) 0.0063(18) 0.0034(16) C4B 0.0124(16) 0.0222(19) 0.027(2) 0.0093(17) 0.0020(15) -0.0039(14) C17B 0.0224(18) 0.0164(17) 0.0162(18) 0.0045(15) 0.0035(15) -0.0018(14) C2B 0.0156(16) 0.0132(16) 0.0177(18) 0.0050(14) 0.0012(14) -0.0025(13) C23B 0.027(2) 0.0154(18) 0.034(2) 0.0098(17) 0.0022(17) -0.0023(15) C13B 0.024(2) 0.044(3) 0.025(2) 0.006(2) 0.0050(17) 0.0105(18) C9A 0.0175(17) 0.0169(17) 0.034(2) 0.0080(17) 0.0093(16) 0.0016(14) C21A 0.0194(18) 0.0224(19) 0.029(2) 0.0012(17) 0.0061(16) 0.0062(15) C6A 0.0141(16) 0.0185(17) 0.0156(18) 0.0029(15) 0.0021(14) -0.0007(13) C8B 0.0165(17) 0.0210(18) 0.030(2) 0.0133(17) 0.0018(15) 0.0009(14) C19B 0.027(2) 0.025(2) 0.032(2) 0.0182(18) 0.0048(18) -0.0039(16) C24A 0.030(2) 0.024(2) 0.020(2) -0.0010(17) -0.0031(16) 0.0013(16) C23A 0.028(2) 0.0231(19) 0.018(2) 0.0018(16) 0.0065(16) 0.0034(16) C15B 0.0248(19) 0.026(2) 0.026(2) -0.0036(18) 0.0005(17) -0.0006(16) C18A 0.0219(18) 0.0149(17) 0.030(2) 0.0032(16) 0.0016(16) -0.0013(14) C20B 0.029(2) 0.028(2) 0.030(2) 0.0184(19) 0.0006(18) -0.0004(17) C16B 0.027(2) 0.028(2) 0.025(2) 0.0024(18) 0.0012(17) 0.0045(16) C26B 0.0179(18) 0.023(2) 0.044(3) 0.0029(19) 0.0082(18) -0.0030(15) C27B 0.0121(16) 0.032(2) 0.033(2) 0.0112(19) -0.0025(16) -0.0050(15) C11B 0.0205(18) 0.026(2) 0.0163(19) 0.0032(16) 0.0006(15) 0.0035(15) C16A 0.039(2) 0.030(2) 0.020(2) 0.0090(18) 0.0006(18) 0.0008(18) C15A 0.030(2) 0.047(3) 0.027(2) 0.013(2) 0.0020(18) 0.0134(19) C13A 0.045(2) 0.025(2) 0.025(2) 0.0124(18) 0.0088(19) 0.0071(18) C12B 0.030(2) 0.036(2) 0.022(2) 0.0009(19) -0.0034(17) 0.0033(18) C12A 0.039(2) 0.037(3) 0.041(3) 0.016(2) 0.002(2) 0.017(2) C1S 0.120(6) 0.102(6) 0.038(4) -0.005(4) -0.011(4) 0.059(5) Au1A 0.01521(7) 0.01425(7) 0.01624(7) 0.00173(5) 0.00268(5) -0.00042(5) Au1B 0.01248(6) 0.01368(7) 0.01634(7) 0.00544(5) 0.00147(5) -0.00045(5) Br1B 0.01498(16) 0.01804(17) 0.0262(2) 0.00647(15) 0.00388(14) -0.00237(13) Br1A 0.02068(18) 0.0281(2) 0.0357(2) 0.00169(18) 0.00843(17) -0.00674(15) _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 Cl1 C1S 1.730(7) . ? Cl2 C1S 1.765(8) . ? C6B C7B 1.390(5) . ? C6B C5B 1.406(5) . ? C6B C14B 1.518(5) . ? N1A C1A 1.303(4) . ? N1A C5A 1.450(4) . ? N1A C4A 1.519(4) . ? C10A C9A 1.388(5) . ? C10A C5A 1.408(5) . ? C10A C11A 1.513(5) . ? N1B C1B 1.302(4) . ? N1B C5B 1.457(4) . ? N1B C4B 1.522(4) . ? C1B C2B 1.526(4) . ? C1B Au1B 2.004(3) . ? C14B C15B 1.531(5) . ? C14B C16B 1.536(5) . ? C14B H14A 0.9800 . ? C8A C9A 1.373(5) . ? C8A C7A 1.383(5) . ? C8A H8AA 0.9300 . ? C1A C2A 1.521(5) . ? C1A Au1A 2.004(3) . ? C17A C18A 1.533(5) . ? C17A C22A 1.539(5) . ? C17A C2A 1.567(5) . ? C17A H17A 0.9800 . ? C7B C8B 1.373(5) . ? C7B H7BA 0.9300 . ? C25B C24B 1.531(5) . ? C25B C2B 1.547(5) . ? C25B C23B 1.550(4) . ? C25B H25A 0.9800 . ? C11A C13A 1.534(5) . ? C11A C12A 1.541(5) . ? C11A H11A 0.9800 . ? C5A C6A 1.400(5) . ? C9B C8B 1.381(5) . ? C9B C10B 1.402(5) . ? C9B H9BA 0.9300 . ? C27A C4A 1.523(5) . ? C27A H27A 0.9600 . ? C27A H27B 0.9600 . ? C27A H27C 0.9600 . ? C22B C21B 1.532(5) . ? C22B C17B 1.532(5) . ? C22B H22A 0.9700 . ? C22B H22B 0.9700 . ? C24B C21B 1.523(5) . ? C24B H24A 0.9700 . ? C24B H24B 0.9700 . ? C3B C4B 1.524(5) . ? C3B C2B 1.553(5) . ? C3B H3BA 0.9700 . ? C3B H3BB 0.9700 . ? C26A C4A 1.521(5) . ? C26A H26A 0.9600 . ? C26A H26B 0.9600 . ? C26A H26C 0.9600 . ? C18B C19B 1.529(5) . ? C18B C17B 1.551(4) . ? C18B H18A 0.9700 . ? C18B H18B 0.9700 . ? C21B C20B 1.537(5) . ? C21B H21A 0.9800 . ? C3A C4A 1.523(5) . ? C3A C2A 1.556(5) . ? C3A H3AA 0.9700 . ? C3A H3AB 0.9700 . ? C2A C25A 1.546(5) . ? C22A C21A 1.525(5) . ? C22A H22C 0.9700 . ? C22A H22D 0.9700 . ? C25A C23A 1.527(5) . ? C25A C24A 1.537(5) . ? C25A H25B 0.9800 . ? C5B C10B 1.405(5) . ? C10B C11B 1.518(5) . ? C19A C20A 1.524(5) . ? C19A C18A 1.524(5) . ? C19A C24A 1.537(5) . ? C19A H19A 0.9800 . ? C14A C6A 1.521(5) . ? C14A C16A 1.531(5) . ? C14A C15A 1.535(5) . ? C14A H14B 0.9800 . ? C7A C6A 1.395(5) . ? C7A H7AA 0.9300 . ? C20A C21A 1.528(5) . ? C20A H20A 0.9700 . ? C20A H20B 0.9700 . ? C4B C27B 1.519(5) . ? C4B C26B 1.523(5) . ? C17B C2B 1.558(5) . ? C17B H17B 0.9800 . ? C23B C19B 1.527(6) . ? C23B H23A 0.9700 . ? C23B H23B 0.9700 . ? C13B C11B 1.531(5) . ? C13B H13A 0.9600 . ? C13B H13B 0.9600 . ? C13B H13C 0.9600 . ? C9A H9AA 0.9300 . ? C21A C23A 1.531(5) . ? C21A H21B 0.9800 . ? C8B H8BA 0.9300 . ? C19B C20B 1.534(5) . ? C19B H19B 0.9800 . ? C24A H24C 0.9700 . ? C24A H24D 0.9700 . ? C23A H23C 0.9700 . ? C23A H23D 0.9700 . ? C15B H15A 0.9600 . ? C15B H15B 0.9600 . ? C15B H15C 0.9600 . ? C18A H18C 0.9700 . ? C18A H18D 0.9700 . ? C20B H20C 0.9700 . ? C20B H20D 0.9700 . ? C16B H16A 0.9600 . ? C16B H16B 0.9600 . ? C16B H16C 0.9600 . ? C26B H26D 0.9600 . ? C26B H26E 0.9600 . ? C26B H26F 0.9600 . ? C27B H27D 0.9600 . ? C27B H27E 0.9600 . ? C27B H27F 0.9600 . ? C11B C12B 1.525(5) . ? C11B H11B 0.9800 . ? C16A H16D 0.9600 . ? C16A H16E 0.9600 . ? C16A H16F 0.9600 . ? C15A H15D 0.9600 . ? C15A H15E 0.9600 . ? C15A H15F 0.9600 . ? C13A H13D 0.9600 . ? C13A H13E 0.9600 . ? C13A H13F 0.9600 . ? C12B H12A 0.9600 . ? C12B H12B 0.9600 . ? C12B H12C 0.9600 . ? C12A H12D 0.9600 . ? C12A H12E 0.9600 . ? C12A H12F 0.9600 . ? C1S H1SA 0.9700 . ? C1S H1SB 0.9700 . ? Au1A Br1A 2.4129(4) . ? Au1B Br1B 2.4119(3) . ? 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 C7B C6B C5B 117.2(3) . . ? C7B C6B C14B 119.0(3) . . ? C5B C6B C14B 123.7(3) . . ? C1A N1A C5A 123.2(3) . . ? C1A N1A C4A 115.7(3) . . ? C5A N1A C4A 121.0(3) . . ? C9A C10A C5A 116.9(3) . . ? C9A C10A C11A 119.0(3) . . ? C5A C10A C11A 123.9(3) . . ? C1B N1B C5B 125.0(3) . . ? C1B N1B C4B 115.5(3) . . ? C5B N1B C4B 119.4(3) . . ? N1B C1B C2B 110.2(3) . . ? N1B C1B Au1B 120.9(2) . . ? C2B C1B Au1B 128.9(2) . . ? C6B C14B C15B 109.5(3) . . ? C6B C14B C16B 112.6(3) . . ? C15B C14B C16B 110.6(3) . . ? C6B C14B H14A 108.0 . . ? C15B C14B H14A 108.0 . . ? C16B C14B H14A 108.0 . . ? C9A C8A C7A 120.1(3) . . ? C9A C8A H8AA 119.9 . . ? C7A C8A H8AA 119.9 . . ? N1A C1A C2A 110.0(3) . . ? N1A C1A Au1A 120.7(2) . . ? C2A C1A Au1A 129.2(2) . . ? C18A C17A C22A 107.3(3) . . ? C18A C17A C2A 109.7(3) . . ? C22A C17A C2A 111.1(3) . . ? C18A C17A H17A 109.6 . . ? C22A C17A H17A 109.6 . . ? C2A C17A H17A 109.6 . . ? C8B C7B C6B 121.7(3) . . ? C8B C7B H7BA 119.2 . . ? C6B C7B H7BA 119.2 . . ? C24B C25B C2B 112.7(3) . . ? C24B C25B C23B 107.2(3) . . ? C2B C25B C23B 108.5(3) . . ? C24B C25B H25A 109.4 . . ? C2B C25B H25A 109.4 . . ? C23B C25B H25A 109.4 . . ? C10A C11A C13A 109.9(3) . . ? C10A C11A C12A 112.2(3) . . ? C13A C11A C12A 110.0(3) . . ? C10A C11A H11A 108.2 . . ? C13A C11A H11A 108.2 . . ? C12A C11A H11A 108.2 . . ? C6A C5A C10A 122.3(3) . . ? C6A C5A N1A 118.4(3) . . ? C10A C5A N1A 119.3(3) . . ? C8B C9B C10B 120.8(3) . . ? C8B C9B H9BA 119.6 . . ? C10B C9B H9BA 119.6 . . ? C4A C27A H27A 109.5 . . ? C4A C27A H27B 109.5 . . ? H27A C27A H27B 109.5 . . ? C4A C27A H27C 109.5 . . ? H27A C27A H27C 109.5 . . ? H27B C27A H27C 109.5 . . ? C21B C22B C17B 110.5(3) . . ? C21B C22B H22A 109.6 . . ? C17B C22B H22A 109.6 . . ? C21B C22B H22B 109.6 . . ? C17B C22B H22B 109.6 . . ? H22A C22B H22B 108.1 . . ? C21B C24B C25B 110.8(3) . . ? C21B C24B H24A 109.5 . . ? C25B C24B H24A 109.5 . . ? C21B C24B H24B 109.5 . . ? C25B C24B H24B 109.5 . . ? H24A C24B H24B 108.1 . . ? C4B C3B C2B 107.7(3) . . ? C4B C3B H3BA 110.2 . . ? C2B C3B H3BA 110.2 . . ? C4B C3B H3BB 110.2 . . ? C2B C3B H3BB 110.2 . . ? H3BA C3B H3BB 108.5 . . ? C4A C26A H26A 109.5 . . ? C4A C26A H26B 109.5 . . ? H26A C26A H26B 109.5 . . ? C4A C26A H26C 109.5 . . ? H26A C26A H26C 109.5 . . ? H26B C26A H26C 109.5 . . ? C19B C18B C17B 109.6(3) . . ? C19B C18B H18A 109.7 . . ? C17B C18B H18A 109.7 . . ? C19B C18B H18B 109.7 . . ? C17B C18B H18B 109.7 . . ? H18A C18B H18B 108.2 . . ? C24B C21B C22B 109.2(3) . . ? C24B C21B C20B 109.2(3) . . ? C22B C21B C20B 109.5(3) . . ? C24B C21B H21A 109.6 . . ? C22B C21B H21A 109.6 . . ? C20B C21B H21A 109.6 . . ? C4A C3A C2A 107.7(3) . . ? C4A C3A H3AA 110.2 . . ? C2A C3A H3AA 110.2 . . ? C4A C3A H3AB 110.2 . . ? C2A C3A H3AB 110.2 . . ? H3AA C3A H3AB 108.5 . . ? C1A C2A C25A 116.2(3) . . ? C1A C2A C3A 101.3(3) . . ? C25A C2A C3A 110.5(3) . . ? C1A C2A C17A 108.7(3) . . ? C25A C2A C17A 106.8(3) . . ? C3A C2A C17A 113.5(3) . . ? C21A C22A C17A 110.4(3) . . ? C21A C22A H22C 109.6 . . ? C17A C22A H22C 109.6 . . ? C21A C22A H22D 109.6 . . ? C17A C22A H22D 109.6 . . ? H22C C22A H22D 108.1 . . ? N1A C4A C26A 111.3(3) . . ? N1A C4A C27A 110.7(3) . . ? C26A C4A C27A 108.8(3) . . ? N1A C4A C3A 99.9(3) . . ? C26A C4A C3A 114.0(3) . . ? C27A C4A C3A 112.0(3) . . ? C23A C25A C24A 107.6(3) . . ? C23A C25A C2A 113.0(3) . . ? C24A C25A C2A 108.8(3) . . ? C23A C25A H25B 109.1 . . ? C24A C25A H25B 109.1 . . ? C2A C25A H25B 109.1 . . ? C10B C5B C6B 122.3(3) . . ? C10B C5B N1B 118.4(3) . . ? C6B C5B N1B 119.3(3) . . ? C9B C10B C5B 117.3(3) . . ? C9B C10B C11B 118.8(3) . . ? C5B C10B C11B 123.7(3) . . ? C20A C19A C18A 108.8(3) . . ? C20A C19A C24A 109.1(3) . . ? C18A C19A C24A 110.2(3) . . ? C20A C19A H19A 109.6 . . ? C18A C19A H19A 109.6 . . ? C24A C19A H19A 109.6 . . ? C6A C14A C16A 113.8(3) . . ? C6A C14A C15A 109.6(3) . . ? C16A C14A C15A 109.5(3) . . ? C6A C14A H14B 107.9 . . ? C16A C14A H14B 107.9 . . ? C15A C14A H14B 107.9 . . ? C8A C7A C6A 120.8(4) . . ? C8A C7A H7AA 119.6 . . ? C6A C7A H7AA 119.6 . . ? C19A C20A C21A 109.2(3) . . ? C19A C20A H20A 109.8 . . ? C21A C20A H20A 109.8 . . ? C19A C20A H20B 109.8 . . ? C21A C20A H20B 109.8 . . ? H20A C20A H20B 108.3 . . ? C27B C4B N1B 111.7(3) . . ? C27B C4B C26B 109.8(3) . . ? N1B C4B C26B 109.7(3) . . ? C27B C4B C3B 111.4(3) . . ? N1B C4B C3B 99.8(3) . . ? C26B C4B C3B 114.2(3) . . ? C22B C17B C18B 107.2(3) . . ? C22B C17B C2B 111.7(3) . . ? C18B C17B C2B 109.3(3) . . ? C22B C17B H17B 109.5 . . ? C18B C17B H17B 109.5 . . ? C2B C17B H17B 109.5 . . ? C1B C2B C25B 113.4(3) . . ? C1B C2B C3B 101.6(3) . . ? C25B C2B C3B 110.3(3) . . ? C1B C2B C17B 110.6(3) . . ? C25B C2B C17B 107.2(3) . . ? C3B C2B C17B 113.9(3) . . ? C19B C23B C25B 109.6(3) . . ? C19B C23B H23A 109.8 . . ? C25B C23B H23A 109.8 . . ? C19B C23B H23B 109.8 . . ? C25B C23B H23B 109.8 . . ? H23A C23B H23B 108.2 . . ? C11B C13B H13A 109.5 . . ? C11B C13B H13B 109.5 . . ? H13A C13B H13B 109.5 . . ? C11B C13B H13C 109.5 . . ? H13A C13B H13C 109.5 . . ? H13B C13B H13C 109.5 . . ? C8A C9A C10A 121.9(3) . . ? C8A C9A H9AA 119.1 . . ? C10A C9A H9AA 119.1 . . ? C22A C21A C20A 109.6(3) . . ? C22A C21A C23A 109.1(3) . . ? C20A C21A C23A 109.5(3) . . ? C22A C21A H21B 109.5 . . ? C20A C21A H21B 109.5 . . ? C23A C21A H21B 109.5 . . ? C7A C6A C5A 117.6(3) . . ? C7A C6A C14A 119.2(3) . . ? C5A C6A C14A 123.0(3) . . ? C7B C8B C9B 120.4(3) . . ? C7B C8B H8BA 119.8 . . ? C9B C8B H8BA 119.8 . . ? C23B C19B C18B 110.1(3) . . ? C23B C19B C20B 110.4(3) . . ? C18B C19B C20B 108.9(3) . . ? C23B C19B H19B 109.1 . . ? C18B C19B H19B 109.1 . . ? C20B C19B H19B 109.1 . . ? C25A C24A C19A 110.0(3) . . ? C25A C24A H24C 109.7 . . ? C19A C24A H24C 109.7 . . ? C25A C24A H24D 109.7 . . ? C19A C24A H24D 109.7 . . ? H24C C24A H24D 108.2 . . ? C25A C23A C21A 109.9(3) . . ? C25A C23A H23C 109.7 . . ? C21A C23A H23C 109.7 . . ? C25A C23A H23D 109.7 . . ? C21A C23A H23D 109.7 . . ? H23C C23A H23D 108.2 . . ? C14B C15B H15A 109.5 . . ? C14B C15B H15B 109.5 . . ? H15A C15B H15B 109.5 . . ? C14B C15B H15C 109.5 . . ? H15A C15B H15C 109.5 . . ? H15B C15B H15C 109.5 . . ? C19A C18A C17A 110.3(3) . . ? C19A C18A H18C 109.6 . . ? C17A C18A H18C 109.6 . . ? C19A C18A H18D 109.6 . . ? C17A C18A H18D 109.6 . . ? H18C C18A H18D 108.1 . . ? C19B C20B C21B 108.4(3) . . ? C19B C20B H20C 110.0 . . ? C21B C20B H20C 110.0 . . ? C19B C20B H20D 110.0 . . ? C21B C20B H20D 110.0 . . ? H20C C20B H20D 108.4 . . ? C14B C16B H16A 109.5 . . ? C14B C16B H16B 109.5 . . ? H16A C16B H16B 109.5 . . ? C14B C16B H16C 109.5 . . ? H16A C16B H16C 109.5 . . ? H16B C16B H16C 109.5 . . ? C4B C26B H26D 109.5 . . ? C4B C26B H26E 109.5 . . ? H26D C26B H26E 109.5 . . ? C4B C26B H26F 109.5 . . ? H26D C26B H26F 109.5 . . ? H26E C26B H26F 109.5 . . ? C4B C27B H27D 109.5 . . ? C4B C27B H27E 109.5 . . ? H27D C27B H27E 109.5 . . ? C4B C27B H27F 109.5 . . ? H27D C27B H27F 109.5 . . ? H27E C27B H27F 109.5 . . ? C10B C11B C12B 114.0(3) . . ? C10B C11B C13B 108.9(3) . . ? C12B C11B C13B 110.0(3) . . ? C10B C11B H11B 107.9 . . ? C12B C11B H11B 107.9 . . ? C13B C11B H11B 107.9 . . ? C14A C16A H16D 109.5 . . ? C14A C16A H16E 109.5 . . ? H16D C16A H16E 109.5 . . ? C14A C16A H16F 109.5 . . ? H16D C16A H16F 109.5 . . ? H16E C16A H16F 109.5 . . ? C14A C15A H15D 109.5 . . ? C14A C15A H15E 109.5 . . ? H15D C15A H15E 109.5 . . ? C14A C15A H15F 109.5 . . ? H15D C15A H15F 109.5 . . ? H15E C15A H15F 109.5 . . ? C11A C13A H13D 109.5 . . ? C11A C13A H13E 109.5 . . ? H13D C13A H13E 109.5 . . ? C11A C13A H13F 109.5 . . ? H13D C13A H13F 109.5 . . ? H13E C13A H13F 109.5 . . ? C11B C12B H12A 109.5 . . ? C11B C12B H12B 109.5 . . ? H12A C12B H12B 109.5 . . ? C11B C12B H12C 109.5 . . ? H12A C12B H12C 109.5 . . ? H12B C12B H12C 109.5 . . ? C11A C12A H12D 109.5 . . ? C11A C12A H12E 109.5 . . ? H12D C12A H12E 109.5 . . ? C11A C12A H12F 109.5 . . ? H12D C12A H12F 109.5 . . ? H12E C12A H12F 109.5 . . ? Cl1 C1S Cl2 111.5(4) . . ? Cl1 C1S H1SA 109.3 . . ? Cl2 C1S H1SA 109.3 . . ? Cl1 C1S H1SB 109.3 . . ? Cl2 C1S H1SB 109.3 . . ? H1SA C1S H1SB 108.0 . . ? C1A Au1A Br1A 178.97(9) . . ? C1B Au1B Br1B 178.24(10) . . ? 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 C5B N1B C1B C2B 177.1(3) . . . . ? C4B N1B C1B C2B -0.3(4) . . . . ? C5B N1B C1B Au1B -1.7(5) . . . . ? C4B N1B C1B Au1B -179.1(2) . . . . ? C7B C6B C14B C15B -68.8(4) . . . . ? C5B C6B C14B C15B 106.4(4) . . . . ? C7B C6B C14B C16B 54.7(4) . . . . ? C5B C6B C14B C16B -130.1(3) . . . . ? C5A N1A C1A C2A 171.8(3) . . . . ? C4A N1A C1A C2A -5.4(4) . . . . ? C5A N1A C1A Au1A -6.5(4) . . . . ? C4A N1A C1A Au1A 176.3(2) . . . . ? C5B C6B C7B C8B -2.1(5) . . . . ? C14B C6B C7B C8B 173.4(3) . . . . ? C9A C10A C11A C13A 65.9(4) . . . . ? C5A C10A C11A C13A -110.0(4) . . . . ? C9A C10A C11A C12A -56.8(4) . . . . ? C5A C10A C11A C12A 127.3(4) . . . . ? C9A C10A C5A C6A -5.3(5) . . . . ? C11A C10A C5A C6A 170.7(3) . . . . ? C9A C10A C5A N1A 175.0(3) . . . . ? C11A C10A C5A N1A -9.0(5) . . . . ? C1A N1A C5A C6A -87.3(4) . . . . ? C4A N1A C5A C6A 89.8(4) . . . . ? C1A N1A C5A C10A 92.5(4) . . . . ? C4A N1A C5A C10A -90.4(4) . . . . ? C2B C25B C24B C21B 58.3(4) . . . . ? C23B C25B C24B C21B -61.1(4) . . . . ? C25B C24B C21B C22B -57.7(4) . . . . ? C25B C24B C21B C20B 62.0(4) . . . . ? C17B C22B C21B C24B 58.7(4) . . . . ? C17B C22B C21B C20B -60.8(4) . . . . ? N1A C1A C2A C25A 137.2(3) . . . . ? Au1A C1A C2A C25A -44.7(4) . . . . ? N1A C1A C2A C3A 17.5(4) . . . . ? Au1A C1A C2A C3A -164.5(3) . . . . ? N1A C1A C2A C17A -102.3(3) . . . . ? Au1A C1A C2A C17A 75.7(4) . . . . ? C4A C3A C2A C1A -23.1(4) . . . . ? C4A C3A C2A C25A -146.9(3) . . . . ? C4A C3A C2A C17A 93.2(3) . . . . ? C18A C17A C2A C1A 171.9(3) . . . . ? C22A C17A C2A C1A -69.7(4) . . . . ? C18A C17A C2A C25A -62.0(3) . . . . ? C22A C17A C2A C25A 56.4(4) . . . . ? C18A C17A C2A C3A 60.1(4) . . . . ? C22A C17A C2A C3A 178.5(3) . . . . ? C18A C17A C22A C21A 59.7(4) . . . . ? C2A C17A C22A C21A -60.2(4) . . . . ? C1A N1A C4A C26A 111.2(3) . . . . ? C5A N1A C4A C26A -66.0(4) . . . . ? C1A N1A C4A C27A -127.7(3) . . . . ? C5A N1A C4A C27A 55.1(4) . . . . ? C1A N1A C4A C3A -9.5(4) . . . . ? C5A N1A C4A C3A 173.3(3) . . . . ? C2A C3A C4A N1A 19.9(3) . . . . ? C2A C3A C4A C26A -98.8(3) . . . . ? C2A C3A C4A C27A 137.2(3) . . . . ? C1A C2A C25A C23A 64.7(4) . . . . ? C3A C2A C25A C23A 179.3(3) . . . . ? C17A C2A C25A C23A -56.7(4) . . . . ? C1A C2A C25A C24A -175.9(3) . . . . ? C3A C2A C25A C24A -61.2(4) . . . . ? C17A C2A C25A C24A 62.7(3) . . . . ? C7B C6B C5B C10B 6.5(5) . . . . ? C14B C6B C5B C10B -168.7(3) . . . . ? C7B C6B C5B N1B -170.7(3) . . . . ? C14B C6B C5B N1B 14.0(5) . . . . ? C1B N1B C5B C10B 95.4(4) . . . . ? C4B N1B C5B C10B -87.3(4) . . . . ? C1B N1B C5B C6B -87.2(4) . . . . ? C4B N1B C5B C6B 90.1(4) . . . . ? C8B C9B C10B C5B 0.3(5) . . . . ? C8B C9B C10B C11B -174.7(3) . . . . ? C6B C5B C10B C9B -5.7(5) . . . . ? N1B C5B C10B C9B 171.7(3) . . . . ? C6B C5B C10B C11B 169.1(3) . . . . ? N1B C5B C10B C11B -13.6(5) . . . . ? C9A C8A C7A C6A -1.9(5) . . . . ? C18A C19A C20A C21A -60.5(4) . . . . ? C24A C19A C20A C21A 59.7(4) . . . . ? C1B N1B C4B C27B -131.4(3) . . . . ? C5B N1B C4B C27B 51.0(4) . . . . ? C1B N1B C4B C26B 106.7(4) . . . . ? C5B N1B C4B C26B -70.9(4) . . . . ? C1B N1B C4B C3B -13.6(4) . . . . ? C5B N1B C4B C3B 168.9(3) . . . . ? C2B C3B C4B C27B 139.4(3) . . . . ? C2B C3B C4B N1B 21.4(4) . . . . ? C2B C3B C4B C26B -95.5(3) . . . . ? C21B C22B C17B C18B 60.1(4) . . . . ? C21B C22B C17B C2B -59.7(4) . . . . ? C19B C18B C17B C22B -61.2(4) . . . . ? C19B C18B C17B C2B 60.1(4) . . . . ? N1B C1B C2B C25B 132.1(3) . . . . ? Au1B C1B C2B C25B -49.1(4) . . . . ? N1B C1B C2B C3B 13.8(4) . . . . ? Au1B C1B C2B C3B -167.5(2) . . . . ? N1B C1B C2B C17B -107.4(3) . . . . ? Au1B C1B C2B C17B 71.3(4) . . . . ? C24B C25B C2B C1B 66.6(4) . . . . ? C23B C25B C2B C1B -174.8(3) . . . . ? C24B C25B C2B C3B 179.7(3) . . . . ? C23B C25B C2B C3B -61.7(4) . . . . ? C24B C25B C2B C17B -55.7(3) . . . . ? C23B C25B C2B C17B 62.9(3) . . . . ? C4B C3B C2B C1B -22.1(4) . . . . ? C4B C3B C2B C25B -142.6(3) . . . . ? C4B C3B C2B C17B 96.8(3) . . . . ? C22B C17B C2B C1B -67.7(4) . . . . ? C18B C17B C2B C1B 173.8(3) . . . . ? C22B C17B C2B C25B 56.4(3) . . . . ? C18B C17B C2B C25B -62.2(3) . . . . ? C22B C17B C2B C3B 178.7(3) . . . . ? C18B C17B C2B C3B 60.1(4) . . . . ? C24B C25B C23B C19B 59.8(4) . . . . ? C2B C25B C23B C19B -62.2(4) . . . . ? C7A C8A C9A C10A 2.6(5) . . . . ? C5A C10A C9A C8A 1.0(5) . . . . ? C11A C10A C9A C8A -175.2(3) . . . . ? C17A C22A C21A C20A -60.0(4) . . . . ? C17A C22A C21A C23A 59.9(4) . . . . ? C19A C20A C21A C22A 59.7(4) . . . . ? C19A C20A C21A C23A -60.0(4) . . . . ? C8A C7A C6A C5A -2.2(5) . . . . ? C8A C7A C6A C14A 173.1(3) . . . . ? C10A C5A C6A C7A 5.9(5) . . . . ? N1A C5A C6A C7A -174.4(3) . . . . ? C10A C5A C6A C14A -169.2(3) . . . . ? N1A C5A C6A C14A 10.6(5) . . . . ? C16A C14A C6A C7A 54.3(4) . . . . ? C15A C14A C6A C7A -68.7(4) . . . . ? C16A C14A C6A C5A -130.7(4) . . . . ? C15A C14A C6A C5A 106.3(4) . . . . ? C6B C7B C8B C9B -3.0(5) . . . . ? C10B C9B C8B C7B 3.9(5) . . . . ? C25B C23B C19B C18B 59.6(4) . . . . ? C25B C23B C19B C20B -60.7(4) . . . . ? C17B C18B C19B C23B -58.5(4) . . . . ? C17B C18B C19B C20B 62.8(4) . . . . ? C23A C25A C24A C19A 60.8(4) . . . . ? C2A C25A C24A C19A -61.9(4) . . . . ? C20A C19A C24A C25A -61.0(4) . . . . ? C18A C19A C24A C25A 58.4(4) . . . . ? C24A C25A C23A C21A -60.8(4) . . . . ? C2A C25A C23A C21A 59.3(4) . . . . ? C22A C21A C23A C25A -58.8(4) . . . . ? C20A C21A C23A C25A 61.2(4) . . . . ? C20A C19A C18A C17A 62.3(4) . . . . ? C24A C19A C18A C17A -57.3(4) . . . . ? C22A C17A C18A C19A -61.0(4) . . . . ? C2A C17A C18A C19A 59.8(4) . . . . ? C23B C19B C20B C21B 59.7(4) . . . . ? C18B C19B C20B C21B -61.4(4) . . . . ? C24B C21B C20B C19B -59.4(4) . . . . ? C22B C21B C20B C19B 60.1(4) . . . . ? C9B C10B C11B C12B -53.3(4) . . . . ? C5B C10B C11B C12B 132.0(4) . . . . ? C9B C10B C11B C13B 69.9(4) . . . . ? C5B C10B C11B C13B -104.8(4) . . . . ? N1A C1A Au1A Br1A -107(5) . . . . ? C2A C1A Au1A Br1A 75(5) . . . . ? N1B C1B Au1B Br1B 154(3) . . . . ? C2B C1B Au1B Br1B -24(3) . . . . ? _diffrn_measured_fraction_theta_max 0.999 _diffrn_reflns_theta_full 28.00 _diffrn_measured_fraction_theta_full 0.999 _refine_diff_density_max 1.086 _refine_diff_density_min -1.354 _refine_diff_density_rms 0.124 data_AdCAACAuI _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety '0.5(C H2 Cl2), C27 H39 Au I N' _chemical_formula_sum 'C27.50 H40 Au Cl I N' _chemical_formula_weight 743.92 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' 'Cl' 'Cl' 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'I' 'I' -0.4742 1.8119 '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' _space_group_crystal_system monoclinic _space_group_IT_number 14 _space_group_name_H-M_alt 'P 21/n' _space_group_name_Hall '-P 2yn' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, -y-1/2, z-1/2' _cell_length_a 10.7915(3) _cell_length_b 11.9264(2) _cell_length_c 21.3965(5) _cell_angle_alpha 90.00 _cell_angle_beta 92.475(2) _cell_angle_gamma 90.00 _cell_volume 2751.24(11) _cell_formula_units_Z 4 _cell_measurement_temperature 140(2) _cell_measurement_reflns_used 11810 _cell_measurement_theta_min 3.1256 _cell_measurement_theta_max 32.5389 _exptl_crystal_description 'block' _exptl_crystal_colour 'yellow' _exptl_crystal_size_max 0.44 _exptl_crystal_size_mid 0.31 _exptl_crystal_size_min 0.27 _exptl_crystal_density_meas 'not measured' _exptl_crystal_density_diffrn 1.796 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1444 _exptl_absorpt_coefficient_mu 6.582 _exptl_absorpt_correction_type 'multi-scan' _exptl_absorpt_correction_T_min 0.1598 _exptl_absorpt_correction_T_max 0.2695 _exptl_absorpt_process_details ; CrysAlisPro RED, Oxford Diffraction Ltd., Version 1.171.33.66 Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm. ; _exptl_special_details ; ? ; _diffrn_ambient_temperature 140(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type 'Mo-K\a' _diffrn_radiation_source 'Enhance (Mo) X-ray Source' _diffrn_radiation_monochromator 'graphite' _diffrn_measurement_device_type 'Oxford Diffraction Xcalibur 3/Sapphire3 CCD' _diffrn_measurement_method 'Thin slice \w scans' _diffrn_detector_area_resol_mean 16.0050 _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 47324 _diffrn_reflns_av_R_equivalents 0.0511 _diffrn_reflns_av_sigmaI/netI 0.0299 _diffrn_reflns_limit_h_min -14 _diffrn_reflns_limit_h_max 14 _diffrn_reflns_limit_k_min -15 _diffrn_reflns_limit_k_max 15 _diffrn_reflns_limit_l_min -28 _diffrn_reflns_limit_l_max 28 _diffrn_reflns_theta_min 3.13 _diffrn_reflns_theta_max 28.00 _reflns_number_total 6635 _reflns_number_gt 5888 _reflns_threshold_expression I>2sigma(I) _computing_data_collection ; CrysAlisPro, Agilent Technologies, Version 1.171.36.21 (release 14-08-2012 CrysAlis171 .NET) (compiled Sep 14 2012,17:21:16) ; _computing_cell_refinement ; CrysAlisPro, Agilent Technologies, Version 1.171.36.21 (release 14-08-2012 CrysAlis171 .NET) (compiled Sep 14 2012,17:21:16) ; _computing_data_reduction ; CrysAlisPro, Agilent Technologies, Version 1.171.36.21 (release 14-08-2012 CrysAlis171 .NET) (compiled Sep 14 2012,17:21:16) ; _computing_structure_solution 'SHELXS-97 (Sheldrick, 2008)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 2008)' _computing_molecular_graphics 'ORTEP (Johnson, 1976 and Farrugia, 1997)' _computing_publication_material 'SHELXL-97 (Sheldrick, 2008) and WINGX (Farrugia, 1999)' _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^)+(0.0200P)^2^+2.4000P] 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 6635 _refine_ls_number_parameters 295 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0310 _refine_ls_R_factor_gt 0.0247 _refine_ls_wR_factor_ref 0.0539 _refine_ls_wR_factor_gt 0.0515 _refine_ls_goodness_of_fit_ref 1.085 _refine_ls_restrained_S_all 1.085 _refine_ls_shift/su_max 0.001 _refine_ls_shift/su_mean 0.000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Au1 Au 0.005463(12) 0.515178(9) 0.216567(6) 0.01564(4) Uani 1 1 d . . . I1 I -0.01362(3) 0.726829(19) 0.196755(13) 0.03514(7) Uani 1 1 d . . . N1 N 0.0129(2) 0.2771(2) 0.18766(11) 0.0118(5) Uani 1 1 d . . . C17 C 0.1391(3) 0.3387(2) 0.34057(14) 0.0135(6) Uani 1 1 d . . . H17A H 0.2177 0.3414 0.3193 0.016 Uiso 1 1 calc R . . C2 C 0.0367(3) 0.2882(2) 0.29557(14) 0.0128(6) Uani 1 1 d . . . C1 C 0.0199(3) 0.3498(2) 0.23343(14) 0.0120(6) Uani 1 1 d . . . C25 C -0.0870(3) 0.2904(3) 0.33121(15) 0.0162(6) Uani 1 1 d . . . H25A H -0.1550 0.2623 0.3037 0.019 Uiso 1 1 calc R . . C10 C -0.1317(3) 0.3213(2) 0.09906(14) 0.0150(6) Uani 1 1 d . . . C21 C -0.0142(3) 0.4536(3) 0.39787(15) 0.0195(7) Uani 1 1 d . . . H21A H -0.0347 0.5296 0.4115 0.023 Uiso 1 1 calc R . . C5 C -0.0088(3) 0.3089(2) 0.12230(14) 0.0115(6) Uani 1 1 d . . . C4 C 0.0255(3) 0.1537(2) 0.20711(14) 0.0155(6) Uani 1 1 d . . . C11 C -0.2429(3) 0.3173(3) 0.13962(16) 0.0190(7) Uani 1 1 d . . . H11A H -0.2139 0.2972 0.1822 0.023 Uiso 1 1 calc R . . C24 C -0.1179(3) 0.4098(3) 0.35336(15) 0.0183(7) Uani 1 1 d . . . H24A H -0.1277 0.4593 0.3175 0.022 Uiso 1 1 calc R . . H24B H -0.1956 0.4088 0.3746 0.022 Uiso 1 1 calc R . . C22 C 0.1073(3) 0.4561(3) 0.36371(15) 0.0168(6) Uani 1 1 d . . . H22A H 0.1736 0.4832 0.3918 0.020 Uiso 1 1 calc R . . H22B H 0.0994 0.5071 0.3284 0.020 Uiso 1 1 calc R . . C19 C 0.0336(3) 0.2584(3) 0.43323(15) 0.0211(7) Uani 1 1 d . . . H19A H 0.0440 0.2088 0.4696 0.025 Uiso 1 1 calc R . . C6 C 0.0935(3) 0.3265(2) 0.08535(15) 0.0151(6) Uani 1 1 d . . . C18 C 0.1537(3) 0.2618(3) 0.39819(15) 0.0200(7) Uani 1 1 d . . . H18A H 0.1749 0.1867 0.3850 0.024 Uiso 1 1 calc R . . H18B H 0.2205 0.2893 0.4258 0.024 Uiso 1 1 calc R . . C3 C 0.0750(3) 0.1694(2) 0.27433(14) 0.0170(7) Uani 1 1 d . . . H3A H 0.1646 0.1621 0.2766 0.020 Uiso 1 1 calc R . . H3B H 0.0403 0.1130 0.3012 0.020 Uiso 1 1 calc R . . C12 C -0.3380(3) 0.2286(3) 0.11652(17) 0.0265(8) Uani 1 1 d . . . H12A H -0.2965 0.1585 0.1103 0.040 Uiso 1 1 calc R . . H12B H -0.3772 0.2528 0.0777 0.040 Uiso 1 1 calc R . . H12C H -0.3996 0.2191 0.1472 0.040 Uiso 1 1 calc R . . C14 C 0.2265(3) 0.3286(3) 0.11153(16) 0.0189(7) Uani 1 1 d . . . H14A H 0.2275 0.3002 0.1545 0.023 Uiso 1 1 calc R . . C26 C -0.0994(3) 0.0946(3) 0.20132(16) 0.0216(7) Uani 1 1 d . . . H26A H -0.1585 0.1347 0.2250 0.032 Uiso 1 1 calc R . . H26B H -0.0909 0.0195 0.2171 0.032 Uiso 1 1 calc R . . H26C H -0.1275 0.0923 0.1581 0.032 Uiso 1 1 calc R . . C20 C 0.0018(4) 0.3771(3) 0.45507(15) 0.0233(7) Uani 1 1 d . . . H20A H -0.0742 0.3756 0.4776 0.028 Uiso 1 1 calc R . . H20B H 0.0678 0.4053 0.4830 0.028 Uiso 1 1 calc R . . C23 C -0.0733(3) 0.2155(3) 0.38972(15) 0.0200(7) Uani 1 1 d . . . H23A H -0.1500 0.2161 0.4117 0.024 Uiso 1 1 calc R . . H23B H -0.0567 0.1389 0.3773 0.024 Uiso 1 1 calc R . . C15 C 0.2756(3) 0.4491(3) 0.11316(19) 0.0290(8) Uani 1 1 d . . . H15A H 0.2233 0.4947 0.1379 0.044 Uiso 1 1 calc R . . H15B H 0.2756 0.4783 0.0713 0.044 Uiso 1 1 calc R . . H15C H 0.3586 0.4498 0.1312 0.044 Uiso 1 1 calc R . . C27 C 0.1167(3) 0.0909(3) 0.16741(16) 0.0236(7) Uani 1 1 d . . . H27A H 0.1220 0.0142 0.1809 0.035 Uiso 1 1 calc R . . H27B H 0.1970 0.1253 0.1721 0.035 Uiso 1 1 calc R . . H27C H 0.0885 0.0937 0.1243 0.035 Uiso 1 1 calc R . . C16 C 0.3119(3) 0.2544(3) 0.07373(18) 0.0273(8) Uani 1 1 d . . . H16A H 0.2761 0.1810 0.0691 0.041 Uiso 1 1 calc R . . H16B H 0.3915 0.2487 0.0953 0.041 Uiso 1 1 calc R . . H16C H 0.3214 0.2870 0.0332 0.041 Uiso 1 1 calc R . . C13 C -0.3061(3) 0.4323(3) 0.14197(18) 0.0299(8) Uani 1 1 d . . . H13A H -0.2475 0.4871 0.1577 0.045 Uiso 1 1 calc R . . H13B H -0.3746 0.4286 0.1690 0.045 Uiso 1 1 calc R . . H13C H -0.3357 0.4533 0.1007 0.045 Uiso 1 1 calc R . . C7 C 0.0695(3) 0.3499(3) 0.02239(16) 0.0221(7) Uani 1 1 d . . . H7A H 0.1357 0.3611 -0.0034 0.027 Uiso 1 1 calc R . . C9 C -0.1491(3) 0.3443(3) 0.03542(15) 0.0209(7) Uani 1 1 d . . . H9A H -0.2295 0.3513 0.0184 0.025 Uiso 1 1 calc R . . C8 C -0.0512(4) 0.3570(3) -0.00302(16) 0.0276(8) Uani 1 1 d . . . H8A H -0.0654 0.3703 -0.0456 0.033 Uiso 1 1 calc R . . C28 C 0.0104(9) 0.9291(7) 0.0168(4) 0.048(2) Uani 0.50 1 d P . . H28A H 0.0343 0.9128 0.0596 0.057 Uiso 0.50 1 d PR . . H28B H -0.0043 0.8590 -0.0043 0.057 Uiso 0.50 1 d PR . . Cl1 Cl 0.12938(14) 0.99414(13) -0.01578(7) 0.0655(4) Uani 1 1 d . . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Au1 0.02202(7) 0.01158(6) 0.01339(7) 0.00004(4) 0.00154(5) 0.00165(5) I1 0.05003(17) 0.01385(11) 0.04246(16) 0.00593(10) 0.01274(13) 0.00455(10) N1 0.0139(12) 0.0146(12) 0.0067(12) 0.0018(9) -0.0012(10) -0.0007(10) C17 0.0130(15) 0.0179(15) 0.0093(15) -0.0004(11) -0.0008(12) -0.0007(12) C2 0.0159(15) 0.0125(14) 0.0097(14) 0.0001(11) -0.0019(12) 0.0002(11) C1 0.0103(14) 0.0163(14) 0.0092(14) -0.0010(11) -0.0019(11) 0.0010(11) C25 0.0154(15) 0.0184(15) 0.0147(16) -0.0032(12) 0.0007(13) -0.0031(12) C10 0.0182(16) 0.0124(14) 0.0142(16) -0.0016(11) -0.0015(13) -0.0008(12) C21 0.0293(18) 0.0162(15) 0.0133(16) -0.0029(12) 0.0037(14) 0.0010(13) C5 0.0151(15) 0.0086(13) 0.0105(14) -0.0015(11) -0.0023(12) 0.0010(11) C4 0.0229(17) 0.0091(14) 0.0143(16) 0.0015(11) -0.0014(13) 0.0029(12) C11 0.0133(15) 0.0253(17) 0.0183(17) -0.0006(13) -0.0007(13) 0.0036(13) C24 0.0194(16) 0.0214(16) 0.0143(16) -0.0011(13) 0.0034(13) 0.0040(13) C22 0.0225(17) 0.0153(15) 0.0125(15) -0.0008(12) -0.0021(13) -0.0041(12) C19 0.035(2) 0.0175(16) 0.0102(16) 0.0023(12) 0.0000(14) -0.0016(14) C6 0.0166(15) 0.0134(14) 0.0156(16) -0.0026(12) 0.0025(13) -0.0007(12) C18 0.0269(18) 0.0173(16) 0.0150(16) 0.0000(12) -0.0085(14) 0.0023(13) C3 0.0243(17) 0.0140(15) 0.0125(16) 0.0012(12) -0.0009(13) 0.0046(12) C12 0.0142(16) 0.037(2) 0.028(2) 0.0025(16) -0.0031(15) -0.0039(14) C14 0.0155(16) 0.0216(16) 0.0196(17) -0.0006(13) 0.0030(13) -0.0016(13) C26 0.0279(19) 0.0139(15) 0.0225(18) 0.0001(13) -0.0021(15) -0.0048(13) C20 0.037(2) 0.0208(17) 0.0123(17) -0.0025(13) 0.0042(15) -0.0026(14) C23 0.0289(18) 0.0169(16) 0.0148(16) 0.0023(12) 0.0080(14) -0.0045(13) C15 0.0254(19) 0.0275(19) 0.034(2) -0.0055(16) 0.0045(16) -0.0092(15) C27 0.036(2) 0.0166(16) 0.0185(17) 0.0007(13) 0.0038(15) 0.0070(14) C16 0.0196(18) 0.0293(19) 0.033(2) -0.0042(16) 0.0073(16) 0.0031(14) C13 0.0241(19) 0.031(2) 0.035(2) -0.0055(16) 0.0000(17) 0.0100(15) C7 0.0265(18) 0.0260(18) 0.0144(17) 0.0008(13) 0.0057(14) -0.0006(14) C9 0.0212(17) 0.0260(17) 0.0148(17) 0.0003(13) -0.0061(14) 0.0017(14) C8 0.034(2) 0.035(2) 0.0129(18) 0.0031(14) -0.0038(15) -0.0019(16) C28 0.068(7) 0.028(4) 0.045(5) -0.008(4) -0.018(5) -0.001(4) Cl1 0.0575(8) 0.0904(11) 0.0487(8) -0.0148(7) 0.0030(7) 0.0049(7) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Au1 C1 2.009(3) . ? Au1 I1 2.5664(3) . ? N1 C1 1.308(4) . ? N1 C5 1.458(4) . ? N1 C4 1.534(4) . ? C17 C22 1.529(4) . ? C17 C18 1.539(4) . ? C17 C2 1.556(4) . ? C17 H17A 0.9800 . ? C2 C1 1.523(4) . ? C2 C3 1.550(4) . ? C2 C25 1.565(4) . ? C25 C23 1.540(4) . ? C25 C24 1.542(4) . ? C25 H25A 0.9800 . ? C10 C9 1.394(4) . ? C10 C5 1.404(4) . ? C10 C11 1.511(4) . ? C21 C22 1.529(5) . ? C21 C24 1.530(4) . ? C21 C20 1.531(4) . ? C21 H21A 0.9800 . ? C5 C6 1.402(4) . ? C4 C26 1.521(4) . ? C4 C3 1.524(4) . ? C4 C27 1.524(4) . ? C11 C13 1.535(5) . ? C11 C12 1.540(4) . ? C11 H11A 0.9800 . ? C24 H24A 0.9700 . ? C24 H24B 0.9700 . ? C22 H22A 0.9700 . ? C22 H22B 0.9700 . ? C19 C18 1.526(5) . ? C19 C20 1.534(4) . ? C19 C23 1.539(5) . ? C19 H19A 0.9800 . ? C6 C7 1.389(4) . ? C6 C14 1.518(4) . ? C18 H18A 0.9700 . ? C18 H18B 0.9700 . ? C3 H3A 0.9700 . ? C3 H3B 0.9700 . ? C12 H12A 0.9600 . ? C12 H12B 0.9600 . ? C12 H12C 0.9600 . ? C14 C15 1.531(5) . ? C14 C16 1.533(5) . ? C14 H14A 0.9800 . ? C26 H26A 0.9600 . ? C26 H26B 0.9600 . ? C26 H26C 0.9600 . ? C20 H20A 0.9700 . ? C20 H20B 0.9700 . ? C23 H23A 0.9700 . ? C23 H23B 0.9700 . ? C15 H15A 0.9600 . ? C15 H15B 0.9600 . ? C15 H15C 0.9600 . ? C27 H27A 0.9600 . ? C27 H27B 0.9600 . ? C27 H27C 0.9600 . ? C16 H16A 0.9600 . ? C16 H16B 0.9600 . ? C16 H16C 0.9600 . ? C13 H13A 0.9600 . ? C13 H13B 0.9600 . ? C13 H13C 0.9600 . ? C7 C8 1.392(5) . ? C7 H7A 0.9300 . ? C9 C8 1.375(5) . ? C9 H9A 0.9300 . ? C8 H8A 0.9300 . ? C28 Cl1 1.678(10) . ? C28 Cl1 1.763(9) 3_575 ? C28 C28 1.847(17) 3_575 ? C28 H28A 0.9600 . ? C28 H28B 0.9601 . ? Cl1 C28 1.763(9) 3_575 ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag C1 Au1 I1 179.15(9) . . ? C1 N1 C5 123.2(2) . . ? C1 N1 C4 115.6(2) . . ? C5 N1 C4 121.2(2) . . ? C22 C17 C18 107.6(2) . . ? C22 C17 C2 113.0(2) . . ? C18 C17 C2 108.1(2) . . ? C22 C17 H17A 109.3 . . ? C18 C17 H17A 109.3 . . ? C2 C17 H17A 109.3 . . ? C1 C2 C3 102.0(2) . . ? C1 C2 C17 114.1(2) . . ? C3 C2 C17 110.1(2) . . ? C1 C2 C25 110.3(2) . . ? C3 C2 C25 113.7(2) . . ? C17 C2 C25 106.9(2) . . ? N1 C1 C2 109.6(3) . . ? N1 C1 Au1 121.0(2) . . ? C2 C1 Au1 129.5(2) . . ? C23 C25 C24 107.5(3) . . ? C23 C25 C2 109.4(3) . . ? C24 C25 C2 111.4(2) . . ? C23 C25 H25A 109.5 . . ? C24 C25 H25A 109.5 . . ? C2 C25 H25A 109.5 . . ? C9 C10 C5 116.9(3) . . ? C9 C10 C11 119.4(3) . . ? C5 C10 C11 123.7(3) . . ? C22 C21 C24 109.2(3) . . ? C22 C21 C20 108.9(3) . . ? C24 C21 C20 110.4(3) . . ? C22 C21 H21A 109.5 . . ? C24 C21 H21A 109.5 . . ? C20 C21 H21A 109.5 . . ? C6 C5 C10 122.7(3) . . ? C6 C5 N1 118.8(3) . . ? C10 C5 N1 118.5(3) . . ? C26 C4 C3 114.0(3) . . ? C26 C4 C27 108.5(3) . . ? C3 C4 C27 112.2(3) . . ? C26 C4 N1 110.8(2) . . ? C3 C4 N1 99.3(2) . . ? C27 C4 N1 111.8(3) . . ? C10 C11 C13 110.8(3) . . ? C10 C11 C12 111.8(3) . . ? C13 C11 C12 109.5(3) . . ? C10 C11 H11A 108.2 . . ? C13 C11 H11A 108.2 . . ? C12 C11 H11A 108.2 . . ? C21 C24 C25 110.2(3) . . ? C21 C24 H24A 109.6 . . ? C25 C24 H24A 109.6 . . ? C21 C24 H24B 109.6 . . ? C25 C24 H24B 109.6 . . ? H24A C24 H24B 108.1 . . ? C21 C22 C17 110.3(2) . . ? C21 C22 H22A 109.6 . . ? C17 C22 H22A 109.6 . . ? C21 C22 H22B 109.6 . . ? C17 C22 H22B 109.6 . . ? H22A C22 H22B 108.1 . . ? C18 C19 C20 109.3(3) . . ? C18 C19 C23 110.0(3) . . ? C20 C19 C23 108.7(3) . . ? C18 C19 H19A 109.6 . . ? C20 C19 H19A 109.6 . . ? C23 C19 H19A 109.6 . . ? C7 C6 C5 117.3(3) . . ? C7 C6 C14 119.2(3) . . ? C5 C6 C14 123.4(3) . . ? C19 C18 C17 110.5(3) . . ? C19 C18 H18A 109.6 . . ? C17 C18 H18A 109.6 . . ? C19 C18 H18B 109.6 . . ? C17 C18 H18B 109.6 . . ? H18A C18 H18B 108.1 . . ? C4 C3 C2 107.6(2) . . ? C4 C3 H3A 110.2 . . ? C2 C3 H3A 110.2 . . ? C4 C3 H3B 110.2 . . ? C2 C3 H3B 110.2 . . ? H3A C3 H3B 108.5 . . ? C11 C12 H12A 109.5 . . ? C11 C12 H12B 109.5 . . ? H12A C12 H12B 109.5 . . ? C11 C12 H12C 109.5 . . ? H12A C12 H12C 109.5 . . ? H12B C12 H12C 109.5 . . ? C6 C14 C15 110.2(3) . . ? C6 C14 C16 112.1(3) . . ? C15 C14 C16 109.8(3) . . ? C6 C14 H14A 108.2 . . ? C15 C14 H14A 108.2 . . ? C16 C14 H14A 108.2 . . ? C4 C26 H26A 109.5 . . ? C4 C26 H26B 109.5 . . ? H26A C26 H26B 109.5 . . ? C4 C26 H26C 109.5 . . ? H26A C26 H26C 109.5 . . ? H26B C26 H26C 109.5 . . ? C21 C20 C19 109.0(3) . . ? C21 C20 H20A 109.9 . . ? C19 C20 H20A 109.9 . . ? C21 C20 H20B 109.9 . . ? C19 C20 H20B 109.9 . . ? H20A C20 H20B 108.3 . . ? C19 C23 C25 110.0(3) . . ? C19 C23 H23A 109.7 . . ? C25 C23 H23A 109.7 . . ? C19 C23 H23B 109.7 . . ? C25 C23 H23B 109.7 . . ? H23A C23 H23B 108.2 . . ? 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 . . ? C4 C27 H27A 109.5 . . ? C4 C27 H27B 109.5 . . ? H27A C27 H27B 109.5 . . ? C4 C27 H27C 109.5 . . ? H27A C27 H27C 109.5 . . ? H27B C27 H27C 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 . . ? C11 C13 H13A 109.5 . . ? C11 C13 H13B 109.5 . . ? H13A C13 H13B 109.5 . . ? C11 C13 H13C 109.5 . . ? H13A C13 H13C 109.5 . . ? H13B C13 H13C 109.5 . . ? C6 C7 C8 121.5(3) . . ? C6 C7 H7A 119.2 . . ? C8 C7 H7A 119.2 . . ? C8 C9 C10 122.1(3) . . ? C8 C9 H9A 118.9 . . ? C10 C9 H9A 118.9 . . ? C9 C8 C7 119.3(3) . . ? C9 C8 H8A 120.3 . . ? C7 C8 H8A 120.3 . . ? Cl1 C28 Cl1 115.1(5) . 3_575 ? Cl1 C28 C28 59.8(5) . 3_575 ? Cl1 C28 C28 55.3(5) 3_575 3_575 ? Cl1 C28 H28A 108.1 . . ? Cl1 C28 H28A 108.1 3_575 . ? C28 C28 H28A 125.4 3_575 . ? Cl1 C28 H28B 108.7 . . ? Cl1 C28 H28B 108.8 3_575 . ? C28 C28 H28B 126.8 3_575 . ? H28A C28 H28B 107.7 . . ? C28 Cl1 C28 64.9(5) . 3_575 ? 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 C22 C17 C2 C1 66.3(3) . . . . ? C18 C17 C2 C1 -174.7(3) . . . . ? C22 C17 C2 C3 -179.8(2) . . . . ? C18 C17 C2 C3 -60.8(3) . . . . ? C22 C17 C2 C25 -55.9(3) . . . . ? C18 C17 C2 C25 63.1(3) . . . . ? C5 N1 C1 C2 177.1(2) . . . . ? C4 N1 C1 C2 -1.2(4) . . . . ? C5 N1 C1 Au1 -1.7(4) . . . . ? C4 N1 C1 Au1 179.99(19) . . . . ? C3 C2 C1 N1 15.5(3) . . . . ? C17 C2 C1 N1 134.2(3) . . . . ? C25 C2 C1 N1 -105.5(3) . . . . ? C3 C2 C1 Au1 -165.8(2) . . . . ? C17 C2 C1 Au1 -47.1(4) . . . . ? C25 C2 C1 Au1 73.2(3) . . . . ? I1 Au1 C1 N1 164(5) . . . . ? I1 Au1 C1 C2 -15(6) . . . . ? C1 C2 C25 C23 172.9(2) . . . . ? C3 C2 C25 C23 59.1(3) . . . . ? C17 C2 C25 C23 -62.6(3) . . . . ? C1 C2 C25 C24 -68.3(3) . . . . ? C3 C2 C25 C24 177.9(2) . . . . ? C17 C2 C25 C24 56.2(3) . . . . ? C9 C10 C5 C6 4.6(4) . . . . ? C11 C10 C5 C6 -172.0(3) . . . . ? C9 C10 C5 N1 -175.8(3) . . . . ? C11 C10 C5 N1 7.6(4) . . . . ? C1 N1 C5 C6 92.9(3) . . . . ? C4 N1 C5 C6 -88.8(3) . . . . ? C1 N1 C5 C10 -86.6(4) . . . . ? C4 N1 C5 C10 91.6(3) . . . . ? C1 N1 C4 C26 106.4(3) . . . . ? C5 N1 C4 C26 -72.0(3) . . . . ? C1 N1 C4 C3 -13.9(3) . . . . ? C5 N1 C4 C3 167.8(3) . . . . ? C1 N1 C4 C27 -132.4(3) . . . . ? C5 N1 C4 C27 49.2(4) . . . . ? C9 C10 C11 C13 -63.8(4) . . . . ? C5 C10 C11 C13 112.7(3) . . . . ? C9 C10 C11 C12 58.7(4) . . . . ? C5 C10 C11 C12 -124.8(3) . . . . ? C22 C21 C24 C25 59.9(3) . . . . ? C20 C21 C24 C25 -59.7(3) . . . . ? C23 C25 C24 C21 59.6(3) . . . . ? C2 C25 C24 C21 -60.3(3) . . . . ? C24 C21 C22 C17 -58.7(3) . . . . ? C20 C21 C22 C17 61.8(3) . . . . ? C18 C17 C22 C21 -60.6(3) . . . . ? C2 C17 C22 C21 58.7(3) . . . . ? C10 C5 C6 C7 -4.3(4) . . . . ? N1 C5 C6 C7 176.2(3) . . . . ? C10 C5 C6 C14 171.6(3) . . . . ? N1 C5 C6 C14 -8.0(4) . . . . ? C20 C19 C18 C17 -60.3(3) . . . . ? C23 C19 C18 C17 58.9(3) . . . . ? C22 C17 C18 C19 59.9(3) . . . . ? C2 C17 C18 C19 -62.5(3) . . . . ? C26 C4 C3 C2 -95.2(3) . . . . ? C27 C4 C3 C2 141.0(3) . . . . ? N1 C4 C3 C2 22.7(3) . . . . ? C1 C2 C3 C4 -24.1(3) . . . . ? C17 C2 C3 C4 -145.6(3) . . . . ? C25 C2 C3 C4 94.5(3) . . . . ? C7 C6 C14 C15 69.6(4) . . . . ? C5 C6 C14 C15 -106.2(3) . . . . ? C7 C6 C14 C16 -52.9(4) . . . . ? C5 C6 C14 C16 131.3(3) . . . . ? C22 C21 C20 C19 -60.4(3) . . . . ? C24 C21 C20 C19 59.4(4) . . . . ? C18 C19 C20 C21 59.9(4) . . . . ? C23 C19 C20 C21 -60.2(4) . . . . ? C18 C19 C23 C25 -57.2(3) . . . . ? C20 C19 C23 C25 62.5(3) . . . . ? C24 C25 C23 C19 -61.4(3) . . . . ? C2 C25 C23 C19 59.8(3) . . . . ? C5 C6 C7 C8 0.8(5) . . . . ? C14 C6 C7 C8 -175.3(3) . . . . ? C5 C10 C9 C8 -1.4(5) . . . . ? C11 C10 C9 C8 175.3(3) . . . . ? C10 C9 C8 C7 -1.8(5) . . . . ? C6 C7 C8 C9 2.2(5) . . . . ? Cl1 C28 Cl1 C28 0.0 3_575 . . 3_575 ? _diffrn_measured_fraction_theta_max 0.998 _diffrn_reflns_theta_full 28.00 _diffrn_measured_fraction_theta_full 0.998 _refine_diff_density_max 1.125 _refine_diff_density_min -1.028 _refine_diff_density_rms 0.123 data_Au3 _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety '2(C81 H117 Au3 N3 O), 0.5(C6 H6), 2(O)' _chemical_formula_sum 'C165 H237 Au6 N6 O4' _chemical_formula_weight 3550.41 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' _space_group_crystal_system monoclinic _space_group_IT_number 14 _space_group_name_H-M_alt 'P 21/c' _space_group_name_Hall '-P 2ybc' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y-1/2, z-1/2' _cell_length_a 24.9530(17) _cell_length_b 20.3586(14) _cell_length_c 36.369(3) _cell_angle_alpha 90.00 _cell_angle_beta 106.5760(10) _cell_angle_gamma 90.00 _cell_volume 17708(2) _cell_formula_units_Z 4 _cell_measurement_temperature 100 _cell_measurement_reflns_used 100000 _cell_measurement_theta_min 2.1 _cell_measurement_theta_max 27.5 _exptl_crystal_description 'Blade' _exptl_crystal_colour 'Colourless' _exptl_crystal_size_max 0.21 _exptl_crystal_size_mid 0.12 _exptl_crystal_size_min 0.03 _exptl_crystal_density_meas 'not measured' _exptl_crystal_density_diffrn 1.332 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 7100 _exptl_absorpt_coefficient_mu 4.999 _exptl_absorpt_correction_type 'multi-scan' _exptl_absorpt_correction_T_min 0.4200 _exptl_absorpt_correction_T_max 0.8645 _exptl_absorpt_process_details 'CrystalClear-SM Expert 2.1 b31 (Rigaku, 2014)' _exptl_special_details ; ? ; _diffrn_ambient_temperature 100(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'Sealed Tube' _diffrn_radiation_monochromator 'Graphite Monochromator' _diffrn_measurement_device_type 'Rigaku Saturn724+ (2x2 bin mode)' _diffrn_measurement_method 'profile data from \w-scans' _diffrn_detector_area_resol_mean 28.5714 _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 190208 _diffrn_reflns_av_R_equivalents 0.0582 _diffrn_reflns_av_sigmaI/netI 0.0424 _diffrn_reflns_limit_h_min -32 _diffrn_reflns_limit_h_max 32 _diffrn_reflns_limit_k_min -26 _diffrn_reflns_limit_k_max 26 _diffrn_reflns_limit_l_min -47 _diffrn_reflns_limit_l_max 47 _diffrn_reflns_theta_min 2.08 _diffrn_reflns_theta_max 27.50 _reflns_number_total 40510 _reflns_number_gt 33084 _reflns_threshold_expression 'I > 2\s(I)' _computing_data_collection ; CrystalClear-SM Expert 2.1 b31 (Rigaku, 2014) ; _computing_cell_refinement ; CrystalClear-SM Expert 2.1 b31 (Rigaku, 2014) ; _computing_data_reduction ; CrystalClear-SM Expert 2.1 b31 (Rigaku, 2014) ; _computing_structure_solution 'SHELXS-2014/7 (Sheldrick, 2014)' _computing_structure_refinement 'SHELXL-2014/7 (Sheldrick, 2014)' _computing_molecular_graphics 'ORTEP (Johnson, 1976 and Farrugia, 1997)' _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^)+(0.0463P)^2^+19.0356P] 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 40510 _refine_ls_number_parameters 1671 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0466 _refine_ls_R_factor_gt 0.0347 _refine_ls_wR_factor_ref 0.0951 _refine_ls_wR_factor_gt 0.0901 _refine_ls_goodness_of_fit_ref 1.040 _refine_ls_restrained_S_all 1.040 _refine_ls_shift/su_max 0.004 _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 Au1A Au 0.071176(7) 0.688055(8) 0.379755(5) 0.02546(4) Uani 1 1 d . . . Au2A Au 0.059121(7) 0.526631(8) 0.368463(5) 0.02455(4) Uani 1 1 d . . . Au3A Au 0.062770(7) 0.618242(8) 0.294828(5) 0.02419(4) Uani 1 1 d . . . Au1B Au 0.501476(7) 0.321303(8) 0.199976(5) 0.02677(4) Uani 1 1 d . . . Au2B Au 0.401134(7) 0.230572(8) 0.140194(5) 0.02911(4) Uani 1 1 d . . . Au3B Au 0.403781(7) 0.392069(8) 0.132704(5) 0.02695(4) Uani 1 1 d . . . O1A O 0.09191(13) 0.60958(14) 0.35234(9) 0.0292(7) Uani 1 1 d . . . O1B O 0.45135(13) 0.31018(14) 0.14595(9) 0.0285(7) Uani 1 1 d . . . N1A N 0.09262(16) 0.81205(17) 0.41954(11) 0.0299(8) Uani 1 1 d . . . N3A N 0.07441(16) 0.60610(16) 0.21892(11) 0.0259(8) Uani 1 1 d . . . N1B N 0.60612(16) 0.30760(18) 0.25816(11) 0.0317(9) Uani 1 1 d . . . N2A N 0.06659(16) 0.41073(18) 0.41426(10) 0.0290(8) Uani 1 1 d . . . N2B N 0.34306(18) 0.11863(19) 0.09911(12) 0.0379(10) Uani 1 1 d . . . N3B N 0.37884(17) 0.51697(18) 0.09598(11) 0.0330(9) Uani 1 1 d . . . C71A C -0.06037(18) 0.6070(2) 0.20545(13) 0.0289(10) Uani 1 1 d . . . H71A H -0.0485 0.5640 0.1985 0.035 Uiso 1 1 calc R . . C55A C 0.04124(19) 0.62759(19) 0.23854(13) 0.0258(9) Uani 1 1 d . . . C68A C 0.07302(19) 0.4623(2) 0.23023(13) 0.0277(9) Uani 1 1 d . . . H68A H 0.0422 0.4907 0.2163 0.033 Uiso 1 1 calc R . . C9B C 0.6304(2) 0.1789(2) 0.19088(15) 0.0376(11) Uani 1 1 d . . . H9BA H 0.6239 0.1344 0.1858 0.045 Uiso 1 1 calc R . . C33A C 0.1264(2) 0.4795(2) 0.46654(13) 0.0297(10) Uani 1 1 d . . . C56A C -0.01172(19) 0.6566(2) 0.21036(13) 0.0274(9) Uani 1 1 d . . . C70A C 0.0776(2) 0.4051(2) 0.20349(14) 0.0341(11) Uani 1 1 d . . . H70A H 0.0872 0.4220 0.1816 0.051 Uiso 1 1 calc R . . H70B H 0.0424 0.3826 0.1952 0.051 Uiso 1 1 calc R . . H70C H 0.1060 0.3750 0.2171 0.051 Uiso 1 1 calc R . . C59A C 0.12681(18) 0.5726(2) 0.23766(12) 0.0262(9) Uani 1 1 d . . . C55B C 0.35906(19) 0.4717(2) 0.11423(13) 0.0293(10) Uani 1 1 d . . . C52A C -0.03980(18) 0.3982(2) 0.32461(12) 0.0253(9) Uani 1 1 d . . . H52A H -0.0095 0.3794 0.3158 0.030 Uiso 1 1 calc R . . C29A C -0.02082(19) 0.4039(2) 0.36959(13) 0.0278(9) Uani 1 1 d . . . C25A C -0.0210(2) 0.7234(2) 0.43908(14) 0.0320(10) Uani 1 1 d . . . H25A H 0.0078 0.7050 0.4609 0.038 Uiso 1 1 calc R . . C1B C 0.55532(19) 0.3301(2) 0.25171(13) 0.0292(10) Uani 1 1 d . . . C61A C 0.1768(2) 0.4732(2) 0.25999(13) 0.0318(10) Uani 1 1 d . . . H61A H 0.1777 0.4278 0.2630 0.038 Uiso 1 1 calc R . . C6B C 0.64934(19) 0.3128(2) 0.20518(15) 0.0345(11) Uani 1 1 d . . . C79A C -0.0316(2) 0.7236(2) 0.22307(14) 0.0336(11) Uani 1 1 d . . . H79A H -0.0015 0.7560 0.2270 0.040 Uiso 1 1 calc R . . C30A C -0.0040(2) 0.3353(2) 0.38821(13) 0.0306(10) Uani 1 1 d . . . H30A H -0.0355 0.3151 0.3944 0.037 Uiso 1 1 calc R . . H30B H 0.0077 0.3067 0.3706 0.037 Uiso 1 1 calc R . . C49A C -0.0858(2) 0.5038(2) 0.36139(14) 0.0318(10) Uani 1 1 d . . . H49A H -0.0535 0.5326 0.3684 0.038 Uiso 1 1 calc R . . H49B H -0.1154 0.5241 0.3699 0.038 Uiso 1 1 calc R . . C60A C 0.12602(19) 0.5035(2) 0.24182(12) 0.0272(9) Uani 1 1 d . . . C44A C -0.0706(2) 0.4369(2) 0.38114(14) 0.0321(10) Uani 1 1 d . . . H44A H -0.0599 0.4430 0.4090 0.039 Uiso 1 1 calc R . . C11B C 0.5818(2) 0.1649(2) 0.24204(15) 0.0352(11) Uani 1 1 d . . . H11A H 0.5735 0.1917 0.2621 0.042 Uiso 1 1 calc R . . C1A C 0.05574(19) 0.7645(2) 0.40877(12) 0.0269(9) Uani 1 1 d . . . C51A C -0.05748(19) 0.4646(2) 0.30480(13) 0.0290(10) Uani 1 1 d . . . H51A H -0.0258 0.4943 0.3111 0.035 Uiso 1 1 calc R . . H51B H -0.0691 0.4583 0.2772 0.035 Uiso 1 1 calc R . . C76A C -0.0783(2) 0.6001(2) 0.24261(14) 0.0351(11) Uani 1 1 d . . . H76A H -0.1084 0.5684 0.2386 0.042 Uiso 1 1 calc R . . H76B H -0.0470 0.5842 0.2632 0.042 Uiso 1 1 calc R . . C64A C 0.1756(2) 0.6096(2) 0.25293(14) 0.0332(10) Uani 1 1 d . . . C17A C -0.0432(2) 0.8061(2) 0.38618(14) 0.0330(10) Uani 1 1 d . . . H17A H -0.0283 0.8413 0.3735 0.040 Uiso 1 1 calc R . . C25B C 0.5108(2) 0.3105(2) 0.30536(14) 0.0344(11) Uani 1 1 d . . . H25B H 0.5268 0.2662 0.3074 0.041 Uiso 1 1 calc R . . C28A C 0.03361(19) 0.4426(2) 0.38554(12) 0.0268(9) Uani 1 1 d . . . C51B C 0.2923(2) 0.2152(2) 0.18444(14) 0.0354(11) Uani 1 1 d . . . H51C H 0.3118 0.2430 0.1708 0.042 Uiso 1 1 calc R . . H51D H 0.2584 0.2378 0.1853 0.042 Uiso 1 1 calc R . . C24A C -0.0693(2) 0.7504(2) 0.45337(14) 0.0362(11) Uani 1 1 d . . . H24A H -0.0846 0.7155 0.4655 0.043 Uiso 1 1 calc R . . H24B H -0.0554 0.7846 0.4723 0.043 Uiso 1 1 calc R . . C58A C 0.0562(2) 0.6194(2) 0.17578(13) 0.0313(10) Uani 1 1 d . . . C69A C 0.0587(2) 0.4355(2) 0.26573(13) 0.0325(10) Uani 1 1 d . . . H69A H 0.0587 0.4709 0.2832 0.049 Uiso 1 1 calc R . . H69B H 0.0862 0.4035 0.2782 0.049 Uiso 1 1 calc R . . H69C H 0.0225 0.4153 0.2581 0.049 Uiso 1 1 calc R . . C72A C -0.1123(2) 0.6297(2) 0.17383(15) 0.0390(12) Uani 1 1 d . . . H72A H -0.1422 0.5980 0.1710 0.047 Uiso 1 1 calc R . . H72B H -0.1034 0.6328 0.1496 0.047 Uiso 1 1 calc R . . C76B C 0.2701(2) 0.3795(2) 0.13579(14) 0.0382(12) Uani 1 1 d . . . H76C H 0.3054 0.3593 0.1359 0.046 Uiso 1 1 calc R . . H76D H 0.2412 0.3462 0.1288 0.046 Uiso 1 1 calc R . . C10B C 0.61335(19) 0.2074(2) 0.22063(14) 0.0330(10) Uani 1 1 d . . . C32A C 0.12202(19) 0.4369(2) 0.43522(12) 0.0287(10) Uani 1 1 d . . . C50A C -0.09156(19) 0.3523(2) 0.31311(14) 0.0327(10) Uani 1 1 d . . . H50A H -0.1028 0.3458 0.2855 0.039 Uiso 1 1 calc R . . H50B H -0.0819 0.3099 0.3253 0.039 Uiso 1 1 calc R . . C2B C 0.54740(19) 0.3581(2) 0.28906(13) 0.0326(10) Uani 1 1 d . . . C36A C 0.2199(2) 0.4479(2) 0.44251(14) 0.0386(11) Uani 1 1 d . . . H36A H 0.2512 0.4379 0.4346 0.046 Uiso 1 1 calc R . . C21A C -0.0915(2) 0.6957(2) 0.37590(15) 0.0373(11) Uani 1 1 d . . . H21A H -0.1061 0.6608 0.3571 0.045 Uiso 1 1 calc R . . C57A C 0.0074(2) 0.6662(2) 0.17346(13) 0.0320(10) Uani 1 1 d . . . H57A H -0.0232 0.6565 0.1508 0.038 Uiso 1 1 calc R . . H57B H 0.0191 0.7112 0.1718 0.038 Uiso 1 1 calc R . . C48A C -0.10551(19) 0.4950(2) 0.31731(14) 0.0319(10) Uani 1 1 d . . . H48A H -0.1155 0.5378 0.3049 0.038 Uiso 1 1 calc R . . C46A C -0.1401(2) 0.3820(2) 0.32527(16) 0.0378(12) Uani 1 1 d . . . H46A H -0.1723 0.3523 0.3179 0.045 Uiso 1 1 calc R . . C41A C 0.0770(2) 0.5024(2) 0.47986(13) 0.0323(10) Uani 1 1 d . . . H41A H 0.0434 0.4794 0.4648 0.039 Uiso 1 1 calc R . . C78A C -0.0500(2) 0.7172(2) 0.26010(14) 0.0371(11) Uani 1 1 d . . . H78A H -0.0185 0.7031 0.2811 0.044 Uiso 1 1 calc R . . H78B H -0.0625 0.7595 0.2667 0.044 Uiso 1 1 calc R . . C15A C 0.0816(2) 0.8206(2) 0.30903(14) 0.0391(12) Uani 1 1 d . . . H15A H 0.0805 0.7761 0.3174 0.059 Uiso 1 1 calc R . . H15B H 0.1108 0.8252 0.2968 0.059 Uiso 1 1 calc R . . H15C H 0.0463 0.8317 0.2911 0.059 Uiso 1 1 calc R . . C35A C 0.2253(2) 0.4891(2) 0.47354(14) 0.0392(12) Uani 1 1 d . . . H35A H 0.2601 0.5064 0.4864 0.047 Uiso 1 1 calc R . . C77A C -0.0830(2) 0.7469(2) 0.19039(15) 0.0405(12) Uani 1 1 d . . . H77A H -0.0950 0.7896 0.1968 0.049 Uiso 1 1 calc R . . H77B H -0.0726 0.7512 0.1668 0.049 Uiso 1 1 calc R . . C64B C 0.4794(2) 0.5431(2) 0.11966(15) 0.0371(11) Uani 1 1 d . . . C37A C 0.1686(2) 0.4212(2) 0.42290(13) 0.0363(11) Uani 1 1 d . . . C52B C 0.2771(2) 0.1495(2) 0.16308(15) 0.0367(11) Uani 1 1 d . . . H52B H 0.2523 0.1578 0.1373 0.044 Uiso 1 1 calc R . . C10A C 0.1934(2) 0.7866(3) 0.43420(14) 0.0377(11) Uani 1 1 d . . . C63B C 0.5328(2) 0.5417(3) 0.11458(16) 0.0452(13) Uani 1 1 d . . . H63A H 0.5625 0.5615 0.1326 0.054 Uiso 1 1 calc R . . C18A C -0.0920(2) 0.8331(3) 0.39944(15) 0.0399(12) Uani 1 1 d . . . H18A H -0.0792 0.8694 0.4170 0.048 Uiso 1 1 calc R . . H18B H -0.1211 0.8492 0.3775 0.048 Uiso 1 1 calc R . . C12B C 0.5258(2) 0.1406(2) 0.21456(16) 0.0393(12) Uani 1 1 d . . . H12A H 0.5039 0.1777 0.2027 0.059 Uiso 1 1 calc R . . H12B H 0.5057 0.1160 0.2288 0.059 Uiso 1 1 calc R . . H12C H 0.5333 0.1132 0.1951 0.059 Uiso 1 1 calc R . . C43A C 0.0860(2) 0.4862(2) 0.52277(14) 0.0376(11) Uani 1 1 d . . . H43A H 0.0967 0.4410 0.5274 0.056 Uiso 1 1 calc R . . H43B H 0.0519 0.4939 0.5294 0.056 Uiso 1 1 calc R . . H43C H 0.1150 0.5138 0.5382 0.056 Uiso 1 1 calc R . . C5B C 0.62402(18) 0.2749(2) 0.22747(14) 0.0310(10) Uani 1 1 d . . . C4B C 0.6438(2) 0.3160(2) 0.29912(16) 0.0400(12) Uani 1 1 d . . . C22B C 0.4572(2) 0.4244(2) 0.25949(15) 0.0394(12) Uani 1 1 d . . . H22A H 0.4560 0.4108 0.2337 0.047 Uiso 1 1 calc R . . H22B H 0.4407 0.4678 0.2580 0.047 Uiso 1 1 calc R . . C23A C -0.0448(2) 0.6680(2) 0.40995(14) 0.0342(11) Uani 1 1 d . . . H23A H -0.0597 0.6332 0.4224 0.041 Uiso 1 1 calc R . . H23B H -0.0152 0.6497 0.4007 0.041 Uiso 1 1 calc R . . C42A C 0.0679(2) 0.5771(2) 0.47282(14) 0.0392(12) Uani 1 1 d . . . H42A H 0.0648 0.5867 0.4464 0.059 Uiso 1 1 calc R . . H42B H 0.0991 0.6005 0.4891 0.059 Uiso 1 1 calc R . . H42C H 0.0343 0.5902 0.4786 0.059 Uiso 1 1 calc R . . C7B C 0.6655(2) 0.2812(3) 0.17597(16) 0.0415(12) Uani 1 1 d . . . H7BA H 0.6828 0.3054 0.1609 0.050 Uiso 1 1 calc R . . C2A C 0.0045(2) 0.7811(2) 0.42181(13) 0.0303(10) Uani 1 1 d . . . C53A C 0.0862(2) 0.2910(2) 0.43076(16) 0.0473(14) Uani 1 1 d . . . H53A H 0.1179 0.3018 0.4520 0.071 Uiso 1 1 calc R . . H53B H 0.0980 0.2852 0.4081 0.071 Uiso 1 1 calc R . . H53C H 0.0696 0.2510 0.4363 0.071 Uiso 1 1 calc R . . C38A C 0.1664(2) 0.3795(3) 0.38707(14) 0.0442(13) Uani 1 1 d . . . H38A H 0.1283 0.3625 0.3768 0.053 Uiso 1 1 calc R . . C59B C 0.4352(2) 0.5135(2) 0.09201(14) 0.0340(11) Uani 1 1 d . . . C23B C 0.4503(2) 0.3080(2) 0.27977(15) 0.0394(12) Uani 1 1 d . . . H23C H 0.4496 0.2923 0.2545 0.047 Uiso 1 1 calc R . . H23D H 0.4290 0.2775 0.2906 0.047 Uiso 1 1 calc R . . C44B C 0.3692(2) 0.1030(2) 0.20187(15) 0.0378(12) Uani 1 1 d . . . H44B H 0.4039 0.0810 0.2013 0.045 Uiso 1 1 calc R . . C34A C 0.1791(2) 0.5045(2) 0.48530(14) 0.0341(11) Uani 1 1 d . . . H34A H 0.1832 0.5323 0.5062 0.041 Uiso 1 1 calc R . . C17B C 0.5177(2) 0.4271(2) 0.28425(15) 0.0381(12) Uani 1 1 d . . . H17B H 0.5386 0.4583 0.2731 0.046 Uiso 1 1 calc R . . C5A C 0.1451(2) 0.8150(2) 0.40890(14) 0.0324(10) Uani 1 1 d . . . C3B C 0.6090(2) 0.3644(2) 0.31473(15) 0.0389(11) Uani 1 1 d . . . H3BA H 0.6225 0.4089 0.3137 0.047 Uiso 1 1 calc R . . H3BB H 0.6115 0.3540 0.3412 0.047 Uiso 1 1 calc R . . C31A C 0.0439(2) 0.3457(2) 0.42444(13) 0.0346(11) Uani 1 1 d . . . C49B C 0.3834(2) 0.1685(2) 0.22383(14) 0.0370(11) Uani 1 1 d . . . H49C H 0.4068 0.1602 0.2497 0.044 Uiso 1 1 calc R . . H49D H 0.4040 0.1966 0.2111 0.044 Uiso 1 1 calc R . . C8B C 0.6565(2) 0.2148(3) 0.16888(16) 0.0422(12) Uani 1 1 d . . . H8BA H 0.6679 0.1946 0.1495 0.051 Uiso 1 1 calc R . . C45A C -0.1229(2) 0.3926(2) 0.36895(16) 0.0403(12) Uani 1 1 d . . . H45A H -0.1150 0.3506 0.3819 0.048 Uiso 1 1 calc R . . H45B H -0.1534 0.4130 0.3763 0.048 Uiso 1 1 calc R . . C27A C 0.0627(3) 0.9299(2) 0.42023(17) 0.0523(15) Uani 1 1 d . . . H27A H 0.0305 0.9228 0.3987 0.078 Uiso 1 1 calc R . . H27B H 0.0938 0.9427 0.4113 0.078 Uiso 1 1 calc R . . H27C H 0.0548 0.9640 0.4361 0.078 Uiso 1 1 calc R . . C48B C 0.3293(2) 0.2032(3) 0.22537(14) 0.0385(11) Uani 1 1 d . . . H48B H 0.3386 0.2453 0.2387 0.046 Uiso 1 1 calc R . . C3A C 0.0273(2) 0.8343(2) 0.45228(14) 0.0366(11) Uani 1 1 d . . . H3AA H -0.0014 0.8668 0.4516 0.044 Uiso 1 1 calc R . . H3AB H 0.0387 0.8147 0.4776 0.044 Uiso 1 1 calc R . . C75A C -0.0978(2) 0.6667(2) 0.25393(15) 0.0383(11) Uani 1 1 d . . . H75A H -0.1086 0.6618 0.2777 0.046 Uiso 1 1 calc R . . C56B C 0.3008(2) 0.4920(2) 0.11569(14) 0.0339(11) Uani 1 1 d . . . C80A C 0.1031(2) 0.6524(2) 0.16310(15) 0.0394(12) Uani 1 1 d . . . H80A H 0.1141 0.6922 0.1774 0.059 Uiso 1 1 calc R . . H80B H 0.0900 0.6624 0.1362 0.059 Uiso 1 1 calc R . . H80C H 0.1345 0.6232 0.1677 0.059 Uiso 1 1 calc R . . C81A C 0.0385(2) 0.5563(2) 0.15295(14) 0.0381(11) Uani 1 1 d . . . H81A H 0.0695 0.5264 0.1583 0.057 Uiso 1 1 calc R . . H81B H 0.0269 0.5663 0.1260 0.057 Uiso 1 1 calc R . . H81C H 0.0080 0.5366 0.1601 0.057 Uiso 1 1 calc R . . C78B C 0.3189(2) 0.4599(2) 0.18636(14) 0.0377(11) Uani 1 1 d . . . H78C H 0.3548 0.4414 0.1865 0.045 Uiso 1 1 calc R . . H78D H 0.3220 0.4766 0.2119 0.045 Uiso 1 1 calc R . . C37B C 0.3173(2) 0.1837(3) 0.03952(15) 0.0432(13) Uani 1 1 d . . . C75B C 0.2739(2) 0.4062(3) 0.17611(15) 0.0400(12) Uani 1 1 d . . . H75B H 0.2835 0.3706 0.1950 0.048 Uiso 1 1 calc R . . C22A C -0.0664(2) 0.7514(2) 0.35719(14) 0.0349(11) Uani 1 1 d . . . H22C H -0.0367 0.7339 0.3477 0.042 Uiso 1 1 calc R . . H22D H -0.0951 0.7692 0.3355 0.042 Uiso 1 1 calc R . . C73A C -0.1315(2) 0.6976(3) 0.18450(15) 0.0418(12) Uani 1 1 d . . . H73A H -0.1636 0.7130 0.1638 0.050 Uiso 1 1 calc R . . C38B C 0.2660(2) 0.2127(3) 0.04781(15) 0.0412(12) Uani 1 1 d . . . H38B H 0.2616 0.1919 0.0711 0.049 Uiso 1 1 calc R . . C18B C 0.5185(2) 0.4503(2) 0.32523(15) 0.0415(12) Uani 1 1 d . . . H18C H 0.5568 0.4518 0.3415 0.050 Uiso 1 1 calc R . . H18D H 0.5030 0.4942 0.3239 0.050 Uiso 1 1 calc R . . C14B C 0.6558(2) 0.3876(2) 0.20811(16) 0.0400(12) Uani 1 1 d . . . H14A H 0.6436 0.4024 0.2300 0.048 Uiso 1 1 calc R . . C74A C -0.1483(2) 0.6909(3) 0.22169(16) 0.0461(13) Uani 1 1 d . . . H74A H -0.1789 0.6599 0.2180 0.055 Uiso 1 1 calc R . . H74B H -0.1607 0.7331 0.2286 0.055 Uiso 1 1 calc R . . C63A C 0.2252(2) 0.5759(2) 0.27017(14) 0.0360(11) Uani 1 1 d . . . H63B H 0.2583 0.5993 0.2795 0.043 Uiso 1 1 calc R . . C28B C 0.3559(2) 0.1490(2) 0.13251(14) 0.0345(11) Uani 1 1 d . . . C21B C 0.4233(2) 0.3759(3) 0.27630(16) 0.0415(12) Uani 1 1 d . . . H21B H 0.3848 0.3736 0.2596 0.050 Uiso 1 1 calc R . . C19A C -0.1154(2) 0.7785(3) 0.41949(15) 0.0420(12) Uani 1 1 d . . . H19A H -0.1456 0.7962 0.4288 0.050 Uiso 1 1 calc R . . C65A C 0.1767(2) 0.6847(2) 0.25495(18) 0.0438(13) Uani 1 1 d . . . H65A H 0.1393 0.7010 0.2413 0.053 Uiso 1 1 calc R . . C66B C 0.5035(2) 0.5235(2) 0.19085(15) 0.0404(12) Uani 1 1 d . . . H66A H 0.4968 0.5380 0.2143 0.061 Uiso 1 1 calc R . . H66B H 0.5430 0.5237 0.1938 0.061 Uiso 1 1 calc R . . H66C H 0.4893 0.4798 0.1850 0.061 Uiso 1 1 calc R . . C30B C 0.3185(2) 0.0442(2) 0.14001(16) 0.0452(13) Uani 1 1 d . . . H30C H 0.3493 0.0144 0.1507 0.054 Uiso 1 1 calc R . . H30D H 0.2848 0.0255 0.1439 0.054 Uiso 1 1 calc R . . C29B C 0.3307(2) 0.1120(2) 0.15996(15) 0.0368(11) Uani 1 1 d . . . C65B C 0.4740(2) 0.5699(2) 0.15808(15) 0.0397(12) Uani 1 1 d . . . H65B H 0.4342 0.5708 0.1567 0.048 Uiso 1 1 calc R . . C4A C 0.0771(2) 0.8664(2) 0.44352(14) 0.0374(11) Uani 1 1 d . . . C19B C 0.4845(2) 0.4033(3) 0.34239(15) 0.0428(12) Uani 1 1 d . . . H19B H 0.4849 0.4187 0.3680 0.051 Uiso 1 1 calc R . . C14A C 0.0932(2) 0.8671(2) 0.34389(15) 0.0383(12) Uani 1 1 d . . . H14B H 0.0617 0.8631 0.3548 0.046 Uiso 1 1 calc R . . C26B C 0.6534(2) 0.2494(3) 0.31908(16) 0.0450(13) Uani 1 1 d . . . H26A H 0.6708 0.2202 0.3052 0.068 Uiso 1 1 calc R . . H26B H 0.6182 0.2314 0.3198 0.068 Uiso 1 1 calc R . . H26C H 0.6773 0.2547 0.3448 0.068 Uiso 1 1 calc R . . C39B C 0.2755(2) 0.2865(2) 0.05574(15) 0.0405(12) Uani 1 1 d . . . H39A H 0.3089 0.2929 0.0765 0.061 Uiso 1 1 calc R . . H39B H 0.2441 0.3048 0.0625 0.061 Uiso 1 1 calc R . . H39C H 0.2795 0.3080 0.0332 0.061 Uiso 1 1 calc R . . C15B C 0.6185(2) 0.4202(3) 0.17187(18) 0.0521(15) Uani 1 1 d . . . H15D H 0.5802 0.4083 0.1687 0.078 Uiso 1 1 calc R . . H15E H 0.6295 0.4058 0.1500 0.078 Uiso 1 1 calc R . . H15F H 0.6224 0.4671 0.1742 0.078 Uiso 1 1 calc R . . C20B C 0.4235(2) 0.4014(3) 0.31638(17) 0.0508(14) Uani 1 1 d . . . H20A H 0.4013 0.3726 0.3274 0.061 Uiso 1 1 calc R . . H20B H 0.4073 0.4450 0.3142 0.061 Uiso 1 1 calc R . . C6A C 0.1459(2) 0.8463(2) 0.37492(14) 0.0390(12) Uani 1 1 d . . . C33B C 0.4090(3) 0.1270(3) 0.05950(16) 0.0493(14) Uani 1 1 d . . . C40A C 0.2065(3) 0.3208(3) 0.39759(18) 0.0579(17) Uani 1 1 d . . . H40A H 0.2018 0.2931 0.3755 0.087 Uiso 1 1 calc R . . H40B H 0.1984 0.2961 0.4179 0.087 Uiso 1 1 calc R . . H40C H 0.2444 0.3364 0.4060 0.087 Uiso 1 1 calc R . . C62A C 0.2257(2) 0.5082(2) 0.27360(14) 0.0361(11) Uani 1 1 d . . . H62A H 0.2591 0.4864 0.2851 0.043 Uiso 1 1 calc R . . C27B C 0.7006(2) 0.3449(3) 0.30036(17) 0.0472(13) Uani 1 1 d . . . H27D H 0.6959 0.3893 0.2911 0.071 Uiso 1 1 calc R . . H27E H 0.7174 0.3192 0.2845 0.071 Uiso 1 1 calc R . . H27F H 0.7244 0.3445 0.3263 0.071 Uiso 1 1 calc R . . C13B C 0.6171(2) 0.1060(2) 0.26101(17) 0.0455(13) Uani 1 1 d . . . H13A H 0.6529 0.1211 0.2764 0.068 Uiso 1 1 calc R . . H13B H 0.6221 0.0768 0.2416 0.068 Uiso 1 1 calc R . . H13C H 0.5984 0.0833 0.2769 0.068 Uiso 1 1 calc R . . C60B C 0.4436(2) 0.4795(3) 0.06016(15) 0.0415(12) Uani 1 1 d . . . C47A C -0.1561(2) 0.4485(2) 0.30565(16) 0.0392(12) Uani 1 1 d . . . H47A H -0.1871 0.4673 0.3132 0.047 Uiso 1 1 calc R . . H47B H -0.1678 0.4429 0.2780 0.047 Uiso 1 1 calc R . . C32B C 0.3567(2) 0.1435(2) 0.06528(15) 0.0412(12) Uani 1 1 d . . . C24B C 0.5094(3) 0.3334(3) 0.34539(15) 0.0446(13) Uani 1 1 d . . . H24C H 0.5470 0.3335 0.3628 0.054 Uiso 1 1 calc R . . H24D H 0.4869 0.3035 0.3555 0.054 Uiso 1 1 calc R . . C68B C 0.3992(2) 0.4380(3) 0.03264(15) 0.0489(14) Uani 1 1 d . . . H68B H 0.3637 0.4451 0.0386 0.059 Uiso 1 1 calc R . . C20A C -0.1385(2) 0.7234(3) 0.39054(17) 0.0455(13) Uani 1 1 d . . . H20C H -0.1541 0.6889 0.4027 0.055 Uiso 1 1 calc R . . H20D H -0.1681 0.7405 0.3692 0.055 Uiso 1 1 calc R . . C11A C 0.1933(2) 0.7441(3) 0.46892(15) 0.0456(13) Uani 1 1 d . . . H11B H 0.1561 0.7471 0.4728 0.055 Uiso 1 1 calc R . . C53B C 0.2492(3) 0.0618(3) 0.07469(18) 0.0562(16) Uani 1 1 d . . . H53D H 0.2313 0.0925 0.0874 0.084 Uiso 1 1 calc R . . H53E H 0.2310 0.0199 0.0730 0.084 Uiso 1 1 calc R . . H53F H 0.2467 0.0773 0.0493 0.084 Uiso 1 1 calc R . . C45B C 0.3379(2) 0.0599(3) 0.22413(16) 0.0483(14) Uani 1 1 d . . . H45C H 0.3288 0.0178 0.2114 0.058 Uiso 1 1 calc R . . H45D H 0.3618 0.0520 0.2499 0.058 Uiso 1 1 calc R . . C36B C 0.3295(3) 0.2017(3) 0.00604(16) 0.0550(16) Uani 1 1 d . . . H36B H 0.3038 0.2269 -0.0120 0.066 Uiso 1 1 calc R . . C57B C 0.2855(2) 0.5461(3) 0.08415(17) 0.0447(13) Uani 1 1 d . . . H57C H 0.2629 0.5274 0.0602 0.054 Uiso 1 1 calc R . . H57D H 0.2642 0.5807 0.0918 0.054 Uiso 1 1 calc R . . C61B C 0.4987(2) 0.4792(3) 0.05637(17) 0.0496(14) Uani 1 1 d . . . H61B H 0.5058 0.4574 0.0358 0.060 Uiso 1 1 calc R . . C39A C 0.1801(2) 0.4218(3) 0.35626(15) 0.0536(15) Uani 1 1 d . . . H39D H 0.1764 0.3960 0.3336 0.080 Uiso 1 1 calc R . . H39E H 0.2178 0.4377 0.3656 0.080 Uiso 1 1 calc R . . H39F H 0.1548 0.4584 0.3503 0.080 Uiso 1 1 calc R . . C71B C 0.2565(2) 0.4356(2) 0.10617(14) 0.0341(11) Uani 1 1 d . . . H71B H 0.2541 0.4178 0.0807 0.041 Uiso 1 1 calc R . . C73B C 0.2018(2) 0.4907(3) 0.14592(17) 0.0512(15) Uani 1 1 d . . . H73B H 0.1652 0.5088 0.1454 0.061 Uiso 1 1 calc R . . C40B C 0.2117(2) 0.2026(3) 0.01552(16) 0.0515(15) Uani 1 1 d . . . H40D H 0.2082 0.1572 0.0082 0.077 Uiso 1 1 calc R . . H40E H 0.2124 0.2291 -0.0062 0.077 Uiso 1 1 calc R . . H40F H 0.1804 0.2152 0.0244 0.077 Uiso 1 1 calc R . . C50B C 0.2459(2) 0.1078(3) 0.18584(16) 0.0452(13) Uani 1 1 d . . . H50C H 0.2128 0.1310 0.1876 0.054 Uiso 1 1 calc R . . H50D H 0.2341 0.0666 0.1726 0.054 Uiso 1 1 calc R . . C9A C 0.2436(2) 0.7978(3) 0.42545(18) 0.0550(15) Uani 1 1 d . . . H9AA H 0.2766 0.7813 0.4417 0.066 Uiso 1 1 calc R . . C80B C 0.3582(3) 0.6375(3) 0.1016(2) 0.0607(18) Uani 1 1 d . . . H80D H 0.3572 0.6320 0.1276 0.091 Uiso 1 1 calc R . . H80E H 0.3336 0.6726 0.0898 0.091 Uiso 1 1 calc R . . H80F H 0.3956 0.6478 0.1014 0.091 Uiso 1 1 calc R . . C47B C 0.2988(2) 0.1595(3) 0.24714(16) 0.0466(13) Uani 1 1 d . . . H47C H 0.3224 0.1519 0.2730 0.056 Uiso 1 1 calc R . . H47D H 0.2648 0.1811 0.2487 0.056 Uiso 1 1 calc R . . C77B C 0.2466(2) 0.5451(3) 0.15766(18) 0.0503(14) Uani 1 1 d . . . H77C H 0.2487 0.5609 0.1832 0.060 Uiso 1 1 calc R . . H77D H 0.2367 0.5817 0.1400 0.060 Uiso 1 1 calc R . . C31B C 0.3112(2) 0.0545(3) 0.09771(17) 0.0487(14) Uani 1 1 d . . . C72B C 0.1999(2) 0.4647(3) 0.10590(17) 0.0492(14) Uani 1 1 d . . . H72C H 0.1711 0.4313 0.0982 0.059 Uiso 1 1 calc R . . H72D H 0.1904 0.5003 0.0874 0.059 Uiso 1 1 calc R . . C66A C 0.1904(2) 0.7075(3) 0.29633(19) 0.0564(16) Uani 1 1 d . . . H66D H 0.1626 0.6913 0.3076 0.085 Uiso 1 1 calc R . . H66E H 0.1908 0.7546 0.2971 0.085 Uiso 1 1 calc R . . H66F H 0.2265 0.6910 0.3104 0.085 Uiso 1 1 calc R . . C79B C 0.3039(2) 0.5166(2) 0.15703(15) 0.0375(11) Uani 1 1 d . . . H79B H 0.3324 0.5510 0.1645 0.045 Uiso 1 1 calc R . . C26A C 0.1253(2) 0.8796(3) 0.48022(16) 0.0503(15) Uani 1 1 d . . . H26D H 0.1339 0.8399 0.4950 0.075 Uiso 1 1 calc R . . H26E H 0.1142 0.9130 0.4952 0.075 Uiso 1 1 calc R . . H26F H 0.1577 0.8940 0.4733 0.075 Uiso 1 1 calc R . . C16B C 0.7166(2) 0.4081(3) 0.21487(19) 0.0523(15) Uani 1 1 d . . . H16A H 0.7400 0.3827 0.2355 0.078 Uiso 1 1 calc R . . H16B H 0.7206 0.4539 0.2215 0.078 Uiso 1 1 calc R . . H16C H 0.7276 0.4008 0.1920 0.078 Uiso 1 1 calc R . . C58B C 0.3391(2) 0.5734(3) 0.07919(16) 0.0442(13) Uani 1 1 d . . . C67A C 0.2188(2) 0.7142(3) 0.2359(2) 0.0568(17) Uani 1 1 d . . . H67A H 0.2172 0.7613 0.2369 0.085 Uiso 1 1 calc R . . H67B H 0.2097 0.7001 0.2097 0.085 Uiso 1 1 calc R . . H67C H 0.2558 0.6996 0.2493 0.085 Uiso 1 1 calc R . . C62B C 0.5416(2) 0.5107(3) 0.08265(16) 0.0507(14) Uani 1 1 d . . . H62B H 0.5770 0.5113 0.0791 0.061 Uiso 1 1 calc R . . C70B C 0.3909(3) 0.4590(4) -0.00964(17) 0.0668(19) Uani 1 1 d . . . H70D H 0.3831 0.5052 -0.0122 0.100 Uiso 1 1 calc R . . H70E H 0.3602 0.4350 -0.0261 0.100 Uiso 1 1 calc R . . H70F H 0.4244 0.4497 -0.0168 0.100 Uiso 1 1 calc R . . C35B C 0.3791(3) 0.1833(3) -0.00138(19) 0.069(2) Uani 1 1 d . . . H35B H 0.3854 0.1946 -0.0246 0.083 Uiso 1 1 calc R . . C67B C 0.4968(3) 0.6399(3) 0.16619(19) 0.0570(16) Uani 1 1 d . . . H67D H 0.4754 0.6689 0.1466 0.086 Uiso 1 1 calc R . . H67E H 0.5353 0.6408 0.1662 0.086 Uiso 1 1 calc R . . H67F H 0.4939 0.6539 0.1908 0.086 Uiso 1 1 calc R . . C74B C 0.2168(2) 0.4360(3) 0.17537(17) 0.0530(16) Uani 1 1 d . . . H74C H 0.1883 0.4021 0.1690 0.064 Uiso 1 1 calc R . . H74D H 0.2183 0.4532 0.2005 0.064 Uiso 1 1 calc R . . C12A C 0.2036(3) 0.6726(3) 0.46049(18) 0.0548(16) Uani 1 1 d . . . H12D H 0.1753 0.6584 0.4380 0.082 Uiso 1 1 calc R . . H12E H 0.2023 0.6458 0.4819 0.082 Uiso 1 1 calc R . . H12F H 0.2397 0.6686 0.4562 0.082 Uiso 1 1 calc R . . C13A C 0.2361(2) 0.7662(3) 0.50580(16) 0.0539(15) Uani 1 1 d . . . H13D H 0.2286 0.8109 0.5113 0.081 Uiso 1 1 calc R . . H13E H 0.2730 0.7633 0.5027 0.081 Uiso 1 1 calc R . . H13F H 0.2337 0.7385 0.5266 0.081 Uiso 1 1 calc R . . C16A C 0.0943(3) 0.9383(2) 0.33035(17) 0.0520(15) Uani 1 1 d . . . H16D H 0.1005 0.9673 0.3519 0.078 Uiso 1 1 calc R . . H16E H 0.0592 0.9486 0.3121 0.078 Uiso 1 1 calc R . . H16F H 0.1239 0.9434 0.3186 0.078 Uiso 1 1 calc R . . C46B C 0.2843(2) 0.0941(3) 0.22610(16) 0.0488(14) Uani 1 1 d . . . H46B H 0.2647 0.0661 0.2400 0.059 Uiso 1 1 calc R . . C54A C 0.0251(3) 0.3523(3) 0.46029(14) 0.0523(16) Uani 1 1 d . . . H54A H 0.0565 0.3637 0.4816 0.079 Uiso 1 1 calc R . . H54B H 0.0096 0.3114 0.4655 0.079 Uiso 1 1 calc R . . H54C H -0.0028 0.3861 0.4566 0.079 Uiso 1 1 calc R . . C7A C 0.1973(2) 0.8539(3) 0.36795(17) 0.0517(15) Uani 1 1 d . . . H7AA H 0.1989 0.8742 0.3454 0.062 Uiso 1 1 calc R . . C54B C 0.3378(3) 0.0008(3) 0.07971(19) 0.0612(17) Uani 1 1 d . . . H54D H 0.3766 -0.0034 0.0937 0.092 Uiso 1 1 calc R . . H54E H 0.3345 0.0119 0.0535 0.092 Uiso 1 1 calc R . . H54F H 0.3191 -0.0401 0.0806 0.092 Uiso 1 1 calc R . . C69B C 0.4128(3) 0.3649(3) 0.03717(18) 0.0626(18) Uani 1 1 d . . . H69D H 0.4166 0.3519 0.0632 0.094 Uiso 1 1 calc R . . H69E H 0.4472 0.3567 0.0311 0.094 Uiso 1 1 calc R . . H69F H 0.3832 0.3403 0.0201 0.094 Uiso 1 1 calc R . . C8A C 0.2454(3) 0.8326(4) 0.39320(18) 0.0650(19) Uani 1 1 d . . . H8AA H 0.2796 0.8415 0.3888 0.078 Uiso 1 1 calc R . . C34B C 0.4187(3) 0.1484(3) 0.02570(17) 0.0603(17) Uani 1 1 d . . . H34B H 0.4528 0.1389 0.0212 0.072 Uiso 1 1 calc R . . C41B C 0.4562(3) 0.0914(3) 0.08882(18) 0.0618(18) Uani 1 1 d . . . H41B H 0.4424 0.0770 0.1102 0.074 Uiso 1 1 calc R . . C81B C 0.3361(3) 0.5833(3) 0.03656(18) 0.0623(18) Uani 1 1 d . . . H81D H 0.3251 0.5430 0.0229 0.093 Uiso 1 1 calc R . . H81E H 0.3721 0.5964 0.0346 0.093 Uiso 1 1 calc R . . H81F H 0.3092 0.6169 0.0257 0.093 Uiso 1 1 calc R . . C43B C 0.4751(4) 0.0300(4) 0.0703(2) 0.090(3) Uani 1 1 d . . . H43D H 0.5067 0.0101 0.0884 0.135 Uiso 1 1 calc R . . H43E H 0.4854 0.0431 0.0478 0.135 Uiso 1 1 calc R . . H43F H 0.4450 -0.0010 0.0632 0.135 Uiso 1 1 calc R . . C42B C 0.5052(3) 0.1384(4) 0.1042(2) 0.080(2) Uani 1 1 d . . . H42D H 0.4934 0.1746 0.1170 0.119 Uiso 1 1 calc R . . H42E H 0.5177 0.1546 0.0833 0.119 Uiso 1 1 calc R . . H42F H 0.5353 0.1156 0.1220 0.119 Uiso 1 1 calc R . . C4S C 0.3592(4) 0.5473(6) 0.4505(2) 0.097(7) Uani 0.50 1 d PG A 1 H4SA H 0.3635 0.5705 0.4732 0.117 Uiso 0.50 1 calc PR A 1 C6S C 0.3264(4) 0.5729(4) 0.4160(3) 0.072(4) Uani 0.50 1 d PG A 1 H6SA H 0.3087 0.6133 0.4156 0.086 Uiso 0.50 1 calc PR A 1 C3S C 0.3199(3) 0.5383(4) 0.38206(19) 0.057(4) Uani 0.50 1 d PG A 1 H3SA H 0.2980 0.5555 0.3590 0.069 Uiso 0.50 1 calc PR A 1 C5S C 0.3463(4) 0.4781(4) 0.3826(3) 0.069(4) Uani 0.50 1 d PG A 1 H5SA H 0.3420 0.4549 0.3599 0.083 Uiso 0.50 1 calc PR A 1 C2S C 0.3792(3) 0.4524(4) 0.4171(4) 0.081(5) Uani 0.50 1 d PG A 1 H2SA H 0.3968 0.4121 0.4175 0.098 Uiso 0.50 1 calc PR A 1 C1S C 0.3856(3) 0.4870(6) 0.4511(3) 0.102(7) Uani 0.50 1 d PG A 1 H1SA H 0.4076 0.4699 0.4742 0.122 Uiso 0.50 1 calc PR A 1 O2A O 0.7930(3) 0.3880(3) 0.4352(2) 0.132(3) Uiso 1 1 d . . . O2B O 0.3307(3) 0.6751(4) 0.5897(2) 0.133(3) Uiso 1 1 d . . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Au1A 0.02757(9) 0.02392(8) 0.02476(9) -0.00030(6) 0.00725(7) -0.00207(6) Au2A 0.02788(8) 0.02307(8) 0.02152(9) -0.00102(6) 0.00513(7) -0.00149(6) Au3A 0.02739(9) 0.02104(8) 0.02464(9) -0.00110(6) 0.00825(7) -0.00136(6) Au1B 0.02561(9) 0.02450(8) 0.03032(10) 0.00095(7) 0.00819(7) 0.00121(6) Au2B 0.03055(9) 0.02689(9) 0.02754(9) 0.00120(7) 0.00451(7) 0.00095(7) Au3B 0.02939(9) 0.02532(8) 0.02847(9) 0.00252(7) 0.01200(7) 0.00164(7) O1A 0.0359(18) 0.0242(15) 0.0283(17) 0.0007(12) 0.0104(14) -0.0005(13) O1B 0.0267(16) 0.0266(16) 0.0311(17) 0.0040(13) 0.0065(14) 0.0032(12) N1A 0.035(2) 0.0257(19) 0.031(2) -0.0015(16) 0.0120(17) -0.0058(16) N3A 0.033(2) 0.0177(17) 0.030(2) 0.0002(14) 0.0140(17) -0.0031(15) N1B 0.030(2) 0.032(2) 0.033(2) 0.0022(17) 0.0087(17) 0.0000(16) N2A 0.039(2) 0.0260(19) 0.0184(19) -0.0003(15) 0.0024(16) -0.0013(16) N2B 0.041(2) 0.033(2) 0.032(2) -0.0053(18) -0.0021(19) 0.0017(18) N3B 0.036(2) 0.028(2) 0.037(2) 0.0083(17) 0.0142(18) 0.0053(17) C71A 0.027(2) 0.029(2) 0.031(2) 0.0034(18) 0.0082(19) 0.0038(18) C55A 0.031(2) 0.0172(19) 0.032(2) 0.0003(17) 0.014(2) -0.0047(17) C68A 0.033(2) 0.022(2) 0.029(2) -0.0018(18) 0.010(2) -0.0017(18) C9B 0.032(3) 0.033(3) 0.045(3) -0.005(2) 0.006(2) 0.004(2) C33A 0.035(2) 0.025(2) 0.025(2) 0.0021(18) 0.0023(19) 0.0025(19) C56A 0.034(2) 0.020(2) 0.027(2) 0.0021(17) 0.0080(19) 0.0007(18) C70A 0.040(3) 0.029(2) 0.038(3) -0.006(2) 0.018(2) -0.002(2) C59A 0.029(2) 0.023(2) 0.028(2) -0.0002(17) 0.0125(19) 0.0000(17) C55B 0.033(2) 0.027(2) 0.031(2) -0.0028(18) 0.013(2) 0.0024(19) C52A 0.029(2) 0.024(2) 0.023(2) -0.0061(17) 0.0085(18) -0.0017(17) C29A 0.033(2) 0.022(2) 0.029(2) -0.0003(18) 0.010(2) -0.0034(18) C25A 0.030(2) 0.034(2) 0.032(3) 0.008(2) 0.009(2) 0.005(2) C1B 0.027(2) 0.028(2) 0.030(2) 0.0001(19) 0.0049(19) -0.0003(18) C61A 0.040(3) 0.027(2) 0.031(3) -0.0002(19) 0.014(2) 0.002(2) C6B 0.026(2) 0.036(3) 0.041(3) 0.005(2) 0.008(2) 0.0021(19) C79A 0.036(3) 0.024(2) 0.040(3) 0.007(2) 0.010(2) 0.0055(19) C30A 0.042(3) 0.026(2) 0.026(2) -0.0028(18) 0.012(2) -0.004(2) C49A 0.032(2) 0.025(2) 0.042(3) -0.006(2) 0.015(2) -0.0013(19) C60A 0.032(2) 0.028(2) 0.023(2) -0.0028(18) 0.0104(19) -0.0010(18) C44A 0.039(3) 0.029(2) 0.034(3) -0.0034(19) 0.019(2) 0.000(2) C11B 0.032(2) 0.030(2) 0.042(3) 0.002(2) 0.009(2) 0.001(2) C1A 0.034(2) 0.023(2) 0.023(2) 0.0012(17) 0.0076(19) -0.0010(18) C51A 0.029(2) 0.031(2) 0.024(2) 0.0007(18) 0.0032(19) -0.0004(19) C76A 0.033(3) 0.033(2) 0.040(3) 0.008(2) 0.012(2) -0.002(2) C64A 0.037(3) 0.028(2) 0.037(3) -0.003(2) 0.017(2) -0.005(2) C17A 0.037(3) 0.030(2) 0.034(3) 0.007(2) 0.013(2) 0.008(2) C25B 0.047(3) 0.021(2) 0.039(3) 0.0035(19) 0.018(2) -0.002(2) C28A 0.036(2) 0.024(2) 0.021(2) -0.0030(17) 0.0085(19) -0.0015(18) C51B 0.036(3) 0.029(2) 0.041(3) 0.000(2) 0.011(2) -0.003(2) C24A 0.034(3) 0.041(3) 0.036(3) 0.006(2) 0.013(2) 0.005(2) C58A 0.040(3) 0.029(2) 0.030(2) 0.0054(19) 0.017(2) 0.002(2) C69A 0.043(3) 0.026(2) 0.033(3) -0.0015(19) 0.020(2) -0.002(2) C72A 0.041(3) 0.037(3) 0.037(3) 0.005(2) 0.007(2) -0.001(2) C76B 0.036(3) 0.044(3) 0.038(3) -0.009(2) 0.016(2) -0.012(2) C10B 0.027(2) 0.030(2) 0.042(3) 0.003(2) 0.009(2) 0.0033(19) C32A 0.030(2) 0.029(2) 0.021(2) 0.0023(18) -0.0030(18) 0.0010(18) C50A 0.032(2) 0.025(2) 0.038(3) -0.006(2) 0.005(2) 0.0018(19) C2B 0.026(2) 0.038(3) 0.031(3) 0.000(2) 0.003(2) 0.000(2) C36A 0.037(3) 0.041(3) 0.033(3) -0.003(2) 0.003(2) 0.004(2) C21A 0.029(2) 0.042(3) 0.037(3) 0.004(2) 0.003(2) -0.005(2) C57A 0.036(3) 0.033(2) 0.029(2) 0.0055(19) 0.012(2) -0.002(2) C48A 0.029(2) 0.027(2) 0.041(3) 0.000(2) 0.013(2) 0.0048(19) C46A 0.027(2) 0.030(2) 0.058(3) -0.010(2) 0.015(2) -0.0075(19) C41A 0.039(3) 0.028(2) 0.027(2) -0.0027(19) 0.004(2) 0.005(2) C78A 0.045(3) 0.030(2) 0.039(3) 0.001(2) 0.017(2) 0.009(2) C15A 0.044(3) 0.038(3) 0.034(3) 0.004(2) 0.010(2) 0.003(2) C35A 0.041(3) 0.038(3) 0.033(3) -0.005(2) 0.003(2) -0.002(2) C77A 0.051(3) 0.032(3) 0.039(3) 0.007(2) 0.013(2) 0.010(2) C64B 0.044(3) 0.030(2) 0.041(3) 0.009(2) 0.019(2) 0.000(2) C37A 0.045(3) 0.036(3) 0.023(2) -0.001(2) 0.002(2) 0.007(2) C52B 0.030(2) 0.034(3) 0.040(3) 0.005(2) 0.001(2) -0.004(2) C10A 0.033(3) 0.042(3) 0.034(3) -0.007(2) 0.003(2) -0.010(2) C63B 0.038(3) 0.053(3) 0.048(3) 0.011(3) 0.017(3) -0.005(2) C18A 0.039(3) 0.040(3) 0.041(3) 0.006(2) 0.011(2) 0.009(2) C12B 0.031(3) 0.025(2) 0.060(3) 0.004(2) 0.009(2) -0.0030(19) C43A 0.047(3) 0.034(3) 0.033(3) 0.000(2) 0.013(2) -0.002(2) C5B 0.023(2) 0.031(2) 0.037(3) 0.001(2) 0.006(2) 0.0060(18) C4B 0.035(3) 0.040(3) 0.042(3) -0.003(2) 0.007(2) 0.004(2) C22B 0.042(3) 0.033(3) 0.045(3) -0.001(2) 0.015(2) 0.007(2) C23A 0.033(3) 0.035(3) 0.034(3) 0.007(2) 0.008(2) -0.004(2) C42A 0.047(3) 0.036(3) 0.032(3) 0.001(2) 0.007(2) 0.003(2) C7B 0.039(3) 0.044(3) 0.047(3) 0.001(2) 0.021(2) -0.001(2) C2A 0.037(3) 0.026(2) 0.029(2) 0.0024(18) 0.010(2) 0.0029(19) C53A 0.058(4) 0.030(3) 0.039(3) 0.008(2) -0.009(3) 0.003(2) C38A 0.047(3) 0.054(3) 0.027(3) -0.012(2) 0.003(2) 0.002(3) C59B 0.040(3) 0.029(2) 0.040(3) 0.012(2) 0.022(2) 0.004(2) C23B 0.040(3) 0.040(3) 0.043(3) -0.003(2) 0.019(2) -0.009(2) C44B 0.029(2) 0.035(3) 0.043(3) 0.010(2) 0.001(2) -0.003(2) C34A 0.039(3) 0.030(2) 0.028(3) -0.0048(19) 0.002(2) -0.001(2) C17B 0.043(3) 0.026(2) 0.053(3) -0.006(2) 0.025(3) -0.008(2) C5A 0.033(2) 0.028(2) 0.039(3) -0.004(2) 0.015(2) -0.0064(19) C3B 0.038(3) 0.036(3) 0.041(3) -0.002(2) 0.009(2) 0.000(2) C31A 0.049(3) 0.023(2) 0.028(2) -0.0005(19) 0.007(2) -0.006(2) C49B 0.033(3) 0.041(3) 0.034(3) 0.005(2) 0.005(2) -0.011(2) C8B 0.039(3) 0.044(3) 0.047(3) -0.003(2) 0.018(2) 0.006(2) C45A 0.039(3) 0.033(3) 0.057(3) 0.001(2) 0.026(3) -0.001(2) C27A 0.074(4) 0.030(3) 0.060(4) -0.008(3) 0.032(3) 0.000(3) C48B 0.040(3) 0.041(3) 0.034(3) -0.001(2) 0.009(2) -0.004(2) C3A 0.043(3) 0.032(2) 0.036(3) -0.004(2) 0.015(2) 0.004(2) C75A 0.041(3) 0.042(3) 0.036(3) 0.005(2) 0.017(2) 0.009(2) C56B 0.033(2) 0.032(2) 0.041(3) -0.002(2) 0.015(2) 0.007(2) C80A 0.045(3) 0.038(3) 0.043(3) 0.006(2) 0.024(2) 0.001(2) C81A 0.051(3) 0.036(3) 0.031(3) -0.001(2) 0.017(2) -0.001(2) C78B 0.038(3) 0.045(3) 0.035(3) -0.006(2) 0.018(2) -0.006(2) C37B 0.046(3) 0.043(3) 0.036(3) -0.011(2) 0.004(2) 0.009(2) C75B 0.042(3) 0.050(3) 0.033(3) -0.008(2) 0.018(2) -0.014(2) C22A 0.034(3) 0.038(3) 0.032(3) 0.007(2) 0.007(2) 0.006(2) C73A 0.040(3) 0.045(3) 0.040(3) 0.009(2) 0.011(2) 0.010(2) C38B 0.044(3) 0.042(3) 0.031(3) -0.005(2) 0.000(2) 0.002(2) C18B 0.048(3) 0.031(3) 0.048(3) -0.008(2) 0.019(3) -0.005(2) C14B 0.038(3) 0.035(3) 0.052(3) 0.005(2) 0.020(2) 0.003(2) C74A 0.036(3) 0.051(3) 0.053(3) 0.009(3) 0.016(3) 0.013(2) C63A 0.028(2) 0.039(3) 0.042(3) -0.003(2) 0.011(2) -0.004(2) C28B 0.030(2) 0.030(2) 0.038(3) 0.002(2) 0.000(2) 0.0049(19) C21B 0.035(3) 0.043(3) 0.047(3) -0.001(2) 0.013(2) -0.003(2) C19A 0.034(3) 0.049(3) 0.046(3) 0.008(2) 0.017(2) 0.010(2) C65A 0.030(3) 0.030(3) 0.071(4) -0.002(2) 0.014(3) -0.004(2) C66B 0.048(3) 0.037(3) 0.041(3) 0.000(2) 0.019(2) 0.002(2) C30B 0.043(3) 0.027(2) 0.055(4) -0.001(2) -0.004(3) 0.001(2) C29B 0.034(3) 0.029(2) 0.042(3) 0.004(2) 0.003(2) -0.003(2) C65B 0.043(3) 0.028(2) 0.054(3) -0.001(2) 0.022(3) 0.002(2) C4A 0.049(3) 0.029(2) 0.038(3) -0.008(2) 0.019(2) -0.003(2) C19B 0.051(3) 0.045(3) 0.038(3) -0.010(2) 0.021(3) -0.005(3) C14A 0.049(3) 0.027(2) 0.041(3) 0.005(2) 0.016(2) -0.005(2) C26B 0.045(3) 0.041(3) 0.042(3) 0.001(2) 0.000(3) -0.004(2) C39B 0.043(3) 0.036(3) 0.040(3) -0.007(2) 0.007(2) 0.008(2) C15B 0.050(3) 0.038(3) 0.075(4) 0.017(3) 0.030(3) 0.010(3) C20B 0.051(3) 0.054(3) 0.056(4) -0.004(3) 0.030(3) 0.005(3) C6A 0.045(3) 0.038(3) 0.036(3) -0.003(2) 0.016(2) -0.014(2) C33B 0.053(4) 0.050(3) 0.039(3) -0.003(3) 0.004(3) 0.016(3) C40A 0.062(4) 0.055(4) 0.049(4) -0.020(3) 0.003(3) 0.017(3) C62A 0.029(2) 0.043(3) 0.036(3) 0.002(2) 0.008(2) 0.006(2) C27B 0.039(3) 0.043(3) 0.053(3) -0.010(3) 0.003(3) 0.000(2) C13B 0.040(3) 0.036(3) 0.056(4) 0.014(2) 0.006(3) 0.003(2) C60B 0.044(3) 0.049(3) 0.037(3) 0.011(2) 0.020(2) 0.003(2) C47A 0.026(2) 0.036(3) 0.053(3) -0.007(2) 0.008(2) 0.000(2) C32B 0.047(3) 0.036(3) 0.033(3) -0.008(2) -0.001(2) 0.008(2) C24B 0.053(3) 0.042(3) 0.040(3) 0.001(2) 0.016(3) -0.003(3) C68B 0.054(3) 0.061(4) 0.041(3) 0.001(3) 0.027(3) -0.003(3) C20A 0.026(2) 0.051(3) 0.057(4) 0.015(3) 0.007(2) 0.001(2) C11A 0.036(3) 0.052(3) 0.043(3) 0.004(3) 0.000(2) -0.008(2) C53B 0.063(4) 0.036(3) 0.054(4) -0.006(3) -0.007(3) -0.008(3) C45B 0.045(3) 0.048(3) 0.046(3) 0.016(3) 0.003(3) -0.009(3) C36B 0.063(4) 0.058(4) 0.037(3) -0.001(3) 0.002(3) 0.024(3) C57B 0.038(3) 0.038(3) 0.058(4) 0.005(3) 0.014(3) 0.008(2) C61B 0.050(3) 0.062(4) 0.046(3) 0.007(3) 0.029(3) 0.004(3) C39A 0.046(3) 0.083(4) 0.031(3) -0.008(3) 0.010(3) 0.007(3) C71B 0.031(2) 0.038(3) 0.034(3) -0.007(2) 0.010(2) 0.000(2) C73B 0.031(3) 0.068(4) 0.059(4) -0.015(3) 0.020(3) 0.000(3) C40B 0.052(3) 0.048(3) 0.043(3) -0.011(3) -0.005(3) 0.007(3) C50B 0.036(3) 0.041(3) 0.054(4) 0.007(2) 0.006(3) -0.011(2) C9A 0.036(3) 0.073(4) 0.055(4) 0.000(3) 0.012(3) -0.007(3) C80B 0.054(4) 0.029(3) 0.096(5) 0.011(3) 0.016(4) 0.008(3) C47B 0.039(3) 0.058(3) 0.044(3) 0.011(3) 0.014(3) -0.008(3) C77B 0.041(3) 0.057(3) 0.057(4) -0.022(3) 0.020(3) 0.004(3) C31B 0.054(3) 0.033(3) 0.048(3) -0.008(2) -0.004(3) -0.004(2) C72B 0.031(3) 0.058(4) 0.059(4) -0.009(3) 0.014(3) 0.002(3) C66A 0.041(3) 0.043(3) 0.087(5) -0.025(3) 0.023(3) -0.013(3) C79B 0.032(3) 0.038(3) 0.044(3) -0.013(2) 0.014(2) -0.001(2) C26A 0.056(4) 0.052(3) 0.045(3) -0.023(3) 0.017(3) -0.018(3) C16B 0.043(3) 0.040(3) 0.080(4) -0.001(3) 0.027(3) -0.008(2) C58B 0.045(3) 0.034(3) 0.057(4) 0.016(2) 0.019(3) 0.014(2) C67A 0.038(3) 0.040(3) 0.092(5) 0.010(3) 0.018(3) -0.013(2) C62B 0.043(3) 0.068(4) 0.048(3) 0.006(3) 0.024(3) -0.004(3) C70B 0.068(4) 0.095(5) 0.044(4) -0.003(3) 0.027(3) -0.006(4) C35B 0.084(5) 0.081(5) 0.044(4) 0.001(3) 0.019(4) 0.040(4) C67B 0.070(4) 0.033(3) 0.068(4) 0.000(3) 0.019(3) -0.003(3) C74B 0.037(3) 0.081(4) 0.050(3) -0.023(3) 0.029(3) -0.020(3) C12A 0.046(3) 0.045(3) 0.059(4) 0.000(3) -0.008(3) -0.007(3) C13A 0.046(3) 0.068(4) 0.039(3) 0.006(3) -0.003(3) -0.016(3) C16A 0.072(4) 0.032(3) 0.052(4) 0.010(2) 0.017(3) -0.005(3) C46B 0.043(3) 0.050(3) 0.050(3) 0.018(3) 0.009(3) -0.011(3) C54A 0.094(5) 0.035(3) 0.027(3) 0.004(2) 0.016(3) -0.016(3) C7A 0.047(3) 0.068(4) 0.044(3) 0.008(3) 0.018(3) -0.011(3) C54B 0.067(4) 0.042(3) 0.069(4) -0.015(3) 0.011(4) -0.003(3) C69B 0.083(5) 0.063(4) 0.057(4) -0.018(3) 0.046(4) -0.011(4) C8A 0.042(3) 0.104(6) 0.055(4) 0.002(4) 0.022(3) -0.016(4) C34B 0.067(4) 0.073(4) 0.044(3) 0.003(3) 0.019(3) 0.035(4) C41B 0.060(4) 0.075(4) 0.051(4) 0.012(3) 0.017(3) 0.032(4) C81B 0.059(4) 0.065(4) 0.068(4) 0.036(3) 0.026(3) 0.023(3) C43B 0.100(6) 0.086(6) 0.092(6) 0.030(5) 0.040(5) 0.062(5) C42B 0.051(4) 0.133(7) 0.055(4) -0.008(4) 0.017(3) 0.019(4) C4S 0.131(15) 0.131(14) 0.054(9) -0.047(10) 0.063(10) -0.103(13) C6S 0.104(12) 0.057(8) 0.069(10) -0.018(7) 0.049(9) -0.035(8) C3S 0.093(10) 0.054(7) 0.036(6) -0.008(5) 0.035(6) -0.043(7) C5S 0.053(8) 0.111(12) 0.058(8) -0.027(8) 0.040(7) -0.040(8) C2S 0.030(6) 0.088(11) 0.132(15) 0.023(11) 0.032(8) -0.008(7) C1S 0.042(8) 0.171(19) 0.069(11) 0.046(12) -0.021(8) -0.066(11) _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 Au1A C1A 1.978(4) . ? Au1A O1A 2.027(3) . ? Au1A Au2A 3.3150(3) . ? Au1A Au3A 3.3518(3) . ? Au2A C28A 1.986(4) . ? Au2A O1A 2.034(3) . ? Au2A Au3A 3.2860(3) . ? Au3A C55A 1.972(4) . ? Au3A O1A 2.017(3) . ? Au1B C1B 1.984(5) . ? Au1B O1B 2.018(3) . ? Au1B Au3B 3.2559(3) . ? Au1B Au2B 3.3619(3) . ? Au2B C28B 1.982(5) . ? Au2B O1B 2.022(3) . ? Au2B Au3B 3.3013(3) . ? Au3B C55B 1.975(4) . ? Au3B O1B 2.023(3) . ? N1A C1A 1.317(5) . ? N1A C5A 1.469(6) . ? N1A C4A 1.526(6) . ? N3A C55A 1.313(5) . ? N3A C59A 1.459(6) . ? N3A C58A 1.528(6) . ? N1B C1B 1.305(6) . ? N1B C5B 1.474(6) . ? N1B C4B 1.528(6) . ? N2A C28A 1.303(6) . ? N2A C32A 1.475(6) . ? N2A C31A 1.526(6) . ? N2B C28B 1.319(6) . ? N2B C32B 1.458(7) . ? N2B C31B 1.521(7) . ? N3B C55B 1.311(6) . ? N3B C59B 1.455(6) . ? N3B C58B 1.526(6) . ? C71A C72A 1.538(6) . ? C71A C76A 1.546(6) . ? C71A C56A 1.550(6) . ? C71A H71A 0.9800 . ? C55A C56A 1.540(6) . ? C68A C60A 1.520(6) . ? C68A C69A 1.534(6) . ? C68A C70A 1.542(6) . ? C68A H68A 0.9800 . ? C9B C8B 1.376(7) . ? C9B C10B 1.396(7) . ? C9B H9BA 0.9300 . ? C33A C34A 1.395(6) . ? C33A C32A 1.411(6) . ? C33A C41A 1.521(7) . ? C56A C57A 1.559(6) . ? C56A C79A 1.565(6) . ? C70A H70A 0.9600 . ? C70A H70B 0.9600 . ? C70A H70C 0.9600 . ? C59A C64A 1.404(6) . ? C59A C60A 1.417(6) . ? C55B C56B 1.527(6) . ? C52A C51A 1.534(6) . ? C52A C50A 1.552(6) . ? C52A C29A 1.572(6) . ? C52A H52A 0.9800 . ? C29A C28A 1.534(6) . ? C29A C30A 1.556(6) . ? C29A C44A 1.572(6) . ? C25A C23A 1.544(7) . ? C25A C24A 1.546(6) . ? C25A C2A 1.552(6) . ? C25A H25A 0.9800 . ? C1B C2B 1.537(6) . ? C61A C62A 1.379(7) . ? C61A C60A 1.394(6) . ? C61A H61A 0.9300 . ? C6B C5B 1.394(7) . ? C6B C7B 1.397(7) . ? C6B C14B 1.531(6) . ? C79A C78A 1.547(7) . ? C79A C77A 1.554(7) . ? C79A H79A 0.9800 . ? C30A C31A 1.520(7) . ? C30A H30A 0.9700 . ? C30A H30B 0.9700 . ? C49A C44A 1.536(6) . ? C49A C48A 1.547(7) . ? C49A H49A 0.9700 . ? C49A H49B 0.9700 . ? C44A C45A 1.545(7) . ? C44A H44A 0.9800 . ? C11B C10B 1.524(7) . ? C11B C13B 1.530(6) . ? C11B C12B 1.548(7) . ? C11B H11A 0.9800 . ? C1A C2A 1.524(6) . ? C51A C48A 1.529(6) . ? C51A H51A 0.9700 . ? C51A H51B 0.9700 . ? C76A C75A 1.536(7) . ? C76A H76A 0.9700 . ? C76A H76B 0.9700 . ? C64A C63A 1.398(7) . ? C64A C65A 1.531(6) . ? C17A C22A 1.530(7) . ? C17A C18A 1.535(7) . ? C17A C2A 1.573(6) . ? C17A H17A 0.9800 . ? C25B C23B 1.532(7) . ? C25B C24B 1.538(7) . ? C25B C2B 1.561(6) . ? C25B H25B 0.9800 . ? C51B C48B 1.532(7) . ? C51B C52B 1.539(7) . ? C51B H51C 0.9700 . ? C51B H51D 0.9700 . ? C24A C19A 1.536(7) . ? C24A H24A 0.9700 . ? C24A H24B 0.9700 . ? C58A C81A 1.525(6) . ? C58A C57A 1.528(6) . ? C58A C80A 1.530(6) . ? C69A H69A 0.9600 . ? C69A H69B 0.9600 . ? C69A H69C 0.9600 . ? C72A C73A 1.548(7) . ? C72A H72A 0.9700 . ? C72A H72B 0.9700 . ? C76B C71B 1.540(7) . ? C76B C75B 1.542(7) . ? C76B H76C 0.9700 . ? C76B H76D 0.9700 . ? C10B C5B 1.410(6) . ? C32A C37A 1.397(7) . ? C50A C46A 1.527(6) . ? C50A H50A 0.9700 . ? C50A H50B 0.9700 . ? C2B C3B 1.560(7) . ? C2B C17B 1.575(7) . ? C36A C35A 1.382(7) . ? C36A C37A 1.385(7) . ? C36A H36A 0.9300 . ? C21A C20A 1.528(7) . ? C21A C23A 1.545(7) . ? C21A C22A 1.545(7) . ? C21A H21A 0.9800 . ? C57A H57A 0.9700 . ? C57A H57B 0.9700 . ? C48A C47A 1.538(6) . ? C48A H48A 0.9800 . ? C46A C47A 1.530(7) . ? C46A C45A 1.538(7) . ? C46A H46A 0.9800 . ? C41A C42A 1.547(6) . ? C41A C43A 1.547(6) . ? C41A H41A 0.9800 . ? C78A C75A 1.542(7) . ? C78A H78A 0.9700 . ? C78A H78B 0.9700 . ? C15A C14A 1.541(7) . ? C15A H15A 0.9600 . ? C15A H15B 0.9600 . ? C15A H15C 0.9600 . ? C35A C34A 1.374(7) . ? C35A H35A 0.9300 . ? C77A C73A 1.539(7) . ? C77A H77A 0.9700 . ? C77A H77B 0.9700 . ? C64B C63B 1.397(7) . ? C64B C59B 1.400(7) . ? C64B C65B 1.541(7) . ? C37A C38A 1.543(7) . ? C52B C50B 1.544(7) . ? C52B C29B 1.571(7) . ? C52B H52B 0.9800 . ? C10A C9A 1.397(7) . ? C10A C5A 1.413(7) . ? C10A C11A 1.531(7) . ? C63B C62B 1.393(8) . ? C63B H63A 0.9300 . ? C18A C19A 1.534(7) . ? C18A H18A 0.9700 . ? C18A H18B 0.9700 . ? C12B H12A 0.9600 . ? C12B H12B 0.9600 . ? C12B H12C 0.9600 . ? C43A H43A 0.9600 . ? C43A H43B 0.9600 . ? C43A H43C 0.9600 . ? C4B C27B 1.523(7) . ? C4B C26B 1.525(7) . ? C4B C3B 1.526(7) . ? C22B C17B 1.522(7) . ? C22B C21B 1.534(7) . ? C22B H22A 0.9700 . ? C22B H22B 0.9700 . ? C23A H23A 0.9700 . ? C23A H23B 0.9700 . ? C42A H42A 0.9600 . ? C42A H42B 0.9600 . ? C42A H42C 0.9600 . ? C7B C8B 1.383(7) . ? C7B H7BA 0.9300 . ? C2A C3A 1.538(6) . ? C53A C31A 1.507(7) . ? C53A H53A 0.9600 . ? C53A H53B 0.9600 . ? C53A H53C 0.9600 . ? C38A C39A 1.527(8) . ? C38A C40A 1.535(7) . ? C38A H38A 0.9800 . ? C59B C60B 1.415(7) . ? C23B C21B 1.527(7) . ? C23B H23C 0.9700 . ? C23B H23D 0.9700 . ? C44B C49B 1.544(7) . ? C44B C45B 1.548(7) . ? C44B C29B 1.564(7) . ? C44B H44B 0.9800 . ? C34A H34A 0.9300 . ? C17B C18B 1.558(7) . ? C17B H17B 0.9800 . ? C5A C6A 1.396(7) . ? C3B H3BA 0.9700 . ? C3B H3BB 0.9700 . ? C31A C54A 1.512(7) . ? C49B C48B 1.537(7) . ? C49B H49C 0.9700 . ? C49B H49D 0.9700 . ? C8B H8BA 0.9300 . ? C45A H45A 0.9700 . ? C45A H45B 0.9700 . ? C27A C4A 1.531(7) . ? C27A H27A 0.9600 . ? C27A H27B 0.9600 . ? C27A H27C 0.9600 . ? C48B C47B 1.532(7) . ? C48B H48B 0.9800 . ? C3A C4A 1.515(7) . ? C3A H3AA 0.9700 . ? C3A H3AB 0.9700 . ? C75A C74A 1.536(7) . ? C75A H75A 0.9800 . ? C56B C57B 1.557(7) . ? C56B C71B 1.562(7) . ? C56B C79B 1.566(7) . ? C80A H80A 0.9600 . ? C80A H80B 0.9600 . ? C80A H80C 0.9600 . ? C81A H81A 0.9600 . ? C81A H81B 0.9600 . ? C81A H81C 0.9600 . ? C78B C75B 1.534(7) . ? C78B C79B 1.544(7) . ? C78B H78C 0.9700 . ? C78B H78D 0.9700 . ? C37B C36B 1.386(8) . ? C37B C32B 1.410(7) . ? C37B C38B 1.517(7) . ? C75B C74B 1.542(7) . ? C75B H75B 0.9800 . ? C22A H22C 0.9700 . ? C22A H22D 0.9700 . ? C73A C74A 1.532(7) . ? C73A H73A 0.9800 . ? C38B C40B 1.533(7) . ? C38B C39B 1.536(7) . ? C38B H38B 0.9800 . ? C18B C19B 1.526(7) . ? C18B H18C 0.9700 . ? C18B H18D 0.9700 . ? C14B C16B 1.524(7) . ? C14B C15B 1.532(7) . ? C14B H14A 0.9800 . ? C74A H74A 0.9700 . ? C74A H74B 0.9700 . ? C63A C62A 1.383(7) . ? C63A H63B 0.9300 . ? C28B C29B 1.523(7) . ? C21B C20B 1.546(7) . ? C21B H21B 0.9800 . ? C19A C20A 1.533(8) . ? C19A H19A 0.9800 . ? C65A C66A 1.518(8) . ? C65A C67A 1.536(7) . ? C65A H65A 0.9800 . ? C66B C65B 1.534(7) . ? C66B H66A 0.9600 . ? C66B H66B 0.9600 . ? C66B H66C 0.9600 . ? C30B C31B 1.511(8) . ? C30B C29B 1.549(7) . ? C30B H30C 0.9700 . ? C30B H30D 0.9700 . ? C65B C67B 1.532(7) . ? C65B H65B 0.9800 . ? C4A C26A 1.544(7) . ? C19B C24B 1.545(7) . ? C19B C20B 1.546(8) . ? C19B H19B 0.9800 . ? C14A C6A 1.529(7) . ? C14A C16A 1.534(6) . ? C14A H14B 0.9800 . ? C26B H26A 0.9600 . ? C26B H26B 0.9600 . ? C26B H26C 0.9600 . ? C39B H39A 0.9600 . ? C39B H39B 0.9600 . ? C39B H39C 0.9600 . ? C15B H15D 0.9600 . ? C15B H15E 0.9600 . ? C15B H15F 0.9600 . ? C20B H20A 0.9700 . ? C20B H20B 0.9700 . ? C6A C7A 1.385(7) . ? C33B C34B 1.389(8) . ? C33B C32B 1.420(8) . ? C33B C41B 1.527(8) . ? C40A H40A 0.9600 . ? C40A H40B 0.9600 . ? C40A H40C 0.9600 . ? C62A H62A 0.9300 . ? C27B H27D 0.9600 . ? C27B H27E 0.9600 . ? C27B H27F 0.9600 . ? C13B H13A 0.9600 . ? C13B H13B 0.9600 . ? C13B H13C 0.9600 . ? C60B C61B 1.420(7) . ? C60B C68B 1.520(8) . ? C47A H47A 0.9700 . ? C47A H47B 0.9700 . ? C24B H24C 0.9700 . ? C24B H24D 0.9700 . ? C68B C69B 1.524(8) . ? C68B C70B 1.552(8) . ? C68B H68B 0.9800 . ? C20A H20C 0.9700 . ? C20A H20D 0.9700 . ? C11A C13A 1.524(7) . ? C11A C12A 1.525(8) . ? C11A H11B 0.9800 . ? C53B C31B 1.543(8) . ? C53B H53D 0.9600 . ? C53B H53E 0.9600 . ? C53B H53F 0.9600 . ? C45B C46B 1.529(8) . ? C45B H45C 0.9700 . ? C45B H45D 0.9700 . ? C36B C35B 1.390(9) . ? C36B H36B 0.9300 . ? C57B C58B 1.508(7) . ? C57B H57C 0.9700 . ? C57B H57D 0.9700 . ? C61B C62B 1.374(8) . ? C61B H61B 0.9300 . ? C39A H39D 0.9600 . ? C39A H39E 0.9600 . ? C39A H39F 0.9600 . ? C71B C72B 1.530(7) . ? C71B H71B 0.9800 . ? C73B C74B 1.516(9) . ? C73B C72B 1.536(8) . ? C73B C77B 1.544(8) . ? C73B H73B 0.9800 . ? C40B H40D 0.9600 . ? C40B H40E 0.9600 . ? C40B H40F 0.9600 . ? C50B C46B 1.529(7) . ? C50B H50C 0.9700 . ? C50B H50D 0.9700 . ? C9A C8A 1.382(9) . ? C9A H9AA 0.9300 . ? C80B C58B 1.541(8) . ? C80B H80D 0.9600 . ? C80B H80E 0.9600 . ? C80B H80F 0.9600 . ? C47B C46B 1.526(8) . ? C47B H47C 0.9700 . ? C47B H47D 0.9700 . ? C77B C79B 1.548(7) . ? C77B H77C 0.9700 . ? C77B H77D 0.9700 . ? C31B C54B 1.521(8) . ? C72B H72C 0.9700 . ? C72B H72D 0.9700 . ? C66A H66D 0.9600 . ? C66A H66E 0.9600 . ? C66A H66F 0.9600 . ? C79B H79B 0.9800 . ? C26A H26D 0.9600 . ? C26A H26E 0.9600 . ? C26A H26F 0.9600 . ? C16B H16A 0.9600 . ? C16B H16B 0.9600 . ? C16B H16C 0.9600 . ? C58B C81B 1.544(8) . ? C67A H67A 0.9600 . ? C67A H67B 0.9600 . ? C67A H67C 0.9600 . ? C62B H62B 0.9300 . ? C70B H70D 0.9600 . ? C70B H70E 0.9600 . ? C70B H70F 0.9600 . ? C35B C34B 1.378(8) . ? C35B H35B 0.9300 . ? C67B H67D 0.9600 . ? C67B H67E 0.9600 . ? C67B H67F 0.9600 . ? C74B H74C 0.9700 . ? C74B H74D 0.9700 . ? C12A H12D 0.9600 . ? C12A H12E 0.9600 . ? C12A H12F 0.9600 . ? C13A H13D 0.9600 . ? C13A H13E 0.9600 . ? C13A H13F 0.9600 . ? C16A H16D 0.9600 . ? C16A H16E 0.9600 . ? C16A H16F 0.9600 . ? C46B H46B 0.9800 . ? C54A H54A 0.9600 . ? C54A H54B 0.9600 . ? C54A H54C 0.9600 . ? C7A C8A 1.357(8) . ? C7A H7AA 0.9300 . ? C54B H54D 0.9600 . ? C54B H54E 0.9600 . ? C54B H54F 0.9600 . ? C69B H69D 0.9600 . ? C69B H69E 0.9600 . ? C69B H69F 0.9600 . ? C8A H8AA 0.9300 . ? C34B H34B 0.9300 . ? C41B C42B 1.528(10) . ? C41B C43B 1.557(9) . ? C41B H41B 0.9800 . ? C81B H81D 0.9600 . ? C81B H81E 0.9600 . ? C81B H81F 0.9600 . ? C43B H43D 0.9600 . ? C43B H43E 0.9600 . ? C43B H43F 0.9600 . ? C42B H42D 0.9600 . ? C42B H42E 0.9600 . ? C42B H42F 0.9600 . ? C4S C6S 1.3900 . ? C4S C1S 1.3900 . ? C4S H4SA 0.9300 . ? C6S C3S 1.3900 . ? C6S H6SA 0.9300 . ? C3S C5S 1.3900 . ? C3S H3SA 0.9300 . ? C5S C2S 1.3900 . ? C5S H5SA 0.9300 . ? C2S C1S 1.3900 . ? C2S H2SA 0.9300 . ? C1S H1SA 0.9300 . ? 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 C1A Au1A O1A 176.39(16) . . ? C1A Au1A Au2A 145.18(12) . . ? O1A Au1A Au2A 35.36(9) . . ? C1A Au1A Au3A 148.70(12) . . ? O1A Au1A Au3A 33.92(9) . . ? Au2A Au1A Au3A 59.058(5) . . ? C28A Au2A O1A 175.16(16) . . ? C28A Au2A Au3A 146.07(12) . . ? O1A Au2A Au3A 35.62(9) . . ? C28A Au2A Au1A 147.28(12) . . ? O1A Au2A Au1A 35.21(9) . . ? Au3A Au2A Au1A 61.029(6) . . ? C55A Au3A O1A 174.91(16) . . ? C55A Au3A Au2A 146.95(12) . . ? O1A Au3A Au2A 35.97(8) . . ? C55A Au3A Au1A 147.42(12) . . ? O1A Au3A Au1A 34.11(8) . . ? Au2A Au3A Au1A 59.912(7) . . ? C1B Au1B O1B 175.85(16) . . ? C1B Au1B Au3B 146.32(13) . . ? O1B Au1B Au3B 36.39(8) . . ? C1B Au1B Au2B 147.24(13) . . ? O1B Au1B Au2B 33.74(8) . . ? Au3B Au1B Au2B 59.823(6) . . ? C28B Au2B O1B 175.47(17) . . ? C28B Au2B Au3B 147.82(13) . . ? O1B Au2B Au3B 35.33(8) . . ? C28B Au2B Au1B 147.20(14) . . ? O1B Au2B Au1B 33.66(9) . . ? Au3B Au2B Au1B 58.494(6) . . ? C55B Au3B O1B 173.68(16) . . ? C55B Au3B Au1B 148.04(13) . . ? O1B Au3B Au1B 36.28(9) . . ? C55B Au3B Au2B 145.43(13) . . ? O1B Au3B Au2B 35.31(9) . . ? Au1B Au3B Au2B 61.682(5) . . ? Au3A O1A Au1A 111.97(14) . . ? Au3A O1A Au2A 108.41(14) . . ? Au1A O1A Au2A 109.42(14) . . ? Au1B O1B Au2B 112.60(14) . . ? Au1B O1B Au3B 107.33(14) . . ? Au2B O1B Au3B 109.37(14) . . ? C1A N1A C5A 123.5(4) . . ? C1A N1A C4A 115.7(4) . . ? C5A N1A C4A 120.8(4) . . ? C55A N3A C59A 121.5(4) . . ? C55A N3A C58A 116.7(4) . . ? C59A N3A C58A 121.8(3) . . ? C1B N1B C5B 120.7(4) . . ? C1B N1B C4B 115.6(4) . . ? C5B N1B C4B 123.6(4) . . ? C28A N2A C32A 121.3(4) . . ? C28A N2A C31A 115.6(4) . . ? C32A N2A C31A 123.1(3) . . ? C28B N2B C32B 124.1(4) . . ? C28B N2B C31B 114.9(4) . . ? C32B N2B C31B 121.0(4) . . ? C55B N3B C59B 122.0(4) . . ? C55B N3B C58B 115.8(4) . . ? C59B N3B C58B 122.1(4) . . ? C72A C71A C76A 106.8(4) . . ? C72A C71A C56A 110.8(4) . . ? C76A C71A C56A 111.8(4) . . ? C72A C71A H71A 109.1 . . ? C76A C71A H71A 109.1 . . ? C56A C71A H71A 109.1 . . ? N3A C55A C56A 108.7(4) . . ? N3A C55A Au3A 120.3(3) . . ? C56A C55A Au3A 131.0(3) . . ? C60A C68A C69A 110.8(4) . . ? C60A C68A C70A 112.1(4) . . ? C69A C68A C70A 109.8(4) . . ? C60A C68A H68A 108.0 . . ? C69A C68A H68A 108.0 . . ? C70A C68A H68A 108.0 . . ? C8B C9B C10B 122.0(5) . . ? C8B C9B H9BA 119.0 . . ? C10B C9B H9BA 119.0 . . ? C34A C33A C32A 117.6(4) . . ? C34A C33A C41A 118.1(4) . . ? C32A C33A C41A 124.3(4) . . ? C55A C56A C71A 108.8(3) . . ? C55A C56A C57A 101.9(4) . . ? C71A C56A C57A 113.8(4) . . ? C55A C56A C79A 114.9(4) . . ? C71A C56A C79A 107.4(4) . . ? C57A C56A C79A 110.2(4) . . ? C68A C70A H70A 109.5 . . ? C68A C70A H70B 109.5 . . ? H70A C70A H70B 109.5 . . ? C68A C70A H70C 109.5 . . ? H70A C70A H70C 109.5 . . ? H70B C70A H70C 109.5 . . ? C64A C59A C60A 121.9(4) . . ? C64A C59A N3A 119.6(4) . . ? C60A C59A N3A 118.4(4) . . ? N3B C55B C56B 109.2(4) . . ? N3B C55B Au3B 119.4(3) . . ? C56B C55B Au3B 131.4(3) . . ? C51A C52A C50A 107.3(4) . . ? C51A C52A C29A 112.7(3) . . ? C50A C52A C29A 107.7(4) . . ? C51A C52A H52A 109.7 . . ? C50A C52A H52A 109.7 . . ? C29A C52A H52A 109.7 . . ? C28A C29A C30A 101.3(4) . . ? C28A C29A C44A 111.2(4) . . ? C30A C29A C44A 113.8(4) . . ? C28A C29A C52A 113.7(4) . . ? C30A C29A C52A 110.6(3) . . ? C44A C29A C52A 106.4(4) . . ? C23A C25A C24A 107.8(4) . . ? C23A C25A C2A 113.4(4) . . ? C24A C25A C2A 108.3(4) . . ? C23A C25A H25A 109.1 . . ? C24A C25A H25A 109.1 . . ? C2A C25A H25A 109.1 . . ? N1B C1B C2B 109.5(4) . . ? N1B C1B Au1B 120.0(3) . . ? C2B C1B Au1B 130.4(3) . . ? C62A C61A C60A 122.2(4) . . ? C62A C61A H61A 118.9 . . ? C60A C61A H61A 118.9 . . ? C5B C6B C7B 117.7(4) . . ? C5B C6B C14B 124.5(5) . . ? C7B C6B C14B 117.6(4) . . ? C78A C79A C77A 107.8(4) . . ? C78A C79A C56A 112.4(4) . . ? C77A C79A C56A 107.6(4) . . ? C78A C79A H79A 109.7 . . ? C77A C79A H79A 109.7 . . ? C56A C79A H79A 109.7 . . ? C31A C30A C29A 107.4(4) . . ? C31A C30A H30A 110.2 . . ? C29A C30A H30A 110.2 . . ? C31A C30A H30B 110.2 . . ? C29A C30A H30B 110.2 . . ? H30A C30A H30B 108.5 . . ? C44A C49A C48A 110.2(4) . . ? C44A C49A H49A 109.6 . . ? C48A C49A H49A 109.6 . . ? C44A C49A H49B 109.6 . . ? C48A C49A H49B 109.6 . . ? H49A C49A H49B 108.1 . . ? C61A C60A C59A 116.8(4) . . ? C61A C60A C68A 119.2(4) . . ? C59A C60A C68A 123.8(4) . . ? C49A C44A C45A 107.9(4) . . ? C49A C44A C29A 111.3(4) . . ? C45A C44A C29A 109.9(4) . . ? C49A C44A H44A 109.2 . . ? C45A C44A H44A 109.2 . . ? C29A C44A H44A 109.2 . . ? C10B C11B C13B 111.0(4) . . ? C10B C11B C12B 110.7(4) . . ? C13B C11B C12B 109.8(4) . . ? C10B C11B H11A 108.4 . . ? C13B C11B H11A 108.4 . . ? C12B C11B H11A 108.4 . . ? N1A C1A C2A 108.7(4) . . ? N1A C1A Au1A 120.8(3) . . ? C2A C1A Au1A 130.5(3) . . ? C48A C51A C52A 111.2(4) . . ? C48A C51A H51A 109.4 . . ? C52A C51A H51A 109.4 . . ? C48A C51A H51B 109.4 . . ? C52A C51A H51B 109.4 . . ? H51A C51A H51B 108.0 . . ? C75A C76A C71A 110.3(4) . . ? C75A C76A H76A 109.6 . . ? C71A C76A H76A 109.6 . . ? C75A C76A H76B 109.6 . . ? C71A C76A H76B 109.6 . . ? H76A C76A H76B 108.1 . . ? C63A C64A C59A 118.1(4) . . ? C63A C64A C65A 117.9(4) . . ? C59A C64A C65A 123.8(4) . . ? C22A C17A C18A 107.3(4) . . ? C22A C17A C2A 112.4(4) . . ? C18A C17A C2A 109.8(4) . . ? C22A C17A H17A 109.1 . . ? C18A C17A H17A 109.1 . . ? C2A C17A H17A 109.1 . . ? C23B C25B C24B 107.6(4) . . ? C23B C25B C2B 111.8(4) . . ? C24B C25B C2B 110.1(4) . . ? C23B C25B H25B 109.1 . . ? C24B C25B H25B 109.1 . . ? C2B C25B H25B 109.1 . . ? N2A C28A C29A 109.6(4) . . ? N2A C28A Au2A 119.6(3) . . ? C29A C28A Au2A 130.7(3) . . ? C48B C51B C52B 110.2(4) . . ? C48B C51B H51C 109.6 . . ? C52B C51B H51C 109.6 . . ? C48B C51B H51D 109.6 . . ? C52B C51B H51D 109.6 . . ? H51C C51B H51D 108.1 . . ? C19A C24A C25A 109.9(4) . . ? C19A C24A H24A 109.7 . . ? C25A C24A H24A 109.7 . . ? C19A C24A H24B 109.7 . . ? C25A C24A H24B 109.7 . . ? H24A C24A H24B 108.2 . . ? C81A C58A C57A 113.1(4) . . ? C81A C58A N3A 111.4(4) . . ? C57A C58A N3A 99.6(3) . . ? C81A C58A C80A 109.4(4) . . ? C57A C58A C80A 112.1(4) . . ? N3A C58A C80A 111.0(4) . . ? C68A C69A H69A 109.5 . . ? C68A C69A H69B 109.5 . . ? H69A C69A H69B 109.5 . . ? C68A C69A H69C 109.5 . . ? H69A C69A H69C 109.5 . . ? H69B C69A H69C 109.5 . . ? C71A C72A C73A 109.7(4) . . ? C71A C72A H72A 109.7 . . ? C73A C72A H72A 109.7 . . ? C71A C72A H72B 109.7 . . ? C73A C72A H72B 109.7 . . ? H72A C72A H72B 108.2 . . ? C71B C76B C75B 110.2(4) . . ? C71B C76B H76C 109.6 . . ? C75B C76B H76C 109.6 . . ? C71B C76B H76D 109.6 . . ? C75B C76B H76D 109.6 . . ? H76C C76B H76D 108.1 . . ? C9B C10B C5B 117.2(4) . . ? C9B C10B C11B 118.5(4) . . ? C5B C10B C11B 124.2(4) . . ? C37A C32A C33A 121.3(4) . . ? C37A C32A N2A 119.7(4) . . ? C33A C32A N2A 118.9(4) . . ? C46A C50A C52A 110.6(4) . . ? C46A C50A H50A 109.5 . . ? C52A C50A H50A 109.5 . . ? C46A C50A H50B 109.5 . . ? C52A C50A H50B 109.5 . . ? H50A C50A H50B 108.1 . . ? C1B C2B C3B 101.9(4) . . ? C1B C2B C25B 110.1(4) . . ? C3B C2B C25B 114.1(4) . . ? C1B C2B C17B 114.0(4) . . ? C3B C2B C17B 110.2(4) . . ? C25B C2B C17B 106.7(4) . . ? C35A C36A C37A 121.3(5) . . ? C35A C36A H36A 119.3 . . ? C37A C36A H36A 119.3 . . ? C20A C21A C23A 109.5(4) . . ? C20A C21A C22A 109.3(4) . . ? C23A C21A C22A 108.2(4) . . ? C20A C21A H21A 109.9 . . ? C23A C21A H21A 109.9 . . ? C22A C21A H21A 109.9 . . ? C58A C57A C56A 108.0(4) . . ? C58A C57A H57A 110.1 . . ? C56A C57A H57A 110.1 . . ? C58A C57A H57B 110.1 . . ? C56A C57A H57B 110.1 . . ? H57A C57A H57B 108.4 . . ? C51A C48A C47A 108.7(4) . . ? C51A C48A C49A 108.1(4) . . ? C47A C48A C49A 110.5(4) . . ? C51A C48A H48A 109.8 . . ? C47A C48A H48A 109.8 . . ? C49A C48A H48A 109.8 . . ? C50A C46A C47A 109.8(4) . . ? C50A C46A C45A 110.1(4) . . ? C47A C46A C45A 108.4(4) . . ? C50A C46A H46A 109.5 . . ? C47A C46A H46A 109.5 . . ? C45A C46A H46A 109.5 . . ? C33A C41A C42A 110.0(4) . . ? C33A C41A C43A 111.0(4) . . ? C42A C41A C43A 110.4(4) . . ? C33A C41A H41A 108.5 . . ? C42A C41A H41A 108.5 . . ? C43A C41A H41A 108.5 . . ? C75A C78A C79A 109.8(4) . . ? C75A C78A H78A 109.7 . . ? C79A C78A H78A 109.7 . . ? C75A C78A H78B 109.7 . . ? C79A C78A H78B 109.7 . . ? H78A C78A H78B 108.2 . . ? C14A C15A H15A 109.5 . . ? C14A C15A H15B 109.5 . . ? H15A C15A H15B 109.5 . . ? C14A C15A H15C 109.5 . . ? H15A C15A H15C 109.5 . . ? H15B C15A H15C 109.5 . . ? C34A C35A C36A 119.8(5) . . ? C34A C35A H35A 120.1 . . ? C36A C35A H35A 120.1 . . ? C73A C77A C79A 110.6(4) . . ? C73A C77A H77A 109.5 . . ? C79A C77A H77A 109.5 . . ? C73A C77A H77B 109.5 . . ? C79A C77A H77B 109.5 . . ? H77A C77A H77B 108.1 . . ? C63B C64B C59B 118.8(5) . . ? C63B C64B C65B 117.4(5) . . ? C59B C64B C65B 123.3(4) . . ? C36A C37A C32A 118.4(4) . . ? C36A C37A C38A 117.1(5) . . ? C32A C37A C38A 124.4(5) . . ? C51B C52B C50B 107.3(4) . . ? C51B C52B C29B 111.6(4) . . ? C50B C52B C29B 109.9(4) . . ? C51B C52B H52B 109.3 . . ? C50B C52B H52B 109.3 . . ? C29B C52B H52B 109.3 . . ? C9A C10A C5A 116.0(5) . . ? C9A C10A C11A 119.4(5) . . ? C5A C10A C11A 124.5(5) . . ? C62B C63B C64B 120.2(5) . . ? C62B C63B H63A 119.9 . . ? C64B C63B H63A 119.9 . . ? C19A C18A C17A 109.6(4) . . ? C19A C18A H18A 109.8 . . ? C17A C18A H18A 109.8 . . ? C19A C18A H18B 109.8 . . ? C17A C18A H18B 109.8 . . ? H18A C18A H18B 108.2 . . ? C11B C12B H12A 109.5 . . ? C11B C12B H12B 109.5 . . ? H12A C12B H12B 109.5 . . ? C11B C12B H12C 109.5 . . ? H12A C12B H12C 109.5 . . ? H12B C12B H12C 109.5 . . ? C41A C43A H43A 109.5 . . ? C41A C43A H43B 109.5 . . ? H43A C43A H43B 109.5 . . ? C41A C43A H43C 109.5 . . ? H43A C43A H43C 109.5 . . ? H43B C43A H43C 109.5 . . ? C6B C5B C10B 122.1(5) . . ? C6B C5B N1B 118.4(4) . . ? C10B C5B N1B 119.4(4) . . ? C27B C4B C26B 108.2(4) . . ? C27B C4B C3B 111.3(4) . . ? C26B C4B C3B 115.2(5) . . ? C27B C4B N1B 112.4(4) . . ? C26B C4B N1B 109.5(4) . . ? C3B C4B N1B 100.2(4) . . ? C17B C22B C21B 110.7(4) . . ? C17B C22B H22A 109.5 . . ? C21B C22B H22A 109.5 . . ? C17B C22B H22B 109.5 . . ? C21B C22B H22B 109.5 . . ? H22A C22B H22B 108.1 . . ? C25A C23A C21A 109.8(4) . . ? C25A C23A H23A 109.7 . . ? C21A C23A H23A 109.7 . . ? C25A C23A H23B 109.7 . . ? C21A C23A H23B 109.7 . . ? H23A C23A H23B 108.2 . . ? C41A C42A H42A 109.5 . . ? C41A C42A H42B 109.5 . . ? H42A C42A H42B 109.5 . . ? C41A C42A H42C 109.5 . . ? H42A C42A H42C 109.5 . . ? H42B C42A H42C 109.5 . . ? C8B C7B C6B 121.7(5) . . ? C8B C7B H7BA 119.1 . . ? C6B C7B H7BA 119.1 . . ? C1A C2A C3A 102.1(4) . . ? C1A C2A C25A 115.7(4) . . ? C3A C2A C25A 110.6(4) . . ? C1A C2A C17A 108.7(4) . . ? C3A C2A C17A 113.8(4) . . ? C25A C2A C17A 106.2(4) . . ? C31A C53A H53A 109.5 . . ? C31A C53A H53B 109.5 . . ? H53A C53A H53B 109.5 . . ? C31A C53A H53C 109.5 . . ? H53A C53A H53C 109.5 . . ? H53B C53A H53C 109.5 . . ? C39A C38A C40A 110.9(5) . . ? C39A C38A C37A 110.3(5) . . ? C40A C38A C37A 110.7(4) . . ? C39A C38A H38A 108.3 . . ? C40A C38A H38A 108.3 . . ? C37A C38A H38A 108.3 . . ? C64B C59B C60B 121.9(5) . . ? C64B C59B N3B 119.6(4) . . ? C60B C59B N3B 118.6(5) . . ? C21B C23B C25B 110.8(4) . . ? C21B C23B H23C 109.5 . . ? C25B C23B H23C 109.5 . . ? C21B C23B H23D 109.5 . . ? C25B C23B H23D 109.5 . . ? H23C C23B H23D 108.1 . . ? C49B C44B C45B 107.1(5) . . ? C49B C44B C29B 112.8(4) . . ? C45B C44B C29B 108.3(4) . . ? C49B C44B H44B 109.5 . . ? C45B C44B H44B 109.5 . . ? C29B C44B H44B 109.5 . . ? C35A C34A C33A 121.5(4) . . ? C35A C34A H34A 119.3 . . ? C33A C34A H34A 119.3 . . ? C22B C17B C18B 108.5(4) . . ? C22B C17B C2B 112.9(4) . . ? C18B C17B C2B 106.7(4) . . ? C22B C17B H17B 109.5 . . ? C18B C17B H17B 109.5 . . ? C2B C17B H17B 109.5 . . ? C6A C5A C10A 122.6(5) . . ? C6A C5A N1A 119.4(4) . . ? C10A C5A N1A 118.0(4) . . ? C4B C3B C2B 107.0(4) . . ? C4B C3B H3BA 110.3 . . ? C2B C3B H3BA 110.3 . . ? C4B C3B H3BB 110.3 . . ? C2B C3B H3BB 110.3 . . ? H3BA C3B H3BB 108.6 . . ? C53A C31A C54A 108.1(4) . . ? C53A C31A C30A 111.8(4) . . ? C54A C31A C30A 113.6(5) . . ? C53A C31A N2A 112.7(4) . . ? C54A C31A N2A 111.1(4) . . ? C30A C31A N2A 99.5(3) . . ? C48B C49B C44B 110.0(4) . . ? C48B C49B H49C 109.7 . . ? C44B C49B H49C 109.7 . . ? C48B C49B H49D 109.7 . . ? C44B C49B H49D 109.7 . . ? H49C C49B H49D 108.2 . . ? C9B C8B C7B 119.3(5) . . ? C9B C8B H8BA 120.3 . . ? C7B C8B H8BA 120.3 . . ? C46A C45A C44A 110.0(4) . . ? C46A C45A H45A 109.7 . . ? C44A C45A H45A 109.7 . . ? C46A C45A H45B 109.7 . . ? C44A C45A H45B 109.7 . . ? H45A C45A H45B 108.2 . . ? C4A C27A H27A 109.5 . . ? C4A C27A H27B 109.5 . . ? H27A C27A H27B 109.5 . . ? C4A C27A H27C 109.5 . . ? H27A C27A H27C 109.5 . . ? H27B C27A H27C 109.5 . . ? C51B C48B C47B 110.1(4) . . ? C51B C48B C49B 109.4(4) . . ? C47B C48B C49B 108.9(4) . . ? C51B C48B H48B 109.5 . . ? C47B C48B H48B 109.5 . . ? C49B C48B H48B 109.5 . . ? C4A C3A C2A 108.1(4) . . ? C4A C3A H3AA 110.1 . . ? C2A C3A H3AA 110.1 . . ? C4A C3A H3AB 110.1 . . ? C2A C3A H3AB 110.1 . . ? H3AA C3A H3AB 108.4 . . ? C76A C75A C74A 109.4(4) . . ? C76A C75A C78A 109.6(4) . . ? C74A C75A C78A 109.2(4) . . ? C76A C75A H75A 109.5 . . ? C74A C75A H75A 109.5 . . ? C78A C75A H75A 109.5 . . ? C55B C56B C57B 101.6(4) . . ? C55B C56B C71B 114.5(4) . . ? C57B C56B C71B 110.3(4) . . ? C55B C56B C79B 109.5(4) . . ? C57B C56B C79B 114.5(4) . . ? C71B C56B C79B 106.6(4) . . ? C58A C80A H80A 109.5 . . ? C58A C80A H80B 109.5 . . ? H80A C80A H80B 109.5 . . ? C58A C80A H80C 109.5 . . ? H80A C80A H80C 109.5 . . ? H80B C80A H80C 109.5 . . ? C58A C81A H81A 109.5 . . ? C58A C81A H81B 109.5 . . ? H81A C81A H81B 109.5 . . ? C58A C81A H81C 109.5 . . ? H81A C81A H81C 109.5 . . ? H81B C81A H81C 109.5 . . ? C75B C78B C79B 110.4(4) . . ? C75B C78B H78C 109.6 . . ? C79B C78B H78C 109.6 . . ? C75B C78B H78D 109.6 . . ? C79B C78B H78D 109.6 . . ? H78C C78B H78D 108.1 . . ? C36B C37B C32B 116.9(5) . . ? C36B C37B C38B 118.7(5) . . ? C32B C37B C38B 124.2(5) . . ? C78B C75B C76B 108.9(4) . . ? C78B C75B C74B 109.5(4) . . ? C76B C75B C74B 108.4(4) . . ? C78B C75B H75B 110.0 . . ? C76B C75B H75B 110.0 . . ? C74B C75B H75B 110.0 . . ? C17A C22A C21A 110.7(4) . . ? C17A C22A H22C 109.5 . . ? C21A C22A H22C 109.5 . . ? C17A C22A H22D 109.5 . . ? C21A C22A H22D 109.5 . . ? H22C C22A H22D 108.1 . . ? C74A C73A C77A 109.7(5) . . ? C74A C73A C72A 108.9(4) . . ? C77A C73A C72A 109.2(4) . . ? C74A C73A H73A 109.7 . . ? C77A C73A H73A 109.7 . . ? C72A C73A H73A 109.7 . . ? C37B C38B C40B 114.0(4) . . ? C37B C38B C39B 108.9(5) . . ? C40B C38B C39B 109.3(4) . . ? C37B C38B H38B 108.1 . . ? C40B C38B H38B 108.1 . . ? C39B C38B H38B 108.1 . . ? C19B C18B C17B 110.1(4) . . ? C19B C18B H18C 109.6 . . ? C17B C18B H18C 109.6 . . ? C19B C18B H18D 109.6 . . ? C17B C18B H18D 109.6 . . ? H18C C18B H18D 108.2 . . ? C16B C14B C6B 111.4(4) . . ? C16B C14B C15B 110.6(5) . . ? C6B C14B C15B 110.2(4) . . ? C16B C14B H14A 108.2 . . ? C6B C14B H14A 108.2 . . ? C15B C14B H14A 108.2 . . ? C73A C74A C75A 109.4(4) . . ? C73A C74A H74A 109.8 . . ? C75A C74A H74A 109.8 . . ? C73A C74A H74B 109.8 . . ? C75A C74A H74B 109.8 . . ? H74A C74A H74B 108.2 . . ? C62A C63A C64A 120.9(4) . . ? C62A C63A H63B 119.5 . . ? C64A C63A H63B 119.5 . . ? N2B C28B C29B 109.5(4) . . ? N2B C28B Au2B 120.1(4) . . ? C29B C28B Au2B 130.3(4) . . ? C23B C21B C22B 109.6(4) . . ? C23B C21B C20B 110.1(5) . . ? C22B C21B C20B 107.9(4) . . ? C23B C21B H21B 109.8 . . ? C22B C21B H21B 109.8 . . ? C20B C21B H21B 109.8 . . ? C20A C19A C18A 108.8(4) . . ? C20A C19A C24A 109.1(4) . . ? C18A C19A C24A 110.5(4) . . ? C20A C19A H19A 109.4 . . ? C18A C19A H19A 109.4 . . ? C24A C19A H19A 109.4 . . ? C66A C65A C64A 110.4(5) . . ? C66A C65A C67A 109.7(5) . . ? C64A C65A C67A 111.9(4) . . ? C66A C65A H65A 108.2 . . ? C64A C65A H65A 108.2 . . ? C67A C65A H65A 108.2 . . ? C65B C66B H66A 109.5 . . ? C65B C66B H66B 109.5 . . ? H66A C66B H66B 109.5 . . ? C65B C66B H66C 109.5 . . ? H66A C66B H66C 109.5 . . ? H66B C66B H66C 109.5 . . ? C31B C30B C29B 107.7(4) . . ? C31B C30B H30C 110.2 . . ? C29B C30B H30C 110.2 . . ? C31B C30B H30D 110.2 . . ? C29B C30B H30D 110.2 . . ? H30C C30B H30D 108.5 . . ? C28B C29B C30B 101.3(4) . . ? C28B C29B C44B 116.3(4) . . ? C30B C29B C44B 109.6(4) . . ? C28B C29B C52B 109.0(4) . . ? C30B C29B C52B 114.2(4) . . ? C44B C29B C52B 106.7(4) . . ? C67B C65B C66B 110.7(5) . . ? C67B C65B C64B 112.4(4) . . ? C66B C65B C64B 109.9(4) . . ? C67B C65B H65B 107.9 . . ? C66B C65B H65B 107.9 . . ? C64B C65B H65B 107.9 . . ? C3A C4A N1A 99.5(4) . . ? C3A C4A C27A 113.9(5) . . ? N1A C4A C27A 110.7(4) . . ? C3A C4A C26A 112.1(4) . . ? N1A C4A C26A 110.9(4) . . ? C27A C4A C26A 109.4(4) . . ? C18B C19B C24B 110.3(4) . . ? C18B C19B C20B 109.3(5) . . ? C24B C19B C20B 109.0(5) . . ? C18B C19B H19B 109.4 . . ? C24B C19B H19B 109.4 . . ? C20B C19B H19B 109.4 . . ? C6A C14A C16A 114.1(4) . . ? C6A C14A C15A 110.9(4) . . ? C16A C14A C15A 109.4(4) . . ? C6A C14A H14B 107.4 . . ? C16A C14A H14B 107.4 . . ? C15A C14A H14B 107.4 . . ? C4B C26B H26A 109.5 . . ? C4B C26B H26B 109.5 . . ? H26A C26B H26B 109.5 . . ? C4B C26B H26C 109.5 . . ? H26A C26B H26C 109.5 . . ? H26B C26B H26C 109.5 . . ? C38B C39B H39A 109.5 . . ? C38B C39B H39B 109.5 . . ? H39A C39B H39B 109.5 . . ? C38B C39B H39C 109.5 . . ? H39A C39B H39C 109.5 . . ? H39B C39B H39C 109.5 . . ? C14B C15B H15D 109.5 . . ? C14B C15B H15E 109.5 . . ? H15D C15B H15E 109.5 . . ? C14B C15B H15F 109.5 . . ? H15D C15B H15F 109.5 . . ? H15E C15B H15F 109.5 . . ? C21B C20B C19B 108.8(4) . . ? C21B C20B H20A 109.9 . . ? C19B C20B H20A 109.9 . . ? C21B C20B H20B 109.9 . . ? C19B C20B H20B 109.9 . . ? H20A C20B H20B 108.3 . . ? C7A C6A C5A 117.5(5) . . ? C7A C6A C14A 118.7(5) . . ? C5A C6A C14A 123.6(5) . . ? C34B C33B C32B 117.2(5) . . ? C34B C33B C41B 118.2(6) . . ? C32B C33B C41B 124.5(5) . . ? C38A C40A H40A 109.5 . . ? C38A C40A H40B 109.5 . . ? H40A C40A H40B 109.5 . . ? C38A C40A H40C 109.5 . . ? H40A C40A H40C 109.5 . . ? H40B C40A H40C 109.5 . . ? C61A C62A C63A 119.9(5) . . ? C61A C62A H62A 120.0 . . ? C63A C62A H62A 120.0 . . ? C4B C27B H27D 109.5 . . ? C4B C27B H27E 109.5 . . ? H27D C27B H27E 109.5 . . ? C4B C27B H27F 109.5 . . ? H27D C27B H27F 109.5 . . ? H27E C27B H27F 109.5 . . ? C11B C13B H13A 109.5 . . ? C11B C13B H13B 109.5 . . ? H13A C13B H13B 109.5 . . ? C11B C13B H13C 109.5 . . ? H13A C13B H13C 109.5 . . ? H13B C13B H13C 109.5 . . ? C59B C60B C61B 117.1(5) . . ? C59B C60B C68B 124.1(5) . . ? C61B C60B C68B 118.5(5) . . ? C46A C47A C48A 109.4(4) . . ? C46A C47A H47A 109.8 . . ? C48A C47A H47A 109.8 . . ? C46A C47A H47B 109.8 . . ? C48A C47A H47B 109.8 . . ? H47A C47A H47B 108.3 . . ? C37B C32B C33B 122.3(5) . . ? C37B C32B N2B 118.5(5) . . ? C33B C32B N2B 119.3(5) . . ? C25B C24B C19B 109.3(4) . . ? C25B C24B H24C 109.8 . . ? C19B C24B H24C 109.8 . . ? C25B C24B H24D 109.8 . . ? C19B C24B H24D 109.8 . . ? H24C C24B H24D 108.3 . . ? C60B C68B C69B 111.9(5) . . ? C60B C68B C70B 111.4(5) . . ? C69B C68B C70B 109.8(5) . . ? C60B C68B H68B 107.9 . . ? C69B C68B H68B 107.9 . . ? C70B C68B H68B 107.9 . . ? C21A C20A C19A 109.6(4) . . ? C21A C20A H20C 109.8 . . ? C19A C20A H20C 109.8 . . ? C21A C20A H20D 109.8 . . ? C19A C20A H20D 109.8 . . ? H20C C20A H20D 108.2 . . ? C13A C11A C12A 110.1(5) . . ? C13A C11A C10A 113.2(4) . . ? C12A C11A C10A 109.5(5) . . ? C13A C11A H11B 108.0 . . ? C12A C11A H11B 108.0 . . ? C10A C11A H11B 108.0 . . ? C31B C53B H53D 109.5 . . ? C31B C53B H53E 109.5 . . ? H53D C53B H53E 109.5 . . ? C31B C53B H53F 109.5 . . ? H53D C53B H53F 109.5 . . ? H53E C53B H53F 109.5 . . ? C46B C45B C44B 110.2(4) . . ? C46B C45B H45C 109.6 . . ? C44B C45B H45C 109.6 . . ? C46B C45B H45D 109.6 . . ? C44B C45B H45D 109.6 . . ? H45C C45B H45D 108.1 . . ? C37B C36B C35B 122.0(6) . . ? C37B C36B H36B 119.0 . . ? C35B C36B H36B 119.0 . . ? C58B C57B C56B 108.0(4) . . ? C58B C57B H57C 110.1 . . ? C56B C57B H57C 110.1 . . ? C58B C57B H57D 110.1 . . ? C56B C57B H57D 110.1 . . ? H57C C57B H57D 108.4 . . ? C62B C61B C60B 121.0(5) . . ? C62B C61B H61B 119.5 . . ? C60B C61B H61B 119.5 . . ? C38A C39A H39D 109.5 . . ? C38A C39A H39E 109.5 . . ? H39D C39A H39E 109.5 . . ? C38A C39A H39F 109.5 . . ? H39D C39A H39F 109.5 . . ? H39E C39A H39F 109.5 . . ? C72B C71B C76B 108.1(4) . . ? C72B C71B C56B 108.1(4) . . ? C76B C71B C56B 112.9(4) . . ? C72B C71B H71B 109.2 . . ? C76B C71B H71B 109.2 . . ? C56B C71B H71B 109.2 . . ? C74B C73B C72B 110.6(5) . . ? C74B C73B C77B 108.6(5) . . ? C72B C73B C77B 109.5(5) . . ? C74B C73B H73B 109.4 . . ? C72B C73B H73B 109.4 . . ? C77B C73B H73B 109.4 . . ? C38B C40B H40D 109.5 . . ? C38B C40B H40E 109.5 . . ? H40D C40B H40E 109.5 . . ? C38B C40B H40F 109.5 . . ? H40D C40B H40F 109.5 . . ? H40E C40B H40F 109.5 . . ? C46B C50B C52B 109.8(4) . . ? C46B C50B H50C 109.7 . . ? C52B C50B H50C 109.7 . . ? C46B C50B H50D 109.7 . . ? C52B C50B H50D 109.7 . . ? H50C C50B H50D 108.2 . . ? C8A C9A C10A 121.7(6) . . ? C8A C9A H9AA 119.2 . . ? C10A C9A H9AA 119.2 . . ? C58B C80B H80D 109.5 . . ? C58B C80B H80E 109.5 . . ? H80D C80B H80E 109.5 . . ? C58B C80B H80F 109.5 . . ? H80D C80B H80F 109.5 . . ? H80E C80B H80F 109.5 . . ? C46B C47B C48B 109.2(5) . . ? C46B C47B H47C 109.8 . . ? C48B C47B H47C 109.8 . . ? C46B C47B H47D 109.8 . . ? C48B C47B H47D 109.8 . . ? H47C C47B H47D 108.3 . . ? C73B C77B C79B 109.0(4) . . ? C73B C77B H77C 109.9 . . ? C79B C77B H77C 109.9 . . ? C73B C77B H77D 109.9 . . ? C79B C77B H77D 109.9 . . ? H77C C77B H77D 108.3 . . ? C30B C31B N2B 100.1(4) . . ? C30B C31B C54B 113.4(5) . . ? N2B C31B C54B 110.1(5) . . ? C30B C31B C53B 112.1(5) . . ? N2B C31B C53B 111.7(4) . . ? C54B C31B C53B 109.1(5) . . ? C71B C72B C73B 110.3(4) . . ? C71B C72B H72C 109.6 . . ? C73B C72B H72C 109.6 . . ? C71B C72B H72D 109.6 . . ? C73B C72B H72D 109.6 . . ? H72C C72B H72D 108.1 . . ? C65A C66A H66D 109.5 . . ? C65A C66A H66E 109.5 . . ? H66D C66A H66E 109.5 . . ? C65A C66A H66F 109.5 . . ? H66D C66A H66F 109.5 . . ? H66E C66A H66F 109.5 . . ? C78B C79B C77B 108.2(4) . . ? C78B C79B C56B 111.1(4) . . ? C77B C79B C56B 110.0(4) . . ? C78B C79B H79B 109.2 . . ? C77B C79B H79B 109.2 . . ? C56B C79B H79B 109.2 . . ? C4A C26A H26D 109.5 . . ? C4A C26A H26E 109.5 . . ? H26D C26A H26E 109.5 . . ? C4A C26A H26F 109.5 . . ? H26D C26A H26F 109.5 . . ? H26E C26A H26F 109.5 . . ? C14B C16B H16A 109.5 . . ? C14B C16B H16B 109.5 . . ? H16A C16B H16B 109.5 . . ? C14B C16B H16C 109.5 . . ? H16A C16B H16C 109.5 . . ? H16B C16B H16C 109.5 . . ? C57B C58B N3B 99.9(4) . . ? C57B C58B C80B 113.5(5) . . ? N3B C58B C80B 111.0(4) . . ? C57B C58B C81B 112.2(5) . . ? N3B C58B C81B 109.9(4) . . ? C80B C58B C81B 109.9(5) . . ? C65A C67A H67A 109.5 . . ? C65A C67A H67B 109.5 . . ? H67A C67A H67B 109.5 . . ? C65A C67A H67C 109.5 . . ? H67A C67A H67C 109.5 . . ? H67B C67A H67C 109.5 . . ? C61B C62B C63B 121.0(5) . . ? C61B C62B H62B 119.5 . . ? C63B C62B H62B 119.5 . . ? C68B C70B H70D 109.5 . . ? C68B C70B H70E 109.5 . . ? H70D C70B H70E 109.5 . . ? C68B C70B H70F 109.5 . . ? H70D C70B H70F 109.5 . . ? H70E C70B H70F 109.5 . . ? C34B C35B C36B 119.8(6) . . ? C34B C35B H35B 120.1 . . ? C36B C35B H35B 120.1 . . ? C65B C67B H67D 109.5 . . ? C65B C67B H67E 109.5 . . ? H67D C67B H67E 109.5 . . ? C65B C67B H67F 109.5 . . ? H67D C67B H67F 109.5 . . ? H67E C67B H67F 109.5 . . ? C73B C74B C75B 109.9(4) . . ? C73B C74B H74C 109.7 . . ? C75B C74B H74C 109.7 . . ? C73B C74B H74D 109.7 . . ? C75B C74B H74D 109.7 . . ? H74C C74B H74D 108.2 . . ? C11A C12A H12D 109.5 . . ? C11A C12A H12E 109.5 . . ? H12D C12A H12E 109.5 . . ? C11A C12A H12F 109.5 . . ? H12D C12A H12F 109.5 . . ? H12E C12A H12F 109.5 . . ? C11A C13A H13D 109.5 . . ? C11A C13A H13E 109.5 . . ? H13D C13A H13E 109.5 . . ? C11A C13A H13F 109.5 . . ? H13D C13A H13F 109.5 . . ? H13E C13A H13F 109.5 . . ? C14A C16A H16D 109.5 . . ? C14A C16A H16E 109.5 . . ? H16D C16A H16E 109.5 . . ? C14A C16A H16F 109.5 . . ? H16D C16A H16F 109.5 . . ? H16E C16A H16F 109.5 . . ? C47B C46B C45B 109.6(5) . . ? C47B C46B C50B 108.4(5) . . ? C45B C46B C50B 110.9(5) . . ? C47B C46B H46B 109.3 . . ? C45B C46B H46B 109.3 . . ? C50B C46B H46B 109.3 . . ? C31A C54A H54A 109.5 . . ? C31A C54A H54B 109.5 . . ? H54A C54A H54B 109.5 . . ? C31A C54A H54C 109.5 . . ? H54A C54A H54C 109.5 . . ? H54B C54A H54C 109.5 . . ? C8A C7A C6A 121.8(5) . . ? C8A C7A H7AA 119.1 . . ? C6A C7A H7AA 119.1 . . ? C31B C54B H54D 109.5 . . ? C31B C54B H54E 109.5 . . ? H54D C54B H54E 109.5 . . ? C31B C54B H54F 109.5 . . ? H54D C54B H54F 109.5 . . ? H54E C54B H54F 109.5 . . ? C68B C69B H69D 109.5 . . ? C68B C69B H69E 109.5 . . ? H69D C69B H69E 109.5 . . ? C68B C69B H69F 109.5 . . ? H69D C69B H69F 109.5 . . ? H69E C69B H69F 109.5 . . ? C7A C8A C9A 120.1(6) . . ? C7A C8A H8AA 120.0 . . ? C9A C8A H8AA 120.0 . . ? C35B C34B C33B 121.6(6) . . ? C35B C34B H34B 119.2 . . ? C33B C34B H34B 119.2 . . ? C33B C41B C42B 109.6(6) . . ? C33B C41B C43B 110.3(5) . . ? C42B C41B C43B 110.5(6) . . ? C33B C41B H41B 108.8 . . ? C42B C41B H41B 108.8 . . ? C43B C41B H41B 108.8 . . ? C58B C81B H81D 109.5 . . ? C58B C81B H81E 109.5 . . ? H81D C81B H81E 109.5 . . ? C58B C81B H81F 109.5 . . ? H81D C81B H81F 109.5 . . ? H81E C81B H81F 109.5 . . ? C41B C43B H43D 109.5 . . ? C41B C43B H43E 109.5 . . ? H43D C43B H43E 109.5 . . ? C41B C43B H43F 109.5 . . ? H43D C43B H43F 109.5 . . ? H43E C43B H43F 109.5 . . ? C41B C42B H42D 109.5 . . ? C41B C42B H42E 109.5 . . ? H42D C42B H42E 109.5 . . ? C41B C42B H42F 109.5 . . ? H42D C42B H42F 109.5 . . ? H42E C42B H42F 109.5 . . ? C6S C4S C1S 120.0 . . ? C6S C4S H4SA 120.0 . . ? C1S C4S H4SA 120.0 . . ? C3S C6S C4S 120.0 . . ? C3S C6S H6SA 120.0 . . ? C4S C6S H6SA 120.0 . . ? C6S C3S C5S 120.0 . . ? C6S C3S H3SA 120.0 . . ? C5S C3S H3SA 120.0 . . ? C2S C5S C3S 120.0 . . ? C2S C5S H5SA 120.0 . . ? C3S C5S H5SA 120.0 . . ? C5S C2S C1S 120.0 . . ? C5S C2S H2SA 120.0 . . ? C1S C2S H2SA 120.0 . . ? C2S C1S C4S 120.0 . . ? C2S C1S H1SA 120.0 . . ? C4S C1S H1SA 120.0 . . ? 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 C1A Au1A Au2A C28A -1.2(3) . . . . ? O1A Au1A Au2A C28A 172.6(3) . . . . ? Au3A Au1A Au2A C28A -153.2(2) . . . . ? C1A Au1A Au2A O1A -173.8(3) . . . . ? Au3A Au1A Au2A O1A 34.21(15) . . . . ? C1A Au1A Au2A Au3A 152.0(2) . . . . ? O1A Au1A Au2A Au3A -34.21(15) . . . . ? C28A Au2A Au3A C55A 0.6(3) . . . . ? O1A Au2A Au3A C55A 172.6(3) . . . . ? Au1A Au2A Au3A C55A -153.5(2) . . . . ? C28A Au2A Au3A O1A -172.0(3) . . . . ? Au1A Au2A Au3A O1A 33.83(15) . . . . ? C28A Au2A Au3A Au1A 154.1(2) . . . . ? O1A Au2A Au3A Au1A -33.83(15) . . . . ? C1A Au1A Au3A C55A 4.2(3) . . . . ? O1A Au1A Au3A C55A -171.2(3) . . . . ? Au2A Au1A Au3A C55A 153.2(2) . . . . ? C1A Au1A Au3A O1A 175.4(3) . . . . ? Au2A Au1A Au3A O1A -35.67(16) . . . . ? C1A Au1A Au3A Au2A -148.9(2) . . . . ? O1A Au1A Au3A Au2A 35.67(16) . . . . ? C1B Au1B Au2B C28B -0.8(4) . . . . ? O1B Au1B Au2B C28B 171.9(3) . . . . ? Au3B Au1B Au2B C28B -151.8(3) . . . . ? C1B Au1B Au2B O1B -172.6(3) . . . . ? Au3B Au1B Au2B O1B 36.29(15) . . . . ? C1B Au1B Au2B Au3B 151.1(2) . . . . ? O1B Au1B Au2B Au3B -36.29(15) . . . . ? C1B Au1B Au3B C55B 2.8(3) . . . . ? O1B Au1B Au3B C55B -171.8(3) . . . . ? Au2B Au1B Au3B C55B 154.6(2) . . . . ? C1B Au1B Au3B O1B 174.5(3) . . . . ? Au2B Au1B Au3B O1B -33.65(15) . . . . ? C1B Au1B Au3B Au2B -151.8(2) . . . . ? O1B Au1B Au3B Au2B 33.65(15) . . . . ? C28B Au2B Au3B C55B -5.1(4) . . . . ? O1B Au2B Au3B C55B 169.0(3) . . . . ? Au1B Au2B Au3B C55B -156.4(2) . . . . ? C28B Au2B Au3B O1B -174.1(3) . . . . ? Au1B Au2B Au3B O1B 34.56(15) . . . . ? C28B Au2B Au3B Au1B 151.3(3) . . . . ? O1B Au2B Au3B Au1B -34.56(15) . . . . ? C55A Au3A O1A Au1A 111.2(16) . . . . ? Au2A Au3A O1A Au1A -120.8(2) . . . . ? C55A Au3A O1A Au2A -128.0(16) . . . . ? Au1A Au3A O1A Au2A 120.8(2) . . . . ? C1A Au1A O1A Au3A -139(2) . . . . ? Au2A Au1A O1A Au3A 120.2(2) . . . . ? C1A Au1A O1A Au2A 101(2) . . . . ? Au3A Au1A O1A Au2A -120.2(2) . . . . ? C28A Au2A O1A Au3A 113.6(17) . . . . ? Au1A Au2A O1A Au3A -122.4(2) . . . . ? C28A Au2A O1A Au1A -124.0(17) . . . . ? Au3A Au2A O1A Au1A 122.4(2) . . . . ? C1B Au1B O1B Au2B 107(2) . . . . ? Au3B Au1B O1B Au2B -120.4(2) . . . . ? C1B Au1B O1B Au3B -133(2) . . . . ? Au2B Au1B O1B Au3B 120.4(2) . . . . ? C28B Au2B O1B Au1B -104(2) . . . . ? Au3B Au2B O1B Au1B 119.2(2) . . . . ? C28B Au2B O1B Au3B 136(2) . . . . ? Au1B Au2B O1B Au3B -119.2(2) . . . . ? C55B Au3B O1B Au1B 136.4(14) . . . . ? Au2B Au3B O1B Au1B -122.4(2) . . . . ? C55B Au3B O1B Au2B -101.1(14) . . . . ? Au1B Au3B O1B Au2B 122.4(2) . . . . ? C59A N3A C55A C56A -176.7(3) . . . . ? C58A N3A C55A C56A 4.8(5) . . . . ? C59A N3A C55A Au3A 2.4(5) . . . . ? C58A N3A C55A Au3A -176.1(3) . . . . ? O1A Au3A C55A N3A 32.0(18) . . . . ? Au2A Au3A C55A N3A -89.9(4) . . . . ? Au1A Au3A C55A N3A 135.8(3) . . . . ? O1A Au3A C55A C56A -149.2(14) . . . . ? Au2A Au3A C55A C56A 88.9(4) . . . . ? Au1A Au3A C55A C56A -45.4(5) . . . . ? N3A C55A C56A C71A 103.7(4) . . . . ? Au3A C55A C56A C71A -75.2(5) . . . . ? N3A C55A C56A C57A -16.8(4) . . . . ? Au3A C55A C56A C57A 164.2(3) . . . . ? N3A C55A C56A C79A -136.0(4) . . . . ? Au3A C55A C56A C79A 45.1(5) . . . . ? C72A C71A C56A C55A -173.0(4) . . . . ? C76A C71A C56A C55A 68.1(5) . . . . ? C72A C71A C56A C57A -60.2(5) . . . . ? C76A C71A C56A C57A -179.1(4) . . . . ? C72A C71A C56A C79A 62.1(5) . . . . ? C76A C71A C56A C79A -56.9(5) . . . . ? C55A N3A C59A C64A -86.8(5) . . . . ? C58A N3A C59A C64A 91.7(5) . . . . ? C55A N3A C59A C60A 89.6(5) . . . . ? C58A N3A C59A C60A -92.0(5) . . . . ? C59B N3B C55B C56B 176.1(4) . . . . ? C58B N3B C55B C56B -3.9(6) . . . . ? C59B N3B C55B Au3B -6.0(6) . . . . ? C58B N3B C55B Au3B 174.0(3) . . . . ? O1B Au3B C55B N3B -43.9(17) . . . . ? Au1B Au3B C55B N3B 85.7(4) . . . . ? Au2B Au3B C55B N3B -136.1(3) . . . . ? O1B Au3B C55B C56B 133.4(13) . . . . ? Au1B Au3B C55B C56B -97.0(5) . . . . ? Au2B Au3B C55B C56B 41.2(6) . . . . ? C51A C52A C29A C28A -67.4(5) . . . . ? C50A C52A C29A C28A 174.4(3) . . . . ? C51A C52A C29A C30A 179.4(4) . . . . ? C50A C52A C29A C30A 61.2(5) . . . . ? C51A C52A C29A C44A 55.3(4) . . . . ? C50A C52A C29A C44A -62.9(4) . . . . ? C5B N1B C1B C2B 176.9(4) . . . . ? C4B N1B C1B C2B -1.6(5) . . . . ? C5B N1B C1B Au1B -0.6(6) . . . . ? C4B N1B C1B Au1B -179.1(3) . . . . ? O1B Au1B C1B N1B -9(2) . . . . ? Au3B Au1B C1B N1B -137.8(3) . . . . ? Au2B Au1B C1B N1B 91.2(4) . . . . ? O1B Au1B C1B C2B 173.7(19) . . . . ? Au3B Au1B C1B C2B 45.3(5) . . . . ? Au2B Au1B C1B C2B -85.8(5) . . . . ? C55A C56A C79A C78A -64.5(5) . . . . ? C71A C56A C79A C78A 56.6(5) . . . . ? C57A C56A C79A C78A -178.9(4) . . . . ? C55A C56A C79A C77A 176.9(4) . . . . ? C71A C56A C79A C77A -61.9(5) . . . . ? C57A C56A C79A C77A 62.6(5) . . . . ? C28A C29A C30A C31A 24.6(5) . . . . ? C44A C29A C30A C31A -94.8(5) . . . . ? C52A C29A C30A C31A 145.5(4) . . . . ? C62A C61A C60A C59A 0.3(7) . . . . ? C62A C61A C60A C68A -175.5(4) . . . . ? C64A C59A C60A C61A -3.5(6) . . . . ? N3A C59A C60A C61A -179.7(4) . . . . ? C64A C59A C60A C68A 172.1(4) . . . . ? N3A C59A C60A C68A -4.1(6) . . . . ? C69A C68A C60A C61A 66.0(5) . . . . ? C70A C68A C60A C61A -57.1(5) . . . . ? C69A C68A C60A C59A -109.5(5) . . . . ? C70A C68A C60A C59A 127.4(5) . . . . ? C48A C49A C44A C45A -58.7(5) . . . . ? C48A C49A C44A C29A 62.0(5) . . . . ? C28A C29A C44A C49A 67.3(5) . . . . ? C30A C29A C44A C49A -179.1(4) . . . . ? C52A C29A C44A C49A -57.1(5) . . . . ? C28A C29A C44A C45A -173.2(4) . . . . ? C30A C29A C44A C45A -59.6(5) . . . . ? C52A C29A C44A C45A 62.5(5) . . . . ? C5A N1A C1A C2A -174.6(4) . . . . ? C4A N1A C1A C2A 4.0(5) . . . . ? C5A N1A C1A Au1A 4.5(6) . . . . ? C4A N1A C1A Au1A -176.9(3) . . . . ? O1A Au1A C1A N1A 44(3) . . . . ? Au2A Au1A C1A N1A 140.3(3) . . . . ? Au3A Au1A C1A N1A -90.5(4) . . . . ? O1A Au1A C1A C2A -137(2) . . . . ? Au2A Au1A C1A C2A -40.8(5) . . . . ? Au3A Au1A C1A C2A 88.4(4) . . . . ? C50A C52A C51A C48A 59.9(5) . . . . ? C29A C52A C51A C48A -58.5(5) . . . . ? C72A C71A C76A C75A -61.4(5) . . . . ? C56A C71A C76A C75A 59.9(5) . . . . ? C60A C59A C64A C63A 4.7(7) . . . . ? N3A C59A C64A C63A -179.1(4) . . . . ? C60A C59A C64A C65A -169.7(5) . . . . ? N3A C59A C64A C65A 6.5(7) . . . . ? C32A N2A C28A C29A -179.8(4) . . . . ? C31A N2A C28A C29A 0.0(5) . . . . ? C32A N2A C28A Au2A 1.9(6) . . . . ? C31A N2A C28A Au2A -178.3(3) . . . . ? C30A C29A C28A N2A -15.1(5) . . . . ? C44A C29A C28A N2A 106.1(4) . . . . ? C52A C29A C28A N2A -133.8(4) . . . . ? C30A C29A C28A Au2A 162.9(3) . . . . ? C44A C29A C28A Au2A -75.8(5) . . . . ? C52A C29A C28A Au2A 44.2(5) . . . . ? O1A Au2A C28A N2A 32.2(19) . . . . ? Au3A Au2A C28A N2A 139.3(3) . . . . ? Au1A Au2A C28A N2A -85.6(4) . . . . ? O1A Au2A C28A C29A -145.7(16) . . . . ? Au3A Au2A C28A C29A -38.6(5) . . . . ? Au1A Au2A C28A C29A 96.5(4) . . . . ? C23A C25A C24A C19A -60.8(5) . . . . ? C2A C25A C24A C19A 62.3(5) . . . . ? C55A N3A C58A C81A -109.9(4) . . . . ? C59A N3A C58A C81A 71.6(5) . . . . ? C55A N3A C58A C57A 9.7(5) . . . . ? C59A N3A C58A C57A -168.8(4) . . . . ? C55A N3A C58A C80A 127.9(4) . . . . ? C59A N3A C58A C80A -50.6(5) . . . . ? C76A C71A C72A C73A 62.0(5) . . . . ? C56A C71A C72A C73A -59.9(5) . . . . ? C8B C9B C10B C5B -0.1(7) . . . . ? C8B C9B C10B C11B 176.6(5) . . . . ? C13B C11B C10B C9B 60.0(6) . . . . ? C12B C11B C10B C9B -62.2(6) . . . . ? C13B C11B C10B C5B -123.6(5) . . . . ? C12B C11B C10B C5B 114.2(5) . . . . ? C34A C33A C32A C37A -1.2(7) . . . . ? C41A C33A C32A C37A 175.7(4) . . . . ? C34A C33A C32A N2A -178.7(4) . . . . ? C41A C33A C32A N2A -1.8(6) . . . . ? C28A N2A C32A C37A -89.4(5) . . . . ? C31A N2A C32A C37A 90.8(5) . . . . ? C28A N2A C32A C33A 88.1(5) . . . . ? C31A N2A C32A C33A -91.7(5) . . . . ? C51A C52A C50A C46A -58.9(5) . . . . ? C29A C52A C50A C46A 62.7(5) . . . . ? N1B C1B C2B C3B 15.4(5) . . . . ? Au1B C1B C2B C3B -167.3(3) . . . . ? N1B C1B C2B C25B -106.0(4) . . . . ? Au1B C1B C2B C25B 71.2(5) . . . . ? N1B C1B C2B C17B 134.2(4) . . . . ? Au1B C1B C2B C17B -48.6(6) . . . . ? C23B C25B C2B C1B -68.2(5) . . . . ? C24B C25B C2B C1B 172.3(4) . . . . ? C23B C25B C2B C3B 178.0(4) . . . . ? C24B C25B C2B C3B 58.5(5) . . . . ? C23B C25B C2B C17B 56.0(5) . . . . ? C24B C25B C2B C17B -63.5(5) . . . . ? C81A C58A C57A C56A 98.5(4) . . . . ? N3A C58A C57A C56A -19.8(4) . . . . ? C80A C58A C57A C56A -137.2(4) . . . . ? C55A C56A C57A C58A 22.9(5) . . . . ? C71A C56A C57A C58A -94.0(5) . . . . ? C79A C56A C57A C58A 145.3(4) . . . . ? C52A C51A C48A C47A -61.3(5) . . . . ? C52A C51A C48A C49A 58.7(5) . . . . ? C44A C49A C48A C51A -60.6(5) . . . . ? C44A C49A C48A C47A 58.2(5) . . . . ? C52A C50A C46A C47A 60.0(5) . . . . ? C52A C50A C46A C45A -59.3(5) . . . . ? C34A C33A C41A C42A 63.8(5) . . . . ? C32A C33A C41A C42A -113.1(5) . . . . ? C34A C33A C41A C43A -58.6(5) . . . . ? C32A C33A C41A C43A 124.5(5) . . . . ? C77A C79A C78A C75A 60.0(5) . . . . ? C56A C79A C78A C75A -58.4(5) . . . . ? C37A C36A C35A C34A -0.4(8) . . . . ? C78A C79A C77A C73A -59.0(5) . . . . ? C56A C79A C77A C73A 62.4(5) . . . . ? C35A C36A C37A C32A 0.0(7) . . . . ? C35A C36A C37A C38A 176.1(5) . . . . ? C33A C32A C37A C36A 0.8(7) . . . . ? N2A C32A C37A C36A 178.3(4) . . . . ? C33A C32A C37A C38A -175.0(4) . . . . ? N2A C32A C37A C38A 2.5(7) . . . . ? C48B C51B C52B C50B 59.6(5) . . . . ? C48B C51B C52B C29B -60.9(5) . . . . ? C59B C64B C63B C62B -0.6(8) . . . . ? C65B C64B C63B C62B 172.0(5) . . . . ? C22A C17A C18A C19A 62.1(5) . . . . ? C2A C17A C18A C19A -60.3(5) . . . . ? C7B C6B C5B C10B -1.7(7) . . . . ? C14B C6B C5B C10B 172.5(5) . . . . ? C7B C6B C5B N1B -179.4(4) . . . . ? C14B C6B C5B N1B -5.2(7) . . . . ? C9B C10B C5B C6B 1.4(7) . . . . ? C11B C10B C5B C6B -175.0(4) . . . . ? C9B C10B C5B N1B 179.1(4) . . . . ? C11B C10B C5B N1B 2.6(7) . . . . ? C1B N1B C5B C6B 92.7(5) . . . . ? C4B N1B C5B C6B -88.9(5) . . . . ? C1B N1B C5B C10B -85.0(6) . . . . ? C4B N1B C5B C10B 93.4(5) . . . . ? C1B N1B C4B C27B -131.5(5) . . . . ? C5B N1B C4B C27B 50.0(6) . . . . ? C1B N1B C4B C26B 108.2(5) . . . . ? C5B N1B C4B C26B -70.2(6) . . . . ? C1B N1B C4B C3B -13.3(5) . . . . ? C5B N1B C4B C3B 168.3(4) . . . . ? C24A C25A C23A C21A 60.0(5) . . . . ? C2A C25A C23A C21A -59.9(5) . . . . ? C20A C21A C23A C25A -60.3(5) . . . . ? C22A C21A C23A C25A 58.7(5) . . . . ? C5B C6B C7B C8B 0.6(8) . . . . ? C14B C6B C7B C8B -174.0(5) . . . . ? N1A C1A C2A C3A -17.4(5) . . . . ? Au1A C1A C2A C3A 163.6(3) . . . . ? N1A C1A C2A C25A -137.6(4) . . . . ? Au1A C1A C2A C25A 43.4(6) . . . . ? N1A C1A C2A C17A 103.1(4) . . . . ? Au1A C1A C2A C17A -75.9(5) . . . . ? C23A C25A C2A C1A -64.6(5) . . . . ? C24A C25A C2A C1A 175.8(4) . . . . ? C23A C25A C2A C3A 180.0(4) . . . . ? C24A C25A C2A C3A 60.3(5) . . . . ? C23A C25A C2A C17A 56.1(5) . . . . ? C24A C25A C2A C17A -63.6(5) . . . . ? C22A C17A C2A C1A 69.2(5) . . . . ? C18A C17A C2A C1A -171.4(4) . . . . ? C22A C17A C2A C3A -177.9(4) . . . . ? C18A C17A C2A C3A -58.5(5) . . . . ? C22A C17A C2A C25A -55.9(5) . . . . ? C18A C17A C2A C25A 63.5(5) . . . . ? C36A C37A C38A C39A -63.8(6) . . . . ? C32A C37A C38A C39A 112.1(6) . . . . ? C36A C37A C38A C40A 59.3(7) . . . . ? C32A C37A C38A C40A -124.8(6) . . . . ? C63B C64B C59B C60B 3.1(7) . . . . ? C65B C64B C59B C60B -169.0(4) . . . . ? C63B C64B C59B N3B -177.4(4) . . . . ? C65B C64B C59B N3B 10.5(7) . . . . ? C55B N3B C59B C64B -90.8(6) . . . . ? C58B N3B C59B C64B 89.2(6) . . . . ? C55B N3B C59B C60B 88.7(6) . . . . ? C58B N3B C59B C60B -91.3(6) . . . . ? C24B C25B C23B C21B 61.1(5) . . . . ? C2B C25B C23B C21B -60.0(5) . . . . ? C36A C35A C34A C33A -0.1(8) . . . . ? C32A C33A C34A C35A 0.8(7) . . . . ? C41A C33A C34A C35A -176.3(4) . . . . ? C21B C22B C17B C18B -60.3(5) . . . . ? C21B C22B C17B C2B 57.8(5) . . . . ? C1B C2B C17B C22B 66.2(5) . . . . ? C3B C2B C17B C22B -179.9(4) . . . . ? C25B C2B C17B C22B -55.5(5) . . . . ? C1B C2B C17B C18B -174.7(4) . . . . ? C3B C2B C17B C18B -60.8(5) . . . . ? C25B C2B C17B C18B 63.6(5) . . . . ? C9A C10A C5A C6A 6.6(7) . . . . ? C11A C10A C5A C6A -171.6(5) . . . . ? C9A C10A C5A N1A -172.2(5) . . . . ? C11A C10A C5A N1A 9.6(7) . . . . ? C1A N1A C5A C6A 89.0(6) . . . . ? C4A N1A C5A C6A -89.5(6) . . . . ? C1A N1A C5A C10A -92.2(6) . . . . ? C4A N1A C5A C10A 89.3(5) . . . . ? C27B C4B C3B C2B 141.1(4) . . . . ? C26B C4B C3B C2B -95.4(5) . . . . ? N1B C4B C3B C2B 22.0(5) . . . . ? C1B C2B C3B C4B -23.4(5) . . . . ? C25B C2B C3B C4B 95.2(5) . . . . ? C17B C2B C3B C4B -144.8(4) . . . . ? C29A C30A C31A C53A -143.2(4) . . . . ? C29A C30A C31A C54A 94.2(5) . . . . ? C29A C30A C31A N2A -23.9(5) . . . . ? C28A N2A C31A C53A 134.0(4) . . . . ? C32A N2A C31A C53A -46.2(6) . . . . ? C28A N2A C31A C54A -104.5(5) . . . . ? C32A N2A C31A C54A 75.3(6) . . . . ? C28A N2A C31A C30A 15.4(5) . . . . ? C32A N2A C31A C30A -164.8(4) . . . . ? C45B C44B C49B C48B -60.8(5) . . . . ? C29B C44B C49B C48B 58.4(6) . . . . ? C10B C9B C8B C7B -0.9(8) . . . . ? C6B C7B C8B C9B 0.7(8) . . . . ? C50A C46A C45A C44A 57.1(5) . . . . ? C47A C46A C45A C44A -63.0(5) . . . . ? C49A C44A C45A C46A 61.8(5) . . . . ? C29A C44A C45A C46A -59.8(5) . . . . ? C52B C51B C48B C47B -59.4(6) . . . . ? C52B C51B C48B C49B 60.2(5) . . . . ? C44B C49B C48B C51B -58.5(5) . . . . ? C44B C49B C48B C47B 61.8(5) . . . . ? C1A C2A C3A C4A 24.6(5) . . . . ? C25A C2A C3A C4A 148.4(4) . . . . ? C17A C2A C3A C4A -92.2(5) . . . . ? C71A C76A C75A C74A 60.7(5) . . . . ? C71A C76A C75A C78A -59.0(5) . . . . ? C79A C78A C75A C76A 58.1(5) . . . . ? C79A C78A C75A C74A -61.7(5) . . . . ? N3B C55B C56B C57B 16.6(5) . . . . ? Au3B C55B C56B C57B -160.9(4) . . . . ? N3B C55B C56B C71B 135.4(4) . . . . ? Au3B C55B C56B C71B -42.1(6) . . . . ? N3B C55B C56B C79B -104.9(5) . . . . ? Au3B C55B C56B C79B 77.6(5) . . . . ? C79B C78B C75B C76B 60.0(5) . . . . ? C79B C78B C75B C74B -58.4(5) . . . . ? C71B C76B C75B C78B -58.1(5) . . . . ? C71B C76B C75B C74B 61.0(5) . . . . ? C18A C17A C22A C21A -60.5(5) . . . . ? C2A C17A C22A C21A 60.3(5) . . . . ? C20A C21A C22A C17A 59.5(5) . . . . ? C23A C21A C22A C17A -59.7(5) . . . . ? C79A C77A C73A C74A 59.5(5) . . . . ? C79A C77A C73A C72A -59.8(5) . . . . ? C71A C72A C73A C74A -62.4(5) . . . . ? C71A C72A C73A C77A 57.3(5) . . . . ? C36B C37B C38B C40B 54.5(7) . . . . ? C32B C37B C38B C40B -131.2(6) . . . . ? C36B C37B C38B C39B -68.0(6) . . . . ? C32B C37B C38B C39B 106.3(6) . . . . ? C22B C17B C18B C19B 58.6(5) . . . . ? C2B C17B C18B C19B -63.3(5) . . . . ? C5B C6B C14B C16B 125.6(5) . . . . ? C7B C6B C14B C16B -60.2(6) . . . . ? C5B C6B C14B C15B -111.2(6) . . . . ? C7B C6B C14B C15B 63.0(6) . . . . ? C77A C73A C74A C75A -59.6(6) . . . . ? C72A C73A C74A C75A 59.9(6) . . . . ? C76A C75A C74A C73A -59.2(6) . . . . ? C78A C75A C74A C73A 60.7(6) . . . . ? C59A C64A C63A C62A -2.8(7) . . . . ? C65A C64A C63A C62A 172.0(5) . . . . ? C32B N2B C28B C29B 175.0(4) . . . . ? C31B N2B C28B C29B -4.0(6) . . . . ? C32B N2B C28B Au2B -4.6(6) . . . . ? C31B N2B C28B Au2B 176.5(3) . . . . ? O1B Au2B C28B N2B -45(2) . . . . ? Au3B Au2B C28B N2B 86.5(5) . . . . ? Au1B Au2B C28B N2B -142.6(3) . . . . ? O1B Au2B C28B C29B 135.5(19) . . . . ? Au3B Au2B C28B C29B -92.9(5) . . . . ? Au1B Au2B C28B C29B 38.0(6) . . . . ? C25B C23B C21B C22B 58.7(6) . . . . ? C25B C23B C21B C20B -59.7(5) . . . . ? C17B C22B C21B C23B -57.5(6) . . . . ? C17B C22B C21B C20B 62.3(5) . . . . ? C17A C18A C19A C20A -62.7(5) . . . . ? C17A C18A C19A C24A 57.2(6) . . . . ? C25A C24A C19A C20A 61.2(5) . . . . ? C25A C24A C19A C18A -58.4(6) . . . . ? C63A C64A C65A C66A -62.8(6) . . . . ? C59A C64A C65A C66A 111.6(5) . . . . ? C63A C64A C65A C67A 59.7(7) . . . . ? C59A C64A C65A C67A -125.8(5) . . . . ? N2B C28B C29B C30B 17.9(5) . . . . ? Au2B C28B C29B C30B -162.6(4) . . . . ? N2B C28B C29B C44B 136.6(4) . . . . ? Au2B C28B C29B C44B -43.9(6) . . . . ? N2B C28B C29B C52B -102.8(5) . . . . ? Au2B C28B C29B C52B 76.7(5) . . . . ? C31B C30B C29B C28B -25.5(5) . . . . ? C31B C30B C29B C44B -148.9(5) . . . . ? C31B C30B C29B C52B 91.6(6) . . . . ? C49B C44B C29B C28B 66.0(6) . . . . ? C45B C44B C29B C28B -175.6(4) . . . . ? C49B C44B C29B C30B -180.0(4) . . . . ? C45B C44B C29B C30B -61.6(6) . . . . ? C49B C44B C29B C52B -55.9(5) . . . . ? C45B C44B C29B C52B 62.5(5) . . . . ? C51B C52B C29B C28B -69.6(5) . . . . ? C50B C52B C29B C28B 171.6(4) . . . . ? C51B C52B C29B C30B 177.9(4) . . . . ? C50B C52B C29B C30B 59.1(6) . . . . ? C51B C52B C29B C44B 56.7(5) . . . . ? C50B C52B C29B C44B -62.1(5) . . . . ? C63B C64B C65B C67B 57.1(6) . . . . ? C59B C64B C65B C67B -130.6(5) . . . . ? C63B C64B C65B C66B -66.6(6) . . . . ? C59B C64B C65B C66B 105.6(5) . . . . ? C2A C3A C4A N1A -21.8(5) . . . . ? C2A C3A C4A C27A 96.0(5) . . . . ? C2A C3A C4A C26A -139.1(4) . . . . ? C1A N1A C4A C3A 11.4(5) . . . . ? C5A N1A C4A C3A -170.0(4) . . . . ? C1A N1A C4A C27A -108.7(5) . . . . ? C5A N1A C4A C27A 69.9(6) . . . . ? C1A N1A C4A C26A 129.6(5) . . . . ? C5A N1A C4A C26A -51.8(6) . . . . ? C17B C18B C19B C24B 60.3(6) . . . . ? C17B C18B C19B C20B -59.5(6) . . . . ? C23B C21B C20B C19B 58.0(6) . . . . ? C22B C21B C20B C19B -61.5(6) . . . . ? C18B C19B C20B C21B 61.2(6) . . . . ? C24B C19B C20B C21B -59.4(6) . . . . ? C10A C5A C6A C7A -5.3(8) . . . . ? N1A C5A C6A C7A 173.5(5) . . . . ? C10A C5A C6A C14A 169.4(5) . . . . ? N1A C5A C6A C14A -11.8(7) . . . . ? C16A C14A C6A C7A -54.6(7) . . . . ? C15A C14A C6A C7A 69.4(6) . . . . ? C16A C14A C6A C5A 130.7(5) . . . . ? C15A C14A C6A C5A -105.2(6) . . . . ? C60A C61A C62A C63A 1.5(7) . . . . ? C64A C63A C62A C61A -0.2(8) . . . . ? C64B C59B C60B C61B -2.8(7) . . . . ? N3B C59B C60B C61B 177.7(4) . . . . ? C64B C59B C60B C68B 170.5(5) . . . . ? N3B C59B C60B C68B -9.0(7) . . . . ? C50A C46A C47A C48A -59.9(5) . . . . ? C45A C46A C47A C48A 60.5(5) . . . . ? C51A C48A C47A C46A 59.8(5) . . . . ? C49A C48A C47A C46A -58.6(5) . . . . ? C36B C37B C32B C33B 6.0(8) . . . . ? C38B C37B C32B C33B -168.4(5) . . . . ? C36B C37B C32B N2B -174.6(5) . . . . ? C38B C37B C32B N2B 11.0(8) . . . . ? C34B C33B C32B C37B -4.5(9) . . . . ? C41B C33B C32B C37B 171.6(6) . . . . ? C34B C33B C32B N2B 176.1(5) . . . . ? C41B C33B C32B N2B -7.8(9) . . . . ? C28B N2B C32B C37B -90.9(6) . . . . ? C31B N2B C32B C37B 87.9(6) . . . . ? C28B N2B C32B C33B 88.5(6) . . . . ? C31B N2B C32B C33B -92.6(6) . . . . ? C23B C25B C24B C19B -62.2(5) . . . . ? C2B C25B C24B C19B 59.9(6) . . . . ? C18B C19B C24B C25B -57.5(6) . . . . ? C20B C19B C24B C25B 62.6(6) . . . . ? C59B C60B C68B C69B -109.8(6) . . . . ? C61B C60B C68B C69B 63.5(6) . . . . ? C59B C60B C68B C70B 126.9(6) . . . . ? C61B C60B C68B C70B -59.9(7) . . . . ? C23A C21A C20A C19A 59.9(5) . . . . ? C22A C21A C20A C19A -58.5(5) . . . . ? C18A C19A C20A C21A 60.4(5) . . . . ? C24A C19A C20A C21A -60.3(5) . . . . ? C9A C10A C11A C13A 52.3(7) . . . . ? C5A C10A C11A C13A -129.5(5) . . . . ? C9A C10A C11A C12A -70.9(6) . . . . ? C5A C10A C11A C12A 107.3(6) . . . . ? C49B C44B C45B C46B 60.2(5) . . . . ? C29B C44B C45B C46B -61.8(6) . . . . ? C32B C37B C36B C35B -2.3(9) . . . . ? C38B C37B C36B C35B 172.4(6) . . . . ? C55B C56B C57B C58B -23.5(5) . . . . ? C71B C56B C57B C58B -145.3(4) . . . . ? C79B C56B C57B C58B 94.4(5) . . . . ? C59B C60B C61B C62B 0.0(8) . . . . ? C68B C60B C61B C62B -173.7(5) . . . . ? C75B C76B C71B C72B -61.0(5) . . . . ? C75B C76B C71B C56B 58.5(5) . . . . ? C55B C56B C71B C72B -175.8(4) . . . . ? C57B C56B C71B C72B -62.0(5) . . . . ? C79B C56B C71B C72B 62.9(5) . . . . ? C55B C56B C71B C76B 64.6(5) . . . . ? C57B C56B C71B C76B 178.5(4) . . . . ? C79B C56B C71B C76B -56.6(5) . . . . ? C51B C52B C50B C46B -61.9(6) . . . . ? C29B C52B C50B C46B 59.5(6) . . . . ? C5A C10A C9A C8A -2.1(9) . . . . ? C11A C10A C9A C8A 176.2(6) . . . . ? C51B C48B C47B C46B 59.4(6) . . . . ? C49B C48B C47B C46B -60.5(6) . . . . ? C74B C73B C77B C79B 62.8(6) . . . . ? C72B C73B C77B C79B -58.1(6) . . . . ? C29B C30B C31B N2B 22.9(5) . . . . ? C29B C30B C31B C54B 140.2(5) . . . . ? C29B C30B C31B C53B -95.7(5) . . . . ? C28B N2B C31B C30B -12.2(6) . . . . ? C32B N2B C31B C30B 168.9(4) . . . . ? C28B N2B C31B C54B -131.9(5) . . . . ? C32B N2B C31B C54B 49.2(6) . . . . ? C28B N2B C31B C53B 106.7(5) . . . . ? C32B N2B C31B C53B -72.3(6) . . . . ? C76B C71B C72B C73B 59.1(6) . . . . ? C56B C71B C72B C73B -63.4(6) . . . . ? C74B C73B C72B C71B -59.0(6) . . . . ? C77B C73B C72B C71B 60.6(6) . . . . ? C75B C78B C79B C77B 59.4(5) . . . . ? C75B C78B C79B C56B -61.4(5) . . . . ? C73B C77B C79B C78B -61.2(6) . . . . ? C73B C77B C79B C56B 60.4(6) . . . . ? C55B C56B C79B C78B -67.0(5) . . . . ? C57B C56B C79B C78B 179.6(4) . . . . ? C71B C56B C79B C78B 57.4(5) . . . . ? C55B C56B C79B C77B 173.2(4) . . . . ? C57B C56B C79B C77B 59.8(6) . . . . ? C71B C56B C79B C77B -62.4(5) . . . . ? C56B C57B C58B N3B 20.9(5) . . . . ? C56B C57B C58B C80B -97.4(5) . . . . ? C56B C57B C58B C81B 137.3(5) . . . . ? C55B N3B C58B C57B -11.0(6) . . . . ? C59B N3B C58B C57B 169.0(4) . . . . ? C55B N3B C58B C80B 109.0(5) . . . . ? C59B N3B C58B C80B -71.0(6) . . . . ? C55B N3B C58B C81B -129.2(5) . . . . ? C59B N3B C58B C81B 50.8(6) . . . . ? C60B C61B C62B C63B 2.5(9) . . . . ? C64B C63B C62B C61B -2.2(9) . . . . ? C37B C36B C35B C34B -2.7(11) . . . . ? C72B C73B C74B C75B 58.6(6) . . . . ? C77B C73B C74B C75B -61.6(6) . . . . ? C78B C75B C74B C73B 59.5(6) . . . . ? C76B C75B C74B C73B -59.2(6) . . . . ? C48B C47B C46B C45B 60.2(6) . . . . ? C48B C47B C46B C50B -60.9(6) . . . . ? C44B C45B C46B C47B -60.9(6) . . . . ? C44B C45B C46B C50B 58.8(6) . . . . ? C52B C50B C46B C47B 63.3(6) . . . . ? C52B C50B C46B C45B -57.1(6) . . . . ? C5A C6A C7A C8A -0.7(9) . . . . ? C14A C6A C7A C8A -175.7(6) . . . . ? C6A C7A C8A C9A 5.1(11) . . . . ? C10A C9A C8A C7A -3.6(11) . . . . ? C36B C35B C34B C33B 4.3(11) . . . . ? C32B C33B C34B C35B -0.8(10) . . . . ? C41B C33B C34B C35B -177.2(6) . . . . ? C34B C33B C41B C42B 64.7(7) . . . . ? C32B C33B C41B C42B -111.3(7) . . . . ? C34B C33B C41B C43B -57.2(8) . . . . ? C32B C33B C41B C43B 126.8(7) . . . . ? C1S C4S C6S C3S 0.0 . . . . ? C4S C6S C3S C5S 0.0 . . . . ? C6S C3S C5S C2S 0.0 . . . . ? C3S C5S C2S C1S 0.0 . . . . ? C5S C2S C1S C4S 0.0 . . . . ? C6S C4S C1S C2S 0.0 . . . . ? _diffrn_measured_fraction_theta_max 0.995 _diffrn_reflns_theta_full 27.50 _diffrn_measured_fraction_theta_full 0.995 _refine_diff_density_max 3.294 _refine_diff_density_min -1.301 _refine_diff_density_rms 0.126 # SQUEEZE RESULTS # Note: Data are Listed for all Voids in the P1 Unit Cell # i.e. Centre of Gravity, Solvent Accessible Volume, # Recovered number of Electrons in the Void and # Details about the Squeezed Material loop_ _platon_squeeze_void_nr _platon_squeeze_void_average_x _platon_squeeze_void_average_y _platon_squeeze_void_average_z _platon_squeeze_void_volume _platon_squeeze_void_count_electrons _platon_squeeze_void_content 1 0.334 0.000 0.500 1888 325 ' ' 2 0.792 0.113 0.126 33 7 ' ' 3 0.442 0.500 1.000 1888 325 ' ' 4 0.792 0.387 0.626 33 7 ' ' 5 0.208 0.613 0.374 33 7 ' ' 6 0.208 0.887 0.874 33 7 ' ' _platon_squeeze_void_probe_radius 1.20 _platon_squeeze_details ?