# Supplementary Material (ESI) for Chemical Communications # This journal is (c) The Royal Society of Chemistry 2008 data_ic12702 _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C32 H40 Cl2 Hg2 N4 O14' _chemical_formula_weight 1176.76 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' 'Cl' 'Cl' 0.1484 0.1585 '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 Triclinic _symmetry_space_group_name_H-M P-1 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 9.3342(5) _cell_length_b 12.9306(7) _cell_length_c 16.7759(10) _cell_angle_alpha 75.396(1) _cell_angle_beta 85.285(1) _cell_angle_gamma 69.475(1) _cell_volume 1834.95(18) _cell_formula_units_Z 2 _cell_measurement_temperature 150(2) _cell_measurement_reflns_used 7043 _cell_measurement_theta_min 2.33 _cell_measurement_theta_max 26.98 _exptl_crystal_description plate _exptl_crystal_colour colorless _exptl_crystal_size_max 0.38 _exptl_crystal_size_mid 0.25 _exptl_crystal_size_min 0.08 _exptl_crystal_density_meas not_measured _exptl_crystal_density_diffrn 2.130 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1132 _exptl_absorpt_coefficient_mu 8.576 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.1390 _exptl_absorpt_correction_T_max 0.5470 _exptl_absorpt_process_details ? _exptl_special_details ; ? ; _diffrn_ambient_temperature 150(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 SMART APEXCCD area detector' _diffrn_measurement_method 'omega scans' _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 24198 _diffrn_reflns_av_R_equivalents 0.0473 _diffrn_reflns_av_sigmaI/netI 0.0553 _diffrn_reflns_limit_h_min -12 _diffrn_reflns_limit_h_max 12 _diffrn_reflns_limit_k_min -16 _diffrn_reflns_limit_k_max 16 _diffrn_reflns_limit_l_min -21 _diffrn_reflns_limit_l_max 21 _diffrn_reflns_theta_min 1.25 _diffrn_reflns_theta_max 27.50 _reflns_number_total 8386 _reflns_number_gt 7162 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Bruker SMART' _computing_cell_refinement 'Bruker SAINT' _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^)+(0.0215P)^2^+5.3852P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment constr _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 8386 _refine_ls_number_parameters 485 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0427 _refine_ls_R_factor_gt 0.0345 _refine_ls_wR_factor_ref 0.0816 _refine_ls_wR_factor_gt 0.0775 _refine_ls_goodness_of_fit_ref 1.019 _refine_ls_restrained_S_all 1.019 _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 Hg1 Hg 0.01384(2) 0.758106(17) 0.826675(12) 0.02273(6) Uani 1 1 d . . . Hg2 Hg 0.06530(2) 0.709908(17) 0.688179(12) 0.02312(6) Uani 1 1 d . . . O1 O 0.1675(4) 0.5441(3) 0.9078(3) 0.0318(9) Uani 1 1 d . . . O2 O 0.2852(5) 0.5032(3) 0.7508(3) 0.0339(9) Uani 1 1 d . . . O3 O 0.1119(4) 0.8879(3) 0.5869(2) 0.0245(8) Uani 1 1 d . . . O4 O 0.2171(4) 0.8824(3) 0.7427(2) 0.0251(8) Uani 1 1 d . . . O5 O 0.2291(5) 0.8519(4) 1.0994(3) 0.0382(10) Uani 1 1 d . . . H5 H 0.2336 0.8641 1.1431 0.057 Uiso 1 1 d R . . O6 O 0.2006(5) 0.5356(4) 0.3954(3) 0.0384(10) Uani 1 1 d . . . H6 H 0.1988 0.5063 0.3591 0.058 Uiso 1 1 d R . . N1 N 0.2196(5) 0.7450(3) 0.9124(3) 0.0192(9) Uani 1 1 d . . . N2 N 0.2369(5) 0.6482(4) 0.5854(3) 0.0234(9) Uani 1 1 d . . . N3 N -0.1396(5) 0.8340(4) 0.9282(3) 0.0243(10) Uani 1 1 d . . . N4 N -0.1145(5) 0.7324(4) 0.5852(3) 0.0241(10) Uani 1 1 d . . . C1 C 0.2606(6) 0.6414(4) 0.9809(3) 0.0236(11) Uani 1 1 d . . . H1A H 0.1742 0.6470 1.0199 0.028 Uiso 1 1 calc R . . H1B H 0.3503 0.6372 1.0109 0.028 Uiso 1 1 calc R . . C2 C 0.2976(6) 0.5335(5) 0.9510(3) 0.0274(12) Uani 1 1 d . . . H2A H 0.3875 0.5242 0.9142 0.033 Uiso 1 1 calc R . . H2B H 0.3210 0.4663 0.9983 0.033 Uiso 1 1 calc R . . C3 C 0.1755(8) 0.4464(5) 0.8815(4) 0.0367(14) Uani 1 1 d . . . H3A H 0.0761 0.4608 0.8562 0.044 Uiso 1 1 calc R . . H3B H 0.1906 0.3821 0.9305 0.044 Uiso 1 1 calc R . . C4 C 0.3010(8) 0.4111(5) 0.8204(4) 0.0394(15) Uani 1 1 d . . . H4A H 0.4022 0.3881 0.8467 0.047 Uiso 1 1 calc R . . H4B H 0.2944 0.3452 0.8031 0.047 Uiso 1 1 calc R . . C5 C 0.3962(7) 0.4731(5) 0.6898(4) 0.0349(14) Uani 1 1 d . . . H5A H 0.3751 0.4184 0.6646 0.042 Uiso 1 1 calc R . . H5B H 0.4995 0.4366 0.7151 0.042 Uiso 1 1 calc R . . C6 C 0.3898(6) 0.5795(5) 0.6245(4) 0.0325(13) Uani 1 1 d . . . H6A H 0.4242 0.6285 0.6495 0.039 Uiso 1 1 calc R . . H6B H 0.4634 0.5573 0.5807 0.039 Uiso 1 1 calc R . . C7 C 0.2518(6) 0.7443(5) 0.5191(3) 0.0272(12) Uani 1 1 d . . . H7A H 0.1648 0.7717 0.4803 0.033 Uiso 1 1 calc R . . H7B H 0.3470 0.7168 0.4883 0.033 Uiso 1 1 calc R . . C8 C 0.2554(6) 0.8421(5) 0.5514(4) 0.0284(12) Uani 1 1 d . . . H8A H 0.3377 0.8152 0.5932 0.034 Uiso 1 1 calc R . . H8B H 0.2755 0.9009 0.5058 0.034 Uiso 1 1 calc R . . C9 C 0.0915(7) 0.9882(5) 0.6143(4) 0.0285(12) Uani 1 1 d . . . H9A H -0.0104 1.0114 0.6401 0.034 Uiso 1 1 calc R . . H9B H 0.0922 1.0501 0.5657 0.034 Uiso 1 1 calc R . . C10 C 0.2107(7) 0.9756(5) 0.6749(3) 0.0290(12) Uani 1 1 d . . . H10A H 0.3117 0.9622 0.6479 0.035 Uiso 1 1 calc R . . H10B H 0.1840 1.0462 0.6944 0.035 Uiso 1 1 calc R . . C11 C 0.3410(6) 0.8540(5) 0.7966(3) 0.0275(12) Uani 1 1 d . . . H11A H 0.3241 0.9156 0.8251 0.033 Uiso 1 1 calc R . . H11B H 0.4369 0.8456 0.7648 0.033 Uiso 1 1 calc R . . C12 C 0.3551(6) 0.7442(5) 0.8590(3) 0.0241(11) Uani 1 1 d . . . H12A H 0.3761 0.6833 0.8294 0.029 Uiso 1 1 calc R . . H12B H 0.4447 0.7245 0.8948 0.029 Uiso 1 1 calc R . . C13 C 0.1609(6) 0.8495(4) 0.9439(3) 0.0228(11) Uani 1 1 d . . . H13A H 0.1106 0.9146 0.8979 0.027 Uiso 1 1 calc R . . H13B H 0.2488 0.8635 0.9626 0.027 Uiso 1 1 calc R . . C14 C 0.0488(6) 0.8458(4) 1.0138(3) 0.0221(11) Uani 1 1 d . . . C15 C 0.0870(6) 0.8504(5) 1.0893(3) 0.0242(11) Uani 1 1 d . . . C16 C -0.0158(7) 0.8527(5) 1.1559(3) 0.0291(12) Uani 1 1 d . . . H16 H 0.0161 0.8512 1.2086 0.035 Uiso 1 1 calc R . . C17 C -0.1607(6) 0.8572(5) 1.1444(3) 0.0263(12) Uani 1 1 d . . . H17 H -0.2312 0.8616 1.1886 0.032 Uiso 1 1 calc R . . C18 C -0.2068(6) 0.8553(4) 1.0661(3) 0.0227(11) Uani 1 1 d . . . C19 C -0.0988(6) 0.8437(4) 1.0015(3) 0.0200(10) Uani 1 1 d . . . C20 C -0.3568(6) 0.8636(5) 1.0516(4) 0.0284(12) Uani 1 1 d . . . H20 H -0.4308 0.8724 1.0941 0.034 Uiso 1 1 calc R . . C21 C -0.3958(6) 0.8588(5) 0.9770(4) 0.0330(13) Uani 1 1 d . . . H21 H -0.4978 0.8671 0.9657 0.040 Uiso 1 1 calc R . . C22 C -0.2822(6) 0.8415(5) 0.9171(4) 0.0328(13) Uani 1 1 d . . . H22 H -0.3088 0.8347 0.8657 0.039 Uiso 1 1 calc R . . C23 C 0.1789(6) 0.5717(5) 0.5519(4) 0.0268(12) Uani 1 1 d . . . H23A H 0.2654 0.5220 0.5256 0.032 Uiso 1 1 calc R . . H23B H 0.1448 0.5220 0.5988 0.032 Uiso 1 1 calc R . . C24 C 0.0497(6) 0.6317(4) 0.4905(3) 0.0225(11) Uani 1 1 d . . . C25 C 0.0649(6) 0.6082(5) 0.4141(4) 0.0260(11) Uani 1 1 d . . . C26 C -0.0564(7) 0.6571(5) 0.3557(4) 0.0315(13) Uani 1 1 d . . . H26 H -0.0418 0.6406 0.3030 0.038 Uiso 1 1 calc R . . C27 C -0.1927(6) 0.7270(5) 0.3752(4) 0.0279(12) Uani 1 1 d . . . H27 H -0.2739 0.7586 0.3361 0.034 Uiso 1 1 calc R . . C28 C -0.2166(6) 0.7538(5) 0.4518(3) 0.0244(11) Uani 1 1 d . . . C29 C -0.0947(6) 0.7065(4) 0.5105(3) 0.0221(11) Uani 1 1 d . . . C30 C -0.3557(6) 0.8294(5) 0.4729(4) 0.0278(12) Uani 1 1 d . . . H30 H -0.4392 0.8616 0.4351 0.033 Uiso 1 1 calc R . . C31 C -0.3712(6) 0.8567(5) 0.5476(4) 0.0327(13) Uani 1 1 d . . . H31 H -0.4636 0.9093 0.5621 0.039 Uiso 1 1 calc R . . C32 C -0.2481(6) 0.8053(5) 0.6012(4) 0.0298(13) Uani 1 1 d . . . H32 H -0.2597 0.8235 0.6533 0.036 Uiso 1 1 calc R . . Cl1 Cl 0.28087(16) 0.43348(13) 0.20869(9) 0.0334(3) Uani 1 1 d . . . O7 O 0.1456(5) 0.4890(5) 0.2498(3) 0.0595(15) Uani 1 1 d . . . O8 O 0.2433(6) 0.3824(5) 0.1526(3) 0.0567(14) Uani 1 1 d . . . O9 O 0.3571(6) 0.5097(4) 0.1683(3) 0.0550(13) Uani 1 1 d . . . O10 O 0.3839(6) 0.3459(5) 0.2710(3) 0.0612(15) Uani 1 1 d . . . Cl2 Cl 0.36374(15) 0.90893(12) 0.27919(8) 0.0287(3) Uani 1 1 d . . . O11 O 0.2252(5) 0.9420(5) 0.2343(3) 0.0617(16) Uani 1 1 d . A . O12 O 0.4113(13) 0.7942(10) 0.3311(8) 0.079(4) Uiso 0.563(11) 1 d P A 1 O13 O 0.3305(12) 0.9719(10) 0.3412(7) 0.068(3) Uiso 0.563(11) 1 d P A 1 O14 O 0.4783(15) 0.9270(12) 0.2274(8) 0.088(4) Uiso 0.563(11) 1 d P A 1 O12' O 0.4808(14) 0.8367(12) 0.2407(8) 0.062(4) Uiso 0.437(11) 1 d P A 2 O13' O 0.3352(17) 0.8778(14) 0.3590(10) 0.078(5) Uiso 0.437(11) 1 d P A 2 O14' O 0.4146(18) 1.0039(14) 0.2728(10) 0.085(5) Uiso 0.437(11) 1 d P A 2 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 0.02987(11) 0.02464(11) 0.01389(11) -0.00564(8) -0.00021(8) -0.00880(8) Hg2 0.03105(11) 0.02516(11) 0.01390(11) -0.00546(8) 0.00125(8) -0.01020(8) O1 0.037(2) 0.0215(19) 0.033(2) -0.0011(17) -0.0097(18) -0.0074(16) O2 0.038(2) 0.023(2) 0.032(2) -0.0019(18) -0.0068(18) -0.0014(17) O3 0.0259(18) 0.0276(19) 0.020(2) -0.0049(16) 0.0044(15) -0.0112(15) O4 0.0300(19) 0.0267(19) 0.019(2) 0.0007(16) -0.0014(15) -0.0141(16) O5 0.036(2) 0.064(3) 0.027(2) -0.022(2) 0.0002(18) -0.024(2) O6 0.037(2) 0.044(3) 0.035(3) -0.024(2) 0.0061(19) -0.0054(19) N1 0.022(2) 0.020(2) 0.014(2) -0.0030(17) 0.0018(16) -0.0059(17) N2 0.022(2) 0.027(2) 0.019(2) -0.0074(19) -0.0019(18) -0.0044(18) N3 0.028(2) 0.026(2) 0.019(2) -0.0100(19) 0.0005(18) -0.0056(18) N4 0.025(2) 0.029(2) 0.020(2) -0.006(2) 0.0019(18) -0.0116(19) C1 0.029(3) 0.026(3) 0.011(3) -0.001(2) -0.004(2) -0.005(2) C2 0.030(3) 0.023(3) 0.023(3) 0.000(2) -0.003(2) -0.005(2) C3 0.054(4) 0.024(3) 0.033(4) -0.003(3) -0.006(3) -0.016(3) C4 0.062(4) 0.020(3) 0.035(4) -0.004(3) -0.014(3) -0.011(3) C5 0.033(3) 0.033(3) 0.035(4) -0.017(3) -0.011(3) 0.003(2) C6 0.024(3) 0.039(3) 0.032(3) -0.010(3) -0.003(2) -0.006(2) C7 0.029(3) 0.040(3) 0.017(3) -0.010(2) 0.006(2) -0.016(2) C8 0.026(3) 0.035(3) 0.027(3) -0.010(3) 0.008(2) -0.015(2) C9 0.040(3) 0.020(3) 0.024(3) -0.001(2) 0.002(2) -0.011(2) C10 0.044(3) 0.026(3) 0.022(3) -0.007(2) 0.009(2) -0.019(3) C11 0.026(3) 0.036(3) 0.024(3) -0.007(2) 0.001(2) -0.014(2) C12 0.021(2) 0.029(3) 0.022(3) -0.007(2) 0.003(2) -0.007(2) C13 0.024(2) 0.027(3) 0.021(3) -0.010(2) 0.002(2) -0.010(2) C14 0.027(3) 0.022(3) 0.020(3) -0.009(2) -0.001(2) -0.009(2) C15 0.026(3) 0.030(3) 0.018(3) -0.008(2) 0.001(2) -0.009(2) C16 0.044(3) 0.032(3) 0.013(3) -0.008(2) 0.000(2) -0.013(3) C17 0.038(3) 0.025(3) 0.018(3) -0.005(2) 0.010(2) -0.016(2) C18 0.028(3) 0.018(2) 0.021(3) -0.006(2) 0.004(2) -0.007(2) C19 0.025(2) 0.014(2) 0.018(3) 0.000(2) -0.001(2) -0.0059(19) C20 0.022(3) 0.023(3) 0.038(4) -0.012(3) 0.006(2) -0.004(2) C21 0.024(3) 0.039(3) 0.039(4) -0.019(3) -0.003(2) -0.006(2) C22 0.028(3) 0.039(3) 0.033(3) -0.018(3) -0.006(2) -0.005(2) C23 0.029(3) 0.027(3) 0.027(3) -0.010(2) -0.001(2) -0.010(2) C24 0.030(3) 0.024(3) 0.019(3) -0.009(2) -0.001(2) -0.014(2) C25 0.033(3) 0.024(3) 0.025(3) -0.008(2) 0.003(2) -0.013(2) C26 0.045(3) 0.036(3) 0.019(3) -0.009(3) 0.000(2) -0.019(3) C27 0.033(3) 0.030(3) 0.024(3) -0.003(2) -0.004(2) -0.016(2) C28 0.029(3) 0.030(3) 0.020(3) -0.001(2) -0.001(2) -0.019(2) C29 0.027(3) 0.023(3) 0.018(3) -0.003(2) 0.004(2) -0.013(2) C30 0.026(3) 0.032(3) 0.024(3) -0.001(2) -0.004(2) -0.012(2) C31 0.022(3) 0.042(3) 0.031(3) -0.012(3) 0.005(2) -0.006(2) C32 0.030(3) 0.041(3) 0.024(3) -0.017(3) 0.010(2) -0.015(3) Cl1 0.0306(7) 0.0458(8) 0.0254(7) -0.0152(7) 0.0054(6) -0.0116(6) O7 0.038(3) 0.084(4) 0.059(4) -0.049(3) 0.002(2) -0.002(3) O8 0.060(3) 0.084(4) 0.053(3) -0.047(3) 0.021(3) -0.039(3) O9 0.071(3) 0.051(3) 0.049(3) -0.001(3) -0.004(3) -0.034(3) O10 0.046(3) 0.070(4) 0.046(3) 0.008(3) 0.003(2) -0.009(3) Cl2 0.0276(6) 0.0407(8) 0.0194(7) -0.0126(6) 0.0018(5) -0.0103(6) O11 0.036(3) 0.101(4) 0.054(3) -0.042(3) -0.011(2) -0.011(3) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Hg1 N3 2.317(4) . ? Hg1 N1 2.427(4) . ? Hg1 Hg2 2.5207(3) . ? Hg1 O1 2.685(4) . ? Hg2 N2 2.349(4) . ? Hg2 N4 2.401(4) . ? Hg2 O3 2.643(4) . ? O1 C2 1.413(7) . ? O1 C3 1.415(7) . ? O2 C4 1.417(7) . ? O2 C5 1.420(7) . ? O3 C8 1.411(6) . ? O3 C9 1.429(6) . ? O4 C11 1.413(6) . ? O4 C10 1.420(6) . ? O5 C15 1.358(6) . ? O6 C25 1.353(7) . ? N1 C1 1.481(6) . ? N1 C13 1.482(6) . ? N1 C12 1.487(6) . ? N2 C7 1.482(7) . ? N2 C6 1.492(6) . ? N2 C23 1.514(7) . ? N3 C22 1.326(7) . ? N3 C19 1.365(7) . ? N4 C32 1.328(7) . ? N4 C29 1.359(7) . ? C1 C2 1.519(7) . ? C3 C4 1.514(9) . ? C5 C6 1.513(9) . ? C7 C8 1.507(8) . ? C9 C10 1.508(8) . ? C11 C12 1.507(8) . ? C13 C14 1.510(7) . ? C14 C15 1.364(7) . ? C14 C19 1.420(7) . ? C15 C16 1.411(8) . ? C16 C17 1.361(8) . ? C17 C18 1.423(8) . ? C18 C20 1.404(7) . ? C18 C19 1.418(7) . ? C20 C21 1.353(8) . ? C21 C22 1.399(8) . ? C23 C24 1.504(7) . ? C24 C25 1.376(8) . ? C24 C29 1.428(7) . ? C25 C26 1.417(8) . ? C26 C27 1.348(8) . ? C27 C28 1.394(8) . ? C28 C30 1.405(8) . ? C28 C29 1.426(7) . ? C30 C31 1.370(8) . ? C31 C32 1.380(8) . ? Cl1 O8 1.405(5) . ? Cl1 O9 1.418(5) . ? Cl1 O7 1.434(5) . ? Cl1 O10 1.451(5) . ? Cl2 O13' 1.330(16) . ? Cl2 O14 1.368(13) . ? Cl2 O12' 1.398(13) . ? Cl2 O11 1.425(5) . ? Cl2 O13 1.428(11) . ? Cl2 O14' 1.442(16) . ? Cl2 O12 1.451(12) . ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag N3 Hg1 N1 83.26(15) . . ? N3 Hg1 Hg2 154.65(11) . . ? N1 Hg1 Hg2 121.53(10) . . ? N3 Hg1 O1 102.82(14) . . ? N1 Hg1 O1 66.91(13) . . ? Hg2 Hg1 O1 92.88(9) . . ? N2 Hg2 N4 80.60(15) . . ? N2 Hg2 Hg1 150.48(10) . . ? N4 Hg2 Hg1 128.82(10) . . ? N2 Hg2 O3 71.03(14) . . ? N4 Hg2 O3 84.50(13) . . ? Hg1 Hg2 O3 105.53(8) . . ? C2 O1 C3 115.2(4) . . ? C2 O1 Hg1 113.8(3) . . ? C3 O1 Hg1 124.0(3) . . ? C4 O2 C5 112.0(4) . . ? C8 O3 C9 115.0(4) . . ? C8 O3 Hg2 104.3(3) . . ? C9 O3 Hg2 120.5(3) . . ? C11 O4 C10 112.8(4) . . ? C1 N1 C13 111.3(4) . . ? C1 N1 C12 109.5(4) . . ? C13 N1 C12 111.0(4) . . ? C1 N1 Hg1 112.6(3) . . ? C13 N1 Hg1 104.6(3) . . ? C12 N1 Hg1 107.8(3) . . ? C7 N2 C6 109.1(4) . . ? C7 N2 C23 111.4(4) . . ? C6 N2 C23 108.6(4) . . ? C7 N2 Hg2 112.4(3) . . ? C6 N2 Hg2 108.4(3) . . ? C23 N2 Hg2 106.9(3) . . ? C22 N3 C19 119.3(5) . . ? C22 N3 Hg1 109.2(4) . . ? C19 N3 Hg1 129.4(3) . . ? C32 N4 C29 118.6(5) . . ? C32 N4 Hg2 107.7(4) . . ? C29 N4 Hg2 131.7(3) . . ? N1 C1 C2 112.4(4) . . ? O1 C2 C1 107.1(4) . . ? O1 C3 C4 115.3(5) . . ? O2 C4 C3 109.6(5) . . ? O2 C5 C6 108.9(5) . . ? N2 C6 C5 115.7(5) . . ? N2 C7 C8 112.9(4) . . ? O3 C8 C7 107.9(4) . . ? O3 C9 C10 114.7(4) . . ? O4 C10 C9 109.1(4) . . ? O4 C11 C12 109.7(4) . . ? N1 C12 C11 115.7(4) . . ? N1 C13 C14 114.8(4) . . ? C15 C14 C19 119.3(5) . . ? C15 C14 C13 119.4(5) . . ? C19 C14 C13 121.2(5) . . ? O5 C15 C14 118.0(5) . . ? O5 C15 C16 120.1(5) . . ? C14 C15 C16 121.9(5) . . ? C17 C16 C15 119.9(5) . . ? C16 C17 C18 120.1(5) . . ? C20 C18 C19 119.1(5) . . ? C20 C18 C17 121.4(5) . . ? C19 C18 C17 119.5(5) . . ? N3 C19 C18 119.7(5) . . ? N3 C19 C14 121.3(5) . . ? C18 C19 C14 119.0(5) . . ? C21 C20 C18 119.9(5) . . ? C20 C21 C22 118.3(5) . . ? N3 C22 C21 123.6(5) . . ? C24 C23 N2 115.6(4) . . ? C25 C24 C29 117.8(5) . . ? C25 C24 C23 119.6(5) . . ? C29 C24 C23 122.4(5) . . ? O6 C25 C24 118.0(5) . . ? O6 C25 C26 120.0(5) . . ? C24 C25 C26 122.0(5) . . ? C27 C26 C25 119.9(5) . . ? C26 C27 C28 121.2(5) . . ? C27 C28 C30 122.5(5) . . ? C27 C28 C29 119.4(5) . . ? C30 C28 C29 118.1(5) . . ? N4 C29 C28 120.5(5) . . ? N4 C29 C24 119.8(5) . . ? C28 C29 C24 119.7(5) . . ? C31 C30 C28 120.2(5) . . ? C30 C31 C32 117.7(5) . . ? N4 C32 C31 124.9(5) . . ? O8 Cl1 O9 110.7(3) . . ? O8 Cl1 O7 109.8(3) . . ? O9 Cl1 O7 111.8(4) . . ? O8 Cl1 O10 109.1(4) . . ? O9 Cl1 O10 107.8(3) . . ? O7 Cl1 O10 107.4(3) . . ? O13' Cl2 O14 140.8(9) . . ? O13' Cl2 O12' 121.2(9) . . ? O14 Cl2 O12' 47.9(7) . . ? O13' Cl2 O11 108.4(7) . . ? O14 Cl2 O11 110.6(6) . . ? O12' Cl2 O11 108.4(6) . . ? O13' Cl2 O13 49.7(7) . . ? O14 Cl2 O13 113.2(7) . . ? O12' Cl2 O13 144.5(7) . . ? O11 Cl2 O13 106.7(5) . . ? O13' Cl2 O14' 104.0(9) . . ? O14 Cl2 O14' 57.2(8) . . ? O12' Cl2 O14' 103.0(8) . . ? O11 Cl2 O14' 111.6(7) . . ? O13 Cl2 O14' 58.2(7) . . ? O13' Cl2 O12 53.0(8) . . ? O14 Cl2 O12 111.5(7) . . ? O12' Cl2 O12 70.3(7) . . ? O11 Cl2 O12 114.8(5) . . ? O13 Cl2 O12 99.6(7) . . ? O14' Cl2 O12 132.7(8) . . ? _diffrn_measured_fraction_theta_max 0.998 _diffrn_reflns_theta_full 27.50 _diffrn_measured_fraction_theta_full 0.998 _refine_diff_density_max 2.022 _refine_diff_density_min -1.635 _refine_diff_density_rms 0.162