data_HgCN _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C46 H54 Au2 Hg2 N8 O2' _chemical_formula_weight 1546.09 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' 'Hg' 'Hg' -2.3894 9.2266 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting Monoclinic _symmetry_space_group_name_H-M P2(1)/c loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y-1/2, z-1/2' _cell_length_a 18.936(4) _cell_length_b 14.500(3) _cell_length_c 19.897(4) _cell_angle_alpha 90.00 _cell_angle_beta 118.12(3) _cell_angle_gamma 90.00 _cell_volume 4818.3(17) _cell_formula_units_Z 4 _cell_measurement_temperature 110(2) _cell_measurement_reflns_used ? _cell_measurement_theta_min 1.77 _cell_measurement_theta_max 25.0 _exptl_crystal_description blocks _exptl_crystal_colour colorless _exptl_crystal_size_max 0.35 _exptl_crystal_size_mid 0.25 _exptl_crystal_size_min 0.15 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 2.132 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 2848.32 _exptl_absorpt_coefficient_mu 12.469 _exptl_absorpt_correction_type none _exptl_absorpt_correction_T_min ? _exptl_absorpt_correction_T_max ? _exptl_absorpt_process_details ? _exptl_special_details ; ? ; _diffrn_ambient_temperature 110(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 P4' _diffrn_measurement_method '\w scans' _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% 0 _diffrn_reflns_number 55719 _diffrn_reflns_av_R_equivalents 0.1102 _diffrn_reflns_av_sigmaI/netI 0.0919 _diffrn_reflns_limit_h_min -23 _diffrn_reflns_limit_h_max 24 _diffrn_reflns_limit_k_min -18 _diffrn_reflns_limit_k_max 18 _diffrn_reflns_limit_l_min -25 _diffrn_reflns_limit_l_max 25 _diffrn_reflns_theta_min 1.22 _diffrn_reflns_theta_max 27.51 _reflns_number_total 11004 _reflns_number_gt 7803 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Bruker XSCANS' _computing_cell_refinement 'Bruker XSCANS' _computing_data_reduction 'Bruker SHELXTL' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'Bruker SHELXTL' _computing_publication_material 'Bruker SHELXTL' _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0152P)^2^+30.2518P] 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 11004 _refine_ls_number_parameters 549 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.1130 _refine_ls_R_factor_gt 0.0708 _refine_ls_wR_factor_ref 0.0975 _refine_ls_wR_factor_gt 0.0883 _refine_ls_goodness_of_fit_ref 1.139 _refine_ls_restrained_S_all 1.139 _refine_ls_shift/su_max 0.001 _refine_ls_shift/su_mean 0.000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Au1 Au 0.32004(2) 0.70264(3) 0.28018(2) 0.01524(10) Uani 1 1 d . . . Au2 Au 0.19474(2) 0.84102(3) 0.23858(2) 0.01512(10) Uani 1 1 d . . . Hg1 Hg 0.05933(3) 0.51008(3) 0.26801(3) 0.02341(12) Uani 1 1 d . . . Hg2 Hg 0.43540(3) 1.03554(3) 0.22277(3) 0.02464(12) Uani 1 1 d . . . N2 N 0.1685(5) 0.7950(6) 0.1274(5) 0.017(2) Uani 1 1 d . . . N3 N 0.3482(5) 0.7441(6) 0.3911(5) 0.015(2) Uani 1 1 d . . . N1 N 0.2858(5) 0.7092(6) 0.1639(5) 0.019(2) Uani 1 1 d . . . N4 N 0.2340(5) 0.8360(6) 0.3576(5) 0.016(2) Uani 1 1 d . . . C38 C 0.5221(7) 1.0767(8) 0.2003(6) 0.021(3) Uani 1 1 d . . . N7 N 0.2926(6) 0.9619(8) 0.2461(6) 0.035(3) Uani 1 1 d . . . C3 C 0.3212(6) 0.5709(8) 0.1141(6) 0.021(3) Uani 1 1 d . . . C10 C 0.0948(6) 0.8261(9) 0.0607(6) 0.025(3) Uani 1 1 d . . . C37 C 0.3460(7) 0.9898(8) 0.2403(6) 0.025(3) Uani 1 1 d . . . C19 C 0.4225(6) 0.7117(7) 0.4518(5) 0.015(2) Uani 1 1 d . . . C1 C 0.2178(6) 0.7466(7) 0.1138(6) 0.013(2) Uani 1 1 d . . . H1 H 0.2037 0.7372 0.0627 0.016 Uiso 1 1 calc R . . C2 C 0.3347(6) 0.6635(8) 0.1354(5) 0.016(2) Uani 1 1 d . . . C27 C 0.1859(6) 0.8835(8) 0.3869(6) 0.020(3) Uani 1 1 d . . . C32 C 0.1251(6) 0.8295(8) 0.3910(6) 0.017(2) Uani 1 1 d . . . C18 C 0.2997(6) 0.7959(7) 0.4069(6) 0.016(2) Uani 1 1 d . . . H18 H 0.3141 0.8042 0.4581 0.019 Uiso 1 1 calc R . . C28 C 0.1965(7) 0.9763(8) 0.4044(6) 0.024(3) Uani 1 1 d . . . C7 C 0.3982(6) 0.7138(8) 0.1357(6) 0.021(3) Uani 1 1 d . . . C24 C 0.4921(6) 0.7607(8) 0.4669(6) 0.022(3) Uani 1 1 d . . . C20 C 0.4243(6) 0.6305(8) 0.4900(6) 0.021(3) Uani 1 1 d . . . C11 C 0.0979(7) 0.9007(9) 0.0184(6) 0.028(3) Uani 1 1 d . . . C26 C 0.4892(7) 0.8473(8) 0.4249(7) 0.028(3) Uani 1 1 d . . . H26A H 0.5422 0.8724 0.4448 0.043 Uiso 1 1 calc R . . H26B H 0.4550 0.8913 0.4314 0.043 Uiso 1 1 calc R . . H26C H 0.4686 0.8338 0.3717 0.043 Uiso 1 1 calc R . . C8 C 0.2566(7) 0.5165(8) 0.1205(7) 0.032(3) Uani 1 1 d . . . H8A H 0.2706 0.5091 0.1733 0.049 Uiso 1 1 calc R . . H8B H 0.2515 0.4569 0.0976 0.049 Uiso 1 1 calc R . . H8C H 0.2066 0.5488 0.0947 0.049 Uiso 1 1 calc R . . C15 C 0.0242(7) 0.7805(9) 0.0456(7) 0.031(3) Uani 1 1 d . . . C9 C 0.4127(7) 0.8119(7) 0.1631(7) 0.027(3) Uani 1 1 d . . . H9A H 0.3658 0.8481 0.1329 0.040 Uiso 1 1 calc R . . H9B H 0.4573 0.8364 0.1585 0.040 Uiso 1 1 calc R . . H9C H 0.4243 0.8140 0.2156 0.040 Uiso 1 1 calc R . . C34 C 0.1124(7) 0.7304(8) 0.3688(7) 0.030(3) Uani 1 1 d . . . H34A H 0.0702 0.7060 0.3774 0.045 Uiso 1 1 calc R . . H34B H 0.1609 0.6967 0.3988 0.045 Uiso 1 1 calc R . . H34C H 0.0980 0.7246 0.3158 0.045 Uiso 1 1 calc R . . C33 C 0.2580(7) 1.0321(9) 0.3948(7) 0.033(3) Uani 1 1 d . . . H33A H 0.3090 1.0018 0.4203 0.050 Uiso 1 1 calc R . . H33B H 0.2619 1.0923 0.4163 0.050 Uiso 1 1 calc R . . H33C H 0.2424 1.0378 0.3415 0.050 Uiso 1 1 calc R . . C22 C 0.5676(6) 0.6463(9) 0.5612(6) 0.029(3) Uani 1 1 d . . . H22 H 0.6168 0.6243 0.5981 0.035 Uiso 1 1 calc R . . C23 C 0.5646(6) 0.7253(9) 0.5231(6) 0.028(3) Uani 1 1 d . . . H23 H 0.6119 0.7565 0.5347 0.034 Uiso 1 1 calc R . . C16 C 0.1722(7) 0.9525(9) 0.0380(7) 0.038(3) Uani 1 1 d . . . H16A H 0.2084 0.9144 0.0292 0.057 Uiso 1 1 calc R . . H16B H 0.1966 0.9700 0.0908 0.057 Uiso 1 1 calc R . . H16C H 0.1597 1.0068 0.0069 0.057 Uiso 1 1 calc R . . C17 C 0.0256(7) 0.7016(11) 0.0930(8) 0.050(4) Uani 1 1 d . . . H17A H -0.0278 0.6786 0.0751 0.076 Uiso 1 1 calc R . . H17B H 0.0468 0.7210 0.1450 0.076 Uiso 1 1 calc R . . H17C H 0.0588 0.6536 0.0896 0.076 Uiso 1 1 calc R . . C25 C 0.3484(7) 0.5782(8) 0.4714(7) 0.032(3) Uani 1 1 d . . . H25A H 0.3127 0.6170 0.4805 0.049 Uiso 1 1 calc R . . H25B H 0.3611 0.5244 0.5031 0.049 Uiso 1 1 calc R . . H25C H 0.3232 0.5600 0.4188 0.049 Uiso 1 1 calc R . . C5 C 0.4331(7) 0.5764(8) 0.0875(6) 0.023(3) Uani 1 1 d . . . H5 H 0.4662 0.5469 0.0716 0.028 Uiso 1 1 calc R . . C6 C 0.4468(6) 0.6678(8) 0.1104(6) 0.022(3) Uani 1 1 d . . . H6 H 0.4888 0.6994 0.1090 0.026 Uiso 1 1 calc R . . C31 C 0.0763(7) 0.8729(9) 0.4156(6) 0.027(3) Uani 1 1 d . . . H31 H 0.0373 0.8394 0.4207 0.033 Uiso 1 1 calc R . . C4 C 0.3699(7) 0.5290(8) 0.0885(6) 0.026(3) Uani 1 1 d . . . H4 H 0.3601 0.4682 0.0716 0.031 Uiso 1 1 calc R . . C29 C 0.1452(7) 1.0173(9) 0.4285(6) 0.031(3) Uani 1 1 d . . . H29 H 0.1512 1.0793 0.4419 0.037 Uiso 1 1 calc R . . C21 C 0.4987(6) 0.5985(8) 0.5457(6) 0.025(3) Uani 1 1 d . . . H21 H 0.5017 0.5448 0.5724 0.030 Uiso 1 1 calc R . . C30 C 0.0855(7) 0.9658(10) 0.4326(7) 0.033(3) Uani 1 1 d . . . H30 H 0.0508 0.9946 0.4471 0.039 Uiso 1 1 calc R . . C12 C 0.0260(8) 0.9254(10) -0.0430(7) 0.041(4) Uani 1 1 d . . . H12 H 0.0254 0.9753 -0.0726 0.049 Uiso 1 1 calc R . . C13 C -0.0445(8) 0.8799(11) -0.0625(7) 0.051(5) Uani 1 1 d . . . H13 H -0.0913 0.8979 -0.1051 0.061 Uiso 1 1 calc R . . C14 C -0.0448(7) 0.8072(11) -0.0180(8) 0.043(4) Uani 1 1 d . . . H14 H -0.0923 0.7757 -0.0312 0.052 Uiso 1 1 calc R . . N8 N 0.5729(6) 1.0995(7) 0.1884(5) 0.026(2) Uani 1 1 d . . . N5 N 0.2110(6) 0.5910(7) 0.2648(5) 0.030(3) Uani 1 1 d . . . C36 C -0.0327(7) 0.4621(8) 0.2795(6) 0.022(3) Uani 1 1 d . . . C35 C 0.1541(7) 0.5594(8) 0.2638(6) 0.026(3) Uani 1 1 d . . . N6 N -0.0833(5) 0.4339(7) 0.2884(5) 0.026(2) Uani 1 1 d . . . O1 O 0.3340(5) 0.2984(7) 0.0942(5) 0.051(3) Uani 1 1 d . . . O2 O 0.1532(5) 0.2494(7) 0.3852(5) 0.047(3) Uani 1 1 d . . . C39 C 0.2791(8) 0.2279(10) 0.0885(7) 0.043(4) Uani 1 1 d . . . H39A H 0.3008 0.1675 0.0881 0.052 Uiso 1 1 calc R . . H39B H 0.2288 0.2352 0.0421 0.052 Uiso 1 1 calc R . . C43 C 0.2042(8) 0.3177(11) 0.3821(7) 0.047(4) Uani 1 1 d . . . H43A H 0.2563 0.3147 0.4269 0.057 Uiso 1 1 calc R . . H43B H 0.1817 0.3785 0.3796 0.057 Uiso 1 1 calc R . . C42 C 0.3920(7) 0.2976(10) 0.1733(7) 0.042(4) Uani 1 1 d . . . H42A H 0.4185 0.3570 0.1883 0.051 Uiso 1 1 calc R . . H42B H 0.4322 0.2506 0.1830 0.051 Uiso 1 1 calc R . . C41 C 0.3472(7) 0.2769(10) 0.2180(7) 0.042(4) Uani 1 1 d . . . H41A H 0.3398 0.3323 0.2412 0.050 Uiso 1 1 calc R . . H41B H 0.3754 0.2314 0.2575 0.050 Uiso 1 1 calc R . . C40 C 0.2671(8) 0.2392(11) 0.1573(8) 0.047(4) Uani 1 1 d . . . H40A H 0.2549 0.1805 0.1728 0.057 Uiso 1 1 calc R . . H40B H 0.2240 0.2822 0.1473 0.057 Uiso 1 1 calc R . . C44 C 0.2115(8) 0.2986(11) 0.3107(8) 0.053(4) Uani 1 1 d . . . H44A H 0.2553 0.2565 0.3210 0.063 Uiso 1 1 calc R . . H44B H 0.2197 0.3551 0.2892 0.063 Uiso 1 1 calc R . . C46 C 0.0932(9) 0.2339(11) 0.3079(8) 0.050(4) Uani 1 1 d . . . H46A H 0.0475 0.2739 0.2951 0.060 Uiso 1 1 calc R . . H46B H 0.0750 0.1704 0.3013 0.060 Uiso 1 1 calc R . . C45 C 0.1302(9) 0.2546(13) 0.2574(10) 0.072(5) Uani 1 1 d . . . H45A H 0.0971 0.2969 0.2170 0.086 Uiso 1 1 calc R . . H45B H 0.1374 0.1985 0.2347 0.086 Uiso 1 1 calc R . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Au1 0.0116(2) 0.0212(2) 0.0149(2) 0.00359(18) 0.00783(17) 0.00578(17) Au2 0.0114(2) 0.0215(2) 0.0138(2) 0.00370(18) 0.00703(16) 0.00570(17) Hg1 0.0187(2) 0.0266(3) 0.0279(3) -0.0020(2) 0.01336(19) -0.00695(19) Hg2 0.0241(2) 0.0249(3) 0.0300(3) -0.0042(2) 0.0170(2) -0.0088(2) N2 0.011(4) 0.029(6) 0.015(5) -0.004(4) 0.010(4) -0.002(4) N3 0.015(4) 0.012(5) 0.014(5) 0.006(4) 0.005(4) 0.004(4) N1 0.015(4) 0.029(6) 0.012(5) -0.003(4) 0.006(4) 0.008(4) N4 0.017(4) 0.016(5) 0.019(5) 0.005(4) 0.013(4) 0.010(4) C38 0.022(6) 0.021(6) 0.016(6) -0.015(5) 0.006(5) -0.016(5) N7 0.031(6) 0.045(7) 0.034(6) -0.002(5) 0.020(5) -0.010(5) C3 0.012(5) 0.024(7) 0.026(6) 0.009(5) 0.008(5) 0.005(5) C10 0.017(6) 0.039(8) 0.013(6) -0.013(5) 0.003(5) 0.006(5) C37 0.029(7) 0.021(7) 0.024(7) -0.002(5) 0.013(6) -0.004(5) C19 0.015(5) 0.017(6) 0.009(5) -0.001(4) 0.003(4) 0.000(4) C1 0.014(5) 0.022(6) 0.007(5) -0.004(4) 0.008(4) -0.004(4) C2 0.018(5) 0.019(6) 0.012(5) 0.003(5) 0.008(4) 0.006(5) C27 0.019(6) 0.029(7) 0.009(5) 0.002(5) 0.004(5) 0.008(5) C32 0.012(5) 0.021(6) 0.018(6) 0.004(5) 0.007(4) -0.001(4) C18 0.023(6) 0.013(6) 0.016(6) -0.002(5) 0.013(5) 0.001(5) C28 0.023(6) 0.018(7) 0.026(7) -0.002(5) 0.006(5) 0.011(5) C7 0.018(6) 0.029(7) 0.014(6) 0.009(5) 0.005(5) 0.010(5) C24 0.021(6) 0.018(6) 0.022(6) 0.000(5) 0.007(5) 0.003(5) C20 0.022(6) 0.022(6) 0.021(6) 0.002(5) 0.011(5) 0.006(5) C11 0.029(7) 0.041(8) 0.010(6) 0.008(5) 0.004(5) 0.016(6) C26 0.025(6) 0.029(7) 0.036(7) 0.008(6) 0.018(6) -0.008(5) C8 0.046(8) 0.022(7) 0.042(8) -0.014(6) 0.030(7) 0.002(6) C15 0.019(6) 0.045(9) 0.028(7) -0.013(6) 0.010(6) 0.002(6) C9 0.032(7) 0.017(6) 0.037(7) -0.004(5) 0.021(6) -0.006(5) C34 0.025(6) 0.035(8) 0.037(8) 0.004(6) 0.021(6) -0.005(5) C33 0.030(7) 0.034(8) 0.039(8) -0.002(6) 0.019(6) -0.004(6) C22 0.010(5) 0.040(8) 0.026(7) -0.002(6) -0.001(5) 0.016(5) C23 0.011(6) 0.044(9) 0.026(7) -0.009(6) 0.006(5) 0.004(5) C16 0.037(8) 0.048(9) 0.037(8) 0.026(7) 0.024(7) 0.015(7) C17 0.011(6) 0.071(12) 0.064(10) -0.005(9) 0.013(7) -0.010(7) C25 0.033(7) 0.024(7) 0.035(8) 0.007(6) 0.012(6) -0.007(6) C5 0.029(7) 0.030(7) 0.022(6) 0.003(5) 0.022(5) 0.015(5) C6 0.025(6) 0.026(7) 0.014(6) 0.010(5) 0.009(5) 0.010(5) C31 0.024(6) 0.032(8) 0.030(7) -0.006(6) 0.016(5) 0.007(5) C4 0.032(7) 0.025(7) 0.023(7) 0.005(5) 0.014(6) 0.001(5) C29 0.039(8) 0.031(8) 0.018(6) -0.002(5) 0.010(6) 0.014(6) C21 0.027(6) 0.025(7) 0.015(6) 0.007(5) 0.003(5) 0.018(5) C30 0.023(7) 0.055(10) 0.031(7) 0.007(6) 0.023(6) 0.017(6) C12 0.039(8) 0.057(10) 0.018(7) 0.003(6) 0.006(6) 0.032(7) C13 0.037(8) 0.076(12) 0.015(7) -0.014(7) -0.008(6) 0.044(8) C14 0.017(6) 0.060(10) 0.039(8) -0.032(8) 0.002(6) 0.010(6) N8 0.024(5) 0.034(6) 0.014(5) -0.011(4) 0.003(4) -0.019(5) N5 0.030(6) 0.031(6) 0.034(6) -0.010(5) 0.018(5) -0.018(5) C36 0.023(6) 0.030(7) 0.016(6) -0.016(5) 0.012(5) -0.017(5) C35 0.025(6) 0.020(7) 0.028(7) -0.017(5) 0.009(5) -0.013(5) N6 0.015(5) 0.046(7) 0.016(5) -0.007(5) 0.005(4) -0.012(5) O1 0.039(6) 0.073(8) 0.046(6) -0.006(5) 0.022(5) -0.005(5) O2 0.044(6) 0.055(7) 0.045(6) 0.002(5) 0.023(5) -0.005(5) C39 0.039(8) 0.058(10) 0.029(8) -0.017(7) 0.014(6) -0.013(7) C43 0.047(9) 0.073(12) 0.020(7) -0.006(7) 0.014(6) -0.021(8) C42 0.028(7) 0.049(9) 0.041(8) 0.000(7) 0.009(6) 0.000(7) C41 0.038(8) 0.042(9) 0.040(8) 0.005(7) 0.014(7) 0.003(6) C40 0.038(8) 0.064(11) 0.047(9) -0.013(8) 0.025(7) -0.015(7) C44 0.031(8) 0.075(12) 0.043(9) 0.009(8) 0.010(7) -0.005(8) C46 0.046(9) 0.060(11) 0.039(9) 0.000(8) 0.015(8) -0.009(8) C45 0.033(9) 0.094(15) 0.072(12) -0.017(11) 0.011(9) -0.022(9) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Au1 N1 2.090(8) . ? Au1 N3 2.100(8) . ? Au1 N8 2.354(9) 2_645 ? Au1 N5 2.526(9) . ? Au1 Au2 2.9137(8) . ? Au2 N4 2.122(8) . ? Au2 N2 2.134(8) . ? Au2 N6 2.342(9) 2 ? Au2 N7 2.503(11) . ? Hg1 C35 1.970(12) . ? Hg1 C36 1.987(11) . ? Hg2 C38 1.985(12) . ? Hg2 C37 1.996(12) . ? N2 C1 1.294(12) . ? N2 C10 1.472(13) . ? N3 C18 1.334(12) . ? N3 C19 1.435(12) . ? N1 C1 1.317(12) . ? N1 C2 1.453(13) . ? N4 C18 1.303(12) . ? N4 C27 1.465(13) . ? C38 N8 1.144(13) . ? N7 C37 1.144(14) . ? C3 C4 1.387(16) . ? C3 C2 1.396(15) . ? C3 C8 1.511(15) . ? C10 C11 1.390(17) . ? C10 C15 1.391(16) . ? C19 C20 1.392(14) . ? C19 C24 1.399(14) . ? C2 C7 1.404(15) . ? C27 C28 1.381(15) . ? C27 C32 1.426(15) . ? C32 C31 1.383(15) . ? C32 C34 1.489(15) . ? C28 C29 1.404(16) . ? C28 C33 1.502(16) . ? C7 C6 1.408(15) . ? C7 C9 1.503(15) . ? C24 C23 1.398(14) . ? C24 C26 1.495(15) . ? C20 C21 1.398(14) . ? C20 C25 1.509(15) . ? C11 C12 1.380(14) . ? C11 C16 1.476(17) . ? C15 C14 1.380(16) . ? C15 C17 1.474(18) . ? C22 C23 1.359(16) . ? C22 C21 1.377(16) . ? C5 C6 1.386(15) . ? C5 C4 1.387(15) . ? C31 C30 1.380(17) . ? C29 C30 1.388(17) . ? C12 C13 1.37(2) . ? C13 C14 1.38(2) . ? N8 Au1 2.354(9) 2_655 ? N5 C35 1.162(14) . ? C36 N6 1.130(13) . ? N6 Au2 2.342(9) 2_545 ? O1 C39 1.424(15) . ? O1 C42 1.434(14) . ? O2 C43 1.404(15) . ? O2 C46 1.435(15) . ? C39 C40 1.498(17) . ? C43 C44 1.517(18) . ? C42 C41 1.520(17) . ? C41 C40 1.527(16) . ? C44 C45 1.537(18) . ? C46 C45 1.50(2) . ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag N1 Au1 N3 160.6(3) . . ? N1 Au1 N8 95.9(3) . 2_645 ? N3 Au1 N8 98.2(3) . 2_645 ? N1 Au1 N5 94.9(3) . . ? N3 Au1 N5 95.7(3) . . ? N8 Au1 N5 100.2(3) 2_645 . ? N1 Au1 Au2 82.4(2) . . ? N3 Au1 Au2 82.6(2) . . ? N8 Au1 Au2 175.5(3) 2_645 . ? N5 Au1 Au2 84.1(2) . . ? N4 Au2 N2 159.1(3) . . ? N4 Au2 N6 94.6(3) . 2 ? N2 Au2 N6 101.4(3) . 2 ? N4 Au2 N7 95.6(3) . . ? N2 Au2 N7 94.8(3) . . ? N6 Au2 N7 99.9(4) 2 . ? N4 Au2 Au1 81.3(2) . . ? N2 Au2 Au1 80.8(2) . . ? N6 Au2 Au1 170.4(2) 2 . ? N7 Au2 Au1 89.1(2) . . ? C35 Hg1 C36 176.3(4) . . ? C38 Hg2 C37 176.9(4) . . ? C1 N2 C10 116.7(8) . . ? C1 N2 Au2 123.2(7) . . ? C10 N2 Au2 119.8(6) . . ? C18 N3 C19 119.8(8) . . ? C18 N3 Au1 123.2(7) . . ? C19 N3 Au1 117.0(6) . . ? C1 N1 C2 117.8(8) . . ? C1 N1 Au1 122.7(7) . . ? C2 N1 Au1 119.2(6) . . ? C18 N4 C27 117.5(8) . . ? C18 N4 Au2 124.4(7) . . ? C27 N4 Au2 118.1(6) . . ? N8 C38 Hg2 178.9(11) . . ? C37 N7 Au2 155.0(10) . . ? C4 C3 C2 118.3(10) . . ? C4 C3 C8 120.5(11) . . ? C2 C3 C8 121.1(10) . . ? C11 C10 C15 123.4(11) . . ? C11 C10 N2 119.4(10) . . ? C15 C10 N2 117.2(11) . . ? N7 C37 Hg2 176.1(11) . . ? C20 C19 C24 122.3(9) . . ? C20 C19 N3 119.9(9) . . ? C24 C19 N3 117.7(9) . . ? N2 C1 N1 127.5(9) . . ? C3 C2 C7 122.3(10) . . ? C3 C2 N1 119.9(10) . . ? C7 C2 N1 117.7(10) . . ? C28 C27 C32 123.1(10) . . ? C28 C27 N4 120.9(10) . . ? C32 C27 N4 115.9(10) . . ? C31 C32 C27 117.5(11) . . ? C31 C32 C34 120.2(10) . . ? C27 C32 C34 122.2(10) . . ? N4 C18 N3 126.3(10) . . ? C27 C28 C29 117.1(11) . . ? C27 C28 C33 121.5(11) . . ? C29 C28 C33 121.3(11) . . ? C2 C7 C6 117.2(11) . . ? C2 C7 C9 120.2(10) . . ? C6 C7 C9 122.7(10) . . ? C23 C24 C19 117.1(10) . . ? C23 C24 C26 121.2(10) . . ? C19 C24 C26 121.7(9) . . ? C19 C20 C21 118.0(10) . . ? C19 C20 C25 121.0(9) . . ? C21 C20 C25 121.0(11) . . ? C12 C11 C10 115.6(12) . . ? C12 C11 C16 121.5(12) . . ? C10 C11 C16 122.9(10) . . ? C14 C15 C10 117.5(13) . . ? C14 C15 C17 121.9(12) . . ? C10 C15 C17 120.3(11) . . ? C23 C22 C21 120.9(10) . . ? C22 C23 C24 121.4(11) . . ? C6 C5 C4 119.9(11) . . ? C5 C6 C7 121.2(11) . . ? C30 C31 C32 120.2(12) . . ? C5 C4 C3 121.0(11) . . ? C30 C29 C28 120.5(12) . . ? C22 C21 C20 120.3(11) . . ? C31 C30 C29 121.4(11) . . ? C13 C12 C11 123.3(14) . . ? C12 C13 C14 119.0(12) . . ? C13 C14 C15 121.0(13) . . ? C38 N8 Au1 146.4(9) . 2_655 ? C35 N5 Au1 162.4(10) . . ? N6 C36 Hg1 177.8(11) . . ? N5 C35 Hg1 176.3(10) . . ? C36 N6 Au2 155.7(9) . 2_545 ? C39 O1 C42 103.5(10) . . ? C43 O2 C46 106.1(10) . . ? O1 C39 C40 105.6(10) . . ? O2 C43 C44 106.3(11) . . ? O1 C42 C41 107.2(10) . . ? C42 C41 C40 103.1(10) . . ? C39 C40 C41 103.9(11) . . ? C43 C44 C45 102.6(12) . . ? O2 C46 C45 107.5(11) . . ? C46 C45 C44 104.7(13) . . ? _diffrn_measured_fraction_theta_max 0.995 _diffrn_reflns_theta_full 27.51 _diffrn_measured_fraction_theta_full 0.995 _refine_diff_density_max 3.342 _refine_diff_density_min -1.803 _refine_diff_density_rms 0.271