# Supplementary Material (ESI) for Chemical Communications # This journal is (c) The Royal Society of Chemistry 2007 data_global _journal_name_full Chem.Commun. _journal_coden_cambridge 0182 _publ_section_title ;2D warp-and-woof interwoven networks constructed by helical chains with different chirality ; _publ_contact_author_name 'Daizheng Liao' _publ_contact_author_email LIAODAIZHENG@YAHOO.COM.CN loop_ _publ_author_name 'Dai Liao' 'Peng Cheng' 'Yuhua Feng' 'Yang Guo' 'Zong-Hui Jiang' ; Zhan-Quan Liu ; 'Yan OuYang' 'Shi-Ping Yan' # Attachment '2.cif' data_060519d _database_code_depnum_ccdc_archive 'CCDC 609524' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C28 H36 Ag2 Mn2 N8 O4' _chemical_formula_weight 874.27 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Mn Mn 0.3368 0.7283 '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' _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 20.388(4) _cell_length_b 20.161(4) _cell_length_c 17.384(3) _cell_angle_alpha 90.00 _cell_angle_beta 105.690(3) _cell_angle_gamma 90.00 _cell_volume 6880(2) _cell_formula_units_Z 8 _cell_measurement_temperature 294(2) _cell_measurement_reflns_used 3578 _cell_measurement_theta_min 2.36 _cell_measurement_theta_max 22.86 _exptl_crystal_description ? _exptl_crystal_colour ? _exptl_crystal_size_max 0.22 _exptl_crystal_size_mid 0.18 _exptl_crystal_size_min 0.16 _exptl_crystal_density_meas none _exptl_crystal_density_diffrn 1.688 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 3488 _exptl_absorpt_coefficient_mu 1.883 _exptl_absorpt_correction_type MULTI-SCAN _exptl_absorpt_correction_T_min 0.6821 _exptl_absorpt_correction_T_max 0.7527 _exptl_absorpt_process_details SADABS _exptl_special_details ; ? ; _diffrn_ambient_temperature 294(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 17294 _diffrn_reflns_av_R_equivalents 0.0405 _diffrn_reflns_av_sigmaI/netI 0.0503 _diffrn_reflns_limit_h_min -15 _diffrn_reflns_limit_h_max 24 _diffrn_reflns_limit_k_min -21 _diffrn_reflns_limit_k_max 23 _diffrn_reflns_limit_l_min -20 _diffrn_reflns_limit_l_max 20 _diffrn_reflns_theta_min 1.45 _diffrn_reflns_theta_max 25.01 _reflns_number_total 6047 _reflns_number_gt 3367 _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^)+(0.0260P)^2^+5.3227P] 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 SHELXL _refine_ls_extinction_coef 0.00049(2) _refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^ _refine_ls_number_reflns 6047 _refine_ls_number_parameters 407 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0881 _refine_ls_R_factor_gt 0.0346 _refine_ls_wR_factor_ref 0.0857 _refine_ls_wR_factor_gt 0.0661 _refine_ls_goodness_of_fit_ref 1.029 _refine_ls_restrained_S_all 1.029 _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 Ag1 Ag 0.27363(2) 0.18608(2) 0.34553(2) 0.08083(17) Uani 1 1 d . . . Ag2 Ag 0.228289(19) 0.19120(2) 0.16063(2) 0.08116(17) Uani 1 1 d . . . Mn1 Mn 0.23751(3) -0.06550(4) 0.25883(4) 0.0519(2) Uani 1 1 d . . . Mn2 Mn 0.0000 0.20382(5) 0.2500 0.0565(3) Uani 1 2 d S . . Mn3 Mn 0.5000 0.18295(5) 0.2500 0.0554(3) Uani 1 2 d S . . O1 O 0.28821(14) -0.02893(15) 0.19144(18) 0.0610(8) Uani 1 1 d . . . O2 O 0.31780(13) -0.10354(15) 0.32777(18) 0.0621(8) Uani 1 1 d . . . O3 O 0.05271(15) 0.13796(15) 0.31905(19) 0.0652(9) Uani 1 1 d . . . O4 O 0.48176(14) 0.24946(15) 0.31959(18) 0.0634(9) Uani 1 1 d . . . N1 N 0.2563(2) 0.0289(2) 0.3362(2) 0.0727(12) Uani 1 1 d . . . N2 N 0.0756(2) 0.2029(2) 0.1726(3) 0.0789(13) Uani 1 1 d . . . N3 N 0.3876(2) 0.1812(2) 0.1774(2) 0.0713(12) Uani 1 1 d . . . N4 N 0.28231(19) 0.3414(2) 0.3203(2) 0.0701(12) Uani 1 1 d . . . N5 N 0.17885(17) -0.10413(19) 0.3218(2) 0.0578(10) Uani 1 1 d . . . N6 N 0.15095(17) -0.02574(19) 0.1954(2) 0.0600(10) Uani 1 1 d . . . N7 N 0.0545(2) 0.2774(2) 0.3122(3) 0.0714(12) Uani 1 1 d . . . N8 N 0.47750(19) 0.1099(2) 0.3152(3) 0.0701(12) Uani 1 1 d . . . C1 C 0.2637(2) 0.0841(3) 0.3450(3) 0.0669(14) Uani 1 1 d . . . C2 C 0.1281(3) 0.1988(2) 0.1633(3) 0.0680(14) Uani 1 1 d . . . C3 C 0.3305(3) 0.1830(2) 0.1663(3) 0.0655(14) Uani 1 1 d . . . C4 C 0.2814(2) 0.2871(3) 0.3359(3) 0.0635(14) Uani 1 1 d . . . C5 C 0.3156(3) 0.0160(2) 0.0783(3) 0.0820(16) Uani 1 1 d . . . H5A H 0.3446 0.0517 0.1035 0.123 Uiso 1 1 calc R . . H5B H 0.2922 0.0282 0.0245 0.123 Uiso 1 1 calc R . . H5C H 0.3427 -0.0229 0.0776 0.123 Uiso 1 1 calc R . . C6 C 0.2641(3) 0.0015(2) 0.1244(3) 0.0579(12) Uani 1 1 d . . . C7 C 0.1974(3) 0.0208(2) 0.0950(3) 0.0723(15) Uani 1 1 d . . . H7 H 0.1864 0.0441 0.0470 0.087 Uiso 1 1 calc R . . C8 C 0.1439(2) 0.0089(2) 0.1306(3) 0.0642(14) Uani 1 1 d . . . C9 C 0.0743(3) 0.0390(3) 0.0877(3) 0.101(2) Uani 1 1 d . . . H9A H 0.0426 0.0040 0.0665 0.151 Uiso 1 1 calc R . . H9B H 0.0791 0.0670 0.0449 0.151 Uiso 1 1 calc R . . H9C H 0.0577 0.0647 0.1250 0.151 Uiso 1 1 calc R . . C10 C 0.0949(2) -0.0338(3) 0.2332(3) 0.0908(18) Uani 1 1 d . . . H10A H 0.0517 -0.0356 0.1925 0.109 Uiso 1 1 calc R . . H10B H 0.0939 0.0037 0.2678 0.109 Uiso 1 1 calc R . . C11 C 0.1057(2) -0.0964(3) 0.2808(3) 0.0882(18) Uani 1 1 d . . . H11A H 0.0796 -0.0951 0.3199 0.106 Uiso 1 1 calc R . . H11B H 0.0901 -0.1340 0.2458 0.106 Uiso 1 1 calc R . . C12 C 0.1485(3) -0.1678(3) 0.4289(3) 0.0865(17) Uani 1 1 d . . . H12A H 0.1245 -0.1327 0.4470 0.130 Uiso 1 1 calc R . . H12B H 0.1727 -0.1940 0.4737 0.130 Uiso 1 1 calc R . . H12C H 0.1166 -0.1953 0.3917 0.130 Uiso 1 1 calc R . . C13 C 0.1992(3) -0.1380(2) 0.3877(3) 0.0601(13) Uani 1 1 d . . . C14 C 0.2692(3) -0.1497(2) 0.4247(3) 0.0621(13) Uani 1 1 d . . . H14 H 0.2797 -0.1715 0.4736 0.075 Uiso 1 1 calc R . . C15 C 0.3229(2) -0.1322(2) 0.3961(3) 0.0549(12) Uani 1 1 d . . . C16 C 0.3949(2) -0.1455(3) 0.4441(3) 0.0794(15) Uani 1 1 d . . . H16A H 0.4157 -0.1766 0.4160 0.119 Uiso 1 1 calc R . . H16B H 0.3948 -0.1636 0.4951 0.119 Uiso 1 1 calc R . . H16C H 0.4203 -0.1048 0.4517 0.119 Uiso 1 1 calc R . . C17 C 0.1238(2) 0.0870(3) 0.4334(3) 0.0885(17) Uani 1 1 d . . . H17A H 0.0855 0.0633 0.4418 0.133 Uiso 1 1 calc R . . H17B H 0.1538 0.0994 0.4841 0.133 Uiso 1 1 calc R . . H17C H 0.1478 0.0592 0.4053 0.133 Uiso 1 1 calc R . . C18 C 0.0991(2) 0.1486(3) 0.3849(3) 0.0621(13) Uani 1 1 d . . . C19 C 0.1267(2) 0.2093(3) 0.4119(3) 0.0738(15) Uani 1 1 d . . . H19 H 0.1621 0.2096 0.4586 0.089 Uiso 1 1 calc R . . C20 C 0.1062(3) 0.2707(3) 0.3753(4) 0.0772(17) Uani 1 1 d . . . C21 C 0.1469(3) 0.3318(3) 0.4137(3) 0.106(2) Uani 1 1 d . . . H21A H 0.1604 0.3568 0.3735 0.159 Uiso 1 1 calc R . . H21B H 0.1867 0.3178 0.4540 0.159 Uiso 1 1 calc R . . H21C H 0.1191 0.3590 0.4375 0.159 Uiso 1 1 calc R . . C22 C 0.0368(3) 0.3418(3) 0.2720(4) 0.108(2) Uani 1 1 d . . . H22A H 0.0641 0.3492 0.2349 0.130 Uiso 1 1 calc R . . H22B H 0.0461 0.3772 0.3111 0.130 Uiso 1 1 calc R . . C23 C 0.4646(2) 0.3027(3) 0.4335(3) 0.0895(18) Uani 1 1 d . . . H23A H 0.5067 0.3265 0.4409 0.134 Uiso 1 1 calc R . . H23B H 0.4582 0.2916 0.4847 0.134 Uiso 1 1 calc R . . H23C H 0.4275 0.3300 0.4046 0.134 Uiso 1 1 calc R . . C24 C 0.4669(2) 0.2403(3) 0.3872(3) 0.0602(13) Uani 1 1 d . . . C25 C 0.4543(2) 0.1801(3) 0.4152(3) 0.0805(17) Uani 1 1 d . . . H25 H 0.4420 0.1802 0.4629 0.097 Uiso 1 1 calc R . . C26 C 0.4576(2) 0.1181(3) 0.3809(4) 0.0724(16) Uani 1 1 d . . . C27 C 0.4379(3) 0.0564(3) 0.4212(4) 0.121(3) Uani 1 1 d . . . H27A H 0.4036 0.0320 0.3831 0.182 Uiso 1 1 calc R . . H27B H 0.4205 0.0698 0.4649 0.182 Uiso 1 1 calc R . . H27C H 0.4774 0.0289 0.4409 0.182 Uiso 1 1 calc R . . C28 C 0.4759(3) 0.0455(3) 0.2753(3) 0.111(2) Uani 1 1 d . . . H28A H 0.4301 0.0366 0.2425 0.133 Uiso 1 1 calc R . . H28B H 0.4884 0.0107 0.3151 0.133 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 Ag1 0.1133(4) 0.0572(3) 0.0673(3) 0.0007(2) 0.0164(2) -0.0030(2) Ag2 0.0613(3) 0.1182(4) 0.0649(3) -0.0045(2) 0.0187(2) -0.0007(2) Mn1 0.0442(4) 0.0569(5) 0.0521(4) 0.0003(4) 0.0088(3) 0.0047(3) Mn2 0.0674(7) 0.0455(7) 0.0609(6) 0.000 0.0248(5) 0.000 Mn3 0.0612(6) 0.0492(6) 0.0520(6) 0.000 0.0088(5) 0.000 O1 0.059(2) 0.067(2) 0.057(2) 0.0128(17) 0.0134(16) 0.0079(16) O2 0.0525(19) 0.065(2) 0.065(2) 0.0147(18) 0.0106(16) 0.0090(15) O3 0.064(2) 0.058(2) 0.071(2) 0.0030(17) 0.0137(19) -0.0030(16) O4 0.072(2) 0.065(2) 0.061(2) -0.0018(17) 0.0313(18) -0.0062(16) N1 0.072(3) 0.063(3) 0.078(3) -0.016(3) 0.011(2) -0.006(2) N2 0.077(3) 0.082(3) 0.090(3) -0.010(2) 0.043(3) -0.003(3) N3 0.059(3) 0.080(3) 0.070(3) 0.008(2) 0.008(2) 0.007(2) N4 0.071(3) 0.065(3) 0.077(3) 0.012(3) 0.026(2) -0.005(2) N5 0.047(2) 0.069(3) 0.058(3) -0.011(2) 0.015(2) -0.0078(19) N6 0.047(2) 0.066(3) 0.061(3) -0.007(2) 0.005(2) 0.0090(19) N7 0.103(4) 0.049(3) 0.076(3) -0.006(2) 0.047(3) -0.013(2) N8 0.066(3) 0.052(3) 0.078(3) 0.012(2) -0.005(2) -0.005(2) C1 0.066(3) 0.061(4) 0.071(4) -0.006(3) 0.014(3) 0.000(3) C2 0.072(4) 0.078(4) 0.059(3) -0.005(3) 0.027(3) -0.008(3) C3 0.071(4) 0.066(4) 0.056(3) 0.005(3) 0.010(3) 0.005(3) C4 0.065(3) 0.067(4) 0.060(3) 0.003(3) 0.019(3) -0.003(3) C5 0.117(5) 0.062(4) 0.072(4) 0.014(3) 0.035(3) 0.005(3) C6 0.079(4) 0.039(3) 0.055(3) -0.004(2) 0.017(3) -0.003(2) C7 0.082(4) 0.057(4) 0.065(4) 0.006(3) -0.001(3) 0.000(3) C8 0.063(3) 0.041(3) 0.072(4) -0.011(3) -0.009(3) 0.008(2) C9 0.073(4) 0.084(5) 0.116(5) 0.010(4) -0.023(3) 0.019(3) C10 0.055(3) 0.127(6) 0.086(4) -0.008(4) 0.009(3) 0.024(3) C11 0.050(3) 0.134(6) 0.078(4) -0.005(4) 0.012(3) -0.008(3) C12 0.109(4) 0.082(4) 0.088(4) -0.016(3) 0.058(3) -0.030(3) C13 0.082(4) 0.049(3) 0.055(3) -0.023(3) 0.029(3) -0.017(3) C14 0.080(4) 0.062(3) 0.045(3) 0.004(2) 0.018(3) -0.006(3) C15 0.064(3) 0.046(3) 0.048(3) -0.005(2) 0.005(3) 0.002(2) C16 0.074(4) 0.079(4) 0.073(3) 0.010(3) -0.002(3) 0.004(3) C17 0.075(4) 0.113(5) 0.079(4) 0.030(3) 0.023(3) 0.012(3) C18 0.053(3) 0.083(4) 0.060(3) 0.010(3) 0.033(3) 0.005(3) C19 0.060(3) 0.102(5) 0.062(4) -0.015(4) 0.020(3) -0.017(3) C20 0.082(4) 0.098(5) 0.072(4) -0.026(4) 0.055(3) -0.027(4) C21 0.112(5) 0.110(5) 0.111(5) -0.055(4) 0.057(4) -0.052(4) C22 0.167(7) 0.056(4) 0.106(6) -0.010(4) 0.047(5) -0.026(3) C23 0.076(4) 0.132(6) 0.071(4) -0.021(4) 0.039(3) -0.002(3) C24 0.037(3) 0.094(4) 0.052(3) 0.008(3) 0.016(2) 0.002(2) C25 0.062(3) 0.110(5) 0.074(4) 0.035(4) 0.027(3) 0.015(3) C26 0.034(3) 0.088(5) 0.086(4) 0.038(4) 0.000(3) -0.001(3) C27 0.085(4) 0.120(6) 0.157(6) 0.085(5) 0.030(4) 0.006(4) C28 0.158(7) 0.066(4) 0.087(5) 0.013(3) -0.006(4) -0.022(4) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Ag1 C4 2.054(6) . ? Ag1 C1 2.066(6) . ? Ag1 Ag2 3.0967(8) . ? Ag2 C2 2.062(5) . ? Ag2 C3 2.065(5) . ? Mn1 O1 1.908(3) . ? Mn1 O2 1.909(3) . ? Mn1 N6 1.980(4) . ? Mn1 N5 1.986(4) . ? Mn1 N4 2.298(4) 4_545 ? Mn1 N1 2.302(4) . ? Mn2 O3 1.913(3) 2 ? Mn2 O3 1.913(3) . ? Mn2 N7 1.989(4) . ? Mn2 N7 1.989(4) 2 ? Mn2 N2 2.304(4) . ? Mn2 N2 2.304(4) 2 ? Mn3 O4 1.909(3) . ? Mn3 O4 1.909(3) 2_655 ? Mn3 N8 1.986(4) 2_655 ? Mn3 N8 1.986(4) . ? Mn3 N3 2.298(4) 2_655 ? Mn3 N3 2.298(4) . ? O1 C6 1.291(5) . ? O2 C15 1.299(5) . ? O3 C18 1.290(5) . ? O4 C24 1.303(5) . ? N1 C1 1.127(5) . ? N2 C2 1.127(5) . ? N3 C3 1.129(5) . ? N4 C4 1.128(5) . ? N4 Mn1 2.298(4) 4 ? N5 C13 1.301(5) . ? N5 C11 1.477(5) . ? N6 C8 1.300(6) . ? N6 C10 1.473(6) . ? N7 C20 1.306(6) . ? N7 C22 1.472(6) . ? N8 C26 1.323(6) . ? N8 C28 1.467(6) . ? C5 C6 1.511(6) . ? C5 H5A 0.9600 . ? C5 H5B 0.9600 . ? C5 H5C 0.9600 . ? C6 C7 1.374(6) . ? C7 C8 1.413(7) . ? C7 H7 0.9300 . ? C8 C9 1.538(6) . ? C9 H9A 0.9600 . ? C9 H9B 0.9600 . ? C9 H9C 0.9600 . ? C10 C11 1.494(7) . ? C10 H10A 0.9700 . ? C10 H10B 0.9700 . ? C11 H11A 0.9700 . ? C11 H11B 0.9700 . ? C12 C13 1.531(6) . ? C12 H12A 0.9600 . ? C12 H12B 0.9600 . ? C12 H12C 0.9600 . ? C13 C14 1.418(6) . ? C14 C15 1.365(6) . ? C14 H14 0.9300 . ? C15 C16 1.504(5) . ? C16 H16A 0.9600 . ? C16 H16B 0.9600 . ? C16 H16C 0.9600 . ? C17 C18 1.508(6) . ? C17 H17A 0.9600 . ? C17 H17B 0.9600 . ? C17 H17C 0.9600 . ? C18 C19 1.375(7) . ? C19 C20 1.403(7) . ? C19 H19 0.9300 . ? C20 C21 1.533(7) . ? C21 H21A 0.9600 . ? C21 H21B 0.9600 . ? C21 H21C 0.9600 . ? C22 C22 1.488(10) 2 ? C22 H22A 0.9700 . ? C22 H22B 0.9700 . ? C23 C24 1.502(6) . ? C23 H23A 0.9600 . ? C23 H23B 0.9600 . ? C23 H23C 0.9600 . ? C24 C25 1.359(7) . ? C25 C26 1.394(7) . ? C25 H25 0.9300 . ? C26 C27 1.532(7) . ? C27 H27A 0.9600 . ? C27 H27B 0.9600 . ? C27 H27C 0.9600 . ? C28 C28 1.486(11) 2_655 ? C28 H28A 0.9700 . ? C28 H28B 0.9700 . ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag C4 Ag1 C1 175.25(19) . . ? C4 Ag1 Ag2 83.69(13) . . ? C1 Ag1 Ag2 91.57(14) . . ? C2 Ag2 C3 176.08(18) . . ? C2 Ag2 Ag1 89.91(13) . . ? C3 Ag2 Ag1 86.18(13) . . ? O1 Mn1 O2 91.48(13) . . ? O1 Mn1 N6 92.91(15) . . ? O2 Mn1 N6 175.06(15) . . ? O1 Mn1 N5 175.73(14) . . ? O2 Mn1 N5 92.19(15) . . ? N6 Mn1 N5 83.52(17) . . ? O1 Mn1 N4 89.12(14) . 4_545 ? O2 Mn1 N4 91.71(14) . 4_545 ? N6 Mn1 N4 90.64(14) . 4_545 ? N5 Mn1 N4 88.58(15) . 4_545 ? O1 Mn1 N1 90.40(14) . . ? O2 Mn1 N1 89.23(14) . . ? N6 Mn1 N1 88.46(15) . . ? N5 Mn1 N1 91.84(15) . . ? N4 Mn1 N1 178.95(16) 4_545 . ? O3 Mn2 O3 92.1(2) 2 . ? O3 Mn2 N7 174.40(16) 2 . ? O3 Mn2 N7 92.28(17) . . ? O3 Mn2 N7 92.28(17) 2 2 ? O3 Mn2 N7 174.41(16) . 2 ? N7 Mn2 N7 83.5(3) . 2 ? O3 Mn2 N2 88.80(14) 2 . ? O3 Mn2 N2 90.55(14) . . ? N7 Mn2 N2 87.70(15) . . ? N7 Mn2 N2 93.00(16) 2 . ? O3 Mn2 N2 90.55(14) 2 2 ? O3 Mn2 N2 88.80(14) . 2 ? N7 Mn2 N2 93.01(16) . 2 ? N7 Mn2 N2 87.70(15) 2 2 ? N2 Mn2 N2 179.1(2) . 2 ? O4 Mn3 O4 90.73(19) . 2_655 ? O4 Mn3 N8 175.69(16) . 2_655 ? O4 Mn3 N8 92.59(17) 2_655 2_655 ? O4 Mn3 N8 92.59(17) . . ? O4 Mn3 N8 175.70(16) 2_655 . ? N8 Mn3 N8 84.2(3) 2_655 . ? O4 Mn3 N3 89.93(13) . 2_655 ? O4 Mn3 N3 91.27(14) 2_655 2_655 ? N8 Mn3 N3 87.26(15) 2_655 2_655 ? N8 Mn3 N3 91.47(15) . 2_655 ? O4 Mn3 N3 91.27(14) . . ? O4 Mn3 N3 89.93(13) 2_655 . ? N8 Mn3 N3 91.47(15) 2_655 . ? N8 Mn3 N3 87.26(15) . . ? N3 Mn3 N3 178.3(2) 2_655 . ? C6 O1 Mn1 126.9(3) . . ? C15 O2 Mn1 126.6(3) . . ? C18 O3 Mn2 126.5(3) . . ? C24 O4 Mn3 127.2(3) . . ? C1 N1 Mn1 152.9(5) . . ? C2 N2 Mn2 153.5(4) . . ? C3 N3 Mn3 157.4(4) . . ? C4 N4 Mn1 157.5(4) . 4 ? C13 N5 C11 121.4(4) . . ? C13 N5 Mn1 126.5(3) . . ? C11 N5 Mn1 111.9(3) . . ? C8 N6 C10 121.9(4) . . ? C8 N6 Mn1 125.0(3) . . ? C10 N6 Mn1 112.9(3) . . ? C20 N7 C22 121.9(5) . . ? C20 N7 Mn2 125.8(4) . . ? C22 N7 Mn2 111.7(4) . . ? C26 N8 C28 123.1(5) . . ? C26 N8 Mn3 124.9(4) . . ? C28 N8 Mn3 111.5(4) . . ? N1 C1 Ag1 172.7(5) . . ? N2 C2 Ag2 173.3(5) . . ? N3 C3 Ag2 172.6(4) . . ? N4 C4 Ag1 171.1(5) . . ? C6 C5 H5A 109.5 . . ? C6 C5 H5B 109.5 . . ? H5A C5 H5B 109.5 . . ? C6 C5 H5C 109.5 . . ? H5A C5 H5C 109.5 . . ? H5B C5 H5C 109.5 . . ? O1 C6 C7 124.6(5) . . ? O1 C6 C5 114.9(4) . . ? C7 C6 C5 120.5(5) . . ? C6 C7 C8 126.3(5) . . ? C6 C7 H7 116.8 . . ? C8 C7 H7 116.8 . . ? N6 C8 C7 123.6(4) . . ? N6 C8 C9 120.2(5) . . ? C7 C8 C9 116.2(5) . . ? C8 C9 H9A 109.5 . . ? C8 C9 H9B 109.5 . . ? H9A C9 H9B 109.5 . . ? C8 C9 H9C 109.5 . . ? H9A C9 H9C 109.5 . . ? H9B C9 H9C 109.5 . . ? N6 C10 C11 109.0(4) . . ? N6 C10 H10A 109.9 . . ? C11 C10 H10A 109.9 . . ? N6 C10 H10B 109.9 . . ? C11 C10 H10B 109.9 . . ? H10A C10 H10B 108.3 . . ? N5 C11 C10 109.5(4) . . ? N5 C11 H11A 109.8 . . ? C10 C11 H11A 109.8 . . ? N5 C11 H11B 109.8 . . ? C10 C11 H11B 109.8 . . ? H11A C11 H11B 108.2 . . ? C13 C12 H12A 109.5 . . ? C13 C12 H12B 109.5 . . ? H12A C12 H12B 109.5 . . ? C13 C12 H12C 109.5 . . ? H12A C12 H12C 109.5 . . ? H12B C12 H12C 109.5 . . ? N5 C13 C14 122.0(4) . . ? N5 C13 C12 121.5(5) . . ? C14 C13 C12 116.5(5) . . ? C15 C14 C13 126.8(4) . . ? C15 C14 H14 116.6 . . ? C13 C14 H14 116.6 . . ? O2 C15 C14 125.0(4) . . ? O2 C15 C16 114.3(4) . . ? C14 C15 C16 120.7(5) . . ? C15 C16 H16A 109.5 . . ? C15 C16 H16B 109.5 . . ? H16A C16 H16B 109.5 . . ? C15 C16 H16C 109.5 . . ? H16A C16 H16C 109.5 . . ? H16B C16 H16C 109.5 . . ? C18 C17 H17A 109.5 . . ? C18 C17 H17B 109.5 . . ? H17A C17 H17B 109.5 . . ? C18 C17 H17C 109.5 . . ? H17A C17 H17C 109.5 . . ? H17B C17 H17C 109.5 . . ? O3 C18 C19 125.7(5) . . ? O3 C18 C17 114.4(5) . . ? C19 C18 C17 119.9(5) . . ? C18 C19 C20 126.0(5) . . ? C18 C19 H19 117.0 . . ? C20 C19 H19 117.0 . . ? N7 C20 C19 123.0(5) . . ? N7 C20 C21 120.1(6) . . ? C19 C20 C21 116.9(6) . . ? C20 C21 H21A 109.5 . . ? C20 C21 H21B 109.5 . . ? H21A C21 H21B 109.5 . . ? C20 C21 H21C 109.5 . . ? H21A C21 H21C 109.5 . . ? H21B C21 H21C 109.5 . . ? N7 C22 C22 109.1(4) . 2 ? N7 C22 H22A 109.9 . . ? C22 C22 H22A 109.9 2 . ? N7 C22 H22B 109.9 . . ? C22 C22 H22B 109.9 2 . ? H22A C22 H22B 108.3 . . ? C24 C23 H23A 109.5 . . ? C24 C23 H23B 109.5 . . ? H23A C23 H23B 109.5 . . ? C24 C23 H23C 109.5 . . ? H23A C23 H23C 109.5 . . ? H23B C23 H23C 109.5 . . ? O4 C24 C25 124.2(5) . . ? O4 C24 C23 114.4(5) . . ? C25 C24 C23 121.4(5) . . ? C24 C25 C26 127.8(5) . . ? C24 C25 H25 116.1 . . ? C26 C25 H25 116.1 . . ? N8 C26 C25 122.9(5) . . ? N8 C26 C27 118.2(6) . . ? C25 C26 C27 118.9(6) . . ? C26 C27 H27A 109.5 . . ? C26 C27 H27B 109.5 . . ? H27A C27 H27B 109.5 . . ? C26 C27 H27C 109.5 . . ? H27A C27 H27C 109.5 . . ? H27B C27 H27C 109.5 . . ? N8 C28 C28 110.2(4) . 2_655 ? N8 C28 H28A 109.6 . . ? C28 C28 H28A 109.6 2_655 . ? N8 C28 H28B 109.6 . . ? C28 C28 H28B 109.6 2_655 . ? H28A C28 H28B 108.1 . . ? loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag C4 Ag1 Ag2 C2 -91.56(19) . . . . ? C1 Ag1 Ag2 C2 88.74(19) . . . . ? C4 Ag1 Ag2 C3 88.65(19) . . . . ? C1 Ag1 Ag2 C3 -91.05(19) . . . . ? O2 Mn1 O1 C6 174.0(4) . . . . ? N6 Mn1 O1 C6 -8.2(4) . . . . ? N5 Mn1 O1 C6 25(2) . . . . ? N4 Mn1 O1 C6 82.4(4) 4_545 . . . ? N1 Mn1 O1 C6 -96.7(4) . . . . ? O1 Mn1 O2 C15 171.9(4) . . . . ? N6 Mn1 O2 C15 19.4(19) . . . . ? N5 Mn1 O2 C15 -10.3(4) . . . . ? N4 Mn1 O2 C15 -98.9(4) 4_545 . . . ? N1 Mn1 O2 C15 81.5(4) . . . . ? O3 Mn2 O3 C18 -176.4(4) 2 . . . ? N7 Mn2 O3 C18 7.1(4) . . . . ? N7 Mn2 O3 C18 -34.6(17) 2 . . . ? N2 Mn2 O3 C18 94.8(4) . . . . ? N2 Mn2 O3 C18 -85.9(4) 2 . . . ? O4 Mn3 O4 C24 -177.3(4) 2_655 . . . ? N8 Mn3 O4 C24 -37(2) 2_655 . . . ? N8 Mn3 O4 C24 5.5(3) . . . . ? N3 Mn3 O4 C24 -86.0(3) 2_655 . . . ? N3 Mn3 O4 C24 92.8(3) . . . . ? O1 Mn1 N1 C1 33.6(9) . . . . ? O2 Mn1 N1 C1 125.1(9) . . . . ? N6 Mn1 N1 C1 -59.3(9) . . . . ? N5 Mn1 N1 C1 -142.7(9) . . . . ? N4 Mn1 N1 C1 -29(8) 4_545 . . . ? O3 Mn2 N2 C2 -127.6(9) 2 . . . ? O3 Mn2 N2 C2 -35.5(9) . . . . ? N7 Mn2 N2 C2 56.7(9) . . . . ? N7 Mn2 N2 C2 140.1(9) 2 . . . ? N2 Mn2 N2 C2 -81.6(9) 2 . . . ? O4 Mn3 N3 C3 -37.9(11) . . . . ? O4 Mn3 N3 C3 -128.7(11) 2_655 . . . ? N8 Mn3 N3 C3 138.7(11) 2_655 . . . ? N8 Mn3 N3 C3 54.6(11) . . . . ? N3 Mn3 N3 C3 96.7(11) 2_655 . . . ? O1 Mn1 N5 C13 152.9(18) . . . . ? O2 Mn1 N5 C13 3.7(4) . . . . ? N6 Mn1 N5 C13 -173.8(4) . . . . ? N4 Mn1 N5 C13 95.4(4) 4_545 . . . ? N1 Mn1 N5 C13 -85.6(4) . . . . ? O1 Mn1 N5 C11 -21(2) . . . . ? O2 Mn1 N5 C11 -170.1(3) . . . . ? N6 Mn1 N5 C11 12.3(3) . . . . ? N4 Mn1 N5 C11 -78.5(3) 4_545 . . . ? N1 Mn1 N5 C11 100.6(3) . . . . ? O1 Mn1 N6 C8 2.5(4) . . . . ? O2 Mn1 N6 C8 154.9(15) . . . . ? N5 Mn1 N6 C8 -175.2(4) . . . . ? N4 Mn1 N6 C8 -86.7(4) 4_545 . . . ? N1 Mn1 N6 C8 92.8(4) . . . . ? O1 Mn1 N6 C10 -172.0(3) . . . . ? O2 Mn1 N6 C10 -19.6(19) . . . . ? N5 Mn1 N6 C10 10.3(3) . . . . ? N4 Mn1 N6 C10 98.8(3) 4_545 . . . ? N1 Mn1 N6 C10 -81.7(3) . . . . ? O3 Mn2 N7 C20 -141.1(15) 2 . . . ? O3 Mn2 N7 C20 0.6(4) . . . . ? N7 Mn2 N7 C20 176.9(5) 2 . . . ? N2 Mn2 N7 C20 -89.8(4) . . . . ? N2 Mn2 N7 C20 89.5(4) 2 . . . ? O3 Mn2 N7 C22 30.1(18) 2 . . . ? O3 Mn2 N7 C22 171.9(3) . . . . ? N7 Mn2 N7 C22 -11.9(3) 2 . . . ? N2 Mn2 N7 C22 81.4(4) . . . . ? N2 Mn2 N7 C22 -99.2(4) 2 . . . ? O4 Mn3 N8 C26 0.4(4) . . . . ? O4 Mn3 N8 C26 -140.1(19) 2_655 . . . ? N8 Mn3 N8 C26 177.5(4) 2_655 . . . ? N3 Mn3 N8 C26 90.4(4) 2_655 . . . ? N3 Mn3 N8 C26 -90.7(4) . . . . ? O4 Mn3 N8 C28 172.1(4) . . . . ? O4 Mn3 N8 C28 32(2) 2_655 . . . ? N8 Mn3 N8 C28 -10.8(3) 2_655 . . . ? N3 Mn3 N8 C28 -97.9(4) 2_655 . . . ? N3 Mn3 N8 C28 81.0(4) . . . . ? Mn1 N1 C1 Ag1 10(4) . . . . ? C4 Ag1 C1 N1 -3(5) . . . . ? Ag2 Ag1 C1 N1 0(4) . . . . ? Mn2 N2 C2 Ag2 -6(5) . . . . ? C3 Ag2 C2 N2 4(6) . . . . ? Ag1 Ag2 C2 N2 1(4) . . . . ? Mn3 N3 C3 Ag2 16(5) . . . . ? C2 Ag2 C3 N3 -27(6) . . . . ? Ag1 Ag2 C3 N3 -24(4) . . . . ? Mn1 N4 C4 Ag1 6(4) 4 . . . ? C1 Ag1 C4 N4 9(5) . . . . ? Ag2 Ag1 C4 N4 5(3) . . . . ? Mn1 O1 C6 C7 9.4(6) . . . . ? Mn1 O1 C6 C5 -171.2(3) . . . . ? O1 C6 C7 C8 -2.7(8) . . . . ? C5 C6 C7 C8 178.1(4) . . . . ? C10 N6 C8 C7 176.3(5) . . . . ? Mn1 N6 C8 C7 2.3(7) . . . . ? C10 N6 C8 C9 -4.2(7) . . . . ? Mn1 N6 C8 C9 -178.3(3) . . . . ? C6 C7 C8 N6 -3.6(8) . . . . ? C6 C7 C8 C9 177.0(4) . . . . ? C8 N6 C10 C11 155.1(5) . . . . ? Mn1 N6 C10 C11 -30.2(5) . . . . ? C13 N5 C11 C10 153.8(4) . . . . ? Mn1 N5 C11 C10 -32.0(5) . . . . ? N6 C10 C11 N5 39.7(6) . . . . ? C11 N5 C13 C14 175.5(4) . . . . ? Mn1 N5 C13 C14 2.2(6) . . . . ? C11 N5 C13 C12 -4.0(7) . . . . ? Mn1 N5 C13 C12 -177.4(3) . . . . ? N5 C13 C14 C15 -4.5(7) . . . . ? C12 C13 C14 C15 175.0(4) . . . . ? Mn1 O2 C15 C14 11.2(6) . . . . ? Mn1 O2 C15 C16 -168.7(3) . . . . ? C13 C14 C15 O2 -2.5(8) . . . . ? C13 C14 C15 C16 177.4(4) . . . . ? Mn2 O3 C18 C19 -10.3(6) . . . . ? Mn2 O3 C18 C17 170.3(3) . . . . ? O3 C18 C19 C20 4.3(8) . . . . ? C17 C18 C19 C20 -176.4(4) . . . . ? C22 N7 C20 C19 -176.0(5) . . . . ? Mn2 N7 C20 C19 -5.6(7) . . . . ? C22 N7 C20 C21 5.0(7) . . . . ? Mn2 N7 C20 C21 175.4(3) . . . . ? C18 C19 C20 N7 4.2(8) . . . . ? C18 C19 C20 C21 -176.7(4) . . . . ? C20 N7 C22 C22 -155.5(5) . . . 2 ? Mn2 N7 C22 C22 32.8(7) . . . 2 ? Mn3 O4 C24 C25 -7.8(6) . . . . ? Mn3 O4 C24 C23 172.1(3) . . . . ? O4 C24 C25 C26 3.1(8) . . . . ? C23 C24 C25 C26 -176.8(5) . . . . ? C28 N8 C26 C25 -175.0(5) . . . . ? Mn3 N8 C26 C25 -4.2(7) . . . . ? C28 N8 C26 C27 5.5(7) . . . . ? Mn3 N8 C26 C27 176.2(3) . . . . ? C24 C25 C26 N8 3.3(8) . . . . ? C24 C25 C26 C27 -177.2(4) . . . . ? C26 N8 C28 C28 -158.2(5) . . . 2_655 ? Mn3 N8 C28 C28 30.0(7) . . . 2_655 ? _diffrn_measured_fraction_theta_max 0.997 _diffrn_reflns_theta_full 25.01 _diffrn_measured_fraction_theta_full 0.997 _refine_diff_density_max 0.281 _refine_diff_density_min -0.353 _refine_diff_density_rms 0.063 # Attachment '1.cif' data_1 _database_code_depnum_ccdc_archive 'CCDC 615649' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'C72 H58 Au4 Mn4 N16 O9' _chemical_formula_sum 'C72 H58 Au4 Mn4 N16 O9' _chemical_formula_weight 2298.97 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Au Au -2.0133 8.8022 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Mn Mn 0.3368 0.7283 '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 13.382(5) _cell_length_b 14.081(5) _cell_length_c 20.242(8) _cell_angle_alpha 94.217(3) _cell_angle_beta 107.932(4) _cell_angle_gamma 90.853(6) _cell_volume 3616(2) _cell_formula_units_Z 2 _cell_measurement_temperature 293(2) _cell_measurement_reflns_used 7534 _cell_measurement_theta_min 1.5 _cell_measurement_theta_max 27.9 _exptl_crystal_description block _exptl_crystal_colour colorless _exptl_crystal_size_max 0.22 _exptl_crystal_size_mid 0.18 _exptl_crystal_size_min 0.16 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 2.111 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 2180 _exptl_absorpt_coefficient_mu 8.824 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.150 _exptl_absorpt_correction_T_max 0.244 _exptl_absorpt_process_details crystalclear _exptl_special_details ; ? ; _diffrn_ambient_temperature 293(2) _diffrn_radiation_wavelength 0.71070 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'rotating anode' _diffrn_radiation_monochromator confocal _diffrn_measurement_device_type 'Rigaku Saturn' _diffrn_measurement_method \w _diffrn_detector_area_resol_mean 7.31 _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 28281 _diffrn_reflns_av_R_equivalents 0.0505 _diffrn_reflns_av_sigmaI/netI 0.0819 _diffrn_reflns_limit_h_min -17 _diffrn_reflns_limit_h_max 17 _diffrn_reflns_limit_k_min -18 _diffrn_reflns_limit_k_max 8 _diffrn_reflns_limit_l_min -26 _diffrn_reflns_limit_l_max 26 _diffrn_reflns_theta_min 1.45 _diffrn_reflns_theta_max 27.89 _reflns_number_total 17061 _reflns_number_gt 10784 _reflns_threshold_expression >2sigma(I) _computing_data_collection CrystalClear _computing_cell_refinement CrystalClear _computing_data_reduction CrystalClear _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics ? _computing_publication_material 'CrystalStructure 3.7.0' _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^)+(0.0421P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment constr _refine_ls_extinction_method SHELXL _refine_ls_extinction_coef 0.00064(4) _refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^ _refine_ls_number_reflns 17061 _refine_ls_number_parameters 947 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0840 _refine_ls_R_factor_gt 0.0492 _refine_ls_wR_factor_ref 0.1172 _refine_ls_wR_factor_gt 0.1009 _refine_ls_goodness_of_fit_ref 0.965 _refine_ls_restrained_S_all 0.965 _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 -0.02879(2) 0.35409(2) 0.168730(17) 0.04055(9) Uani 1 1 d . . . Au2 Au 0.53841(2) 0.88646(2) 0.336312(17) 0.03974(9) Uani 1 1 d . . . Au3 Au 0.45925(2) 0.86556(2) 0.175048(17) 0.04017(9) Uani 1 1 d . . . Au4 Au 1.03993(2) 0.37699(2) 0.332706(17) 0.04076(9) Uani 1 1 d . . . Mn1 Mn -0.31673(8) 0.19680(7) 0.26043(6) 0.0344(3) Uani 1 1 d . . . Mn2 Mn 0.32337(8) 0.55463(8) 0.23768(6) 0.0346(3) Uani 1 1 d . . . Mn3 Mn 0.17041(8) 1.06216(8) 0.24750(6) 0.0369(3) Uani 1 1 d . . . Mn4 Mn 0.80203(8) 0.66825(7) 0.25564(6) 0.0293(2) Uani 1 1 d . . . N1 N -0.2334(5) 0.2696(5) 0.1897(4) 0.0511(18) Uani 1 1 d . . . N2 N 0.1857(5) 0.4506(5) 0.1743(4) 0.0478(17) Uani 1 1 d . . . N3 N 0.4411(5) 0.6796(5) 0.3154(4) 0.0506(18) Uani 1 1 d . . . N4 N 0.6235(5) 1.0911(5) 0.3292(4) 0.0484(17) Uani 1 1 d . . . N5 N 0.2537(5) 0.9654(5) 0.1800(4) 0.0496(18) Uani 1 1 d . . . N6 N 0.6623(5) 0.7520(4) 0.1914(4) 0.0531(19) Uani 1 1 d . . . N7 N 0.9283(5) 0.5705(4) 0.3199(3) 0.0433(16) Uani 1 1 d . . . N8 N 1.1267(5) 0.1735(5) 0.3221(4) 0.0555(19) Uani 1 1 d . . . N9 N -0.3429(5) 0.0835(4) 0.1926(4) 0.0432(16) Uani 1 1 d . . . N10 N -0.1792(4) 0.1381(4) 0.2984(3) 0.0355(14) Uani 1 1 d . . . N11 N 0.2421(4) 0.5708(4) 0.3052(4) 0.0392(15) Uani 1 1 d . . . N12 N 0.2428(5) 0.6645(4) 0.1972(3) 0.0396(15) Uani 1 1 d . . . N13 N 0.3144(5) 1.0828(4) 0.3119(3) 0.0422(16) Uani 1 1 d . . . N14 N 0.2142(5) 1.1697(4) 0.2043(4) 0.0428(16) Uani 1 1 d . . . N15 N 0.7170(4) 0.6352(4) 0.3157(4) 0.0417(15) Uani 1 1 d . . . N16 N 0.7328(4) 0.5480(4) 0.2026(3) 0.0340(13) Uani 1 1 d . . . O1 O -0.4457(4) 0.2471(4) 0.2151(3) 0.0422(13) Uani 1 1 d . . . O2 O -0.2832(4) 0.2961(3) 0.3309(3) 0.0405(13) Uani 1 1 d . . . O3 O 0.4041(4) 0.4608(3) 0.2863(3) 0.0399(12) Uani 1 1 d . . . O4 O 0.3930(4) 0.5487(3) 0.1715(3) 0.0406(12) Uani 1 1 d . . . O5 O 0.1413(4) 0.9584(4) 0.2920(3) 0.0479(14) Uani 1 1 d . . . O6 O 0.0367(4) 1.0545(4) 0.1817(3) 0.0476(14) Uani 1 1 d . . . O7 O 0.8606(4) 0.7792(3) 0.3128(3) 0.0412(12) Uani 1 1 d . . . O8 O 0.8806(4) 0.6844(3) 0.1943(3) 0.0400(12) Uani 1 1 d . . . C1 C -0.1623(6) 0.2982(5) 0.1765(4) 0.0424(19) Uani 1 1 d . . . C2 C 0.1059(6) 0.4135(5) 0.1682(4) 0.0388(17) Uani 1 1 d . . . C3 C 0.4754(6) 0.7546(6) 0.3274(4) 0.0429(19) Uani 1 1 d . . . C4 C 0.5967(6) 1.0169(6) 0.3364(4) 0.0376(17) Uani 1 1 d . . . C5 C 0.3275(6) 0.9325(5) 0.1749(4) 0.0434(19) Uani 1 1 d . . . C6 C 0.5905(6) 0.7937(5) 0.1825(4) 0.0430(19) Uani 1 1 d . . . C7 C 0.9724(6) 0.5020(5) 0.3294(4) 0.0395(18) Uani 1 1 d . . . C8 C 1.0990(6) 0.2495(6) 0.3306(4) 0.0453(19) Uani 1 1 d . . . C9 C -0.5054(6) 0.2270(6) 0.1493(4) 0.046(2) Uani 1 1 d . . . C10 C -0.5790(6) 0.2928(7) 0.1184(5) 0.057(2) Uani 1 1 d . . . H10 H -0.5826 0.3504 0.1430 0.068 Uiso 1 1 calc R . . C11 C -0.6454(7) 0.2733(9) 0.0525(6) 0.078(3) Uani 1 1 d . . . H11 H -0.6936 0.3183 0.0330 0.094 Uiso 1 1 calc R . . C12 C -0.6439(9) 0.1897(10) 0.0140(6) 0.094(4) Uani 1 1 d . . . H12 H -0.6901 0.1781 -0.0310 0.113 Uiso 1 1 calc R . . C13 C -0.5717(8) 0.1221(8) 0.0433(5) 0.077(3) Uani 1 1 d . . . H13 H -0.5717 0.0638 0.0186 0.093 Uiso 1 1 calc R . . C14 C -0.4990(7) 0.1419(7) 0.1099(4) 0.055(2) Uani 1 1 d . . . C15 C -0.4191(7) 0.0740(6) 0.1353(5) 0.058(2) Uani 1 1 d . . . H15 H -0.4233 0.0177 0.1074 0.070 Uiso 1 1 calc R . . C16 C -0.2638(6) 0.0107(5) 0.2133(5) 0.054(2) Uani 1 1 d . . . H16A H -0.2828 -0.0310 0.2440 0.064 Uiso 1 1 calc R . . H16B H -0.2596 -0.0277 0.1725 0.064 Uiso 1 1 calc R . . C17 C -0.1629(6) 0.0602(5) 0.2492(4) 0.0439(19) Uani 1 1 d . . . H17A H -0.1343 0.0866 0.2156 0.053 Uiso 1 1 calc R . . H17B H -0.1134 0.0159 0.2746 0.053 Uiso 1 1 calc R . . C18 C -0.1109(6) 0.1635(5) 0.3564(4) 0.0426(19) Uani 1 1 d . . . H18 H -0.0519 0.1269 0.3704 0.051 Uiso 1 1 calc R . . C19 C -0.1178(5) 0.2451(5) 0.4025(4) 0.0363(17) Uani 1 1 d . . . C20 C -0.0302(6) 0.2662(6) 0.4631(4) 0.052(2) Uani 1 1 d . . . H20 H 0.0249 0.2247 0.4730 0.063 Uiso 1 1 calc R . . C21 C -0.0248(6) 0.3456(6) 0.5073(5) 0.055(2) Uani 1 1 d . . . H21 H 0.0331 0.3585 0.5468 0.066 Uiso 1 1 calc R . . C22 C -0.1079(7) 0.4064(6) 0.4917(4) 0.054(2) Uani 1 1 d . . . H22 H -0.1050 0.4610 0.5212 0.064 Uiso 1 1 calc R . . C23 C -0.1939(6) 0.3884(5) 0.4343(4) 0.0445(19) Uani 1 1 d . . . H23 H -0.2489 0.4301 0.4259 0.053 Uiso 1 1 calc R . . C24 C -0.2002(5) 0.3082(5) 0.3880(4) 0.0370(17) Uani 1 1 d . . . C25 C 0.4131(6) 0.4382(5) 0.3496(4) 0.0426(19) Uani 1 1 d . . . C26 C 0.4946(6) 0.3792(5) 0.3809(5) 0.050(2) Uani 1 1 d . . . H26 H 0.5404 0.3582 0.3570 0.060 Uiso 1 1 calc R . . C27 C 0.5077(7) 0.3517(6) 0.4476(5) 0.065(3) Uani 1 1 d . . . H27 H 0.5635 0.3142 0.4684 0.078 Uiso 1 1 calc R . . C28 C 0.4383(9) 0.3796(8) 0.4832(6) 0.077(3) Uani 1 1 d . . . H28 H 0.4453 0.3586 0.5269 0.092 Uiso 1 1 calc R . . C29 C 0.3597(7) 0.4381(7) 0.4535(5) 0.066(3) Uani 1 1 d . . . H29 H 0.3138 0.4573 0.4778 0.079 Uiso 1 1 calc R . . C30 C 0.3458(6) 0.4701(6) 0.3878(4) 0.046(2) Uani 1 1 d . . . C31 C 0.2634(6) 0.5350(6) 0.3629(4) 0.048(2) Uani 1 1 d . . . H31 H 0.2227 0.5518 0.3914 0.057 Uiso 1 1 calc R . . C32 C 0.1536(7) 0.6363(6) 0.2800(5) 0.058(2) Uani 1 1 d . . . H32A H 0.0923 0.6006 0.2491 0.070 Uiso 1 1 calc R . . H32B H 0.1350 0.6658 0.3192 0.070 Uiso 1 1 calc R . . C33 C 0.1865(6) 0.7077(6) 0.2437(5) 0.053(2) Uani 1 1 d . . . H33A H 0.2325 0.7549 0.2771 0.064 Uiso 1 1 calc R . . H33B H 0.1257 0.7396 0.2164 0.064 Uiso 1 1 calc R . . C34 C 0.2440(6) 0.7003(5) 0.1414(4) 0.046(2) Uani 1 1 d . . . H34 H 0.1990 0.7497 0.1272 0.055 Uiso 1 1 calc R . . C35 C 0.3073(6) 0.6723(5) 0.0981(4) 0.0398(17) Uani 1 1 d . . . C36 C 0.3039(7) 0.7232(6) 0.0414(5) 0.057(2) Uani 1 1 d . . . H36 H 0.2542 0.7695 0.0288 0.069 Uiso 1 1 calc R . . C37 C 0.3711(9) 0.7072(7) 0.0036(5) 0.068(3) Uani 1 1 d . . . H37 H 0.3690 0.7437 -0.0332 0.081 Uiso 1 1 calc R . . C38 C 0.4426(8) 0.6363(7) 0.0207(5) 0.066(3) Uani 1 1 d . . . H38 H 0.4871 0.6239 -0.0060 0.079 Uiso 1 1 calc R . . C39 C 0.4493(6) 0.5838(6) 0.0763(4) 0.048(2) Uani 1 1 d . . . H39 H 0.4990 0.5372 0.0872 0.057 Uiso 1 1 calc R . . C40 C 0.3816(6) 0.5998(5) 0.1171(4) 0.0374(17) Uani 1 1 d . . . C41 C 0.1963(6) 0.9287(5) 0.3519(4) 0.0407(18) Uani 1 1 d . . . C42 C 0.1512(7) 0.8594(6) 0.3812(5) 0.054(2) Uani 1 1 d . . . H42 H 0.0831 0.8360 0.3581 0.064 Uiso 1 1 calc R . . C43 C 0.2042(9) 0.8263(7) 0.4417(5) 0.071(3) Uani 1 1 d . . . H43 H 0.1720 0.7785 0.4583 0.085 Uiso 1 1 calc R . . C44 C 0.3045(10) 0.8591(8) 0.4811(6) 0.080(3) Uani 1 1 d . . . H44 H 0.3387 0.8364 0.5240 0.096 Uiso 1 1 calc R . . C45 C 0.3511(8) 0.9275(7) 0.4532(5) 0.070(3) Uani 1 1 d . . . H45 H 0.4194 0.9497 0.4773 0.083 Uiso 1 1 calc R . . C46 C 0.2982(7) 0.9648(6) 0.3893(4) 0.046(2) Uani 1 1 d . . . C47 C 0.3515(6) 1.0387(6) 0.3668(5) 0.051(2) Uani 1 1 d . . . H47 H 0.4195 1.0563 0.3947 0.061 Uiso 1 1 calc R . . C48 C 0.3776(7) 1.1545(6) 0.2895(6) 0.067(3) Uani 1 1 d . . . H48A H 0.4290 1.1870 0.3299 0.080 Uiso 1 1 calc R . . H48B H 0.4147 1.1231 0.2602 0.080 Uiso 1 1 calc R . . C49 C 0.3066(7) 1.2230(7) 0.2508(5) 0.060(2) Uani 1 1 d . . . H49A H 0.3410 1.2584 0.2241 0.072 Uiso 1 1 calc R . . H49B H 0.2862 1.2677 0.2826 0.072 Uiso 1 1 calc R . . C50 C 0.1714(6) 1.1897(5) 0.1415(5) 0.044(2) Uani 1 1 d . . . H50 H 0.2040 1.2371 0.1248 0.053 Uiso 1 1 calc R . . C51 C 0.0768(6) 1.1444(6) 0.0951(5) 0.047(2) Uani 1 1 d . . . C52 C 0.0471(8) 1.1644(6) 0.0246(5) 0.063(3) Uani 1 1 d . . . H52 H 0.0905 1.2029 0.0086 0.076 Uiso 1 1 calc R . . C53 C -0.0474(8) 1.1262(7) -0.0207(5) 0.069(3) Uani 1 1 d . . . H53 H -0.0666 1.1383 -0.0675 0.082 Uiso 1 1 calc R . . C54 C -0.1120(8) 1.0716(6) 0.0022(6) 0.066(3) Uani 1 1 d . . . H54 H -0.1754 1.0477 -0.0292 0.079 Uiso 1 1 calc R . . C55 C -0.0861(7) 1.0503(6) 0.0713(5) 0.054(2) Uani 1 1 d . . . H55 H -0.1327 1.0146 0.0864 0.065 Uiso 1 1 calc R . . C56 C 0.0107(6) 1.0833(5) 0.1176(4) 0.0414(19) Uani 1 1 d . . . C57 C 0.8396(6) 0.8156(5) 0.3694(4) 0.0376(18) Uani 1 1 d . . . C58 C 0.8870(6) 0.9051(5) 0.4001(4) 0.047(2) Uani 1 1 d . . . H58 H 0.9314 0.9360 0.3803 0.056 Uiso 1 1 calc R . . C59 C 0.8691(7) 0.9471(6) 0.4582(5) 0.063(3) Uani 1 1 d . . . H59 H 0.8980 1.0077 0.4758 0.075 Uiso 1 1 calc R . . C60 C 0.8085(8) 0.9007(8) 0.4912(5) 0.071(3) Uani 1 1 d . . . H60 H 0.7997 0.9282 0.5322 0.085 Uiso 1 1 calc R . . C61 C 0.7616(7) 0.8135(7) 0.4627(4) 0.059(2) Uani 1 1 d . . . H61 H 0.7195 0.7828 0.4842 0.070 Uiso 1 1 calc R . . C62 C 0.7755(5) 0.7696(5) 0.4020(4) 0.0378(17) Uani 1 1 d . . . C63 C 0.7180(6) 0.6819(5) 0.3725(4) 0.0418(18) Uani 1 1 d . . . H63 H 0.6772 0.6563 0.3972 0.050 Uiso 1 1 calc R . . C64 C 0.6424(9) 0.5550(7) 0.2860(6) 0.083(3) Uani 1 1 d . . . H64A H 0.6348 0.5188 0.3233 0.100 Uiso 1 1 calc R . . H64B H 0.5742 0.5790 0.2622 0.100 Uiso 1 1 calc R . . C65 C 0.6745(8) 0.4953(7) 0.2395(6) 0.077(3) Uani 1 1 d . . . H65A H 0.6133 0.4629 0.2059 0.092 Uiso 1 1 calc R . . H65B H 0.7186 0.4473 0.2645 0.092 Uiso 1 1 calc R . . C66 C 0.7428(5) 0.5134(5) 0.1453(4) 0.0377(18) Uani 1 1 d . . . H66 H 0.7042 0.4575 0.1250 0.045 Uiso 1 1 calc R . . C67 C 0.8086(5) 0.5528(5) 0.1087(4) 0.0371(17) Uani 1 1 d . . . C68 C 0.8101(6) 0.5029(5) 0.0467(4) 0.0459(19) Uani 1 1 d . . . H68 H 0.7681 0.4476 0.0307 0.055 Uiso 1 1 calc R . . C69 C 0.8716(7) 0.5335(6) 0.0091(5) 0.061(3) Uani 1 1 d . . . H69 H 0.8703 0.5007 -0.0328 0.073 Uiso 1 1 calc R . . C70 C 0.9356(7) 0.6136(6) 0.0345(4) 0.051(2) Uani 1 1 d . . . H70 H 0.9788 0.6344 0.0098 0.061 Uiso 1 1 calc R . . C71 C 0.9371(6) 0.6642(5) 0.0961(4) 0.0440(19) Uani 1 1 d . . . H71 H 0.9807 0.7186 0.1119 0.053 Uiso 1 1 calc R . . C72 C 0.8742(5) 0.6345(5) 0.1345(4) 0.0311(15) Uani 1 1 d . . . O9 O 0.9187(7) 0.8786(5) 0.1710(5) 0.121(3) Uani 1 1 d . . . H9A H 0.9684 0.8737 0.2086 0.181 Uiso 1 1 d R . . H9B H 0.8792 0.8286 0.1635 0.181 Uiso 1 1 d R . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Au1 0.03769(17) 0.04465(17) 0.0417(2) 0.00518(14) 0.01564(14) -0.00311(13) Au2 0.03949(17) 0.03932(16) 0.0411(2) 0.00508(13) 0.01322(14) -0.00118(13) Au3 0.03816(17) 0.03884(16) 0.0417(2) 0.00200(13) 0.00997(14) 0.00406(13) Au4 0.04190(17) 0.04286(17) 0.0410(2) 0.00533(13) 0.01736(14) 0.00600(13) Mn1 0.0320(6) 0.0342(5) 0.0369(7) -0.0011(5) 0.0114(5) 0.0008(5) Mn2 0.0337(6) 0.0382(6) 0.0382(7) 0.0030(5) 0.0202(5) 0.0036(5) Mn3 0.0328(6) 0.0380(6) 0.0427(7) 0.0075(5) 0.0149(5) 0.0020(5) Mn4 0.0316(5) 0.0304(5) 0.0294(6) 0.0014(4) 0.0147(5) -0.0003(4) N1 0.043(4) 0.052(4) 0.058(5) 0.021(4) 0.014(4) -0.005(3) N2 0.050(4) 0.053(4) 0.043(4) -0.005(3) 0.022(3) -0.013(3) N3 0.044(4) 0.040(4) 0.071(6) 0.014(4) 0.021(4) 0.002(3) N4 0.048(4) 0.056(4) 0.048(5) 0.007(3) 0.024(3) 0.006(3) N5 0.048(4) 0.049(4) 0.046(5) -0.005(3) 0.007(3) 0.007(3) N6 0.044(4) 0.043(4) 0.074(6) 0.014(4) 0.017(4) 0.016(3) N7 0.040(4) 0.048(4) 0.041(4) 0.003(3) 0.010(3) 0.006(3) N8 0.064(5) 0.052(4) 0.062(5) 0.004(4) 0.036(4) 0.014(4) N9 0.044(4) 0.045(3) 0.044(4) 0.003(3) 0.019(3) 0.000(3) N10 0.030(3) 0.044(3) 0.032(4) 0.001(3) 0.009(3) 0.004(3) N11 0.033(3) 0.038(3) 0.051(4) -0.004(3) 0.022(3) 0.003(3) N12 0.039(3) 0.041(3) 0.042(4) -0.003(3) 0.017(3) 0.004(3) N13 0.044(4) 0.043(3) 0.042(4) 0.003(3) 0.016(3) 0.007(3) N14 0.041(4) 0.041(3) 0.052(5) 0.002(3) 0.023(3) -0.004(3) N15 0.037(3) 0.044(3) 0.052(5) 0.013(3) 0.024(3) -0.003(3) N16 0.037(3) 0.036(3) 0.034(4) 0.006(3) 0.016(3) -0.008(3) O1 0.032(3) 0.052(3) 0.039(3) 0.001(2) 0.007(2) 0.005(2) O2 0.037(3) 0.037(3) 0.043(3) -0.002(2) 0.007(2) 0.005(2) O3 0.049(3) 0.038(3) 0.038(3) 0.008(2) 0.020(2) 0.010(2) O4 0.040(3) 0.049(3) 0.041(3) 0.013(2) 0.023(2) 0.011(2) O5 0.047(3) 0.045(3) 0.054(4) 0.019(3) 0.014(3) 0.002(3) O6 0.039(3) 0.063(3) 0.042(4) 0.018(3) 0.012(3) 0.002(3) O7 0.051(3) 0.038(3) 0.041(3) 0.001(2) 0.024(3) -0.005(2) O8 0.043(3) 0.039(3) 0.041(3) -0.008(2) 0.022(2) -0.010(2) C1 0.040(4) 0.043(4) 0.041(5) 0.009(4) 0.006(4) 0.000(4) C2 0.045(4) 0.039(4) 0.029(4) -0.001(3) 0.009(3) -0.004(4) C3 0.040(4) 0.049(4) 0.041(5) 0.012(4) 0.011(4) 0.008(4) C4 0.036(4) 0.053(4) 0.026(4) 0.011(3) 0.012(3) 0.006(4) C5 0.044(4) 0.045(4) 0.042(5) 0.010(4) 0.014(4) 0.007(4) C6 0.048(5) 0.037(4) 0.043(5) 0.011(3) 0.011(4) 0.001(4) C7 0.042(4) 0.049(4) 0.030(4) 0.010(3) 0.014(3) 0.005(4) C8 0.049(5) 0.060(5) 0.034(5) 0.003(4) 0.024(4) 0.005(4) C9 0.039(4) 0.063(5) 0.042(5) 0.017(4) 0.017(4) -0.004(4) C10 0.045(5) 0.086(6) 0.042(6) 0.023(5) 0.014(4) -0.001(5) C11 0.053(6) 0.124(10) 0.070(8) 0.038(7) 0.030(6) 0.016(6) C12 0.074(8) 0.153(12) 0.046(7) 0.021(8) 0.002(6) 0.016(8) C13 0.090(8) 0.110(8) 0.031(6) -0.002(5) 0.019(5) 0.002(7) C14 0.046(5) 0.082(6) 0.034(5) -0.001(5) 0.011(4) -0.006(5) C15 0.056(5) 0.070(6) 0.050(6) -0.021(5) 0.026(5) -0.012(5) C16 0.063(6) 0.039(4) 0.068(7) -0.003(4) 0.035(5) 0.008(4) C17 0.044(4) 0.040(4) 0.055(6) 0.005(4) 0.025(4) 0.005(4) C18 0.034(4) 0.049(4) 0.052(5) 0.026(4) 0.019(4) 0.010(3) C19 0.039(4) 0.038(4) 0.037(5) 0.008(3) 0.018(3) 0.001(3) C20 0.049(5) 0.070(6) 0.038(5) 0.008(4) 0.012(4) 0.014(4) C21 0.044(5) 0.070(6) 0.044(6) -0.013(4) 0.007(4) -0.004(4) C22 0.060(5) 0.061(5) 0.038(5) -0.010(4) 0.017(4) -0.002(5) C23 0.053(5) 0.043(4) 0.039(5) 0.002(4) 0.018(4) 0.003(4) C24 0.034(4) 0.037(4) 0.043(5) 0.009(3) 0.014(3) 0.001(3) C25 0.045(4) 0.037(4) 0.049(5) 0.003(4) 0.020(4) -0.005(3) C26 0.054(5) 0.044(4) 0.055(6) 0.007(4) 0.022(4) 0.002(4) C27 0.062(6) 0.063(6) 0.063(7) 0.022(5) 0.007(5) 0.006(5) C28 0.091(8) 0.088(8) 0.056(7) 0.024(6) 0.025(6) -0.009(6) C29 0.063(6) 0.095(7) 0.051(6) 0.015(6) 0.030(5) 0.000(6) C30 0.042(4) 0.055(5) 0.043(5) 0.006(4) 0.017(4) -0.012(4) C31 0.051(5) 0.061(5) 0.037(5) 0.001(4) 0.024(4) -0.005(4) C32 0.050(5) 0.052(5) 0.082(7) 0.004(5) 0.033(5) 0.008(4) C33 0.043(5) 0.055(5) 0.060(6) -0.010(4) 0.017(4) 0.020(4) C34 0.054(5) 0.036(4) 0.046(5) 0.002(4) 0.010(4) 0.002(4) C35 0.046(4) 0.046(4) 0.026(4) 0.005(3) 0.010(3) -0.009(4) C36 0.072(6) 0.049(5) 0.047(6) 0.005(4) 0.013(5) -0.009(5) C37 0.106(8) 0.060(6) 0.042(6) 0.007(5) 0.029(6) -0.025(6) C38 0.079(7) 0.081(7) 0.045(6) -0.005(5) 0.034(5) -0.022(6) C39 0.043(4) 0.068(5) 0.036(5) 0.005(4) 0.018(4) 0.004(4) C40 0.038(4) 0.039(4) 0.034(5) -0.003(3) 0.013(3) -0.006(3) C41 0.050(5) 0.034(4) 0.046(5) 0.004(3) 0.025(4) 0.009(3) C42 0.075(6) 0.050(5) 0.048(6) 0.022(4) 0.033(5) 0.015(4) C43 0.115(9) 0.055(5) 0.065(7) 0.017(5) 0.058(7) 0.022(6) C44 0.118(10) 0.082(7) 0.048(7) 0.029(6) 0.032(7) 0.032(7) C45 0.083(7) 0.073(6) 0.047(6) 0.006(5) 0.011(5) 0.023(6) C46 0.056(5) 0.050(5) 0.036(5) 0.005(4) 0.019(4) 0.019(4) C47 0.036(4) 0.054(5) 0.060(6) -0.011(4) 0.016(4) 0.003(4) C48 0.050(5) 0.063(6) 0.094(9) 0.013(6) 0.030(5) -0.019(5) C49 0.063(6) 0.070(6) 0.050(6) 0.005(5) 0.022(5) -0.015(5) C50 0.057(5) 0.036(4) 0.055(6) 0.013(4) 0.037(4) 0.004(4) C51 0.055(5) 0.048(4) 0.049(5) 0.018(4) 0.028(4) 0.013(4) C52 0.071(6) 0.065(6) 0.060(7) 0.027(5) 0.024(5) 0.029(5) C53 0.081(7) 0.085(7) 0.042(6) 0.025(5) 0.016(6) 0.033(6) C54 0.069(7) 0.058(6) 0.063(7) 0.007(5) 0.008(5) 0.024(5) C55 0.048(5) 0.060(5) 0.052(6) 0.010(4) 0.012(4) 0.011(4) C56 0.042(4) 0.035(4) 0.051(5) 0.010(4) 0.019(4) 0.007(3) C57 0.041(4) 0.041(4) 0.026(4) 0.001(3) 0.004(3) 0.014(3) C58 0.062(5) 0.042(4) 0.039(5) 0.003(4) 0.019(4) 0.007(4) C59 0.056(6) 0.056(5) 0.058(7) -0.028(5) -0.001(5) 0.003(5) C60 0.066(6) 0.095(8) 0.058(7) -0.011(6) 0.029(5) 0.024(6) C61 0.055(5) 0.091(7) 0.039(5) -0.001(5) 0.027(4) 0.017(5) C62 0.036(4) 0.048(4) 0.034(5) 0.003(3) 0.016(3) 0.011(3) C63 0.041(4) 0.052(4) 0.039(5) 0.005(4) 0.023(4) 0.002(4) C64 0.106(8) 0.071(6) 0.092(9) -0.026(6) 0.066(7) -0.041(6) C65 0.100(8) 0.067(6) 0.077(8) -0.014(5) 0.055(7) -0.050(6) C66 0.034(4) 0.038(4) 0.034(5) -0.006(3) 0.002(3) -0.004(3) C67 0.038(4) 0.039(4) 0.036(5) 0.006(3) 0.012(3) 0.007(3) C68 0.062(5) 0.042(4) 0.035(5) -0.001(3) 0.017(4) -0.001(4) C69 0.085(7) 0.063(6) 0.047(6) -0.003(5) 0.039(5) 0.016(5) C70 0.071(6) 0.048(5) 0.050(6) 0.004(4) 0.044(5) 0.008(4) C71 0.054(5) 0.047(4) 0.041(5) 0.005(4) 0.028(4) 0.001(4) C72 0.039(4) 0.038(4) 0.023(4) 0.008(3) 0.017(3) 0.009(3) O9 0.187(9) 0.059(4) 0.113(8) 0.000(4) 0.046(7) -0.032(5) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Au1 C2 1.978(8) . ? Au1 C1 1.996(8) . ? Au1 Au4 3.1497(13) 1_455 ? Au2 C4 1.985(8) . ? Au2 C3 2.000(8) . ? Au2 Au3 3.0959(13) . ? Au3 C5 2.010(8) . ? Au3 C6 2.011(8) . ? Au4 C8 1.976(8) . ? Au4 C7 1.987(7) . ? Au4 Au1 3.1497(13) 1_655 ? Mn1 O1 1.866(5) . ? Mn1 O2 1.867(5) . ? Mn1 N9 1.979(6) . ? Mn1 N10 1.982(5) . ? Mn1 N1 2.346(7) . ? Mn1 N4 2.397(7) 1_445 ? Mn2 O4 1.851(5) . ? Mn2 O3 1.860(5) . ? Mn2 N12 1.979(6) . ? Mn2 N11 1.994(6) . ? Mn2 N2 2.318(7) . ? Mn2 N3 2.457(7) . ? Mn3 O5 1.869(5) . ? Mn3 O6 1.869(5) . ? Mn3 N13 1.969(6) . ? Mn3 N14 1.971(7) . ? Mn3 N8 2.303(7) 1_465 ? Mn3 N5 2.382(7) . ? Mn4 O7 1.879(5) . ? Mn4 O8 1.881(5) . ? Mn4 N15 1.977(6) . ? Mn4 N16 1.988(6) . ? Mn4 N6 2.318(6) . ? Mn4 N7 2.328(6) . ? N1 C1 1.141(10) . ? N2 C2 1.150(9) . ? N3 C3 1.125(9) . ? N4 C4 1.134(9) . ? N4 Mn1 2.397(7) 1_665 ? N5 C5 1.128(9) . ? N6 C6 1.107(8) . ? N7 C7 1.136(8) . ? N8 C8 1.155(9) . ? N8 Mn3 2.303(7) 1_645 ? N9 C15 1.283(10) . ? N9 C16 1.473(9) . ? N10 C18 1.268(9) . ? N10 C17 1.491(9) . ? N11 C31 1.259(9) . ? N11 C32 1.497(9) . ? N12 C34 1.274(10) . ? N12 C33 1.481(10) . ? N13 C47 1.280(10) . ? N13 C48 1.490(10) . ? N14 C50 1.278(10) . ? N14 C49 1.459(10) . ? N15 C63 1.277(9) . ? N15 C64 1.460(10) . ? N16 C66 1.272(9) . ? N16 C65 1.462(10) . ? O1 C9 1.332(9) . ? O2 C24 1.332(8) . ? O3 C25 1.313(9) . ? O4 C40 1.330(9) . ? O5 C41 1.312(9) . ? O6 C56 1.332(9) . ? O7 C57 1.330(9) . ? O8 C72 1.334(8) . ? C9 C10 1.398(10) . ? C9 C14 1.409(12) . ? C10 C11 1.361(13) . ? C10 H10 0.9300 . ? C11 C12 1.367(15) . ? C11 H11 0.9300 . ? C12 C13 1.396(14) . ? C12 H12 0.9300 . ? C13 C14 1.404(12) . ? C13 H13 0.9300 . ? C14 C15 1.445(12) . ? C15 H15 0.9300 . ? C16 C17 1.460(10) . ? C16 H16A 0.9700 . ? C16 H16B 0.9700 . ? C17 H17A 0.9700 . ? C17 H17B 0.9700 . ? C18 C19 1.449(11) . ? C18 H18 0.9300 . ? C19 C24 1.400(9) . ? C19 C20 1.420(10) . ? C20 C21 1.367(11) . ? C20 H20 0.9300 . ? C21 C22 1.387(11) . ? C21 H21 0.9300 . ? C22 C23 1.365(11) . ? C22 H22 0.9300 . ? C23 C24 1.398(10) . ? C23 H23 0.9300 . ? C25 C26 1.401(10) . ? C25 C30 1.415(11) . ? C26 C27 1.391(12) . ? C26 H26 0.9300 . ? C27 C28 1.385(14) . ? C27 H27 0.9300 . ? C28 C29 1.362(13) . ? C28 H28 0.9300 . ? C29 C30 1.393(12) . ? C29 H29 0.9300 . ? C30 C31 1.436(11) . ? C31 H31 0.9300 . ? C32 C33 1.428(12) . ? C32 H32A 0.9700 . ? C32 H32B 0.9700 . ? C33 H33A 0.9700 . ? C33 H33B 0.9700 . ? C34 C35 1.434(11) . ? C34 H34 0.9300 . ? C35 C36 1.387(11) . ? C35 C40 1.426(10) . ? C36 C37 1.360(13) . ? C36 H36 0.9300 . ? C37 C38 1.382(13) . ? C37 H37 0.9300 . ? C38 C39 1.372(12) . ? C38 H38 0.9300 . ? C39 C40 1.412(10) . ? C39 H39 0.9300 . ? C41 C42 1.398(11) . ? C41 C46 1.407(11) . ? C42 C43 1.333(12) . ? C42 H42 0.9300 . ? C43 C44 1.386(14) . ? C43 H43 0.9300 . ? C44 C45 1.384(15) . ? C44 H44 0.9300 . ? C45 C46 1.413(11) . ? C45 H45 0.9300 . ? C46 C47 1.430(12) . ? C47 H47 0.9300 . ? C48 C49 1.458(11) . ? C48 H48A 0.9700 . ? C48 H48B 0.9700 . ? C49 H49A 0.9700 . ? C49 H49B 0.9700 . ? C50 C51 1.431(11) . ? C50 H50 0.9300 . ? C51 C52 1.410(12) . ? C51 C56 1.419(11) . ? C52 C53 1.387(13) . ? C52 H52 0.9300 . ? C53 C54 1.355(14) . ? C53 H53 0.9300 . ? C54 C55 1.390(13) . ? C54 H54 0.9300 . ? C55 C56 1.394(11) . ? C55 H55 0.9300 . ? C57 C62 1.410(11) . ? C57 C58 1.412(10) . ? C58 C59 1.367(12) . ? C58 H58 0.9300 . ? C59 C60 1.383(14) . ? C59 H59 0.9300 . ? C60 C61 1.373(13) . ? C60 H60 0.9300 . ? C61 C62 1.399(10) . ? C61 H61 0.9300 . ? C62 C63 1.434(10) . ? C63 H63 0.9300 . ? C64 C65 1.386(13) . ? C64 H64A 0.9700 . ? C64 H64B 0.9700 . ? C65 H65A 0.9700 . ? C65 H65B 0.9700 . ? C66 C67 1.441(11) . ? C66 H66 0.9300 . ? C67 C68 1.398(10) . ? C67 C72 1.402(10) . ? C68 C69 1.366(12) . ? C68 H68 0.9300 . ? C69 C70 1.374(12) . ? C69 H69 0.9300 . ? C70 C71 1.384(11) . ? C70 H70 0.9300 . ? C71 C72 1.388(10) . ? C71 H71 0.9300 . ? O9 H9A 0.8500 . ? O9 H9B 0.8499 . ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag C2 Au1 C1 175.8(3) . . ? C2 Au1 Au4 91.6(2) . 1_455 ? C1 Au1 Au4 84.4(2) . 1_455 ? C4 Au2 C3 175.1(3) . . ? C4 Au2 Au3 91.1(2) . . ? C3 Au2 Au3 84.1(2) . . ? C5 Au3 C6 175.2(3) . . ? C5 Au3 Au2 90.6(2) . . ? C6 Au3 Au2 85.5(2) . . ? C8 Au4 C7 176.2(3) . . ? C8 Au4 Au1 87.0(2) . 1_655 ? C7 Au4 Au1 90.1(2) . 1_655 ? O1 Mn1 O2 92.6(2) . . ? O1 Mn1 N9 92.6(2) . . ? O2 Mn1 N9 174.2(2) . . ? O1 Mn1 N10 173.7(2) . . ? O2 Mn1 N10 92.7(2) . . ? N9 Mn1 N10 82.3(3) . . ? O1 Mn1 N1 92.3(2) . . ? O2 Mn1 N1 95.1(2) . . ? N9 Mn1 N1 87.2(3) . . ? N10 Mn1 N1 83.9(2) . . ? O1 Mn1 N4 98.2(2) . 1_445 ? O2 Mn1 N4 93.3(2) . 1_445 ? N9 Mn1 N4 83.4(3) . 1_445 ? N10 Mn1 N4 84.8(2) . 1_445 ? N1 Mn1 N4 166.2(2) . 1_445 ? O4 Mn2 O3 92.4(2) . . ? O4 Mn2 N12 91.9(2) . . ? O3 Mn2 N12 172.8(2) . . ? O4 Mn2 N11 175.0(2) . . ? O3 Mn2 N11 92.6(2) . . ? N12 Mn2 N11 83.1(3) . . ? O4 Mn2 N2 95.4(2) . . ? O3 Mn2 N2 94.9(2) . . ? N12 Mn2 N2 90.5(2) . . ? N11 Mn2 N2 84.8(2) . . ? O4 Mn2 N3 95.4(2) . . ? O3 Mn2 N3 90.6(2) . . ? N12 Mn2 N3 83.2(2) . . ? N11 Mn2 N3 83.9(2) . . ? N2 Mn2 N3 167.7(2) . . ? O5 Mn3 O6 93.0(2) . . ? O5 Mn3 N13 93.3(3) . . ? O6 Mn3 N13 173.6(3) . . ? O5 Mn3 N14 175.0(2) . . ? O6 Mn3 N14 91.7(3) . . ? N13 Mn3 N14 82.0(3) . . ? O5 Mn3 N8 94.1(3) . 1_465 ? O6 Mn3 N8 94.5(3) . 1_465 ? N13 Mn3 N8 84.8(3) . 1_465 ? N14 Mn3 N8 87.4(3) . 1_465 ? O5 Mn3 N5 92.4(2) . . ? O6 Mn3 N5 96.5(2) . . ? N13 Mn3 N5 83.6(2) . . ? N14 Mn3 N5 85.3(3) . . ? N8 Mn3 N5 167.0(3) 1_465 . ? O7 Mn4 O8 93.8(2) . . ? O7 Mn4 N15 92.6(3) . . ? O8 Mn4 N15 173.2(2) . . ? O7 Mn4 N16 174.0(2) . . ? O8 Mn4 N16 92.2(2) . . ? N15 Mn4 N16 81.4(3) . . ? O7 Mn4 N6 90.9(2) . . ? O8 Mn4 N6 93.4(2) . . ? N15 Mn4 N6 88.7(3) . . ? N16 Mn4 N6 89.5(2) . . ? O7 Mn4 N7 93.9(2) . . ? O8 Mn4 N7 90.8(2) . . ? N15 Mn4 N7 86.6(2) . . ? N16 Mn4 N7 85.4(2) . . ? N6 Mn4 N7 173.5(2) . . ? C1 N1 Mn1 154.2(7) . . ? C2 N2 Mn2 149.7(6) . . ? C3 N3 Mn2 151.7(7) . . ? C4 N4 Mn1 149.4(7) . 1_665 ? C5 N5 Mn3 148.8(7) . . ? C6 N6 Mn4 155.8(7) . . ? C7 N7 Mn4 154.5(6) . . ? C8 N8 Mn3 147.1(7) . 1_645 ? C15 N9 C16 122.4(7) . . ? C15 N9 Mn1 124.4(6) . . ? C16 N9 Mn1 113.2(5) . . ? C18 N10 C17 122.8(6) . . ? C18 N10 Mn1 125.5(5) . . ? C17 N10 Mn1 111.6(5) . . ? C31 N11 C32 123.4(7) . . ? C31 N11 Mn2 125.7(5) . . ? C32 N11 Mn2 110.9(5) . . ? C34 N12 C33 122.5(7) . . ? C34 N12 Mn2 126.0(5) . . ? C33 N12 Mn2 111.2(5) . . ? C47 N13 C48 122.8(7) . . ? C47 N13 Mn3 124.3(6) . . ? C48 N13 Mn3 112.9(5) . . ? C50 N14 C49 122.1(7) . . ? C50 N14 Mn3 125.1(6) . . ? C49 N14 Mn3 112.7(5) . . ? C63 N15 C64 120.9(7) . . ? C63 N15 Mn4 125.5(5) . . ? C64 N15 Mn4 113.4(6) . . ? C66 N16 C65 121.1(7) . . ? C66 N16 Mn4 125.6(5) . . ? C65 N16 Mn4 113.0(5) . . ? C9 O1 Mn1 127.7(5) . . ? C24 O2 Mn1 129.4(4) . . ? C25 O3 Mn2 128.0(5) . . ? C40 O4 Mn2 129.9(4) . . ? C41 O5 Mn3 128.6(5) . . ? C56 O6 Mn3 126.8(5) . . ? C57 O7 Mn4 128.5(5) . . ? C72 O8 Mn4 129.1(4) . . ? N1 C1 Au1 171.3(8) . . ? N2 C2 Au1 173.7(7) . . ? N3 C3 Au2 172.5(8) . . ? N4 C4 Au2 172.6(7) . . ? N5 C5 Au3 173.5(8) . . ? N6 C6 Au3 174.4(8) . . ? N7 C7 Au4 172.3(7) . . ? N8 C8 Au4 172.7(8) . . ? O1 C9 C10 118.4(8) . . ? O1 C9 C14 123.1(7) . . ? C10 C9 C14 118.5(8) . . ? C11 C10 C9 120.5(10) . . ? C11 C10 H10 119.7 . . ? C9 C10 H10 119.7 . . ? C10 C11 C12 122.3(10) . . ? C10 C11 H11 118.9 . . ? C12 C11 H11 118.9 . . ? C11 C12 C13 118.8(10) . . ? C11 C12 H12 120.6 . . ? C13 C12 H12 120.6 . . ? C12 C13 C14 120.3(11) . . ? C12 C13 H13 119.9 . . ? C14 C13 H13 119.9 . . ? C13 C14 C9 119.4(9) . . ? C13 C14 C15 118.4(9) . . ? C9 C14 C15 122.3(8) . . ? N9 C15 C14 126.5(8) . . ? N9 C15 H15 116.7 . . ? C14 C15 H15 116.7 . . ? C17 C16 N9 107.6(6) . . ? C17 C16 H16A 110.2 . . ? N9 C16 H16A 110.2 . . ? C17 C16 H16B 110.2 . . ? N9 C16 H16B 110.2 . . ? H16A C16 H16B 108.5 . . ? C16 C17 N10 108.7(6) . . ? C16 C17 H17A 109.9 . . ? N10 C17 H17A 109.9 . . ? C16 C17 H17B 109.9 . . ? N10 C17 H17B 109.9 . . ? H17A C17 H17B 108.3 . . ? N10 C18 C19 125.0(6) . . ? N10 C18 H18 117.5 . . ? C19 C18 H18 117.5 . . ? C24 C19 C20 118.6(7) . . ? C24 C19 C18 124.3(7) . . ? C20 C19 C18 116.9(7) . . ? C21 C20 C19 121.9(7) . . ? C21 C20 H20 119.1 . . ? C19 C20 H20 119.1 . . ? C20 C21 C22 118.2(8) . . ? C20 C21 H21 120.9 . . ? C22 C21 H21 120.9 . . ? C23 C22 C21 121.8(8) . . ? C23 C22 H22 119.1 . . ? C21 C22 H22 119.1 . . ? C22 C23 C24 120.8(7) . . ? C22 C23 H23 119.6 . . ? C24 C23 H23 119.6 . . ? O2 C24 C23 118.6(6) . . ? O2 C24 C19 122.6(7) . . ? C23 C24 C19 118.8(7) . . ? O3 C25 C26 117.7(7) . . ? O3 C25 C30 124.0(7) . . ? C26 C25 C30 118.3(8) . . ? C27 C26 C25 120.5(8) . . ? C27 C26 H26 119.7 . . ? C25 C26 H26 119.7 . . ? C28 C27 C26 120.6(9) . . ? C28 C27 H27 119.7 . . ? C26 C27 H27 119.7 . . ? C29 C28 C27 119.1(10) . . ? C29 C28 H28 120.4 . . ? C27 C28 H28 120.4 . . ? C28 C29 C30 122.2(9) . . ? C28 C29 H29 118.9 . . ? C30 C29 H29 118.9 . . ? C29 C30 C25 119.1(8) . . ? C29 C30 C31 117.5(8) . . ? C25 C30 C31 123.4(8) . . ? N11 C31 C30 124.9(8) . . ? N11 C31 H31 117.6 . . ? C30 C31 H31 117.6 . . ? C33 C32 N11 108.5(7) . . ? C33 C32 H32A 110.0 . . ? N11 C32 H32A 110.0 . . ? C33 C32 H32B 110.0 . . ? N11 C32 H32B 110.0 . . ? H32A C32 H32B 108.4 . . ? C32 C33 N12 110.5(7) . . ? C32 C33 H33A 109.6 . . ? N12 C33 H33A 109.6 . . ? C32 C33 H33B 109.6 . . ? N12 C33 H33B 109.6 . . ? H33A C33 H33B 108.1 . . ? N12 C34 C35 126.8(7) . . ? N12 C34 H34 116.6 . . ? C35 C34 H34 116.6 . . ? C36 C35 C40 119.6(8) . . ? C36 C35 C34 119.4(8) . . ? C40 C35 C34 120.6(7) . . ? C37 C36 C35 121.9(9) . . ? C37 C36 H36 119.1 . . ? C35 C36 H36 119.1 . . ? C36 C37 C38 119.2(9) . . ? C36 C37 H37 120.4 . . ? C38 C37 H37 120.4 . . ? C39 C38 C37 121.3(9) . . ? C39 C38 H38 119.3 . . ? C37 C38 H38 119.3 . . ? C38 C39 C40 120.7(8) . . ? C38 C39 H39 119.7 . . ? C40 C39 H39 119.7 . . ? O4 C40 C39 118.4(7) . . ? O4 C40 C35 124.3(7) . . ? C39 C40 C35 117.3(7) . . ? O5 C41 C42 118.9(7) . . ? O5 C41 C46 123.2(7) . . ? C42 C41 C46 117.9(8) . . ? C43 C42 C41 121.2(9) . . ? C43 C42 H42 119.4 . . ? C41 C42 H42 119.4 . . ? C42 C43 C44 123.6(10) . . ? C42 C43 H43 118.2 . . ? C44 C43 H43 118.2 . . ? C45 C44 C43 116.4(10) . . ? C45 C44 H44 121.8 . . ? C43 C44 H44 121.8 . . ? C44 C45 C46 122.1(10) . . ? C44 C45 H45 119.0 . . ? C46 C45 H45 119.0 . . ? C41 C46 C45 118.7(9) . . ? C41 C46 C47 123.6(7) . . ? C45 C46 C47 117.6(9) . . ? N13 C47 C46 126.1(8) . . ? N13 C47 H47 116.9 . . ? C46 C47 H47 116.9 . . ? C49 C48 N13 108.5(7) . . ? C49 C48 H48A 110.0 . . ? N13 C48 H48A 110.0 . . ? C49 C48 H48B 110.0 . . ? N13 C48 H48B 110.0 . . ? H48A C48 H48B 108.4 . . ? C48 C49 N14 107.6(7) . . ? C48 C49 H49A 110.2 . . ? N14 C49 H49A 110.2 . . ? C48 C49 H49B 110.2 . . ? N14 C49 H49B 110.2 . . ? H49A C49 H49B 108.5 . . ? N14 C50 C51 124.6(7) . . ? N14 C50 H50 117.7 . . ? C51 C50 H50 117.7 . . ? C52 C51 C56 119.2(8) . . ? C52 C51 C50 118.0(8) . . ? C56 C51 C50 122.8(8) . . ? C53 C52 C51 119.3(9) . . ? C53 C52 H52 120.4 . . ? C51 C52 H52 120.4 . . ? C54 C53 C52 120.9(10) . . ? C54 C53 H53 119.6 . . ? C52 C53 H53 119.6 . . ? C53 C54 C55 121.8(10) . . ? C53 C54 H54 119.1 . . ? C55 C54 H54 119.1 . . ? C54 C55 C56 119.0(9) . . ? C54 C55 H55 120.5 . . ? C56 C55 H55 120.5 . . ? O6 C56 C55 117.3(7) . . ? O6 C56 C51 123.1(7) . . ? C55 C56 C51 119.6(8) . . ? O7 C57 C62 124.4(7) . . ? O7 C57 C58 117.9(7) . . ? C62 C57 C58 117.7(7) . . ? C59 C58 C57 121.3(9) . . ? C59 C58 H58 119.4 . . ? C57 C58 H58 119.4 . . ? C58 C59 C60 120.9(9) . . ? C58 C59 H59 119.6 . . ? C60 C59 H59 119.6 . . ? C61 C60 C59 119.1(9) . . ? C61 C60 H60 120.5 . . ? C59 C60 H60 120.5 . . ? C60 C61 C62 121.6(9) . . ? C60 C61 H61 119.2 . . ? C62 C61 H61 119.2 . . ? C61 C62 C57 119.4(8) . . ? C61 C62 C63 118.4(8) . . ? C57 C62 C63 122.0(7) . . ? N15 C63 C62 126.6(7) . . ? N15 C63 H63 116.7 . . ? C62 C63 H63 116.7 . . ? C65 C64 N15 112.0(8) . . ? C65 C64 H64A 109.2 . . ? N15 C64 H64A 109.2 . . ? C65 C64 H64B 109.2 . . ? N15 C64 H64B 109.2 . . ? H64A C64 H64B 107.9 . . ? C64 C65 N16 111.7(8) . . ? C64 C65 H65A 109.3 . . ? N16 C65 H65A 109.3 . . ? C64 C65 H65B 109.3 . . ? N16 C65 H65B 109.3 . . ? H65A C65 H65B 107.9 . . ? N16 C66 C67 126.1(7) . . ? N16 C66 H66 117.0 . . ? C67 C66 H66 117.0 . . ? C68 C67 C72 119.5(7) . . ? C68 C67 C66 117.3(7) . . ? C72 C67 C66 123.1(7) . . ? C69 C68 C67 121.6(8) . . ? C69 C68 H68 119.2 . . ? C67 C68 H68 119.2 . . ? C68 C69 C70 118.6(8) . . ? C68 C69 H69 120.7 . . ? C70 C69 H69 120.7 . . ? C69 C70 C71 121.4(8) . . ? C69 C70 H70 119.3 . . ? C71 C70 H70 119.3 . . ? C70 C71 C72 120.6(8) . . ? C70 C71 H71 119.7 . . ? C72 C71 H71 119.7 . . ? O8 C72 C71 118.2(7) . . ? O8 C72 C67 123.6(6) . . ? C71 C72 C67 118.3(7) . . ? H9A O9 H9B 107.7 . . ? 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 C4 Au2 Au3 C5 -84.3(3) . . . . ? C3 Au2 Au3 C5 95.6(3) . . . . ? C4 Au2 Au3 C6 98.5(3) . . . . ? C3 Au2 Au3 C6 -81.6(3) . . . . ? O1 Mn1 N1 C1 159.7(16) . . . . ? O2 Mn1 N1 C1 66.9(16) . . . . ? N9 Mn1 N1 C1 -107.8(16) . . . . ? N10 Mn1 N1 C1 -25.2(16) . . . . ? N4 Mn1 N1 C1 -60(2) 1_445 . . . ? O4 Mn2 N2 C2 -174.5(12) . . . . ? O3 Mn2 N2 C2 92.7(12) . . . . ? N12 Mn2 N2 C2 -82.6(12) . . . . ? N11 Mn2 N2 C2 0.5(12) . . . . ? N3 Mn2 N2 C2 -23(2) . . . . ? O4 Mn2 N3 C3 66.1(14) . . . . ? O3 Mn2 N3 C3 158.6(14) . . . . ? N12 Mn2 N3 C3 -25.1(14) . . . . ? N11 Mn2 N3 C3 -108.9(14) . . . . ? N2 Mn2 N3 C3 -85.0(19) . . . . ? O5 Mn3 N5 C5 -88.6(13) . . . . ? O6 Mn3 N5 C5 178.0(13) . . . . ? N13 Mn3 N5 C5 4.4(13) . . . . ? N14 Mn3 N5 C5 86.9(13) . . . . ? N8 Mn3 N5 C5 31(2) 1_465 . . . ? O7 Mn4 N6 C6 -65.2(16) . . . . ? O8 Mn4 N6 C6 -159.1(16) . . . . ? N15 Mn4 N6 C6 27.4(16) . . . . ? N16 Mn4 N6 C6 108.8(16) . . . . ? N7 Mn4 N6 C6 71(3) . . . . ? O7 Mn4 N7 C7 -166.8(14) . . . . ? O8 Mn4 N7 C7 -72.9(14) . . . . ? N15 Mn4 N7 C7 100.8(14) . . . . ? N16 Mn4 N7 C7 19.2(14) . . . . ? N6 Mn4 N7 C7 57(3) . . . . ? O1 Mn1 N9 C15 10.0(8) . . . . ? O2 Mn1 N9 C15 164(2) . . . . ? N10 Mn1 N9 C15 -166.3(8) . . . . ? N1 Mn1 N9 C15 -82.1(7) . . . . ? N4 Mn1 N9 C15 108.0(7) 1_445 . . . ? O1 Mn1 N9 C16 -171.5(5) . . . . ? O2 Mn1 N9 C16 -18(3) . . . . ? N10 Mn1 N9 C16 12.1(5) . . . . ? N1 Mn1 N9 C16 96.4(5) . . . . ? N4 Mn1 N9 C16 -73.5(5) 1_445 . . . ? O1 Mn1 N10 C18 156(2) . . . . ? O2 Mn1 N10 C18 8.3(7) . . . . ? N9 Mn1 N10 C18 -168.8(7) . . . . ? N1 Mn1 N10 C18 103.1(7) . . . . ? N4 Mn1 N10 C18 -84.8(7) 1_445 . . . ? O1 Mn1 N10 C17 -23(3) . . . . ? O2 Mn1 N10 C17 -170.2(5) . . . . ? N9 Mn1 N10 C17 12.7(5) . . . . ? N1 Mn1 N10 C17 -75.3(5) . . . . ? N4 Mn1 N10 C17 96.8(5) 1_445 . . . ? O4 Mn2 N11 C31 -162(3) . . . . ? O3 Mn2 N11 C31 9.9(7) . . . . ? N12 Mn2 N11 C31 -164.3(7) . . . . ? N2 Mn2 N11 C31 104.5(7) . . . . ? N3 Mn2 N11 C31 -80.5(7) . . . . ? O4 Mn2 N11 C32 15(3) . . . . ? O3 Mn2 N11 C32 -173.1(5) . . . . ? N12 Mn2 N11 C32 12.8(5) . . . . ? N2 Mn2 N11 C32 -78.4(5) . . . . ? N3 Mn2 N11 C32 96.6(5) . . . . ? O4 Mn2 N12 C34 5.5(7) . . . . ? O3 Mn2 N12 C34 131.5(19) . . . . ? N11 Mn2 N12 C34 -174.6(7) . . . . ? N2 Mn2 N12 C34 -89.9(7) . . . . ? N3 Mn2 N12 C34 100.7(7) . . . . ? O4 Mn2 N12 C33 -169.1(5) . . . . ? O3 Mn2 N12 C33 -43(2) . . . . ? N11 Mn2 N12 C33 10.7(5) . . . . ? N2 Mn2 N12 C33 95.4(5) . . . . ? N3 Mn2 N12 C33 -74.0(5) . . . . ? O5 Mn3 N13 C47 -7.5(7) . . . . ? O6 Mn3 N13 C47 170(2) . . . . ? N14 Mn3 N13 C47 174.4(7) . . . . ? N8 Mn3 N13 C47 86.3(7) 1_465 . . . ? N5 Mn3 N13 C47 -99.5(7) . . . . ? O5 Mn3 N13 C48 171.4(6) . . . . ? O6 Mn3 N13 C48 -11(3) . . . . ? N14 Mn3 N13 C48 -6.8(6) . . . . ? N8 Mn3 N13 C48 -94.9(6) 1_465 . . . ? N5 Mn3 N13 C48 79.3(6) . . . . ? O5 Mn3 N14 C50 138(3) . . . . ? O6 Mn3 N14 C50 -21.5(6) . . . . ? N13 Mn3 N14 C50 159.0(7) . . . . ? N8 Mn3 N14 C50 -115.9(6) 1_465 . . . ? N5 Mn3 N14 C50 74.8(6) . . . . ? O5 Mn3 N14 C49 -39(3) . . . . ? O6 Mn3 N14 C49 161.7(6) . . . . ? N13 Mn3 N14 C49 -17.8(5) . . . . ? N8 Mn3 N14 C49 67.3(6) 1_465 . . . ? N5 Mn3 N14 C49 -102.0(6) . . . . ? O7 Mn4 N15 C63 -2.4(6) . . . . ? O8 Mn4 N15 C63 158.1(18) . . . . ? N16 Mn4 N15 C63 177.2(7) . . . . ? N6 Mn4 N15 C63 -93.2(6) . . . . ? N7 Mn4 N15 C63 91.4(6) . . . . ? O7 Mn4 N15 C64 172.1(6) . . . . ? O8 Mn4 N15 C64 -27(2) . . . . ? N16 Mn4 N15 C64 -8.4(6) . . . . ? N6 Mn4 N15 C64 81.3(6) . . . . ? N7 Mn4 N15 C64 -94.2(6) . . . . ? O7 Mn4 N16 C66 -178.8(19) . . . . ? O8 Mn4 N16 C66 -5.6(6) . . . . ? N15 Mn4 N16 C66 176.6(6) . . . . ? N6 Mn4 N16 C66 87.8(6) . . . . ? N7 Mn4 N16 C66 -96.1(6) . . . . ? O7 Mn4 N16 C65 -4(2) . . . . ? O8 Mn4 N16 C65 168.8(6) . . . . ? N15 Mn4 N16 C65 -9.0(6) . . . . ? N6 Mn4 N16 C65 -97.8(6) . . . . ? N7 Mn4 N16 C65 78.2(6) . . . . ? O2 Mn1 O1 C9 161.5(6) . . . . ? N9 Mn1 O1 C9 -21.0(6) . . . . ? N10 Mn1 O1 C9 14(3) . . . . ? N1 Mn1 O1 C9 66.3(6) . . . . ? N4 Mn1 O1 C9 -104.8(6) 1_445 . . . ? O1 Mn1 O2 C24 176.0(6) . . . . ? N9 Mn1 O2 C24 22(3) . . . . ? N10 Mn1 O2 C24 -7.3(7) . . . . ? N1 Mn1 O2 C24 -91.5(6) . . . . ? N4 Mn1 O2 C24 77.6(6) 1_445 . . . ? O4 Mn2 O3 C25 165.7(6) . . . . ? N12 Mn2 O3 C25 40(2) . . . . ? N11 Mn2 O3 C25 -13.7(6) . . . . ? N2 Mn2 O3 C25 -98.7(6) . . . . ? N3 Mn2 O3 C25 70.3(6) . . . . ? O3 Mn2 O4 C40 -177.5(6) . . . . ? N12 Mn2 O4 C40 -3.3(6) . . . . ? N11 Mn2 O4 C40 -5(3) . . . . ? N2 Mn2 O4 C40 87.4(6) . . . . ? N3 Mn2 O4 C40 -86.7(6) . . . . ? O6 Mn3 O5 C41 -168.8(6) . . . . ? N13 Mn3 O5 C41 10.9(6) . . . . ? N14 Mn3 O5 C41 32(3) . . . . ? N8 Mn3 O5 C41 -74.1(6) 1_465 . . . ? N5 Mn3 O5 C41 94.6(6) . . . . ? O5 Mn3 O6 C56 -153.2(6) . . . . ? N13 Mn3 O6 C56 30(3) . . . . ? N14 Mn3 O6 C56 25.0(6) . . . . ? N8 Mn3 O6 C56 112.5(6) 1_465 . . . ? N5 Mn3 O6 C56 -60.5(6) . . . . ? O8 Mn4 O7 C57 179.1(6) . . . . ? N15 Mn4 O7 C57 -3.2(6) . . . . ? N16 Mn4 O7 C57 -8(2) . . . . ? N6 Mn4 O7 C57 85.6(6) . . . . ? N7 Mn4 O7 C57 -89.9(6) . . . . ? O7 Mn4 O8 C72 -173.7(5) . . . . ? N15 Mn4 O8 C72 26(2) . . . . ? N16 Mn4 O8 C72 7.0(6) . . . . ? N6 Mn4 O8 C72 -82.6(6) . . . . ? N7 Mn4 O8 C72 92.4(6) . . . . ? Mn1 N1 C1 Au1 -35(6) . . . . ? C2 Au1 C1 N1 -10(7) . . . . ? Au4 Au1 C1 N1 6(4) 1_455 . . . ? Mn2 N2 C2 Au1 -14(7) . . . . ? C1 Au1 C2 N2 3(9) . . . . ? Au4 Au1 C2 N2 -13(6) 1_455 . . . ? Mn2 N3 C3 Au2 -46(6) . . . . ? C4 Au2 C3 N3 24(8) . . . . ? Au3 Au2 C3 N3 23(5) . . . . ? Mn1 N4 C4 Au2 -44(6) 1_665 . . . ? C3 Au2 C4 N4 14(8) . . . . ? Au3 Au2 C4 N4 15(5) . . . . ? Mn3 N5 C5 Au3 63(7) . . . . ? C6 Au3 C5 N5 -4(10) . . . . ? Au2 Au3 C5 N5 -39(7) . . . . ? Mn4 N6 C6 Au3 -14(9) . . . . ? C5 Au3 C6 N6 -6(10) . . . . ? Au2 Au3 C6 N6 30(8) . . . . ? Mn4 N7 C7 Au4 12(6) . . . . ? C8 Au4 C7 N7 -26(9) . . . . ? Au1 Au4 C7 N7 14(5) 1_655 . . . ? Mn3 N8 C8 Au4 39(7) 1_645 . . . ? C7 Au4 C8 N8 21(9) . . . . ? Au1 Au4 C8 N8 -20(6) 1_655 . . . ? Mn1 O1 C9 C10 -158.7(6) . . . . ? Mn1 O1 C9 C14 22.4(11) . . . . ? O1 C9 C10 C11 -176.6(8) . . . . ? C14 C9 C10 C11 2.3(13) . . . . ? C9 C10 C11 C12 0.2(16) . . . . ? C10 C11 C12 C13 0.0(18) . . . . ? C11 C12 C13 C14 -2.9(18) . . . . ? C12 C13 C14 C9 5.4(16) . . . . ? C12 C13 C14 C15 -173.9(10) . . . . ? O1 C9 C14 C13 173.8(9) . . . . ? C10 C9 C14 C13 -5.0(13) . . . . ? O1 C9 C14 C15 -6.9(13) . . . . ? C10 C9 C14 C15 174.2(8) . . . . ? C16 N9 C15 C14 -178.7(8) . . . . ? Mn1 N9 C15 C14 -0.4(13) . . . . ? C13 C14 C15 N9 175.1(10) . . . . ? C9 C14 C15 N9 -4.1(15) . . . . ? C15 N9 C16 C17 144.0(8) . . . . ? Mn1 N9 C16 C17 -34.5(8) . . . . ? N9 C16 C17 N10 43.9(9) . . . . ? C18 N10 C17 C16 146.3(8) . . . . ? Mn1 N10 C17 C16 -35.2(8) . . . . ? C17 N10 C18 C19 172.9(7) . . . . ? Mn1 N10 C18 C19 -5.4(11) . . . . ? N10 C18 C19 C24 -1.5(12) . . . . ? N10 C18 C19 C20 -175.9(8) . . . . ? C24 C19 C20 C21 0.2(13) . . . . ? C18 C19 C20 C21 174.8(8) . . . . ? C19 C20 C21 C22 0.1(14) . . . . ? C20 C21 C22 C23 0.5(15) . . . . ? C21 C22 C23 C24 -1.3(14) . . . . ? Mn1 O2 C24 C23 -178.6(5) . . . . ? Mn1 O2 C24 C19 3.3(11) . . . . ? C22 C23 C24 O2 -176.7(8) . . . . ? C22 C23 C24 C19 1.5(12) . . . . ? C20 C19 C24 O2 177.1(7) . . . . ? C18 C19 C24 O2 2.9(12) . . . . ? C20 C19 C24 C23 -1.0(11) . . . . ? C18 C19 C24 C23 -175.2(7) . . . . ? Mn2 O3 C25 C26 -166.9(5) . . . . ? Mn2 O3 C25 C30 12.8(11) . . . . ? O3 C25 C26 C27 -179.3(8) . . . . ? C30 C25 C26 C27 1.0(12) . . . . ? C25 C26 C27 C28 2.1(14) . . . . ? C26 C27 C28 C29 -3.0(16) . . . . ? C27 C28 C29 C30 0.8(16) . . . . ? C28 C29 C30 C25 2.3(14) . . . . ? C28 C29 C30 C31 -177.2(9) . . . . ? O3 C25 C30 C29 177.2(8) . . . . ? C26 C25 C30 C29 -3.2(12) . . . . ? O3 C25 C30 C31 -3.3(12) . . . . ? C26 C25 C30 C31 176.4(7) . . . . ? C32 N11 C31 C30 178.3(7) . . . . ? Mn2 N11 C31 C30 -5.0(12) . . . . ? C29 C30 C31 N11 179.2(8) . . . . ? C25 C30 C31 N11 -0.4(13) . . . . ? C31 N11 C32 C33 142.7(8) . . . . ? Mn2 N11 C32 C33 -34.4(9) . . . . ? N11 C32 C33 N12 43.6(10) . . . . ? C34 N12 C33 C32 151.6(8) . . . . ? Mn2 N12 C33 C32 -33.6(8) . . . . ? C33 N12 C34 C35 170.6(7) . . . . ? Mn2 N12 C34 C35 -3.5(12) . . . . ? N12 C34 C35 C36 -175.7(8) . . . . ? N12 C34 C35 C40 -2.6(13) . . . . ? C40 C35 C36 C37 -1.2(13) . . . . ? C34 C35 C36 C37 172.0(8) . . . . ? C35 C36 C37 C38 2.2(14) . . . . ? C36 C37 C38 C39 -2.1(14) . . . . ? C37 C38 C39 C40 1.1(14) . . . . ? Mn2 O4 C40 C39 176.9(5) . . . . ? Mn2 O4 C40 C35 -1.1(10) . . . . ? C38 C39 C40 O4 -178.3(7) . . . . ? C38 C39 C40 C35 -0.2(12) . . . . ? C36 C35 C40 O4 178.2(7) . . . . ? C34 C35 C40 O4 5.1(11) . . . . ? C36 C35 C40 C39 0.2(11) . . . . ? C34 C35 C40 C39 -172.9(7) . . . . ? Mn3 O5 C41 C42 169.1(5) . . . . ? Mn3 O5 C41 C46 -9.5(10) . . . . ? O5 C41 C42 C43 179.3(8) . . . . ? C46 C41 C42 C43 -2.0(12) . . . . ? C41 C42 C43 C44 2.3(14) . . . . ? C42 C43 C44 C45 -2.4(15) . . . . ? C43 C44 C45 C46 2.3(15) . . . . ? O5 C41 C46 C45 -179.5(7) . . . . ? C42 C41 C46 C45 1.9(11) . . . . ? O5 C41 C46 C47 1.5(11) . . . . ? C42 C41 C46 C47 -177.2(7) . . . . ? C44 C45 C46 C41 -2.2(13) . . . . ? C44 C45 C46 C47 176.9(9) . . . . ? C48 N13 C47 C46 -175.7(8) . . . . ? Mn3 N13 C47 C46 3.0(12) . . . . ? C41 C46 C47 N13 1.7(13) . . . . ? C45 C46 C47 N13 -177.4(8) . . . . ? C47 N13 C48 C49 -151.5(8) . . . . ? Mn3 N13 C48 C49 29.7(9) . . . . ? N13 C48 C49 N14 -42.9(10) . . . . ? C50 N14 C49 C48 -138.2(8) . . . . ? Mn3 N14 C49 C48 38.7(9) . . . . ? C49 N14 C50 C51 -175.5(7) . . . . ? Mn3 N14 C50 C51 8.0(11) . . . . ? N14 C50 C51 C52 -171.2(7) . . . . ? N14 C50 C51 C56 11.0(12) . . . . ? C56 C51 C52 C53 1.8(12) . . . . ? C50 C51 C52 C53 -176.1(8) . . . . ? C51 C52 C53 C54 1.2(14) . . . . ? C52 C53 C54 C55 -1.0(14) . . . . ? C53 C54 C55 C56 -2.4(13) . . . . ? Mn3 O6 C56 C55 164.5(5) . . . . ? Mn3 O6 C56 C51 -15.1(10) . . . . ? C54 C55 C56 O6 -174.2(7) . . . . ? C54 C55 C56 C51 5.4(11) . . . . ? C52 C51 C56 O6 174.4(7) . . . . ? C50 C51 C56 O6 -7.8(11) . . . . ? C52 C51 C56 C55 -5.1(11) . . . . ? C50 C51 C56 C55 172.7(7) . . . . ? Mn4 O7 C57 C62 7.7(10) . . . . ? Mn4 O7 C57 C58 -174.3(5) . . . . ? O7 C57 C58 C59 179.9(7) . . . . ? C62 C57 C58 C59 -1.9(11) . . . . ? C57 C58 C59 C60 3.8(13) . . . . ? C58 C59 C60 C61 -3.5(14) . . . . ? C59 C60 C61 C62 1.5(14) . . . . ? C60 C61 C62 C57 0.3(12) . . . . ? C60 C61 C62 C63 -175.5(8) . . . . ? O7 C57 C62 C61 178.0(7) . . . . ? C58 C57 C62 C61 -0.1(10) . . . . ? O7 C57 C62 C63 -6.4(11) . . . . ? C58 C57 C62 C63 175.6(6) . . . . ? C64 N15 C63 C62 -170.3(8) . . . . ? Mn4 N15 C63 C62 3.8(11) . . . . ? C61 C62 C63 N15 176.0(7) . . . . ? C57 C62 C63 N15 0.3(12) . . . . ? C63 N15 C64 C65 -160.0(9) . . . . ? Mn4 N15 C64 C65 25.2(12) . . . . ? N15 C64 C65 N16 -32.4(14) . . . . ? C66 N16 C65 C64 -159.7(9) . . . . ? Mn4 N16 C65 C64 25.6(12) . . . . ? C65 N16 C66 C67 -171.9(8) . . . . ? Mn4 N16 C66 C67 2.0(10) . . . . ? N16 C66 C67 C68 179.0(7) . . . . ? N16 C66 C67 C72 2.7(11) . . . . ? C72 C67 C68 C69 -2.1(11) . . . . ? C66 C67 C68 C69 -178.6(7) . . . . ? C67 C68 C69 C70 2.0(13) . . . . ? C68 C69 C70 C71 -1.2(13) . . . . ? C69 C70 C71 C72 0.6(12) . . . . ? Mn4 O8 C72 C71 176.1(5) . . . . ? Mn4 O8 C72 C67 -4.8(9) . . . . ? C70 C71 C72 O8 178.4(7) . . . . ? C70 C71 C72 C67 -0.7(11) . . . . ? C68 C67 C72 O8 -177.6(6) . . . . ? C66 C67 C72 O8 -1.4(10) . . . . ? C68 C67 C72 C71 1.4(10) . . . . ? C66 C67 C72 C71 177.7(6) . . . . ? _diffrn_measured_fraction_theta_max 0.986 _diffrn_reflns_theta_full 27.89 _diffrn_measured_fraction_theta_full 0.986 _refine_diff_density_max 1.581 _refine_diff_density_min -2.144 _refine_diff_density_rms 0.184