data_4 _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common Ph(CC)4Ph-2[(o-C6F4Hg)3] _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C28 H5 F12 Hg3' _chemical_formula_weight 1171.09 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' 'F' 'F' 0.0171 0.0103 '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 6.9766(14) _cell_length_b 10.317(2) _cell_length_c 18.189(4) _cell_angle_alpha 95.01(3) _cell_angle_beta 93.27(3) _cell_angle_gamma 102.36(3) _cell_volume 1270.1(4) _cell_formula_units_Z 2 _cell_measurement_temperature 110(2) _cell_measurement_reflns_used ? _cell_measurement_theta_min ? _cell_measurement_theta_max ? _exptl_crystal_description plates _exptl_crystal_colour yellow _exptl_crystal_size_max 0.37 _exptl_crystal_size_mid 0.10 _exptl_crystal_size_min 0.06 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 3.062 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1042 _exptl_absorpt_coefficient_mu 18.194 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.230142 _exptl_absorpt_correction_T_max 1 _exptl_absorpt_process_details SADABS _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 ? _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 8031 _diffrn_reflns_av_R_equivalents 0.0509 _diffrn_reflns_av_sigmaI/netI 0.0783 _diffrn_reflns_limit_h_min -7 _diffrn_reflns_limit_h_max 7 _diffrn_reflns_limit_k_min -11 _diffrn_reflns_limit_k_max 11 _diffrn_reflns_limit_l_min -20 _diffrn_reflns_limit_l_max 20 _diffrn_reflns_theta_min 1.13 _diffrn_reflns_theta_max 23.29 _reflns_number_total 3641 _reflns_number_gt 3224 _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^)+(0.0380P)^2^+9.0000P] 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 3641 _refine_ls_number_parameters 388 _refine_ls_number_restraints 96 _refine_ls_R_factor_all 0.0435 _refine_ls_R_factor_gt 0.0377 _refine_ls_wR_factor_ref 0.1056 _refine_ls_wR_factor_gt 0.0907 _refine_ls_goodness_of_fit_ref 1.013 _refine_ls_restrained_S_all 1.001 _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 0.25939(6) 0.84935(4) 0.65054(2) 0.01860(16) Uani 1 1 d . . . Hg2 Hg 0.09815(6) 0.80863(4) 0.83341(2) 0.01904(17) Uani 1 1 d . . . Hg3 Hg 0.06925(6) 0.51873(4) 0.70416(2) 0.02058(17) Uani 1 1 d . . . C1 C 0.2712(16) 1.0090(11) 0.7288(6) 0.0182(18) Uani 1 1 d U . . C2 C 0.3389(17) 1.1367(11) 0.7093(7) 0.0192(19) Uani 1 1 d U . . C3 C 0.3538(17) 1.2487(12) 0.7589(7) 0.0230(19) Uani 1 1 d U . . C4 C 0.2978(17) 1.2320(12) 0.8291(7) 0.0233(19) Uani 1 1 d U . . C5 C 0.2317(17) 1.1054(12) 0.8496(6) 0.0208(19) Uani 1 1 d U . . C6 C 0.2126(17) 0.9940(11) 0.8019(6) 0.0184(18) Uani 1 1 d U . . C7 C -0.0263(16) 0.6190(12) 0.8582(6) 0.0192(19) Uani 1 1 d U . . C8 C -0.1064(17) 0.6018(12) 0.9260(7) 0.0210(19) Uani 1 1 d U . . C9 C -0.2005(17) 0.4780(12) 0.9433(7) 0.0215(19) Uani 1 1 d U . . C10 C -0.2163(17) 0.3648(12) 0.8946(7) 0.022(2) Uani 1 1 d U . . C11 C -0.1369(18) 0.3819(13) 0.8266(7) 0.025(3) Uani 1 1 d . . . C12 C -0.0433(16) 0.5039(12) 0.8065(6) 0.020(2) Uani 1 1 d U . . C13 C 0.1839(17) 0.5503(12) 0.6045(7) 0.0211(19) Uani 1 1 d U . . C14 C 0.1843(17) 0.4390(12) 0.5544(7) 0.0209(19) Uani 1 1 d U . . C15 C 0.2452(17) 0.4524(12) 0.4832(7) 0.0231(19) Uani 1 1 d U . . C16 C 0.3072(17) 0.5779(13) 0.4610(7) 0.023(2) Uani 1 1 d U . . C17 C 0.3120(17) 0.6913(12) 0.5106(7) 0.023(2) Uani 1 1 d U . . C18 C 0.2484(17) 0.6771(12) 0.5804(7) 0.0217(19) Uani 1 1 d U . . C19 C -0.3462(17) 0.8518(13) 0.7764(6) 0.023(3) Uani 1 1 d . . . C20 C -0.3060(16) 0.9464(13) 0.8385(7) 0.022(3) Uani 1 1 d . . . H20 H -0.2366 1.0349 0.8340 0.026 Uiso 1 1 calc R . . C21 C -0.3664(17) 0.9116(12) 0.9055(7) 0.024(3) Uani 1 1 d . . . H21 H -0.3427 0.9766 0.9472 0.028 Uiso 1 1 calc R . . C22 C -0.4623(17) 0.7814(14) 0.9129(7) 0.027(3) Uani 1 1 d . . . H22 H -0.5025 0.7569 0.9597 0.032 Uiso 1 1 calc R . . C23 C -0.4995(17) 0.6872(13) 0.8514(7) 0.026(3) Uani 1 1 d . . . H23 H -0.5656 0.5983 0.8567 0.031 Uiso 1 1 calc R . . C24 C -0.4424(17) 0.7200(14) 0.7830(7) 0.028(3) Uani 1 1 d . . . H24 H -0.4677 0.6549 0.7413 0.034 Uiso 1 1 calc R . . C25 C -0.2773(18) 0.8895(12) 0.7060(7) 0.023(3) Uani 1 1 d . . . C26 C -0.2108(18) 0.9239(12) 0.6491(7) 0.022(3) Uani 1 1 d . . . C27 C -0.1286(18) 0.9585(11) 0.5866(7) 0.022(3) Uani 1 1 d . . . C28 C -0.0448(19) 0.9861(12) 0.5320(7) 0.024(3) Uani 1 1 d . . . F2 F 0.3955(11) 1.1567(7) 0.6406(4) 0.0311(17) Uani 1 1 d . . . F3 F 0.4217(11) 1.3739(7) 0.7395(4) 0.0336(18) Uani 1 1 d . . . F4 F 0.3165(11) 1.3420(7) 0.8787(4) 0.0326(18) Uani 1 1 d . . . F5 F 0.1797(11) 1.0945(7) 0.9195(4) 0.0322(18) Uani 1 1 d . . . F8 F -0.0868(10) 0.7072(7) 0.9766(4) 0.0277(16) Uani 1 1 d . . . F9 F -0.2789(10) 0.4651(7) 1.0087(4) 0.0279(16) Uani 1 1 d . . . F10 F -0.3023(10) 0.2449(7) 0.9118(4) 0.0309(17) Uani 1 1 d . . . F11 F -0.1514(11) 0.2696(7) 0.7797(4) 0.0336(18) Uani 1 1 d . . . F14 F 0.1216(11) 0.3128(7) 0.5725(4) 0.0321(18) Uani 1 1 d . . . F15 F 0.2424(10) 0.3453(7) 0.4347(4) 0.0312(18) Uani 1 1 d . . . F16 F 0.3599(11) 0.5916(7) 0.3917(4) 0.0324(17) Uani 1 1 d . . . F17 F 0.3722(11) 0.8122(7) 0.4881(4) 0.0332(18) Uani 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 0.0222(3) 0.0151(3) 0.0186(3) -0.00166(19) 0.00233(19) 0.0055(2) Hg2 0.0221(3) 0.0152(3) 0.0206(3) 0.0018(2) 0.0032(2) 0.0056(2) Hg3 0.0242(3) 0.0174(3) 0.0206(3) 0.0010(2) 0.0036(2) 0.0057(2) C1 0.021(4) 0.012(4) 0.022(4) -0.006(3) 0.005(3) 0.005(3) C2 0.023(4) 0.011(4) 0.024(4) -0.003(3) 0.004(3) 0.008(3) C3 0.026(4) 0.017(4) 0.026(4) -0.001(3) 0.004(4) 0.006(3) C4 0.026(4) 0.019(4) 0.026(4) -0.003(4) 0.002(4) 0.009(3) C5 0.023(4) 0.019(4) 0.022(4) -0.004(3) 0.003(3) 0.010(3) C6 0.020(4) 0.013(4) 0.023(4) 0.000(3) 0.003(3) 0.007(3) C7 0.018(4) 0.020(4) 0.022(4) 0.007(3) -0.001(3) 0.006(3) C8 0.020(4) 0.020(4) 0.024(4) 0.003(3) 0.001(3) 0.007(3) C9 0.019(4) 0.019(4) 0.027(4) 0.002(4) 0.003(4) 0.005(3) C10 0.019(5) 0.017(5) 0.030(5) 0.002(4) 0.003(4) 0.004(4) C11 0.024(7) 0.026(8) 0.023(7) -0.006(6) -0.003(5) 0.005(6) C12 0.017(5) 0.021(5) 0.022(5) 0.009(4) 0.000(4) 0.006(4) C13 0.019(4) 0.021(4) 0.024(4) -0.003(3) -0.006(3) 0.009(3) C14 0.020(4) 0.020(4) 0.024(4) -0.003(3) -0.004(3) 0.010(3) C15 0.022(4) 0.023(4) 0.024(4) -0.005(4) 0.002(3) 0.007(3) C16 0.021(4) 0.024(4) 0.022(4) -0.004(3) 0.000(3) 0.004(4) C17 0.023(4) 0.022(4) 0.023(4) -0.002(3) -0.004(4) 0.004(3) C18 0.020(4) 0.021(4) 0.021(4) -0.005(3) -0.007(3) 0.006(3) C19 0.022(6) 0.034(8) 0.018(6) 0.006(6) 0.003(5) 0.016(6) C20 0.016(6) 0.024(7) 0.026(7) 0.004(5) 0.012(5) 0.004(5) C21 0.024(7) 0.022(7) 0.029(7) -0.003(6) 0.012(5) 0.011(5) C22 0.024(7) 0.044(9) 0.017(7) 0.014(6) 0.009(5) 0.011(6) C23 0.017(6) 0.026(8) 0.038(8) 0.011(6) 0.009(6) 0.008(5) C24 0.022(7) 0.036(9) 0.026(7) 0.005(6) -0.003(6) 0.006(6) C25 0.025(7) 0.019(7) 0.030(8) -0.001(6) 0.003(6) 0.015(5) C26 0.030(7) 0.017(7) 0.020(7) -0.003(6) 0.003(6) 0.011(5) C27 0.032(7) 0.009(6) 0.025(8) 0.000(5) 0.004(6) 0.009(5) C28 0.032(7) 0.013(7) 0.026(7) 0.000(5) 0.002(6) 0.005(5) F2 0.046(5) 0.018(4) 0.029(4) 0.002(3) 0.011(3) 0.005(3) F3 0.051(5) 0.017(4) 0.034(4) 0.004(3) 0.013(4) 0.006(3) F4 0.047(5) 0.020(4) 0.028(4) -0.009(3) 0.008(3) 0.005(3) F5 0.043(4) 0.027(4) 0.026(4) -0.001(3) 0.012(3) 0.005(3) F8 0.038(4) 0.020(4) 0.027(4) 0.000(3) 0.005(3) 0.012(3) F9 0.032(4) 0.029(4) 0.025(4) 0.008(3) 0.012(3) 0.006(3) F10 0.039(4) 0.018(4) 0.032(4) 0.007(3) 0.012(3) -0.004(3) F11 0.046(5) 0.021(4) 0.030(4) -0.001(3) 0.009(4) 0.001(3) F14 0.046(5) 0.019(4) 0.032(4) -0.003(3) 0.002(3) 0.013(3) F15 0.031(4) 0.024(4) 0.037(4) -0.015(3) 0.005(3) 0.009(3) F16 0.042(4) 0.037(5) 0.018(4) -0.004(3) 0.011(3) 0.010(4) F17 0.050(5) 0.020(4) 0.028(4) 0.001(3) 0.015(3) 0.002(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 C1 2.066(11) . ? Hg1 C18 2.080(12) . ? Hg2 C6 2.053(12) . ? Hg2 C7 2.063(12) . ? Hg3 C13 2.047(13) . ? Hg3 C12 2.066(12) . ? C1 C2 1.385(17) . ? C1 C6 1.424(16) . ? C2 F2 1.352(14) . ? C2 C3 1.383(16) . ? C3 F3 1.362(14) . ? C3 C4 1.371(17) . ? C4 F4 1.366(14) . ? C4 C5 1.380(18) . ? C5 F5 1.351(14) . ? C5 C6 1.355(16) . ? C7 C8 1.392(17) . ? C7 C12 1.429(17) . ? C8 F8 1.340(14) . ? C8 C9 1.377(17) . ? C9 F9 1.343(14) . ? C9 C10 1.384(17) . ? C10 F10 1.326(14) . ? C10 C11 1.393(18) . ? C11 F11 1.360(14) . ? C11 C12 1.379(17) . ? C13 C14 1.402(16) . ? C13 C18 1.405(18) . ? C14 F14 1.357(14) . ? C14 C15 1.396(17) . ? C15 F15 1.348(13) . ? C15 C16 1.377(18) . ? C16 F16 1.342(14) . ? C16 C17 1.407(17) . ? C17 F17 1.335(14) . ? C17 C18 1.380(17) . ? C19 C20 1.401(17) . ? C19 C24 1.401(18) . ? C19 C25 1.449(18) . ? C20 C21 1.364(17) . ? C21 C22 1.388(18) . ? C22 C23 1.391(18) . ? C23 C24 1.376(18) . ? C25 C26 1.208(17) . ? C26 C27 1.345(18) . ? C27 C28 1.205(18) . ? C28 C28 1.38(3) 2_576 ? 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 C18 174.3(5) . . ? C6 Hg2 C7 176.2(5) . . ? C13 Hg3 C12 175.2(5) . . ? C2 C1 C6 118.4(10) . . ? C2 C1 Hg1 118.5(9) . . ? C6 C1 Hg1 123.1(8) . . ? F2 C2 C3 117.1(10) . . ? F2 C2 C1 120.9(10) . . ? C3 C2 C1 122.0(11) . . ? F3 C3 C4 119.7(11) . . ? F3 C3 C2 121.8(11) . . ? C4 C3 C2 118.6(11) . . ? F4 C4 C3 118.8(11) . . ? F4 C4 C5 121.0(11) . . ? C3 C4 C5 120.1(11) . . ? F5 C5 C6 119.7(11) . . ? F5 C5 C4 117.7(10) . . ? C6 C5 C4 122.6(12) . . ? C5 C6 C1 118.2(11) . . ? C5 C6 Hg2 121.0(9) . . ? C1 C6 Hg2 120.7(8) . . ? C8 C7 C12 118.1(11) . . ? C8 C7 Hg2 119.5(9) . . ? C12 C7 Hg2 122.2(9) . . ? F8 C8 C9 119.0(11) . . ? F8 C8 C7 119.4(11) . . ? C9 C8 C7 121.5(12) . . ? F9 C9 C8 120.0(11) . . ? F9 C9 C10 118.6(11) . . ? C8 C9 C10 121.4(12) . . ? F10 C10 C9 121.6(11) . . ? F10 C10 C11 121.3(11) . . ? C9 C10 C11 117.1(11) . . ? F11 C11 C12 120.0(11) . . ? F11 C11 C10 116.5(11) . . ? C12 C11 C10 123.5(11) . . ? C11 C12 C7 118.2(11) . . ? C11 C12 Hg3 120.5(9) . . ? C7 C12 Hg3 121.2(8) . . ? C14 C13 C18 117.5(11) . . ? C14 C13 Hg3 118.3(9) . . ? C18 C13 Hg3 124.0(9) . . ? F14 C14 C15 116.8(10) . . ? F14 C14 C13 121.5(11) . . ? C15 C14 C13 121.7(12) . . ? F15 C15 C16 118.7(11) . . ? F15 C15 C14 121.7(11) . . ? C16 C15 C14 119.6(11) . . ? F16 C16 C15 119.9(11) . . ? F16 C16 C17 120.2(11) . . ? C15 C16 C17 119.9(12) . . ? F17 C17 C18 120.7(11) . . ? F17 C17 C16 119.1(11) . . ? C18 C17 C16 120.1(12) . . ? C17 C18 C13 121.2(11) . . ? C17 C18 Hg1 117.9(9) . . ? C13 C18 Hg1 120.9(9) . . ? C20 C19 C24 120.4(11) . . ? C20 C19 C25 119.4(12) . . ? C24 C19 C25 120.1(11) . . ? C21 C20 C19 120.0(12) . . ? C20 C21 C22 120.2(12) . . ? C21 C22 C23 119.7(12) . . ? C24 C23 C22 121.3(13) . . ? C23 C24 C19 118.3(12) . . ? C26 C25 C19 176.7(13) . . ? C25 C26 C27 176.8(13) . . ? C28 C27 C26 175.7(13) . . ? C27 C28 C28 177.7(18) . 2_576 ? _diffrn_measured_fraction_theta_max 0.992 _diffrn_reflns_theta_full 23.29 _diffrn_measured_fraction_theta_full 0.992 _refine_diff_density_max 2.265 _refine_diff_density_min -1.968 _refine_diff_density_rms 0.305