# Supplementary Material (ESI) for Dalton Transactions # This journal is © The Royal Society of Chemistry 2000 # CCDC Number: 186/1772 data_hg007 _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C31 H41 Hg2 N7 O4' _chemical_formula_weight 976.89 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' 'Hg' 'Hg' -2.3894 9.2266 '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' _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 10.941(3) _cell_length_b 11.270(3) _cell_length_c 16.785(3) _cell_angle_alpha 71.863(18) _cell_angle_beta 72.742(17) _cell_angle_gamma 68.98(2) _cell_volume 1795.7(8) _cell_formula_units_Z 2 _cell_measurement_temperature 293(2) _cell_measurement_reflns_used ? _cell_measurement_theta_min ? _cell_measurement_theta_max ? _exptl_crystal_description ? _exptl_crystal_colour Orange-yellowish _exptl_crystal_size_max 0.65 _exptl_crystal_size_mid 0.40 _exptl_crystal_size_min 0.25 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.807 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 936 _exptl_absorpt_coefficient_mu 8.582 _exptl_absorpt_correction_type Psi-scan _exptl_absorpt_correction_T_min 0.6318 _exptl_absorpt_correction_T_max 0.9974 _exptl_absorpt_process_details ? _exptl_special_details ; ? ; _diffrn_ambient_temperature 293(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 ? _diffrn_measurement_method ? _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 6523 _diffrn_reflns_av_R_equivalents 0.0198 _diffrn_reflns_av_sigmaI/netI 0.0315 _diffrn_reflns_limit_h_min -12 _diffrn_reflns_limit_h_max 12 _diffrn_reflns_limit_k_min -12 _diffrn_reflns_limit_k_max 13 _diffrn_reflns_limit_l_min 0 _diffrn_reflns_limit_l_max 19 _diffrn_reflns_theta_min 1.31 _diffrn_reflns_theta_max 24.97 _reflns_number_total 6289 _reflns_number_gt 5191 _reflns_threshold_expression >2sigma(I) _computing_data_collection ? _computing_cell_refinement ? _computing_data_reduction ? _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics ? _computing_publication_material ? _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^)+(0.0721P)^2^+13.8443P] 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 6289 _refine_ls_number_parameters 464 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0653 _refine_ls_R_factor_gt 0.0463 _refine_ls_wR_factor_ref 0.1439 _refine_ls_wR_factor_gt 0.1343 _refine_ls_goodness_of_fit_ref 1.112 _refine_ls_restrained_S_all 1.112 _refine_ls_shift/su_max 1.432 _refine_ls_shift/su_mean 0.030 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_symetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Hg1 Hg -0.01652(4) 0.72570(4) 0.76035(2) 0.04119(15) Uani 1 1 d . . . C1 C -0.3531(9) 0.7457(9) 0.7091(6) 0.037(2) Uani 1 1 d . . . C2 C -0.3490(11) 0.6944(11) 0.8041(7) 0.045(2) Uani 1 1 d . . . O3 O -0.2419(8) 0.5787(7) 0.8119(5) 0.0530(19) Uani 1 1 d . . . C4 C -0.2257(12) 0.5200(11) 0.8972(7) 0.047(3) Uani 1 1 d . . . C5 C -0.0965(12) 0.4115(11) 0.8925(7) 0.053(3) Uani 1 1 d . . . H5A H -0.0825 0.3638 0.9497 0.064 Uiso 1 1 calc R . . H5B H -0.0983 0.3511 0.8627 0.064 Uiso 1 1 calc R . . O6 O 0.0072(8) 0.4693(7) 0.8474(5) 0.058(2) Uani 1 1 d . . . C7 C 0.1375(14) 0.3774(13) 0.8420(9) 0.067(4) Uani 1 1 d . . . C8 C 0.2377(13) 0.4461(13) 0.7760(9) 0.068(3) Uani 1 1 d . . . H8A H 0.3281 0.3907 0.7796 0.082 Uiso 1 1 calc R . . H8B H 0.2258 0.4574 0.7188 0.082 Uiso 1 1 calc R . . N9 N 0.2213(9) 0.5758(9) 0.7896(6) 0.050(2) Uani 1 1 d . . . C10 C 0.2300(15) 0.5587(16) 0.8774(9) 0.082(4) Uani 1 1 d . . . H10A H 0.1589 0.5259 0.9161 0.123 Uiso 1 1 calc R . . H10B H 0.2223 0.6411 0.8867 0.123 Uiso 1 1 calc R . . H10C H 0.3146 0.4977 0.8874 0.123 Uiso 1 1 calc R . . C11 C 0.3255(13) 0.6250(15) 0.7263(10) 0.081(4) Uani 1 1 d . . . H11A H 0.3317 0.6089 0.6715 0.097 Uiso 1 1 calc R . . H11B H 0.4107 0.5779 0.7433 0.097 Uiso 1 1 calc R . . C12 C 0.2986(11) 0.7718(14) 0.7160(10) 0.072(4) Uani 1 1 d . . . H12A H 0.2835 0.7911 0.7712 0.086 Uiso 1 1 calc R . . H12B H 0.3744 0.8000 0.6783 0.086 Uiso 1 1 calc R . . O13 O 0.1835(7) 0.8360(8) 0.6804(5) 0.058(2) Uani 1 1 d . . . C14 C 0.1564(13) 0.9722(13) 0.6501(10) 0.057(3) Uani 1 1 d . . . C15 C 0.0398(12) 1.0234(12) 0.6078(8) 0.051(3) Uani 1 1 d . . . O16 O -0.0775(7) 1.0128(7) 0.6706(4) 0.0441(16) Uani 1 1 d . . . C17 C -0.1889(11) 1.0442(11) 0.6328(7) 0.046(2) Uani 1 1 d . . . C18 C -0.3159(10) 1.0537(9) 0.7033(6) 0.041(2) Uani 1 1 d . . . C19 C -0.3421(11) 1.1404(10) 0.7542(7) 0.044(2) Uani 1 1 d . . . C20 C -0.4521(11) 1.1546(10) 0.8215(7) 0.046(2) Uani 1 1 d . . . C21 C -0.5386(11) 1.0810(11) 0.8372(8) 0.054(3) Uani 1 1 d . . . C22 C -0.5115(11) 0.9952(11) 0.7848(8) 0.051(3) Uani 1 1 d . . . C23 C -0.4013(10) 0.9783(9) 0.7188(7) 0.043(2) Uani 1 1 d . . . C24 C -0.3766(10) 0.8780(10) 0.6697(7) 0.043(2) Uani 1 1 d . . . C25 C -0.3764(12) 0.9138(11) 0.5824(7) 0.055(3) Uani 1 1 d . . . H25 H -0.3897 1.0011 0.5537 0.067 Uiso 1 1 calc R . . C26 C -0.3567(12) 0.8222(12) 0.5374(7) 0.054(3) Uani 1 1 d . . . H26 H -0.3596 0.8496 0.4795 0.065 Uiso 1 1 calc R . . C27 C -0.3330(11) 0.6921(11) 0.5761(7) 0.048(2) Uani 1 1 d . . . C28 C -0.3304(10) 0.6549(10) 0.6628(7) 0.042(2) Uani 1 1 d . . . N29 N -0.3015(11) 0.5952(11) 0.5282(6) 0.061(3) Uani 1 1 d . . . C30 C -0.3335(19) 0.6460(18) 0.4436(10) 0.103(6) Uani 1 1 d . . . H30A H -0.3096 0.5752 0.4163 0.154 Uiso 1 1 calc R . . H30B H -0.2844 0.7067 0.4097 0.154 Uiso 1 1 calc R . . H30C H -0.4278 0.6895 0.4489 0.154 Uiso 1 1 calc R . . C31 C -0.3331(15) 0.4748(15) 0.5737(10) 0.086(5) Uani 1 1 d . . . H31A H -0.3072 0.4186 0.5350 0.129 Uiso 1 1 calc R . . H31B H -0.4276 0.4932 0.5969 0.129 Uiso 1 1 calc R . . H31C H -0.2854 0.4325 0.6195 0.129 Uiso 1 1 calc R . . N32 N -0.4778(10) 1.2401(9) 0.8729(7) 0.058(2) Uani 1 1 d . . . C33 C -0.3857(14) 1.3145(14) 0.8552(10) 0.075(4) Uani 1 1 d . . . H33A H -0.4151 1.3686 0.8956 0.112 Uiso 1 1 calc R . . H33B H -0.3827 1.3685 0.7981 0.112 Uiso 1 1 calc R . . H33C H -0.2980 1.2559 0.8601 0.112 Uiso 1 1 calc R . . C34 C -0.5459(15) 1.2069(15) 0.9620(9) 0.077(4) Uani 1 1 d . . . H34A H -0.5573 1.2738 0.9900 0.115 Uiso 1 1 calc R . . H34B H -0.4934 1.1249 0.9905 0.115 Uiso 1 1 calc R . . H34C H -0.6320 1.2004 0.9642 0.115 Uiso 1 1 calc R . . C35 C -0.0791(11) 0.7890(11) 0.8715(7) 0.049(3) Uani 1 1 d . . . N36 N -0.1044(13) 0.8268(13) 0.9320(8) 0.082(3) Uani 1 1 d . . . C37 C 0.0140(12) 0.6884(10) 0.6412(7) 0.048(3) Uani 1 1 d . . . N38 N 0.0334(13) 0.6739(11) 0.5756(7) 0.071(3) Uani 1 1 d . . . Hg2 Hg 0.0000 0.5000 0.5000 0.05166(19) Uani 1 2 d S . . C39 C 0.0058(15) 0.6265(11) 0.3830(8) 0.064(3) Uani 1 1 d . . . N40 N 0.0125(19) 0.6961(11) 0.3177(8) 0.111(5) Uani 1 1 d . . . Hg3 Hg 0.0000 0.0000 1.0000 0.0765(3) Uani 1 2 d S . . C41 C -0.1814(15) 0.1142(15) 1.0417(9) 0.070(4) Uani 1 1 d . . . N42 N -0.2804(15) 0.1830(15) 1.0634(9) 0.094(4) Uani 1 1 d . . . H2A H -0.438(9) 0.681(8) 0.843(6) 0.03(2) Uiso 1 1 d . . . H17A H -0.180(8) 0.978(8) 0.605(5) 0.014(19) Uiso 1 1 d . . . H17B H -0.177(10) 1.114(11) 0.591(7) 0.04(3) Uiso 1 1 d . . . H19 H -0.295(9) 1.186(9) 0.744(6) 0.02(2) Uiso 1 1 d . . . H14B H 0.132(12) 1.002(12) 0.694(8) 0.05(4) Uiso 1 1 d . . . H4A H -0.222(10) 0.573(10) 0.923(7) 0.04(3) Uiso 1 1 d . . . H21 H -0.624(11) 1.075(10) 0.879(7) 0.05(3) Uiso 1 1 d . . . H28 H -0.294(10) 0.563(10) 0.692(7) 0.05(3) Uiso 1 1 d . . . H14A H 0.215(12) 0.978(11) 0.612(8) 0.05(3) Uiso 1 1 d . . . H15A H 0.018(10) 1.120(10) 0.586(7) 0.04(3) Uiso 1 1 d . . . H7B H 0.170(10) 0.364(10) 0.904(7) 0.04(3) Uiso 1 1 d . . . H4B H -0.306(11) 0.483(11) 0.939(7) 0.06(3) Uiso 1 1 d . . . H2B H -0.330(10) 0.759(10) 0.812(6) 0.04(3) Uiso 1 1 d . . . H22 H -0.567(11) 0.940(11) 0.801(7) 0.06(3) Uiso 1 1 d . . . H15B H 0.062(11) 0.971(11) 0.579(7) 0.04(3) Uiso 1 1 d . . . H7A H 0.165(14) 0.284(15) 0.888(10) 0.09(5) 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 Hg1 0.0405(2) 0.0465(2) 0.0374(2) -0.00926(16) -0.00521(16) -0.01632(17) C1 0.032(5) 0.046(5) 0.039(5) -0.009(4) -0.007(4) -0.019(4) C2 0.047(6) 0.046(6) 0.042(6) -0.016(5) -0.009(5) -0.009(5) O3 0.066(5) 0.049(4) 0.036(4) -0.009(3) -0.015(4) -0.004(4) C4 0.061(7) 0.046(6) 0.035(6) -0.004(5) -0.008(5) -0.022(6) C5 0.071(8) 0.044(6) 0.046(6) -0.001(5) -0.021(6) -0.021(6) O6 0.053(5) 0.040(4) 0.067(5) 0.002(4) -0.013(4) -0.007(4) C7 0.064(8) 0.057(7) 0.060(8) 0.001(6) -0.014(6) -0.006(6) C8 0.063(8) 0.062(8) 0.073(9) -0.021(7) -0.019(7) -0.001(6) N9 0.040(5) 0.062(6) 0.039(5) -0.011(4) -0.008(4) -0.005(4) C10 0.083(10) 0.102(11) 0.053(8) -0.019(8) -0.022(7) -0.011(9) C11 0.041(7) 0.089(10) 0.091(11) -0.005(8) -0.006(7) -0.012(7) C12 0.036(6) 0.083(9) 0.095(11) -0.014(8) -0.012(6) -0.022(6) O13 0.039(4) 0.061(5) 0.077(6) -0.001(4) -0.016(4) -0.027(4) C14 0.046(7) 0.067(8) 0.057(8) -0.015(7) 0.006(6) -0.028(6) C15 0.048(7) 0.045(6) 0.055(7) -0.002(6) -0.004(5) -0.023(5) O16 0.042(4) 0.053(4) 0.037(4) -0.008(3) -0.003(3) -0.020(3) C17 0.048(6) 0.044(6) 0.046(6) -0.003(5) -0.006(5) -0.021(5) C18 0.043(5) 0.036(5) 0.041(5) -0.007(4) -0.010(4) -0.009(4) C19 0.044(6) 0.037(5) 0.052(6) -0.006(5) -0.011(5) -0.017(5) C20 0.046(6) 0.034(5) 0.054(6) -0.011(5) -0.013(5) -0.005(5) C21 0.044(6) 0.050(6) 0.064(7) -0.021(6) 0.000(5) -0.009(5) C22 0.044(6) 0.046(6) 0.063(7) -0.016(5) -0.005(5) -0.016(5) C23 0.038(5) 0.036(5) 0.052(6) -0.009(4) -0.010(5) -0.007(4) C24 0.037(5) 0.045(6) 0.050(6) -0.014(5) -0.007(4) -0.015(5) C25 0.067(8) 0.052(6) 0.052(7) 0.001(5) -0.023(6) -0.024(6) C26 0.065(7) 0.071(8) 0.036(6) -0.011(5) -0.015(5) -0.026(6) C27 0.044(6) 0.060(7) 0.042(6) -0.016(5) -0.004(5) -0.020(5) C28 0.034(5) 0.046(6) 0.044(6) -0.013(5) -0.002(4) -0.013(5) N29 0.074(7) 0.079(7) 0.046(5) -0.032(5) -0.001(5) -0.033(6) C30 0.130(15) 0.118(14) 0.076(11) -0.057(10) -0.042(11) -0.009(12) C31 0.087(10) 0.096(11) 0.098(11) -0.068(10) 0.028(9) -0.051(9) N32 0.062(6) 0.049(5) 0.065(6) -0.025(5) -0.004(5) -0.014(5) C33 0.083(10) 0.071(8) 0.085(10) -0.040(8) -0.009(8) -0.028(8) C34 0.077(9) 0.088(10) 0.065(9) -0.032(8) -0.003(7) -0.023(8) C35 0.044(6) 0.059(7) 0.035(6) -0.006(5) -0.003(5) -0.012(5) N36 0.088(9) 0.090(9) 0.058(7) -0.017(7) -0.005(6) -0.025(7) C37 0.065(7) 0.039(5) 0.046(6) -0.011(5) -0.019(5) -0.016(5) N38 0.106(9) 0.070(7) 0.048(6) -0.023(5) -0.015(6) -0.033(7) Hg2 0.0726(4) 0.0453(3) 0.0377(3) -0.0067(3) -0.0069(3) -0.0242(3) C39 0.111(11) 0.046(6) 0.043(7) -0.007(6) -0.014(7) -0.037(7) N40 0.213(18) 0.052(6) 0.072(8) 0.011(6) -0.051(10) -0.048(9) Hg3 0.0754(5) 0.0723(5) 0.0659(5) -0.0045(4) 0.0041(4) -0.0284(4) C41 0.060(8) 0.085(10) 0.062(8) -0.024(7) 0.003(7) -0.025(8) N42 0.093(10) 0.112(11) 0.088(10) -0.031(9) -0.013(8) -0.040(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 Hg1 C35 2.044(12) . ? Hg1 C37 2.077(11) . ? Hg1 N9 2.637(9) . ? Hg1 O13 2.703(7) . ? Hg1 O6 2.759(7) . ? Hg1 O16 3.032(7) . ? Hg1 O3 3.217(8) . ? C1 C28 1.383(14) . ? C1 C24 1.392(14) . ? C1 C2 1.527(14) . ? C2 O3 1.406(13) . ? O3 C4 1.413(13) . ? C4 C5 1.501(16) . ? C5 O6 1.413(14) . ? O6 C7 1.426(15) . ? C7 C8 1.544(19) . ? C8 N9 1.488(16) . ? N9 C11 1.450(16) . ? N9 C10 1.454(15) . ? C11 C12 1.54(2) . ? C12 O13 1.411(14) . ? O13 C14 1.406(15) . ? C14 C15 1.490(18) . ? C15 O16 1.415(13) . ? O16 C17 1.422(13) . ? C17 C18 1.529(14) . ? C18 C19 1.393(14) . ? C18 C23 1.397(14) . ? C19 C20 1.385(15) . ? C20 C21 1.390(16) . ? C20 N32 1.390(14) . ? C21 C22 1.402(16) . ? C22 C23 1.375(15) . ? C23 C24 1.504(14) . ? C24 C25 1.394(15) . ? C25 C26 1.382(16) . ? C26 C27 1.368(16) . ? C27 C28 1.390(15) . ? C27 N29 1.438(14) . ? N29 C31 1.441(18) . ? N29 C30 1.453(17) . ? N32 C33 1.441(16) . ? N32 C34 1.457(16) . ? C35 N36 1.143(15) . ? C37 N38 1.110(14) . ? Hg2 C39 2.035(12) . ? Hg2 C39 2.035(12) 2_566 ? C39 N40 1.131(16) . ? Hg3 C41 1.997(15) 2_557 ? Hg3 C41 1.997(15) . ? C41 N42 1.117(17) . ? 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 C35 Hg1 C37 169.0(4) . . ? C35 Hg1 N9 95.6(4) . . ? C37 Hg1 N9 95.3(4) . . ? C35 Hg1 O13 100.0(4) . . ? C37 Hg1 O13 83.0(4) . . ? N9 Hg1 O13 65.6(3) . . ? C35 Hg1 O6 92.5(4) . . ? C37 Hg1 O6 94.1(3) . . ? N9 Hg1 O6 62.4(3) . . ? O13 Hg1 O6 127.3(2) . . ? C35 Hg1 O16 85.7(3) . . ? C37 Hg1 O16 86.8(3) . . ? N9 Hg1 O16 124.2(3) . . ? O13 Hg1 O16 59.3(2) . . ? O6 Hg1 O16 173.3(2) . . ? C35 Hg1 O3 93.6(3) . . ? C37 Hg1 O3 83.3(3) . . ? N9 Hg1 O3 115.5(3) . . ? O13 Hg1 O3 166.3(2) . . ? O6 Hg1 O3 53.5(2) . . ? O16 Hg1 O3 120.18(18) . . ? C28 C1 C24 120.9(9) . . ? C28 C1 C2 117.2(9) . . ? C24 C1 C2 121.9(9) . . ? O3 C2 C1 107.2(8) . . ? C2 O3 C4 113.5(8) . . ? C2 O3 Hg1 94.7(6) . . ? C4 O3 Hg1 95.8(6) . . ? O3 C4 C5 106.5(9) . . ? O6 C5 C4 107.2(8) . . ? C5 O6 C7 113.3(9) . . ? C5 O6 Hg1 127.9(6) . . ? C7 O6 Hg1 118.5(7) . . ? O6 C7 C8 108.2(10) . . ? N9 C8 C7 112.8(11) . . ? C11 N9 C10 113.4(12) . . ? C11 N9 C8 106.6(10) . . ? C10 N9 C8 108.4(11) . . ? C11 N9 Hg1 110.3(7) . . ? C10 N9 Hg1 111.5(8) . . ? C8 N9 Hg1 106.3(7) . . ? N9 C11 C12 112.2(11) . . ? O13 C12 C11 106.5(11) . . ? C14 O13 C12 115.7(9) . . ? C14 O13 Hg1 121.1(7) . . ? C12 O13 Hg1 112.6(7) . . ? O13 C14 C15 109.1(10) . . ? O16 C15 C14 109.2(10) . . ? C15 O16 C17 111.7(8) . . ? C15 O16 Hg1 104.8(6) . . ? C17 O16 Hg1 107.3(6) . . ? O16 C17 C18 108.8(9) . . ? C19 C18 C23 120.5(10) . . ? C19 C18 C17 116.5(9) . . ? C23 C18 C17 123.0(9) . . ? C20 C19 C18 121.7(10) . . ? C19 C20 C21 118.5(10) . . ? C19 C20 N32 121.8(10) . . ? C21 C20 N32 119.7(10) . . ? C20 C21 C22 119.1(11) . . ? C23 C22 C21 123.0(10) . . ? C22 C23 C18 117.2(10) . . ? C22 C23 C24 119.0(9) . . ? C18 C23 C24 123.7(9) . . ? C1 C24 C25 117.1(10) . . ? C1 C24 C23 121.8(9) . . ? C25 C24 C23 121.2(10) . . ? C26 C25 C24 121.3(10) . . ? C27 C26 C25 121.5(10) . . ? C26 C27 C28 117.6(10) . . ? C26 C27 N29 121.8(10) . . ? C28 C27 N29 120.4(10) . . ? C1 C28 C27 121.5(10) . . ? C27 N29 C31 117.5(10) . . ? C27 N29 C30 114.9(11) . . ? C31 N29 C30 113.6(12) . . ? C20 N32 C33 118.4(10) . . ? C20 N32 C34 118.0(10) . . ? C33 N32 C34 116.3(11) . . ? N36 C35 Hg1 174.3(11) . . ? N38 C37 Hg1 176.2(10) . . ? C39 Hg2 C39 180.000(2) . 2_566 ? N40 C39 Hg2 178.2(16) . . ? C41 Hg3 C41 180.000(3) 2_557 . ? N42 C41 Hg3 176.7(15) . . ? loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag C28 C1 C2 O3 40.6(12) . . . . ? C24 C1 C2 O3 -138.5(9) . . . . ? C1 C2 O3 C4 179.8(9) . . . . ? C1 C2 O3 Hg1 81.4(8) . . . . ? C35 Hg1 O3 C2 69.7(6) . . . . ? C37 Hg1 O3 C2 -99.7(6) . . . . ? N9 Hg1 O3 C2 167.7(6) . . . . ? O13 Hg1 O3 C2 -101.3(10) . . . . ? O6 Hg1 O3 C2 160.1(6) . . . . ? O16 Hg1 O3 C2 -17.3(6) . . . . ? C35 Hg1 O3 C4 -44.5(7) . . . . ? C37 Hg1 O3 C4 146.1(7) . . . . ? N9 Hg1 O3 C4 53.4(6) . . . . ? O13 Hg1 O3 C4 144.4(9) . . . . ? O6 Hg1 O3 C4 45.9(6) . . . . ? O16 Hg1 O3 C4 -131.6(6) . . . . ? C2 O3 C4 C5 -171.4(9) . . . . ? Hg1 O3 C4 C5 -73.7(8) . . . . ? O3 C4 C5 O6 63.4(12) . . . . ? C4 C5 O6 C7 176.9(10) . . . . ? C4 C5 O6 Hg1 -9.0(13) . . . . ? C35 Hg1 O6 C5 72.7(9) . . . . ? C37 Hg1 O6 C5 -98.5(9) . . . . ? N9 Hg1 O6 C5 167.7(10) . . . . ? O13 Hg1 O6 C5 177.2(8) . . . . ? O16 Hg1 O6 C5 -1(2) . . . . ? O3 Hg1 O6 C5 -20.0(8) . . . . ? C35 Hg1 O6 C7 -113.5(9) . . . . ? C37 Hg1 O6 C7 75.4(9) . . . . ? N9 Hg1 O6 C7 -18.4(9) . . . . ? O13 Hg1 O6 C7 -9.0(10) . . . . ? O16 Hg1 O6 C7 173.0(16) . . . . ? O3 Hg1 O6 C7 153.9(10) . . . . ? C5 O6 C7 C8 168.0(11) . . . . ? Hg1 O6 C7 C8 -6.8(14) . . . . ? O6 C7 C8 N9 47.9(15) . . . . ? C7 C8 N9 C11 177.1(11) . . . . ? C7 C8 N9 C10 54.7(14) . . . . ? C7 C8 N9 Hg1 -65.2(11) . . . . ? C35 Hg1 N9 C11 -115.2(10) . . . . ? C37 Hg1 N9 C11 63.1(10) . . . . ? O13 Hg1 N9 C11 -16.8(9) . . . . ? O6 Hg1 N9 C11 154.9(10) . . . . ? O16 Hg1 N9 C11 -26.7(10) . . . . ? O3 Hg1 N9 C11 148.1(9) . . . . ? C35 Hg1 N9 C10 11.7(10) . . . . ? C37 Hg1 N9 C10 -170.0(9) . . . . ? O13 Hg1 N9 C10 110.1(10) . . . . ? O6 Hg1 N9 C10 -78.2(9) . . . . ? O16 Hg1 N9 C10 100.2(9) . . . . ? O3 Hg1 N9 C10 -85.0(9) . . . . ? C35 Hg1 N9 C8 129.7(8) . . . . ? C37 Hg1 N9 C8 -52.1(8) . . . . ? O13 Hg1 N9 C8 -131.9(8) . . . . ? O6 Hg1 N9 C8 39.8(7) . . . . ? O16 Hg1 N9 C8 -141.8(7) . . . . ? O3 Hg1 N9 C8 33.0(8) . . . . ? C10 N9 C11 C12 -76.4(15) . . . . ? C8 N9 C11 C12 164.4(12) . . . . ? Hg1 N9 C11 C12 49.5(14) . . . . ? N9 C11 C12 O13 -66.6(16) . . . . ? C11 C12 O13 C14 -168.1(12) . . . . ? C11 C12 O13 Hg1 46.8(13) . . . . ? C35 Hg1 O13 C14 -68.9(10) . . . . ? C37 Hg1 O13 C14 100.4(10) . . . . ? N9 Hg1 O13 C14 -160.6(10) . . . . ? O6 Hg1 O13 C14 -169.8(9) . . . . ? O16 Hg1 O13 C14 9.9(9) . . . . ? O3 Hg1 O13 C14 102.0(13) . . . . ? C35 Hg1 O13 C12 74.1(9) . . . . ? C37 Hg1 O13 C12 -116.6(9) . . . . ? N9 Hg1 O13 C12 -17.5(8) . . . . ? O6 Hg1 O13 C12 -26.7(10) . . . . ? O16 Hg1 O13 C12 153.0(9) . . . . ? O3 Hg1 O13 C12 -115.0(11) . . . . ? C12 O13 C14 C15 175.0(11) . . . . ? Hg1 O13 C14 C15 -43.0(14) . . . . ? O13 C14 C15 O16 69.5(14) . . . . ? C14 C15 O16 C17 -172.3(10) . . . . ? C14 C15 O16 Hg1 -56.5(11) . . . . ? C35 Hg1 O16 C15 129.1(7) . . . . ? C37 Hg1 O16 C15 -58.9(7) . . . . ? N9 Hg1 O16 C15 35.3(7) . . . . ? O13 Hg1 O16 C15 24.8(7) . . . . ? O6 Hg1 O16 C15 -157.0(18) . . . . ? O3 Hg1 O16 C15 -139.3(6) . . . . ? C35 Hg1 O16 C17 -112.0(7) . . . . ? C37 Hg1 O16 C17 59.9(7) . . . . ? N9 Hg1 O16 C17 154.2(6) . . . . ? O13 Hg1 O16 C17 143.7(7) . . . . ? O6 Hg1 O16 C17 -38(2) . . . . ? O3 Hg1 O16 C17 -20.4(7) . . . . ? C15 O16 C17 C18 -170.4(9) . . . . ? Hg1 O16 C17 C18 75.3(8) . . . . ? O16 C17 C18 C19 55.6(12) . . . . ? O16 C17 C18 C23 -122.8(10) . . . . ? C23 C18 C19 C20 0.3(16) . . . . ? C17 C18 C19 C20 -178.2(10) . . . . ? C18 C19 C20 C21 -0.8(16) . . . . ? C18 C19 C20 N32 179.4(10) . . . . ? C19 C20 C21 C22 0.1(17) . . . . ? N32 C20 C21 C22 179.9(11) . . . . ? C20 C21 C22 C23 1.1(18) . . . . ? C21 C22 C23 C18 -1.7(17) . . . . ? C21 C22 C23 C24 176.3(11) . . . . ? C19 C18 C23 C22 0.9(15) . . . . ? C17 C18 C23 C22 179.3(10) . . . . ? C19 C18 C23 C24 -176.9(9) . . . . ? C17 C18 C23 C24 1.4(16) . . . . ? C28 C1 C24 C25 0.1(14) . . . . ? C2 C1 C24 C25 179.1(10) . . . . ? C28 C1 C24 C23 -179.9(9) . . . . ? C2 C1 C24 C23 -0.9(14) . . . . ? C22 C23 C24 C1 -62.3(14) . . . . ? C18 C23 C24 C1 115.5(11) . . . . ? C22 C23 C24 C25 117.7(12) . . . . ? C18 C23 C24 C25 -64.5(14) . . . . ? C1 C24 C25 C26 1.5(16) . . . . ? C23 C24 C25 C26 -178.5(10) . . . . ? C24 C25 C26 C27 -1.8(18) . . . . ? C25 C26 C27 C28 0.5(17) . . . . ? C25 C26 C27 N29 -174.8(11) . . . . ? C24 C1 C28 C27 -1.4(15) . . . . ? C2 C1 C28 C27 179.5(9) . . . . ? C26 C27 C28 C1 1.1(15) . . . . ? N29 C27 C28 C1 176.4(9) . . . . ? C26 C27 N29 C31 -154.4(13) . . . . ? C28 C27 N29 C31 30.5(16) . . . . ? C26 C27 N29 C30 -16.7(17) . . . . ? C28 C27 N29 C30 168.2(12) . . . . ? C19 C20 N32 C33 -0.5(17) . . . . ? C21 C20 N32 C33 179.6(12) . . . . ? C19 C20 N32 C34 -149.6(11) . . . . ? C21 C20 N32 C34 30.6(16) . . . . ? C37 Hg1 C35 N36 -121(11) . . . . ? N9 Hg1 C35 N36 50(11) . . . . ? O13 Hg1 C35 N36 -16(11) . . . . ? O6 Hg1 C35 N36 112(11) . . . . ? O16 Hg1 C35 N36 -74(11) . . . . ? O3 Hg1 C35 N36 166(11) . . . . ? C35 Hg1 C37 N38 85(18) . . . . ? N9 Hg1 C37 N38 -86(17) . . . . ? O13 Hg1 C37 N38 -22(17) . . . . ? O6 Hg1 C37 N38 -149(17) . . . . ? O16 Hg1 C37 N38 38(17) . . . . ? O3 Hg1 C37 N38 159(17) . . . . ? C39 Hg2 C39 N40 105(100) 2_566 . . . ? C41 Hg3 C41 N42 84(100) 2_557 . . . ? _diffrn_measured_fraction_theta_max 0.999 _diffrn_reflns_theta_full 24.97 _diffrn_measured_fraction_theta_full 0.999 _refine_diff_density_max 4.920 _refine_diff_density_min -2.774 _refine_diff_density_rms 0.227