# Supplementary Material (ESI) for CrystEngComm # This journal is (c) The Royal Society of Chemistry 2010 data_global _journal_coden_Cambridge 1350 _journal_volume ? _journal_page_first ? _journal_year ? loop_ _publ_author_name 'Deacon, Glen' 'Forsyth, Craig' 'Junk, Peter' 'Izgorodina, Ekaterina' 'Ness, Timothy' 'Meyer, Gerd' 'Pantenburg, Ingo' _publ_contact_author_name 'Junk, Peter' _publ_contact_author_email peter.junk@sci.monash.edu.au _publ_section_title ; A supramolecular twist to the structures of bis(polyfluorophenyl)mercurials ; # Attachment '- mNO2_a.CIF' data_1321 _database_code_depnum_ccdc_archive 'CCDC 779579' #TrackingRef '- mNO2_a.CIF' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'C12 F8 Hg N2 O4' _chemical_formula_sum 'C12 F8 Hg N2 O4' _chemical_formula_weight 588.73 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' 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' 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 monoclinic _symmetry_space_group_name_H-M 'P 21/n' _symmetry_space_group_name_Hall '-P 2yn' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, -y-1/2, z-1/2' _cell_length_a 9.2625(4) _cell_length_b 13.1795(5) _cell_length_c 11.7280(5) _cell_angle_alpha 90.00 _cell_angle_beta 97.562(2) _cell_angle_gamma 90.00 _cell_volume 1419.25(10) _cell_formula_units_Z 4 _cell_measurement_reflns_used 5589 _cell_measurement_theta_min 2.34 _cell_measurement_theta_max 29.91 _exptl_crystal_description prism _exptl_crystal_colour 'pale yellow' _exptl_crystal_size_max 0.25 _exptl_crystal_size_mid 0.13 _exptl_crystal_size_min 0.13 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 2.755 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1080 _exptl_absorpt_coefficient_mu 10.969 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.13 _exptl_absorpt_correction_T_max 0.24 _exptl_absorpt_process_details 'SADABS (Sheldrick, 1997)' _exptl_special_details ; ? ; _diffrn_ambient_temperature 123(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 X8 Apex CCD' _diffrn_measurement_method 'phi and omega scans' _diffrn_detector_area_resol_mean ? _diffrn_standards_number 0 _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 16244 _diffrn_reflns_av_R_equivalents 0.0458 _diffrn_reflns_av_sigmaI/netI 0.0340 _diffrn_reflns_limit_h_min -11 _diffrn_reflns_limit_h_max 12 _diffrn_reflns_limit_k_min -15 _diffrn_reflns_limit_k_max 17 _diffrn_reflns_limit_l_min -15 _diffrn_reflns_limit_l_max 15 _diffrn_reflns_theta_min 2.34 _diffrn_reflns_theta_max 27.49 _reflns_number_total 3252 _reflns_number_gt 2841 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Bruker Apex2 v2.0 (Bruker AXS, 2005)' _computing_cell_refinement 'Bruker Apex2 v2.0 (Bruker AXS, 2005)' _computing_data_reduction 'Bruker Apex2 v2.0 (Bruker AXS, 2005)' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'X-Seed (Barbour, 2001)' _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^)+(0.0082P)^2^+1.5922P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens . _refine_ls_hydrogen_treatment constr _refine_ls_extinction_method SHELXL _refine_ls_extinction_coef 0.00147(9) _refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^ _refine_ls_number_reflns 3252 _refine_ls_number_parameters 245 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0280 _refine_ls_R_factor_gt 0.0219 _refine_ls_wR_factor_ref 0.0436 _refine_ls_wR_factor_gt 0.0411 _refine_ls_goodness_of_fit_ref 1.057 _refine_ls_restrained_S_all 1.057 _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 0.715780(15) 0.127442(11) 0.944217(12) 0.01707(6) Uani 1 1 d . . . C1 C 0.6533(4) 0.1963(3) 1.0877(3) 0.0169(8) Uani 1 1 d . . . C2 C 0.7350(4) 0.2725(3) 1.1457(3) 0.0168(8) Uani 1 1 d . . . C3 C 0.7008(4) 0.3160(3) 1.2467(3) 0.0165(8) Uani 1 1 d . . . C4 C 0.5818(4) 0.2788(3) 1.2934(3) 0.0177(8) Uani 1 1 d . . . C5 C 0.4979(4) 0.2024(3) 1.2395(3) 0.0211(9) Uani 1 1 d . . . C6 C 0.5340(4) 0.1637(3) 1.1368(3) 0.0185(8) Uani 1 1 d . . . F4 F 0.8496(2) 0.30882(17) 1.09886(18) 0.0221(5) Uani 1 1 d . . . F2 F 0.3852(3) 0.16565(19) 1.2874(2) 0.0310(6) Uani 1 1 d . . . F1 F 0.4473(2) 0.09086(18) 1.0852(2) 0.0274(5) Uani 1 1 d . . . F3 F 0.5487(2) 0.31186(19) 1.39492(18) 0.0259(5) Uani 1 1 d . . . N1 N 0.7892(4) 0.3965(3) 1.3065(3) 0.0232(8) Uani 1 1 d . . . O1 O 0.7249(3) 0.4648(2) 1.3496(3) 0.0320(7) Uani 1 1 d . . . O2 O 0.9216(3) 0.3906(2) 1.3097(3) 0.0340(8) Uani 1 1 d . . . C12 C 0.7857(4) 0.0594(3) 0.8022(3) 0.0179(8) Uani 1 1 d . . . C13 C 0.8706(4) -0.0275(3) 0.8116(3) 0.0194(8) Uani 1 1 d . . . C14 C 0.7533(4) 0.0984(3) 0.6939(3) 0.0194(8) Uani 1 1 d . . . N2 N 0.7677(4) 0.1031(3) 0.4841(3) 0.0308(9) Uani 1 1 d . . . C15 C 0.9156(4) -0.0758(3) 0.7174(3) 0.0179(8) Uani 1 1 d . . . C16 C 0.8759(4) -0.0353(3) 0.6099(3) 0.0186(8) Uani 1 1 d . . . C17 C 0.7972(4) 0.0542(3) 0.5970(3) 0.0216(9) Uani 1 1 d . . . F6 F 0.6729(3) 0.18396(19) 0.6791(2) 0.0302(6) Uani 1 1 d . . . F8 F 0.9968(3) -0.15991(18) 0.7295(2) 0.0308(6) Uani 1 1 d . . . F7 F 0.9104(3) -0.06916(19) 0.91496(19) 0.0314(6) Uani 1 1 d . . . O3 O 0.7952(4) 0.1940(3) 0.4799(3) 0.0365(8) Uani 1 1 d . . . O4 O 0.7244(4) 0.0498(3) 0.4015(3) 0.0482(10) Uani 1 1 d . . . F9 F 0.9197(2) -0.08275(18) 0.51890(19) 0.0253(5) 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 0.01948(9) 0.01728(9) 0.01511(8) -0.00304(6) 0.00473(5) -0.00194(6) C1 0.0195(19) 0.015(2) 0.0166(18) -0.0006(16) 0.0020(15) 0.0038(15) C2 0.0150(18) 0.017(2) 0.0185(19) 0.0039(16) 0.0034(14) 0.0030(15) C3 0.0162(19) 0.014(2) 0.0175(18) -0.0033(16) -0.0033(14) 0.0011(15) C4 0.0171(18) 0.022(2) 0.0146(18) -0.0022(16) 0.0040(14) 0.0085(16) C5 0.021(2) 0.023(2) 0.0199(19) 0.0017(17) 0.0055(16) -0.0012(17) C6 0.022(2) 0.0108(19) 0.022(2) -0.0029(16) 0.0008(16) -0.0013(16) F4 0.0213(12) 0.0251(13) 0.0209(11) -0.0029(10) 0.0064(9) -0.0061(10) F2 0.0263(13) 0.0377(15) 0.0324(14) -0.0028(12) 0.0160(11) -0.0082(11) F1 0.0295(13) 0.0222(13) 0.0309(13) -0.0073(11) 0.0058(10) -0.0101(10) F3 0.0278(13) 0.0339(14) 0.0171(11) -0.0064(10) 0.0072(9) 0.0068(11) N1 0.0242(18) 0.024(2) 0.0205(17) -0.0040(15) -0.0005(14) -0.0021(15) O1 0.0372(18) 0.0250(17) 0.0337(17) -0.0147(14) 0.0043(14) 0.0034(14) O2 0.0202(15) 0.047(2) 0.0331(17) -0.0139(16) -0.0033(12) -0.0045(14) C12 0.0167(19) 0.018(2) 0.0201(19) -0.0040(16) 0.0061(15) -0.0033(16) C13 0.022(2) 0.018(2) 0.0180(19) 0.0027(17) 0.0032(15) -0.0044(16) C14 0.0177(19) 0.018(2) 0.023(2) 0.0008(17) 0.0045(15) 0.0055(16) N2 0.032(2) 0.040(3) 0.0199(18) 0.0024(17) 0.0014(15) 0.0112(18) C15 0.0188(19) 0.0108(19) 0.025(2) 0.0027(16) 0.0044(15) 0.0008(16) C16 0.0180(19) 0.021(2) 0.0178(19) -0.0090(17) 0.0059(15) -0.0034(16) C17 0.021(2) 0.026(2) 0.0173(18) 0.0013(17) 0.0016(15) 0.0041(17) F6 0.0359(14) 0.0309(15) 0.0257(13) 0.0044(11) 0.0108(11) 0.0177(11) F8 0.0390(15) 0.0204(13) 0.0359(14) 0.0048(11) 0.0151(11) 0.0112(11) F7 0.0423(15) 0.0340(15) 0.0185(12) 0.0091(11) 0.0064(11) 0.0062(12) O3 0.0434(19) 0.036(2) 0.0309(18) 0.0098(15) 0.0086(15) 0.0139(16) O4 0.069(2) 0.052(2) 0.0191(16) -0.0071(17) -0.0119(16) 0.006(2) F9 0.0300(13) 0.0254(13) 0.0221(12) -0.0099(10) 0.0091(10) 0.0010(10) _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 2.061(4) . ? Hg1 C12 2.069(4) . ? Hg1 O2 2.973(3) 4_565 ? Hg1 O1 3.224(3) 2_647 ? C1 C6 1.381(5) . ? C1 C2 1.381(5) . ? C2 F4 1.345(4) . ? C2 C3 1.390(5) . ? C3 C4 1.383(5) . ? C3 N1 1.462(5) . ? C4 F3 1.341(4) . ? C4 C5 1.374(5) . ? C5 F2 1.340(4) . ? C5 C6 1.389(5) . ? C6 F1 1.343(4) . ? N1 O1 1.224(4) . ? N1 O2 1.225(4) . ? C12 C14 1.367(5) . ? C12 C13 1.385(5) . ? C13 F7 1.338(4) . ? C13 C15 1.385(5) . ? C14 F6 1.351(4) . ? C14 C17 1.384(5) . ? N2 O4 1.221(5) . ? N2 O3 1.227(5) . ? N2 C17 1.465(5) . ? C15 F8 1.337(4) . ? C15 C16 1.374(5) . ? C16 F9 1.345(4) . ? C16 C17 1.385(6) . ? 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 C12 178.06(14) . . ? C1 Hg1 O2 97.62(12) . 4_565 ? C12 Hg1 O2 84.29(12) . 4_565 ? C1 Hg1 O1 73.67(12) . 2_647 ? C12 Hg1 O1 105.96(12) . 2_647 ? O2 Hg1 O1 113.51(8) 4_565 2_647 ? C6 C1 C2 116.0(3) . . ? C6 C1 Hg1 122.0(3) . . ? C2 C1 Hg1 121.9(3) . . ? F4 C2 C1 117.9(3) . . ? F4 C2 C3 118.8(3) . . ? C1 C2 C3 123.2(3) . . ? C4 C3 C2 118.3(3) . . ? C4 C3 N1 119.5(3) . . ? C2 C3 N1 122.1(3) . . ? F3 C4 C5 117.7(3) . . ? F3 C4 C3 121.5(3) . . ? C5 C4 C3 120.7(3) . . ? F2 C5 C4 119.8(3) . . ? F2 C5 C6 121.3(4) . . ? C4 C5 C6 118.8(4) . . ? F1 C6 C1 119.9(3) . . ? F1 C6 C5 117.1(3) . . ? C1 C6 C5 123.0(4) . . ? O1 N1 O2 125.1(4) . . ? O1 N1 C3 117.3(3) . . ? O2 N1 C3 117.6(3) . . ? C14 C12 C13 115.9(3) . . ? C14 C12 Hg1 122.1(3) . . ? C13 C12 Hg1 122.0(3) . . ? F7 C13 C12 119.8(3) . . ? F7 C13 C15 117.3(3) . . ? C12 C13 C15 122.9(4) . . ? F6 C14 C12 118.9(3) . . ? F6 C14 C17 117.6(3) . . ? C12 C14 C17 123.6(4) . . ? O4 N2 O3 125.2(4) . . ? O4 N2 C17 117.8(4) . . ? O3 N2 C17 116.8(4) . . ? F8 C15 C16 119.9(3) . . ? F8 C15 C13 121.4(3) . . ? C16 C15 C13 118.8(4) . . ? F9 C16 C15 118.4(3) . . ? F9 C16 C17 121.3(3) . . ? C15 C16 C17 120.3(3) . . ? C14 C17 C16 118.4(4) . . ? C14 C17 N2 121.1(4) . . ? C16 C17 N2 120.4(4) . . ? _diffrn_measured_fraction_theta_max 1.000 _diffrn_reflns_theta_full 27.49 _diffrn_measured_fraction_theta_full 1.000 _refine_diff_density_max 1.036 _refine_diff_density_min -0.611 _refine_diff_density_rms 0.132 # Attachment '- mNO2_b.CIF' data_cf378ab _database_code_depnum_ccdc_archive 'CCDC 779580' #TrackingRef '- mNO2_b.CIF' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'C12 F8 Hg N2 O4' _chemical_formula_sum 'C12 F8 Hg N2 O4' _chemical_formula_weight 588.73 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' 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' 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 monoclinic _symmetry_space_group_name_H-M 'P 21/n' _symmetry_space_group_name_Hall '-P 2yn' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, -y-1/2, z-1/2' _cell_length_a 12.7462(3) _cell_length_b 8.5095(2) _cell_length_c 13.1712(3) _cell_angle_alpha 90.00 _cell_angle_beta 105.339(1) _cell_angle_gamma 90.00 _cell_volume 1377.71(6) _cell_formula_units_Z 4 _cell_measurement_temperature 123(2) _cell_measurement_reflns_used 2132 _cell_measurement_theta_min 0.41 _cell_measurement_theta_max 29.58 _exptl_crystal_description prismatic _exptl_crystal_colour 'pale yellow' _exptl_crystal_size_max 0.25 _exptl_crystal_size_mid 0.13 _exptl_crystal_size_min 0.13 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 2.838 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1080 _exptl_absorpt_coefficient_mu 11.300 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.1645 _exptl_absorpt_correction_T_max 0.3213 _exptl_absorpt_process_details 'SORTAV (Blessing, 1997)' _exptl_special_details ; ? ; _diffrn_ambient_temperature 123(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator 'horizonally mounted graphite crystal' _diffrn_measurement_device_type 'Enraf Nonius KAPPA CCD' _diffrn_measurement_device '95mm CCD camera on \k-goniostat' _diffrn_detector_area_resol_mean 9 _diffrn_measurement_method 'phi and omega scans' _diffrn_standards_number 0 _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 12971 _diffrn_reflns_av_R_equivalents 0.0501 _diffrn_reflns_av_sigmaI/netI 0.0386 _diffrn_reflns_limit_h_min -16 _diffrn_reflns_limit_h_max 16 _diffrn_reflns_limit_k_min -11 _diffrn_reflns_limit_k_max 11 _diffrn_reflns_limit_l_min -17 _diffrn_reflns_limit_l_max 17 _diffrn_reflns_theta_min 1.98 _diffrn_reflns_theta_max 27.49 _reflns_number_total 3155 _reflns_number_gt 2693 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Collect (Bruker AXS, 2004)' _computing_cell_refinement 'Denzo SMN (Otwinoski and Minor, 1997)' _computing_data_reduction 'Denzo SMN (Otwinoski and Minor, 1997)' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'X-seed (Barbour, 2001)' _computing_publication_material 'CIFTAB (Sheldrick,1997)' _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^)+(0.0611P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens ? _refine_ls_hydrogen_treatment ? _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 3155 _refine_ls_number_parameters 244 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0446 _refine_ls_R_factor_gt 0.0361 _refine_ls_wR_factor_ref 0.0919 _refine_ls_wR_factor_gt 0.0874 _refine_ls_goodness_of_fit_ref 1.063 _refine_ls_restrained_S_all 1.063 _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 0.624999(16) 0.26505(2) 0.078518(16) 0.01654(10) Uani 1 1 d . . . F1 F 0.7935(2) 0.1587(4) 0.2814(2) 0.0205(7) Uani 1 1 d . . . F2 F 0.6877(2) 0.4386(4) 0.5491(2) 0.0235(7) Uani 1 1 d . . . F3 F 0.5191(2) 0.5604(4) 0.4024(3) 0.0284(8) Uani 1 1 d . . . F4 F 0.4844(2) 0.4805(4) 0.2006(3) 0.0272(8) Uani 1 1 d . . . F5 F 0.4575(2) 0.0916(4) -0.1169(2) 0.0233(7) Uani 1 1 d . . . F6 F 0.6439(3) 0.1327(4) -0.3809(3) 0.0325(8) Uani 1 1 d . . . F7 F 0.8104(3) 0.2755(5) -0.2426(3) 0.0392(10) Uani 1 1 d . . . F8 F 0.8012(3) 0.3307(5) -0.0447(3) 0.0355(9) Uani 1 1 d . . . O1 O 0.8746(3) 0.1035(5) 0.4815(3) 0.0311(10) Uani 1 1 d . . . O2 O 0.8851(3) 0.3226(5) 0.5678(3) 0.0240(9) Uani 1 1 d . . . O3 O 0.4787(3) -0.0673(5) -0.3830(3) 0.0311(10) Uani 1 1 d . . . O4 O 0.3636(3) 0.0743(5) -0.3252(3) 0.0289(10) Uani 1 1 d . . . N1 N 0.8402(4) 0.2340(5) 0.4952(4) 0.0171(10) Uani 1 1 d . . . N2 N 0.4564(4) 0.0339(5) -0.3255(4) 0.0218(10) Uani 1 1 d . . . C1 C 0.6379(4) 0.3134(7) 0.2340(4) 0.0179(11) Uani 1 1 d . . . C2 C 0.7240(5) 0.2538(5) 0.3122(5) 0.0155(11) Uani 1 1 d . . . C3 C 0.7448(4) 0.2938(6) 0.4188(4) 0.0166(11) Uani 1 1 d . . . C4 C 0.6739(4) 0.3975(6) 0.4492(4) 0.0166(11) Uani 1 1 d . . . C5 C 0.5866(4) 0.4578(6) 0.3736(5) 0.0209(12) Uani 1 1 d . . . C6 C 0.5695(4) 0.4142(6) 0.2700(4) 0.0178(11) Uani 1 1 d . . . C7 C 0.6280(5) 0.2182(6) -0.0724(5) 0.0203(12) Uani 1 1 d . . . C8 C 0.5444(4) 0.1439(6) -0.1491(4) 0.0185(11) Uani 1 1 d . . . C9 C 0.5464(4) 0.1134(6) -0.2511(4) 0.0188(11) Uani 1 1 d . . . C10 C 0.6381(4) 0.1582(7) -0.2827(4) 0.0207(11) Uani 1 1 d . . . C11 C 0.7223(5) 0.2329(6) -0.2122(6) 0.0247(14) Uani 1 1 d . . . C12 C 0.7161(5) 0.2601(6) -0.1107(5) 0.0227(13) 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 0.01800(15) 0.01526(14) 0.01655(15) 0.00066(7) 0.00492(10) -0.00004(7) F1 0.0180(15) 0.0171(16) 0.0274(18) -0.0028(14) 0.0076(13) 0.0032(13) F2 0.0247(16) 0.0253(17) 0.0218(18) -0.0037(14) 0.0084(14) 0.0027(14) F3 0.0287(17) 0.0281(19) 0.032(2) 0.0019(16) 0.0142(15) 0.0132(15) F4 0.0239(17) 0.0274(18) 0.0279(19) 0.0037(14) 0.0027(14) 0.0111(14) F5 0.0192(15) 0.0223(17) 0.0297(19) 0.0020(14) 0.0089(14) -0.0004(13) F6 0.042(2) 0.035(2) 0.0253(19) -0.0063(17) 0.0171(16) -0.0135(17) F7 0.032(2) 0.060(3) 0.032(2) -0.0078(18) 0.0198(19) -0.0215(18) F8 0.0309(19) 0.046(2) 0.030(2) -0.0076(18) 0.0091(16) -0.0192(18) O1 0.038(2) 0.018(2) 0.033(3) -0.0033(18) 0.0007(19) 0.0105(18) O2 0.022(2) 0.025(2) 0.025(2) -0.0054(18) 0.0047(17) -0.0014(17) O3 0.035(2) 0.026(2) 0.036(3) -0.012(2) 0.015(2) -0.0085(19) O4 0.021(2) 0.030(2) 0.036(3) -0.004(2) 0.0075(18) 0.0043(18) N1 0.013(2) 0.020(2) 0.016(3) 0.0018(18) 0.0008(19) 0.0021(17) N2 0.025(2) 0.015(2) 0.025(3) 0.003(2) 0.004(2) -0.0015(19) C1 0.023(3) 0.017(3) 0.015(3) 0.000(2) 0.006(2) -0.003(2) C2 0.014(3) 0.011(2) 0.025(3) -0.0004(19) 0.010(2) -0.0047(18) C3 0.014(2) 0.019(3) 0.017(3) 0.002(2) 0.003(2) 0.001(2) C4 0.018(2) 0.016(3) 0.017(3) -0.001(2) 0.006(2) -0.004(2) C5 0.019(3) 0.012(2) 0.033(3) -0.002(2) 0.011(2) -0.001(2) C6 0.014(2) 0.014(2) 0.024(3) 0.006(2) 0.002(2) 0.001(2) C7 0.030(3) 0.019(3) 0.012(3) 0.009(2) 0.006(2) 0.005(2) C8 0.019(3) 0.011(2) 0.028(3) 0.006(2) 0.010(2) 0.002(2) C9 0.021(3) 0.011(2) 0.024(3) 0.000(2) 0.005(2) -0.001(2) C10 0.024(3) 0.018(3) 0.020(3) -0.002(2) 0.007(2) -0.001(2) C11 0.025(3) 0.026(3) 0.028(4) 0.004(2) 0.013(3) -0.006(2) C12 0.023(3) 0.019(3) 0.025(3) 0.000(2) 0.003(3) -0.004(2) _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 C7 2.037(6) . ? Hg1 C1 2.052(5) . ? Hg1 O1 2.987(4) 2_655 ? Hg1 O2 3.114(4) 4_565 ? Hg1 O4 3.268(4) 4_666 ? F1 C2 1.341(6) . ? F2 C4 1.327(6) . ? F3 C5 1.349(6) . ? F4 C6 1.344(5) . ? F5 C8 1.361(6) . ? F6 C10 1.333(6) . ? F7 C11 1.339(7) . ? F8 C12 1.339(7) . ? O1 N1 1.224(5) . ? O2 N1 1.233(6) . ? O3 N2 1.228(6) . ? O4 N2 1.233(5) . ? N1 C3 1.450(7) . ? N2 C9 1.462(7) . ? C1 C2 1.387(8) . ? C1 C6 1.393(7) . ? C2 C3 1.400(8) . ? C3 C4 1.394(7) . ? C4 C5 1.381(7) . ? C5 C6 1.374(8) . ? C7 C12 1.394(9) . ? C7 C8 1.409(8) . ? C8 C9 1.375(7) . ? C9 C10 1.394(7) . ? C10 C11 1.376(8) . ? C11 C12 1.379(9) . ? 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 C7 Hg1 C1 174.5(2) . . ? C7 Hg1 O1 85.92(17) . 2_655 ? C1 Hg1 O1 93.76(18) . 2_655 ? C7 Hg1 O2 100.4(2) . 4_565 ? C1 Hg1 O2 84.95(17) . 4_565 ? O1 Hg1 O2 106.83(10) 2_655 4_565 ? C7 Hg1 O4 101.81(19) . 4_666 ? C1 Hg1 O4 73.05(17) . 4_666 ? O1 Hg1 O4 68.46(10) 2_655 4_666 ? O2 Hg1 O4 156.85(11) 4_565 4_666 ? O1 N1 O2 123.9(5) . . ? O1 N1 C3 118.9(5) . . ? O2 N1 C3 117.1(4) . . ? O3 N2 O4 125.1(5) . . ? O3 N2 C9 118.0(4) . . ? O4 N2 C9 116.9(5) . . ? C2 C1 C6 114.5(5) . . ? C2 C1 Hg1 120.5(4) . . ? C6 C1 Hg1 124.8(4) . . ? F1 C2 C1 116.9(5) . . ? F1 C2 C3 119.1(5) . . ? C1 C2 C3 124.0(5) . . ? C4 C3 C2 118.4(5) . . ? C4 C3 N1 120.7(5) . . ? C2 C3 N1 120.8(5) . . ? F2 C4 C5 119.1(5) . . ? F2 C4 C3 121.7(5) . . ? C5 C4 C3 119.2(5) . . ? F3 C5 C6 120.6(5) . . ? F3 C5 C4 119.3(5) . . ? C6 C5 C4 120.1(5) . . ? F4 C6 C5 116.7(5) . . ? F4 C6 C1 119.5(5) . . ? C5 C6 C1 123.7(5) . . ? C12 C7 C8 112.6(5) . . ? C12 C7 Hg1 121.9(5) . . ? C8 C7 Hg1 125.6(4) . . ? F5 C8 C9 118.0(5) . . ? F5 C8 C7 116.5(5) . . ? C9 C8 C7 125.4(5) . . ? C8 C9 C10 118.3(5) . . ? C8 C9 N2 121.9(5) . . ? C10 C9 N2 119.8(5) . . ? F6 C10 C11 119.8(5) . . ? F6 C10 C9 120.8(5) . . ? C11 C10 C9 119.4(5) . . ? F7 C11 C10 119.3(6) . . ? F7 C11 C12 120.9(6) . . ? C10 C11 C12 119.8(6) . . ? F8 C12 C11 117.4(6) . . ? F8 C12 C7 118.1(6) . . ? C11 C12 C7 124.5(6) . . ? _diffrn_measured_fraction_theta_max 0.999 _diffrn_reflns_theta_full 27.49 _diffrn_measured_fraction_theta_full 0.999 _refine_diff_density_max 3.962 _refine_diff_density_min -1.760 _refine_diff_density_rms 0.282 # Attachment '- oNO2.CIF' data_tn2 _database_code_depnum_ccdc_archive 'CCDC 779581' #TrackingRef '- oNO2.CIF' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'C12 F8 Hg N2 O4' _chemical_formula_sum 'C12 F8 Hg N2 O4' _chemical_formula_weight 588.73 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' 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' 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 monoclinic _symmetry_space_group_name_H-M 'P 21/c' _symmetry_space_group_name_Hall '-P 2ybc' 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 6.1736(2) _cell_length_b 9.1500(2) _cell_length_c 24.7578(6) _cell_angle_alpha 90 _cell_angle_beta 92.857(1) _cell_angle_gamma 90 _cell_volume 1396.79(6) _cell_formula_units_Z 4 _cell_measurement_temperature 123(2) _cell_measurement_reflns_used ? _cell_measurement_theta_min ? _cell_measurement_theta_max ? _exptl_crystal_description plate _exptl_crystal_colour 'pale yellow' _exptl_crystal_size_max 0.38 _exptl_crystal_size_mid 0.13 _exptl_crystal_size_min 0.01 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 2.800 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1080 _exptl_absorpt_coefficient_mu 11.145 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.11 _exptl_absorpt_correction_T_max 0.88 _exptl_absorpt_process_details 'SORTAV (Blessing, 1997)' _exptl_special_details ; ? ; _diffrn_ambient_temperature 123(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 'Enraf Nonius KAPPA CCD' _diffrn_measurement_method 'phi and omega scans' _diffrn_detector_area_resol_mean ? _diffrn_standards_number 0 _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 14080 _diffrn_reflns_av_R_equivalents 0.0516 _diffrn_reflns_av_sigmaI/netI 0.0398 _diffrn_reflns_limit_h_min -4 _diffrn_reflns_limit_h_max 8 _diffrn_reflns_limit_k_min -11 _diffrn_reflns_limit_k_max 11 _diffrn_reflns_limit_l_min -32 _diffrn_reflns_limit_l_max 32 _diffrn_reflns_theta_min 3.62 _diffrn_reflns_theta_max 27.50 _reflns_number_total 3169 _reflns_number_gt 2625 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Collect (Bruker AXS, 2000)' _computing_cell_refinement 'Denzo SMN (Otwinoski and Minor, 1997)' _computing_data_reduction 'Denzo SMN (Otwinoski and Minor, 1997)' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'X-Seed (Barbour, 2001)' _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^)+(0.0237P)^2^+4.6909P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens . _refine_ls_hydrogen_treatment . _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 3169 _refine_ls_number_parameters 244 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0442 _refine_ls_R_factor_gt 0.0300 _refine_ls_wR_factor_ref 0.0655 _refine_ls_wR_factor_gt 0.0608 _refine_ls_goodness_of_fit_ref 1.065 _refine_ls_restrained_S_all 1.065 _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 0.17855(3) 0.64903(2) 0.224185(9) 0.02383(8) Uani 1 1 d . . . F1 F 0.8174(6) 0.7349(4) 0.38385(14) 0.0443(9) Uani 1 1 d . . . F2 F 0.5980(7) 0.5924(5) 0.45622(15) 0.0533(10) Uani 1 1 d . . . F3 F 0.2028(7) 0.4775(4) 0.43001(15) 0.0508(10) Uani 1 1 d . . . F4 F 0.0285(5) 0.5016(3) 0.32889(14) 0.0354(8) Uani 1 1 d . . . F5 F -0.4181(6) 0.5111(4) 0.05904(15) 0.0498(10) Uani 1 1 d . . . F6 F -0.1773(7) 0.6255(5) -0.01502(15) 0.0555(11) Uani 1 1 d . . . F7 F 0.2010(7) 0.7621(5) 0.01286(16) 0.0584(11) Uani 1 1 d . . . F8 F 0.3398(5) 0.7809(4) 0.11721(15) 0.0410(9) Uani 1 1 d . . . O1 O 0.5690(7) 0.7895(4) 0.22897(17) 0.0342(9) Uani 1 1 d . . . O2 O 0.8407(6) 0.8081(5) 0.28641(17) 0.0362(10) Uani 1 1 d . . . O3 O -0.2146(6) 0.4996(4) 0.21664(17) 0.0321(9) Uani 1 1 d . . . O4 O -0.4874(6) 0.5001(4) 0.15907(18) 0.0354(10) Uani 1 1 d . . . N1 N 0.6550(7) 0.7688(4) 0.27380(19) 0.0253(10) Uani 1 1 d . . . N2 N -0.2940(8) 0.5240(5) 0.1720(2) 0.0277(10) Uani 1 1 d . . . C1 C 0.3317(9) 0.6347(5) 0.3008(2) 0.0226(11) Uani 1 1 d . . . C2 C 0.5345(9) 0.6920(6) 0.3150(2) 0.0279(12) Uani 1 1 d . . . C3 C 0.6258(10) 0.6790(6) 0.3674(2) 0.0305(13) Uani 1 1 d . . . C4 C 0.5114(11) 0.6060(6) 0.4060(2) 0.0347(14) Uani 1 1 d . . . C5 C 0.3124(10) 0.5486(6) 0.3923(2) 0.0348(14) Uani 1 1 d . . . C6 C 0.2240(9) 0.5625(6) 0.3406(2) 0.0289(12) Uani 1 1 d . . . C7 C 0.0335(9) 0.6521(5) 0.1454(2) 0.0263(12) Uani 1 1 d . . . C8 C -0.1614(9) 0.5860(6) 0.1303(2) 0.0273(12) Uani 1 1 d . . . C9 C -0.2368(10) 0.5788(6) 0.0758(3) 0.0339(14) Uani 1 1 d . . . C10 C -0.1114(11) 0.6384(7) 0.0371(2) 0.0382(15) Uani 1 1 d . . . C11 C 0.0815(11) 0.7046(7) 0.0509(3) 0.0404(16) Uani 1 1 d . . . C12 C 0.1485(10) 0.7119(6) 0.1054(2) 0.0325(13) 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 0.01814(12) 0.01827(10) 0.03550(13) 0.00159(9) 0.00572(8) -0.00065(8) F1 0.035(2) 0.055(2) 0.042(2) -0.0089(18) 0.0003(17) -0.0120(18) F2 0.058(3) 0.063(3) 0.037(2) 0.0042(19) -0.0075(19) -0.015(2) F3 0.064(3) 0.050(2) 0.039(2) 0.0120(17) 0.0092(19) -0.022(2) F4 0.0282(19) 0.0335(17) 0.045(2) 0.0050(15) 0.0101(16) -0.0091(14) F5 0.045(2) 0.059(2) 0.045(2) -0.0091(18) -0.0065(18) -0.0089(19) F6 0.068(3) 0.062(3) 0.035(2) -0.0001(18) -0.001(2) 0.009(2) F7 0.068(3) 0.064(3) 0.046(2) 0.018(2) 0.023(2) 0.001(2) F8 0.032(2) 0.0357(19) 0.056(2) 0.0121(17) 0.0111(17) -0.0095(16) O1 0.029(2) 0.034(2) 0.040(2) -0.0016(18) 0.0078(19) -0.0088(18) O2 0.021(2) 0.037(2) 0.052(3) -0.0069(19) 0.011(2) -0.0043(17) O3 0.026(2) 0.030(2) 0.041(2) 0.0033(17) 0.0067(19) -0.0040(17) O4 0.022(2) 0.031(2) 0.053(3) 0.0007(18) 0.002(2) 0.0007(17) N1 0.021(3) 0.019(2) 0.037(3) -0.0060(19) 0.009(2) -0.0049(19) N2 0.023(3) 0.019(2) 0.041(3) -0.0038(19) 0.003(2) 0.0014(19) C1 0.023(3) 0.015(2) 0.030(3) 0.000(2) 0.005(2) 0.005(2) C2 0.021(3) 0.018(2) 0.045(3) -0.006(2) 0.006(3) 0.005(2) C3 0.029(3) 0.027(3) 0.036(3) -0.009(2) 0.001(3) -0.004(2) C4 0.042(4) 0.032(3) 0.030(3) 0.003(2) 0.000(3) -0.001(3) C5 0.040(4) 0.026(3) 0.040(3) 0.003(2) 0.012(3) -0.009(3) C6 0.026(3) 0.020(3) 0.041(3) 0.003(2) 0.007(3) -0.003(2) C7 0.017(3) 0.020(2) 0.042(3) 0.003(2) 0.003(2) 0.005(2) C8 0.023(3) 0.021(3) 0.039(3) 0.003(2) 0.005(2) 0.004(2) C9 0.029(3) 0.028(3) 0.044(4) -0.010(3) -0.005(3) 0.002(3) C10 0.044(4) 0.041(3) 0.029(3) 0.003(3) 0.002(3) 0.010(3) C11 0.041(4) 0.032(3) 0.050(4) 0.010(3) 0.019(3) 0.007(3) C12 0.038(4) 0.021(3) 0.039(3) 0.004(2) 0.007(3) 0.003(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 2.081(6) . ? Hg1 C7 2.106(6) . ? Hg1 O1 2.729(4) . ? Hg1 O3 2.784(4) . ? Hg1 O4 3.007(4) 1_655 ? Hg1 O2 3.027(4) 1_455 ? F1 C3 1.334(7) . ? F2 C4 1.334(7) . ? F3 C5 1.348(6) . ? F4 C6 1.348(6) . ? F5 C9 1.327(7) . ? F6 C10 1.339(7) . ? F7 C11 1.333(7) . ? F8 C12 1.358(7) . ? O1 N1 1.221(6) . ? O2 N1 1.226(6) . ? O3 N2 1.207(6) . ? O4 N2 1.240(6) . ? N1 C2 1.471(7) . ? N2 C8 1.464(7) . ? C1 C6 1.383(7) . ? C1 C2 1.386(8) . ? C2 C3 1.393(8) . ? C3 C4 1.389(8) . ? C4 C5 1.363(9) . ? C5 C6 1.373(8) . ? C7 C12 1.363(8) . ? C7 C8 1.381(8) . ? C8 C9 1.408(8) . ? C9 C10 1.373(9) . ? C10 C11 1.364(10) . ? C11 C12 1.393(9) . ? 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 C7 176.56(19) . . ? C1 Hg1 O1 68.27(17) . . ? C7 Hg1 O1 111.59(17) . . ? C1 Hg1 O3 112.66(17) . . ? C7 Hg1 O3 67.37(17) . . ? O1 Hg1 O3 178.07(12) . . ? C1 Hg1 O4 99.64(16) . 1_655 ? C7 Hg1 O4 77.33(17) . 1_655 ? O1 Hg1 O4 66.96(11) . 1_655 ? O3 Hg1 O4 111.13(11) . 1_655 ? C1 Hg1 O2 81.94(16) . 1_455 ? C7 Hg1 O2 101.13(17) . 1_455 ? O1 Hg1 O2 112.40(11) . 1_455 ? O3 Hg1 O2 69.49(11) . 1_455 ? O4 Hg1 O2 177.78(11) 1_655 1_455 ? N1 O1 Hg1 108.0(3) . . ? N2 O3 Hg1 106.5(3) . . ? O1 N1 O2 123.0(5) . . ? O1 N1 C2 119.5(5) . . ? O2 N1 C2 117.5(5) . . ? O3 N2 O4 123.1(5) . . ? O3 N2 C8 120.1(5) . . ? O4 N2 C8 116.8(5) . . ? C6 C1 C2 117.4(5) . . ? C6 C1 Hg1 117.8(4) . . ? C2 C1 Hg1 124.8(4) . . ? C1 C2 C3 121.5(5) . . ? C1 C2 N1 119.1(5) . . ? C3 C2 N1 119.4(5) . . ? F1 C3 C4 116.6(5) . . ? F1 C3 C2 124.3(5) . . ? C4 C3 C2 119.1(6) . . ? F2 C4 C5 120.7(5) . . ? F2 C4 C3 119.5(6) . . ? C5 C4 C3 119.8(6) . . ? F3 C5 C4 119.4(6) . . ? F3 C5 C6 120.1(5) . . ? C4 C5 C6 120.5(5) . . ? F4 C6 C5 118.2(5) . . ? F4 C6 C1 120.1(5) . . ? C5 C6 C1 121.7(5) . . ? C12 C7 C8 117.2(6) . . ? C12 C7 Hg1 117.8(4) . . ? C8 C7 Hg1 124.7(4) . . ? C7 C8 C9 121.5(5) . . ? C7 C8 N2 119.3(5) . . ? C9 C8 N2 119.3(5) . . ? F5 C9 C10 117.7(6) . . ? F5 C9 C8 123.7(6) . . ? C10 C9 C8 118.6(6) . . ? F6 C10 C11 119.9(6) . . ? F6 C10 C9 118.8(6) . . ? C11 C10 C9 121.2(6) . . ? F7 C11 C10 120.4(6) . . ? F7 C11 C12 121.1(6) . . ? C10 C11 C12 118.5(6) . . ? F8 C12 C7 120.6(5) . . ? F8 C12 C11 116.4(5) . . ? C7 C12 C11 123.0(6) . . ? _diffrn_measured_fraction_theta_max 0.992 _diffrn_reflns_theta_full 27.50 _diffrn_measured_fraction_theta_full 0.992 _refine_diff_density_max 1.507 _refine_diff_density_min -1.357 _refine_diff_density_rms 0.169