data_sad _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common compound(1a) _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C32 H24 Au2 F3 N2 O7 P2 S' _chemical_formula_weight 1093.46 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' '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' 'O' 'O' 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'P' 'P' 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'F' 'F' 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting Tetragonal _symmetry_space_group_name_H-M I4(1)/a loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y+1/2, z' '-y+3/4, x+1/4, z+1/4' 'y+1/4, -x+1/4, z+1/4' 'x+1/2, y+1/2, z+1/2' '-x+1/2, -y+1, z+1/2' '-y+5/4, x+3/4, z+3/4' 'y+3/4, -x+3/4, z+3/4' '-x, -y, -z' 'x, y-1/2, -z' 'y-3/4, -x-1/4, -z-1/4' '-y-1/4, x-1/4, -z-1/4' '-x+1/2, -y+1/2, -z+1/2' 'x+1/2, y, -z+1/2' 'y-1/4, -x+1/4, -z+1/4' '-y+1/4, x+1/4, -z+1/4' _cell_length_a 33.3063(15) _cell_length_b 33.3063(15) _cell_length_c 13.8485(9) _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 90.00 _cell_volume 15362.3(14) _cell_formula_units_Z 16 _cell_measurement_temperature 193(2) _cell_measurement_reflns_used ? _cell_measurement_theta_min ? _cell_measurement_theta_max ? _exptl_crystal_description Block _exptl_crystal_colour Colorless _exptl_crystal_size_max 0.48 _exptl_crystal_size_mid 0.24 _exptl_crystal_size_min 0.22 _exptl_crystal_density_meas na _exptl_crystal_density_diffrn 1.891 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 8272 _exptl_absorpt_coefficient_mu 7.828 _exptl_absorpt_correction_type 'Empirical; SADABS' _exptl_absorpt_correction_T_min 0.169 _exptl_absorpt_correction_T_max 0.801 _exptl_absorpt_process_details ? _exptl_special_details ; ? ; _diffrn_ambient_temperature 193(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'CCD area detector' _diffrn_measurement_method 'phi and omega scans' _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 44781 _diffrn_reflns_av_R_equivalents 0.0398 _diffrn_reflns_av_sigmaI/netI 0.0257 _diffrn_reflns_limit_h_min -36 _diffrn_reflns_limit_h_max 44 _diffrn_reflns_limit_k_min -42 _diffrn_reflns_limit_k_max 44 _diffrn_reflns_limit_l_min -16 _diffrn_reflns_limit_l_max 18 _diffrn_reflns_theta_min 1.73 _diffrn_reflns_theta_max 28.24 _reflns_number_total 9162 _reflns_number_gt 7479 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Bruker SMART' _computing_cell_refinement 'Bruker SMART' _computing_data_reduction 'Bruker SHELXTL' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'Bruker SHELXTL' _computing_publication_material 'Bruker SHELXTL' _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0835P)^2^+145.8420P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment mixed _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 9162 _refine_ls_number_parameters 442 _refine_ls_number_restraints 4 _refine_ls_R_factor_all 0.0631 _refine_ls_R_factor_gt 0.0516 _refine_ls_wR_factor_ref 0.1508 _refine_ls_wR_factor_gt 0.1441 _refine_ls_goodness_of_fit_ref 1.073 _refine_ls_restrained_S_all 1.079 _refine_ls_shift/su_max 1.387 _refine_ls_shift/su_mean 0.078 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 0.720709(8) 0.925540(9) 0.03217(2) 0.04488(11) Uani 1 1 d . . . Au2 Au 0.667280(8) 0.992579(9) 0.00512(2) 0.04339(11) Uani 1 1 d . . . O1 O 0.80497(19) 0.9099(2) 0.0189(5) 0.0625(16) Uani 1 1 d . . . S1 S 0.72188(6) 1.03514(6) 0.02305(14) 0.0438(4) Uani 1 1 d . . . P1 P 0.61282(6) 0.95118(6) 0.00429(16) 0.0453(4) Uani 1 1 d . . . P2 P 0.67157(6) 0.88019(6) 0.01856(16) 0.0456(4) Uani 1 1 d . . . N1 N 0.76763(19) 0.9665(2) 0.0230(5) 0.0423(14) Uani 1 1 d . . . N2 N 0.7993(2) 1.0294(2) 0.0266(5) 0.0484(16) Uani 1 1 d . . . C1 C 0.7655(2) 1.0069(3) 0.0246(5) 0.0434(17) Uani 1 1 d . . . C2 C 0.8364(3) 1.0114(4) 0.0230(7) 0.061(3) Uani 1 1 d . . . H2 H 0.8593 1.0273 0.0254 0.073 Uiso 1 1 calc R . . C3 C 0.8404(3) 0.9720(3) 0.0164(7) 0.058(2) Uani 1 1 d . . . H3 H 0.8657 0.9603 0.0104 0.070 Uiso 1 1 calc R . . C4 C 0.8048(2) 0.9474(3) 0.0187(6) 0.051(2) Uani 1 1 d . . . C5 C 0.6266(2) 0.9017(2) -0.0383(6) 0.0474(18) Uani 1 1 d . . . H5A H 0.6311 0.9030 -0.1074 0.057 Uiso 1 1 calc R . . H5B H 0.6043 0.8836 -0.0273 0.057 Uiso 1 1 calc R . . C6 C 0.5932(2) 0.9445(3) 0.1259(7) 0.055(2) Uani 1 1 d . . . C7 C 0.6074(3) 0.9687(4) 0.1989(8) 0.072(3) Uani 1 1 d . . . H7 H 0.6264 0.9885 0.1857 0.086 Uiso 1 1 calc R . . C8 C 0.5933(4) 0.9632(6) 0.2925(10) 0.102(5) Uani 1 1 d . . . H8 H 0.6022 0.9794 0.3429 0.122 Uiso 1 1 calc R . . C9 C 0.5647(4) 0.9322(7) 0.3090(11) 0.118(6) Uani 1 1 d . . . H9 H 0.5559 0.9274 0.3716 0.141 Uiso 1 1 calc R . . C10 C 0.5502(4) 0.9097(5) 0.2373(11) 0.090(4) Uani 1 1 d . . . H10 H 0.5305 0.8906 0.2498 0.108 Uiso 1 1 calc R . . C11 C 0.5647(3) 0.9148(3) 0.1427(8) 0.067(3) Uani 1 1 d . . . H11 H 0.5554 0.8988 0.0925 0.081 Uiso 1 1 calc R . . C12 C 0.5695(2) 0.9655(2) -0.0671(7) 0.0499(18) Uani 1 1 d . . . C13 C 0.5564(2) 1.0041(3) -0.0619(7) 0.054(2) Uani 1 1 d . . . H13 H 0.5708 1.0229 -0.0262 0.065 Uiso 1 1 calc R . . C14 C 0.5211(3) 1.0159(3) -0.1104(8) 0.066(3) Uani 1 1 d . . . H14 H 0.5122 1.0423 -0.1059 0.079 Uiso 1 1 calc R . . C15 C 0.5003(3) 0.9891(3) -0.1633(8) 0.069(3) Uani 1 1 d . . . H15 H 0.4771 0.9970 -0.1956 0.083 Uiso 1 1 calc R . . C16 C 0.5133(4) 0.9509(4) -0.1694(13) 0.116(6) Uani 1 1 d . . . H16 H 0.4998 0.9329 -0.2091 0.139 Uiso 1 1 calc R . . C17 C 0.5463(4) 0.9379(3) -0.1177(13) 0.107(6) Uani 1 1 d . . . H17 H 0.5530 0.9108 -0.1168 0.129 Uiso 1 1 calc R . . C18 C 0.6858(3) 0.8399(2) -0.0622(7) 0.054(2) Uani 1 1 d . . . C19 C 0.7265(3) 0.8314(3) -0.0731(9) 0.071(3) Uani 1 1 d . . . H19 H 0.7455 0.8462 -0.0389 0.085 Uiso 1 1 calc R . . C20 C 0.7389(4) 0.8011(4) -0.1346(12) 0.097(4) Uani 1 1 d . . . H20 H 0.7658 0.7940 -0.1397 0.116 Uiso 1 1 calc R . . C21 C 0.7096(6) 0.7818(5) -0.1881(16) 0.137(7) Uani 1 1 d . . . H21 H 0.7176 0.7640 -0.2360 0.164 Uiso 1 1 calc R . . C22 C 0.6696(5) 0.7878(4) -0.1742(13) 0.107(5) Uani 1 1 d . . . H22 H 0.6507 0.7720 -0.2061 0.129 Uiso 1 1 calc R . . C23 C 0.6575(4) 0.8184(3) -0.1102(10) 0.084(3) Uani 1 1 d . . . H23 H 0.6304 0.8238 -0.1010 0.100 Uiso 1 1 calc R . . C24 C 0.6548(3) 0.8566(3) 0.1303(7) 0.053(2) Uani 1 1 d . . . C25 C 0.6587(3) 0.8774(3) 0.2147(7) 0.059(2) Uani 1 1 d . . . H25 H 0.6701 0.9029 0.2137 0.070 Uiso 1 1 calc R . . C26 C 0.6463(4) 0.8617(5) 0.3005(10) 0.087(4) Uani 1 1 d . . . H26 H 0.6488 0.8763 0.3575 0.105 Uiso 1 1 calc R . . C27 C 0.6297(4) 0.8226(6) 0.3010(12) 0.108(5) Uani 1 1 d . . . H27 H 0.6212 0.8110 0.3585 0.129 Uiso 1 1 calc R . . C28 C 0.6264(4) 0.8024(4) 0.2161(11) 0.089(4) Uani 1 1 d . . . H28 H 0.6161 0.7764 0.2161 0.107 Uiso 1 1 calc R . . C29 C 0.6379(3) 0.8192(3) 0.1315(9) 0.071(3) Uani 1 1 d . . . H29 H 0.6342 0.8053 0.0739 0.085 Uiso 1 1 calc R . . C30 C 0.9064(6) 0.9010(7) -0.1558(14) 0.163(10) Uani 1 1 d D . . C31 C 0.8439(6) 1.1159(5) 0.0523(12) 0.120(6) Uani 1 1 d D . . F1 F 0.9275(5) 0.9343(5) -0.1418(19) 0.254(10) Uani 1 1 d . . . F2 F 0.9048(6) 0.8784(6) -0.0730(13) 0.234(8) Uani 1 1 d D . . F3 F 0.9296(5) 0.8802(7) -0.2133(13) 0.252(10) Uani 1 1 d D . . O2 O 0.8071(4) 1.1084(3) 0.0449(8) 0.113(4) Uani 1 1 d D . . O3 O 0.8747(5) 1.0953(4) 0.0359(13) 0.169(6) Uani 1 1 d . . . C1S C 0.5332(10) 0.8297(10) -0.1358(18) 0.29(2) Uani 1 1 d D . . O1S O 0.5501(4) 0.8349(3) -0.0366(10) 0.115(4) Uani 1 1 d D . . O2S O 0.5408(7) 0.8857(11) 0.568(2) 0.338(18) Uani 1 1 d . . . O3S O 0.5669(17) 0.7271(12) -0.226(4) 0.54(4) Uani 1 1 d . . . O4S O 0.4939(9) 0.8160(10) 0.259(3) 0.35(2) 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 0.03505(16) 0.04671(18) 0.0529(2) 0.00862(12) 0.00208(12) 0.00622(11) Au2 0.03575(16) 0.04092(17) 0.0535(2) -0.00416(12) -0.00311(11) 0.00478(11) O1 0.045(3) 0.067(4) 0.075(4) 0.009(3) 0.001(3) 0.014(3) S1 0.0408(9) 0.0463(10) 0.0443(10) -0.0019(8) -0.0006(7) 0.0028(8) P1 0.0355(9) 0.0408(10) 0.0597(12) 0.0011(9) -0.0045(8) 0.0084(8) P2 0.0395(10) 0.0401(10) 0.0572(12) 0.0076(8) 0.0028(8) 0.0086(8) N1 0.040(3) 0.050(4) 0.037(3) 0.004(3) 0.004(2) 0.009(3) N2 0.038(3) 0.069(4) 0.038(3) 0.006(3) -0.004(3) -0.010(3) C1 0.043(4) 0.062(5) 0.025(3) 0.005(3) -0.003(3) 0.001(3) C2 0.036(4) 0.097(8) 0.049(5) 0.014(5) -0.002(3) -0.007(4) C3 0.043(4) 0.070(6) 0.061(5) 0.014(4) 0.004(4) 0.011(4) C4 0.041(4) 0.068(6) 0.044(4) 0.005(4) -0.001(3) 0.020(4) C5 0.042(4) 0.043(4) 0.058(5) 0.005(3) -0.002(3) 0.005(3) C6 0.034(4) 0.072(6) 0.059(5) 0.004(4) -0.001(3) 0.017(4) C7 0.044(5) 0.106(9) 0.066(6) -0.007(6) -0.002(4) 0.005(5) C8 0.069(8) 0.168(15) 0.068(8) -0.009(8) -0.007(6) 0.032(9) C9 0.066(8) 0.22(2) 0.069(8) 0.028(11) 0.016(7) 0.031(10) C10 0.053(6) 0.122(11) 0.096(10) 0.029(8) 0.023(6) 0.005(7) C11 0.050(5) 0.072(6) 0.080(7) 0.012(5) 0.008(5) 0.012(5) C12 0.039(4) 0.044(4) 0.066(5) 0.007(4) -0.006(4) -0.001(3) C13 0.041(4) 0.049(4) 0.072(6) 0.012(4) 0.001(4) 0.008(3) C14 0.046(5) 0.062(6) 0.090(7) 0.025(5) 0.001(5) 0.012(4) C15 0.048(5) 0.073(6) 0.087(7) 0.023(6) -0.020(5) 0.002(5) C16 0.085(9) 0.091(9) 0.171(16) -0.027(10) -0.081(10) 0.008(7) C17 0.093(9) 0.049(6) 0.180(15) -0.015(7) -0.073(10) 0.022(6) C18 0.053(5) 0.037(4) 0.072(6) 0.004(4) 0.012(4) 0.011(3) C19 0.050(5) 0.068(6) 0.093(8) 0.007(6) -0.002(5) 0.019(5) C20 0.079(8) 0.082(8) 0.129(12) -0.021(8) 0.012(8) 0.031(7) C21 0.131(15) 0.088(11) 0.192(19) -0.064(12) 0.026(14) 0.023(10) C22 0.092(10) 0.087(9) 0.143(13) -0.057(9) 0.009(9) 0.005(8) C23 0.074(7) 0.061(6) 0.116(10) -0.022(6) 0.002(7) 0.014(5) C24 0.046(4) 0.052(5) 0.061(5) 0.022(4) 0.006(4) 0.002(4) C25 0.037(4) 0.077(6) 0.061(6) 0.018(5) -0.004(4) 0.003(4) C26 0.071(7) 0.117(11) 0.074(8) 0.022(7) -0.008(6) 0.004(7) C27 0.073(8) 0.155(15) 0.095(11) 0.055(11) 0.005(7) -0.005(9) C28 0.097(9) 0.068(7) 0.102(10) 0.032(7) 0.006(7) -0.030(6) C29 0.083(7) 0.055(5) 0.075(7) 0.008(5) 0.002(6) -0.003(5) C30 0.078(12) 0.23(3) 0.18(2) -0.11(2) 0.008(12) 0.009(14) C31 0.20(2) 0.070(9) 0.091(10) -0.014(7) 0.038(12) 0.003(11) F1 0.184(15) 0.164(13) 0.41(3) -0.009(17) -0.090(18) -0.021(12) F2 0.234(17) 0.31(2) 0.161(13) 0.085(14) -0.042(12) 0.026(15) F3 0.138(12) 0.41(3) 0.213(17) -0.068(18) 0.004(11) 0.035(16) O2 0.156(11) 0.082(7) 0.103(8) -0.010(5) -0.026(8) 0.007(7) O3 0.166(13) 0.115(10) 0.227(16) -0.063(10) 0.067(12) -0.023(9) C1S 0.22(4) 0.16(3) 0.49(7) 0.03(4) 0.16(4) -0.05(3) O1S 0.097(7) 0.081(6) 0.166(11) -0.009(7) -0.001(7) -0.016(5) O2S 0.183(19) 0.49(5) 0.34(3) -0.11(3) -0.13(2) 0.17(3) O3S 0.51(7) 0.23(4) 0.87(12) -0.09(5) 0.23(7) -0.06(4) O4S 0.24(3) 0.29(4) 0.53(6) 0.12(3) -0.02(3) -0.11(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 N1 2.078(7) . ? Au1 P2 2.235(2) . ? Au1 Au2 2.8797(4) . ? Au1 Au2 3.3321(5) 3_655 ? Au2 P1 2.279(2) . ? Au2 S1 2.319(2) . ? Au2 Au1 3.3321(5) 8_464 ? O1 C4 1.252(12) . ? S1 C1 1.730(8) . ? P1 C12 1.812(8) . ? P1 C5 1.811(8) . ? P1 C6 1.820(10) . ? P2 C18 1.810(9) . ? P2 C24 1.823(8) . ? P2 C5 1.836(8) . ? N1 C1 1.348(11) . ? N1 C4 1.392(10) . ? N2 C1 1.354(11) . ? N2 C2 1.373(12) . ? C2 C3 1.323(15) . ? C3 C4 1.441(14) . ? C6 C7 1.375(15) . ? C6 C11 1.392(14) . ? C7 C8 1.392(17) . ? C8 C9 1.42(3) . ? C9 C10 1.33(2) . ? C10 C11 1.407(16) . ? C12 C13 1.361(12) . ? C12 C17 1.390(14) . ? C13 C14 1.408(12) . ? C14 C15 1.346(15) . ? C15 C16 1.347(17) . ? C16 C17 1.382(16) . ? C18 C23 1.356(15) . ? C18 C19 1.395(13) . ? C19 C20 1.384(16) . ? C20 C21 1.38(2) . ? C21 C22 1.36(2) . ? C22 C23 1.409(16) . ? C24 C29 1.366(13) . ? C24 C25 1.366(14) . ? C25 C26 1.362(15) . ? C26 C27 1.41(2) . ? C27 C28 1.36(2) . ? C28 C29 1.353(16) . ? C30 F1 1.33(2) . ? C30 F3 1.307(15) . ? C30 F2 1.372(17) . ? C30 C31 1.48(2) 8_464 ? C31 O2 1.254(16) . ? C31 O3 1.26(2) . ? C31 C30 1.48(2) 3_655 ? C1S O1S 1.494(19) . ? 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 N1 Au1 P2 171.52(19) . . ? N1 Au1 Au2 87.01(18) . . ? P2 Au1 Au2 93.46(5) . . ? N1 Au1 Au2 80.49(17) . 3_655 ? P2 Au1 Au2 106.92(6) . 3_655 ? Au2 Au1 Au2 114.290(14) . 3_655 ? P1 Au2 S1 174.09(8) . . ? P1 Au2 Au1 91.34(5) . . ? S1 Au2 Au1 88.59(5) . . ? P1 Au2 Au1 106.45(6) . 8_464 ? S1 Au2 Au1 79.06(5) . 8_464 ? Au1 Au2 Au1 110.737(13) . 8_464 ? C1 S1 Au2 109.1(3) . . ? C12 P1 C5 105.3(4) . . ? C12 P1 C6 104.6(4) . . ? C5 P1 C6 106.4(4) . . ? C12 P1 Au2 118.5(3) . . ? C5 P1 Au2 110.5(3) . . ? C6 P1 Au2 110.7(3) . . ? C18 P2 C24 106.5(4) . . ? C18 P2 C5 103.7(4) . . ? C24 P2 C5 106.4(4) . . ? C18 P2 Au1 111.2(3) . . ? C24 P2 Au1 116.4(3) . . ? C5 P2 Au1 111.7(3) . . ? C1 N1 C4 120.2(7) . . ? C1 N1 Au1 127.9(5) . . ? C4 N1 Au1 111.8(6) . . ? C1 N2 C2 120.5(8) . . ? N1 C1 N2 120.5(7) . . ? N1 C1 S1 125.9(6) . . ? N2 C1 S1 113.5(6) . . ? C3 C2 N2 121.8(9) . . ? C2 C3 C4 118.5(8) . . ? O1 C4 N1 117.4(8) . . ? O1 C4 C3 124.2(8) . . ? N1 C4 C3 118.3(8) . . ? P1 C5 P2 115.0(5) . . ? C7 C6 C11 121.9(10) . . ? C7 C6 P1 119.0(8) . . ? C11 C6 P1 119.0(8) . . ? C6 C7 C8 119.4(13) . . ? C7 C8 C9 118.1(14) . . ? C10 C9 C8 122.0(13) . . ? C9 C10 C11 120.0(14) . . ? C6 C11 C10 118.5(12) . . ? C13 C12 C17 118.2(8) . . ? C13 C12 P1 118.4(7) . . ? C17 C12 P1 122.9(7) . . ? C12 C13 C14 120.4(9) . . ? C15 C14 C13 120.3(9) . . ? C14 C15 C16 119.6(9) . . ? C15 C16 C17 121.3(12) . . ? C16 C17 C12 119.7(10) . . ? C23 C18 C19 121.0(10) . . ? C23 C18 P2 120.9(7) . . ? C19 C18 P2 118.1(8) . . ? C18 C19 C20 120.3(11) . . ? C21 C20 C19 117.2(12) . . ? C20 C21 C22 123.2(14) . . ? C21 C22 C23 118.2(14) . . ? C18 C23 C22 119.6(11) . . ? C29 C24 C25 119.5(9) . . ? C29 C24 P2 122.0(8) . . ? C25 C24 P2 118.6(7) . . ? C26 C25 C24 121.5(11) . . ? C25 C26 C27 118.5(14) . . ? C28 C27 C26 118.9(12) . . ? C27 C28 C29 121.4(12) . . ? C24 C29 C28 120.2(11) . . ? F1 C30 F3 103(2) . . ? F1 C30 F2 111(2) . . ? F3 C30 F2 104(2) . . ? F1 C30 C31 116(2) . 8_464 ? F3 C30 C31 111.2(17) . 8_464 ? F2 C30 C31 110.8(18) . 8_464 ? O2 C31 O3 132.4(16) . . ? O2 C31 C30 109.1(17) . 3_655 ? O3 C31 C30 118.4(19) . 3_655 ? _diffrn_measured_fraction_theta_max 0.964 _diffrn_reflns_theta_full 28.24 _diffrn_measured_fraction_theta_full 0.964 _refine_diff_density_max 3.966 _refine_diff_density_min -1.011 _refine_diff_density_rms 0.179 #===END data_sad _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common compound(1b) _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C132 H104 Au8 F9 N8 O22 P8 S4' _chemical_formula_weight 4276.96 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source 'C' 'C' 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'H' 'H' 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'N' 'N' 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'P' 'P' 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' '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' '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' _symmetry_cell_setting Triclinic _symmetry_space_group_name_H-M P1(bar) loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 13.8976(12) _cell_length_b 21.5548(19) _cell_length_c 26.928(2) _cell_angle_alpha 84.383(2) _cell_angle_beta 77.259(2) _cell_angle_gamma 83.480(2) _cell_volume 7794.9(12) _cell_formula_units_Z 2 _cell_measurement_temperature 193(2) _cell_measurement_reflns_used ? _cell_measurement_theta_min ? _cell_measurement_theta_max ? _exptl_crystal_description Block _exptl_crystal_colour Colorless _exptl_crystal_size_max 0.26 _exptl_crystal_size_mid 0.12 _exptl_crystal_size_min 0.10 _exptl_crystal_density_meas na _exptl_crystal_density_diffrn 1.822 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 4050 _exptl_absorpt_coefficient_mu 7.706 _exptl_absorpt_correction_type 'Empirical; SADABS' _exptl_absorpt_correction_T_min 0.521 _exptl_absorpt_correction_T_max 0.928 _exptl_absorpt_process_details ? _exptl_special_details ; ? ; _diffrn_ambient_temperature 193(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'CCD area detector' _diffrn_measurement_method 'phi and omega scans' _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 44514 _diffrn_reflns_av_R_equivalents 0.0301 _diffrn_reflns_av_sigmaI/netI 0.0630 _diffrn_reflns_limit_h_min -18 _diffrn_reflns_limit_h_max 15 _diffrn_reflns_limit_k_min -26 _diffrn_reflns_limit_k_max 27 _diffrn_reflns_limit_l_min -35 _diffrn_reflns_limit_l_max 35 _diffrn_reflns_theta_min 1.71 _diffrn_reflns_theta_max 28.32 _reflns_number_total 31312 _reflns_number_gt 22900 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Bruker SMART' _computing_cell_refinement 'Bruker SMART' _computing_data_reduction 'Bruker SHELXTL' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXH-97 (Sheldrick, 1997)' _computing_molecular_graphics 'Bruker SHELXTL' _computing_publication_material 'Bruker SHELXTL' _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0872P)^2^+5.4862P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment mixed _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 31312 _refine_ls_number_parameters 1720 _refine_ls_number_restraints 7 _refine_ls_R_factor_all 0.0780 _refine_ls_R_factor_gt 0.0556 _refine_ls_wR_factor_ref 0.1545 _refine_ls_wR_factor_gt 0.1472 _refine_ls_goodness_of_fit_ref 1.073 _refine_ls_restrained_S_all 1.074 _refine_ls_shift/su_max 3.688 _refine_ls_shift/su_mean 0.051 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 0.20493(3) 0.264759(19) 0.648186(16) 0.03664(10) Uani 1 1 d . . . Au2 Au 0.30525(3) 0.14094(2) 0.646317(17) 0.04143(11) Uani 1 1 d . . . Au3 Au 0.49189(3) 0.14128(2) 0.700752(16) 0.03858(11) Uani 1 1 d . . . Au4 Au 0.45973(3) 0.122434(19) 0.810550(15) 0.03497(10) Uani 1 1 d . . . Au5 Au 0.58516(3) 0.221226(18) 0.846172(15) 0.03337(10) Uani 1 1 d . . . Au6 Au 0.55240(4) 0.35434(2) 0.856896(17) 0.04363(12) Uani 1 1 d . . . Au7 Au 0.79056(3) 0.37793(2) 0.809011(17) 0.04016(11) Uani 1 1 d . . . Au8 Au 0.91578(3) 0.35776(2) 0.711166(17) 0.04096(11) Uani 1 1 d . . . P1 P 0.2587(2) 0.28879(13) 0.56451(11) 0.0376(6) Uani 1 1 d . . . P2 P 0.3620(2) 0.15650(14) 0.56039(11) 0.0388(6) Uani 1 1 d . . . P3 P 0.5808(2) 0.04870(14) 0.68940(11) 0.0367(6) Uani 1 1 d . . . P4 P 0.5370(2) 0.02368(13) 0.80694(10) 0.0349(6) Uani 1 1 d . . . P5 P 0.5189(2) 0.19856(12) 0.92925(10) 0.0324(6) Uani 1 1 d . . . P6 P 0.5068(2) 0.33909(13) 0.94339(11) 0.0403(7) Uani 1 1 d . . . P7 P 0.7641(2) 0.48199(14) 0.78454(12) 0.0418(7) Uani 1 1 d . . . P8 P 0.8982(2) 0.45736(14) 0.67981(12) 0.0420(7) Uani 1 1 d . . . S1 S 0.2293(2) 0.12124(13) 0.73137(11) 0.0415(6) Uani 1 1 d . . . S2 S 0.3705(2) 0.22056(13) 0.81422(11) 0.0381(6) Uani 1 1 d . . . S3 S 0.5786(2) 0.37014(13) 0.76855(11) 0.0426(7) Uani 1 1 d . . . S4 S 0.8349(2) 0.27465(13) 0.83676(11) 0.0408(6) Uani 1 1 d . . . N1 N 0.1694(6) 0.2474(4) 0.7276(3) 0.0342(19) Uani 1 1 d . . . N2 N 0.1393(6) 0.1874(4) 0.8059(3) 0.0347(19) Uani 1 1 d . . . N3 N 0.4367(6) 0.2340(4) 0.7106(3) 0.0341(19) Uani 1 1 d . . . N4 N 0.3589(6) 0.3217(4) 0.7550(4) 0.042(2) Uani 1 1 d . . . N5 N 0.6447(6) 0.2450(4) 0.7686(3) 0.0330(19) Uani 1 1 d . . . N6 N 0.6712(7) 0.3085(4) 0.6913(4) 0.045(2) Uani 1 1 d . . . N7 N 0.9174(7) 0.2628(4) 0.7366(4) 0.042(2) Uani 1 1 d . . . N8 N 0.9135(6) 0.1725(4) 0.7923(4) 0.038(2) Uani 1 1 d . . . O1 O 0.1301(6) 0.3512(4) 0.7244(3) 0.052(2) Uani 1 1 d . . . O2 O 0.4985(7) 0.2478(4) 0.6252(3) 0.058(2) Uani 1 1 d . . . O3 O 0.7064(6) 0.1440(3) 0.7680(3) 0.0426(18) Uani 1 1 d . . . O4 O 0.9755(6) 0.2531(4) 0.6517(3) 0.054(2) Uani 1 1 d . . . C1 C 0.1764(7) 0.1918(5) 0.7554(4) 0.035(2) Uani 1 1 d . . . C2 C 0.1337(8) 0.3021(5) 0.7506(5) 0.041(3) Uani 1 1 d . . . C3 C 0.1000(7) 0.2980(5) 0.8066(4) 0.038(2) Uani 1 1 d . . . H3 H 0.0773 0.3338 0.8240 0.045 Uiso 1 1 calc R . . C4 C 0.1030(7) 0.2403(5) 0.8323(4) 0.038(3) Uani 1 1 d . . . C5 C 0.0695(9) 0.2287(6) 0.8886(4) 0.051(3) Uani 1 1 d . . . H5A H 0.0787 0.1846 0.8979 0.077 Uiso 1 1 calc R . . H5B H 0.0006 0.2432 0.8986 0.077 Uiso 1 1 calc R . . H5C H 0.1076 0.2507 0.9056 0.077 Uiso 1 1 calc R . . C6 C 0.3727(8) 0.2395(5) 0.5406(4) 0.038(2) Uani 1 1 d . . . H6A H 0.3888 0.2449 0.5036 0.045 Uiso 1 1 calc R . . H6B H 0.4267 0.2530 0.5531 0.045 Uiso 1 1 calc R . . C7 C 0.2958(8) 0.3680(5) 0.5546(4) 0.042(3) Uani 1 1 d . . . C8 C 0.2422(10) 0.4132(6) 0.5865(5) 0.054(3) Uani 1 1 d . . . H8 H 0.1892 0.4017 0.6122 0.064 Uiso 1 1 calc R . . C9 C 0.2655(11) 0.4727(6) 0.5809(5) 0.059(3) Uani 1 1 d . . . H9 H 0.2292 0.5020 0.6026 0.071 Uiso 1 1 calc R . . C10 C 0.3423(10) 0.4899(6) 0.5433(5) 0.057(3) Uani 1 1 d . . . H10 H 0.3571 0.5313 0.5390 0.068 Uiso 1 1 calc R . . C11 C 0.4002(10) 0.4460(6) 0.5106(5) 0.058(3) Uani 1 1 d . . . H11 H 0.4544 0.4578 0.4858 0.069 Uiso 1 1 calc R . . C12 C 0.3750(10) 0.3856(6) 0.5161(4) 0.052(3) Uani 1 1 d . . . H12 H 0.4107 0.3564 0.4942 0.063 Uiso 1 1 calc R . . C13 C 0.1748(8) 0.2852(5) 0.5216(4) 0.041(3) Uani 1 1 d . . . C14 C 0.0895(8) 0.2553(5) 0.5388(4) 0.042(3) Uani 1 1 d . . . H14 H 0.0727 0.2392 0.5725 0.050 Uiso 1 1 calc R . . C15 C 0.0306(10) 0.2498(6) 0.5057(5) 0.058(3) Uani 1 1 d . . . H15 H -0.0264 0.2292 0.5169 0.070 Uiso 1 1 calc R . . C16 C 0.0546(10) 0.2748(6) 0.4553(5) 0.059(3) Uani 1 1 d . . . H16 H 0.0125 0.2716 0.4334 0.071 Uiso 1 1 calc R . . C17 C 0.1390(10) 0.3036(6) 0.4380(4) 0.051(3) Uani 1 1 d . . . H17 H 0.1563 0.3191 0.4040 0.061 Uiso 1 1 calc R . . C18 C 0.1973(9) 0.3095(5) 0.4711(4) 0.048(3) Uani 1 1 d . . . H18 H 0.2540 0.3304 0.4598 0.058 Uiso 1 1 calc R . . C19 C 0.4800(8) 0.1179(6) 0.5322(4) 0.044(3) Uani 1 1 d . . . C20 C 0.5015(9) 0.0545(6) 0.5520(5) 0.052(3) Uani 1 1 d . . . H20 H 0.4577 0.0363 0.5793 0.063 Uiso 1 1 calc R . . C21 C 0.5896(10) 0.0211(7) 0.5293(6) 0.066(4) Uani 1 1 d . . . H21 H 0.6056 -0.0195 0.5421 0.079 Uiso 1 1 calc R . . C22 C 0.6549(9) 0.0483(7) 0.4870(5) 0.063(4) Uani 1 1 d . . . H22 H 0.7124 0.0255 0.4711 0.076 Uiso 1 1 calc R . . C23 C 0.6316(10) 0.1090(7) 0.4697(5) 0.068(4) Uani 1 1 d . . . H23 H 0.6758 0.1277 0.4429 0.082 Uiso 1 1 calc R . . C24 C 0.5468(9) 0.1423(7) 0.4905(5) 0.060(4) Uani 1 1 d . . . H24 H 0.5325 0.1826 0.4766 0.073 Uiso 1 1 calc R . . C25 C 0.2753(8) 0.1332(5) 0.5254(5) 0.044(3) Uani 1 1 d . . . C26 C 0.2819(9) 0.1495(6) 0.4754(5) 0.051(3) Uani 1 1 d . . . H26 H 0.3324 0.1735 0.4582 0.061 Uiso 1 1 calc R . . C27 C 0.2169(10) 0.1321(7) 0.4489(6) 0.068(4) Uani 1 1 d . . . H27 H 0.2195 0.1458 0.4148 0.081 Uiso 1 1 calc R . . C28 C 0.1463(13) 0.0929(9) 0.4757(8) 0.086(5) Uani 1 1 d . . . H28 H 0.1038 0.0787 0.4580 0.104 Uiso 1 1 calc R . . C29 C 0.1362(12) 0.0746(8) 0.5246(8) 0.092(6) Uani 1 1 d . . . H29 H 0.0872 0.0490 0.5406 0.111 Uiso 1 1 calc R . . C30 C 0.2016(9) 0.0948(6) 0.5526(6) 0.065(4) Uani 1 1 d . . . H30 H 0.1960 0.0833 0.5872 0.078 Uiso 1 1 calc R . . C31 C 0.3923(7) 0.2594(5) 0.7540(4) 0.037(3) Uani 1 1 d . . . C32 C 0.3687(9) 0.3597(6) 0.7099(5) 0.048(3) Uani 1 1 d . . . C33 C 0.4140(9) 0.3356(6) 0.6658(5) 0.051(3) Uani 1 1 d . . . H33 H 0.4205 0.3613 0.6356 0.061 Uiso 1 1 calc R . . C34 C 0.4523(9) 0.2721(6) 0.6640(5) 0.046(3) Uani 1 1 d . . . C35 C 0.3267(10) 0.4283(5) 0.7157(6) 0.061(4) Uani 1 1 d . . . H35A H 0.2981 0.4340 0.7510 0.091 Uiso 1 1 calc R . . H35B H 0.2766 0.4387 0.6960 0.091 Uiso 1 1 calc R . . H35C H 0.3790 0.4551 0.7039 0.091 Uiso 1 1 calc R . . C36 C 0.6263(8) 0.0178(5) 0.7467(4) 0.039(2) Uani 1 1 d . . . H36A H 0.6825 0.0399 0.7482 0.047 Uiso 1 1 calc R . . H36B H 0.6501 -0.0259 0.7431 0.047 Uiso 1 1 calc R . . C37 C 0.6910(8) 0.0597(5) 0.6413(5) 0.046(3) Uani 1 1 d . . . C38 C 0.6873(9) 0.1065(6) 0.6023(4) 0.047(3) Uani 1 1 d . . . H38 H 0.6275 0.1302 0.6012 0.056 Uiso 1 1 calc R . . C39 C 0.7706(10) 0.1189(7) 0.5649(5) 0.059(3) Uani 1 1 d . . . H39 H 0.7672 0.1500 0.5387 0.071 Uiso 1 1 calc R . . C40 C 0.8583(12) 0.0836(8) 0.5681(5) 0.076(5) Uani 1 1 d . . . H40 H 0.9156 0.0935 0.5447 0.092 Uiso 1 1 calc R . . C41 C 0.8652(11) 0.0354(8) 0.6035(7) 0.088(6) Uani 1 1 d . . . H41 H 0.9247 0.0106 0.6029 0.106 Uiso 1 1 calc R . . C42 C 0.7799(10) 0.0233(7) 0.6415(5) 0.062(4) Uani 1 1 d . . . H42 H 0.7834 -0.0091 0.6667 0.074 Uiso 1 1 calc R . . C43 C 0.5183(8) -0.0155(6) 0.6748(4) 0.046(3) Uani 1 1 d . . . C44 C 0.4181(9) -0.0125(6) 0.6875(5) 0.054(3) Uani 1 1 d . . . H44 H 0.3825 0.0223 0.7029 0.065 Uiso 1 1 calc R . . C45 C 0.3671(12) -0.0610(9) 0.6779(6) 0.078(5) Uani 1 1 d . . . H45 H 0.2983 -0.0585 0.6862 0.094 Uiso 1 1 calc R . . C46 C 0.4196(15) -0.1108(8) 0.6565(6) 0.082(5) Uani 1 1 d . . . H46 H 0.3868 -0.1437 0.6504 0.098 Uiso 1 1 calc R . . C47 C 0.5223(15) -0.1145(7) 0.6430(6) 0.088(6) Uani 1 1 d . . . H47 H 0.5583 -0.1494 0.6280 0.106 Uiso 1 1 calc R . . C48 C 0.5683(12) -0.0672(7) 0.6521(5) 0.069(4) Uani 1 1 d . . . H48 H 0.6370 -0.0693 0.6425 0.083 Uiso 1 1 calc R . . C49 C 0.6131(7) -0.0036(5) 0.8525(4) 0.036(2) Uani 1 1 d . . . C50 C 0.6824(8) 0.0365(5) 0.8598(4) 0.039(2) Uani 1 1 d . . . H50 H 0.6847 0.0759 0.8422 0.047 Uiso 1 1 calc R . . C51 C 0.7463(8) 0.0187(6) 0.8924(4) 0.044(3) Uani 1 1 d . . . H51 H 0.7920 0.0451 0.8964 0.053 Uiso 1 1 calc R . . C52 C 0.7406(9) -0.0407(6) 0.9194(5) 0.049(3) Uani 1 1 d . . . H52 H 0.7820 -0.0532 0.9421 0.059 Uiso 1 1 calc R . . C53 C 0.6742(8) -0.0802(6) 0.9126(5) 0.048(3) Uani 1 1 d . . . H53 H 0.6725 -0.1194 0.9304 0.057 Uiso 1 1 calc R . . C54 C 0.6079(8) -0.0624(5) 0.8791(4) 0.043(3) Uani 1 1 d . . . H54 H 0.5627 -0.0892 0.8750 0.051 Uiso 1 1 calc R . . C55 C 0.4535(8) -0.0342(5) 0.8089(4) 0.038(2) Uani 1 1 d . . . C56 C 0.3496(9) -0.0184(6) 0.8253(4) 0.049(3) Uani 1 1 d . . . H56 H 0.3262 0.0220 0.8344 0.059 Uiso 1 1 calc R . . C57 C 0.2841(10) -0.0616(7) 0.8278(5) 0.059(3) Uani 1 1 d . . . H57 H 0.2166 -0.0509 0.8391 0.071 Uiso 1 1 calc R . . C58 C 0.3189(10) -0.1224(7) 0.8133(5) 0.063(4) Uani 1 1 d . . . H58 H 0.2745 -0.1522 0.8153 0.075 Uiso 1 1 calc R . . C59 C 0.4184(10) -0.1377(6) 0.7961(5) 0.055(3) Uani 1 1 d . . . H59 H 0.4412 -0.1776 0.7857 0.065 Uiso 1 1 calc R . . C60 C 0.4845(9) -0.0942(5) 0.7942(4) 0.046(3) Uani 1 1 d . . . H60 H 0.5519 -0.1054 0.7827 0.055 Uiso 1 1 calc R . . C61 C 0.6348(8) 0.3012(5) 0.7423(4) 0.036(2) Uani 1 1 d . . . C62 C 0.7197(8) 0.2616(6) 0.6645(4) 0.043(3) Uani 1 1 d . . . C63 C 0.7333(8) 0.2049(6) 0.6889(4) 0.045(3) Uani 1 1 d . . . H63 H 0.7667 0.1717 0.6705 0.054 Uiso 1 1 calc R . . C64 C 0.6967(8) 0.1945(5) 0.7437(4) 0.037(2) Uani 1 1 d . . . C65 C 0.7588(10) 0.2753(6) 0.6075(5) 0.059(3) Uani 1 1 d . . . H65A H 0.7410 0.3185 0.5980 0.089 Uiso 1 1 calc R . . H65B H 0.7304 0.2491 0.5888 0.089 Uiso 1 1 calc R . . H65C H 0.8296 0.2670 0.5997 0.089 Uiso 1 1 calc R . . C66 C 0.4458(8) 0.2659(5) 0.9583(4) 0.043(3) Uani 1 1 d . . . H66A H 0.4307 0.2570 0.9951 0.052 Uiso 1 1 calc R . . H66B H 0.3835 0.2722 0.9470 0.052 Uiso 1 1 calc R . . C67 C 0.6060(7) 0.1713(5) 0.9692(4) 0.032(2) Uani 1 1 d . . . C68 C 0.5709(8) 0.1549(5) 1.0218(4) 0.043(3) Uani 1 1 d . . . H68 H 0.5032 0.1573 1.0356 0.051 Uiso 1 1 calc R . . C69 C 0.6377(9) 0.1355(5) 1.0524(4) 0.044(3) Uani 1 1 d . . . H69 H 0.6146 0.1252 1.0871 0.053 Uiso 1 1 calc R . . C70 C 0.7358(10) 0.1312(6) 1.0330(5) 0.053(3) Uani 1 1 d . . . H70 H 0.7794 0.1171 1.0543 0.063 Uiso 1 1 calc R . . C71 C 0.7742(9) 0.1476(6) 0.9807(5) 0.056(3) Uani 1 1 d . . . H71 H 0.8421 0.1448 0.9673 0.067 Uiso 1 1 calc R . . C72 C 0.7067(8) 0.1679(5) 0.9504(4) 0.042(3) Uani 1 1 d . . . H72 H 0.7303 0.1797 0.9161 0.051 Uiso 1 1 calc R . . C73 C 0.4313(8) 0.1396(5) 0.9404(4) 0.034(2) Uani 1 1 d . . . C74 C 0.4642(8) 0.0773(5) 0.9482(4) 0.038(2) Uani 1 1 d . . . H74 H 0.5295 0.0664 0.9512 0.046 Uiso 1 1 calc R . . C75 C 0.4028(8) 0.0313(5) 0.9514(4) 0.042(3) Uani 1 1 d . . . H75 H 0.4278 -0.0103 0.9551 0.050 Uiso 1 1 calc R . . C76 C 0.3048(8) 0.0452(5) 0.9495(4) 0.045(3) Uani 1 1 d . . . H76 H 0.2626 0.0138 0.9529 0.054 Uiso 1 1 calc R . . C77 C 0.2716(9) 0.1067(6) 0.9424(5) 0.056(3) Uani 1 1 d . . . H77 H 0.2059 0.1169 0.9400 0.067 Uiso 1 1 calc R . . C78 C 0.3326(8) 0.1547(5) 0.9387(5) 0.045(3) Uani 1 1 d . . . H78 H 0.3073 0.1964 0.9350 0.054 Uiso 1 1 calc R . . C79 C 0.4166(9) 0.3970(5) 0.9740(5) 0.048(3) Uani 1 1 d . . . C80 C 0.3377(10) 0.3834(6) 1.0133(5) 0.060(4) Uani 1 1 d . . . H80 H 0.3295 0.3419 1.0249 0.073 Uiso 1 1 calc R . . C81 C 0.2716(10) 0.4298(7) 1.0355(5) 0.062(4) Uani 1 1 d . . . H81 H 0.2194 0.4191 1.0620 0.075 Uiso 1 1 calc R . . C82 C 0.2803(12) 0.4911(7) 1.0198(6) 0.069(4) Uani 1 1 d . . . H82 H 0.2334 0.5222 1.0342 0.083 Uiso 1 1 calc R . . C83 C 0.3577(13) 0.5056(7) 0.9832(7) 0.079(5) Uani 1 1 d . . . H83 H 0.3680 0.5473 0.9735 0.095 Uiso 1 1 calc R . . C84 C 0.4236(12) 0.4579(7) 0.9592(6) 0.075(4) Uani 1 1 d . . . H84 H 0.4742 0.4689 0.9320 0.090 Uiso 1 1 calc R . . C85 C 0.6080(9) 0.3300(5) 0.9758(5) 0.046(3) Uani 1 1 d . . . C86 C 0.5957(9) 0.3085(5) 1.0282(5) 0.049(3) Uani 1 1 d . . . H86 H 0.5330 0.3005 1.0469 0.059 Uiso 1 1 calc R . . C87 C 0.6739(11) 0.2995(6) 1.0511(6) 0.064(4) Uani 1 1 d . . . H87 H 0.6652 0.2832 1.0849 0.077 Uiso 1 1 calc R . . C88 C 0.7684(12) 0.3146(7) 1.0244(7) 0.074(4) Uani 1 1 d . . . H88 H 0.8215 0.3092 1.0407 0.089 Uiso 1 1 calc R . . C89 C 0.7818(12) 0.3375(7) 0.9740(8) 0.081(5) Uani 1 1 d . . . H89 H 0.8443 0.3478 0.9566 0.097 Uiso 1 1 calc R . . C90 C 0.7025(10) 0.3458(6) 0.9481(6) 0.059(3) Uani 1 1 d . . . H90 H 0.7119 0.3611 0.9140 0.070 Uiso 1 1 calc R . . C91 C 0.8942(8) 0.2345(5) 0.7833(5) 0.044(3) Uani 1 1 d . . . C92 C 0.9489(8) 0.1358(6) 0.7534(4) 0.044(3) Uani 1 1 d . . . C93 C 0.9679(8) 0.1615(6) 0.7056(5) 0.046(3) Uani 1 1 d . . . H93 H 0.9896 0.1357 0.6788 0.055 Uiso 1 1 calc R . . C94 C 0.9562(8) 0.2260(5) 0.6949(5) 0.041(3) Uani 1 1 d . . . C95 C 0.9585(11) 0.0656(6) 0.7687(5) 0.065(4) Uani 1 1 d . . . H95A H 0.9412 0.0588 0.8052 0.098 Uiso 1 1 calc R . . H95B H 1.0256 0.0485 0.7566 0.098 Uiso 1 1 calc R . . H95C H 0.9147 0.0453 0.7539 0.098 Uiso 1 1 calc R . . C96 C 0.7858(8) 0.4945(5) 0.7147(4) 0.042(3) Uani 1 1 d . . . H96A H 0.7309 0.4800 0.7037 0.051 Uiso 1 1 calc R . . H96B H 0.7849 0.5392 0.7056 0.051 Uiso 1 1 calc R . . C97 C 0.6438(9) 0.5214(5) 0.8081(5) 0.047(3) Uani 1 1 d . . . C98 C 0.6261(11) 0.5470(7) 0.8562(5) 0.064(4) Uani 1 1 d . . . H98 H 0.6756 0.5423 0.8749 0.077 Uiso 1 1 calc R . . C99 C 0.5359(13) 0.5786(7) 0.8753(6) 0.075(4) Uani 1 1 d . . . H99 H 0.5234 0.5932 0.9077 0.090 Uiso 1 1 calc R . . C100 C 0.4651(11) 0.5885(6) 0.8472(6) 0.072(4) Uani 1 1 d . . . H100 H 0.4057 0.6118 0.8598 0.087 Uiso 1 1 calc R . . C101 C 0.4793(11) 0.5653(7) 0.8013(7) 0.073(4) Uani 1 1 d . . . H101 H 0.4303 0.5721 0.7822 0.087 Uiso 1 1 calc R . . C102 C 0.5679(10) 0.5312(6) 0.7831(5) 0.058(3) Uani 1 1 d . . . H102 H 0.5762 0.5138 0.7519 0.069 Uiso 1 1 calc R . . C103 C 0.8487(9) 0.5272(6) 0.8058(5) 0.055(3) Uani 1 1 d . . . C104 C 0.9030(9) 0.5001(7) 0.8389(5) 0.061(4) Uani 1 1 d . . . H104 H 0.8994 0.4578 0.8493 0.074 Uiso 1 1 calc R . . C105 C 0.9665(12) 0.5349(9) 0.8583(7) 0.092(5) Uani 1 1 d . . . H105 H 1.0043 0.5168 0.8814 0.110 Uiso 1 1 calc R . . C106 C 0.9677(13) 0.6008(10) 0.8395(8) 0.102(7) Uani 1 1 d . . . H106 H 1.0073 0.6263 0.8505 0.122 Uiso 1 1 calc R . . C107 C 0.9109(14) 0.6246(9) 0.8058(8) 0.102(6) Uani 1 1 d . . . H107 H 0.9123 0.6668 0.7947 0.123 Uiso 1 1 calc R . . C108 C 0.8535(11) 0.5912(6) 0.7877(6) 0.069(4) Uani 1 1 d . . . H108 H 0.8173 0.6092 0.7639 0.083 Uiso 1 1 calc R . . C109 C 0.8900(9) 0.4607(6) 0.6140(5) 0.051(3) Uani 1 1 d . . . C110 C 0.8360(9) 0.5112(5) 0.5906(5) 0.049(3) Uani 1 1 d . . . H110 H 0.8004 0.5432 0.6097 0.059 Uiso 1 1 calc R . . C111 C 0.8373(10) 0.5120(7) 0.5394(5) 0.063(4) Uani 1 1 d . . . H111 H 0.8031 0.5455 0.5241 0.075 Uiso 1 1 calc R . . C112 C 0.8879(11) 0.4645(6) 0.5094(5) 0.060(4) Uani 1 1 d . . . H112 H 0.8868 0.4647 0.4750 0.072 Uiso 1 1 calc R . . C113 C 0.9407(10) 0.4162(6) 0.5344(5) 0.058(3) Uani 1 1 d . . . H113 H 0.9766 0.3843 0.5153 0.069 Uiso 1 1 calc R . . C114 C 0.9418(10) 0.4139(5) 0.5849(5) 0.050(3) Uani 1 1 d . . . H114 H 0.9775 0.3808 0.5997 0.060 Uiso 1 1 calc R . . C115 C 0.9908(9) 0.5083(6) 0.6810(5) 0.053(3) Uani 1 1 d . . . C116 C 0.9987(11) 0.5637(7) 0.6495(6) 0.073(4) Uani 1 1 d . . . H116 H 0.9563 0.5725 0.6268 0.087 Uiso 1 1 calc R . . C117 C 1.0627(12) 0.6044(7) 0.6499(7) 0.082(5) Uani 1 1 d . . . H117 H 1.0691 0.6390 0.6262 0.099 Uiso 1 1 calc R . . C118 C 1.1233(11) 0.5938(7) 0.6885(7) 0.081(5) Uani 1 1 d . . . H118 H 1.1635 0.6240 0.6923 0.097 Uiso 1 1 calc R . . C119 C 1.1204(10) 0.5392(7) 0.7188(6) 0.072(4) Uani 1 1 d . . . H119 H 1.1616 0.5307 0.7421 0.086 Uiso 1 1 calc R . . C120 C 1.0540(10) 0.4955(6) 0.7146(5) 0.061(4) Uani 1 1 d . . . H120 H 1.0531 0.4578 0.7346 0.073 Uiso 1 1 calc R . . C121 C 1.0130(10) 0.0105(10) 0.9180(7) 0.093(7) Uani 1 1 d . . . C122 C 1.0237(10) 0.0711(6) 0.8835(4) 0.047(3) Uani 1 1 d . . . C123 C 0.0811(17) 0.3843(15) 0.9639(13) 0.151(12) Uani 1 1 d . . . C124 C 0.1555(15) 0.3273(11) 0.9715(10) 0.129(10) Uani 1 1 d D . . C125 C 0.7143(18) 0.3029(16) 0.4567(9) 0.137(12) Uani 1 1 d D . . C126 C 0.7397(13) 0.2640(10) 0.4131(9) 0.130(9) Uani 1 1 d D . . F1 F 0.9325(6) 0.0078(4) 0.9531(3) 0.075(2) Uani 1 1 d . . . F2 F 1.0005(9) -0.0373(5) 0.8852(5) 0.119(4) Uani 1 1 d . . . F3 F 1.0903(6) -0.0160(5) 0.9340(4) 0.096(3) Uani 1 1 d . . . F4 F 0.0378(12) 0.3822(7) 0.9272(8) 0.196(8) Uani 1 1 d . . . F5 F 0.1113(13) 0.4389(7) 0.9589(11) 0.266(14) Uani 1 1 d . . . F6 F 0.0069(16) 0.3899(13) 1.0075(10) 0.308(15) Uani 1 1 d . . . F7 F 0.772(2) 0.290(3) 0.4841(10) 0.43(3) Uani 1 1 d . . . F8 F 0.6272(13) 0.3064(16) 0.4828(9) 0.315(18) Uani 1 1 d D . . F9 F 0.732(3) 0.3557(10) 0.4472(10) 0.32(2) Uani 1 1 d . . . O5 O 0.9450(6) 0.1043(4) 0.8817(3) 0.049(2) Uani 1 1 d . . . O6 O 1.1114(6) 0.0770(4) 0.8616(3) 0.055(2) Uani 1 1 d . . . O7 O 0.139(2) 0.2927(11) 1.0152(9) 0.245(14) Uani 1 1 d . . . O8 O 0.2238(9) 0.3214(5) 0.9344(5) 0.088(3) Uani 1 1 d D . . O9 O 0.6769(12) 0.2478(10) 0.3943(6) 0.160(7) Uani 1 1 d D . . O10 O 0.8265(13) 0.2455(14) 0.3991(12) 0.296(18) Uani 1 1 d D . . O1S O 0.6249(8) 0.4199(5) 0.6353(4) 0.077(3) Uani 1 1 d . . . O2S O 0.7637(15) -0.1166(7) 0.7413(8) 0.174(8) Uani 1 1 d . . . O3S O 0.273(2) 0.3429(9) 0.3099(5) 0.184(10) Uani 1 1 d . . . O4S O 0.2782(9) 0.3794(5) 0.8434(4) 0.089(3) Uani 1 1 d . . . O5S O 0.5510(17) 0.5457(8) 0.6490(6) 0.192(9) Uani 1 1 d D . . O6S O 0.385(2) 0.2906(11) 0.2584(11) 0.260(14) Uani 1 1 d D . . O7S O 0.8961(10) 0.0550(15) 0.3468(7) 0.287(18) Uani 1 1 d . . . O8S O 0.350(2) 0.2418(7) 1.1010(14) 0.44(3) Uani 1 1 d . . . O9S O 0.4610(8) 0.2722(6) 0.4166(4) 0.093(4) Uani 1 1 d . . . O10S O -0.004(2) 0.210(2) 1.0523(16) 0.55(4) Uani 1 1 d . . . O11S O -0.0793(10) 0.1066(7) 0.4150(7) 0.138(5) Uani 1 1 d . . . O12S O 0.131(4) 0.2298(15) 0.3061(15) 0.47(3) Uani 1 1 d . . . C1S C 0.6136(14) 0.4159(9) 0.5841(6) 0.097(6) Uani 1 1 d . . . C2S C 0.8400(19) -0.0998(13) 0.7674(12) 0.153(10) Uani 1 1 d . . . C3S C 0.357(2) 0.3474(12) 0.3401(13) 0.21(2) Uani 1 1 d . . . C4S C 0.3008(14) 0.4404(7) 0.8514(7) 0.090(5) Uani 1 1 d . . . C5S C 0.4460(18) 0.5634(15) 0.6390(12) 0.200(17) Uani 1 1 d D . . C6S C 0.377(3) 0.2389(13) 0.2956(12) 0.27(3) Uani 1 1 d 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 0.0353(2) 0.0347(2) 0.0353(2) 0.00605(17) -0.00395(17) 0.00161(17) Au2 0.0422(2) 0.0346(2) 0.0395(2) 0.00431(18) 0.00157(19) 0.00385(18) Au3 0.0380(2) 0.0392(2) 0.0368(2) -0.00102(18) -0.01015(18) 0.00664(18) Au4 0.0331(2) 0.0338(2) 0.0354(2) 0.00130(17) -0.00579(17) 0.00165(17) Au5 0.0383(2) 0.0278(2) 0.0322(2) 0.00605(16) -0.00631(17) -0.00507(16) Au6 0.0616(3) 0.0281(2) 0.0392(2) 0.00488(18) -0.0084(2) -0.0069(2) Au7 0.0404(2) 0.0357(2) 0.0409(2) 0.00590(18) -0.00672(19) -0.00014(18) Au8 0.0389(2) 0.0355(2) 0.0430(2) 0.00964(18) -0.00392(19) -0.00067(18) P1 0.0391(15) 0.0346(15) 0.0361(15) 0.0049(12) -0.0071(12) 0.0013(12) P2 0.0350(15) 0.0355(15) 0.0401(16) 0.0006(12) -0.0007(12) 0.0040(12) P3 0.0348(15) 0.0390(16) 0.0355(15) -0.0027(12) -0.0090(12) 0.0036(12) P4 0.0351(14) 0.0340(15) 0.0334(14) 0.0002(11) -0.0060(12) 0.0007(12) P5 0.0345(14) 0.0249(13) 0.0353(14) 0.0039(11) -0.0059(12) -0.0013(11) P6 0.0521(18) 0.0248(14) 0.0414(16) 0.0000(12) -0.0063(14) -0.0024(12) P7 0.0417(16) 0.0356(16) 0.0452(17) 0.0061(13) -0.0086(13) -0.0007(13) P8 0.0425(16) 0.0355(16) 0.0440(17) 0.0101(13) -0.0075(13) -0.0012(13) S1 0.0397(15) 0.0312(14) 0.0455(16) 0.0059(12) 0.0013(12) 0.0040(12) S2 0.0332(14) 0.0367(15) 0.0430(15) -0.0023(12) -0.0072(12) 0.0002(11) S3 0.0505(17) 0.0322(14) 0.0434(16) 0.0065(12) -0.0108(13) -0.0028(12) S4 0.0376(14) 0.0390(15) 0.0420(15) 0.0098(12) -0.0069(12) -0.0013(12) N1 0.024(4) 0.033(5) 0.042(5) 0.004(4) -0.003(4) 0.000(4) N2 0.031(4) 0.040(5) 0.030(5) -0.002(4) 0.000(4) -0.004(4) N3 0.031(4) 0.035(5) 0.034(5) 0.005(4) -0.002(4) -0.006(4) N4 0.029(5) 0.032(5) 0.067(6) 0.004(4) -0.017(4) 0.000(4) N5 0.030(4) 0.031(5) 0.036(5) 0.012(4) -0.009(4) -0.002(4) N6 0.054(6) 0.036(5) 0.040(5) 0.014(4) -0.010(5) -0.005(5) N7 0.047(6) 0.034(5) 0.044(5) 0.003(4) -0.011(4) -0.002(4) N8 0.034(5) 0.025(5) 0.057(6) 0.003(4) -0.014(4) -0.009(4) O1 0.053(5) 0.040(5) 0.058(5) 0.006(4) -0.011(4) 0.000(4) O2 0.061(6) 0.066(6) 0.038(5) 0.013(4) -0.005(4) 0.003(5) O3 0.056(5) 0.033(4) 0.034(4) 0.002(3) -0.003(4) -0.001(4) O4 0.061(5) 0.047(5) 0.046(5) 0.008(4) 0.000(4) -0.004(4) C1 0.028(5) 0.035(6) 0.038(6) 0.013(5) -0.008(4) -0.001(4) C2 0.026(5) 0.033(6) 0.062(8) -0.001(5) -0.009(5) 0.003(4) C3 0.032(6) 0.033(6) 0.047(6) -0.010(5) -0.004(5) 0.000(4) C4 0.023(5) 0.055(7) 0.040(6) -0.001(5) -0.009(4) -0.014(5) C5 0.060(8) 0.061(8) 0.036(6) 0.007(6) -0.019(6) -0.013(6) C6 0.034(6) 0.037(6) 0.035(6) 0.010(5) -0.002(5) 0.003(5) C7 0.040(6) 0.042(7) 0.044(6) 0.002(5) -0.014(5) -0.005(5) C8 0.060(8) 0.050(8) 0.052(7) 0.014(6) -0.019(6) -0.008(6) C9 0.082(10) 0.038(7) 0.057(8) 0.000(6) -0.016(7) -0.007(7) C10 0.067(9) 0.033(7) 0.074(9) 0.009(6) -0.023(8) -0.018(6) C11 0.053(8) 0.056(8) 0.063(9) 0.008(7) -0.009(7) -0.017(7) C12 0.067(8) 0.050(8) 0.038(6) 0.009(6) -0.011(6) -0.010(6) C13 0.048(7) 0.037(6) 0.034(6) -0.001(5) -0.008(5) 0.011(5) C14 0.036(6) 0.056(7) 0.026(5) 0.004(5) 0.004(5) 0.002(5) C15 0.052(8) 0.053(8) 0.068(9) -0.002(7) -0.011(7) -0.002(6) C16 0.060(8) 0.060(9) 0.061(8) -0.007(7) -0.029(7) 0.013(7) C17 0.062(8) 0.051(8) 0.034(6) 0.015(5) -0.009(6) -0.001(6) C18 0.055(7) 0.043(7) 0.046(7) 0.004(5) -0.014(6) -0.003(6) C19 0.032(6) 0.055(7) 0.047(7) -0.006(6) -0.013(5) 0.006(5) C20 0.055(8) 0.054(8) 0.056(7) -0.013(6) -0.036(6) 0.015(6) C21 0.057(9) 0.066(9) 0.084(11) -0.021(8) -0.041(8) 0.023(7) C22 0.036(7) 0.095(12) 0.061(9) -0.024(8) -0.020(6) 0.017(7) C23 0.046(8) 0.086(11) 0.060(9) 0.003(8) 0.002(7) 0.015(7) C24 0.046(7) 0.072(9) 0.050(8) 0.023(7) 0.000(6) 0.009(6) C25 0.035(6) 0.034(6) 0.061(8) -0.005(5) -0.006(6) 0.001(5) C26 0.039(7) 0.054(8) 0.056(8) -0.017(6) -0.005(6) 0.006(6) C27 0.040(7) 0.081(11) 0.084(11) -0.039(9) -0.019(7) 0.021(7) C28 0.065(11) 0.087(13) 0.116(15) -0.035(12) -0.037(11) 0.017(9) C29 0.067(11) 0.067(11) 0.147(18) 0.015(12) -0.029(12) -0.026(9) C30 0.046(8) 0.062(9) 0.085(10) 0.008(8) -0.016(7) -0.010(7) C31 0.028(5) 0.029(5) 0.058(7) 0.009(5) -0.021(5) -0.007(4) C32 0.041(7) 0.042(7) 0.064(8) 0.005(6) -0.024(6) 0.003(5) C33 0.045(7) 0.045(7) 0.066(8) 0.005(6) -0.023(6) -0.001(6) C34 0.048(7) 0.048(7) 0.047(7) 0.002(6) -0.022(6) -0.005(6) C35 0.068(9) 0.026(6) 0.085(10) 0.003(6) -0.016(8) 0.005(6) C36 0.031(5) 0.038(6) 0.042(6) 0.004(5) -0.006(5) 0.008(5) C37 0.040(6) 0.040(7) 0.052(7) 0.001(5) 0.000(5) 0.001(5) C38 0.056(7) 0.050(7) 0.036(6) -0.007(5) -0.012(6) -0.002(6) C39 0.058(8) 0.070(9) 0.047(7) 0.003(7) -0.009(6) -0.012(7) C40 0.073(10) 0.088(12) 0.052(9) -0.001(8) 0.023(8) -0.010(9) C41 0.058(9) 0.087(12) 0.093(12) 0.019(10) 0.014(9) 0.027(8) C42 0.058(8) 0.072(9) 0.044(7) 0.016(7) -0.002(6) 0.006(7) C43 0.037(6) 0.055(8) 0.045(7) 0.002(6) -0.011(5) 0.003(5) C44 0.053(8) 0.056(8) 0.062(8) 0.001(6) -0.029(7) -0.018(6) C45 0.070(10) 0.103(13) 0.063(10) 0.027(9) -0.020(8) -0.028(10) C46 0.121(15) 0.071(11) 0.057(9) -0.022(8) -0.005(10) -0.035(11) C47 0.121(16) 0.061(10) 0.080(11) -0.033(9) 0.009(11) -0.029(10) C48 0.080(10) 0.068(10) 0.057(9) -0.018(7) 0.006(8) -0.026(8) C49 0.031(5) 0.027(5) 0.046(6) 0.006(5) -0.009(5) 0.000(4) C50 0.044(6) 0.029(6) 0.043(6) 0.007(5) -0.010(5) -0.002(5) C51 0.041(6) 0.056(7) 0.036(6) 0.002(5) -0.010(5) -0.011(5) C52 0.043(7) 0.049(7) 0.055(7) 0.012(6) -0.018(6) -0.002(5) C53 0.044(7) 0.042(7) 0.059(8) 0.011(6) -0.019(6) -0.008(5) C54 0.040(6) 0.039(6) 0.045(7) 0.006(5) -0.007(5) -0.003(5) C55 0.049(7) 0.031(6) 0.034(6) 0.002(4) -0.015(5) -0.001(5) C56 0.044(7) 0.055(8) 0.046(7) -0.004(6) -0.009(6) 0.004(6) C57 0.043(7) 0.078(10) 0.053(8) -0.003(7) -0.006(6) -0.007(7) C58 0.057(8) 0.078(10) 0.054(8) -0.003(7) -0.008(7) -0.021(8) C59 0.063(8) 0.037(7) 0.062(8) -0.006(6) -0.012(7) -0.002(6) C60 0.043(6) 0.043(7) 0.051(7) 0.000(5) -0.010(6) -0.005(5) C61 0.037(6) 0.039(6) 0.036(6) 0.005(5) -0.015(5) -0.009(5) C62 0.040(6) 0.052(7) 0.035(6) 0.006(5) -0.008(5) -0.010(5) C63 0.043(7) 0.053(7) 0.042(7) -0.013(6) -0.007(5) -0.009(6) C64 0.041(6) 0.035(6) 0.037(6) 0.006(5) -0.013(5) -0.012(5) C65 0.071(9) 0.055(8) 0.046(7) 0.003(6) -0.003(7) -0.005(7) C66 0.038(6) 0.046(7) 0.042(6) -0.001(5) -0.011(5) 0.011(5) C67 0.036(5) 0.028(5) 0.029(5) 0.003(4) -0.003(4) -0.001(4) C68 0.040(6) 0.042(7) 0.043(6) 0.004(5) -0.001(5) -0.009(5) C69 0.054(7) 0.039(6) 0.039(6) 0.010(5) -0.010(6) -0.017(5) C70 0.055(8) 0.048(7) 0.054(8) 0.006(6) -0.023(6) 0.012(6) C71 0.044(7) 0.050(8) 0.067(9) 0.003(7) -0.010(6) 0.011(6) C72 0.043(6) 0.050(7) 0.030(6) 0.003(5) -0.001(5) -0.002(5) C73 0.042(6) 0.026(5) 0.032(5) 0.005(4) -0.007(5) -0.007(4) C74 0.034(6) 0.034(6) 0.043(6) 0.002(5) -0.003(5) -0.001(5) C75 0.050(7) 0.029(6) 0.050(7) -0.002(5) -0.011(5) -0.016(5) C76 0.043(7) 0.043(7) 0.050(7) 0.008(5) -0.012(5) -0.016(5) C77 0.039(7) 0.054(8) 0.078(9) 0.012(7) -0.022(6) -0.011(6) C78 0.032(6) 0.041(6) 0.064(8) 0.005(6) -0.017(5) -0.005(5) C79 0.059(8) 0.032(6) 0.053(7) -0.002(5) -0.018(6) 0.001(5) C80 0.070(9) 0.032(7) 0.068(9) -0.007(6) 0.007(7) 0.006(6) C81 0.062(9) 0.059(9) 0.064(9) -0.009(7) -0.016(7) 0.010(7) C82 0.081(11) 0.045(8) 0.076(10) -0.013(7) -0.014(9) 0.016(7) C83 0.090(12) 0.040(8) 0.099(13) -0.005(8) -0.008(10) 0.011(8) C84 0.089(11) 0.060(10) 0.069(10) 0.004(8) -0.012(9) 0.004(8) C85 0.059(8) 0.026(6) 0.056(7) -0.010(5) -0.015(6) -0.001(5) C86 0.053(7) 0.036(6) 0.053(7) 0.001(5) 0.002(6) -0.006(5) C87 0.076(10) 0.052(8) 0.071(9) -0.007(7) -0.029(8) -0.003(7) C88 0.070(10) 0.057(9) 0.103(13) -0.022(9) -0.034(10) 0.001(8) C89 0.056(9) 0.055(10) 0.130(16) -0.026(10) -0.014(10) 0.005(7) C90 0.062(9) 0.038(7) 0.078(10) -0.012(7) -0.016(8) 0.000(6) C91 0.030(6) 0.043(7) 0.055(7) 0.011(6) -0.007(5) -0.003(5) C92 0.032(6) 0.050(7) 0.045(7) 0.003(6) -0.004(5) 0.002(5) C93 0.035(6) 0.053(7) 0.046(7) -0.001(6) 0.000(5) -0.004(5) C94 0.035(6) 0.030(6) 0.058(7) -0.003(5) -0.010(5) -0.005(5) C95 0.087(10) 0.039(7) 0.066(9) -0.005(6) -0.010(8) 0.005(7) C96 0.041(6) 0.035(6) 0.049(7) 0.009(5) -0.011(5) -0.004(5) C97 0.045(7) 0.032(6) 0.059(8) 0.010(5) -0.005(6) -0.011(5) C98 0.061(9) 0.081(10) 0.042(7) -0.008(7) -0.001(6) 0.012(8) C99 0.089(12) 0.070(10) 0.064(10) -0.013(8) -0.012(9) 0.002(9) C100 0.066(10) 0.043(8) 0.089(12) -0.005(8) 0.017(9) 0.012(7) C101 0.055(9) 0.058(9) 0.099(12) -0.008(9) -0.010(8) 0.014(7) C102 0.064(9) 0.046(8) 0.064(8) -0.009(6) -0.016(7) 0.003(6) C103 0.045(7) 0.056(8) 0.058(8) -0.001(6) -0.001(6) -0.007(6) C104 0.051(8) 0.071(9) 0.067(9) 0.006(7) -0.027(7) -0.006(7) C105 0.069(11) 0.100(14) 0.109(14) -0.006(12) -0.017(10) -0.024(10) C106 0.071(12) 0.098(15) 0.146(19) -0.040(14) -0.018(12) -0.036(11) C107 0.089(14) 0.068(12) 0.143(18) 0.025(12) -0.019(13) -0.019(10) C108 0.078(10) 0.049(8) 0.086(11) -0.001(7) -0.022(8) -0.029(8) C109 0.049(7) 0.048(7) 0.049(7) 0.009(6) 0.003(6) -0.006(6) C110 0.056(8) 0.034(6) 0.051(7) 0.002(5) -0.007(6) 0.005(5) C111 0.068(9) 0.055(9) 0.059(9) 0.022(7) -0.013(7) -0.005(7) C112 0.076(10) 0.044(8) 0.063(9) 0.006(7) -0.023(8) -0.010(7) C113 0.079(10) 0.034(7) 0.051(8) -0.004(6) 0.002(7) 0.003(6) C114 0.066(8) 0.034(6) 0.045(7) 0.008(5) -0.005(6) -0.001(6) C115 0.044(7) 0.039(7) 0.071(9) 0.016(6) -0.010(6) -0.005(5) C116 0.066(9) 0.060(9) 0.095(11) 0.031(8) -0.031(9) -0.025(8) C117 0.085(11) 0.056(9) 0.095(12) 0.033(9) -0.011(10) -0.012(8) C118 0.060(9) 0.048(9) 0.125(15) -0.001(9) 0.004(10) -0.013(7) C119 0.053(9) 0.062(10) 0.107(12) -0.002(9) -0.032(8) -0.006(7) C120 0.060(8) 0.044(8) 0.070(9) 0.002(7) -0.002(7) 0.009(6) C121 0.038(8) 0.133(16) 0.101(13) 0.076(12) -0.026(8) -0.032(9) C122 0.064(8) 0.044(7) 0.038(6) -0.001(5) -0.016(6) -0.014(6) C123 0.068(14) 0.19(3) 0.23(3) -0.11(3) -0.037(17) -0.038(16) C124 0.066(14) 0.101(17) 0.23(3) -0.05(2) -0.013(17) -0.037(13) C125 0.15(2) 0.19(3) 0.086(15) -0.045(18) 0.004(16) -0.12(2) C126 0.061(13) 0.108(17) 0.23(3) -0.010(18) -0.031(16) -0.037(12) F1 0.054(5) 0.097(6) 0.069(5) 0.036(5) -0.008(4) -0.027(4) F2 0.141(10) 0.081(7) 0.136(10) 0.017(7) -0.036(8) -0.026(7) F3 0.054(5) 0.108(7) 0.108(7) 0.063(6) -0.018(5) 0.002(5) F4 0.161(14) 0.140(13) 0.32(3) -0.103(15) -0.120(16) 0.042(10) F5 0.165(15) 0.117(12) 0.59(4) -0.131(18) -0.21(2) 0.027(10) F6 0.169(18) 0.39(4) 0.31(3) -0.11(3) 0.11(2) -0.02(2) F7 0.25(3) 0.89(9) 0.19(2) -0.19(4) -0.14(2) 0.09(4) F8 0.120(14) 0.57(5) 0.27(2) -0.27(3) 0.051(15) -0.08(2) F9 0.50(5) 0.157(18) 0.27(3) -0.13(2) 0.10(3) -0.13(3) O5 0.042(5) 0.046(5) 0.055(5) 0.009(4) -0.013(4) 0.004(4) O6 0.041(5) 0.051(5) 0.064(6) 0.016(4) 0.001(4) -0.001(4) O7 0.29(3) 0.17(2) 0.23(2) -0.005(17) 0.10(2) -0.13(2) O8 0.068(7) 0.080(8) 0.120(10) -0.008(7) -0.029(7) -0.005(6) O9 0.106(12) 0.24(2) 0.140(14) -0.055(14) -0.004(10) -0.047(13) O10 0.079(13) 0.37(4) 0.45(4) -0.25(3) 0.003(19) 0.010(17) O1S 0.103(8) 0.068(7) 0.056(6) 0.031(5) -0.022(6) -0.016(6) O2S 0.180(18) 0.079(11) 0.24(2) -0.003(12) -0.015(16) 0.014(11) O3S 0.34(3) 0.134(15) 0.068(9) 0.035(9) -0.006(13) -0.111(18) O4S 0.096(8) 0.070(7) 0.096(8) -0.032(6) -0.005(7) -0.003(6) O5S 0.34(3) 0.134(15) 0.097(11) -0.033(10) 0.004(15) -0.102(17) O6S 0.29(3) 0.128(19) 0.35(4) -0.04(2) -0.04(3) 0.006(19) O7S 0.077(8) 0.60(5) 0.157(16) 0.13(2) -0.041(9) -0.004(17) O8S 0.51(5) 0.026(8) 0.56(5) 0.070(17) 0.29(4) -0.004(15) O9S 0.085(8) 0.116(10) 0.064(7) 0.023(6) -0.004(6) 0.001(7) O10S 0.16(2) 0.84(9) 0.54(6) 0.53(7) -0.07(3) -0.12(4) O11S 0.089(10) 0.126(12) 0.205(16) -0.001(11) -0.061(10) 0.016(8) O12S 0.80(10) 0.22(3) 0.37(5) -0.14(3) -0.03(5) -0.05(4) C1S 0.115(15) 0.112(15) 0.056(10) 0.030(9) -0.022(10) -0.004(11) C2S 0.12(2) 0.15(2) 0.20(3) -0.01(2) -0.047(19) -0.032(17) C3S 0.16(2) 0.12(2) 0.23(3) 0.14(2) 0.09(2) 0.081(18) C4S 0.104(14) 0.058(10) 0.117(14) -0.036(10) -0.034(12) -0.004(9) C5S 0.12(2) 0.24(3) 0.23(3) 0.15(3) -0.08(2) -0.03(2) C6S 0.45(6) 0.14(2) 0.24(4) -0.09(3) -0.17(4) 0.21(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 N1 2.093(8) . ? Au1 P1 2.241(3) . ? Au1 Au2 2.8671(6) . ? Au2 P2 2.279(3) . ? Au2 S1 2.321(3) . ? Au2 Au3 3.2497(7) . ? Au3 N3 2.078(9) . ? Au3 P3 2.235(3) . ? Au3 Au4 2.8861(6) . ? Au4 P4 2.273(3) . ? Au4 S2 2.327(3) . ? Au4 Au5 3.2363(6) . ? Au5 N5 2.106(8) . ? Au5 P5 2.252(3) . ? Au5 Au6 2.8864(6) . ? Au6 P6 2.276(3) . ? Au6 S3 2.323(3) . ? Au6 Au7 3.3538(7) . ? Au7 P7 2.287(3) . ? Au7 S4 2.337(3) . ? Au7 Au8 2.8617(7) . ? Au8 N7 2.093(9) . ? Au8 P8 2.236(3) . ? P1 C7 1.817(12) . ? P1 C13 1.824(11) . ? P1 C6 1.833(10) . ? P2 C19 1.795(11) . ? P2 C25 1.824(12) . ? P2 C6 1.828(10) . ? P3 C37 1.796(12) . ? P3 C36 1.831(10) . ? P3 C43 1.831(13) . ? P4 C55 1.787(11) . ? P4 C49 1.805(10) . ? P4 C36 1.819(11) . ? P5 C67 1.804(10) . ? P5 C73 1.816(10) . ? P5 C66 1.814(11) . ? P6 C85 1.794(12) . ? P6 C79 1.790(12) . ? P6 C66 1.843(12) . ? P7 C97 1.799(12) . ? P7 C103 1.825(13) . ? P7 C96 1.835(11) . ? P8 C115 1.792(13) . ? P8 C96 1.784(12) . ? P8 C109 1.796(13) . ? S1 C1 1.733(11) . ? S2 C31 1.732(11) . ? S3 C61 1.737(11) . ? S4 C91 1.748(13) . ? N1 C1 1.353(12) . ? N1 C2 1.377(14) . ? N2 C1 1.343(13) . ? N2 C4 1.390(14) . ? N3 C31 1.331(14) . ? N3 C34 1.420(14) . ? N4 C31 1.372(13) . ? N4 C32 1.387(15) . ? N5 C61 1.349(12) . ? N5 C64 1.381(14) . ? N6 C62 1.330(15) . ? N6 C61 1.355(14) . ? N7 C91 1.331(14) . ? N7 C94 1.412(14) . ? N8 C91 1.343(14) . ? N8 C92 1.346(14) . ? O1 C2 1.216(13) . ? O2 C34 1.230(14) . ? O3 C64 1.225(12) . ? O4 C94 1.238(13) . ? C2 C3 1.474(16) . ? C3 C4 1.364(15) . ? C4 C5 1.489(15) . ? C7 C12 1.393(16) . ? C7 C8 1.399(17) . ? C8 C9 1.346(17) . ? C9 C10 1.356(18) . ? C10 C11 1.412(19) . ? C11 C12 1.372(17) . ? C13 C14 1.381(15) . ? C13 C18 1.390(15) . ? C14 C15 1.356(17) . ? C15 C16 1.393(18) . ? C16 C17 1.360(18) . ? C17 C18 1.354(16) . ? C19 C24 1.391(16) . ? C19 C20 1.442(16) . ? C20 C21 1.396(18) . ? C21 C22 1.41(2) . ? C22 C23 1.37(2) . ? C23 C24 1.347(17) . ? C25 C26 1.343(17) . ? C25 C30 1.420(17) . ? C26 C27 1.373(17) . ? C27 C28 1.40(2) . ? C28 C29 1.32(2) . ? C29 C30 1.43(2) . ? C32 C33 1.339(17) . ? C32 C35 1.537(16) . ? C33 C34 1.413(17) . ? C37 C42 1.386(17) . ? C37 C38 1.390(16) . ? C38 C39 1.388(17) . ? C39 C40 1.38(2) . ? C40 C41 1.35(2) . ? C41 C42 1.417(18) . ? C43 C44 1.355(16) . ? C43 C48 1.366(18) . ? C44 C45 1.402(19) . ? C45 C46 1.33(2) . ? C46 C47 1.39(2) . ? C47 C48 1.331(19) . ? C49 C54 1.396(14) . ? C49 C50 1.422(14) . ? C50 C51 1.381(15) . ? C51 C52 1.410(15) . ? C52 C53 1.376(16) . ? C53 C54 1.425(15) . ? C55 C60 1.383(15) . ? C55 C56 1.426(15) . ? C56 C57 1.361(17) . ? C57 C58 1.408(19) . ? C58 C59 1.370(18) . ? C59 C60 1.376(16) . ? C62 C63 1.345(16) . ? C62 C65 1.524(16) . ? C63 C64 1.454(15) . ? C67 C72 1.375(14) . ? C67 C68 1.416(14) . ? C68 C69 1.379(15) . ? C69 C70 1.344(16) . ? C70 C71 1.417(18) . ? C71 C72 1.382(16) . ? C73 C78 1.384(14) . ? C73 C74 1.381(14) . ? C74 C75 1.363(14) . ? C75 C76 1.371(15) . ? C76 C77 1.361(17) . ? C77 C78 1.394(16) . ? C79 C84 1.342(18) . ? C79 C80 1.380(17) . ? C80 C81 1.367(17) . ? C81 C82 1.358(19) . ? C82 C83 1.33(2) . ? C83 C84 1.40(2) . ? C85 C86 1.421(17) . ? C85 C90 1.420(18) . ? C86 C87 1.351(18) . ? C87 C88 1.41(2) . ? C88 C89 1.38(2) . ? C89 C90 1.42(2) . ? C92 C93 1.333(15) . ? C92 C95 1.527(16) . ? C93 C94 1.391(16) . ? C97 C102 1.360(17) . ? C97 C98 1.418(17) . ? C98 C99 1.37(2) . ? C99 C100 1.36(2) . ? C100 C101 1.34(2) . ? C101 C102 1.376(18) . ? C103 C104 1.340(18) . ? C103 C108 1.421(18) . ? C104 C105 1.43(2) . ? C105 C106 1.46(3) . ? C106 C107 1.36(3) . ? C107 C108 1.33(2) . ? C109 C114 1.376(17) . ? C109 C110 1.427(16) . ? C110 C111 1.373(17) . ? C111 C112 1.393(19) . ? C112 C113 1.407(18) . ? C113 C114 1.359(17) . ? C115 C120 1.384(18) . ? C115 C116 1.395(17) . ? C116 C117 1.32(2) . ? C117 C118 1.46(2) . ? C118 C119 1.36(2) . ? C119 C120 1.420(19) . ? C121 F1 1.299(17) . ? C121 F3 1.296(15) . ? C121 F2 1.47(2) . ? C121 C122 1.528(18) . ? C122 O5 1.245(14) . ? C122 O6 1.246(14) . ? C123 F4 1.27(3) . ? C123 F5 1.28(3) . ? C123 F6 1.39(3) . ? C123 C124 1.54(4) . ? C124 O8 1.222(16) . ? C124 O7 1.32(3) . ? C125 F8 1.257(16) . ? C125 F9 1.18(3) . ? C125 F7 1.20(3) . ? C125 C126 1.466(17) . ? C126 O9 1.199(15) . ? C126 O10 1.214(16) . ? O1S C1S 1.432(18) . ? O2S C2S 1.49(3) . ? O3S C3S 1.58(4) . ? O4S C4S 1.434(17) . ? O5S C5S 1.541(17) . ? O6S C6S 1.421(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 N1 Au1 P1 173.1(2) . . ? N1 Au1 Au2 86.2(2) . . ? P1 Au1 Au2 94.35(7) . . ? P2 Au2 S1 172.67(11) . . ? P2 Au2 Au1 90.16(7) . . ? S1 Au2 Au1 89.30(7) . . ? P2 Au2 Au3 107.81(8) . . ? S1 Au2 Au3 79.31(8) . . ? Au1 Au2 Au3 107.340(19) . . ? N3 Au3 P3 168.4(2) . . ? N3 Au3 Au4 87.2(2) . . ? P3 Au3 Au4 92.94(7) . . ? N3 Au3 Au2 83.2(2) . . ? P3 Au3 Au2 106.76(7) . . ? Au4 Au3 Au2 118.969(18) . . ? P4 Au4 S2 176.00(10) . . ? P4 Au4 Au3 92.22(7) . . ? S2 Au4 Au3 87.67(7) . . ? P4 Au4 Au5 113.62(7) . . ? S2 Au4 Au5 70.21(7) . . ? Au3 Au4 Au5 106.317(17) . . ? N5 Au5 P5 178.3(2) . . ? N5 Au5 Au6 86.0(2) . . ? P5 Au5 Au6 92.47(7) . . ? N5 Au5 Au4 88.5(2) . . ? P5 Au5 Au4 92.09(7) . . ? Au6 Au5 Au4 133.209(19) . . ? P6 Au6 S3 173.05(11) . . ? P6 Au6 Au5 91.73(7) . . ? S3 Au6 Au5 88.53(7) . . ? P6 Au6 Au7 116.35(8) . . ? S3 Au6 Au7 70.55(8) . . ? Au5 Au6 Au7 93.695(17) . . ? P7 Au7 S4 173.06(11) . . ? P7 Au7 Au8 90.06(8) . . ? S4 Au7 Au8 89.38(7) . . ? P7 Au7 Au6 96.75(8) . . ? S4 Au7 Au6 88.77(7) . . ? Au8 Au7 Au6 131.66(2) . . ? N7 Au8 P8 172.9(3) . . ? N7 Au8 Au7 84.9(3) . . ? P8 Au8 Au7 95.40(8) . . ? C7 P1 C13 105.9(5) . . ? C7 P1 C6 104.4(5) . . ? C13 P1 C6 107.6(5) . . ? C7 P1 Au1 109.5(4) . . ? C13 P1 Au1 118.7(4) . . ? C6 P1 Au1 109.8(3) . . ? C19 P2 C25 105.0(5) . . ? C19 P2 C6 104.6(5) . . ? C25 P2 C6 104.9(5) . . ? C19 P2 Au2 118.5(4) . . ? C25 P2 Au2 111.2(4) . . ? C6 P2 Au2 111.4(4) . . ? C37 P3 C36 104.5(5) . . ? C37 P3 C43 110.2(6) . . ? C36 P3 C43 103.8(5) . . ? C37 P3 Au3 108.8(4) . . ? C36 P3 Au3 111.4(4) . . ? C43 P3 Au3 117.4(4) . . ? C55 P4 C49 107.3(5) . . ? C55 P4 C36 106.1(5) . . ? C49 P4 C36 101.7(5) . . ? C55 P4 Au4 112.8(4) . . ? C49 P4 Au4 118.5(4) . . ? C36 P4 Au4 109.4(4) . . ? C67 P5 C73 105.1(5) . . ? C67 P5 C66 105.9(5) . . ? C73 P5 C66 103.3(5) . . ? C67 P5 Au5 115.8(3) . . ? C73 P5 Au5 114.0(3) . . ? C66 P5 Au5 111.6(4) . . ? C85 P6 C79 107.3(5) . . ? C85 P6 C66 106.6(5) . . ? C79 P6 C66 104.3(5) . . ? C85 P6 Au6 114.5(4) . . ? C79 P6 Au6 115.6(4) . . ? C66 P6 Au6 107.7(4) . . ? C97 P7 C103 103.8(6) . . ? C97 P7 C96 105.7(5) . . ? C103 P7 C96 107.4(6) . . ? C97 P7 Au7 117.8(4) . . ? C103 P7 Au7 110.8(4) . . ? C96 P7 Au7 110.6(4) . . ? C115 P8 C96 104.8(6) . . ? C115 P8 C109 104.8(6) . . ? C96 P8 C109 108.2(6) . . ? C115 P8 Au8 119.5(4) . . ? C96 P8 Au8 108.7(4) . . ? C109 P8 Au8 110.2(4) . . ? C1 S1 Au2 108.2(3) . . ? C31 S2 Au4 109.0(4) . . ? C61 S3 Au6 108.6(4) . . ? C91 S4 Au7 108.3(4) . . ? C1 N1 C2 121.4(9) . . ? C1 N1 Au1 128.1(7) . . ? C2 N1 Au1 110.4(7) . . ? C1 N2 C4 121.3(9) . . ? C31 N3 C34 119.9(9) . . ? C31 N3 Au3 127.9(7) . . ? C34 N3 Au3 112.3(7) . . ? C31 N4 C32 119.9(10) . . ? C61 N5 C64 119.6(9) . . ? C61 N5 Au5 127.8(7) . . ? C64 N5 Au5 112.5(6) . . ? C62 N6 C61 122.5(9) . . ? C91 N7 C94 119.0(10) . . ? C91 N7 Au8 131.3(8) . . ? C94 N7 Au8 109.5(7) . . ? C91 N8 C92 120.7(10) . . ? N2 C1 N1 120.8(10) . . ? N2 C1 S1 113.6(7) . . ? N1 C1 S1 125.6(8) . . ? O1 C2 N1 119.4(11) . . ? O1 C2 C3 122.9(10) . . ? N1 C2 C3 117.7(10) . . ? C4 C3 C2 118.3(10) . . ? C3 C4 N2 120.1(10) . . ? C3 C4 C5 124.4(11) . . ? N2 C4 C5 115.5(10) . . ? P2 C6 P1 112.5(5) . . ? C12 C7 C8 118.7(11) . . ? C12 C7 P1 122.6(9) . . ? C8 C7 P1 118.7(9) . . ? C9 C8 C7 121.6(13) . . ? C8 C9 C10 119.6(13) . . ? C9 C10 C11 121.3(12) . . ? C12 C11 C10 118.6(12) . . ? C11 C12 C7 120.1(13) . . ? C14 C13 C18 119.0(11) . . ? C14 C13 P1 119.7(8) . . ? C18 C13 P1 121.3(9) . . ? C13 C14 C15 119.2(11) . . ? C16 C15 C14 120.7(12) . . ? C15 C16 C17 120.5(12) . . ? C18 C17 C16 118.6(11) . . ? C17 C18 C13 121.9(12) . . ? C24 C19 C20 118.4(11) . . ? C24 C19 P2 125.2(10) . . ? C20 C19 P2 116.1(9) . . ? C21 C20 C19 118.4(13) . . ? C20 C21 C22 120.7(14) . . ? C23 C22 C21 118.7(13) . . ? C24 C23 C22 122.0(14) . . ? C23 C24 C19 121.7(13) . . ? C26 C25 C30 120.6(12) . . ? C26 C25 P2 122.1(9) . . ? C30 C25 P2 117.4(10) . . ? C25 C26 C27 122.3(13) . . ? C26 C27 C28 116.5(16) . . ? C29 C28 C27 124.3(16) . . ? C28 C29 C30 119.0(16) . . ? C25 C30 C29 117.2(14) . . ? N3 C31 N4 121.8(10) . . ? N3 C31 S2 126.0(8) . . ? N4 C31 S2 112.2(9) . . ? C33 C32 N4 119.5(11) . . ? C33 C32 C35 125.3(12) . . ? N4 C32 C35 115.2(11) . . ? C32 C33 C34 121.5(12) . . ? O2 C34 C33 124.6(12) . . ? O2 C34 N3 118.1(11) . . ? C33 C34 N3 117.2(11) . . ? P3 C36 P4 115.9(5) . . ? C42 C37 C38 118.5(11) . . ? C42 C37 P3 122.7(9) . . ? C38 C37 P3 118.8(9) . . ? C39 C38 C37 121.8(12) . . ? C40 C39 C38 117.7(13) . . ? C39 C40 C41 123.1(13) . . ? C40 C41 C42 118.6(14) . . ? C37 C42 C41 120.2(12) . . ? C44 C43 C48 118.0(13) . . ? C44 C43 P3 119.0(10) . . ? C48 C43 P3 123.0(10) . . ? C43 C44 C45 121.0(14) . . ? C46 C45 C44 118.5(16) . . ? C45 C46 C47 121.2(15) . . ? C48 C47 C46 118.8(16) . . ? C47 C48 C43 122.5(16) . . ? C54 C49 C50 119.8(10) . . ? C54 C49 P4 122.5(8) . . ? C50 C49 P4 117.7(7) . . ? C51 C50 C49 121.7(10) . . ? C50 C51 C52 118.4(10) . . ? C53 C52 C51 120.6(11) . . ? C52 C53 C54 121.7(11) . . ? C49 C54 C53 117.8(10) . . ? C60 C55 C56 117.5(11) . . ? C60 C55 P4 123.1(9) . . ? C56 C55 P4 119.4(8) . . ? C57 C56 C55 120.9(12) . . ? C56 C57 C58 119.8(13) . . ? C59 C58 C57 119.9(13) . . ? C58 C59 C60 120.2(12) . . ? C59 C60 C55 121.7(12) . . ? N5 C61 N6 121.3(10) . . ? N5 C61 S3 125.4(8) . . ? N6 C61 S3 113.3(8) . . ? N6 C62 C63 118.8(10) . . ? N6 C62 C65 118.1(10) . . ? C63 C62 C65 123.1(11) . . ? C62 C63 C64 121.1(11) . . ? O3 C64 N5 119.2(9) . . ? O3 C64 C63 124.1(11) . . ? N5 C64 C63 116.7(9) . . ? P5 C66 P6 114.2(6) . . ? C72 C67 C68 118.4(10) . . ? C72 C67 P5 121.9(8) . . ? C68 C67 P5 119.7(8) . . ? C69 C68 C67 119.6(10) . . ? C70 C69 C68 120.9(11) . . ? C69 C70 C71 121.3(11) . . ? C72 C71 C70 117.3(11) . . ? C67 C72 C71 122.4(11) . . ? C78 C73 C74 118.2(10) . . ? C78 C73 P5 122.0(8) . . ? C74 C73 P5 119.7(8) . . ? C75 C74 C73 121.3(10) . . ? C74 C75 C76 121.4(11) . . ? C77 C76 C75 117.6(11) . . ? C76 C77 C78 122.4(11) . . ? C73 C78 C77 119.1(11) . . ? C84 C79 C80 116.0(12) . . ? C84 C79 P6 120.0(11) . . ? C80 C79 P6 124.0(9) . . ? C81 C80 C79 121.3(13) . . ? C82 C81 C80 121.5(14) . . ? C83 C82 C81 118.4(14) . . ? C82 C83 C84 120.0(15) . . ? C79 C84 C83 122.6(15) . . ? C86 C85 C90 119.5(12) . . ? C86 C85 P6 121.9(10) . . ? C90 C85 P6 118.6(10) . . ? C87 C86 C85 120.7(12) . . ? C86 C87 C88 120.7(14) . . ? C89 C88 C87 119.7(15) . . ? C88 C89 C90 121.3(15) . . ? C85 C90 C89 117.9(14) . . ? N7 C91 N8 121.8(11) . . ? N7 C91 S4 122.9(9) . . ? N8 C91 S4 115.4(9) . . ? C93 C92 N8 119.7(11) . . ? C93 C92 C95 125.1(12) . . ? N8 C92 C95 115.2(10) . . ? C92 C93 C94 121.5(12) . . ? O4 C94 N7 118.0(10) . . ? O4 C94 C93 125.0(11) . . ? N7 C94 C93 117.0(10) . . ? P8 C96 P7 116.4(6) . . ? C102 C97 C98 116.0(12) . . ? C102 C97 P7 125.8(10) . . ? C98 C97 P7 118.2(10) . . ? C99 C98 C97 120.2(14) . . ? C100 C99 C98 120.3(14) . . ? C101 C100 C99 121.1(14) . . ? C100 C101 C102 118.6(15) . . ? C97 C102 C101 123.6(14) . . ? C104 C103 C108 121.5(13) . . ? C104 C103 P7 119.7(11) . . ? C108 C103 P7 118.7(11) . . ? C103 C104 C105 121.3(15) . . ? C104 C105 C106 115.4(17) . . ? C107 C106 C105 119.8(16) . . ? C108 C107 C106 123.8(17) . . ? C107 C108 C103 118.3(16) . . ? C114 C109 C110 119.4(12) . . ? C114 C109 P8 118.0(10) . . ? C110 C109 P8 122.5(10) . . ? C111 C110 C109 119.1(12) . . ? C112 C111 C110 122.4(13) . . ? C111 C112 C113 116.0(13) . . ? C114 C113 C112 123.4(12) . . ? C113 C114 C109 119.7(12) . . ? C120 C115 C116 117.8(12) . . ? C120 C115 P8 121.2(9) . . ? C116 C115 P8 120.9(10) . . ? C117 C116 C115 123.9(15) . . ? C116 C117 C118 118.3(14) . . ? C119 C118 C117 119.4(14) . . ? C118 C119 C120 119.5(15) . . ? C115 C120 C119 120.8(13) . . ? F1 C121 F3 112.1(12) . . ? F1 C121 F2 100.8(12) . . ? F3 C121 F2 99.4(16) . . ? F1 C121 C122 117.0(15) . . ? F3 C121 C122 118.2(11) . . ? F2 C121 C122 105.7(13) . . ? O5 C122 O6 132.2(11) . . ? O5 C122 C121 115.5(11) . . ? O6 C122 C121 112.3(11) . . ? F4 C123 F5 106(3) . . ? F4 C123 F6 106(2) . . ? F5 C123 F6 100(2) . . ? F4 C123 C124 115(2) . . ? F5 C123 C124 118.2(17) . . ? F6 C123 C124 110(3) . . ? O8 C124 O7 129(3) . . ? O8 C124 C123 112(3) . . ? O7 C124 C123 118(2) . . ? F8 C125 F9 104(3) . . ? F8 C125 F7 110(3) . . ? F9 C125 F7 95(3) . . ? F8 C125 C126 119.1(18) . . ? F9 C125 C126 115(2) . . ? F7 C125 C126 111(3) . . ? O9 C126 O10 121(2) . . ? O9 C126 C125 121.3(19) . . ? O10 C126 C125 117(2) . . ? _diffrn_measured_fraction_theta_max 0.806 _diffrn_reflns_theta_full 28.32 _diffrn_measured_fraction_theta_full 0.806 _refine_diff_density_max 3.016 _refine_diff_density_min -1.913 _refine_diff_density_rms 0.210 #===END data_sad _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common compound(2b) _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C63 H54 Au4 N4 O5 P4 S2' _chemical_formula_weight 1922.97 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' 'P' 'P' 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'S' 'S' 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'Au' 'Au' -2.0133 8.8022 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting Monoclinic _symmetry_space_group_name_H-M P2(1)/c 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 12.3737(6) _cell_length_b 29.1208(14) _cell_length_c 17.4858(8) _cell_angle_alpha 90.00 _cell_angle_beta 93.6570(10) _cell_angle_gamma 90.00 _cell_volume 6287.9(5) _cell_formula_units_Z 4 _cell_measurement_temperature 193(2) _cell_measurement_reflns_used ? _cell_measurement_theta_min ? _cell_measurement_theta_max ? _exptl_crystal_description Block _exptl_crystal_colour Colorless _exptl_crystal_size_max 0.10 _exptl_crystal_size_mid 0.10 _exptl_crystal_size_min 0.18 _exptl_crystal_density_meas na _exptl_crystal_density_diffrn 2.031 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 3632 _exptl_absorpt_coefficient_mu 9.523 _exptl_absorpt_correction_type 'Empirical; SADABS' _exptl_absorpt_correction_T_min 0.663 _exptl_absorpt_correction_T_max 0.928 _exptl_absorpt_process_details ? _exptl_special_details ; ? ; _diffrn_ambient_temperature 193(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'CCD area detector' _diffrn_measurement_method 'phi and omega scans' _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 38825 _diffrn_reflns_av_R_equivalents 0.0319 _diffrn_reflns_av_sigmaI/netI 0.0496 _diffrn_reflns_limit_h_min -16 _diffrn_reflns_limit_h_max 15 _diffrn_reflns_limit_k_min -38 _diffrn_reflns_limit_k_max 32 _diffrn_reflns_limit_l_min -22 _diffrn_reflns_limit_l_max 22 _diffrn_reflns_theta_min 1.36 _diffrn_reflns_theta_max 28.27 _reflns_number_total 14818 _reflns_number_gt 11698 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Bruker SMART' _computing_cell_refinement 'Bruker SMART' _computing_data_reduction 'Bruker SHELXTL' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'Bruker SHELXTL' _computing_publication_material 'Bruker SHELXTL' _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0429P)^2^+19.0783P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment mixed _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 14818 _refine_ls_number_parameters 729 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0662 _refine_ls_R_factor_gt 0.0424 _refine_ls_wR_factor_ref 0.0862 _refine_ls_wR_factor_gt 0.0795 _refine_ls_goodness_of_fit_ref 0.966 _refine_ls_restrained_S_all 0.966 _refine_ls_shift/su_max 0.037 _refine_ls_shift/su_mean 0.005 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 0.55728(2) 0.121934(8) 0.123103(14) 0.02508(6) Uani 1 1 d . . . Au2 Au 0.48774(2) 0.211594(9) 0.073976(14) 0.02620(6) Uani 1 1 d . . . Au3 Au 0.53413(2) 0.309835(8) 0.065473(14) 0.02706(7) Uani 1 1 d . . . Au4 Au 0.46579(2) 0.400117(9) 0.105743(15) 0.02804(7) Uani 1 1 d . . . S1 S 0.60573(16) 0.20300(6) -0.02292(10) 0.0368(4) Uani 1 1 d . . . S2 S 0.40876(17) 0.31566(7) -0.03898(11) 0.0419(5) Uani 1 1 d . . . P1 P 0.41998(14) 0.11681(6) 0.20065(10) 0.0261(4) Uani 1 1 d . . . P2 P 0.35972(14) 0.21746(6) 0.16182(10) 0.0263(4) Uani 1 1 d . . . P3 P 0.59489(14) 0.40650(6) 0.19971(10) 0.0257(4) Uani 1 1 d . . . P4 P 0.66574(14) 0.30750(6) 0.16333(9) 0.0237(3) Uani 1 1 d . . . N1 N 0.6831(4) 0.12536(18) 0.0493(3) 0.0257(12) Uani 1 1 d . . . N2 N 0.7656(5) 0.1527(2) -0.0611(3) 0.0332(13) Uani 1 1 d . . . N3 N 0.3325(5) 0.39307(19) 0.0282(3) 0.0310(13) Uani 1 1 d . . . N4 N 0.2288(5) 0.3594(2) -0.0766(4) 0.0399(15) Uani 1 1 d . . . O1 O 0.7506(4) 0.06350(18) 0.1153(3) 0.0507(15) Uani 1 1 d . . . H1A H 0.7968 0.0425 0.1135 0.076 Uiso 1 1 calc R . . O2 O 0.2752(5) 0.4556(2) 0.0887(4) 0.0586(17) Uani 1 1 d . . . H2A H 0.2273 0.4760 0.0859 0.088 Uiso 1 1 calc R . . C1 C 0.6924(5) 0.1555(2) -0.0089(4) 0.0273(14) Uani 1 1 d . . . C2 C 0.8377(6) 0.1174(3) -0.0532(4) 0.0351(17) Uani 1 1 d . . . C3 C 0.8383(6) 0.0869(2) 0.0048(4) 0.0359(17) Uani 1 1 d . . . H3A H 0.8919 0.0635 0.0091 0.043 Uiso 1 1 calc R . . C4 C 0.7584(6) 0.0898(2) 0.0597(4) 0.0338(16) Uani 1 1 d . . . C5 C 0.9180(6) 0.1149(3) -0.1142(5) 0.052(2) Uani 1 1 d . . . H5A H 0.9662 0.0886 -0.1042 0.078 Uiso 1 1 calc R . . H5B H 0.9608 0.1432 -0.1136 0.078 Uiso 1 1 calc R . . H5C H 0.8792 0.1113 -0.1644 0.078 Uiso 1 1 calc R . . C6 C 0.3819(6) 0.1733(2) 0.2357(4) 0.0292(15) Uani 1 1 d . . . H6A H 0.3148 0.1700 0.2631 0.035 Uiso 1 1 calc R . . H6B H 0.4396 0.1840 0.2734 0.035 Uiso 1 1 calc R . . C7 C 0.4565(6) 0.0857(2) 0.2887(4) 0.0280(14) Uani 1 1 d . . . C8 C 0.3828(6) 0.0605(2) 0.3279(4) 0.0324(16) Uani 1 1 d . . . H8A H 0.3100 0.0577 0.3077 0.039 Uiso 1 1 calc R . . C9 C 0.4153(6) 0.0394(2) 0.3965(4) 0.0369(17) Uani 1 1 d . . . H9A H 0.3651 0.0218 0.4231 0.044 Uiso 1 1 calc R . . C10 C 0.5209(7) 0.0441(3) 0.4263(4) 0.0424(19) Uani 1 1 d . . . H10A H 0.5432 0.0301 0.4737 0.051 Uiso 1 1 calc R . . C11 C 0.5934(7) 0.0692(3) 0.3871(4) 0.045(2) Uani 1 1 d . . . H11A H 0.6662 0.0721 0.4074 0.054 Uiso 1 1 calc R . . C12 C 0.5619(6) 0.0903(2) 0.3188(4) 0.0393(18) Uani 1 1 d . . . H12A H 0.6125 0.1078 0.2924 0.047 Uiso 1 1 calc R . . C13 C 0.2998(5) 0.0894(2) 0.1570(4) 0.0293(15) Uani 1 1 d . . . C14 C 0.1960(6) 0.0980(3) 0.1801(5) 0.0404(18) Uani 1 1 d . . . H14A H 0.1853 0.1206 0.2181 0.048 Uiso 1 1 calc R . . C15 C 0.1091(7) 0.0740(3) 0.1481(5) 0.050(2) Uani 1 1 d . . . H15A H 0.0387 0.0798 0.1646 0.060 Uiso 1 1 calc R . . C16 C 0.1230(7) 0.0415(3) 0.0925(5) 0.056(2) Uani 1 1 d . . . H16A H 0.0621 0.0252 0.0707 0.067 Uiso 1 1 calc R . . C17 C 0.2259(7) 0.0323(3) 0.0680(5) 0.055(2) Uani 1 1 d . . . H17A H 0.2362 0.0097 0.0299 0.066 Uiso 1 1 calc R . . C18 C 0.3131(7) 0.0571(3) 0.1008(4) 0.0413(18) Uani 1 1 d . . . H18A H 0.3835 0.0516 0.0840 0.050 Uiso 1 1 calc R . . C19 C 0.2254(6) 0.2083(2) 0.1175(5) 0.0383(17) Uani 1 1 d . . . C20 C 0.1340(7) 0.2201(3) 0.1550(6) 0.061(3) Uani 1 1 d . . . H20A H 0.1405 0.2337 0.2045 0.073 Uiso 1 1 calc R . . C21 C 0.0326(8) 0.2116(4) 0.1187(8) 0.083(4) Uani 1 1 d . . . H21A H -0.0304 0.2203 0.1435 0.099 Uiso 1 1 calc R . . C22 C 0.0215(10) 0.1916(5) 0.0503(10) 0.110(5) Uani 1 1 d . . . H22A H -0.0483 0.1872 0.0256 0.132 Uiso 1 1 calc R . . C23 C 0.1108(12) 0.1775(5) 0.0164(8) 0.114(5) Uani 1 1 d . . . H23A H 0.1034 0.1612 -0.0307 0.136 Uiso 1 1 calc R . . C24 C 0.2128(9) 0.1867(4) 0.0497(6) 0.074(3) Uani 1 1 d . . . H24A H 0.2749 0.1776 0.0242 0.089 Uiso 1 1 calc R . . C25 C 0.3494(5) 0.2708(2) 0.2152(4) 0.0262(14) Uani 1 1 d . . . C26 C 0.3827(6) 0.2747(2) 0.2919(4) 0.0366(17) Uani 1 1 d . . . H26A H 0.4127 0.2489 0.3188 0.044 Uiso 1 1 calc R . . C27 C 0.3726(7) 0.3165(3) 0.3299(4) 0.0431(19) Uani 1 1 d . . . H27A H 0.3958 0.3189 0.3826 0.052 Uiso 1 1 calc R . . C28 C 0.3292(6) 0.3540(3) 0.2916(4) 0.0389(18) Uani 1 1 d . . . H28A H 0.3230 0.3825 0.3175 0.047 Uiso 1 1 calc R . . C29 C 0.2948(6) 0.3500(3) 0.2154(4) 0.0371(17) Uani 1 1 d . . . H29A H 0.2631 0.3757 0.1891 0.044 Uiso 1 1 calc R . . C30 C 0.3057(6) 0.3092(2) 0.1769(4) 0.0323(15) Uani 1 1 d . . . H30A H 0.2835 0.3072 0.1239 0.039 Uiso 1 1 calc R . . C31 C 0.3166(6) 0.3607(2) -0.0265(4) 0.0303(15) Uani 1 1 d . . . C32 C 0.1533(6) 0.3931(3) -0.0699(5) 0.0424(19) Uani 1 1 d . . . C33 C 0.1636(6) 0.4263(3) -0.0149(5) 0.046(2) Uani 1 1 d . . . H33A H 0.1086 0.4488 -0.0114 0.055 Uiso 1 1 calc R . . C34 C 0.2567(6) 0.4272(3) 0.0373(5) 0.0393(18) Uani 1 1 d . . . C35 C 0.0581(7) 0.3919(3) -0.1275(5) 0.055(2) Uani 1 1 d . . . H35A H 0.0650 0.3657 -0.1619 0.083 Uiso 1 1 calc R . . H35B H 0.0559 0.4204 -0.1574 0.083 Uiso 1 1 calc R . . H35C H -0.0089 0.3889 -0.1008 0.083 Uiso 1 1 calc R . . C36 C 0.6355(5) 0.3498(2) 0.2372(3) 0.0251(14) Uani 1 1 d . . . H36A H 0.5767 0.3376 0.2672 0.030 Uiso 1 1 calc R . . H36B H 0.7005 0.3535 0.2727 0.030 Uiso 1 1 calc R . . C37 C 0.5444(5) 0.4358(2) 0.2821(4) 0.0254(14) Uani 1 1 d . . . C38 C 0.4747(5) 0.4727(2) 0.2679(4) 0.0278(14) Uani 1 1 d . . . H38A H 0.4590 0.4824 0.2165 0.033 Uiso 1 1 calc R . . C39 C 0.4274(6) 0.4956(2) 0.3264(4) 0.0348(16) Uani 1 1 d . . . H39A H 0.3814 0.5213 0.3159 0.042 Uiso 1 1 calc R . . C40 C 0.4490(6) 0.4803(2) 0.4013(4) 0.0366(17) Uani 1 1 d . . . H40A H 0.4160 0.4952 0.4421 0.044 Uiso 1 1 calc R . . C41 C 0.5179(7) 0.4435(3) 0.4169(4) 0.0425(19) Uani 1 1 d . . . H41A H 0.5324 0.4334 0.4682 0.051 Uiso 1 1 calc R . . C42 C 0.5659(6) 0.4215(2) 0.3567(4) 0.0382(18) Uani 1 1 d . . . H42A H 0.6137 0.3964 0.3673 0.046 Uiso 1 1 calc R . . C43 C 0.7183(6) 0.4350(2) 0.1761(4) 0.0307(15) Uani 1 1 d . . . C44 C 0.7857(6) 0.4570(2) 0.2310(4) 0.0375(17) Uani 1 1 d . . . H44A H 0.7642 0.4598 0.2820 0.045 Uiso 1 1 calc R . . C45 C 0.8851(7) 0.4751(3) 0.2119(5) 0.048(2) Uani 1 1 d . . . H45A H 0.9326 0.4890 0.2500 0.058 Uiso 1 1 calc R . . C46 C 0.9132(7) 0.4725(3) 0.1370(5) 0.052(2) Uani 1 1 d . . . H46A H 0.9795 0.4857 0.1233 0.062 Uiso 1 1 calc R . . C47 C 0.8466(7) 0.4511(3) 0.0815(5) 0.045(2) Uani 1 1 d . . . H47A H 0.8679 0.4491 0.0304 0.054 Uiso 1 1 calc R . . C48 C 0.7484(6) 0.4325(2) 0.1004(4) 0.0358(17) Uani 1 1 d . . . H48A H 0.7020 0.4181 0.0622 0.043 Uiso 1 1 calc R . . C49 C 0.7996(5) 0.3205(2) 0.1316(4) 0.0300(15) Uani 1 1 d . . . C50 C 0.8863(6) 0.3289(3) 0.1841(5) 0.047(2) Uani 1 1 d . . . H50A H 0.8753 0.3292 0.2374 0.056 Uiso 1 1 calc R . . C51 C 0.9875(7) 0.3369(3) 0.1595(6) 0.061(3) Uani 1 1 d . . . H51A H 1.0463 0.3430 0.1957 0.073 Uiso 1 1 calc R . . C52 C 1.0042(8) 0.3362(4) 0.0822(7) 0.072(3) Uani 1 1 d . . . H52A H 1.0744 0.3416 0.0651 0.087 Uiso 1 1 calc R . . C53 C 0.9211(9) 0.3280(4) 0.0315(6) 0.079(3) Uani 1 1 d . . . H53A H 0.9335 0.3278 -0.0215 0.095 Uiso 1 1 calc R . . C54 C 0.8166(7) 0.3196(3) 0.0540(5) 0.051(2) Uani 1 1 d . . . H54A H 0.7587 0.3134 0.0171 0.061 Uiso 1 1 calc R . . C55 C 0.6932(5) 0.2551(2) 0.2186(4) 0.0267(14) Uani 1 1 d . . . C56 C 0.7372(6) 0.2181(2) 0.1820(4) 0.0317(15) Uani 1 1 d . . . H56A H 0.7448 0.2194 0.1284 0.038 Uiso 1 1 calc R . . C57 C 0.7706(6) 0.1791(2) 0.2229(4) 0.0351(17) Uani 1 1 d . . . H57A H 0.8022 0.1540 0.1976 0.042 Uiso 1 1 calc R . . C58 C 0.7574(7) 0.1773(3) 0.3003(5) 0.046(2) Uani 1 1 d . . . H58A H 0.7823 0.1512 0.3290 0.056 Uiso 1 1 calc R . . C59 C 0.7092(9) 0.2123(3) 0.3362(5) 0.065(3) Uani 1 1 d . . . H59A H 0.6974 0.2100 0.3892 0.079 Uiso 1 1 calc R . . C60 C 0.6768(8) 0.2517(3) 0.2956(4) 0.051(2) Uani 1 1 d . . . H60A H 0.6435 0.2763 0.3211 0.061 Uiso 1 1 calc R . . O1S O 0.1521(4) 0.5312(2) 0.1162(3) 0.0498(14) Uani 1 1 d . . . C1S C 0.1671(8) 0.5370(4) 0.1965(6) 0.067(3) Uani 1 1 d . . . O2S O 0.8921(6) -0.0102(2) 0.1268(5) 0.079(2) Uani 1 1 d . . . C2S C 0.8379(8) -0.0497(3) 0.1518(8) 0.083(4) Uani 1 1 d . . . O3S O 0.1624(8) 0.2891(3) -0.1696(5) 0.111(3) Uiso 1 1 d . . . C3S C 0.1171(16) 0.2543(7) -0.1315(12) 0.161(7) 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 Au1 0.02634(13) 0.02100(13) 0.02835(13) 0.00138(10) 0.00541(10) -0.00120(10) Au2 0.03150(14) 0.02256(13) 0.02469(12) 0.00109(10) 0.00298(10) 0.00271(10) Au3 0.03185(14) 0.02227(13) 0.02665(13) -0.00069(10) -0.00130(10) 0.00220(10) Au4 0.03025(14) 0.02334(13) 0.03008(13) 0.00034(10) -0.00157(11) 0.00305(10) S1 0.0464(11) 0.0368(10) 0.0281(9) 0.0082(7) 0.0108(8) 0.0104(8) S2 0.0518(12) 0.0365(11) 0.0354(10) -0.0075(8) -0.0141(9) 0.0107(9) P1 0.0288(9) 0.0215(8) 0.0284(9) 0.0015(7) 0.0050(7) -0.0018(7) P2 0.0274(9) 0.0221(9) 0.0293(9) -0.0011(7) 0.0013(7) 0.0005(7) P3 0.0308(9) 0.0192(8) 0.0271(9) -0.0016(7) 0.0015(7) 0.0021(7) P4 0.0271(9) 0.0196(8) 0.0243(8) 0.0002(6) 0.0012(7) 0.0036(7) N1 0.026(3) 0.025(3) 0.027(3) -0.003(2) 0.002(2) -0.004(2) N2 0.035(3) 0.043(4) 0.022(3) 0.001(3) 0.004(2) -0.002(3) N3 0.030(3) 0.028(3) 0.035(3) 0.003(2) 0.001(3) 0.006(2) N4 0.037(4) 0.044(4) 0.038(3) 0.009(3) -0.004(3) -0.003(3) O1 0.043(3) 0.040(3) 0.071(4) 0.024(3) 0.019(3) 0.013(2) O2 0.058(4) 0.046(4) 0.069(4) -0.012(3) -0.012(3) 0.022(3) C1 0.026(4) 0.027(3) 0.028(3) -0.004(3) 0.001(3) 0.001(3) C2 0.028(4) 0.043(4) 0.036(4) -0.012(3) 0.007(3) -0.005(3) C3 0.027(4) 0.035(4) 0.046(4) -0.003(3) 0.004(3) 0.003(3) C4 0.027(4) 0.024(4) 0.049(4) 0.002(3) -0.001(3) -0.004(3) C5 0.039(5) 0.071(6) 0.047(5) -0.004(4) 0.013(4) 0.008(4) C6 0.036(4) 0.026(3) 0.027(3) 0.001(3) 0.008(3) -0.006(3) C7 0.035(4) 0.021(3) 0.029(3) 0.003(3) 0.006(3) -0.001(3) C8 0.032(4) 0.030(4) 0.035(4) -0.002(3) 0.002(3) -0.005(3) C9 0.049(5) 0.030(4) 0.032(4) 0.001(3) 0.011(3) -0.004(3) C10 0.059(6) 0.034(4) 0.035(4) 0.013(3) 0.009(4) 0.001(4) C11 0.038(5) 0.056(5) 0.042(4) 0.011(4) -0.004(4) -0.005(4) C12 0.035(4) 0.040(4) 0.043(4) 0.018(3) 0.000(3) -0.004(3) C13 0.024(4) 0.028(4) 0.036(4) 0.007(3) 0.001(3) 0.000(3) C14 0.035(4) 0.036(4) 0.051(5) 0.003(4) 0.007(4) 0.000(3) C15 0.031(4) 0.048(5) 0.071(6) 0.010(4) 0.005(4) -0.008(4) C16 0.046(5) 0.053(6) 0.067(6) 0.008(5) -0.015(5) -0.010(4) C17 0.048(5) 0.051(5) 0.064(6) -0.019(4) -0.004(4) -0.006(4) C18 0.044(5) 0.038(4) 0.042(4) -0.012(3) 0.001(4) -0.007(3) C19 0.037(4) 0.024(4) 0.052(5) -0.005(3) -0.007(4) -0.004(3) C20 0.032(5) 0.059(6) 0.092(7) -0.019(5) 0.005(5) 0.002(4) C21 0.027(5) 0.068(7) 0.152(12) -0.020(7) -0.005(6) -0.005(4) C22 0.050(8) 0.109(11) 0.161(14) -0.030(10) -0.055(8) -0.005(7) C23 0.086(10) 0.138(13) 0.111(11) -0.058(9) -0.041(8) -0.012(9) C24 0.060(7) 0.098(9) 0.060(6) -0.021(6) -0.023(5) -0.002(6) C25 0.023(3) 0.021(3) 0.035(4) -0.004(3) 0.006(3) 0.003(3) C26 0.041(4) 0.030(4) 0.039(4) -0.008(3) -0.003(3) 0.004(3) C27 0.057(5) 0.036(4) 0.035(4) -0.008(3) -0.005(4) 0.007(4) C28 0.040(4) 0.035(4) 0.043(4) -0.013(3) 0.012(4) 0.006(3) C29 0.034(4) 0.032(4) 0.046(4) 0.004(3) 0.007(3) 0.003(3) C30 0.037(4) 0.026(4) 0.034(4) -0.001(3) 0.008(3) 0.001(3) C31 0.034(4) 0.028(4) 0.029(4) 0.011(3) 0.001(3) 0.001(3) C32 0.031(4) 0.051(5) 0.045(5) 0.017(4) -0.002(3) -0.002(4) C33 0.036(5) 0.052(5) 0.052(5) 0.021(4) 0.008(4) 0.013(4) C34 0.034(4) 0.035(4) 0.048(5) 0.011(4) -0.001(3) 0.005(3) C35 0.036(5) 0.077(6) 0.052(5) 0.014(5) -0.009(4) 0.000(4) C36 0.032(4) 0.021(3) 0.022(3) 0.002(3) -0.001(3) 0.003(3) C37 0.029(4) 0.024(3) 0.023(3) -0.005(3) 0.002(3) 0.000(3) C38 0.036(4) 0.021(3) 0.025(3) 0.003(3) 0.000(3) 0.002(3) C39 0.034(4) 0.035(4) 0.036(4) 0.003(3) 0.005(3) 0.006(3) C40 0.037(4) 0.034(4) 0.038(4) -0.010(3) 0.001(3) 0.003(3) C41 0.058(5) 0.044(5) 0.025(4) 0.000(3) 0.000(4) 0.016(4) C42 0.050(5) 0.031(4) 0.033(4) -0.001(3) -0.003(3) 0.015(3) C43 0.034(4) 0.020(3) 0.038(4) 0.003(3) -0.001(3) -0.002(3) C44 0.045(5) 0.030(4) 0.038(4) -0.003(3) 0.006(3) -0.003(3) C45 0.045(5) 0.044(5) 0.055(5) -0.005(4) -0.003(4) -0.014(4) C46 0.043(5) 0.041(5) 0.072(6) 0.008(4) 0.006(4) -0.013(4) C47 0.048(5) 0.046(5) 0.041(4) 0.009(4) 0.016(4) 0.000(4) C48 0.045(5) 0.030(4) 0.033(4) 0.005(3) 0.008(3) 0.003(3) C49 0.027(4) 0.030(4) 0.034(4) 0.002(3) 0.006(3) 0.004(3) C50 0.037(5) 0.056(5) 0.048(5) -0.011(4) 0.002(4) 0.001(4) C51 0.029(5) 0.064(6) 0.089(7) 0.005(5) 0.006(5) -0.006(4) C52 0.034(5) 0.074(7) 0.112(9) 0.029(7) 0.029(6) 0.002(5) C53 0.069(8) 0.109(9) 0.064(7) 0.031(6) 0.038(6) 0.010(6) C54 0.049(5) 0.070(6) 0.035(4) 0.005(4) 0.013(4) 0.005(4) C55 0.031(4) 0.021(3) 0.027(3) -0.002(3) -0.003(3) 0.006(3) C56 0.036(4) 0.034(4) 0.024(3) 0.001(3) -0.003(3) 0.005(3) C57 0.035(4) 0.031(4) 0.038(4) -0.010(3) -0.007(3) 0.005(3) C58 0.064(6) 0.028(4) 0.046(5) 0.007(3) -0.008(4) 0.003(4) C59 0.115(9) 0.051(6) 0.031(4) 0.013(4) 0.010(5) 0.021(5) C60 0.089(7) 0.038(5) 0.028(4) 0.003(3) 0.013(4) 0.018(4) O1S 0.044(3) 0.055(4) 0.050(3) 0.001(3) -0.003(3) 0.009(3) C1S 0.060(6) 0.086(8) 0.054(6) 0.000(5) -0.003(5) 0.008(5) O2S 0.060(5) 0.065(5) 0.114(6) 0.010(4) 0.016(4) 0.001(3) C2S 0.042(6) 0.049(6) 0.162(12) 0.023(7) 0.032(7) 0.006(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 N1 2.087(5) . ? Au1 P1 2.2452(17) . ? Au1 Au2 2.8638(4) . ? Au2 P2 2.2820(17) . ? Au2 S1 2.3196(18) . ? Au2 Au3 2.9235(4) . ? Au3 P4 2.2867(17) . ? Au3 S2 2.3259(19) . ? Au3 Au4 2.8634(4) . ? Au4 N3 2.078(6) . ? Au4 P3 2.2251(18) . ? S1 C1 1.759(7) . ? S2 C31 1.761(7) . ? P1 C7 1.818(7) . ? P1 C13 1.814(7) . ? P1 C6 1.828(7) . ? P2 C19 1.809(7) . ? P2 C25 1.820(6) . ? P2 C6 1.831(7) . ? P3 C43 1.808(7) . ? P3 C37 1.819(6) . ? P3 C36 1.835(6) . ? P4 C49 1.819(7) . ? P4 C55 1.827(6) . ? P4 C36 1.840(6) . ? N1 C1 1.354(8) . ? N1 C4 1.397(8) . ? N2 C1 1.328(8) . ? N2 C2 1.362(9) . ? N3 C31 1.349(9) . ? N3 C34 1.383(9) . ? N4 C32 1.365(10) . ? N4 C31 1.351(9) . ? O1 C4 1.246(8) . ? O2 C34 1.232(9) . ? C2 C3 1.349(10) . ? C2 C5 1.504(10) . ? C3 C4 1.424(10) . ? C7 C12 1.381(10) . ? C7 C8 1.386(9) . ? C8 C9 1.384(10) . ? C9 C10 1.382(11) . ? C10 C11 1.375(10) . ? C11 C12 1.376(10) . ? C13 C18 1.378(10) . ? C13 C14 1.394(10) . ? C14 C15 1.371(11) . ? C15 C16 1.374(12) . ? C16 C17 1.396(12) . ? C17 C18 1.391(11) . ? C19 C24 1.342(12) . ? C19 C20 1.386(11) . ? C20 C21 1.392(13) . ? C21 C22 1.331(17) . ? C22 C23 1.349(18) . ? C23 C24 1.382(15) . ? C25 C30 1.396(9) . ? C25 C26 1.382(10) . ? C26 C27 1.395(9) . ? C27 C28 1.374(10) . ? C28 C29 1.379(10) . ? C29 C30 1.378(9) . ? C32 C33 1.366(12) . ? C32 C35 1.500(11) . ? C33 C34 1.423(11) . ? C37 C42 1.379(9) . ? C37 C38 1.390(9) . ? C38 C39 1.384(9) . ? C39 C40 1.392(10) . ? C40 C41 1.384(10) . ? C41 C42 1.397(10) . ? C43 C44 1.388(10) . ? C43 C48 1.401(10) . ? C44 C45 1.398(10) . ? C45 C46 1.378(12) . ? C46 C47 1.382(12) . ? C47 C48 1.389(10) . ? C49 C50 1.388(10) . ? C49 C54 1.387(10) . ? C50 C51 1.370(11) . ? C51 C52 1.380(14) . ? C52 C53 1.335(15) . ? C53 C54 1.397(13) . ? C55 C56 1.382(9) . ? C55 C60 1.378(10) . ? C56 C57 1.392(9) . ? C57 C58 1.375(10) . ? C58 C59 1.356(11) . ? C59 C60 1.395(11) . ? O1S C1S 1.414(11) . ? O2S C2S 1.417(11) . ? O3S C3S 1.354(19) . ? 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 N1 Au1 P1 178.53(15) . . ? N1 Au1 Au2 89.57(15) . . ? P1 Au1 Au2 90.99(4) . . ? P2 Au2 S1 174.84(7) . . ? P2 Au2 Au1 94.28(4) . . ? S1 Au2 Au1 85.97(4) . . ? P2 Au2 Au3 96.19(4) . . ? S1 Au2 Au3 86.20(5) . . ? Au1 Au2 Au3 148.344(12) . . ? P4 Au3 S2 175.75(7) . . ? P4 Au3 Au4 92.91(4) . . ? S2 Au3 Au4 86.19(5) . . ? P4 Au3 Au2 93.76(4) . . ? S2 Au3 Au2 89.31(5) . . ? Au4 Au3 Au2 145.484(13) . . ? N3 Au4 P3 173.18(16) . . ? N3 Au4 Au3 89.05(15) . . ? P3 Au4 Au3 92.80(4) . . ? C1 S1 Au2 113.0(2) . . ? C31 S2 Au3 111.2(2) . . ? C7 P1 C13 106.9(3) . . ? C7 P1 C6 102.7(3) . . ? C13 P1 C6 108.4(3) . . ? C7 P1 Au1 112.8(2) . . ? C13 P1 Au1 114.0(2) . . ? C6 P1 Au1 111.3(2) . . ? C19 P2 C25 104.7(3) . . ? C19 P2 C6 106.9(3) . . ? C25 P2 C6 104.4(3) . . ? C19 P2 Au2 111.0(3) . . ? C25 P2 Au2 118.9(2) . . ? C6 P2 Au2 110.1(2) . . ? C43 P3 C37 107.6(3) . . ? C43 P3 C36 106.2(3) . . ? C37 P3 C36 103.9(3) . . ? C43 P3 Au4 116.5(2) . . ? C37 P3 Au4 111.0(2) . . ? C36 P3 Au4 110.9(2) . . ? C49 P4 C55 101.1(3) . . ? C49 P4 C36 107.7(3) . . ? C55 P4 C36 103.1(3) . . ? C49 P4 Au3 112.6(2) . . ? C55 P4 Au3 121.4(2) . . ? C36 P4 Au3 109.8(2) . . ? C1 N1 C4 119.3(6) . . ? C1 N1 Au1 126.8(4) . . ? C4 N1 Au1 113.7(4) . . ? C1 N2 C2 116.6(6) . . ? C31 N3 C34 121.0(6) . . ? C31 N3 Au4 127.3(5) . . ? C34 N3 Au4 111.7(5) . . ? C32 N4 C31 116.8(7) . . ? N2 C1 N1 124.8(6) . . ? N2 C1 S1 112.9(5) . . ? N1 C1 S1 122.3(5) . . ? C3 C2 N2 123.1(6) . . ? C3 C2 C5 121.9(7) . . ? N2 C2 C5 115.0(7) . . ? C2 C3 C4 119.8(7) . . ? O1 C4 N1 118.2(6) . . ? O1 C4 C3 125.5(7) . . ? N1 C4 C3 116.3(6) . . ? P2 C6 P1 115.2(3) . . ? C12 C7 C8 119.9(6) . . ? C12 C7 P1 116.9(5) . . ? C8 C7 P1 123.1(6) . . ? C9 C8 C7 120.0(7) . . ? C10 C9 C8 119.8(7) . . ? C9 C10 C11 119.8(7) . . ? C12 C11 C10 120.8(8) . . ? C11 C12 C7 119.8(7) . . ? C18 C13 C14 119.0(7) . . ? C18 C13 P1 117.9(5) . . ? C14 C13 P1 123.0(6) . . ? C15 C14 C13 120.2(8) . . ? C16 C15 C14 120.6(8) . . ? C15 C16 C17 120.5(8) . . ? C18 C17 C16 118.2(8) . . ? C13 C18 C17 121.5(8) . . ? C24 C19 C20 118.9(8) . . ? C24 C19 P2 119.9(7) . . ? C20 C19 P2 121.0(6) . . ? C21 C20 C19 118.6(10) . . ? C22 C21 C20 121.7(11) . . ? C21 C22 C23 119.2(11) . . ? C22 C23 C24 120.5(12) . . ? C19 C24 C23 120.9(11) . . ? C30 C25 C26 118.8(6) . . ? C30 C25 P2 118.4(5) . . ? C26 C25 P2 122.9(5) . . ? C25 C26 C27 120.4(7) . . ? C28 C27 C26 120.3(7) . . ? C27 C28 C29 119.4(7) . . ? C30 C29 C28 120.8(7) . . ? C29 C30 C25 120.3(7) . . ? N3 C31 N4 123.7(6) . . ? N3 C31 S2 122.8(5) . . ? N4 C31 S2 113.5(5) . . ? N4 C32 C33 122.4(7) . . ? N4 C32 C35 116.1(8) . . ? C33 C32 C35 121.6(8) . . ? C32 C33 C34 120.0(7) . . ? O2 C34 N3 118.0(7) . . ? O2 C34 C33 125.9(7) . . ? N3 C34 C33 116.1(7) . . ? P3 C36 P4 114.5(3) . . ? C42 C37 C38 118.9(6) . . ? C42 C37 P3 123.5(5) . . ? C38 C37 P3 117.5(5) . . ? C37 C38 C39 121.8(6) . . ? C40 C39 C38 118.4(7) . . ? C39 C40 C41 120.9(7) . . ? C40 C41 C42 119.4(7) . . ? C37 C42 C41 120.6(6) . . ? C44 C43 C48 119.6(7) . . ? C44 C43 P3 122.2(5) . . ? C48 C43 P3 118.1(5) . . ? C43 C44 C45 120.5(7) . . ? C46 C45 C44 119.1(8) . . ? C47 C46 C45 121.0(8) . . ? C46 C47 C48 120.1(7) . . ? C47 C48 C43 119.6(7) . . ? C50 C49 C54 119.4(7) . . ? C50 C49 P4 121.0(6) . . ? C54 C49 P4 119.5(6) . . ? C49 C50 C51 120.4(8) . . ? C50 C51 C52 120.1(9) . . ? C53 C52 C51 119.7(9) . . ? C52 C53 C54 122.1(9) . . ? C49 C54 C53 118.2(9) . . ? C56 C55 C60 118.9(6) . . ? C56 C55 P4 118.1(5) . . ? C60 C55 P4 122.9(5) . . ? C55 C56 C57 120.8(6) . . ? C58 C57 C56 119.1(7) . . ? C59 C58 C57 120.7(7) . . ? C58 C59 C60 120.3(8) . . ? C55 C60 C59 120.0(7) . . ? _diffrn_measured_fraction_theta_max 0.949 _diffrn_reflns_theta_full 28.27 _diffrn_measured_fraction_theta_full 0.949 _refine_diff_density_max 1.183 _refine_diff_density_min -0.858 _refine_diff_density_rms 0.161 #===END