# Supplementary Material (ESI) for Dalton Transactions # This journal is © The Royal Society of Chemistry 2000 # CCDC Number: 186/2055 data_compound2 _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common C6F4Hg2Cl2-THF-0.5benzene _chemical_melting_point ? _chemical_formula_moiety C6F4Hg2Cl2-C4H8O-0.5(C6H6) _chemical_formula_sum 'C13 H11 Cl2 F4 Hg2 O' _chemical_formula_weight 731.30 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' 'O' 'O' 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'F' 'F' 0.0171 0.0103 '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 ? _symmetry_space_group_name_H-M ? 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 29.042(2) _cell_length_b 7.1266(6) _cell_length_c 20.5464(17) _cell_angle_alpha 90.00 _cell_angle_beta 124.9220(10) _cell_angle_gamma 90.00 _cell_volume 3486.7(5) _cell_formula_units_Z 8 _cell_measurement_temperature 293(2) _cell_measurement_reflns_used ? _cell_measurement_theta_min 2.01 _cell_measurement_theta_max 25 _exptl_crystal_description plates _exptl_crystal_colour colorless _exptl_crystal_size_max 0.60 _exptl_crystal_size_mid 0.14 _exptl_crystal_size_min 0.05 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 2.786 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 2616 _exptl_absorpt_coefficient_mu 17.931 _exptl_absorpt_correction_type SADABS _exptl_absorpt_correction_T_min 0.13 _exptl_absorpt_correction_T_max 0.83 _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 'CCD area detector ' _diffrn_measurement_method 'omega scan ' _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 8670 _diffrn_reflns_av_R_equivalents 0.0651 _diffrn_reflns_av_sigmaI/netI 0.0512 _diffrn_reflns_limit_h_min -33 _diffrn_reflns_limit_h_max 34 _diffrn_reflns_limit_k_min -7 _diffrn_reflns_limit_k_max 8 _diffrn_reflns_limit_l_min -24 _diffrn_reflns_limit_l_max 21 _diffrn_reflns_theta_min 2.01 _diffrn_reflns_theta_max 25.00 _reflns_number_total 3052 _reflns_number_gt 2407 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Bruker SMART ' _computing_cell_refinement 'Bruker SMART ' _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^)+(0.1013P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment mixed _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 3052 _refine_ls_number_parameters 199 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0637 _refine_ls_R_factor_gt 0.0546 _refine_ls_wR_factor_ref 0.1377 _refine_ls_wR_factor_gt 0.1312 _refine_ls_goodness_of_fit_ref 0.943 _refine_ls_restrained_S_all 0.943 _refine_ls_shift/su_max 0.000 _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 0.228371(19) 0.24501(7) 0.16315(3) 0.0478(2) Uani 1 1 d . . . Hg2 Hg 0.20997(2) 0.68472(7) 0.05263(3) 0.0514(2) Uani 1 1 d . . . Cl1 Cl 0.29773(13) 0.1602(6) 0.29189(18) 0.0674(9) Uani 1 1 d . . . Cl2 Cl 0.26871(16) 0.9400(5) 0.0862(2) 0.0709(9) Uani 1 1 d . . . F3 F 0.0938(4) 0.6599(15) -0.1029(5) 0.089(3) Uani 1 1 d . . . F4 F 0.0139(3) 0.3918(19) -0.1711(4) 0.105(3) Uani 1 1 d . . . F5 F 0.0303(4) 0.0644(18) -0.0941(6) 0.112(4) Uani 1 1 d . . . F6 F 0.1246(3) 0.0075(12) 0.0514(5) 0.084(2) Uani 1 1 d . . . O O 0.3059(3) 0.4832(14) 0.1653(5) 0.063(2) Uani 1 1 d . . . C1 C 0.1613(5) 0.3035(18) 0.0512(7) 0.046(3) Uani 1 1 d . . . C2 C 0.1516(4) 0.4691(17) 0.0099(6) 0.044(3) Uani 1 1 d . . . C3 C 0.1031(5) 0.496(2) -0.0631(7) 0.060(3) Uani 1 1 d . . . C4 C 0.0619(5) 0.369(3) -0.0992(7) 0.068(4) Uani 1 1 d . . . C5 C 0.0699(5) 0.204(2) -0.0614(9) 0.062(4) Uani 1 1 d . . . C6 C 0.1176(5) 0.1741(19) 0.0137(8) 0.055(3) Uani 1 1 d . . . C01 C 0.3348(8) 0.399(3) 0.1356(11) 0.098(6) Uani 1 1 d . . . H01A H 0.3271 0.4665 0.0893 0.118 Uiso 1 1 calc R . . H01B H 0.3234 0.2696 0.1211 0.118 Uiso 1 1 calc R . . C02 C 0.3947(9) 0.411(5) 0.2005(13) 0.164(13) Uani 1 1 d . . . H02A H 0.4087 0.2890 0.2252 0.196 Uiso 1 1 calc R . . H02B H 0.4162 0.4528 0.1805 0.196 Uiso 1 1 calc R . . C03 C 0.3996(7) 0.548(6) 0.2587(13) 0.21(2) Uani 1 1 d . . . H03A H 0.4154 0.6650 0.2557 0.251 Uiso 1 1 calc R . . H03B H 0.4240 0.4988 0.3122 0.251 Uiso 1 1 calc R . . C04 C 0.3435(6) 0.579(2) 0.2388(9) 0.074(4) Uani 1 1 d . . . H04A H 0.3404 0.5290 0.2800 0.089 Uiso 1 1 calc R . . H04B H 0.3350 0.7120 0.2330 0.089 Uiso 1 1 calc R . . C11 C 0.0465(8) 0.467(4) 0.0739(11) 0.099(6) Uani 1 1 d . . . H11A H 0.0778 0.4462 0.1253 0.119 Uiso 1 1 calc R . . C12 C 0.0410(8) 0.630(3) 0.0376(13) 0.098(6) Uani 1 1 d . . . H12A H 0.0696 0.7187 0.0624 0.117 Uiso 1 1 calc R . . C13 C -0.0063(9) 0.666(3) -0.0355(13) 0.103(7) Uani 1 1 d . . . H13A H -0.0111 0.7827 -0.0592 0.124 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 Hg1 0.0364(3) 0.0608(4) 0.0430(3) 0.00378(19) 0.0209(2) -0.00269(19) Hg2 0.0491(3) 0.0553(4) 0.0553(3) 0.0022(2) 0.0331(3) -0.0009(2) Cl1 0.0484(17) 0.094(3) 0.0476(16) 0.0168(17) 0.0199(15) -0.0009(18) Cl2 0.084(2) 0.0549(19) 0.096(2) -0.0122(17) 0.065(2) -0.0159(17) F3 0.078(6) 0.108(8) 0.066(5) 0.031(5) 0.033(5) 0.018(6) F4 0.049(4) 0.178(11) 0.047(4) 0.000(6) 0.003(4) -0.013(6) F5 0.059(5) 0.142(10) 0.100(7) -0.036(7) 0.025(5) -0.044(6) F6 0.077(5) 0.065(5) 0.095(6) 0.001(5) 0.041(5) -0.025(5) O 0.038(4) 0.080(6) 0.066(5) -0.010(5) 0.025(4) -0.009(4) C1 0.029(6) 0.065(8) 0.040(6) -0.005(5) 0.018(5) 0.000(5) C2 0.033(5) 0.061(7) 0.035(5) -0.011(5) 0.017(5) -0.006(5) C3 0.052(7) 0.089(10) 0.043(6) 0.002(7) 0.030(6) 0.000(7) C4 0.036(7) 0.113(13) 0.035(6) -0.004(7) 0.009(6) -0.001(8) C5 0.033(7) 0.091(11) 0.061(8) -0.025(8) 0.026(7) -0.018(7) C6 0.035(6) 0.061(8) 0.063(8) 0.000(6) 0.026(6) -0.010(6) C01 0.094(13) 0.114(15) 0.123(14) -0.023(12) 0.084(13) -0.021(11) C02 0.107(18) 0.25(3) 0.117(17) -0.02(2) 0.056(16) 0.08(2) C03 0.038(9) 0.44(6) 0.110(16) -0.12(3) 0.016(11) -0.011(19) C04 0.064(9) 0.074(10) 0.084(10) -0.024(8) 0.043(8) -0.014(8) C11 0.062(10) 0.145(19) 0.090(12) 0.033(13) 0.042(10) 0.018(12) C12 0.068(11) 0.125(17) 0.118(15) -0.035(14) 0.064(12) -0.034(12) C13 0.082(13) 0.102(15) 0.122(16) 0.047(13) 0.057(14) 0.019(12) _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 C1 2.033(11) . ? Hg1 Cl1 2.306(3) . ? Hg2 C2 2.074(11) . ? Hg2 Cl2 2.312(3) . ? F3 C3 1.362(16) . ? F4 C4 1.340(14) . ? F5 C5 1.372(16) . ? F6 C6 1.367(15) . ? O C01 1.421(18) . ? O C04 1.432(16) . ? C1 C2 1.385(16) . ? C1 C6 1.391(17) . ? C2 C3 1.360(16) . ? C3 C4 1.34(2) . ? C4 C5 1.35(2) . ? C5 C6 1.38(2) . ? C01 C02 1.47(3) . ? C02 C03 1.49(3) . ? C03 C04 1.45(2) . ? C11 C13 1.36(3) 5_565 ? C11 C12 1.34(3) . ? C12 C13 1.36(3) . ? C13 C11 1.36(3) 5_565 ? 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 C1 Hg1 Cl1 173.6(3) . . ? C2 Hg2 Cl2 173.5(3) . . ? C01 O C04 111.7(11) . . ? C2 C1 C6 115.2(11) . . ? C2 C1 Hg1 126.5(8) . . ? C6 C1 Hg1 118.1(9) . . ? C3 C2 C1 120.9(11) . . ? C3 C2 Hg2 116.2(10) . . ? C1 C2 Hg2 122.8(8) . . ? C4 C3 F3 116.2(12) . . ? C4 C3 C2 123.4(14) . . ? F3 C3 C2 120.5(13) . . ? C3 C4 F4 124.5(16) . . ? C3 C4 C5 117.7(12) . . ? F4 C4 C5 117.8(14) . . ? C4 C5 F5 122.0(13) . . ? C4 C5 C6 120.7(12) . . ? F5 C5 C6 117.2(14) . . ? F6 C6 C5 120.0(12) . . ? F6 C6 C1 117.9(11) . . ? C5 C6 C1 122.0(13) . . ? O C01 C02 105.8(14) . . ? C03 C02 C01 106.6(16) . . ? C02 C03 C04 107.3(17) . . ? O C04 C03 106.3(13) . . ? C13 C11 C12 119.7(18) 5_565 . ? C13 C12 C11 120.3(19) . . ? C12 C13 C11 119.9(19) . 5_565 ? _diffrn_measured_fraction_theta_max 0.991 _diffrn_reflns_theta_full 25.00 _diffrn_measured_fraction_theta_full 0.991 _refine_diff_density_max 3.497 _refine_diff_density_min -3.139 _refine_diff_density_rms 0.340 #===END data_compound3 _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common C6F4Hg2Cl2-1.5benzene _chemical_melting_point ? _chemical_formula_moiety C6F4Hg2Cl2-1.5(C6H6) _chemical_formula_sum 'C15 H9 Cl2 F4 Hg2' _chemical_formula_weight 737.30 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' 'F' 'F' 0.0171 0.0103 '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 ? _symmetry_space_group_name_H-M ? 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 7.9488(7) _cell_length_b 32.206(3) _cell_length_c 6.6881(6) _cell_angle_alpha 90.00 _cell_angle_beta 99.195(2) _cell_angle_gamma 90.00 _cell_volume 1690.2(3) _cell_formula_units_Z 4 _cell_measurement_temperature 90(2) _cell_measurement_reflns_used ? _cell_measurement_theta_min 2.53 _cell_measurement_theta_max 25 _exptl_crystal_description plates _exptl_crystal_colour colorless _exptl_crystal_size_max 0.70 _exptl_crystal_size_mid 0.10 _exptl_crystal_size_min 0.07 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 2.898 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1316 _exptl_absorpt_coefficient_mu 18.493 _exptl_absorpt_correction_type psi-scan _exptl_absorpt_correction_T_min 0.16 _exptl_absorpt_correction_T_max 0.90 _exptl_absorpt_process_details ? _exptl_special_details ; ? ; _diffrn_ambient_temperature 90(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 'omega scan ' _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 8768 _diffrn_reflns_av_R_equivalents 0.0867 _diffrn_reflns_av_sigmaI/netI 0.0625 _diffrn_reflns_limit_h_min -8 _diffrn_reflns_limit_h_max 9 _diffrn_reflns_limit_k_min -38 _diffrn_reflns_limit_k_max 33 _diffrn_reflns_limit_l_min -7 _diffrn_reflns_limit_l_max 7 _diffrn_reflns_theta_min 2.53 _diffrn_reflns_theta_max 25.00 _reflns_number_total 2961 _reflns_number_gt 2508 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Bruker SMART ' _computing_cell_refinement 'Bruker SMART ' _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^)+(0.0644P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment mixed _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 2961 _refine_ls_number_parameters 208 _refine_ls_number_restraints 72 _refine_ls_R_factor_all 0.0519 _refine_ls_R_factor_gt 0.0455 _refine_ls_wR_factor_ref 0.1103 _refine_ls_wR_factor_gt 0.1071 _refine_ls_goodness_of_fit_ref 1.058 _refine_ls_restrained_S_all 1.050 _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 0.71738(5) 0.290598(12) 0.11291(5) 0.01871(15) Uani 1 1 d . . . Hg2 Hg 0.47938(5) 0.318868(12) 0.51525(5) 0.01956(15) Uani 1 1 d . . . Cl1 Cl 0.8316(3) 0.22467(8) 0.0958(4) 0.0215(5) Uani 1 1 d . . . Cl2 Cl 0.3969(3) 0.27136(8) 0.7429(4) 0.0236(6) Uani 1 1 d . . . F3 F 0.4285(8) 0.41410(19) 0.4895(9) 0.0273(14) Uani 1 1 d . . . F4 F 0.4742(8) 0.47084(19) 0.2048(9) 0.0334(15) Uani 1 1 d . . . F5 F 0.6214(8) 0.44818(19) -0.1181(9) 0.0331(15) Uani 1 1 d . . . F6 F 0.7171(7) 0.36908(18) -0.1628(8) 0.0248(13) Uani 1 1 d . . . C1 C 0.6220(14) 0.3493(3) 0.1427(15) 0.025(2) Uani 1 1 d U . . C2 C 0.5435(13) 0.3611(3) 0.3082(14) 0.0194(19) Uani 1 1 d U . . C3 C 0.5001(13) 0.4017(3) 0.3272(15) 0.024(2) Uani 1 1 d U . . C4 C 0.5238(13) 0.4311(3) 0.1864(16) 0.024(2) Uani 1 1 d U . . C5 C 0.5968(14) 0.4205(3) 0.0206(15) 0.025(2) Uani 1 1 d U . . C6 C 0.6424(13) 0.3791(3) 0.0032(14) 0.022(2) Uani 1 1 d U . . C11 C 1.0953(12) 0.3201(4) 0.2654(17) 0.026(2) Uani 1 1 d U . . H11A H 1.0969 0.2930 0.3146 0.032 Uiso 1 1 calc R . . C12 C 1.0576(14) 0.3522(4) 0.3852(17) 0.031(2) Uani 1 1 d U . . H12A H 1.0358 0.3468 0.5152 0.037 Uiso 1 1 calc R . . C13 C 1.0516(15) 0.3932(4) 0.3137(17) 0.035(2) Uani 1 1 d U . . H13A H 1.0255 0.4148 0.3955 0.042 Uiso 1 1 calc R . . C14 C 1.0847(15) 0.4012(4) 0.1200(19) 0.040(3) Uani 1 1 d U . . H14A H 1.0824 0.4284 0.0725 0.048 Uiso 1 1 calc R . . C15 C 1.1203(15) 0.3698(5) 0.0005(19) 0.044(3) Uani 1 1 d U . . H15A H 1.1388 0.3751 -0.1310 0.053 Uiso 1 1 calc R . . C16 C 1.1299(14) 0.3270(4) 0.079(2) 0.038(3) Uani 1 1 d U . . H16A H 1.1594 0.3052 0.0009 0.046 Uiso 1 1 calc R . . C21 C 0.9523(16) 0.4877(4) 0.6804(17) 0.035(3) Uani 1 1 d . . . H21A H 0.9205 0.4797 0.8026 0.042 Uiso 1 1 calc R . . C22 C 0.8286(15) 0.4949(4) 0.5146(17) 0.032(3) Uani 1 1 d . . . H22A H 0.7142 0.4912 0.5245 0.038 Uiso 1 1 calc R . . C23 C 0.8752(16) 0.5077(4) 0.333(2) 0.039(3) Uani 1 1 d . . . H23A H 0.7923 0.5131 0.2214 0.046 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 Hg1 0.0201(2) 0.0146(2) 0.0218(2) -0.00019(14) 0.00436(16) 0.00025(15) Hg2 0.0206(2) 0.0169(2) 0.0216(2) 0.00002(15) 0.00477(17) 0.00010(16) Cl1 0.0227(12) 0.0167(13) 0.0255(12) -0.0029(10) 0.0052(10) 0.0004(10) Cl2 0.0265(13) 0.0227(14) 0.0234(12) 0.0015(10) 0.0092(10) -0.0008(11) F3 0.027(3) 0.019(3) 0.035(3) -0.001(3) 0.005(3) 0.003(3) F4 0.043(4) 0.014(3) 0.045(4) -0.003(3) 0.010(3) 0.007(3) F5 0.042(4) 0.021(3) 0.038(3) 0.014(3) 0.012(3) 0.003(3) F6 0.034(3) 0.019(3) 0.024(3) 0.002(2) 0.012(3) -0.004(3) C1 0.035(5) 0.009(4) 0.026(4) -0.001(4) -0.006(4) -0.002(4) C2 0.020(4) 0.015(4) 0.025(4) -0.004(4) 0.008(3) -0.005(4) C3 0.022(4) 0.019(5) 0.031(4) -0.003(4) 0.005(4) 0.002(4) C4 0.023(5) 0.014(4) 0.035(5) 0.004(4) 0.002(4) -0.001(4) C5 0.030(5) 0.017(4) 0.029(4) 0.004(4) 0.002(4) -0.010(4) C6 0.026(4) 0.017(4) 0.022(4) 0.002(4) 0.001(4) 0.000(4) C11 0.007(4) 0.032(5) 0.040(5) -0.007(4) 0.004(4) -0.007(4) C12 0.021(4) 0.038(5) 0.033(5) -0.011(4) 0.006(4) -0.006(4) C13 0.028(5) 0.038(5) 0.040(5) -0.016(5) 0.007(4) -0.006(5) C14 0.028(5) 0.043(6) 0.048(5) 0.001(5) 0.003(5) -0.013(5) C15 0.030(5) 0.061(6) 0.040(5) -0.004(5) 0.001(5) -0.013(5) C16 0.016(4) 0.048(6) 0.050(5) -0.013(5) 0.004(4) -0.006(5) C21 0.053(8) 0.029(6) 0.027(6) 0.006(5) 0.017(5) 0.000(6) C22 0.032(6) 0.034(7) 0.034(6) -0.002(5) 0.018(5) -0.004(5) C23 0.033(7) 0.030(7) 0.055(8) -0.004(6) 0.015(6) 0.000(6) _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 C1 2.059(10) . ? Hg1 Cl1 2.319(3) . ? Hg2 C2 2.063(10) . ? Hg2 Cl2 2.325(3) . ? F3 C3 1.364(12) . ? F4 C4 1.349(12) . ? F5 C5 1.324(12) . ? F6 C6 1.378(11) . ? C1 C6 1.366(14) . ? C1 C2 1.407(14) . ? C2 C3 1.362(14) . ? C3 C4 1.371(15) . ? C4 C5 1.375(15) . ? C5 C6 1.390(15) . ? C11 C16 1.335(17) . ? C11 C12 1.371(15) . ? C12 C13 1.403(17) . ? C13 C14 1.386(17) . ? C14 C15 1.348(18) . ? C15 C16 1.475(19) . ? C21 C22 1.379(16) . ? C21 C23 1.396(17) 3_766 ? C22 C23 1.387(17) . ? C23 C21 1.396(17) 3_766 ? 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 C1 Hg1 Cl1 177.2(3) . . ? C2 Hg2 Cl2 177.9(3) . . ? C6 C1 C2 117.6(9) . . ? C6 C1 Hg1 119.5(8) . . ? C2 C1 Hg1 122.7(7) . . ? C3 C2 C1 118.9(9) . . ? C3 C2 Hg2 118.5(8) . . ? C1 C2 Hg2 122.5(7) . . ? C2 C3 F3 120.0(9) . . ? C2 C3 C4 122.3(10) . . ? F3 C3 C4 117.7(9) . . ? F4 C4 C3 121.3(10) . . ? F4 C4 C5 118.5(9) . . ? C3 C4 C5 120.2(10) . . ? F5 C5 C4 121.7(10) . . ? F5 C5 C6 121.2(10) . . ? C4 C5 C6 117.2(10) . . ? C1 C6 F6 120.0(9) . . ? C1 C6 C5 123.7(10) . . ? F6 C6 C5 116.3(9) . . ? C16 C11 C12 121.0(12) . . ? C11 C12 C13 120.7(11) . . ? C14 C13 C12 119.5(12) . . ? C15 C14 C13 120.2(13) . . ? C14 C15 C16 119.6(12) . . ? C11 C16 C15 118.9(12) . . ? C22 C21 C23 120.7(11) . 3_766 ? C21 C22 C23 119.9(11) . . ? C22 C23 C21 119.4(12) . 3_766 ? _diffrn_measured_fraction_theta_max 0.996 _diffrn_reflns_theta_full 25.00 _diffrn_measured_fraction_theta_full 0.996 _refine_diff_density_max 6.269 _refine_diff_density_min -1.591 _refine_diff_density_rms 0.390