####################################################################### # # Cambridge Crystallographic Data Centre # CCDC # ####################################################################### # # This CIF contains data from an original supplementary publication # deposited with the CCDC, and may include chemical, crystal, # experimental, refinement, atomic coordinates, # anisotropic displacement parameters and molecular geometry data, # as required by the journal to which it was submitted. # # This CIF is provided on the understanding that it is used for bona # fide research purposes only. It may contain copyright material # of the CCDC or of third parties, and may not be copied or further # disseminated in any form, whether machine-readable or not, # except for the purpose of generating routine backup copies # on your local computer system. # # For further information on the CCDC, data deposition and # data retrieval see: # www.ccdc.cam.ac.uk # # Bona fide researchers may freely download Mercury and enCIFer # from this site to visualise CIF-encoded structures and # to carry out CIF format checking respectively. # ####################################################################### data_drab64 _database_code_depnum_ccdc_archive 'CCDC 270369' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C44 H72 Ag2 B2 Cl4 N12 S6' _chemical_formula_weight 1340.66 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' B B 0.0013 0.0007 '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' Ag Ag -0.8971 1.1015 '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' N N 0.0061 0.0033 '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 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 11.1232(6) _cell_length_b 11.1843(6) _cell_length_c 13.7964(8) _cell_angle_alpha 95.4430(10) _cell_angle_beta 112.8110(10) _cell_angle_gamma 106.6360(10) _cell_volume 1474.14(14) _cell_formula_units_Z 1 _cell_measurement_temperature 100(2) _cell_measurement_reflns_used 8203 _cell_measurement_theta_min 2.56 _cell_measurement_theta_max 27.49 _exptl_crystal_description Block _exptl_crystal_colour Cololess _exptl_crystal_size_max 0.15 _exptl_crystal_size_mid 0.10 _exptl_crystal_size_min 0.02 _exptl_crystal_density_meas 0 _exptl_crystal_density_diffrn 1.510 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 688 _exptl_absorpt_coefficient_mu 1.101 _exptl_absorpt_correction_type Multi-scan _exptl_absorpt_correction_T_min 0.790 _exptl_absorpt_correction_T_max 1.000 _exptl_absorpt_process_details SADABS _exptl_special_details ; ? ; _diffrn_ambient_temperature 100(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 11677 _diffrn_reflns_av_R_equivalents 0.0190 _diffrn_reflns_av_sigmaI/netI 0.0326 _diffrn_reflns_limit_h_min -14 _diffrn_reflns_limit_h_max 14 _diffrn_reflns_limit_k_min -14 _diffrn_reflns_limit_k_max 14 _diffrn_reflns_limit_l_min -17 _diffrn_reflns_limit_l_max 17 _diffrn_reflns_theta_min 1.65 _diffrn_reflns_theta_max 27.50 _reflns_number_total 6235 _reflns_number_gt 5635 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Bruker SMART' _computing_cell_refinement 'Bruker SMART' _computing_data_reduction 'Bruker SAINT' _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^)+(0.0443P)^2^+0.5179P] 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 6235 _refine_ls_number_parameters 471 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0383 _refine_ls_R_factor_gt 0.0331 _refine_ls_wR_factor_ref 0.0808 _refine_ls_wR_factor_gt 0.0785 _refine_ls_goodness_of_fit_ref 1.095 _refine_ls_restrained_S_all 1.095 _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 Ag1 Ag 0.923869(18) 0.582155(17) 0.535992(15) 0.01801(7) Uani 1 1 d . . . S1 S 0.92416(6) 0.36582(5) 0.58929(5) 0.01528(12) Uani 1 1 d . . . S2 S 0.72019(6) 0.61933(6) 0.39075(5) 0.01837(13) Uani 1 1 d . . . S3 S 0.94681(7) 0.22935(6) 0.29688(5) 0.02112(14) Uani 1 1 d . . . B1 B 0.7126(3) 0.3197(3) 0.3320(2) 0.0151(5) Uani 1 1 d . . . N1 N 0.7174(2) 0.21207(19) 0.39458(16) 0.0165(4) Uani 1 1 d . . . N2 N 0.7835(2) 0.10530(19) 0.51898(17) 0.0168(4) Uani 1 1 d . . . N3 N 0.5848(2) 0.35814(19) 0.31973(16) 0.0153(4) Uani 1 1 d . . . N4 N 0.4435(2) 0.46636(19) 0.30269(16) 0.0159(4) Uani 1 1 d . . . N5 N 0.6946(2) 0.26341(19) 0.21716(16) 0.0163(4) Uani 1 1 d . . . N6 N 0.7395(2) 0.17785(19) 0.09024(16) 0.0171(4) Uani 1 1 d . . . C1 C 0.8048(2) 0.2253(2) 0.49868(19) 0.0143(5) Uani 1 1 d . . . C2 C 0.6432(3) 0.0820(2) 0.3489(2) 0.0229(6) Uani 1 1 d . . . C3 C 0.6826(3) 0.0166(3) 0.4240(2) 0.0239(6) Uani 1 1 d . . . C4 C 0.8622(3) 0.0696(2) 0.6213(2) 0.0179(5) Uani 1 1 d . . . C5 C 0.8482(3) 0.1385(3) 0.7151(2) 0.0250(6) Uani 1 1 d . . . C6 C 1.0136(3) 0.1038(3) 0.6405(2) 0.0229(5) Uani 1 1 d . . . C7 C 0.7976(3) -0.0750(3) 0.6077(3) 0.0259(6) Uani 1 1 d . . . C8 C 0.5802(2) 0.4790(2) 0.33546(19) 0.0151(5) Uani 1 1 d . . . C9 C 0.4496(3) 0.2710(2) 0.2819(2) 0.0196(5) Uani 1 1 d . . . C10 C 0.3638(3) 0.3362(2) 0.2711(2) 0.0208(5) Uani 1 1 d . . . C11 C 0.3850(3) 0.5723(2) 0.3033(2) 0.0191(5) Uani 1 1 d . . . C12 C 0.2264(3) 0.5136(3) 0.2457(2) 0.0242(6) Uani 1 1 d . . . C13 C 0.4317(3) 0.6375(3) 0.4208(2) 0.0239(6) Uani 1 1 d . . . C14 C 0.4331(3) 0.6655(3) 0.2404(2) 0.0254(6) Uani 1 1 d . . . C15 C 0.7918(3) 0.2247(2) 0.1998(2) 0.0175(5) Uani 1 1 d . . . C16 C 0.5839(3) 0.2441(3) 0.1183(2) 0.0189(5) Uani 1 1 d . . . C17 C 0.6102(3) 0.1920(3) 0.0405(2) 0.0205(5) Uani 1 1 d . . . C18 C 0.8041(3) 0.1181(2) 0.0316(2) 0.0207(5) Uani 1 1 d . . . C19 C 0.9384(3) 0.2181(3) 0.0443(3) 0.0317(7) Uani 1 1 d . . . C20 C 0.8289(4) 0.0026(3) 0.0754(2) 0.0299(6) Uani 1 1 d . . . C21 C 0.7027(3) 0.0693(3) -0.0879(2) 0.0246(6) Uani 1 1 d . . . C1S C 0.2341(4) 0.4306(3) 0.8585(3) 0.0397(8) Uani 1 1 d . . . Cl1A Cl 0.1368(10) 0.4605(9) 0.9254(7) 0.079(2) Uani 0.488(10) 1 d P A 2 Cl2A Cl 0.3620(7) 0.3735(9) 0.9291(3) 0.090(2) Uani 0.488(10) 1 d P A 2 Cl1S Cl 0.1343(7) 0.4891(4) 0.9079(5) 0.0430(10) Uani 0.512(10) 1 d P A 1 Cl2S Cl 0.2812(7) 0.3147(3) 0.9231(3) 0.0822(17) Uani 0.512(10) 1 d P A 1 H1 H 0.810(3) 0.397(2) 0.3729(19) 0.007(6) Uiso 1 1 d . . . H2 H 0.586(4) 0.054(3) 0.282(3) 0.032(9) Uiso 1 1 d . . . H3 H 0.658(3) -0.063(3) 0.424(3) 0.029(8) Uiso 1 1 d . . . H5A H 0.895(3) 0.112(3) 0.779(3) 0.023(8) Uiso 1 1 d . . . H5B H 0.886(3) 0.233(3) 0.728(2) 0.023(8) Uiso 1 1 d . . . H5C H 0.758(4) 0.117(3) 0.698(3) 0.028(8) Uiso 1 1 d . . . H6A H 1.019(4) 0.056(3) 0.586(3) 0.037(9) Uiso 1 1 d . . . H6B H 1.066(4) 0.091(3) 0.708(3) 0.043(10) Uiso 1 1 d . . . H6C H 1.058(3) 0.193(3) 0.645(2) 0.021(7) Uiso 1 1 d . . . H7A H 0.838(3) -0.095(3) 0.671(3) 0.024(8) Uiso 1 1 d . . . H7B H 0.800(3) -0.125(3) 0.547(3) 0.027(8) Uiso 1 1 d . . . H7C H 0.699(3) -0.097(3) 0.591(2) 0.024(8) Uiso 1 1 d . . . H9 H 0.427(3) 0.182(3) 0.269(2) 0.026(8) Uiso 1 1 d . . . H10 H 0.272(4) 0.311(3) 0.250(3) 0.030(8) Uiso 1 1 d . . . H12A H 0.189(3) 0.584(3) 0.242(3) 0.034(9) Uiso 1 1 d . . . H12B H 0.196(3) 0.470(3) 0.168(2) 0.021(7) Uiso 1 1 d . . . H12C H 0.188(3) 0.453(3) 0.288(2) 0.022(7) Uiso 1 1 d . . . H13A H 0.525(3) 0.670(3) 0.456(3) 0.025(8) Uiso 1 1 d . . . H13B H 0.390(3) 0.578(3) 0.453(3) 0.031(9) Uiso 1 1 d . . . H13C H 0.402(3) 0.707(3) 0.421(2) 0.025(8) Uiso 1 1 d . . . H14A H 0.392(4) 0.730(3) 0.241(3) 0.037(9) Uiso 1 1 d . . . H14B H 0.396(3) 0.621(3) 0.167(3) 0.021(7) Uiso 1 1 d . . . H14C H 0.530(4) 0.704(3) 0.272(3) 0.030(8) Uiso 1 1 d . . . H16 H 0.511(3) 0.270(2) 0.112(2) 0.010(6) Uiso 1 1 d . . . H17 H 0.560(3) 0.168(3) -0.030(2) 0.017(7) Uiso 1 1 d . . . H19A H 0.925(4) 0.282(4) 0.015(3) 0.038(10) Uiso 1 1 d . . . H19B H 0.978(4) 0.185(3) 0.008(3) 0.031(9) Uiso 1 1 d . . . H19C H 0.997(3) 0.249(3) 0.117(3) 0.030(8) Uiso 1 1 d . . . H20A H 0.743(4) -0.059(3) 0.067(3) 0.037(9) Uiso 1 1 d . . . H20B H 0.857(4) -0.036(3) 0.031(3) 0.035(9) Uiso 1 1 d . . . H20C H 0.888(4) 0.025(3) 0.146(3) 0.037(9) Uiso 1 1 d . . . H21A H 0.688(3) 0.136(3) -0.120(3) 0.029(8) Uiso 1 1 d . . . H21B H 0.744(3) 0.024(3) -0.122(3) 0.034(9) Uiso 1 1 d . . . H21C H 0.619(3) 0.008(3) -0.098(2) 0.026(8) 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 Ag1 0.01384(10) 0.01631(10) 0.01891(11) 0.00091(7) 0.00343(7) 0.00455(7) S1 0.0140(3) 0.0138(3) 0.0142(3) 0.0015(2) 0.0037(2) 0.0034(2) S2 0.0109(3) 0.0140(3) 0.0251(3) 0.0035(2) 0.0040(2) 0.0028(2) S3 0.0179(3) 0.0228(3) 0.0167(3) -0.0022(2) 0.0001(2) 0.0113(3) B1 0.0150(13) 0.0145(12) 0.0145(13) 0.0035(10) 0.0037(10) 0.0072(11) N1 0.0140(10) 0.0132(9) 0.0162(10) 0.0011(8) 0.0031(8) 0.0018(8) N2 0.0163(10) 0.0133(9) 0.0202(11) 0.0055(8) 0.0070(8) 0.0052(8) N3 0.0128(10) 0.0140(9) 0.0164(10) 0.0023(8) 0.0047(8) 0.0035(8) N4 0.0108(9) 0.0171(10) 0.0184(10) 0.0029(8) 0.0059(8) 0.0041(8) N5 0.0137(10) 0.0171(10) 0.0148(10) 0.0023(8) 0.0031(8) 0.0057(8) N6 0.0133(10) 0.0179(10) 0.0158(10) 0.0021(8) 0.0034(8) 0.0040(8) C1 0.0133(11) 0.0137(11) 0.0158(11) 0.0032(9) 0.0063(9) 0.0048(9) C2 0.0228(13) 0.0158(12) 0.0181(13) -0.0023(10) 0.0008(11) 0.0030(11) C3 0.0223(13) 0.0148(12) 0.0254(14) 0.0023(11) 0.0042(11) 0.0029(11) C4 0.0170(12) 0.0180(12) 0.0186(12) 0.0082(10) 0.0059(10) 0.0071(10) C5 0.0315(16) 0.0288(15) 0.0238(14) 0.0129(12) 0.0168(12) 0.0143(13) C6 0.0193(13) 0.0227(13) 0.0296(15) 0.0096(12) 0.0104(11) 0.0105(11) C7 0.0265(15) 0.0200(13) 0.0284(15) 0.0116(12) 0.0080(12) 0.0078(12) C8 0.0132(11) 0.0174(11) 0.0140(11) 0.0047(9) 0.0053(9) 0.0051(10) C9 0.0149(12) 0.0159(12) 0.0220(13) 0.0005(10) 0.0058(10) 0.0012(10) C10 0.0126(12) 0.0199(12) 0.0236(13) 0.0008(10) 0.0066(10) 0.0002(10) C11 0.0132(12) 0.0189(12) 0.0241(13) 0.0029(10) 0.0060(10) 0.0079(10) C12 0.0144(12) 0.0271(14) 0.0277(15) 0.0025(12) 0.0063(11) 0.0080(11) C13 0.0186(13) 0.0270(14) 0.0244(14) 0.0006(12) 0.0075(11) 0.0100(12) C14 0.0209(14) 0.0272(14) 0.0296(15) 0.0122(12) 0.0084(12) 0.0122(12) C15 0.0166(12) 0.0124(11) 0.0193(12) 0.0026(9) 0.0044(10) 0.0040(10) C16 0.0117(11) 0.0246(13) 0.0174(12) 0.0048(10) 0.0025(9) 0.0075(10) C17 0.0155(12) 0.0263(13) 0.0138(12) 0.0039(10) 0.0015(10) 0.0061(11) C18 0.0194(12) 0.0228(13) 0.0180(12) 0.0009(10) 0.0076(10) 0.0067(11) C19 0.0225(15) 0.0334(17) 0.0330(17) -0.0048(14) 0.0150(13) 0.0009(13) C20 0.0418(18) 0.0273(15) 0.0200(15) 0.0011(12) 0.0099(13) 0.0177(14) C21 0.0225(14) 0.0289(15) 0.0183(13) 0.0022(12) 0.0082(11) 0.0053(13) C1S 0.0439(19) 0.0408(18) 0.0445(19) 0.0209(15) 0.0202(16) 0.0241(16) Cl1A 0.054(2) 0.132(5) 0.043(2) -0.003(3) 0.0232(15) 0.026(4) Cl2A 0.070(3) 0.155(6) 0.0634(18) 0.041(2) 0.0160(18) 0.079(4) Cl1S 0.0376(14) 0.0390(13) 0.042(2) -0.0052(11) 0.0155(15) 0.0066(10) Cl2S 0.075(3) 0.0388(14) 0.0933(19) 0.0234(12) -0.0129(16) 0.0312(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 Ag1 S2 2.5492(7) . ? Ag1 S3 2.5691(6) 2_766 ? Ag1 S1 2.5952(6) . ? Ag1 S1 2.8419(6) 2_766 ? Ag1 Ag1 3.1578(4) 2_766 ? S1 C1 1.715(2) . ? S1 Ag1 2.8419(6) 2_766 ? S2 C8 1.710(2) . ? S3 C15 1.707(3) . ? S3 Ag1 2.5691(6) 2_766 ? B1 N1 1.547(3) . ? B1 N3 1.552(3) . ? B1 N5 1.562(3) . ? B1 H1 1.07(2) . ? N1 C1 1.351(3) . ? N1 C2 1.389(3) . ? N2 C1 1.370(3) . ? N2 C3 1.391(3) . ? N2 C4 1.506(3) . ? N3 C8 1.368(3) . ? N3 C9 1.393(3) . ? N4 C8 1.367(3) . ? N4 C10 1.392(3) . ? N4 C11 1.507(3) . ? N5 C15 1.364(3) . ? N5 C16 1.384(3) . ? N6 C15 1.376(3) . ? N6 C17 1.396(3) . ? N6 C18 1.498(3) . ? C2 C3 1.334(4) . ? C2 H2 0.86(3) . ? C3 H3 0.85(3) . ? C4 C6 1.522(4) . ? C4 C5 1.527(4) . ? C4 C7 1.529(4) . ? C5 H5A 0.96(3) . ? C5 H5B 0.99(3) . ? C5 H5C 0.89(3) . ? C6 H6A 0.91(4) . ? C6 H6B 0.94(4) . ? C6 H6C 0.96(3) . ? C7 H7A 0.89(3) . ? C7 H7B 0.97(3) . ? C7 H7C 0.98(3) . ? C9 C10 1.331(4) . ? C9 H9 0.93(3) . ? C10 H10 0.89(3) . ? C11 C12 1.526(3) . ? C11 C13 1.528(4) . ? C11 C14 1.529(4) . ? C12 H12A 0.99(3) . ? C12 H12B 1.01(3) . ? C12 H12C 1.04(3) . ? C13 H13A 0.90(3) . ? C13 H13B 0.94(3) . ? C13 H13C 0.93(3) . ? C14 H14A 0.97(4) . ? C14 H14B 0.95(3) . ? C14 H14C 0.93(3) . ? C16 C17 1.341(4) . ? C16 H16 0.91(3) . ? C17 H17 0.88(3) . ? C18 C19 1.522(4) . ? C18 C21 1.524(4) . ? C18 C20 1.528(4) . ? C19 H19A 0.87(4) . ? C19 H19B 0.90(4) . ? C19 H19C 0.93(3) . ? C20 H20A 0.96(4) . ? C20 H20B 0.91(4) . ? C20 H20C 0.89(4) . ? C21 H21A 0.93(3) . ? C21 H21B 0.97(3) . ? C21 H21C 0.94(3) . ? C1S Cl2A 1.715(4) . ? C1S Cl2S 1.731(4) . ? C1S Cl1S 1.746(8) . ? C1S Cl1A 1.750(10) . ? 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 S2 Ag1 S3 111.07(2) . 2_766 ? S2 Ag1 S1 126.09(2) . . ? S3 Ag1 S1 111.44(2) 2_766 . ? S2 Ag1 S1 89.80(2) . 2_766 ? S3 Ag1 S1 105.21(2) 2_766 2_766 ? S1 Ag1 S1 109.153(16) . 2_766 ? S2 Ag1 Ag1 118.747(17) . 2_766 ? S3 Ag1 Ag1 122.449(17) 2_766 2_766 ? S1 Ag1 Ag1 58.227(14) . 2_766 ? S1 Ag1 Ag1 50.926(13) 2_766 2_766 ? C1 S1 Ag1 119.10(8) . . ? C1 S1 Ag1 93.23(8) . 2_766 ? Ag1 S1 Ag1 70.847(16) . 2_766 ? C8 S2 Ag1 109.08(9) . . ? C15 S3 Ag1 117.83(9) . 2_766 ? N1 B1 N3 109.8(2) . . ? N1 B1 N5 107.07(19) . . ? N3 B1 N5 108.78(19) . . ? N1 B1 H1 108.4(13) . . ? N3 B1 H1 113.6(13) . . ? N5 B1 H1 109.0(13) . . ? C1 N1 C2 108.0(2) . . ? C1 N1 B1 126.5(2) . . ? C2 N1 B1 125.1(2) . . ? C1 N2 C3 108.1(2) . . ? C1 N2 C4 127.6(2) . . ? C3 N2 C4 124.0(2) . . ? C8 N3 C9 107.8(2) . . ? C8 N3 B1 127.9(2) . . ? C9 N3 B1 124.2(2) . . ? C8 N4 C10 108.4(2) . . ? C8 N4 C11 127.3(2) . . ? C10 N4 C11 124.3(2) . . ? C15 N5 C16 108.6(2) . . ? C15 N5 B1 123.3(2) . . ? C16 N5 B1 128.1(2) . . ? C15 N6 C17 108.0(2) . . ? C15 N6 C18 127.5(2) . . ? C17 N6 C18 124.5(2) . . ? N1 C1 N2 107.7(2) . . ? N1 C1 S1 126.64(18) . . ? N2 C1 S1 125.65(18) . . ? C3 C2 N1 108.8(2) . . ? C3 C2 H2 129(2) . . ? N1 C2 H2 122(2) . . ? C2 C3 N2 107.4(2) . . ? C2 C3 H3 134(2) . . ? N2 C3 H3 119(2) . . ? N2 C4 C6 108.8(2) . . ? N2 C4 C5 109.4(2) . . ? C6 C4 C5 112.1(2) . . ? N2 C4 C7 108.8(2) . . ? C6 C4 C7 109.5(2) . . ? C5 C4 C7 108.2(2) . . ? C4 C5 H5A 108.9(18) . . ? C4 C5 H5B 113.3(17) . . ? H5A C5 H5B 110(3) . . ? C4 C5 H5C 108(2) . . ? H5A C5 H5C 111(3) . . ? H5B C5 H5C 106(3) . . ? C4 C6 H6A 110(2) . . ? C4 C6 H6B 109(2) . . ? H6A C6 H6B 112(3) . . ? C4 C6 H6C 113.5(18) . . ? H6A C6 H6C 108(3) . . ? H6B C6 H6C 104(3) . . ? C4 C7 H7A 109(2) . . ? C4 C7 H7B 112.5(18) . . ? H7A C7 H7B 114(3) . . ? C4 C7 H7C 108.9(18) . . ? H7A C7 H7C 107(3) . . ? H7B C7 H7C 106(3) . . ? N4 C8 N3 107.3(2) . . ? N4 C8 S2 126.48(19) . . ? N3 C8 S2 126.18(18) . . ? C10 C9 N3 108.6(2) . . ? C10 C9 H9 127.8(19) . . ? N3 C9 H9 123.6(19) . . ? C9 C10 N4 107.8(2) . . ? C9 C10 H10 132(2) . . ? N4 C10 H10 120(2) . . ? N4 C11 C12 108.6(2) . . ? N4 C11 C13 108.3(2) . . ? C12 C11 C13 109.9(2) . . ? N4 C11 C14 109.5(2) . . ? C12 C11 C14 107.9(2) . . ? C13 C11 C14 112.6(2) . . ? C11 C12 H12A 108.1(19) . . ? C11 C12 H12B 109.5(17) . . ? H12A C12 H12B 106(2) . . ? C11 C12 H12C 110.7(17) . . ? H12A C12 H12C 109(2) . . ? H12B C12 H12C 113(2) . . ? C11 C13 H13A 110(2) . . ? C11 C13 H13B 109(2) . . ? H13A C13 H13B 113(3) . . ? C11 C13 H13C 108.0(19) . . ? H13A C13 H13C 107(3) . . ? H13B C13 H13C 110(3) . . ? C11 C14 H14A 107(2) . . ? C11 C14 H14B 109.1(17) . . ? H14A C14 H14B 107(3) . . ? C11 C14 H14C 111(2) . . ? H14A C14 H14C 110(3) . . ? H14B C14 H14C 112(3) . . ? N5 C15 N6 107.2(2) . . ? N5 C15 S3 126.15(19) . . ? N6 C15 S3 126.61(19) . . ? C17 C16 N5 108.4(2) . . ? C17 C16 H16 129.7(16) . . ? N5 C16 H16 121.8(16) . . ? C16 C17 N6 107.8(2) . . ? C16 C17 H17 130.6(19) . . ? N6 C17 H17 121.6(19) . . ? N6 C18 C19 109.4(2) . . ? N6 C18 C21 109.0(2) . . ? C19 C18 C21 109.5(2) . . ? N6 C18 C20 109.1(2) . . ? C19 C18 C20 112.1(3) . . ? C21 C18 C20 107.7(2) . . ? C18 C19 H19A 113(2) . . ? C18 C19 H19B 111(2) . . ? H19A C19 H19B 102(3) . . ? C18 C19 H19C 108(2) . . ? H19A C19 H19C 109(3) . . ? H19B C19 H19C 113(3) . . ? C18 C20 H20A 111(2) . . ? C18 C20 H20B 106(2) . . ? H20A C20 H20B 106(3) . . ? C18 C20 H20C 112(2) . . ? H20A C20 H20C 107(3) . . ? H20B C20 H20C 114(3) . . ? C18 C21 H21A 111(2) . . ? C18 C21 H21B 107(2) . . ? H21A C21 H21B 110(3) . . ? C18 C21 H21C 111.5(19) . . ? H21A C21 H21C 112(3) . . ? H21B C21 H21C 106(3) . . ? Cl2A C1S Cl2S 30.82(16) . . ? Cl2A C1S Cl1S 126.4(3) . . ? Cl2S C1S Cl1S 110.5(3) . . ? Cl2A C1S Cl1A 114.8(4) . . ? Cl2S C1S Cl1A 96.8(3) . . ? Cl1S C1S Cl1A 13.8(4) . . ? _diffrn_measured_fraction_theta_max 0.920 _diffrn_reflns_theta_full 27.50 _diffrn_measured_fraction_theta_full 0.920 _refine_diff_density_max 1.027 _refine_diff_density_min -0.379 _refine_diff_density_rms 0.088 data_drab65 _database_code_depnum_ccdc_archive 'CCDC 270370' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C39 H49 B Cu N6 P S3' _chemical_formula_weight 803.34 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' B B 0.0013 0.0007 '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' Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting Rhombohedral _symmetry_space_group_name_H-M R3 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-y, x-y, z' '-x+y, -x, z' 'x+2/3, y+1/3, z+1/3' '-y+2/3, x-y+1/3, z+1/3' '-x+y+2/3, -x+1/3, z+1/3' 'x+1/3, y+2/3, z+2/3' '-y+1/3, x-y+2/3, z+2/3' '-x+y+1/3, -x+2/3, z+2/3' _cell_length_a 16.2864(7) _cell_length_b 16.2864(7) _cell_length_c 12.9249(11) _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 120.00 _cell_volume 2969.0(3) _cell_formula_units_Z 3 _cell_measurement_temperature 213(2) _cell_measurement_reflns_used 4505 _cell_measurement_theta_min 2.50 _cell_measurement_theta_max 27.82 _exptl_crystal_description block _exptl_crystal_colour colorless _exptl_crystal_size_max 0.35 _exptl_crystal_size_mid 0.30 _exptl_crystal_size_min 0.25 _exptl_crystal_density_meas 0 _exptl_crystal_density_diffrn 1.348 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1266 _exptl_absorpt_coefficient_mu 0.787 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.705 _exptl_absorpt_correction_T_max 1.000 _exptl_absorpt_process_details SADABS _exptl_special_details ; ? ; _diffrn_ambient_temperature 213(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 6412 _diffrn_reflns_av_R_equivalents 0.0568 _diffrn_reflns_av_sigmaI/netI 0.0621 _diffrn_reflns_limit_h_min -21 _diffrn_reflns_limit_h_max 21 _diffrn_reflns_limit_k_min -21 _diffrn_reflns_limit_k_max 21 _diffrn_reflns_limit_l_min -16 _diffrn_reflns_limit_l_max 15 _diffrn_reflns_theta_min 2.14 _diffrn_reflns_theta_max 28.22 _reflns_number_total 2725 _reflns_number_gt 2613 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Bruker SMART' _computing_cell_refinement 'Bruker SMART' _computing_data_reduction 'Bruker SAINT' _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^)+(0.0586P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment mixed _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881' _refine_ls_abs_structure_Flack 0.458(14) _refine_ls_number_reflns 2725 _refine_ls_number_parameters 160 _refine_ls_number_restraints 1 _refine_ls_R_factor_all 0.0440 _refine_ls_R_factor_gt 0.0427 _refine_ls_wR_factor_ref 0.1000 _refine_ls_wR_factor_gt 0.0992 _refine_ls_goodness_of_fit_ref 1.036 _refine_ls_restrained_S_all 1.036 _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 Cu1 Cu 0.6667 0.3333 0.18853(4) 0.02939(16) Uani 1 3 d S . . P1 P 0.6667 0.3333 0.36040(10) 0.0266(2) Uani 1 3 d S . . S1 S 0.75983(5) 0.27547(5) 0.11441(5) 0.03207(17) Uani 1 1 d . . . N1 N 0.77182(15) 0.37475(15) -0.06043(18) 0.0275(5) Uani 1 1 d . . . N2 N 0.91046(16) 0.41935(16) 0.0099(2) 0.0304(5) Uani 1 1 d . . . B1 B 0.6667 0.3333 -0.0931(4) 0.0277(10) Uani 1 3 d S . . H1B H 0.6667 0.3333 -0.174(4) 0.012(11) Uiso 1 3 d S . . C1 C 0.81520(18) 0.35800(18) 0.0195(2) 0.0273(5) Uani 1 1 d . . . C2 C 0.8413(2) 0.4484(2) -0.1190(2) 0.0333(6) Uani 1 1 d . . . H2 H 0.8307 0.4745 -0.1788 0.040 Uiso 1 1 calc R . . C3 C 0.9255(2) 0.4756(2) -0.0763(3) 0.0349(6) Uani 1 1 d . . . H3 H 0.9844 0.5242 -0.1002 0.042 Uiso 1 1 calc R . . C4 C 0.9877(2) 0.4317(2) 0.0829(3) 0.0342(6) Uani 1 1 d . . . C5 C 0.9728(3) 0.4674(3) 0.1862(3) 0.0500(8) Uani 1 1 d . . . H5A H 0.9755 0.5277 0.1761 0.075 Uiso 1 1 calc R . . H5B H 1.0221 0.4755 0.2342 0.075 Uiso 1 1 calc R . . H5C H 0.9114 0.4217 0.2142 0.075 Uiso 1 1 calc R . . C6 C 0.9884(2) 0.3388(2) 0.0932(3) 0.0484(9) Uani 1 1 d . . . H6A H 0.9287 0.2907 0.1225 0.073 Uiso 1 1 calc R . . H6B H 1.0401 0.3481 0.1381 0.073 Uiso 1 1 calc R . . H6C H 0.9968 0.3184 0.0255 0.073 Uiso 1 1 calc R . . C7 C 1.0829(2) 0.5061(3) 0.0381(3) 0.0509(9) Uani 1 1 d . . . H7A H 1.0911 0.4862 -0.0300 0.076 Uiso 1 1 calc R . . H7B H 1.1336 0.5132 0.0832 0.076 Uiso 1 1 calc R . . H7C H 1.0844 0.5663 0.0326 0.076 Uiso 1 1 calc R . . C8 C 0.77760(19) 0.42285(19) 0.4204(2) 0.0286(5) Uani 1 1 d . . . C9 C 0.8273(3) 0.5103(3) 0.3744(3) 0.0529(9) Uani 1 1 d . . . H9 H 0.8024 0.5238 0.3153 0.063 Uiso 1 1 calc R . . C10 C 0.9141(3) 0.5793(3) 0.4143(3) 0.0627(11) Uani 1 1 d . . . H10 H 0.9476 0.6388 0.3821 0.075 Uiso 1 1 calc R . . C11 C 0.9507(2) 0.5604(3) 0.5006(3) 0.0489(9) Uani 1 1 d . . . H11 H 1.0106 0.6061 0.5256 0.059 Uiso 1 1 calc R . . C12 C 0.9007(3) 0.4758(3) 0.5500(4) 0.0602(12) Uani 1 1 d . . . H12 H 0.9243 0.4642 0.6112 0.072 Uiso 1 1 calc R . . C13 C 0.8142(3) 0.4062(2) 0.5094(4) 0.0538(10) Uani 1 1 d . . . H13 H 0.7804 0.3473 0.5430 0.065 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 Cu1 0.03093(19) 0.03093(19) 0.0263(3) 0.000 0.000 0.01547(10) P1 0.0257(3) 0.0257(3) 0.0286(6) 0.000 0.000 0.01284(16) S1 0.0319(3) 0.0341(3) 0.0349(4) 0.0116(3) 0.0074(3) 0.0199(3) N1 0.0273(10) 0.0272(11) 0.0279(12) 0.0066(9) 0.0046(8) 0.0134(9) N2 0.0262(10) 0.0311(11) 0.0348(13) 0.0022(9) 0.0009(9) 0.0150(9) B1 0.0286(15) 0.0286(15) 0.026(3) 0.000 0.000 0.0143(7) C1 0.0284(12) 0.0278(12) 0.0290(14) 0.0026(10) 0.0043(10) 0.0166(10) C2 0.0300(13) 0.0315(13) 0.0379(17) 0.0108(11) 0.0067(11) 0.0150(11) C3 0.0284(13) 0.0314(13) 0.0392(18) 0.0060(11) 0.0048(12) 0.0107(11) C4 0.0276(13) 0.0348(14) 0.0391(17) -0.0024(12) -0.0039(11) 0.0147(11) C5 0.055(2) 0.058(2) 0.0378(18) -0.0119(15) -0.0080(15) 0.0294(17) C6 0.0371(16) 0.0469(18) 0.068(3) -0.0009(16) -0.0124(15) 0.0262(15) C7 0.0266(14) 0.055(2) 0.059(2) -0.0016(17) -0.0065(14) 0.0118(14) C8 0.0267(12) 0.0274(12) 0.0296(15) -0.0050(10) -0.0011(10) 0.0118(10) C9 0.057(2) 0.0429(17) 0.0303(18) 0.0024(14) -0.0075(15) 0.0037(15) C10 0.059(2) 0.0447(19) 0.043(2) -0.0051(16) 0.0057(17) -0.0052(17) C11 0.0311(15) 0.0483(18) 0.058(2) -0.0195(17) -0.0045(14) 0.0129(14) C12 0.053(2) 0.0427(18) 0.083(3) -0.0060(19) -0.035(2) 0.0230(16) C13 0.052(2) 0.0343(15) 0.071(3) 0.0021(16) -0.0268(17) 0.0183(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 Cu1 P1 2.2214(14) . ? Cu1 S1 2.3533(7) 3_665 ? Cu1 S1 2.3534(7) . ? Cu1 S1 2.3534(7) 2_655 ? P1 C8 1.832(3) 2_655 ? P1 C8 1.832(3) . ? P1 C8 1.832(3) 3_665 ? S1 C1 1.707(3) . ? N1 C1 1.354(4) . ? N1 C2 1.391(4) . ? N1 B1 1.553(3) . ? N2 C1 1.368(3) . ? N2 C3 1.384(4) . ? N2 C4 1.503(4) . ? B1 N1 1.553(3) 2_655 ? B1 N1 1.553(3) 3_665 ? B1 H1B 1.05(5) . ? C2 C3 1.331(4) . ? C2 H2 0.9400 . ? C3 H3 0.9400 . ? C4 C6 1.524(4) . ? C4 C5 1.524(5) . ? C4 C7 1.526(4) . ? C5 H5A 0.9700 . ? C5 H5B 0.9700 . ? C5 H5C 0.9700 . ? C6 H6A 0.9700 . ? C6 H6B 0.9700 . ? C6 H6C 0.9700 . ? C7 H7A 0.9700 . ? C7 H7B 0.9700 . ? C7 H7C 0.9700 . ? C8 C9 1.373(4) . ? C8 C13 1.383(5) . ? C9 C10 1.392(5) . ? C9 H9 0.9400 . ? C10 C11 1.370(6) . ? C10 H10 0.9400 . ? C11 C12 1.359(6) . ? C11 H11 0.9400 . ? C12 C13 1.396(5) . ? C12 H12 0.9400 . ? C13 H13 0.9400 . ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag P1 Cu1 S1 114.02(2) . 3_665 ? P1 Cu1 S1 114.02(2) . . ? S1 Cu1 S1 104.56(2) 3_665 . ? P1 Cu1 S1 114.02(2) . 2_655 ? S1 Cu1 S1 104.56(2) 3_665 2_655 ? S1 Cu1 S1 104.56(2) . 2_655 ? C8 P1 C8 103.37(12) 2_655 . ? C8 P1 C8 103.37(12) 2_655 3_665 ? C8 P1 C8 103.37(11) . 3_665 ? C8 P1 Cu1 115.04(10) 2_655 . ? C8 P1 Cu1 115.04(10) . . ? C8 P1 Cu1 115.04(10) 3_665 . ? C1 S1 Cu1 99.78(9) . . ? C1 N1 C2 107.9(2) . . ? C1 N1 B1 133.9(3) . . ? C2 N1 B1 118.1(3) . . ? C1 N2 C3 108.5(2) . . ? C1 N2 C4 127.5(2) . . ? C3 N2 C4 123.9(2) . . ? N1 B1 N1 112.88(19) 2_655 3_665 ? N1 B1 N1 112.88(19) 2_655 . ? N1 B1 N1 112.88(19) 3_665 . ? N1 B1 H1B 105.8(2) 2_655 . ? N1 B1 H1B 105.8(2) 3_665 . ? N1 B1 H1B 105.8(2) . . ? N1 C1 N2 107.4(2) . . ? N1 C1 S1 125.71(19) . . ? N2 C1 S1 126.9(2) . . ? C3 C2 N1 108.6(3) . . ? C3 C2 H2 125.7 . . ? N1 C2 H2 125.7 . . ? C2 C3 N2 107.6(3) . . ? C2 C3 H3 126.2 . . ? N2 C3 H3 126.2 . . ? N2 C4 C6 110.1(2) . . ? N2 C4 C5 108.6(3) . . ? C6 C4 C5 112.6(3) . . ? N2 C4 C7 108.5(3) . . ? C6 C4 C7 108.2(3) . . ? C5 C4 C7 108.7(3) . . ? C4 C5 H5A 109.5 . . ? C4 C5 H5B 109.5 . . ? H5A C5 H5B 109.5 . . ? C4 C5 H5C 109.5 . . ? H5A C5 H5C 109.5 . . ? H5B C5 H5C 109.5 . . ? C4 C6 H6A 109.5 . . ? C4 C6 H6B 109.5 . . ? H6A C6 H6B 109.5 . . ? C4 C6 H6C 109.5 . . ? H6A C6 H6C 109.5 . . ? H6B C6 H6C 109.5 . . ? C4 C7 H7A 109.5 . . ? C4 C7 H7B 109.5 . . ? H7A C7 H7B 109.5 . . ? C4 C7 H7C 109.5 . . ? H7A C7 H7C 109.5 . . ? H7B C7 H7C 109.5 . . ? C9 C8 C13 118.4(3) . . ? C9 C8 P1 118.5(2) . . ? C13 C8 P1 123.1(2) . . ? C8 C9 C10 120.7(4) . . ? C8 C9 H9 119.7 . . ? C10 C9 H9 119.7 . . ? C11 C10 C9 120.1(4) . . ? C11 C10 H10 120.0 . . ? C9 C10 H10 120.0 . . ? C12 C11 C10 120.2(3) . . ? C12 C11 H11 119.9 . . ? C10 C11 H11 119.9 . . ? C11 C12 C13 119.8(4) . . ? C11 C12 H12 120.1 . . ? C13 C12 H12 120.1 . . ? C8 C13 C12 120.9(3) . . ? C8 C13 H13 119.6 . . ? C12 C13 H13 119.6 . . ? _diffrn_measured_fraction_theta_max 0.954 _diffrn_reflns_theta_full 28.22 _diffrn_measured_fraction_theta_full 0.954 _refine_diff_density_max 0.542 _refine_diff_density_min -0.263 _refine_diff_density_rms 0.068 data_drab76 _database_code_depnum_ccdc_archive 'CCDC 270371' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C39 H51 Ag B N6 O P S3' _chemical_formula_weight 865.69 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' B B 0.0013 0.0007 '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' Ag Ag -0.8971 1.1015 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting Trigonal _symmetry_space_group_name_H-M P-3 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-y, x-y, z' '-x+y, -x, z' '-x, -y, -z' 'y, -x+y, -z' 'x-y, x, -z' _cell_length_a 13.7388(6) _cell_length_b 13.7388(6) _cell_length_c 12.8691(11) _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 120.00 _cell_volume 2103.7(2) _cell_formula_units_Z 2 _cell_measurement_temperature 213(2) _cell_measurement_reflns_used 7711 _cell_measurement_theta_min 2.33 _cell_measurement_theta_max 28.21 _exptl_crystal_description block _exptl_crystal_colour colorless _exptl_crystal_size_max 0.40 _exptl_crystal_size_mid 0.30 _exptl_crystal_size_min 0.30 _exptl_crystal_density_meas 0 _exptl_crystal_density_diffrn 1.367 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 900 _exptl_absorpt_coefficient_mu 0.704 _exptl_absorpt_correction_type none _exptl_absorpt_correction_T_min 0.7660 _exptl_absorpt_correction_T_max 0.8166 _exptl_absorpt_process_details ? _exptl_special_details ; ? ; _diffrn_ambient_temperature 213(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 11327 _diffrn_reflns_av_R_equivalents 0.0287 _diffrn_reflns_av_sigmaI/netI 0.0269 _diffrn_reflns_limit_h_min -17 _diffrn_reflns_limit_h_max 18 _diffrn_reflns_limit_k_min -15 _diffrn_reflns_limit_k_max 17 _diffrn_reflns_limit_l_min -16 _diffrn_reflns_limit_l_max 17 _diffrn_reflns_theta_min 2.33 _diffrn_reflns_theta_max 28.21 _reflns_number_total 3301 _reflns_number_gt 2963 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Bruker SMART' _computing_cell_refinement 'Bruker SMART' _computing_data_reduction 'Bruker SAINT' _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^)+(0.0800P)^2^+1.1000P] 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 3301 _refine_ls_number_parameters 157 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0535 _refine_ls_R_factor_gt 0.0489 _refine_ls_wR_factor_ref 0.1403 _refine_ls_wR_factor_gt 0.1373 _refine_ls_goodness_of_fit_ref 1.141 _refine_ls_restrained_S_all 1.141 _refine_ls_shift/su_max 0.011 _refine_ls_shift/su_mean 0.002 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Ag1 Ag 0.6667 0.3333 0.71334(2) 0.04048(16) Uani 1 3 d S . . S1 S 0.81755(6) 0.31065(6) 0.81364(5) 0.0405(2) Uani 1 1 d . . . P1 P 0.6667 0.3333 0.52499(9) 0.0413(3) Uani 1 3 d S . . N1 N 0.7137(2) 0.1065(2) 0.9149(2) 0.0483(6) Uani 1 1 d . . . N2 N 0.6846(2) 0.2346(2) 0.98712(18) 0.0416(5) Uani 1 1 d . . . C1 C 0.7353(2) 0.2151(3) 0.9057(2) 0.0404(6) Uani 1 1 d . . . C2 C 0.6324(3) 0.1379(3) 1.0467(3) 0.0521(8) Uani 1 1 d . . . H2A H 0.5914 0.1290 1.1079 0.062 Uiso 1 1 calc R . . C3 C 0.6492(3) 0.0598(3) 1.0037(3) 0.0564(9) Uani 1 1 d . . . H3A H 0.6225 -0.0135 1.0287 0.068 Uiso 1 1 calc R . . C4 C 0.7419(4) 0.0418(3) 0.8389(3) 0.0682(11) Uani 1 1 d . . . C5 C 0.6843(6) 0.0371(4) 0.7375(4) 0.1007(19) Uani 1 1 d . . . H5A H 0.7126 0.1128 0.7114 0.151 Uiso 1 1 calc R . . H5B H 0.6039 0.0019 0.7489 0.151 Uiso 1 1 calc R . . H5C H 0.6993 -0.0063 0.6873 0.151 Uiso 1 1 calc R . . C6 C 0.6958(6) -0.0776(4) 0.8785(5) 0.0965(18) Uani 1 1 d . . . H6A H 0.7326 -0.0761 0.9432 0.145 Uiso 1 1 calc R . . H6B H 0.7097 -0.1211 0.8274 0.145 Uiso 1 1 calc R . . H6C H 0.6155 -0.1118 0.8901 0.145 Uiso 1 1 calc R . . C7 C 0.8678(5) 0.0953(5) 0.8298(5) 0.0916(17) Uani 1 1 d . . . H7A H 0.8993 0.0961 0.8975 0.137 Uiso 1 1 calc R . . H7B H 0.8991 0.1717 0.8046 0.137 Uiso 1 1 calc R . . H7C H 0.8858 0.0524 0.7815 0.137 Uiso 1 1 calc R . . C8 C 0.6892(3) 0.2261(3) 0.4655(2) 0.0510(7) Uani 1 1 d . . . C9 C 0.7778(5) 0.2148(5) 0.5069(4) 0.0884(15) Uani 1 1 d . . . H9A H 0.8210 0.2613 0.5620 0.106 Uiso 1 1 calc R . . C10 C 0.8013(6) 0.1357(5) 0.4670(5) 0.0995(18) Uani 1 1 d . . . H10B H 0.8593 0.1268 0.4957 0.119 Uiso 1 1 calc R . . C11 C 0.7389(6) 0.0696(5) 0.3842(4) 0.0959(18) Uani 1 1 d . . . H11A H 0.7504 0.0116 0.3599 0.115 Uiso 1 1 calc R . . C12 C 0.6646(6) 0.0877(5) 0.3403(4) 0.0971(18) Uani 1 1 d . . . H12A H 0.6265 0.0466 0.2809 0.117 Uiso 1 1 calc R . . C13 C 0.6404(6) 0.1682(5) 0.3806(4) 0.0960(18) Uani 1 1 d . . . H13A H 0.5877 0.1812 0.3461 0.115 Uiso 1 1 calc R . . B1 B 0.6667 0.3333 1.0176(4) 0.0462(13) Uani 1 3 d S . . H10A H 0.6667 0.3333 1.0945 0.055 Uiso 1 3 calc SR . . O1 O 1.0000 0.0000 0.6050(4) 0.111(2) Uani 1 3 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 Ag1 0.04839(19) 0.04839(19) 0.0247(2) 0.000 0.000 0.02420(9) S1 0.0432(4) 0.0443(4) 0.0335(4) 0.0049(3) 0.0010(3) 0.0216(3) P1 0.0497(5) 0.0497(5) 0.0245(5) 0.000 0.000 0.0249(2) N1 0.0462(14) 0.0441(14) 0.0558(16) 0.0090(11) 0.0026(11) 0.0234(12) N2 0.0441(13) 0.0486(14) 0.0320(11) 0.0082(10) -0.0001(9) 0.0231(11) C1 0.0403(14) 0.0448(15) 0.0353(13) 0.0047(11) -0.0050(11) 0.0205(12) C2 0.0489(17) 0.061(2) 0.0448(16) 0.0193(14) 0.0061(13) 0.0261(16) C3 0.0524(18) 0.0530(19) 0.062(2) 0.0235(16) 0.0067(15) 0.0248(16) C4 0.091(3) 0.051(2) 0.073(3) 0.0036(18) 0.008(2) 0.043(2) C5 0.163(6) 0.071(3) 0.076(3) -0.026(2) -0.028(3) 0.064(4) C6 0.123(5) 0.055(2) 0.123(4) 0.020(3) 0.031(4) 0.053(3) C7 0.100(4) 0.090(3) 0.112(4) 0.023(3) 0.041(3) 0.068(3) C8 0.071(2) 0.0563(18) 0.0316(14) -0.0001(12) 0.0040(13) 0.0362(17) C9 0.121(4) 0.098(4) 0.074(3) -0.026(3) -0.028(3) 0.076(3) C10 0.129(5) 0.112(4) 0.096(4) -0.019(3) -0.020(3) 0.089(4) C11 0.169(6) 0.091(3) 0.060(3) -0.007(2) 0.007(3) 0.090(4) C12 0.129(5) 0.116(4) 0.068(3) -0.049(3) -0.028(3) 0.077(4) C13 0.143(5) 0.112(4) 0.065(3) -0.032(3) -0.028(3) 0.088(4) B1 0.056(2) 0.056(2) 0.026(2) 0.000 0.000 0.0281(11) O1 0.148(4) 0.148(4) 0.036(3) 0.000 0.000 0.074(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 Ag1 P1 2.4239(12) . ? Ag1 S1 2.5896(7) 2_655 ? Ag1 S1 2.5897(7) 3_665 ? Ag1 S1 2.5897(7) . ? S1 C1 1.709(3) . ? P1 C8 1.819(3) 3_665 ? P1 C8 1.819(3) . ? P1 C8 1.819(3) 2_655 ? N1 C1 1.374(4) . ? N1 C3 1.391(4) . ? N1 C4 1.497(5) . ? N2 C1 1.357(4) . ? N2 C2 1.383(4) . ? N2 B1 1.546(3) . ? C2 C3 1.327(6) . ? C4 C7 1.507(7) . ? C4 C5 1.511(7) . ? C4 C6 1.521(6) . ? C8 C13 1.320(6) . ? C8 C9 1.406(6) . ? C9 C10 1.380(7) . ? C10 C11 1.384(8) . ? C11 C12 1.296(8) . ? C12 C13 1.403(7) . ? B1 N2 1.546(3) 2_655 ? B1 N2 1.546(3) 3_665 ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag P1 Ag1 S1 119.894(17) . 2_655 ? P1 Ag1 S1 119.894(17) . 3_665 ? S1 Ag1 S1 97.32(2) 2_655 3_665 ? P1 Ag1 S1 119.895(17) . . ? S1 Ag1 S1 97.32(2) 2_655 . ? S1 Ag1 S1 97.32(2) 3_665 . ? C1 S1 Ag1 100.14(10) . . ? C8 P1 C8 103.54(12) 3_665 . ? C8 P1 C8 103.54(12) 3_665 2_655 ? C8 P1 C8 103.54(12) . 2_655 ? C8 P1 Ag1 114.90(10) 3_665 . ? C8 P1 Ag1 114.90(10) . . ? C8 P1 Ag1 114.90(10) 2_655 . ? C1 N1 C3 108.3(3) . . ? C1 N1 C4 127.5(3) . . ? C3 N1 C4 123.9(3) . . ? C1 N2 C2 108.1(3) . . ? C1 N2 B1 133.8(3) . . ? C2 N2 B1 117.9(3) . . ? N2 C1 N1 107.1(3) . . ? N2 C1 S1 126.3(2) . . ? N1 C1 S1 126.5(2) . . ? C3 C2 N2 109.2(3) . . ? C2 C3 N1 107.4(3) . . ? N1 C4 C7 109.6(4) . . ? N1 C4 C5 107.7(4) . . ? C7 C4 C5 113.8(5) . . ? N1 C4 C6 109.2(4) . . ? C7 C4 C6 108.0(4) . . ? C5 C4 C6 108.4(4) . . ? C13 C8 C9 117.0(4) . . ? C13 C8 P1 126.5(3) . . ? C9 C8 P1 115.9(3) . . ? C10 C9 C8 120.2(5) . . ? C9 C10 C11 119.4(5) . . ? C12 C11 C10 119.9(5) . . ? C11 C12 C13 120.7(5) . . ? C8 C13 C12 122.1(5) . . ? N2 B1 N2 113.78(18) 2_655 . ? N2 B1 N2 113.78(18) 2_655 3_665 ? N2 B1 N2 113.79(18) . 3_665 ? _diffrn_measured_fraction_theta_max 0.950 _diffrn_reflns_theta_full 28.21 _diffrn_measured_fraction_theta_full 0.950 _refine_diff_density_max 1.140 _refine_diff_density_min -0.531 _refine_diff_density_rms 0.107 data_drab79 _database_code_depnum_ccdc_archive 'CCDC 270372' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C40.75 H51 Au B N6 P S3' _chemical_formula_weight 959.80 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' B B 0.0013 0.0007 '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' _symmetry_cell_setting Triclinic _symmetry_space_group_name_H-M P-1 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 20.4526(17) _cell_length_b 20.5057(18) _cell_length_c 21.9610(19) _cell_angle_alpha 74.2970(10) _cell_angle_beta 81.8110(10) _cell_angle_gamma 82.1510(10) _cell_volume 8729.6(13) _cell_formula_units_Z 8 _cell_measurement_temperature 213(2) _cell_measurement_reflns_used 7712 _cell_measurement_theta_min 0.00 _cell_measurement_theta_max 0.00 _exptl_crystal_description block _exptl_crystal_colour colorless _exptl_crystal_size_max 0.30 _exptl_crystal_size_mid 0.30 _exptl_crystal_size_min 0.30 _exptl_crystal_density_meas 0 _exptl_crystal_density_diffrn 1.461 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 3876 _exptl_absorpt_coefficient_mu 3.586 _exptl_absorpt_correction_type none _exptl_absorpt_correction_T_min 0.4126 _exptl_absorpt_correction_T_max 0.4126 _exptl_absorpt_process_details ? _exptl_special_details ; ? ; _diffrn_ambient_temperature 213(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 70745 _diffrn_reflns_av_R_equivalents 0.0289 _diffrn_reflns_av_sigmaI/netI 0.0503 _diffrn_reflns_limit_h_min -26 _diffrn_reflns_limit_h_max 26 _diffrn_reflns_limit_k_min -26 _diffrn_reflns_limit_k_max 24 _diffrn_reflns_limit_l_min -28 _diffrn_reflns_limit_l_max 29 _diffrn_reflns_theta_min 1.04 _diffrn_reflns_theta_max 28.19 _reflns_number_total 39270 _reflns_number_gt 28325 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Bruker SMART' _computing_cell_refinement 'Bruker SMART' _computing_data_reduction 'Bruker SAINT' _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 fullcycle _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0500P)^2^+8.0000P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment mixed _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 39270 _refine_ls_number_parameters 1900 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0668 _refine_ls_R_factor_gt 0.0438 _refine_ls_wR_factor_ref 0.1162 _refine_ls_wR_factor_gt 0.1043 _refine_ls_goodness_of_fit_ref 1.022 _refine_ls_restrained_S_all 1.022 _refine_ls_shift/su_max 0.198 _refine_ls_shift/su_mean 0.007 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 Au1C Au 0.739818(8) 0.703012(9) -0.393786(8) 0.03125(5) Uani 1 1 d . . . Au1A Au 0.766449(8) -0.215288(9) 0.152142(9) 0.03466(5) Uani 1 1 d . . . Au1B Au 0.776952(8) 0.272575(10) 0.154296(9) 0.03796(6) Uani 1 1 d . . . Au1D Au 0.747033(8) 0.199478(9) 0.609022(8) 0.03035(5) Uani 1 1 d . . . S1C S 0.83488(6) 0.63886(6) -0.35293(6) 0.0354(3) Uani 1 1 d . . . S1A S 0.66294(5) -0.22456(6) 0.12238(6) 0.0331(3) Uani 1 1 d . . . S1B S 0.67487(5) 0.25508(6) 0.12718(6) 0.0375(3) Uani 1 1 d . . . S1D S 0.84631(5) 0.13870(6) 0.64382(6) 0.0336(3) Uani 1 1 d . . . S2C S 0.78695(6) 0.83046(6) -0.45741(6) 0.0364(3) Uani 1 1 d . . . S2A S 0.72121(7) -0.11755(6) 0.22228(6) 0.0405(3) Uani 1 1 d . . . S2D S 0.79155(6) 0.32795(6) 0.54276(6) 0.0363(3) Uani 1 1 d . . . S2B S 0.72559(7) 0.36939(7) 0.22508(6) 0.0429(3) Uani 1 1 d . . . S3C S 0.67097(5) 0.82587(8) -0.21629(6) 0.0455(3) Uani 1 1 d . . . S3D S 0.67519(5) 0.31030(7) 0.78924(6) 0.0425(3) Uani 1 1 d . . . S3A S 0.83310(6) -0.01427(8) -0.02529(6) 0.0514(4) Uani 1 1 d . . . S3B S 0.83253(6) 0.46239(10) -0.03016(7) 0.0645(5) Uani 1 1 d . . . P1C P 0.63868(5) 0.72690(6) -0.42822(6) 0.0272(2) Uani 1 1 d . . . P1D P 0.64443(5) 0.22028(6) 0.57790(6) 0.0275(2) Uani 1 1 d . . . P1B P 0.88504(5) 0.25442(6) 0.16928(7) 0.0367(3) Uani 1 1 d . . . P1A P 0.87414(5) -0.23887(6) 0.16949(7) 0.0357(3) Uani 1 1 d . . . N1C N 0.95234(17) 0.69604(19) -0.37151(19) 0.0355(9) Uani 1 1 d . . . N1D N 0.96102(16) 0.20016(19) 0.62767(19) 0.0329(9) Uani 1 1 d . . . N1B N 0.56137(17) 0.3313(2) 0.15911(18) 0.0350(9) Uani 1 1 d . . . N1A N 0.55133(17) -0.1416(2) 0.14944(18) 0.0337(9) Uani 1 1 d . . . N2C N 0.86744(16) 0.75683(18) -0.33447(17) 0.0279(8) Uani 1 1 d . . . N2D N 0.87350(16) 0.25861(18) 0.66396(17) 0.0266(8) Uani 1 1 d . . . N2B N 0.64142(17) 0.39324(19) 0.10911(17) 0.0314(8) Uani 1 1 d . . . N2A N 0.63687(16) -0.08539(18) 0.10450(17) 0.0288(8) Uani 1 1 d . . . N3C N 0.80026(15) 0.77993(18) -0.23661(17) 0.0270(8) Uani 1 1 d . . . N3A N 0.70104(16) -0.02515(19) 0.00339(17) 0.0302(8) Uani 1 1 d . . . N3B N 0.70047(17) 0.4594(2) 0.00679(18) 0.0321(9) Uani 1 1 d . . . N3D N 0.80701(15) 0.27700(18) 0.76323(17) 0.0273(8) Uani 1 1 d . . . N4C N 0.76577(17) 0.7649(2) -0.13451(18) 0.0330(9) Uani 1 1 d . . . N4B N 0.72371(18) 0.5041(2) -0.09598(18) 0.0356(9) Uani 1 1 d . . . N4D N 0.77555(17) 0.25822(19) 0.86647(18) 0.0310(8) Uani 1 1 d . . . N4A N 0.73092(17) 0.00832(19) -0.09948(17) 0.0291(8) Uani 1 1 d . . . N5C N 0.78937(16) 0.86142(18) -0.34526(17) 0.0276(8) Uani 1 1 d . . . N5D N 0.78942(16) 0.35899(18) 0.65540(16) 0.0265(8) Uani 1 1 d . . . N5A N 0.72489(17) -0.01706(18) 0.11246(17) 0.0306(8) Uani 1 1 d . . . N5B N 0.72873(18) 0.4659(2) 0.11337(18) 0.0349(9) Uani 1 1 d . . . N6C N 0.77842(17) 0.95246(18) -0.42492(17) 0.0290(8) Uani 1 1 d . . . N6A N 0.74468(19) 0.0173(2) 0.19338(18) 0.0375(9) Uani 1 1 d . . . N6D N 0.77338(17) 0.44945(19) 0.57667(18) 0.0318(8) Uani 1 1 d . . . N6B N 0.7540(2) 0.5027(2) 0.19083(19) 0.0453(11) Uani 1 1 d . . . C1C C 0.8861(2) 0.6990(2) -0.3528(2) 0.0274(9) Uani 1 1 d . . . C1D C 0.89452(19) 0.2012(2) 0.6454(2) 0.0271(9) Uani 1 1 d . . . C1A C 0.61629(19) -0.1482(2) 0.1256(2) 0.0302(10) Uani 1 1 d . . . C1B C 0.6250(2) 0.3289(2) 0.1310(2) 0.0316(10) Uani 1 1 d . . . C2C C 0.9749(2) 0.7538(2) -0.3651(2) 0.0379(11) Uani 1 1 d . . . H2CA H 1.0189 0.7651 -0.3746 0.045 Uiso 1 1 calc R . . C2D C 0.9809(2) 0.2593(2) 0.6340(2) 0.0358(11) Uani 1 1 d . . . H2DA H 1.0243 0.2722 0.6248 0.043 Uiso 1 1 calc R . . C2B C 0.5387(2) 0.3985(3) 0.1554(2) 0.0415(12) Uani 1 1 d . . . H2BA H 0.4963 0.4151 0.1710 0.050 Uiso 1 1 calc R . . C2A C 0.5323(2) -0.0732(2) 0.1446(2) 0.0392(12) Uani 1 1 d . . . H2AA H 0.4900 -0.0538 0.1576 0.047 Uiso 1 1 calc R . . C3C C 0.9231(2) 0.7906(2) -0.3429(2) 0.0336(10) Uani 1 1 d . . . H3CA H 0.9242 0.8329 -0.3343 0.040 Uiso 1 1 calc R . . C3D C 0.9270(2) 0.2951(2) 0.6557(2) 0.0343(11) Uani 1 1 d . . . H3DA H 0.9261 0.3379 0.6639 0.041 Uiso 1 1 calc R . . C3A C 0.5853(2) -0.0399(2) 0.1179(2) 0.0359(11) Uani 1 1 d . . . H3AA H 0.5868 0.0074 0.1098 0.043 Uiso 1 1 calc R . . C3B C 0.5881(2) 0.4361(3) 0.1254(2) 0.0389(11) Uani 1 1 d . . . H3BA H 0.5866 0.4837 0.1170 0.047 Uiso 1 1 calc R . . C4C C 0.7464(2) 0.7890(2) -0.1944(2) 0.0288(9) Uani 1 1 d . . . C4A C 0.7543(2) -0.0104(2) -0.0416(2) 0.0311(10) Uani 1 1 d . . . C4D C 0.7531(2) 0.2811(2) 0.8076(2) 0.0288(9) Uani 1 1 d . . . C4B C 0.7515(2) 0.4751(2) -0.0407(2) 0.0330(10) Uani 1 1 d . . . C5C C 0.8534(2) 0.7514(2) -0.2024(2) 0.0355(11) Uani 1 1 d . . . H5CA H 0.8968 0.7401 -0.2198 0.043 Uiso 1 1 calc R . . C5A C 0.6456(2) -0.0151(2) -0.0282(2) 0.0344(11) Uani 1 1 d . . . H5AA H 0.6022 -0.0218 -0.0089 0.041 Uiso 1 1 calc R . . C5B C 0.6422(2) 0.4794(3) -0.0204(2) 0.0424(13) Uani 1 1 d . . . H5BA H 0.5994 0.4747 0.0014 0.051 Uiso 1 1 calc R . . C5D C 0.8618(2) 0.2526(2) 0.7959(2) 0.0354(11) Uani 1 1 d . . . H5DA H 0.9055 0.2453 0.7770 0.042 Uiso 1 1 calc R . . C6C C 0.8330(2) 0.7425(3) -0.1409(2) 0.0401(12) Uani 1 1 d . . . H6CA H 0.8595 0.7241 -0.1074 0.048 Uiso 1 1 calc R . . C6A C 0.6631(2) 0.0056(2) -0.0902(2) 0.0367(11) Uani 1 1 d . . . H6AA H 0.6345 0.0164 -0.1222 0.044 Uiso 1 1 calc R . . C6D C 0.8436(2) 0.2411(3) 0.8579(2) 0.0379(11) Uani 1 1 d . . . H6DA H 0.8717 0.2243 0.8903 0.046 Uiso 1 1 calc R . . C6B C 0.6558(2) 0.5061(3) -0.0823(2) 0.0486(14) Uani 1 1 d . . . H6BA H 0.6245 0.5234 -0.1117 0.058 Uiso 1 1 calc R . . C7C C 0.7841(2) 0.8828(2) -0.4089(2) 0.0277(9) Uani 1 1 d . . . C7D C 0.78391(19) 0.3803(2) 0.5921(2) 0.0268(9) Uani 1 1 d . . . C7B C 0.7368(2) 0.4478(2) 0.1762(2) 0.0347(11) Uani 1 1 d . . . C7A C 0.7317(2) -0.0379(2) 0.1754(2) 0.0313(10) Uani 1 1 d . . . C8C C 0.7876(2) 0.9180(2) -0.3229(2) 0.0362(11) Uani 1 1 d . . . H8CA H 0.7905 0.9176 -0.2804 0.043 Uiso 1 1 calc R . . C8D C 0.7821(2) 0.4153(2) 0.6789(2) 0.0384(11) Uani 1 1 d . . . H8DA H 0.7836 0.4148 0.7216 0.046 Uiso 1 1 calc R . . C8A C 0.7333(2) 0.0509(2) 0.0910(2) 0.0397(12) Uani 1 1 d . . . H8AA H 0.7307 0.0776 0.0491 0.048 Uiso 1 1 calc R . . C8B C 0.7428(3) 0.5317(3) 0.0889(3) 0.0482(14) Uani 1 1 d . . . H8BA H 0.7421 0.5565 0.0461 0.058 Uiso 1 1 calc R . . C9C C 0.7812(2) 0.9736(2) -0.3707(2) 0.0372(11) Uani 1 1 d . . . H9CA H 0.7790 1.0189 -0.3681 0.045 Uiso 1 1 calc R . . C9B C 0.7579(3) 0.5549(3) 0.1356(3) 0.0553(16) Uani 1 1 d . . . H9BA H 0.7691 0.5989 0.1319 0.066 Uiso 1 1 calc R . . C9D C 0.7725(2) 0.4707(2) 0.6318(2) 0.0390(11) Uani 1 1 d . . . H9DA H 0.7663 0.5159 0.6351 0.047 Uiso 1 1 calc R . . C9A C 0.7459(3) 0.0727(2) 0.1397(2) 0.0431(12) Uani 1 1 d . . . H9AA H 0.7540 0.1171 0.1382 0.052 Uiso 1 1 calc R . . C10C C 0.9955(3) 0.6418(3) -0.3972(3) 0.0609(17) Uani 1 1 d . . . C10A C 0.5051(2) -0.1965(3) 0.1745(3) 0.0422(12) Uani 1 1 d . . . C10B C 0.5212(2) 0.2723(3) 0.1927(3) 0.0437(13) Uani 1 1 d . . . C10D C 1.0072(2) 0.1483(3) 0.6024(3) 0.0527(15) Uani 1 1 d . . . C11A C 0.5303(3) -0.2468(3) 0.2323(3) 0.0544(15) Uani 1 1 d . . . H11A H 0.5737 -0.2683 0.2204 0.082 Uiso 1 1 calc R . . H11B H 0.4997 -0.2812 0.2493 0.082 Uiso 1 1 calc R . . H11C H 0.5336 -0.2232 0.2643 0.082 Uiso 1 1 calc R . . C11B C 0.4511(3) 0.3017(3) 0.2121(3) 0.0674(19) Uani 1 1 d . . . H11D H 0.4310 0.3279 0.1743 0.101 Uiso 1 1 calc R . . H11E H 0.4532 0.3310 0.2396 0.101 Uiso 1 1 calc R . . H11F H 0.4247 0.2648 0.2346 0.101 Uiso 1 1 calc R . . C11D C 0.9881(3) 0.1464(4) 0.5392(3) 0.076(2) Uani 1 1 d . . . H11G H 0.9431 0.1340 0.5449 0.114 Uiso 1 1 calc R . . H11H H 1.0183 0.1131 0.5224 0.114 Uiso 1 1 calc R . . H11I H 0.9904 0.1910 0.5097 0.114 Uiso 1 1 calc R . . C11C C 0.9732(4) 0.6401(4) -0.4591(3) 0.082(2) Uani 1 1 d . . . H15J H 0.9280 0.6281 -0.4516 0.124 Uiso 1 1 calc R . . H15K H 1.0021 0.6065 -0.4766 0.124 Uiso 1 1 calc R . . H15L H 0.9751 0.6846 -0.4888 0.124 Uiso 1 1 calc R . . C12A C 0.4998(2) -0.2288(3) 0.1205(3) 0.0513(14) Uani 1 1 d . . . H12A H 0.5430 -0.2503 0.1079 0.077 Uiso 1 1 calc R . . H12B H 0.4846 -0.1939 0.0843 0.077 Uiso 1 1 calc R . . H12C H 0.4685 -0.2628 0.1348 0.077 Uiso 1 1 calc R . . C12D C 1.0048(3) 0.0795(3) 0.6498(3) 0.0668(19) Uani 1 1 d . . . H12G H 0.9606 0.0653 0.6548 0.100 Uiso 1 1 calc R . . H12H H 1.0154 0.0827 0.6905 0.100 Uiso 1 1 calc R . . H12I H 1.0368 0.0465 0.6344 0.100 Uiso 1 1 calc R . . C12B C 0.5172(3) 0.2289(3) 0.1465(3) 0.0645(18) Uani 1 1 d . . . H12D H 0.4968 0.2569 0.1096 0.097 Uiso 1 1 calc R . . H12E H 0.4907 0.1917 0.1677 0.097 Uiso 1 1 calc R . . H12F H 0.5616 0.2107 0.1331 0.097 Uiso 1 1 calc R . . C12C C 0.9931(3) 0.5745(3) -0.3477(4) 0.079(2) Uani 1 1 d . . . H14A H 0.9487 0.5606 -0.3411 0.118 Uiso 1 1 calc R . . H14B H 1.0048 0.5794 -0.3079 0.118 Uiso 1 1 calc R . . H14C H 1.0244 0.5404 -0.3621 0.118 Uiso 1 1 calc R . . C13C C 1.0674(3) 0.6612(4) -0.4076(4) 0.096(3) Uani 1 1 d . . . H13G H 1.0702 0.7045 -0.4392 0.145 Uiso 1 1 calc R . . H13H H 1.0973 0.6263 -0.4225 0.145 Uiso 1 1 calc R . . H13I H 1.0799 0.6649 -0.3678 0.145 Uiso 1 1 calc R . . C13A C 0.4366(2) -0.1648(3) 0.1945(3) 0.0638(18) Uani 1 1 d . . . H13A H 0.4391 -0.1452 0.2295 0.096 Uiso 1 1 calc R . . H13B H 0.4061 -0.1996 0.2079 0.096 Uiso 1 1 calc R . . H13C H 0.4210 -0.1295 0.1588 0.096 Uiso 1 1 calc R . . C13B C 0.5527(3) 0.2313(3) 0.2515(3) 0.0650(18) Uani 1 1 d . . . H13D H 0.5541 0.2603 0.2795 0.098 Uiso 1 1 calc R . . H13E H 0.5975 0.2132 0.2392 0.098 Uiso 1 1 calc R . . H13F H 0.5266 0.1939 0.2736 0.098 Uiso 1 1 calc R . . C13D C 1.0784(3) 0.1684(3) 0.5943(4) 0.088(3) Uani 1 1 d . . . H13J H 1.0902 0.1693 0.6352 0.132 Uiso 1 1 calc R . . H13K H 1.0807 0.2132 0.5651 0.132 Uiso 1 1 calc R . . H13L H 1.1090 0.1354 0.5774 0.132 Uiso 1 1 calc R . . C14C C 0.7243(2) 0.7618(3) -0.0719(2) 0.0385(11) Uani 1 1 d . . . C14B C 0.7595(2) 0.5299(3) -0.1611(2) 0.0436(13) Uani 1 1 d . . . C14D C 0.7355(2) 0.2517(2) 0.9300(2) 0.0350(11) Uani 1 1 d . . . C14A C 0.7708(2) 0.0285(2) -0.1637(2) 0.0348(11) Uani 1 1 d . . . C15C C 0.7659(3) 0.7246(3) -0.0191(2) 0.0564(16) Uani 1 1 d . . . H15G H 0.7797 0.6785 -0.0226 0.085 Uiso 1 1 calc R . . H15H H 0.7399 0.7233 0.0217 0.085 Uiso 1 1 calc R . . H15I H 0.8048 0.7482 -0.0223 0.085 Uiso 1 1 calc R . . C15D C 0.6817(3) 0.2056(3) 0.9369(3) 0.0553(15) Uani 1 1 d . . . H15M H 0.6521 0.2254 0.9043 0.083 Uiso 1 1 calc R . . H15N H 0.6567 0.2005 0.9786 0.083 Uiso 1 1 calc R . . H15O H 0.7018 0.1613 0.9322 0.083 Uiso 1 1 calc R . . C15A C 0.8009(3) 0.0939(3) -0.1691(3) 0.0536(15) Uani 1 1 d . . . H15A H 0.8307 0.0861 -0.1366 0.080 Uiso 1 1 calc R . . H15B H 0.7658 0.1292 -0.1632 0.080 Uiso 1 1 calc R . . H15C H 0.8254 0.1080 -0.2108 0.080 Uiso 1 1 calc R . . C15B C 0.7088(3) 0.5505(4) -0.2092(3) 0.095(3) Uani 1 1 d . . . H15D H 0.6775 0.5873 -0.1997 0.142 Uiso 1 1 calc R . . H15E H 0.6853 0.5117 -0.2068 0.142 Uiso 1 1 calc R . . H15F H 0.7315 0.5654 -0.2517 0.142 Uiso 1 1 calc R . . C16C C 0.7030(3) 0.8336(3) -0.0660(3) 0.0633(17) Uani 1 1 d . . . H16G H 0.6762 0.8577 -0.0998 0.095 Uiso 1 1 calc R . . H16H H 0.7420 0.8569 -0.0692 0.095 Uiso 1 1 calc R . . H16I H 0.6772 0.8321 -0.0251 0.095 Uiso 1 1 calc R . . C16A C 0.8235(3) -0.0291(3) -0.1716(3) 0.0495(14) Uani 1 1 d . . . H16A H 0.8024 -0.0696 -0.1684 0.074 Uiso 1 1 calc R . . H16B H 0.8528 -0.0382 -0.1385 0.074 Uiso 1 1 calc R . . H16C H 0.8491 -0.0162 -0.2129 0.074 Uiso 1 1 calc R . . C16D C 0.7813(3) 0.2203(3) 0.9812(2) 0.0504(14) Uani 1 1 d . . . H16J H 0.8160 0.2495 0.9771 0.076 Uiso 1 1 calc R . . H16K H 0.8011 0.1759 0.9766 0.076 Uiso 1 1 calc R . . H16L H 0.7560 0.2153 1.0228 0.076 Uiso 1 1 calc R . . C16B C 0.8078(3) 0.4723(3) -0.1782(3) 0.073(2) Uani 1 1 d . . . H16D H 0.8413 0.4586 -0.1488 0.110 Uiso 1 1 calc R . . H16E H 0.8290 0.4879 -0.2212 0.110 Uiso 1 1 calc R . . H16F H 0.7837 0.4338 -0.1754 0.110 Uiso 1 1 calc R . . C17C C 0.6655(3) 0.7226(3) -0.0685(3) 0.0646(18) Uani 1 1 d . . . H17G H 0.6814 0.6771 -0.0728 0.097 Uiso 1 1 calc R . . H17H H 0.6389 0.7460 -0.1027 0.097 Uiso 1 1 calc R . . H17I H 0.6387 0.7196 -0.0279 0.097 Uiso 1 1 calc R . . C17A C 0.7248(3) 0.0402(3) -0.2151(2) 0.0498(14) Uani 1 1 d . . . H17A H 0.7058 -0.0016 -0.2117 0.075 Uiso 1 1 calc R . . H17B H 0.7498 0.0541 -0.2567 0.075 Uiso 1 1 calc R . . H17C H 0.6895 0.0757 -0.2098 0.075 Uiso 1 1 calc R . . C17B C 0.7953(3) 0.5897(3) -0.1619(3) 0.0561(15) Uani 1 1 d . . . H17D H 0.7635 0.6254 -0.1506 0.084 Uiso 1 1 calc R . . H17E H 0.8176 0.6069 -0.2042 0.084 Uiso 1 1 calc R . . H17F H 0.8277 0.5754 -0.1314 0.084 Uiso 1 1 calc R . . C17D C 0.7071(3) 0.3216(3) 0.9366(3) 0.0632(17) Uani 1 1 d . . . H17J H 0.6775 0.3422 0.9042 0.095 Uiso 1 1 calc R . . H17K H 0.7429 0.3498 0.9316 0.095 Uiso 1 1 calc R . . H17L H 0.6825 0.3178 0.9784 0.095 Uiso 1 1 calc R . . C18C C 0.7666(2) 0.9991(2) -0.4887(2) 0.0352(11) Uani 1 1 d . . . C18D C 0.7613(2) 0.4964(2) 0.5130(2) 0.0367(11) Uani 1 1 d . . . C18A C 0.7563(3) 0.0198(3) 0.2581(2) 0.0473(13) Uani 1 1 d . . . C18B C 0.7668(3) 0.5081(3) 0.2544(3) 0.0584(16) Uani 1 1 d . . . C19C C 0.8218(3) 0.9848(3) -0.5383(3) 0.0619(18) Uani 1 1 d . . . H19G H 0.8219 0.9385 -0.5417 0.093 Uiso 1 1 calc R . . H19H H 0.8641 0.9900 -0.5260 0.093 Uiso 1 1 calc R . . H19I H 0.8149 1.0165 -0.5791 0.093 Uiso 1 1 calc R . . C19D C 0.7573(3) 0.5696(3) 0.5165(3) 0.0538(15) Uani 1 1 d . . . H19J H 0.7992 0.5781 0.5273 0.081 Uiso 1 1 calc R . . H19K H 0.7219 0.5778 0.5489 0.081 Uiso 1 1 calc R . . H19L H 0.7483 0.5999 0.4756 0.081 Uiso 1 1 calc R . . C19B C 0.7818(4) 0.5804(4) 0.2490(3) 0.103(3) Uani 1 1 d . . . H19D H 0.7439 0.6122 0.2353 0.155 Uiso 1 1 calc R . . H19E H 0.8203 0.5910 0.2181 0.155 Uiso 1 1 calc R . . H19F H 0.7909 0.5838 0.2901 0.155 Uiso 1 1 calc R . . C19A C 0.7707(4) 0.0911(3) 0.2559(3) 0.081(2) Uani 1 1 d . . . H19A H 0.8112 0.1018 0.2280 0.122 Uiso 1 1 calc R . . H19B H 0.7762 0.0935 0.2984 0.122 Uiso 1 1 calc R . . H19C H 0.7341 0.1236 0.2400 0.122 Uiso 1 1 calc R . . C20C C 0.7679(3) 1.0721(2) -0.4855(3) 0.0467(13) Uani 1 1 d . . . H20J H 0.7332 1.0825 -0.4535 0.070 Uiso 1 1 calc R . . H20K H 0.7605 1.1029 -0.5266 0.070 Uiso 1 1 calc R . . H20L H 0.8107 1.0774 -0.4744 0.070 Uiso 1 1 calc R . . C20D C 0.8182(3) 0.4847(3) 0.4639(3) 0.0593(17) Uani 1 1 d . . . H20M H 0.8591 0.4937 0.4762 0.089 Uiso 1 1 calc R . . H20N H 0.8101 0.5151 0.4228 0.089 Uiso 1 1 calc R . . H20O H 0.8219 0.4379 0.4613 0.089 Uiso 1 1 calc R . . C20A C 0.8160(3) -0.0315(4) 0.2788(3) 0.075(2) Uani 1 1 d . . . H20A H 0.8064 -0.0769 0.2802 0.113 Uiso 1 1 calc R . . H20B H 0.8246 -0.0301 0.3208 0.113 Uiso 1 1 calc R . . H20C H 0.8548 -0.0198 0.2487 0.113 Uiso 1 1 calc R . . C20B C 0.8260(3) 0.4574(4) 0.2760(3) 0.081(2) Uani 1 1 d . . . H20G H 0.8161 0.4116 0.2791 0.121 Uiso 1 1 calc R . . H20H H 0.8349 0.4605 0.3173 0.121 Uiso 1 1 calc R . . H20I H 0.8647 0.4679 0.2454 0.121 Uiso 1 1 calc R . . C21B C 0.7043(3) 0.4930(3) 0.3016(3) 0.0681(18) Uani 1 1 d . . . H20D H 0.6675 0.5258 0.2868 0.102 Uiso 1 1 calc R . . H20E H 0.7124 0.4962 0.3431 0.102 Uiso 1 1 calc R . . H20F H 0.6937 0.4474 0.3047 0.102 Uiso 1 1 calc R . . C21C C 0.6984(3) 0.9906(3) -0.5041(3) 0.0607(17) Uani 1 1 d . . . H21D H 0.6976 0.9443 -0.5068 0.091 Uiso 1 1 calc R . . H21E H 0.6895 1.0220 -0.5445 0.091 Uiso 1 1 calc R . . H21F H 0.6648 1.0001 -0.4709 0.091 Uiso 1 1 calc R . . C21A C 0.6934(3) 0.0029(3) 0.3034(3) 0.0692(19) Uani 1 1 d . . . H21A H 0.6838 -0.0425 0.3049 0.104 Uiso 1 1 calc R . . H21B H 0.6565 0.0356 0.2883 0.104 Uiso 1 1 calc R . . H21C H 0.7000 0.0050 0.3457 0.104 Uiso 1 1 calc R . . C21D C 0.6951(3) 0.4830(3) 0.4961(3) 0.0620(17) Uani 1 1 d . . . H21G H 0.6977 0.4363 0.4934 0.093 Uiso 1 1 calc R . . H21H H 0.6857 0.5137 0.4555 0.093 Uiso 1 1 calc R . . H21I H 0.6598 0.4907 0.5288 0.093 Uiso 1 1 calc R . . C22C C 0.5799(2) 0.6669(2) -0.3864(2) 0.0293(10) Uani 1 1 d . . . C22D C 0.5877(2) 0.1579(2) 0.6204(2) 0.0312(10) Uani 1 1 d . . . C22B C 0.9370(2) 0.2101(3) 0.1163(3) 0.0428(12) Uani 1 1 d . . . C22A C 0.9247(2) -0.2843(2) 0.1163(3) 0.0415(12) Uani 1 1 d . . . C23C C 0.5126(2) 0.6804(3) -0.3910(3) 0.0421(12) Uani 1 1 d . . . H23C H 0.4961 0.7214 -0.4181 0.051 Uiso 1 1 calc R . . C23D C 0.5194(2) 0.1696(3) 0.6193(3) 0.0440(13) Uani 1 1 d . . . H23D H 0.5006 0.2109 0.5946 0.053 Uiso 1 1 calc R . . C23A C 0.9942(3) -0.2870(3) 0.1074(4) 0.071(2) Uani 1 1 d . . . H23A H 1.0160 -0.2630 0.1279 0.085 Uiso 1 1 calc R . . C23B C 1.0060(3) 0.2088(3) 0.1071(3) 0.0661(19) Uani 1 1 d . . . H23B H 1.0273 0.2331 0.1278 0.079 Uiso 1 1 calc R . . C24C C 0.4688(3) 0.6342(3) -0.3560(3) 0.0537(15) Uani 1 1 d . . . H24C H 0.4230 0.6446 -0.3590 0.064 Uiso 1 1 calc R . . C24D C 0.4791(3) 0.1210(3) 0.6543(3) 0.0562(16) Uani 1 1 d . . . H24D H 0.4329 0.1294 0.6533 0.067 Uiso 1 1 calc R . . C24B C 1.0435(3) 0.1719(3) 0.0677(4) 0.079(2) Uani 1 1 d . . . H24B H 1.0900 0.1705 0.0622 0.094 Uiso 1 1 calc R . . C24A C 1.0305(3) -0.3249(3) 0.0686(4) 0.084(2) Uani 1 1 d . . . H24A H 1.0771 -0.3271 0.0631 0.101 Uiso 1 1 calc R . . C25C C 0.4918(3) 0.5735(3) -0.3171(3) 0.0571(16) Uani 1 1 d . . . H25C H 0.4622 0.5423 -0.2936 0.069 Uiso 1 1 calc R . . C25A C 0.9993(3) -0.3589(3) 0.0385(3) 0.0696(19) Uani 1 1 d . . . H25A H 1.0245 -0.3848 0.0123 0.083 Uiso 1 1 calc R . . C25D C 0.5058(3) 0.0601(3) 0.6909(3) 0.0527(15) Uani 1 1 d . . . H25D H 0.4780 0.0272 0.7148 0.063 Uiso 1 1 calc R . . C25B C 1.0125(3) 0.1378(3) 0.0369(3) 0.071(2) Uani 1 1 d . . . H25B H 1.0382 0.1127 0.0102 0.086 Uiso 1 1 calc R . . C26C C 0.5593(3) 0.5590(3) -0.3131(3) 0.0502(14) Uani 1 1 d . . . H26C H 0.5757 0.5175 -0.2868 0.060 Uiso 1 1 calc R . . C26D C 0.5734(3) 0.0477(3) 0.6922(3) 0.0496(14) Uani 1 1 d . . . H26D H 0.5919 0.0062 0.7171 0.059 Uiso 1 1 calc R . . C26B C 0.9456(3) 0.1388(3) 0.0436(3) 0.0606(16) Uani 1 1 d . . . H26B H 0.9253 0.1156 0.0212 0.073 Uiso 1 1 calc R . . C26A C 0.9311(3) -0.3563(3) 0.0455(3) 0.0623(16) Uani 1 1 d . . . H26A H 0.9100 -0.3796 0.0236 0.075 Uiso 1 1 calc R . . C27C C 0.6030(2) 0.6055(2) -0.3477(2) 0.0385(11) Uani 1 1 d . . . H27C H 0.6488 0.5949 -0.3447 0.046 Uiso 1 1 calc R . . C27D C 0.6142(2) 0.0962(2) 0.6571(2) 0.0376(11) Uani 1 1 d . . . H27D H 0.6605 0.0874 0.6580 0.045 Uiso 1 1 calc R . . C27A C 0.8935(2) -0.3192(3) 0.0848(3) 0.0455(13) Uani 1 1 d . . . H27A H 0.8469 -0.3178 0.0901 0.055 Uiso 1 1 calc R . . C27B C 0.9071(3) 0.1747(3) 0.0841(3) 0.0475(13) Uani 1 1 d . . . H27B H 0.8606 0.1749 0.0895 0.057 Uiso 1 1 calc R . . C28C C 0.6428(2) 0.7303(2) -0.5124(2) 0.0306(10) Uani 1 1 d . . . C28D C 0.6484(2) 0.2229(2) 0.4941(2) 0.0305(10) Uani 1 1 d . . . C28B C 0.8989(2) 0.2041(3) 0.2494(3) 0.0439(13) Uani 1 1 d . . . C28A C 0.8861(2) -0.2913(2) 0.2496(3) 0.0429(13) Uani 1 1 d . . . C29C C 0.6793(2) 0.7789(3) -0.5550(2) 0.0434(12) Uani 1 1 d . . . H29C H 0.6986 0.8099 -0.5402 0.052 Uiso 1 1 calc R . . C29D C 0.6876(2) 0.2694(3) 0.4514(2) 0.0409(12) Uani 1 1 d . . . H29D H 0.7069 0.3006 0.4660 0.049 Uiso 1 1 calc R . . C29B C 0.8595(3) 0.2228(3) 0.2994(3) 0.0564(16) Uani 1 1 d . . . H29B H 0.8278 0.2610 0.2911 0.068 Uiso 1 1 calc R . . C29A C 0.8452(3) -0.2724(3) 0.2993(3) 0.0567(16) Uani 1 1 d . . . H29A H 0.8136 -0.2343 0.2910 0.068 Uiso 1 1 calc R . . C30C C 0.6873(3) 0.7818(3) -0.6190(3) 0.0550(15) Uani 1 1 d . . . H30C H 0.7117 0.8149 -0.6479 0.066 Uiso 1 1 calc R . . C30D C 0.6980(3) 0.2699(3) 0.3881(3) 0.0514(14) Uani 1 1 d . . . H30D H 0.7245 0.3014 0.3596 0.062 Uiso 1 1 calc R . . C30B C 0.8659(3) 0.1861(4) 0.3616(3) 0.070(2) Uani 1 1 d . . . H30B H 0.8385 0.1993 0.3954 0.084 Uiso 1 1 calc R . . C30A C 0.8514(3) -0.3105(4) 0.3620(3) 0.077(2) Uani 1 1 d . . . H30A H 0.8237 -0.2981 0.3959 0.092 Uiso 1 1 calc R . . C31C C 0.6595(3) 0.7361(3) -0.6406(3) 0.0547(15) Uani 1 1 d . . . H31C H 0.6652 0.7381 -0.6843 0.066 Uiso 1 1 calc R . . C31D C 0.6698(3) 0.2244(3) 0.3661(3) 0.0541(15) Uani 1 1 d . . . H31D H 0.6771 0.2249 0.3228 0.065 Uiso 1 1 calc R . . C31A C 0.8970(3) -0.3650(3) 0.3735(4) 0.087(3) Uani 1 1 d . . . H31A H 0.9005 -0.3907 0.4156 0.105 Uiso 1 1 calc R . . C31B C 0.9110(3) 0.1319(3) 0.3736(3) 0.079(3) Uani 1 1 d . . . H31B H 0.9153 0.1074 0.4160 0.095 Uiso 1 1 calc R . . C32C C 0.6237(3) 0.6878(3) -0.5990(3) 0.0524(14) Uani 1 1 d . . . H32C H 0.6053 0.6564 -0.6142 0.063 Uiso 1 1 calc R . . C32D C 0.6311(3) 0.1784(3) 0.4079(3) 0.0485(14) Uani 1 1 d . . . H32D H 0.6119 0.1472 0.3931 0.058 Uiso 1 1 calc R . . C32A C 0.9391(4) -0.3838(3) 0.3240(4) 0.081(3) Uani 1 1 d . . . H32A H 0.9714 -0.4214 0.3327 0.098 Uiso 1 1 calc R . . C32B C 0.9519(3) 0.1113(3) 0.3245(4) 0.071(2) Uani 1 1 d . . . H32B H 0.9837 0.0733 0.3335 0.086 Uiso 1 1 calc R . . C33C C 0.6144(2) 0.6849(2) -0.5344(2) 0.0379(11) Uani 1 1 d . . . H33C H 0.5891 0.6523 -0.5059 0.045 Uiso 1 1 calc R . . C33D C 0.6202(2) 0.1779(2) 0.4718(2) 0.0367(11) Uani 1 1 d . . . H33D H 0.5933 0.1465 0.5001 0.044 Uiso 1 1 calc R . . C33B C 0.9451(3) 0.1477(3) 0.2613(3) 0.0567(16) Uani 1 1 d . . . H33B H 0.9716 0.1339 0.2274 0.068 Uiso 1 1 calc R . . C33A C 0.9330(3) -0.3469(3) 0.2617(3) 0.0636(19) Uani 1 1 d . . . H33A H 0.9608 -0.3597 0.2280 0.076 Uiso 1 1 calc R . . C34C C 0.5975(2) 0.8091(2) -0.4214(2) 0.0321(10) Uani 1 1 d . . . C34D C 0.6016(2) 0.3021(2) 0.5848(2) 0.0303(10) Uani 1 1 d . . . C34A C 0.9164(2) -0.1646(2) 0.1624(2) 0.0367(11) Uani 1 1 d . . . C34B C 0.9240(2) 0.3315(2) 0.1603(2) 0.0365(11) Uani 1 1 d . . . C35C C 0.5538(2) 0.8476(2) -0.4640(3) 0.0407(12) Uani 1 1 d . . . H35C H 0.5460 0.8324 -0.4988 0.049 Uiso 1 1 calc R . . C35D C 0.5589(2) 0.3414(3) 0.5417(3) 0.0422(12) Uani 1 1 d . . . H35D H 0.5516 0.3259 0.5069 0.051 Uiso 1 1 calc R . . C35B C 0.9759(2) 0.3327(3) 0.1938(3) 0.0496(14) Uani 1 1 d . . . H35B H 0.9898 0.2937 0.2249 0.060 Uiso 1 1 calc R . . C35A C 0.9691(2) -0.1667(3) 0.1964(3) 0.0480(14) Uani 1 1 d . . . H35A H 0.9815 -0.2065 0.2274 0.058 Uiso 1 1 calc R . . C36C C 0.5222(3) 0.9086(3) -0.4545(3) 0.0521(15) Uani 1 1 d . . . H36C H 0.4922 0.9345 -0.4827 0.063 Uiso 1 1 calc R . . C36D C 0.5277(3) 0.4022(3) 0.5497(3) 0.0510(14) Uani 1 1 d . . . H36D H 0.4984 0.4280 0.5207 0.061 Uiso 1 1 calc R . . C36A C 1.0035(3) -0.1100(3) 0.1847(3) 0.0603(17) Uani 1 1 d . . . H36A H 1.0402 -0.1119 0.2066 0.072 Uiso 1 1 calc R . . C36B C 1.0075(3) 0.3913(3) 0.1816(3) 0.0604(17) Uani 1 1 d . . . H36B H 1.0430 0.3919 0.2043 0.073 Uiso 1 1 calc R . . C37C C 0.5336(3) 0.9318(3) -0.4047(3) 0.0534(15) Uani 1 1 d . . . H37C H 0.5113 0.9733 -0.3987 0.064 Uiso 1 1 calc R . . C37D C 0.5385(3) 0.4257(3) 0.5994(3) 0.0539(15) Uani 1 1 d . . . H37D H 0.5166 0.4675 0.6047 0.065 Uiso 1 1 calc R . . C37B C 0.9873(3) 0.4483(3) 0.1365(3) 0.0613(17) Uani 1 1 d . . . H37B H 1.0097 0.4875 0.1274 0.074 Uiso 1 1 calc R . . C37A C 0.9839(3) -0.0511(3) 0.1409(3) 0.0630(18) Uani 1 1 d . . . H37A H 1.0078 -0.0130 0.1326 0.076 Uiso 1 1 calc R . . C38C C 0.5780(3) 0.8946(3) -0.3630(3) 0.0496(13) Uani 1 1 d . . . H38C H 0.5864 0.9109 -0.3290 0.059 Uiso 1 1 calc R . . C38D C 0.5814(3) 0.3883(3) 0.6416(3) 0.0511(14) Uani 1 1 d . . . H38D H 0.5892 0.4048 0.6757 0.061 Uiso 1 1 calc R . . C38B C 0.9344(3) 0.4481(3) 0.1045(3) 0.0568(16) Uani 1 1 d . . . H38B H 0.9197 0.4877 0.0745 0.068 Uiso 1 1 calc R . . C38A C 0.9299(3) -0.0476(3) 0.1094(3) 0.0582(17) Uani 1 1 d . . . H38A H 0.9159 -0.0067 0.0806 0.070 Uiso 1 1 calc R . . C39C C 0.6099(2) 0.8333(2) -0.3717(2) 0.0372(11) Uani 1 1 d . . . H39C H 0.6402 0.8079 -0.3436 0.045 Uiso 1 1 calc R . . C39A C 0.8959(2) -0.1044(3) 0.1199(3) 0.0449(13) Uani 1 1 d . . . H39A H 0.8589 -0.1020 0.0982 0.054 Uiso 1 1 calc R . . C39B C 0.9022(2) 0.3896(3) 0.1163(3) 0.0441(13) Uani 1 1 d . . . H39B H 0.8659 0.3897 0.0944 0.053 Uiso 1 1 calc R . . C39D C 0.6130(2) 0.3269(3) 0.6345(2) 0.0394(11) Uani 1 1 d . . . H39D H 0.6426 0.3017 0.6635 0.047 Uiso 1 1 calc R . . C401 C 0.5218(4) 0.6133(3) 0.0661(4) 0.087(2) Uani 1 1 d . . . C402 C 0.5816(3) 0.6147(3) 0.0884(4) 0.0719(19) Uani 1 1 d . . . H40A H 0.6197 0.6239 0.0593 0.086 Uiso 1 1 calc R . . C403 C 0.5863(5) 0.6022(4) 0.1554(4) 0.104(3) Uani 1 1 d . . . H40B H 0.6278 0.6039 0.1682 0.125 Uiso 1 1 calc R . . C404 C 0.5369(5) 0.5887(4) 0.1993(5) 0.129(4) Uani 1 1 d . . . H40H H 0.5421 0.5803 0.2427 0.155 Uiso 1 1 calc R . . C405 C 0.4755(4) 0.5872(4) 0.1790(5) 0.109(3) Uani 1 1 d . . . H40C H 0.4386 0.5786 0.2098 0.131 Uiso 1 1 calc R . . C406 C 0.4658(4) 0.5986(4) 0.1105(4) 0.101(3) Uani 1 1 d . . . H40D H 0.4244 0.5961 0.0979 0.122 Uiso 1 1 calc R . . C407 C 0.5116(5) 0.6257(5) -0.0022(4) 0.153(4) Uani 1 1 d . . . H40E H 0.5532 0.6352 -0.0286 0.230 Uiso 1 1 calc R . . H40F H 0.4786 0.6644 -0.0136 0.230 Uiso 1 1 calc R . . H40G H 0.4965 0.5857 -0.0089 0.230 Uiso 1 1 calc R . . B1C B 0.7983(2) 0.7862(2) -0.3082(2) 0.0263(10) Uani 1 1 d . . . H50C H 0.7626 0.7613 -0.3144 0.032 Uiso 1 1 calc R . . B1D B 0.8029(2) 0.2841(3) 0.6928(2) 0.0274(10) Uani 1 1 d . . . H50D H 0.7688 0.2567 0.6875 0.033 Uiso 1 1 calc R . . B1A B 0.7067(2) -0.0639(3) 0.0742(2) 0.0290(11) Uani 1 1 d . . . H50A H 0.7397 -0.1044 0.0771 0.035 Uiso 1 1 calc R . . B1B B 0.7092(2) 0.4188(3) 0.0756(2) 0.0318(12) Uani 1 1 d . . . H50B H 0.7436 0.3798 0.0759 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 Au1C 0.03120(8) 0.03687(10) 0.02836(10) -0.01130(8) -0.00574(7) -0.00416(7) Au1A 0.02617(8) 0.03768(11) 0.03750(12) -0.00315(8) -0.00572(7) -0.00515(7) Au1B 0.02784(8) 0.04439(12) 0.03902(12) -0.00336(9) -0.00571(8) -0.00751(8) Au1D 0.02979(8) 0.03659(10) 0.02753(10) -0.01180(8) -0.00617(7) -0.00284(7) S1C 0.0387(6) 0.0262(6) 0.0430(8) -0.0093(5) -0.0110(5) -0.0013(5) S1A 0.0279(5) 0.0347(6) 0.0396(7) -0.0136(5) -0.0025(5) -0.0067(4) S1B 0.0304(5) 0.0423(7) 0.0432(8) -0.0148(6) -0.0025(5) -0.0100(5) S1D 0.0339(5) 0.0255(6) 0.0429(7) -0.0093(5) -0.0101(5) -0.0011(4) S2C 0.0599(7) 0.0294(6) 0.0229(6) -0.0106(5) 0.0025(5) -0.0142(5) S2A 0.0661(8) 0.0314(7) 0.0226(6) -0.0021(5) -0.0051(6) -0.0093(6) S2D 0.0604(7) 0.0281(6) 0.0225(6) -0.0100(5) 0.0026(5) -0.0121(5) S2B 0.0605(8) 0.0435(7) 0.0231(7) -0.0032(5) -0.0067(6) -0.0082(6) S3C 0.0270(5) 0.0748(10) 0.0350(7) -0.0185(7) -0.0035(5) 0.0031(6) S3D 0.0268(5) 0.0685(9) 0.0306(7) -0.0132(6) -0.0031(5) 0.0017(5) S3A 0.0305(6) 0.0884(11) 0.0299(7) -0.0021(7) -0.0048(5) -0.0127(6) S3B 0.0297(6) 0.1141(14) 0.0340(8) 0.0049(8) -0.0009(5) -0.0046(7) P1C 0.0318(5) 0.0270(6) 0.0240(6) -0.0066(5) -0.0062(4) -0.0032(4) P1D 0.0305(5) 0.0289(6) 0.0243(6) -0.0080(5) -0.0061(4) -0.0016(4) P1B 0.0289(5) 0.0361(7) 0.0427(8) -0.0031(6) -0.0083(5) -0.0051(5) P1A 0.0272(5) 0.0319(7) 0.0463(8) -0.0040(6) -0.0092(5) -0.0043(5) N1C 0.0306(18) 0.034(2) 0.041(2) -0.0116(18) -0.0011(17) 0.0037(16) N1D 0.0256(16) 0.031(2) 0.039(2) -0.0096(18) 0.0002(16) 0.0032(15) N1B 0.0314(18) 0.048(2) 0.029(2) -0.0145(18) 0.0042(16) -0.0135(17) N1A 0.0281(17) 0.042(2) 0.034(2) -0.0140(18) 0.0009(16) -0.0099(16) N2C 0.0252(16) 0.028(2) 0.031(2) -0.0093(16) 0.0006(14) -0.0042(14) N2D 0.0254(16) 0.029(2) 0.026(2) -0.0087(16) -0.0027(14) -0.0029(14) N2B 0.0338(18) 0.037(2) 0.025(2) -0.0096(17) -0.0024(15) -0.0070(16) N2A 0.0299(17) 0.032(2) 0.023(2) -0.0066(16) 0.0008(14) -0.0052(15) N3C 0.0237(15) 0.034(2) 0.022(2) -0.0054(16) -0.0015(14) -0.0027(14) N3A 0.0292(17) 0.035(2) 0.024(2) -0.0030(16) -0.0038(15) -0.0064(15) N3B 0.0287(17) 0.044(2) 0.025(2) -0.0110(17) -0.0041(15) -0.0036(16) N3D 0.0226(15) 0.035(2) 0.026(2) -0.0098(16) -0.0018(14) -0.0042(14) N4C 0.0343(18) 0.039(2) 0.027(2) -0.0096(17) -0.0037(16) -0.0072(16) N4B 0.0359(19) 0.047(2) 0.024(2) -0.0053(18) -0.0058(16) -0.0080(17) N4D 0.0301(17) 0.040(2) 0.025(2) -0.0092(17) -0.0040(15) -0.0077(16) N4A 0.0336(18) 0.035(2) 0.019(2) -0.0055(16) -0.0055(15) -0.0039(15) N5C 0.0303(17) 0.031(2) 0.025(2) -0.0141(16) 0.0013(15) -0.0043(15) N5D 0.0311(17) 0.031(2) 0.0197(19) -0.0108(15) 0.0007(14) -0.0056(15) N5A 0.0381(19) 0.032(2) 0.020(2) -0.0009(16) -0.0033(15) -0.0094(16) N5B 0.0384(19) 0.044(2) 0.024(2) -0.0051(18) -0.0054(16) -0.0147(17) N6C 0.0353(18) 0.030(2) 0.024(2) -0.0113(16) -0.0019(15) -0.0045(15) N6A 0.052(2) 0.036(2) 0.026(2) -0.0010(17) -0.0114(18) -0.0149(18) N6D 0.0368(19) 0.033(2) 0.027(2) -0.0115(17) -0.0038(16) 0.0004(16) N6B 0.058(2) 0.057(3) 0.025(2) -0.004(2) -0.0100(19) -0.028(2) C1C 0.031(2) 0.028(2) 0.021(2) -0.0028(18) -0.0045(17) 0.0020(17) C1D 0.0282(19) 0.028(2) 0.022(2) -0.0012(18) -0.0032(17) -0.0007(17) C1A 0.0259(19) 0.042(3) 0.025(2) -0.010(2) -0.0033(17) -0.0088(18) C1B 0.028(2) 0.047(3) 0.024(2) -0.012(2) -0.0025(17) -0.0139(19) C2C 0.028(2) 0.041(3) 0.041(3) -0.005(2) -0.002(2) -0.006(2) C2D 0.028(2) 0.036(3) 0.040(3) -0.006(2) 0.0040(19) -0.0083(19) C2B 0.032(2) 0.055(3) 0.039(3) -0.018(3) 0.005(2) -0.007(2) C2A 0.030(2) 0.041(3) 0.045(3) -0.015(2) 0.001(2) 0.001(2) C3C 0.032(2) 0.036(3) 0.033(3) -0.009(2) -0.0006(19) -0.0095(19) C3D 0.034(2) 0.032(3) 0.036(3) -0.007(2) -0.002(2) -0.0080(19) C3A 0.037(2) 0.030(3) 0.037(3) -0.008(2) 0.002(2) 0.0015(19) C3B 0.040(2) 0.038(3) 0.039(3) -0.013(2) -0.001(2) -0.003(2) C4C 0.031(2) 0.031(2) 0.026(2) -0.0085(19) -0.0053(18) -0.0053(18) C4A 0.036(2) 0.033(3) 0.022(2) -0.0018(19) -0.0036(18) -0.0035(19) C4D 0.030(2) 0.032(2) 0.026(2) -0.0091(19) -0.0030(17) -0.0067(18) C4B 0.034(2) 0.040(3) 0.024(3) -0.008(2) -0.0029(18) -0.0022(19) C5C 0.027(2) 0.045(3) 0.034(3) -0.009(2) -0.0055(19) -0.0009(19) C5A 0.028(2) 0.047(3) 0.028(3) -0.009(2) -0.0042(18) -0.0033(19) C5B 0.028(2) 0.061(3) 0.035(3) -0.005(3) -0.006(2) -0.007(2) C5D 0.0247(19) 0.049(3) 0.030(3) -0.007(2) -0.0031(18) -0.0035(19) C6C 0.035(2) 0.052(3) 0.035(3) -0.008(2) -0.014(2) -0.005(2) C6A 0.037(2) 0.042(3) 0.029(3) -0.005(2) -0.009(2) -0.002(2) C6D 0.030(2) 0.053(3) 0.032(3) -0.008(2) -0.0103(19) -0.006(2) C6B 0.036(2) 0.069(4) 0.033(3) 0.005(3) -0.011(2) -0.009(2) C7C 0.030(2) 0.028(2) 0.027(2) -0.0103(19) -0.0005(17) -0.0040(17) C7D 0.031(2) 0.028(2) 0.022(2) -0.0090(18) 0.0016(17) -0.0020(17) C7B 0.036(2) 0.046(3) 0.025(3) -0.009(2) -0.0029(19) -0.014(2) C7A 0.038(2) 0.035(3) 0.022(2) -0.0061(19) -0.0027(18) -0.0082(19) C8C 0.051(3) 0.033(3) 0.029(3) -0.016(2) -0.007(2) -0.001(2) C8D 0.057(3) 0.034(3) 0.025(3) -0.014(2) -0.004(2) 0.002(2) C8A 0.055(3) 0.038(3) 0.022(3) 0.005(2) -0.009(2) -0.014(2) C8B 0.059(3) 0.053(3) 0.033(3) -0.001(3) -0.005(2) -0.032(3) C9C 0.051(3) 0.034(3) 0.032(3) -0.017(2) -0.005(2) -0.003(2) C9B 0.077(4) 0.059(4) 0.035(3) -0.003(3) -0.010(3) -0.040(3) C9D 0.059(3) 0.033(3) 0.031(3) -0.019(2) -0.008(2) 0.000(2) C9A 0.064(3) 0.029(3) 0.035(3) 0.000(2) -0.010(2) -0.015(2) C10C 0.046(3) 0.051(4) 0.083(5) -0.029(3) 0.006(3) 0.015(3) C10A 0.033(2) 0.042(3) 0.054(4) -0.019(3) 0.007(2) -0.012(2) C10B 0.035(2) 0.055(3) 0.047(3) -0.021(3) 0.008(2) -0.019(2) C10D 0.038(3) 0.046(3) 0.075(4) -0.030(3) 0.007(3) 0.009(2) C11A 0.058(3) 0.055(4) 0.049(4) -0.014(3) 0.015(3) -0.021(3) C11B 0.043(3) 0.079(5) 0.082(5) -0.029(4) 0.019(3) -0.027(3) C11D 0.087(5) 0.076(5) 0.062(5) -0.037(4) 0.018(4) 0.011(4) C11C 0.109(6) 0.077(5) 0.063(5) -0.042(4) 0.014(4) 0.008(4) C12A 0.040(3) 0.056(4) 0.067(4) -0.027(3) -0.005(3) -0.015(2) C12D 0.052(3) 0.037(3) 0.107(6) -0.015(3) -0.021(3) 0.016(3) C12B 0.049(3) 0.080(5) 0.082(5) -0.044(4) 0.006(3) -0.033(3) C12C 0.072(4) 0.039(4) 0.113(6) -0.010(4) -0.016(4) 0.024(3) C13C 0.040(3) 0.086(5) 0.158(8) -0.054(5) 0.027(4) 0.016(3) C13A 0.037(3) 0.066(4) 0.092(5) -0.037(4) 0.022(3) -0.016(3) C13B 0.072(4) 0.071(4) 0.048(4) -0.007(3) 0.009(3) -0.028(3) C13D 0.041(3) 0.071(5) 0.154(8) -0.054(5) 0.020(4) 0.007(3) C14C 0.043(2) 0.045(3) 0.027(3) -0.010(2) 0.004(2) -0.008(2) C14B 0.052(3) 0.058(3) 0.018(3) 0.000(2) -0.001(2) -0.019(3) C14D 0.039(2) 0.045(3) 0.019(2) -0.008(2) -0.0010(19) -0.003(2) C14A 0.044(2) 0.040(3) 0.019(2) -0.006(2) -0.0019(19) -0.007(2) C15C 0.070(4) 0.074(4) 0.017(3) -0.001(3) -0.003(2) -0.005(3) C15D 0.051(3) 0.069(4) 0.043(4) -0.009(3) 0.009(3) -0.021(3) C15A 0.077(4) 0.049(3) 0.037(3) -0.008(3) 0.000(3) -0.027(3) C15B 0.077(4) 0.166(8) 0.026(4) 0.020(4) -0.016(3) -0.044(5) C16C 0.105(5) 0.046(4) 0.036(3) -0.016(3) 0.006(3) 0.000(3) C16A 0.057(3) 0.054(3) 0.034(3) -0.015(3) 0.006(2) -0.001(3) C16D 0.060(3) 0.065(4) 0.025(3) -0.007(3) -0.004(2) -0.009(3) C16B 0.109(5) 0.076(5) 0.034(4) -0.021(3) 0.022(3) -0.020(4) C17C 0.066(4) 0.085(5) 0.040(4) -0.013(3) 0.018(3) -0.032(3) C17A 0.057(3) 0.069(4) 0.022(3) -0.007(3) -0.006(2) -0.007(3) C17B 0.076(4) 0.050(3) 0.043(4) -0.009(3) 0.006(3) -0.026(3) C17D 0.099(5) 0.055(4) 0.034(3) -0.019(3) -0.001(3) 0.010(3) C18C 0.052(3) 0.026(2) 0.026(3) -0.006(2) 0.000(2) -0.004(2) C18D 0.045(3) 0.031(3) 0.030(3) -0.005(2) 0.003(2) -0.002(2) C18A 0.074(4) 0.045(3) 0.028(3) -0.008(2) -0.015(3) -0.015(3) C18B 0.077(4) 0.075(4) 0.033(3) -0.014(3) -0.017(3) -0.031(3) C19C 0.101(5) 0.030(3) 0.043(4) -0.006(3) 0.024(3) -0.008(3) C19D 0.082(4) 0.031(3) 0.042(3) -0.007(2) -0.004(3) 0.008(3) C19B 0.167(8) 0.106(6) 0.060(5) -0.020(4) -0.026(5) -0.085(6) C19A 0.149(7) 0.063(4) 0.049(4) -0.016(3) -0.035(4) -0.040(4) C20C 0.068(3) 0.033(3) 0.036(3) -0.006(2) -0.004(3) -0.001(2) C20D 0.086(4) 0.032(3) 0.047(4) -0.005(3) 0.029(3) -0.006(3) C20A 0.093(5) 0.088(5) 0.057(4) -0.026(4) -0.044(4) -0.001(4) C20B 0.083(5) 0.115(6) 0.060(5) -0.032(4) -0.032(4) -0.014(4) C21B 0.097(5) 0.075(5) 0.041(4) -0.024(3) -0.006(3) -0.020(4) C21C 0.073(4) 0.053(4) 0.056(4) 0.000(3) -0.032(3) -0.009(3) C21A 0.103(5) 0.072(5) 0.035(4) -0.024(3) 0.010(3) -0.019(4) C21D 0.067(4) 0.058(4) 0.056(4) 0.005(3) -0.024(3) -0.012(3) C22C 0.036(2) 0.028(2) 0.025(2) -0.0080(19) -0.0043(18) -0.0049(18) C22D 0.033(2) 0.038(3) 0.024(2) -0.009(2) 0.0001(18) -0.0075(19) C22B 0.038(2) 0.037(3) 0.049(3) -0.004(2) -0.002(2) -0.006(2) C22A 0.032(2) 0.035(3) 0.056(4) -0.009(2) -0.004(2) -0.003(2) C23C 0.038(2) 0.043(3) 0.048(3) -0.010(2) -0.012(2) -0.005(2) C23D 0.033(2) 0.048(3) 0.051(3) -0.012(3) -0.009(2) -0.004(2) C23A 0.035(3) 0.060(4) 0.125(6) -0.039(4) -0.004(3) -0.002(3) C23B 0.039(3) 0.064(4) 0.103(6) -0.037(4) -0.006(3) -0.002(3) C24C 0.039(3) 0.064(4) 0.061(4) -0.018(3) -0.001(3) -0.017(3) C24D 0.039(3) 0.068(4) 0.066(4) -0.025(3) 0.004(3) -0.015(3) C24B 0.044(3) 0.071(5) 0.117(7) -0.035(5) 0.009(4) 0.008(3) C24A 0.045(3) 0.066(5) 0.139(8) -0.038(5) 0.016(4) -0.001(3) C25C 0.059(3) 0.058(4) 0.056(4) -0.015(3) 0.009(3) -0.029(3) C25A 0.068(4) 0.049(4) 0.080(5) -0.015(4) 0.015(4) 0.008(3) C25D 0.058(3) 0.054(4) 0.050(4) -0.012(3) 0.003(3) -0.028(3) C25B 0.071(4) 0.053(4) 0.077(5) -0.015(4) 0.011(4) 0.012(3) C26C 0.068(3) 0.038(3) 0.044(3) -0.006(3) -0.005(3) -0.013(3) C26D 0.068(3) 0.037(3) 0.045(3) -0.006(3) -0.012(3) -0.015(3) C26B 0.077(4) 0.048(4) 0.054(4) -0.013(3) -0.010(3) 0.004(3) C26A 0.075(4) 0.048(4) 0.063(4) -0.015(3) -0.009(3) -0.001(3) C27C 0.043(2) 0.039(3) 0.033(3) -0.008(2) -0.002(2) -0.005(2) C27D 0.042(2) 0.035(3) 0.039(3) -0.009(2) -0.010(2) -0.007(2) C27A 0.043(3) 0.040(3) 0.049(3) -0.010(3) 0.000(2) 0.002(2) C27B 0.046(3) 0.046(3) 0.045(3) -0.005(3) -0.003(2) -0.003(2) C28C 0.035(2) 0.032(2) 0.026(3) -0.009(2) -0.0066(18) 0.0005(18) C28D 0.033(2) 0.033(2) 0.022(2) -0.0050(19) -0.0051(18) 0.0042(18) C28B 0.041(3) 0.036(3) 0.052(4) 0.003(2) -0.014(2) -0.014(2) C28A 0.037(2) 0.031(3) 0.059(4) 0.004(2) -0.021(2) -0.013(2) C29C 0.052(3) 0.047(3) 0.031(3) -0.005(2) -0.008(2) -0.009(2) C29D 0.049(3) 0.051(3) 0.022(3) -0.007(2) -0.006(2) -0.007(2) C29B 0.046(3) 0.069(4) 0.046(4) 0.008(3) -0.010(3) -0.020(3) C29A 0.044(3) 0.068(4) 0.050(4) 0.006(3) -0.013(3) -0.013(3) C30C 0.059(3) 0.069(4) 0.030(3) -0.001(3) 0.001(3) -0.011(3) C30D 0.052(3) 0.068(4) 0.030(3) -0.006(3) -0.004(2) -0.005(3) C30B 0.061(4) 0.086(5) 0.054(4) 0.014(4) -0.016(3) -0.034(4) C30A 0.072(4) 0.098(6) 0.051(4) 0.019(4) -0.015(3) -0.044(4) C31C 0.056(3) 0.084(5) 0.022(3) -0.015(3) -0.005(2) 0.001(3) C31D 0.059(3) 0.079(4) 0.026(3) -0.021(3) -0.009(2) 0.006(3) C31A 0.086(5) 0.071(5) 0.090(6) 0.046(4) -0.048(5) -0.051(4) C31B 0.087(5) 0.074(5) 0.066(5) 0.035(4) -0.039(4) -0.051(4) C32C 0.055(3) 0.075(4) 0.040(3) -0.032(3) -0.012(3) -0.005(3) C32D 0.057(3) 0.055(4) 0.043(3) -0.026(3) -0.019(3) 0.001(3) C32A 0.091(5) 0.037(4) 0.112(7) 0.019(4) -0.060(5) -0.021(3) C32B 0.081(4) 0.039(3) 0.090(6) 0.014(4) -0.043(4) -0.020(3) C33C 0.042(2) 0.041(3) 0.033(3) -0.011(2) -0.009(2) -0.001(2) C33D 0.041(2) 0.040(3) 0.034(3) -0.015(2) -0.010(2) -0.004(2) C33B 0.061(3) 0.040(3) 0.072(4) -0.004(3) -0.032(3) -0.012(3) C33A 0.063(3) 0.038(3) 0.092(5) -0.001(3) -0.044(4) -0.008(3) C34C 0.038(2) 0.025(2) 0.034(3) -0.006(2) -0.005(2) -0.0037(18) C34D 0.032(2) 0.025(2) 0.034(3) -0.010(2) -0.0028(19) 0.0001(17) C34A 0.034(2) 0.032(3) 0.043(3) -0.004(2) -0.008(2) -0.0056(19) C34B 0.031(2) 0.035(3) 0.043(3) -0.007(2) -0.007(2) -0.0069(19) C35C 0.046(3) 0.033(3) 0.046(3) -0.015(2) -0.011(2) 0.000(2) C35D 0.043(3) 0.042(3) 0.045(3) -0.016(2) -0.012(2) 0.001(2) C35B 0.041(3) 0.044(3) 0.059(4) 0.001(3) -0.021(3) -0.002(2) C35A 0.041(3) 0.037(3) 0.063(4) 0.003(3) -0.022(3) -0.009(2) C36C 0.057(3) 0.034(3) 0.067(4) -0.012(3) -0.024(3) 0.006(2) C36D 0.050(3) 0.035(3) 0.066(4) -0.008(3) -0.016(3) 0.006(2) C36A 0.049(3) 0.054(4) 0.081(5) -0.007(3) -0.030(3) -0.016(3) C36B 0.049(3) 0.052(4) 0.084(5) -0.008(3) -0.029(3) -0.015(3) C37C 0.064(3) 0.033(3) 0.064(4) -0.021(3) -0.001(3) 0.006(3) C37D 0.058(3) 0.037(3) 0.069(4) -0.026(3) -0.002(3) 0.005(3) C37B 0.066(4) 0.043(3) 0.073(5) -0.004(3) -0.009(3) -0.021(3) C37A 0.068(4) 0.046(4) 0.076(5) -0.002(3) -0.019(3) -0.026(3) C38C 0.066(3) 0.043(3) 0.044(3) -0.019(3) -0.006(3) -0.005(3) C38D 0.069(4) 0.046(3) 0.045(4) -0.025(3) -0.004(3) -0.004(3) C38B 0.068(4) 0.039(3) 0.058(4) 0.007(3) -0.019(3) -0.012(3) C38A 0.073(4) 0.039(3) 0.061(4) 0.009(3) -0.027(3) -0.024(3) C39C 0.045(3) 0.033(3) 0.034(3) -0.010(2) -0.005(2) -0.001(2) C39A 0.048(3) 0.038(3) 0.049(3) 0.000(2) -0.021(2) -0.009(2) C39B 0.043(3) 0.043(3) 0.045(3) -0.004(3) -0.012(2) -0.005(2) C39D 0.048(3) 0.043(3) 0.029(3) -0.013(2) -0.004(2) -0.003(2) C401 0.090(5) 0.057(5) 0.108(7) -0.012(4) -0.019(5) 0.002(4) C402 0.064(4) 0.060(4) 0.090(6) -0.016(4) -0.007(4) -0.009(3) C403 0.120(7) 0.078(6) 0.105(8) -0.021(5) 0.002(6) -0.002(5) C404 0.148(9) 0.081(7) 0.134(10) -0.017(6) 0.025(8) 0.007(7) C405 0.101(7) 0.075(6) 0.131(9) -0.002(6) 0.004(6) -0.006(5) C406 0.083(5) 0.076(6) 0.124(8) 0.004(5) 0.009(5) -0.016(4) C407 0.194(11) 0.168(11) 0.100(8) -0.024(7) -0.062(8) -0.003(9) B1C 0.025(2) 0.030(3) 0.026(3) -0.011(2) -0.0012(19) -0.0042(19) B1D 0.027(2) 0.031(3) 0.026(3) -0.011(2) -0.0017(19) -0.0030(19) B1A 0.031(2) 0.033(3) 0.023(3) -0.005(2) -0.003(2) -0.007(2) B1B 0.031(2) 0.043(3) 0.022(3) -0.006(2) -0.003(2) -0.009(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 Au1C P1C 2.2492(11) . ? Au1C S1C 2.3400(11) . ? Au1C S2C 2.8352(11) . ? Au1A P1A 2.2535(11) . ? Au1A S1A 2.3488(11) . ? Au1A S2A 2.8291(14) . ? Au1B P1B 2.2474(11) . ? Au1B S1B 2.3488(11) . ? Au1B S2B 2.8455(14) . ? Au1D P1D 2.2492(11) . ? Au1D S1D 2.3442(11) . ? Au1D S2D 2.8441(12) . ? S1C C1C 1.725(4) . ? S1A C1A 1.732(5) . ? S1B C1B 1.721(5) . ? S1D C1D 1.730(4) . ? S2C C7C 1.694(4) . ? S2A C7A 1.702(4) . ? S2D C7D 1.698(4) . ? S2B C7B 1.699(5) . ? S3C C4C 1.696(4) . ? S3D C4D 1.688(4) . ? S3A C4A 1.688(4) . ? S3B C4B 1.681(4) . ? P1C C22C 1.810(4) . ? P1C C34C 1.814(5) . ? P1C C28C 1.822(5) . ? P1D C28D 1.816(5) . ? P1D C22D 1.818(4) . ? P1D C34D 1.819(4) . ? P1B C22B 1.806(6) . ? P1B C34B 1.817(5) . ? P1B C28B 1.823(5) . ? P1A C34A 1.812(5) . ? P1A C22A 1.812(5) . ? P1A C28A 1.828(5) . ? N1C C1C 1.357(5) . ? N1C C2C 1.376(6) . ? N1C C10C 1.505(6) . ? N1D C1D 1.359(5) . ? N1D C2D 1.378(6) . ? N1D C10D 1.493(6) . ? N1B C1B 1.358(5) . ? N1B C2B 1.378(6) . ? N1B C10B 1.516(6) . ? N1A C1A 1.360(5) . ? N1A C2A 1.381(6) . ? N1A C10A 1.508(5) . ? N2C C1C 1.342(5) . ? N2C C3C 1.376(5) . ? N2C B1C 1.556(5) . ? N2D C1D 1.345(5) . ? N2D C3D 1.373(5) . ? N2D B1D 1.572(6) . ? N2B C1B 1.348(5) . ? N2B C3B 1.373(6) . ? N2B B1B 1.562(6) . ? N2A C1A 1.349(5) . ? N2A C3A 1.364(5) . ? N2A B1A 1.555(5) . ? N3C C4C 1.362(5) . ? N3C C5C 1.381(5) . ? N3C B1C 1.548(6) . ? N3A C4A 1.368(5) . ? N3A C5A 1.375(5) . ? N3A B1A 1.555(6) . ? N3B C4B 1.371(5) . ? N3B C5B 1.372(5) . ? N3B B1B 1.537(6) . ? N3D C4D 1.374(5) . ? N3D C5D 1.379(5) . ? N3D B1D 1.527(6) . ? N4C C4C 1.369(5) . ? N4C C6C 1.390(5) . ? N4C C14C 1.499(6) . ? N4B C4B 1.366(6) . ? N4B C6B 1.376(6) . ? N4B C14B 1.502(6) . ? N4D C4D 1.373(5) . ? N4D C6D 1.386(5) . ? N4D C14D 1.495(5) . ? N4A C4A 1.361(5) . ? N4A C6A 1.379(5) . ? N4A C14A 1.508(5) . ? N5C C7C 1.363(5) . ? N5C C8C 1.372(5) . ? N5C B1C 1.536(6) . ? N5D C7D 1.356(5) . ? N5D C8D 1.370(6) . ? N5D B1D 1.541(6) . ? N5A C7A 1.353(5) . ? N5A C8A 1.371(6) . ? N5A B1A 1.547(6) . ? N5B C7B 1.356(6) . ? N5B C8B 1.364(6) . ? N5B B1B 1.553(6) . ? N6C C7C 1.369(5) . ? N6C C9C 1.384(6) . ? N6C C18C 1.497(6) . ? N6A C7A 1.364(6) . ? N6A C9A 1.398(6) . ? N6A C18A 1.491(6) . ? N6D C7D 1.361(5) . ? N6D C9D 1.391(6) . ? N6D C18D 1.499(6) . ? N6B C7B 1.353(6) . ? N6B C9B 1.384(6) . ? N6B C18B 1.490(6) . ? C2C C3C 1.328(6) . ? C2D C3D 1.341(6) . ? C2B C3B 1.340(6) . ? C2A C3A 1.339(6) . ? C5C C6C 1.326(7) . ? C5A C6A 1.323(6) . ? C5B C6B 1.325(7) . ? C5D C6D 1.325(6) . ? C8C C9C 1.330(6) . ? C8D C9D 1.326(7) . ? C8A C9A 1.334(7) . ? C8B C9B 1.330(7) . ? C10C C11C 1.503(9) . ? C10C C12C 1.510(8) . ? C10C C13C 1.546(8) . ? C10A C11A 1.507(7) . ? C10A C13A 1.518(7) . ? C10A C12A 1.530(7) . ? C10B C13B 1.515(8) . ? C10B C11B 1.525(7) . ? C10B C12B 1.536(7) . ? C10D C11D 1.506(9) . ? C10D C12D 1.511(8) . ? C10D C13D 1.539(8) . ? C14C C15C 1.508(7) . ? C14C C16C 1.512(7) . ? C14C C17C 1.518(7) . ? C14B C17B 1.507(7) . ? C14B C16B 1.525(8) . ? C14B C15B 1.522(7) . ? C14D C17D 1.509(7) . ? C14D C15D 1.513(7) . ? C14D C16D 1.516(6) . ? C14A C16A 1.515(7) . ? C14A C15A 1.520(7) . ? C14A C17A 1.521(6) . ? C18C C19C 1.510(7) . ? C18C C20C 1.521(6) . ? C18C C21C 1.524(7) . ? C18D C20D 1.510(7) . ? C18D C19D 1.515(7) . ? C18D C21D 1.532(7) . ? C18A C19A 1.516(8) . ? C18A C21A 1.528(8) . ? C18A C20A 1.534(8) . ? C18B C20B 1.524(9) . ? C18B C19B 1.525(8) . ? C18B C21B 1.536(8) . ? C22C C23C 1.380(6) . ? C22C C27C 1.381(6) . ? C22D C23D 1.387(6) . ? C22D C27D 1.388(6) . ? C22B C27B 1.388(7) . ? C22B C23B 1.395(7) . ? C22A C27A 1.385(7) . ? C22A C23A 1.401(7) . ? C23C C24C 1.391(7) . ? C23D C24D 1.376(7) . ? C23A C24A 1.380(9) . ? C23B C24B 1.383(9) . ? C24C C25C 1.369(8) . ? C24D C25D 1.378(8) . ? C24B C25B 1.360(10) . ? C24A C25A 1.350(10) . ? C25C C26C 1.381(8) . ? C25A C26A 1.377(8) . ? C25D C26D 1.374(7) . ? C25B C26B 1.352(9) . ? C26C C27C 1.389(7) . ? C26D C27D 1.383(7) . ? C26B C27B 1.396(8) . ? C26A C27A 1.387(8) . ? C28C C33C 1.380(6) . ? C28C C29C 1.387(6) . ? C28D C33D 1.379(6) . ? C28D C29D 1.393(6) . ? C28B C29B 1.375(8) . ? C28B C33B 1.380(7) . ? C28A C33A 1.379(7) . ? C28A C29A 1.386(8) . ? C29C C30C 1.378(7) . ? C29D C30D 1.374(7) . ? C29B C30B 1.386(8) . ? C29A C30A 1.399(8) . ? C30C C31C 1.372(8) . ? C30D C31D 1.380(8) . ? C30B C31B 1.337(10) . ? C30A C31A 1.346(10) . ? C31C C32C 1.368(8) . ? C31D C32D 1.374(8) . ? C31A C32A 1.395(11) . ? C31B C32B 1.392(10) . ? C32C C33C 1.391(7) . ? C32D C33D 1.386(7) . ? C32A C33A 1.385(9) . ? C32B C33B 1.404(8) . ? C34C C39C 1.382(6) . ? C34C C35C 1.393(6) . ? C34D C39D 1.382(6) . ? C34D C35D 1.393(6) . ? C34A C39A 1.384(6) . ? C34A C35A 1.388(6) . ? C34B C39B 1.381(7) . ? C34B C35B 1.383(6) . ? C35C C36C 1.381(7) . ? C35D C36D 1.364(7) . ? C35B C36B 1.387(7) . ? C35A C36A 1.385(7) . ? C36C C37C 1.365(8) . ? C36D C37D 1.364(8) . ? C36A C37A 1.376(8) . ? C36B C37B 1.369(8) . ? C37C C38C 1.382(8) . ? C37D C38D 1.371(8) . ? C37B C38B 1.374(8) . ? C37A C38A 1.369(8) . ? C38C C39C 1.384(7) . ? C38D C39D 1.372(7) . ? C38B C39B 1.391(7) . ? C38A C39A 1.386(7) . ? C401 C402 1.389(9) . ? C401 C406 1.403(10) . ? C401 C407 1.492(11) . ? C402 C403 1.438(11) . ? C403 C404 1.297(11) . ? C404 C405 1.398(13) . ? C405 C406 1.496(12) . ? 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 P1C Au1C S1C 159.47(4) . . ? P1C Au1C S2C 96.69(4) . . ? S1C Au1C S2C 102.43(4) . . ? P1A Au1A S1A 160.56(5) . . ? P1A Au1A S2A 101.94(5) . . ? S1A Au1A S2A 96.88(4) . . ? P1B Au1B S1B 159.30(5) . . ? P1B Au1B S2B 102.98(5) . . ? S1B Au1B S2B 96.91(4) . . ? P1D Au1D S1D 159.75(4) . . ? P1D Au1D S2D 97.21(4) . . ? S1D Au1D S2D 100.87(4) . . ? C1C S1C Au1C 104.17(14) . . ? C1A S1A Au1A 104.76(14) . . ? C1B S1B Au1B 103.81(14) . . ? C1D S1D Au1D 104.12(14) . . ? C7C S2C Au1C 113.11(15) . . ? C7A S2A Au1A 110.02(17) . . ? C7D S2D Au1D 110.70(15) . . ? C7B S2B Au1B 107.16(17) . . ? C22C P1C C34C 104.6(2) . . ? C22C P1C C28C 106.7(2) . . ? C34C P1C C28C 104.6(2) . . ? C22C P1C Au1C 114.51(14) . . ? C34C P1C Au1C 113.81(15) . . ? C28C P1C Au1C 111.79(14) . . ? C28D P1D C22D 106.5(2) . . ? C28D P1D C34D 104.9(2) . . ? C22D P1D C34D 105.3(2) . . ? C28D P1D Au1D 110.30(14) . . ? C22D P1D Au1D 115.00(15) . . ? C34D P1D Au1D 114.05(15) . . ? C22B P1B C34B 104.8(2) . . ? C22B P1B C28B 105.5(2) . . ? C34B P1B C28B 104.1(2) . . ? C22B P1B Au1B 114.70(17) . . ? C34B P1B Au1B 114.28(15) . . ? C28B P1B Au1B 112.42(16) . . ? C34A P1A C22A 104.9(2) . . ? C34A P1A C28A 103.9(2) . . ? C22A P1A C28A 105.2(2) . . ? C34A P1A Au1A 114.33(15) . . ? C22A P1A Au1A 114.32(16) . . ? C28A P1A Au1A 113.07(15) . . ? C1C N1C C2C 108.0(4) . . ? C1C N1C C10C 128.0(4) . . ? C2C N1C C10C 124.0(4) . . ? C1D N1D C2D 107.8(4) . . ? C1D N1D C10D 129.1(4) . . ? C2D N1D C10D 123.1(4) . . ? C1B N1B C2B 107.9(4) . . ? C1B N1B C10B 128.2(4) . . ? C2B N1B C10B 123.8(4) . . ? C1A N1A C2A 107.9(4) . . ? C1A N1A C10A 128.1(4) . . ? C2A N1A C10A 124.0(4) . . ? C1C N2C C3C 107.3(4) . . ? C1C N2C B1C 130.8(3) . . ? C3C N2C B1C 121.9(4) . . ? C1D N2D C3D 107.9(4) . . ? C1D N2D B1D 130.3(3) . . ? C3D N2D B1D 121.7(4) . . ? C1B N2B C3B 107.9(4) . . ? C1B N2B B1B 129.0(4) . . ? C3B N2B B1B 122.9(4) . . ? C1A N2A C3A 107.8(3) . . ? C1A N2A B1A 129.4(4) . . ? C3A N2A B1A 122.7(4) . . ? C4C N3C C5C 107.9(4) . . ? C4C N3C B1C 125.2(3) . . ? C5C N3C B1C 125.8(4) . . ? C4A N3A C5A 107.4(4) . . ? C4A N3A B1A 124.3(3) . . ? C5A N3A B1A 126.6(3) . . ? C4B N3B C5B 107.4(4) . . ? C4B N3B B1B 124.8(4) . . ? C5B N3B B1B 127.4(4) . . ? C4D N3D C5D 107.3(4) . . ? C4D N3D B1D 124.6(3) . . ? C5D N3D B1D 127.0(4) . . ? C4C N4C C6C 107.7(4) . . ? C4C N4C C14C 128.2(4) . . ? C6C N4C C14C 124.1(4) . . ? C4B N4B C6B 108.1(4) . . ? C4B N4B C14B 127.1(4) . . ? C6B N4B C14B 124.8(4) . . ? C4D N4D C6D 108.2(4) . . ? C4D N4D C14D 127.5(3) . . ? C6D N4D C14D 124.3(4) . . ? C4A N4A C6A 108.3(4) . . ? C4A N4A C14A 127.1(3) . . ? C6A N4A C14A 124.6(4) . . ? C7C N5C C8C 107.9(4) . . ? C7C N5C B1C 123.9(4) . . ? C8C N5C B1C 128.1(4) . . ? C7D N5D C8D 108.1(4) . . ? C7D N5D B1D 124.9(4) . . ? C8D N5D B1D 127.0(4) . . ? C7A N5A C8A 109.1(4) . . ? C7A N5A B1A 123.4(4) . . ? C8A N5A B1A 127.4(4) . . ? C7B N5B C8B 108.2(4) . . ? C7B N5B B1B 125.7(4) . . ? C8B N5B B1B 126.1(4) . . ? C7C N6C C9C 108.3(4) . . ? C7C N6C C18C 126.8(4) . . ? C9C N6C C18C 124.8(4) . . ? C7A N6A C9A 108.0(4) . . ? C7A N6A C18A 127.3(4) . . ? C9A N6A C18A 124.7(4) . . ? C7D N6D C9D 108.0(4) . . ? C7D N6D C18D 127.7(4) . . ? C9D N6D C18D 124.3(4) . . ? C7B N6B C9B 107.8(4) . . ? C7B N6B C18B 127.5(4) . . ? C9B N6B C18B 124.7(5) . . ? N2C C1C N1C 108.3(4) . . ? N2C C1C S1C 126.1(3) . . ? N1C C1C S1C 125.6(3) . . ? N2D C1D N1D 108.2(4) . . ? N2D C1D S1D 126.7(3) . . ? N1D C1D S1D 125.1(3) . . ? N2A C1A N1A 108.0(4) . . ? N2A C1A S1A 126.8(3) . . ? N1A C1A S1A 125.2(3) . . ? N2B C1B N1B 108.1(4) . . ? N2B C1B S1B 127.3(3) . . ? N1B C1B S1B 124.6(3) . . ? C3C C2C N1C 107.3(4) . . ? C3D C2D N1D 107.6(4) . . ? C3B C2B N1B 107.6(4) . . ? C3A C2A N1A 107.1(4) . . ? C2C C3C N2C 109.1(4) . . ? C2D C3D N2D 108.5(4) . . ? C2A C3A N2A 109.1(4) . . ? C2B C3B N2B 108.5(4) . . ? N3C C4C N4C 107.5(3) . . ? N3C C4C S3C 123.6(3) . . ? N4C C4C S3C 128.8(3) . . ? N4A C4A N3A 107.3(4) . . ? N4A C4A S3A 128.1(3) . . ? N3A C4A S3A 124.6(3) . . ? N4D C4D N3D 107.1(3) . . ? N4D C4D S3D 128.9(3) . . ? N3D C4D S3D 124.0(3) . . ? N4B C4B N3B 107.2(4) . . ? N4B C4B S3B 127.7(3) . . ? N3B C4B S3B 125.0(3) . . ? C6C C5C N3C 108.8(4) . . ? C6A C5A N3A 109.3(4) . . ? C6B C5B N3B 109.2(4) . . ? C6D C5D N3D 109.7(4) . . ? C5C C6C N4C 108.1(4) . . ? C5A C6A N4A 107.8(4) . . ? C5D C6D N4D 107.6(4) . . ? C5B C6B N4B 108.1(4) . . ? N5C C7C N6C 107.1(4) . . ? N5C C7C S2C 124.8(3) . . ? N6C C7C S2C 128.2(3) . . ? N5D C7D N6D 107.4(4) . . ? N5D C7D S2D 124.6(3) . . ? N6D C7D S2D 127.9(3) . . ? N6B C7B N5B 107.6(4) . . ? N6B C7B S2B 128.4(4) . . ? N5B C7B S2B 124.0(4) . . ? N5A C7A N6A 107.1(4) . . ? N5A C7A S2A 125.0(4) . . ? N6A C7A S2A 127.8(3) . . ? C9C C8C N5C 109.3(4) . . ? C9D C8D N5D 109.1(4) . . ? C9A C8A N5A 108.4(4) . . ? C9B C8B N5B 108.6(5) . . ? C8C C9C N6C 107.4(4) . . ? C8B C9B N6B 107.7(5) . . ? C8D C9D N6D 107.3(4) . . ? C8A C9A N6A 107.5(4) . . ? N1C C10C C11C 109.3(5) . . ? N1C C10C C12C 109.0(5) . . ? C11C C10C C12C 113.0(6) . . ? N1C C10C C13C 106.8(5) . . ? C11C C10C C13C 110.6(6) . . ? C12C C10C C13C 107.9(6) . . ? C11A C10A N1A 109.4(4) . . ? C11A C10A C13A 108.1(5) . . ? N1A C10A C13A 109.4(4) . . ? C11A C10A C12A 113.3(5) . . ? N1A C10A C12A 108.0(4) . . ? C13A C10A C12A 108.6(4) . . ? C13B C10B N1B 109.2(4) . . ? C13B C10B C11B 109.6(5) . . ? N1B C10B C11B 108.0(4) . . ? C13B C10B C12B 112.0(5) . . ? N1B C10B C12B 109.4(4) . . ? C11B C10B C12B 108.6(4) . . ? N1D C10D C11D 109.2(5) . . ? N1D C10D C12D 109.6(5) . . ? C11D C10D C12D 111.2(5) . . ? N1D C10D C13D 108.5(5) . . ? C11D C10D C13D 110.1(6) . . ? C12D C10D C13D 108.1(5) . . ? N4C C14C C15C 108.7(4) . . ? N4C C14C C16C 108.8(4) . . ? C15C C14C C16C 109.1(5) . . ? N4C C14C C17C 108.8(4) . . ? C15C C14C C17C 109.1(5) . . ? C16C C14C C17C 112.3(5) . . ? N4B C14B C17B 109.5(4) . . ? N4B C14B C16B 109.2(4) . . ? C17B C14B C16B 111.2(5) . . ? N4B C14B C15B 108.6(4) . . ? C17B C14B C15B 110.8(5) . . ? C16B C14B C15B 107.5(6) . . ? N4D C14D C17D 109.2(4) . . ? N4D C14D C15D 109.8(4) . . ? C17D C14D C15D 111.8(5) . . ? N4D C14D C16D 108.4(4) . . ? C17D C14D C16D 108.7(5) . . ? C15D C14D C16D 108.9(4) . . ? N4A C14A C16A 109.4(4) . . ? N4A C14A C15A 109.0(4) . . ? C16A C14A C15A 111.9(4) . . ? N4A C14A C17A 108.7(4) . . ? C16A C14A C17A 108.1(4) . . ? C15A C14A C17A 109.6(4) . . ? N6C C18C C19C 110.0(4) . . ? N6C C18C C20C 108.5(4) . . ? C19C C18C C20C 107.7(4) . . ? N6C C18C C21C 108.8(4) . . ? C19C C18C C21C 112.6(5) . . ? C20C C18C C21C 109.2(4) . . ? N6D C18D C20D 109.7(4) . . ? N6D C18D C19D 109.6(4) . . ? C20D C18D C19D 108.2(4) . . ? N6D C18D C21D 108.0(4) . . ? C20D C18D C21D 111.8(5) . . ? C19D C18D C21D 109.4(4) . . ? N6A C18A C19A 109.3(4) . . ? N6A C18A C21A 108.5(4) . . ? C19A C18A C21A 109.0(5) . . ? N6A C18A C20A 108.4(5) . . ? C19A C18A C20A 110.0(5) . . ? C21A C18A C20A 111.6(5) . . ? N6B C18B C20B 108.7(5) . . ? N6B C18B C19B 109.3(5) . . ? C20B C18B C19B 110.0(6) . . ? N6B C18B C21B 109.1(4) . . ? C20B C18B C21B 111.1(5) . . ? C19B C18B C21B 108.7(6) . . ? C23C C22C C27C 118.3(4) . . ? C23C C22C P1C 122.7(4) . . ? C27C C22C P1C 119.0(3) . . ? C23D C22D C27D 118.6(4) . . ? C23D C22D P1D 123.3(4) . . ? C27D C22D P1D 118.0(3) . . ? C27B C22B C23B 118.3(5) . . ? C27B C22B P1B 118.6(4) . . ? C23B C22B P1B 123.1(5) . . ? C27A C22A C23A 119.0(5) . . ? C27A C22A P1A 118.5(4) . . ? C23A C22A P1A 122.5(5) . . ? C22C C23C C24C 120.9(5) . . ? C24D C23D C22D 120.4(5) . . ? C24A C23A C22A 120.2(6) . . ? C24B C23B C22B 120.6(6) . . ? C25C C24C C23C 120.6(5) . . ? C23D C24D C25D 120.6(5) . . ? C25B C24B C23B 119.6(6) . . ? C25A C24A C23A 120.1(6) . . ? C24C C25C C26C 119.0(5) . . ? C24A C25A C26A 121.1(6) . . ? C26D C25D C24D 119.6(5) . . ? C26B C25B C24B 121.7(7) . . ? C25C C26C C27C 120.4(5) . . ? C25D C26D C27D 120.0(5) . . ? C25B C26B C27B 119.5(6) . . ? C25A C26A C27A 119.9(6) . . ? C22C C27C C26C 120.8(5) . . ? C26D C27D C22D 120.7(4) . . ? C22A C27A C26A 119.8(5) . . ? C22B C27B C26B 120.3(5) . . ? C33C C28C C29C 119.8(5) . . ? C33C C28C P1C 122.9(4) . . ? C29C C28C P1C 117.2(4) . . ? C33D C28D C29D 119.0(4) . . ? C33D C28D P1D 123.7(4) . . ? C29D C28D P1D 117.0(4) . . ? C29B C28B C33B 119.7(5) . . ? C29B C28B P1B 117.4(4) . . ? C33B C28B P1B 122.9(5) . . ? C33A C28A C29A 120.3(6) . . ? C33A C28A P1A 123.2(5) . . ? C29A C28A P1A 116.5(4) . . ? C30C C29C C28C 120.1(5) . . ? C30D C29D C28D 120.3(5) . . ? C28B C29B C30B 120.9(6) . . ? C28A C29A C30A 119.6(6) . . ? C31C C30C C29C 120.0(5) . . ? C29D C30D C31D 120.4(5) . . ? C31B C30B C29B 119.8(7) . . ? C31A C30A C29A 119.8(8) . . ? C32C C31C C30C 120.5(5) . . ? C32D C31D C30D 119.7(5) . . ? C30A C31A C32A 121.0(7) . . ? C30B C31B C32B 121.2(6) . . ? C31C C32C C33C 120.2(5) . . ? C31D C32D C33D 120.1(5) . . ? C31A C32A C33A 119.6(7) . . ? C31B C32B C33B 119.3(6) . . ? C28C C33C C32C 119.5(5) . . ? C28D C33D C32D 120.5(5) . . ? C28B C33B C32B 119.1(7) . . ? C28A C33A C32A 119.6(7) . . ? C39C C34C C35C 119.7(4) . . ? C39C C34C P1C 118.0(3) . . ? C35C C34C P1C 122.2(4) . . ? C39D C34D C35D 118.7(4) . . ? C39D C34D P1D 118.3(3) . . ? C35D C34D P1D 123.0(4) . . ? C39A C34A C35A 119.5(4) . . ? C39A C34A P1A 118.2(4) . . ? C35A C34A P1A 122.4(4) . . ? C39B C34B C35B 119.6(4) . . ? C39B C34B P1B 118.1(4) . . ? C35B C34B P1B 122.2(4) . . ? C36C C35C C34C 119.0(5) . . ? C36D C35D C34D 120.3(5) . . ? C34B C35B C36B 120.0(5) . . ? C36A C35A C34A 119.8(5) . . ? C37C C36C C35C 121.1(5) . . ? C37D C36D C35D 120.5(5) . . ? C37A C36A C35A 120.1(5) . . ? C37B C36B C35B 120.3(5) . . ? C36C C37C C38C 120.2(5) . . ? C36D C37D C38D 119.9(5) . . ? C36B C37B C38B 119.9(5) . . ? C38A C37A C36A 120.5(5) . . ? C39C C38C C37C 119.5(5) . . ? C39D C38D C37D 120.4(5) . . ? C37B C38B C39B 120.4(5) . . ? C37A C38A C39A 119.9(5) . . ? C34C C39C C38C 120.4(5) . . ? C34A C39A C38A 120.2(5) . . ? C34B C39B C38B 119.7(5) . . ? C38D C39D C34D 120.1(5) . . ? C402 C401 C406 118.5(9) . . ? C402 C401 C407 125.2(9) . . ? C406 C401 C407 116.4(9) . . ? C401 C402 C403 121.0(8) . . ? C404 C403 C402 124.3(10) . . ? C403 C404 C405 116.8(12) . . ? C404 C405 C406 123.0(9) . . ? C401 C406 C405 116.5(8) . . ? N5C B1C N3C 110.6(4) . . ? N5C B1C N2C 106.1(3) . . ? N3C B1C N2C 107.5(3) . . ? N3D B1D N5D 112.2(4) . . ? N3D B1D N2D 106.9(3) . . ? N5D B1D N2D 105.6(3) . . ? N5A B1A N2A 106.1(4) . . ? N5A B1A N3A 111.5(4) . . ? N2A B1A N3A 107.7(3) . . ? N3B B1B N5B 110.0(4) . . ? N3B B1B N2B 109.1(3) . . ? N5B B1B N2B 107.0(4) . . ? _diffrn_measured_fraction_theta_max 0.914 _diffrn_reflns_theta_full 28.19 _diffrn_measured_fraction_theta_full 0.914 _refine_diff_density_max 3.443 _refine_diff_density_min -1.468 _refine_diff_density_rms 0.113 data_danr067 _database_code_depnum_ccdc_archive 'CCDC 270373' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C63 H89 Au2 B2 N12 S6' _chemical_formula_weight 1622.38 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' B B 0.0013 0.0007 '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' N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting Monoclinic _symmetry_space_group_name_H-M C2/c loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y, -z+1/2' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y, z-1/2' '-x+1/2, -y+1/2, -z' 'x+1/2, -y+1/2, z-1/2' _cell_length_a 32.118(9) _cell_length_b 18.662(5) _cell_length_c 25.695(7) _cell_angle_alpha 90.00 _cell_angle_beta 114.016(3) _cell_angle_gamma 90.00 _cell_volume 14068(7) _cell_formula_units_Z 8 _cell_measurement_temperature 120(2) _cell_measurement_reflns_used 954 _cell_measurement_theta_min 2.35 _cell_measurement_theta_max 19.02 _exptl_crystal_description plate _exptl_crystal_colour colorless _exptl_crystal_size_max 0.11 _exptl_crystal_size_mid 0.07 _exptl_crystal_size_min 0.04 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.532 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 6520 _exptl_absorpt_coefficient_mu 4.391 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.6437 _exptl_absorpt_correction_T_max 0.8439 _exptl_absorpt_process_details 'SADABS, Sheldrick (2003)' _exptl_special_details ; Data collection is performed with four batch runs at \f = 0.00 \% (600 frames), at \f = 90.00 \% (600 frames), at \f = 180 \% (600 frames) and at \f = 270 \% (600 frames). Frame width = 0.30 \& in \w. Data is merged, corrected for decay, and treated with multi-scan absorption corrections. ; _diffrn_ambient_temperature 120(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 'Bruker AXS APEX diffractometer' _diffrn_measurement_method \w _diffrn_detector_area_resol_mean 836.6 _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% <1 _diffrn_reflns_number 28782 _diffrn_reflns_av_R_equivalents 0.0769 _diffrn_reflns_av_sigmaI/netI 0.0919 _diffrn_reflns_limit_h_min -35 _diffrn_reflns_limit_h_max 35 _diffrn_reflns_limit_k_min -20 _diffrn_reflns_limit_k_max 20 _diffrn_reflns_limit_l_min -27 _diffrn_reflns_limit_l_max 28 _diffrn_reflns_theta_min 1.39 _diffrn_reflns_theta_max 23.26 _reflns_number_total 10079 _reflns_number_gt 7432 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'SMART, Bruker (2002)' _computing_cell_refinement 'SHELXTL, Sheldrick (2001)' _computing_data_reduction 'SHELXTL, Sheldrick (2001)' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'SHELXTL, Sheldrick (2001)' _computing_publication_material 'SHELXTL, Sheldrick (2001)' _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^)+(0.0208P)^2^] 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 10079 _refine_ls_number_parameters 784 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0712 _refine_ls_R_factor_gt 0.0445 _refine_ls_wR_factor_ref 0.0891 _refine_ls_wR_factor_gt 0.0786 _refine_ls_goodness_of_fit_ref 1.013 _refine_ls_restrained_S_all 1.013 _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 0.091895(11) 0.433534(17) 1.042244(13) 0.02162(10) Uani 1 1 d . . . Au2 Au 0.158367(11) 0.412542(18) 0.929171(13) 0.02256(10) Uani 1 1 d . . . B1 B 0.1746(3) 0.5608(6) 1.0279(4) 0.028(3) Uani 1 1 d . . . H1 H 0.1724 0.5132 1.0444 0.033 Uiso 1 1 calc R . . B2 B 0.0696(3) 0.2966(5) 0.9344(3) 0.018(2) Uani 1 1 d . . . H2A H 0.0657 0.3497 0.9357 0.022 Uiso 1 1 calc R . . C1 C 0.0897(3) 0.5629(4) 0.9636(3) 0.0178(19) Uani 1 1 d . . . C2 C 0.1340(3) 0.5842(4) 0.9189(3) 0.027(2) Uani 1 1 d . . . H2 H 0.1606 0.5915 0.9121 0.033 Uiso 1 1 calc R . . C3 C 0.0909(3) 0.5864(4) 0.8795(3) 0.025(2) Uani 1 1 d . . . H3 H 0.0816 0.5955 0.8399 0.030 Uiso 1 1 calc R . . C4 C 0.0115(3) 0.5691(4) 0.8784(3) 0.025(2) Uani 1 1 d . . . C5 C -0.0052(3) 0.4980(4) 0.8928(3) 0.031(2) Uani 1 1 d . . . H5A H 0.0097 0.4581 0.8823 0.046 Uiso 1 1 calc R . . H5B H -0.0383 0.4943 0.8716 0.046 Uiso 1 1 calc R . . H5C H 0.0024 0.4961 0.9338 0.046 Uiso 1 1 calc R . . C6 C -0.0083(3) 0.6336(4) 0.8973(3) 0.028(2) Uani 1 1 d . . . H6A H 0.0002 0.6310 0.9384 0.042 Uiso 1 1 calc R . . H6B H -0.0416 0.6332 0.8772 0.042 Uiso 1 1 calc R . . H6C H 0.0037 0.6779 0.8882 0.042 Uiso 1 1 calc R . . C7 C -0.0025(3) 0.5724(4) 0.8146(3) 0.030(2) Uani 1 1 d . . . H7A H 0.0064 0.6188 0.8044 0.045 Uiso 1 1 calc R . . H7B H -0.0356 0.5667 0.7950 0.045 Uiso 1 1 calc R . . H7C H 0.0126 0.5338 0.8030 0.045 Uiso 1 1 calc R . . C8 C 0.1740(3) 0.6919(5) 1.0667(3) 0.021(2) Uani 1 1 d . . . C9 C 0.1943(3) 0.6027(5) 1.1282(3) 0.026(2) Uani 1 1 d . . . H9 H 0.1998 0.5556 1.1434 0.032 Uiso 1 1 calc R . . C10 C 0.2010(3) 0.6613(5) 1.1585(3) 0.035(2) Uani 1 1 d . . . H10 H 0.2120 0.6641 1.1988 0.041 Uiso 1 1 calc R . . C11 C 0.1956(3) 0.7957(5) 1.1376(3) 0.029(2) Uani 1 1 d . . . C12 C 0.2151(3) 0.8005(5) 1.2020(3) 0.045(3) Uani 1 1 d . . . H12A H 0.1946 0.7766 1.2161 0.068 Uiso 1 1 calc R . . H12B H 0.2184 0.8510 1.2135 0.068 Uiso 1 1 calc R . . H12C H 0.2450 0.7771 1.2181 0.068 Uiso 1 1 calc R . . C13 C 0.2310(3) 0.8259(5) 1.1175(4) 0.047(3) Uani 1 1 d . . . H13A H 0.2588 0.7968 1.1332 0.071 Uiso 1 1 calc R . . H13B H 0.2382 0.8755 1.1306 0.071 Uiso 1 1 calc R . . H13C H 0.2186 0.8246 1.0758 0.071 Uiso 1 1 calc R . . C14 C 0.1513(3) 0.8351(5) 1.1132(4) 0.043(3) Uani 1 1 d . . . H14A H 0.1381 0.8307 1.0716 0.065 Uiso 1 1 calc R . . H14B H 0.1565 0.8858 1.1237 0.065 Uiso 1 1 calc R . . H14C H 0.1303 0.8147 1.1281 0.065 Uiso 1 1 calc R . . C15 C 0.2443(3) 0.5066(4) 1.0138(3) 0.021(2) Uani 1 1 d . . . C16 C 0.2455(3) 0.6240(4) 1.0234(3) 0.023(2) Uani 1 1 d . . . H16 H 0.2363 0.6716 1.0264 0.028 Uiso 1 1 calc R . . C17 C 0.2858(3) 0.6045(4) 1.0242(3) 0.029(2) Uani 1 1 d . . . H17 H 0.3102 0.6358 1.0280 0.034 Uiso 1 1 calc R . . C18 C 0.3257(3) 0.4890(4) 1.0199(3) 0.023(2) Uani 1 1 d . . . C19 C 0.3407(3) 0.4349(4) 1.0689(3) 0.029(2) Uani 1 1 d . . . H19A H 0.3491 0.4603 1.1051 0.043 Uiso 1 1 calc R . . H19B H 0.3670 0.4077 1.0694 0.043 Uiso 1 1 calc R . . H19C H 0.3155 0.4018 1.0635 0.043 Uiso 1 1 calc R . . C20 C 0.3131(3) 0.4524(4) 0.9622(3) 0.031(2) Uani 1 1 d . . . H20A H 0.2858 0.4229 0.9534 0.047 Uiso 1 1 calc R . . H20B H 0.3384 0.4221 0.9636 0.047 Uiso 1 1 calc R . . H20C H 0.3069 0.4890 0.9325 0.047 Uiso 1 1 calc R . . C21 C 0.3654(3) 0.5391(4) 1.0307(4) 0.032(2) Uani 1 1 d . . . H21A H 0.3585 0.5705 0.9977 0.049 Uiso 1 1 calc R . . H21B H 0.3928 0.5109 1.0369 0.049 Uiso 1 1 calc R . . H21C H 0.3707 0.5682 1.0646 0.049 Uiso 1 1 calc R . . C22 C 0.0772(3) 0.3168(4) 0.8382(3) 0.022(2) Uani 1 1 d . . . C23 C 0.0545(3) 0.2081(4) 0.8502(3) 0.025(2) Uani 1 1 d . . . H23 H 0.0463 0.1680 0.8668 0.030 Uiso 1 1 calc R . . C24 C 0.0570(3) 0.2095(5) 0.7988(3) 0.032(2) Uani 1 1 d . . . H24 H 0.0501 0.1710 0.7724 0.039 Uiso 1 1 calc R . . C25 C 0.0799(3) 0.3000(5) 0.7404(3) 0.026(2) Uani 1 1 d . . . C26 C 0.0483(3) 0.3609(4) 0.7101(3) 0.032(2) Uani 1 1 d . . . H26A H 0.0166 0.3459 0.6991 0.048 Uiso 1 1 calc R . . H26B H 0.0530 0.3741 0.6760 0.048 Uiso 1 1 calc R . . H26C H 0.0548 0.4024 0.7357 0.048 Uiso 1 1 calc R . . C27 C 0.1301(3) 0.3200(5) 0.7601(3) 0.038(3) Uani 1 1 d . . . H27A H 0.1380 0.3572 0.7895 0.057 Uiso 1 1 calc R . . H27B H 0.1356 0.3380 0.7276 0.057 Uiso 1 1 calc R . . H27C H 0.1490 0.2775 0.7759 0.057 Uiso 1 1 calc R . . C28 C 0.0691(3) 0.2363(4) 0.6995(3) 0.035(2) Uani 1 1 d . . . H28A H 0.0881 0.1954 0.7191 0.052 Uiso 1 1 calc R . . H28B H 0.0753 0.2493 0.6664 0.052 Uiso 1 1 calc R . . H28C H 0.0369 0.2233 0.6868 0.052 Uiso 1 1 calc R . . C29 C 0.0340(3) 0.1937(4) 0.9737(3) 0.020(2) Uani 1 1 d . . . C30 C -0.0014(3) 0.2994(5) 0.9534(3) 0.023(2) Uani 1 1 d . . . H30 H -0.0093 0.3469 0.9397 0.027 Uiso 1 1 calc R . . C31 C -0.0221(3) 0.2602(4) 0.9794(3) 0.021(2) Uani 1 1 d . . . H31 H -0.0474 0.2744 0.9871 0.026 Uiso 1 1 calc R . . C32 C -0.0108(3) 0.1353(4) 1.0247(3) 0.023(2) Uani 1 1 d . . . C33 C 0.0311(3) 0.1098(4) 1.0740(3) 0.035(2) Uani 1 1 d . . . H33A H 0.0521 0.0879 1.0597 0.052 Uiso 1 1 calc R . . H33B H 0.0224 0.0744 1.0959 0.052 Uiso 1 1 calc R . . H33C H 0.0461 0.1506 1.0985 0.052 Uiso 1 1 calc R . . C34 C -0.0347(3) 0.0770(4) 0.9812(4) 0.035(2) Uani 1 1 d . . . H34A H -0.0643 0.0947 0.9541 0.052 Uiso 1 1 calc R . . H34B H -0.0392 0.0346 1.0009 0.052 Uiso 1 1 calc R . . H34C H -0.0158 0.0641 0.9607 0.052 Uiso 1 1 calc R . . C35 C -0.0446(3) 0.1652(5) 1.0482(4) 0.038(2) Uani 1 1 d . . . H35A H -0.0302 0.2045 1.0748 0.056 Uiso 1 1 calc R . . H35B H -0.0532 0.1270 1.0682 0.056 Uiso 1 1 calc R . . H35C H -0.0719 0.1831 1.0166 0.056 Uiso 1 1 calc R . . C36 C 0.1367(3) 0.2850(4) 1.0344(3) 0.0169(19) Uani 1 1 d . . . C37 C 0.1518(3) 0.2481(4) 0.9621(3) 0.021(2) Uani 1 1 d . . . H37 H 0.1486 0.2384 0.9244 0.026 Uiso 1 1 calc R . . C38 C 0.1895(3) 0.2365(4) 1.0106(3) 0.025(2) Uani 1 1 d . . . H38 H 0.2172 0.2156 1.0131 0.030 Uiso 1 1 calc R . . C39 C 0.2132(3) 0.2582(5) 1.1167(3) 0.031(2) Uani 1 1 d . . . C40 C 0.2198(3) 0.3331(5) 1.1407(3) 0.040(3) Uani 1 1 d . . . H40A H 0.2290 0.3649 1.1169 0.059 Uiso 1 1 calc R . . H40B H 0.2436 0.3327 1.1796 0.059 Uiso 1 1 calc R . . H40C H 0.1912 0.3503 1.1413 0.059 Uiso 1 1 calc R . . C41 C 0.2592(3) 0.2304(6) 1.1194(4) 0.056(3) Uani 1 1 d . . . H41A H 0.2551 0.1821 1.1029 0.083 Uiso 1 1 calc R . . H41B H 0.2813 0.2287 1.1591 0.083 Uiso 1 1 calc R . . H41C H 0.2703 0.2625 1.0977 0.083 Uiso 1 1 calc R . . C42 C 0.1951(3) 0.2064(5) 1.1486(3) 0.044(3) Uani 1 1 d . . . H42A H 0.1677 0.2266 1.1506 0.065 Uiso 1 1 calc R . . H42B H 0.2184 0.1989 1.1872 0.065 Uiso 1 1 calc R . . H42C H 0.1877 0.1605 1.1283 0.065 Uiso 1 1 calc R . . C43 C -0.0217(4) 0.0162(6) 0.7858(5) 0.062(3) Uani 1 1 d . . . H43 H -0.0367 0.0175 0.8109 0.075 Uiso 1 1 calc R . . C44 C -0.0466(4) 0.0147(6) 0.7289(6) 0.065(3) Uani 1 1 d . . . H44 H -0.0789 0.0127 0.7143 0.079 Uiso 1 1 calc R . . C45 C -0.0253(4) 0.0160(5) 0.6923(5) 0.059(3) Uani 1 1 d . . . H45 H -0.0427 0.0167 0.6523 0.070 Uiso 1 1 calc R . . C46 C 0.8672(5) 0.2802(7) 0.2106(9) 0.095(5) Uani 1 1 d . . . H46 H 0.8431 0.3117 0.2078 0.114 Uiso 1 1 calc R . . C47 C 0.9006(7) 0.2625(10) 0.2634(7) 0.115(7) Uani 1 1 d . . . H47 H 0.9003 0.2804 0.2978 0.138 Uiso 1 1 calc R . . C48 C 0.9355(6) 0.2158(10) 0.2629(7) 0.121(6) Uani 1 1 d . . . H48 H 0.9590 0.1998 0.2975 0.145 Uiso 1 1 calc R . . C49 C 0.9345(5) 0.1943(9) 0.2106(8) 0.108(6) Uani 1 1 d . . . H49 H 0.9587 0.1657 0.2098 0.130 Uiso 1 1 calc R . . C50 C 0.9014(7) 0.2120(11) 0.1630(10) 0.129(8) Uani 1 1 d . . . H50 H 0.9012 0.1950 0.1281 0.154 Uiso 1 1 calc R . . C51 C 0.8691(7) 0.2523(10) 0.1628(7) 0.113(6) Uani 1 1 d . . . H51 H 0.8450 0.2632 0.1272 0.136 Uiso 1 1 calc R . . C52 C -0.1434(6) -0.0706(12) 0.7801(8) 0.097(6) Uani 1 1 d . . . H52 H -0.1297 -0.1065 0.8081 0.117 Uiso 1 1 calc R . . C53 C -0.1384(6) -0.0045(15) 0.7939(8) 0.111(8) Uani 1 1 d . . . H53A H -0.1225 0.0065 0.8332 0.133 Uiso 1 1 calc R . . C54 C -0.1528(8) 0.0478(10) 0.7597(13) 0.121(10) Uani 1 1 d . . . H54 H -0.1464 0.0957 0.7730 0.145 Uiso 1 1 calc R . . C55 C -0.1772(6) 0.0341(13) 0.7043(9) 0.105(7) Uani 1 1 d . . . H55 H -0.1879 0.0727 0.6781 0.126 Uiso 1 1 calc R . . C56 C -0.1870(4) -0.0353(14) 0.6849(6) 0.090(6) Uani 1 1 d . . . H56 H -0.2055 -0.0463 0.6462 0.108 Uiso 1 1 calc R . . C57 C -0.1679(6) -0.0888(7) 0.7262(9) 0.086(5) Uani 1 1 d . . . H57 H -0.1725 -0.1379 0.7156 0.103 Uiso 1 1 calc R . . C58 C 0.2342(4) 0.5127(6) 0.3021(5) 0.057(3) Uani 1 1 d . . . H58 H 0.2638 0.5313 0.3238 0.068 Uiso 1 1 calc R . . C59 C 0.2223(4) 0.4899(6) 0.2478(5) 0.061(4) Uani 1 1 d . . . H59 H 0.2438 0.4921 0.2311 0.073 Uiso 1 1 calc R . . C60 C 0.1792(4) 0.4636(6) 0.2167(5) 0.065(3) Uani 1 1 d . . . H60 H 0.1708 0.4478 0.1787 0.077 Uiso 1 1 calc R . . C61 C 0.1491(4) 0.4605(6) 0.2407(5) 0.064(3) Uani 1 1 d . . . H61 H 0.1191 0.4433 0.2193 0.076 Uiso 1 1 calc R . . C62 C 0.1612(4) 0.4817(6) 0.2949(5) 0.066(4) Uani 1 1 d . . . H62 H 0.1401 0.4778 0.3121 0.080 Uiso 1 1 calc R . . C63 C 0.2028(5) 0.5082(6) 0.3248(5) 0.060(3) Uani 1 1 d . . . H63 H 0.2105 0.5243 0.3627 0.071 Uiso 1 1 calc R . . N1 N 0.0624(2) 0.5730(3) 0.9071(2) 0.0172(15) Uani 1 1 d . . . N2 N 0.1331(2) 0.5699(3) 0.9703(3) 0.0182(16) Uani 1 1 d . . . N3 N 0.1783(2) 0.6190(3) 1.0712(3) 0.0210(16) Uani 1 1 d . . . N4 N 0.1890(2) 0.7182(3) 1.1208(3) 0.0218(17) Uani 1 1 d . . . N5 N 0.2197(2) 0.5629(3) 1.0176(3) 0.0218(16) Uani 1 1 d . . . N6 N 0.2858(2) 0.5310(4) 1.0185(2) 0.0200(16) Uani 1 1 d . . . N7 N 0.0660(2) 0.2758(4) 0.8742(3) 0.0216(16) Uani 1 1 d . . . N8 N 0.0715(2) 0.2775(4) 0.7918(3) 0.0232(17) Uani 1 1 d . . . N9 N 0.0334(2) 0.2593(3) 0.9496(2) 0.0168(16) Uani 1 1 d . . . N10 N 0.0003(2) 0.1950(3) 0.9930(3) 0.0220(17) Uani 1 1 d . . . N11 N 0.1191(2) 0.2763(3) 0.9774(3) 0.0203(16) Uani 1 1 d . . . N12 N 0.1802(2) 0.2606(4) 1.0558(3) 0.0268(18) Uani 1 1 d . . . S1 S 0.07230(7) 0.55088(11) 1.01854(8) 0.0220(5) Uani 1 1 d . . . S2 S 0.15377(7) 0.73714(12) 1.00382(8) 0.0271(6) Uani 1 1 d . . . S3 S 0.22717(7) 0.41736(11) 1.00619(9) 0.0252(5) Uani 1 1 d . . . S4 S 0.09141(7) 0.40709(12) 0.84883(8) 0.0260(5) Uani 1 1 d . . . S5 S 0.06822(7) 0.12549(12) 0.97445(9) 0.0287(6) Uani 1 1 d . . . S6 S 0.10695(8) 0.31688(12) 1.07230(8) 0.0265(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 0.0252(2) 0.0201(2) 0.02271(17) -0.00017(15) 0.01298(15) 0.00050(16) Au2 0.02230(19) 0.0187(2) 0.02852(19) -0.00207(15) 0.01229(15) -0.00315(16) B1 0.030(6) 0.027(7) 0.030(6) 0.004(5) 0.017(5) 0.005(5) B2 0.019(5) 0.019(6) 0.019(5) -0.002(4) 0.011(4) -0.002(4) C1 0.022(5) 0.013(5) 0.030(5) -0.003(4) 0.023(4) 0.000(4) C2 0.034(6) 0.017(5) 0.040(5) 0.004(4) 0.023(5) 0.003(4) C3 0.036(6) 0.024(6) 0.017(4) -0.003(4) 0.013(4) -0.005(4) C4 0.019(5) 0.025(6) 0.031(5) -0.004(4) 0.010(4) 0.004(4) C5 0.029(5) 0.027(6) 0.037(5) -0.007(4) 0.013(4) 0.001(4) C6 0.021(5) 0.038(6) 0.026(5) -0.008(4) 0.009(4) -0.003(4) C7 0.027(5) 0.034(6) 0.030(5) -0.005(4) 0.013(4) -0.007(4) C8 0.014(5) 0.029(6) 0.026(5) -0.008(4) 0.012(4) -0.001(4) C9 0.027(5) 0.024(6) 0.027(5) 0.007(4) 0.009(4) 0.001(4) C10 0.043(6) 0.038(7) 0.019(5) 0.000(5) 0.009(4) -0.005(5) C11 0.045(6) 0.020(6) 0.025(5) -0.009(4) 0.019(5) -0.004(5) C12 0.063(7) 0.045(7) 0.026(5) -0.015(5) 0.017(5) -0.002(6) C13 0.069(8) 0.031(7) 0.039(6) -0.020(5) 0.019(6) -0.013(6) C14 0.062(7) 0.035(7) 0.036(6) -0.004(5) 0.022(5) 0.017(5) C15 0.021(5) 0.018(5) 0.026(5) -0.005(4) 0.014(4) -0.001(4) C16 0.026(5) 0.004(5) 0.041(5) -0.007(4) 0.014(4) -0.004(4) C17 0.027(5) 0.012(6) 0.050(6) 0.002(4) 0.019(5) 0.001(4) C18 0.013(5) 0.021(5) 0.033(5) 0.003(4) 0.007(4) -0.004(4) C19 0.033(5) 0.024(6) 0.030(5) 0.000(4) 0.014(4) -0.003(5) C20 0.029(5) 0.032(6) 0.035(5) 0.002(4) 0.015(4) 0.004(4) C21 0.015(5) 0.030(6) 0.052(6) 0.007(5) 0.013(4) 0.012(4) C22 0.023(5) 0.017(5) 0.021(5) 0.002(4) 0.003(4) 0.002(4) C23 0.024(5) 0.011(5) 0.033(5) 0.002(4) 0.004(4) -0.001(4) C24 0.043(6) 0.026(6) 0.022(5) -0.001(4) 0.007(4) 0.000(5) C25 0.029(5) 0.031(6) 0.021(5) 0.001(4) 0.014(4) 0.010(4) C26 0.047(6) 0.026(6) 0.023(5) 0.008(4) 0.015(4) 0.015(5) C27 0.032(6) 0.048(7) 0.032(5) 0.008(5) 0.011(5) 0.007(5) C28 0.043(6) 0.035(6) 0.034(5) -0.001(4) 0.022(5) 0.009(5) C29 0.012(5) 0.015(5) 0.026(5) 0.004(4) 0.002(4) -0.001(4) C30 0.027(5) 0.026(6) 0.018(4) 0.001(4) 0.012(4) 0.000(4) C31 0.022(5) 0.017(5) 0.022(4) -0.009(4) 0.005(4) 0.003(4) C32 0.026(5) 0.015(5) 0.042(5) -0.002(4) 0.029(4) -0.002(4) C33 0.039(6) 0.027(6) 0.037(5) 0.010(4) 0.014(5) -0.001(5) C34 0.034(6) 0.018(6) 0.059(6) 0.013(5) 0.027(5) 0.004(4) C35 0.041(6) 0.028(6) 0.057(6) -0.002(5) 0.033(5) -0.007(5) C36 0.015(5) 0.012(5) 0.018(4) 0.005(4) 0.001(4) 0.000(4) C37 0.027(5) 0.011(5) 0.023(5) 0.010(4) 0.008(4) 0.001(4) C38 0.018(5) 0.022(6) 0.038(5) 0.005(4) 0.014(4) 0.001(4) C39 0.036(6) 0.019(6) 0.030(5) 0.003(4) 0.005(4) 0.003(4) C40 0.032(6) 0.049(7) 0.023(5) -0.002(5) -0.004(4) -0.002(5) C41 0.027(6) 0.079(9) 0.041(6) -0.014(6) -0.007(5) 0.021(6) C42 0.055(7) 0.035(7) 0.025(5) 0.014(4) -0.001(5) -0.002(5) C43 0.069(9) 0.068(9) 0.057(8) 0.026(7) 0.033(7) 0.018(7) C44 0.030(7) 0.069(9) 0.086(9) 0.004(7) 0.012(7) 0.002(6) C45 0.056(8) 0.048(8) 0.056(7) -0.013(6) 0.006(7) 0.005(6) C46 0.086(12) 0.054(10) 0.137(14) -0.033(10) 0.038(12) -0.015(8) C47 0.104(14) 0.155(18) 0.101(14) -0.069(13) 0.058(12) -0.085(13) C48 0.101(14) 0.167(19) 0.067(11) 0.000(11) 0.006(10) -0.013(13) C49 0.063(11) 0.114(14) 0.118(15) 0.016(12) 0.007(10) 0.020(10) C50 0.119(18) 0.135(19) 0.18(2) -0.034(16) 0.115(18) -0.011(14) C51 0.17(2) 0.094(15) 0.073(11) 0.009(10) 0.047(12) -0.061(14) C52 0.102(13) 0.134(18) 0.081(12) 0.044(11) 0.063(11) 0.056(13) C53 0.078(12) 0.16(2) 0.110(15) -0.073(17) 0.057(11) -0.030(16) C54 0.15(2) 0.056(13) 0.25(3) -0.044(15) 0.18(2) -0.035(13) C55 0.087(14) 0.14(2) 0.127(15) 0.073(14) 0.087(13) 0.065(14) C56 0.044(8) 0.189(19) 0.046(8) -0.031(12) 0.028(7) -0.028(11) C57 0.123(14) 0.049(10) 0.128(13) -0.029(10) 0.093(12) -0.017(9) C58 0.044(7) 0.058(9) 0.059(8) 0.014(6) 0.010(6) 0.002(6) C59 0.061(8) 0.088(10) 0.060(8) 0.043(7) 0.051(7) 0.036(7) C60 0.082(10) 0.066(9) 0.054(7) -0.010(6) 0.036(8) 0.003(8) C61 0.059(8) 0.055(9) 0.084(9) -0.012(7) 0.036(8) -0.009(6) C62 0.059(9) 0.078(10) 0.081(9) 0.012(8) 0.047(8) 0.002(7) C63 0.086(10) 0.044(8) 0.050(7) 0.008(6) 0.030(8) 0.029(7) N1 0.020(4) 0.011(4) 0.026(4) -0.001(3) 0.014(3) 0.000(3) N2 0.027(4) 0.004(4) 0.032(4) 0.002(3) 0.020(3) 0.002(3) N3 0.030(4) 0.014(4) 0.023(4) 0.004(3) 0.014(3) 0.005(3) N4 0.026(4) 0.016(4) 0.020(4) -0.001(3) 0.007(3) 0.001(3) N5 0.022(4) 0.012(4) 0.033(4) -0.001(3) 0.013(3) 0.003(3) N6 0.014(4) 0.022(5) 0.025(4) -0.002(3) 0.010(3) 0.002(3) N7 0.024(4) 0.018(4) 0.028(4) 0.004(3) 0.016(3) 0.005(3) N8 0.022(4) 0.020(5) 0.022(4) -0.002(3) 0.003(3) 0.001(3) N9 0.016(4) 0.013(4) 0.024(4) -0.006(3) 0.011(3) 0.001(3) N10 0.015(4) 0.019(5) 0.030(4) -0.002(3) 0.009(3) 0.001(3) N11 0.017(4) 0.020(4) 0.026(4) -0.001(3) 0.011(3) 0.009(3) N12 0.029(4) 0.030(5) 0.021(4) -0.004(3) 0.011(3) -0.005(4) S1 0.0246(12) 0.0212(14) 0.0240(11) -0.0004(9) 0.0137(10) 0.0015(10) S2 0.0350(14) 0.0229(14) 0.0225(11) 0.0021(10) 0.0108(10) 0.0047(11) S3 0.0216(12) 0.0156(13) 0.0366(12) 0.0015(10) 0.0099(10) 0.0004(10) S4 0.0300(13) 0.0220(14) 0.0253(11) -0.0004(10) 0.0105(10) -0.0007(11) S5 0.0284(13) 0.0207(14) 0.0440(14) 0.0073(11) 0.0219(11) 0.0079(11) S6 0.0346(14) 0.0244(15) 0.0259(12) 0.0003(10) 0.0177(10) 0.0017(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 Au1 S1 2.291(2) . ? Au1 S6 2.295(2) . ? Au1 H2A 2.9637 . ? Au1 H1 2.9638 . ? Au2 S3 2.291(2) . ? Au2 S4 2.299(2) . ? Au2 H2A 3.2665 . ? Au2 H1 3.3779 . ? B1 N3 1.524(11) . ? B1 N2 1.546(11) . ? B1 N5 1.576(11) . ? B2 N9 1.536(10) . ? B2 N7 1.552(10) . ? B2 N11 1.570(10) . ? C1 N2 1.339(9) . ? C1 N1 1.369(9) . ? C1 S1 1.731(7) . ? C2 C3 1.342(10) . ? C2 N2 1.360(9) . ? C3 N1 1.390(9) . ? C4 N1 1.498(9) . ? C4 C7 1.516(10) . ? C4 C6 1.531(10) . ? C4 C5 1.531(11) . ? C8 N4 1.364(9) . ? C8 N3 1.368(9) . ? C8 S2 1.701(8) . ? C9 C10 1.307(11) . ? C9 N3 1.374(9) . ? C10 N4 1.382(10) . ? C11 C14 1.494(11) . ? C11 N4 1.499(10) . ? C11 C12 1.514(10) . ? C11 C13 1.536(11) . ? C15 N5 1.341(9) . ? C15 N6 1.366(9) . ? C15 S3 1.740(8) . ? C16 C17 1.335(10) . ? C16 N5 1.381(9) . ? C17 N6 1.380(9) . ? C18 N6 1.491(9) . ? C18 C21 1.513(10) . ? C18 C20 1.530(10) . ? C18 C19 1.531(10) . ? C22 N8 1.348(9) . ? C22 N7 1.355(9) . ? C22 S4 1.738(8) . ? C23 C24 1.357(11) . ? C23 N7 1.390(9) . ? C24 N8 1.387(10) . ? C25 C26 1.510(10) . ? C25 N8 1.512(9) . ? C25 C27 1.528(11) . ? C25 C28 1.531(11) . ? C29 N10 1.360(9) . ? C29 N9 1.369(9) . ? C29 S5 1.677(8) . ? C30 C31 1.336(10) . ? C30 N9 1.381(9) . ? C31 N10 1.383(9) . ? C32 C33 1.500(10) . ? C32 N10 1.507(9) . ? C32 C34 1.526(11) . ? C32 C35 1.546(10) . ? C36 N11 1.347(9) . ? C36 N12 1.356(9) . ? C36 S6 1.724(8) . ? C37 C38 1.356(10) . ? C37 N11 1.367(9) . ? C38 N12 1.386(9) . ? C39 N12 1.491(9) . ? C39 C40 1.508(11) . ? C39 C42 1.526(11) . ? C39 C41 1.538(12) . ? C43 C44 1.350(13) . ? C43 C45 1.379(14) 2_556 ? C44 C45 1.369(14) . ? C45 C43 1.379(14) 2_556 ? C46 C51 1.358(18) . ? C46 C47 1.384(19) . ? C47 C48 1.42(2) . ? C48 C49 1.389(19) . ? C49 C50 1.29(2) . ? C50 C51 1.28(2) . ? C52 C53 1.276(19) . ? C52 C57 1.328(18) . ? C53 C54 1.27(2) . ? C54 C55 1.34(2) . ? C55 C56 1.38(2) . ? C56 C57 1.402(18) . ? C58 C59 1.357(14) . ? C58 C63 1.359(14) . ? C59 C60 1.376(14) . ? C60 C61 1.343(14) . ? C61 C62 1.344(14) . ? C62 C63 1.335(14) . ? 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 S1 Au1 S6 173.51(7) . . ? S1 Au1 H2A 108.4 . . ? S6 Au1 H2A 75.6 . . ? S1 Au1 H1 70.7 . . ? S6 Au1 H1 114.0 . . ? H2A Au1 H1 101.5 . . ? S3 Au2 S4 176.94(8) . . ? S3 Au2 H2A 123.3 . . ? S4 Au2 H2A 59.4 . . ? S3 Au2 H1 58.9 . . ? S4 Au2 H1 123.7 . . ? H2A Au2 H1 87.4 . . ? N3 B1 N2 113.6(7) . . ? N3 B1 N5 107.5(7) . . ? N2 B1 N5 109.3(6) . . ? N9 B2 N7 112.5(6) . . ? N9 B2 N11 111.4(6) . . ? N7 B2 N11 106.5(6) . . ? N2 C1 N1 107.8(6) . . ? N2 C1 S1 124.9(6) . . ? N1 C1 S1 127.1(6) . . ? C3 C2 N2 108.4(7) . . ? C2 C3 N1 107.4(7) . . ? N1 C4 C7 108.3(6) . . ? N1 C4 C6 108.6(6) . . ? C7 C4 C6 109.4(7) . . ? N1 C4 C5 110.0(6) . . ? C7 C4 C5 108.5(7) . . ? C6 C4 C5 111.9(7) . . ? N4 C8 N3 107.0(7) . . ? N4 C8 S2 129.0(7) . . ? N3 C8 S2 124.1(6) . . ? C10 C9 N3 110.5(8) . . ? C9 C10 N4 107.1(7) . . ? C14 C11 N4 110.8(7) . . ? C14 C11 C12 109.3(7) . . ? N4 C11 C12 108.6(7) . . ? C14 C11 C13 112.7(8) . . ? N4 C11 C13 107.0(7) . . ? C12 C11 C13 108.2(7) . . ? N5 C15 N6 108.3(7) . . ? N5 C15 S3 126.2(6) . . ? N6 C15 S3 125.5(6) . . ? C17 C16 N5 108.2(7) . . ? C16 C17 N6 108.1(7) . . ? N6 C18 C21 109.5(6) . . ? N6 C18 C20 109.0(6) . . ? C21 C18 C20 108.9(7) . . ? N6 C18 C19 110.2(6) . . ? C21 C18 C19 107.3(6) . . ? C20 C18 C19 111.9(7) . . ? N8 C22 N7 108.6(7) . . ? N8 C22 S4 126.8(6) . . ? N7 C22 S4 124.4(6) . . ? C24 C23 N7 107.7(7) . . ? C23 C24 N8 107.4(7) . . ? C26 C25 N8 109.8(6) . . ? C26 C25 C27 112.6(7) . . ? N8 C25 C27 108.5(6) . . ? C26 C25 C28 108.3(7) . . ? N8 C25 C28 108.2(7) . . ? C27 C25 C28 109.3(7) . . ? N10 C29 N9 106.3(7) . . ? N10 C29 S5 128.6(6) . . ? N9 C29 S5 124.9(6) . . ? C31 C30 N9 108.7(7) . . ? C30 C31 N10 107.1(7) . . ? C33 C32 N10 111.3(6) . . ? C33 C32 C34 113.7(7) . . ? N10 C32 C34 106.9(6) . . ? C33 C32 C35 108.4(7) . . ? N10 C32 C35 107.7(6) . . ? C34 C32 C35 108.7(7) . . ? N11 C36 N12 107.9(7) . . ? N11 C36 S6 124.9(6) . . ? N12 C36 S6 127.1(6) . . ? C38 C37 N11 107.4(7) . . ? C37 C38 N12 107.6(7) . . ? N12 C39 C40 108.9(6) . . ? N12 C39 C42 108.6(7) . . ? C40 C39 C42 112.8(7) . . ? N12 C39 C41 108.5(7) . . ? C40 C39 C41 108.8(8) . . ? C42 C39 C41 109.3(8) . . ? C44 C43 C45 120.6(11) . 2_556 ? C43 C44 C45 120.1(10) . . ? C44 C45 C43 119.3(10) . 2_556 ? C51 C46 C47 119.5(16) . . ? C46 C47 C48 115.8(15) . . ? C49 C48 C47 118.5(15) . . ? C50 C49 C48 121.8(18) . . ? C51 C50 C49 120(2) . . ? C50 C51 C46 124(2) . . ? C53 C52 C57 119.5(17) . . ? C54 C53 C52 126(2) . . ? C53 C54 C55 119(2) . . ? C54 C55 C56 120.8(17) . . ? C55 C56 C57 115.4(13) . . ? C52 C57 C56 119.9(14) . . ? C59 C58 C63 118.3(11) . . ? C58 C59 C60 120.4(10) . . ? C61 C60 C59 119.4(11) . . ? C60 C61 C62 120.3(12) . . ? C63 C62 C61 120.3(11) . . ? C62 C63 C58 121.3(11) . . ? C1 N1 C3 107.3(6) . . ? C1 N1 C4 127.8(6) . . ? C3 N1 C4 124.9(6) . . ? C1 N2 C2 109.1(7) . . ? C1 N2 B1 124.0(7) . . ? C2 N2 B1 126.8(7) . . ? C8 N3 C9 106.9(6) . . ? C8 N3 B1 132.2(7) . . ? C9 N3 B1 120.3(7) . . ? C8 N4 C10 108.5(7) . . ? C8 N4 C11 126.3(7) . . ? C10 N4 C11 125.0(7) . . ? C15 N5 C16 108.1(7) . . ? C15 N5 B1 126.9(7) . . ? C16 N5 B1 123.7(7) . . ? C15 N6 C17 107.4(7) . . ? C15 N6 C18 128.8(7) . . ? C17 N6 C18 123.8(7) . . ? C22 N7 C23 107.9(6) . . ? C22 N7 B2 127.3(7) . . ? C23 N7 B2 124.6(7) . . ? C22 N8 C24 108.4(7) . . ? C22 N8 C25 127.8(7) . . ? C24 N8 C25 123.8(7) . . ? C29 N9 C30 108.4(7) . . ? C29 N9 B2 130.4(7) . . ? C30 N9 B2 119.4(7) . . ? C29 N10 C31 109.5(7) . . ? C29 N10 C32 125.6(7) . . ? C31 N10 C32 124.9(7) . . ? C36 N11 C37 109.2(6) . . ? C36 N11 B2 126.3(6) . . ? C37 N11 B2 124.4(6) . . ? C36 N12 C38 107.8(6) . . ? C36 N12 C39 127.7(7) . . ? C38 N12 C39 124.5(7) . . ? C1 S1 Au1 101.3(3) . . ? C15 S3 Au2 106.5(3) . . ? C22 S4 Au2 105.9(3) . . ? C36 S6 Au1 103.1(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 N2 C2 C3 N1 -0.1(9) . . . . ? N3 C9 C10 N4 0.1(10) . . . . ? N5 C16 C17 N6 0.3(9) . . . . ? N7 C23 C24 N8 1.8(9) . . . . ? N9 C30 C31 N10 0.9(8) . . . . ? N11 C37 C38 N12 -2.4(9) . . . . ? C45 C43 C44 C45 -2.8(16) 2_556 . . . ? C43 C44 C45 C43 2.4(15) . . . 2_556 ? C51 C46 C47 C48 1(2) . . . . ? C46 C47 C48 C49 2(2) . . . . ? C47 C48 C49 C50 -4(3) . . . . ? C48 C49 C50 C51 2(3) . . . . ? C49 C50 C51 C46 2(3) . . . . ? C47 C46 C51 C50 -3(3) . . . . ? C57 C52 C53 C54 -4(3) . . . . ? C52 C53 C54 C55 3(3) . . . . ? C53 C54 C55 C56 1(3) . . . . ? C54 C55 C56 C57 -3(2) . . . . ? C53 C52 C57 C56 2(2) . . . . ? C55 C56 C57 C52 2(2) . . . . ? C63 C58 C59 C60 0.5(16) . . . . ? C58 C59 C60 C61 -0.2(18) . . . . ? C59 C60 C61 C62 -1.2(18) . . . . ? C60 C61 C62 C63 2.2(19) . . . . ? C61 C62 C63 C58 -1.8(18) . . . . ? C59 C58 C63 C62 0.5(17) . . . . ? N2 C1 N1 C3 -0.1(8) . . . . ? S1 C1 N1 C3 175.0(6) . . . . ? N2 C1 N1 C4 178.7(7) . . . . ? S1 C1 N1 C4 -6.2(11) . . . . ? C2 C3 N1 C1 0.1(9) . . . . ? C2 C3 N1 C4 -178.7(7) . . . . ? C7 C4 N1 C1 -171.2(7) . . . . ? C6 C4 N1 C1 70.1(9) . . . . ? C5 C4 N1 C1 -52.7(10) . . . . ? C7 C4 N1 C3 7.4(10) . . . . ? C6 C4 N1 C3 -111.3(8) . . . . ? C5 C4 N1 C3 125.9(8) . . . . ? N1 C1 N2 C2 0.0(8) . . . . ? S1 C1 N2 C2 -175.1(6) . . . . ? N1 C1 N2 B1 -178.7(7) . . . . ? S1 C1 N2 B1 6.2(11) . . . . ? C3 C2 N2 C1 0.0(9) . . . . ? C3 C2 N2 B1 178.7(7) . . . . ? N3 B1 N2 C1 -67.2(10) . . . . ? N5 B1 N2 C1 172.7(7) . . . . ? N3 B1 N2 C2 114.4(8) . . . . ? N5 B1 N2 C2 -5.8(11) . . . . ? N4 C8 N3 C9 2.2(8) . . . . ? S2 C8 N3 C9 -178.2(6) . . . . ? N4 C8 N3 B1 -168.9(8) . . . . ? S2 C8 N3 B1 10.7(12) . . . . ? C10 C9 N3 C8 -1.5(10) . . . . ? C10 C9 N3 B1 170.9(8) . . . . ? N2 B1 N3 C8 -45.3(12) . . . . ? N5 B1 N3 C8 75.9(10) . . . . ? N2 B1 N3 C9 144.6(7) . . . . ? N5 B1 N3 C9 -94.2(8) . . . . ? N3 C8 N4 C10 -2.1(9) . . . . ? S2 C8 N4 C10 178.3(6) . . . . ? N3 C8 N4 C11 172.8(7) . . . . ? S2 C8 N4 C11 -6.8(12) . . . . ? C9 C10 N4 C8 1.3(10) . . . . ? C9 C10 N4 C11 -173.7(7) . . . . ? C14 C11 N4 C8 63.0(10) . . . . ? C12 C11 N4 C8 -176.9(7) . . . . ? C13 C11 N4 C8 -60.3(10) . . . . ? C14 C11 N4 C10 -122.9(8) . . . . ? C12 C11 N4 C10 -2.8(11) . . . . ? C13 C11 N4 C10 113.8(9) . . . . ? N6 C15 N5 C16 1.4(8) . . . . ? S3 C15 N5 C16 179.8(6) . . . . ? N6 C15 N5 B1 -165.7(7) . . . . ? S3 C15 N5 B1 12.7(11) . . . . ? C17 C16 N5 C15 -1.1(9) . . . . ? C17 C16 N5 B1 166.5(7) . . . . ? N3 B1 N5 C15 137.0(8) . . . . ? N2 B1 N5 C15 -99.2(9) . . . . ? N3 B1 N5 C16 -28.3(10) . . . . ? N2 B1 N5 C16 95.5(9) . . . . ? N5 C15 N6 C17 -1.2(8) . . . . ? S3 C15 N6 C17 -179.6(6) . . . . ? N5 C15 N6 C18 176.6(7) . . . . ? S3 C15 N6 C18 -1.8(11) . . . . ? C16 C17 N6 C15 0.5(9) . . . . ? C16 C17 N6 C18 -177.4(7) . . . . ? C21 C18 N6 C15 -175.1(7) . . . . ? C20 C18 N6 C15 65.8(10) . . . . ? C19 C18 N6 C15 -57.4(10) . . . . ? C21 C18 N6 C17 2.3(10) . . . . ? C20 C18 N6 C17 -116.7(8) . . . . ? C19 C18 N6 C17 120.1(8) . . . . ? N8 C22 N7 C23 2.0(9) . . . . ? S4 C22 N7 C23 176.8(6) . . . . ? N8 C22 N7 B2 176.6(7) . . . . ? S4 C22 N7 B2 -8.6(11) . . . . ? C24 C23 N7 C22 -2.4(9) . . . . ? C24 C23 N7 B2 -177.1(7) . . . . ? N9 B2 N7 C22 149.7(7) . . . . ? N11 B2 N7 C22 -87.9(9) . . . . ? N9 B2 N7 C23 -36.6(10) . . . . ? N11 B2 N7 C23 85.8(9) . . . . ? N7 C22 N8 C24 -0.9(9) . . . . ? S4 C22 N8 C24 -175.6(6) . . . . ? N7 C22 N8 C25 -179.6(7) . . . . ? S4 C22 N8 C25 5.7(12) . . . . ? C23 C24 N8 C22 -0.6(9) . . . . ? C23 C24 N8 C25 178.2(7) . . . . ? C26 C25 N8 C22 -62.7(10) . . . . ? C27 C25 N8 C22 60.7(10) . . . . ? C28 C25 N8 C22 179.2(7) . . . . ? C26 C25 N8 C24 118.7(8) . . . . ? C27 C25 N8 C24 -117.8(8) . . . . ? C28 C25 N8 C24 0.7(10) . . . . ? N10 C29 N9 C30 -1.4(8) . . . . ? S5 C29 N9 C30 175.4(6) . . . . ? N10 C29 N9 B2 162.7(7) . . . . ? S5 C29 N9 B2 -20.5(11) . . . . ? C31 C30 N9 C29 0.3(8) . . . . ? C31 C30 N9 B2 -165.8(6) . . . . ? N7 B2 N9 C29 86.7(9) . . . . ? N11 B2 N9 C29 -32.9(11) . . . . ? N7 B2 N9 C30 -110.6(8) . . . . ? N11 B2 N9 C30 129.8(7) . . . . ? N9 C29 N10 C31 2.0(8) . . . . ? S5 C29 N10 C31 -174.7(6) . . . . ? N9 C29 N10 C32 -177.6(6) . . . . ? S5 C29 N10 C32 5.8(11) . . . . ? C30 C31 N10 C29 -1.8(8) . . . . ? C30 C31 N10 C32 177.8(7) . . . . ? C33 C32 N10 C29 50.6(10) . . . . ? C34 C32 N10 C29 -74.1(9) . . . . ? C35 C32 N10 C29 169.2(7) . . . . ? C33 C32 N10 C31 -128.9(7) . . . . ? C34 C32 N10 C31 106.4(8) . . . . ? C35 C32 N10 C31 -10.2(10) . . . . ? N12 C36 N11 C37 -1.6(9) . . . . ? S6 C36 N11 C37 -178.2(6) . . . . ? N12 C36 N11 B2 179.8(7) . . . . ? S6 C36 N11 B2 3.2(11) . . . . ? C38 C37 N11 C36 2.5(9) . . . . ? C38 C37 N11 B2 -178.9(7) . . . . ? N9 B2 N11 C36 -56.6(10) . . . . ? N7 B2 N11 C36 -179.7(7) . . . . ? N9 B2 N11 C37 125.1(7) . . . . ? N7 B2 N11 C37 2.0(10) . . . . ? N11 C36 N12 C38 0.1(9) . . . . ? S6 C36 N12 C38 176.6(6) . . . . ? N11 C36 N12 C39 -179.2(7) . . . . ? S6 C36 N12 C39 -2.7(12) . . . . ? C37 C38 N12 C36 1.4(9) . . . . ? C37 C38 N12 C39 -179.3(7) . . . . ? C40 C39 N12 C36 -58.3(11) . . . . ? C42 C39 N12 C36 64.8(10) . . . . ? C41 C39 N12 C36 -176.5(8) . . . . ? C40 C39 N12 C38 122.5(8) . . . . ? C42 C39 N12 C38 -114.4(9) . . . . ? C41 C39 N12 C38 4.3(11) . . . . ? N2 C1 S1 Au1 -74.6(7) . . . . ? N1 C1 S1 Au1 111.1(7) . . . . ? S6 Au1 S1 C1 -170.0(7) . . . . ? H2A Au1 S1 C1 -42.9 . . . . ? H1 Au1 S1 C1 53.2 . . . . ? N5 C15 S3 Au2 53.2(7) . . . . ? N6 C15 S3 Au2 -128.7(6) . . . . ? S4 Au2 S3 C15 86.5(15) . . . . ? H2A Au2 S3 C15 -122.8 . . . . ? H1 Au2 S3 C15 -60.2 . . . . ? N8 C22 S4 Au2 -120.9(7) . . . . ? N7 C22 S4 Au2 65.2(7) . . . . ? S3 Au2 S4 C22 89.5(15) . . . . ? H2A Au2 S4 C22 -62.1 . . . . ? H1 Au2 S4 C22 -124.8 . . . . ? N11 C36 S6 Au1 -66.5(7) . . . . ? N12 C36 S6 Au1 117.6(7) . . . . ? S1 Au1 S6 C36 176.4(7) . . . . ? H2A Au1 S6 C36 47.8 . . . . ? H1 Au1 S6 C36 -48.6 . . . . ? _diffrn_measured_fraction_theta_max 0.996 _diffrn_reflns_theta_full 23.26 _diffrn_measured_fraction_theta_full 0.996 _refine_diff_density_max 1.113 _refine_diff_density_min -0.682 _refine_diff_density_rms 0.149