# Electronic Supplementary Material (ESI) for CrystEngComm # This journal is © The Royal Society of Chemistry 2011 data_global _journal_name_full CrystEngComm _journal_coden_cambridge 1350 _journal_year ? _journal_volume ? _journal_page_first ? _publ_contact_author_email josefina.pons@uab.es _publ_contact_author_name 'Josefina Pons' loop_ _publ_author_name M.Guerrero J.Pons J.Ros M.Font-Bardia 'Oriol Vallcorba' J.Rius V.Brachadell 'Arben Merkoci' data_finm1361 _database_code_depnum_ccdc_archive 'CCDC 796726' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'C14 H22 Cd2 Cl4 N4 O2' _chemical_formula_sum 'C14 H22 Cd2 Cl4 N4 O2' _chemical_formula_weight 644.96 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' Cd Cd -0.8075 1.2024 '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' 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 8.457(5) _cell_length_b 8.555(4) _cell_length_c 9.024(5) _cell_angle_alpha 73.90(3) _cell_angle_beta 81.76(4) _cell_angle_gamma 65.32(2) _cell_volume 569.7(5) _cell_formula_units_Z 1 _cell_measurement_temperature 293(2) _cell_measurement_reflns_used 2940 _cell_measurement_theta_min 3 _cell_measurement_theta_max 31 _exptl_crystal_description prism _exptl_crystal_colour colourless _exptl_crystal_size_max 0.09 _exptl_crystal_size_mid 0.08 _exptl_crystal_size_min 0.07 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.880 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 314 _exptl_absorpt_coefficient_mu 2.350 _exptl_absorpt_correction_type none _exptl_absorpt_correction_T_min ? _exptl_absorpt_correction_T_max ? _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 'MAR345 with image plate detector' _diffrn_measurement_method 'phi scan' _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 4061 _diffrn_reflns_av_R_equivalents 0.0298 _diffrn_reflns_av_sigmaI/netI 0.0282 _diffrn_reflns_limit_h_min -10 _diffrn_reflns_limit_h_max 9 _diffrn_reflns_limit_k_min -11 _diffrn_reflns_limit_k_max 10 _diffrn_reflns_limit_l_min -11 _diffrn_reflns_limit_l_max 11 _diffrn_reflns_theta_min 2.35 _diffrn_reflns_theta_max 30.22 _reflns_number_total 2329 _reflns_number_gt 2256 _reflns_threshold_expression >2sigma(I) _computing_data_collection MARXDS _computing_cell_refinement AUTOMAR _computing_data_reduction MARSCALE _computing_structure_solution 'SHELXS-97 (Sheldrick, 1997)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'ORTEP (Brueggermann and Smith, 1990)' _computing_publication_material 'PLATON (Spek, 1990)' _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^)+(0.0452P)^2^+1.7044P] 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 2329 _refine_ls_number_parameters 120 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0371 _refine_ls_R_factor_gt 0.0347 _refine_ls_wR_factor_ref 0.1146 _refine_ls_wR_factor_gt 0.1081 _refine_ls_goodness_of_fit_ref 1.232 _refine_ls_restrained_S_all 1.232 _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 Cd1 Cd 0.08947(5) 0.86601(5) 0.19584(4) 0.03794(15) Uani 1 1 d . . . Cl1 Cl -0.0724(2) 0.84195(17) -0.02193(16) 0.0484(3) Uani 1 1 d . . . Cl2 Cl -0.1355(2) 0.8541(2) 0.39372(17) 0.0531(4) Uani 1 1 d . . . O1 O 0.2493(6) 0.9051(6) 0.3774(5) 0.0538(10) Uani 1 1 d . . . N1 N 0.3474(5) 0.6402(5) 0.1904(5) 0.0371(9) Uani 1 1 d . . . N2 N 0.4977(6) 0.6489(6) 0.2179(5) 0.0394(9) Uani 1 1 d . . . C1 C 0.3889(7) 0.4678(7) 0.2004(6) 0.0412(11) Uani 1 1 d . . . C2 C 0.5610(8) 0.3719(7) 0.2345(7) 0.0484(13) Uani 1 1 d . . . H2 H 0.6209 0.2501 0.2474 0.058 Uiso 1 1 calc R . . C3 C 0.6284(7) 0.4876(7) 0.2461(6) 0.0431(12) Uani 1 1 d . . . C4 C 0.2547(9) 0.4059(8) 0.1793(9) 0.0604(17) Uani 1 1 d . . . H4A H 0.1750 0.4944 0.1028 0.091 Uiso 1 1 calc R . . H4B H 0.1922 0.3860 0.2754 0.091 Uiso 1 1 calc R . . H4C H 0.3105 0.2973 0.1462 0.091 Uiso 1 1 calc R . . C5 C 0.8070(9) 0.4570(10) 0.2847(10) 0.0666(19) Uani 1 1 d . . . H5A H 0.8480 0.5362 0.2084 0.100 Uiso 1 1 calc R . . H5B H 0.8846 0.3367 0.2861 0.100 Uiso 1 1 calc R . . H5C H 0.8030 0.4786 0.3843 0.100 Uiso 1 1 calc R . . C6 C 0.5014(8) 0.8192(7) 0.2136(6) 0.0416(11) Uani 1 1 d . . . H6A H 0.4355 0.9077 0.1268 0.050 Uiso 1 1 calc R . . H6B H 0.6208 0.8093 0.1974 0.050 Uiso 1 1 calc R . . C7 C 0.4269(8) 0.8806(8) 0.3597(7) 0.0472(13) Uani 1 1 d . . . H7A H 0.4909 0.7929 0.4478 0.057 Uiso 1 1 calc R . . H7B H 0.4368 0.9912 0.3536 0.057 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 Cd1 0.0297(2) 0.0404(2) 0.0426(2) -0.01125(15) -0.00339(15) -0.01138(15) Cl1 0.0568(9) 0.0428(6) 0.0531(7) -0.0059(5) -0.0188(6) -0.0251(6) Cl2 0.0427(8) 0.0720(9) 0.0547(8) -0.0291(7) 0.0109(6) -0.0277(7) O1 0.036(2) 0.078(3) 0.059(2) -0.036(2) 0.0023(18) -0.023(2) N1 0.026(2) 0.039(2) 0.048(2) -0.0093(17) -0.0057(17) -0.0128(16) N2 0.033(2) 0.044(2) 0.044(2) -0.0137(18) -0.0021(17) -0.0157(18) C1 0.038(3) 0.042(3) 0.044(3) -0.009(2) -0.004(2) -0.016(2) C2 0.045(3) 0.039(3) 0.054(3) -0.012(2) -0.002(2) -0.010(2) C3 0.028(3) 0.045(3) 0.046(3) -0.008(2) -0.003(2) -0.007(2) C4 0.056(4) 0.041(3) 0.088(5) -0.011(3) -0.015(3) -0.022(3) C5 0.037(4) 0.066(4) 0.094(5) -0.020(4) -0.012(3) -0.013(3) C6 0.038(3) 0.042(3) 0.048(3) -0.009(2) -0.003(2) -0.019(2) C7 0.039(3) 0.054(3) 0.055(3) -0.021(3) -0.006(2) -0.019(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 Cd1 N1 2.235(4) . ? Cd1 Cl2 2.430(2) . ? Cd1 O1 2.437(4) . ? Cd1 Cl1 2.5130(19) 2_575 ? Cd1 Cl1 2.6475(18) . ? Cl1 Cd1 2.5130(19) 2_575 ? O1 C7 1.419(8) . ? N1 C1 1.345(7) . ? N1 N2 1.365(6) . ? N2 C3 1.342(6) . ? N2 C6 1.460(7) . ? C1 C2 1.370(8) . ? C1 C4 1.492(9) . ? C2 C3 1.365(8) . ? C2 H2 0.9300 . ? C3 C5 1.497(9) . ? C4 H4A 0.9600 . ? C4 H4B 0.9600 . ? C4 H4C 0.9600 . ? C5 H5A 0.9600 . ? C5 H5B 0.9600 . ? C5 H5C 0.9600 . ? C6 C7 1.510(8) . ? C6 H6A 0.9700 . ? C6 H6B 0.9700 . ? C7 H7A 0.9700 . ? C7 H7B 0.9700 . ? 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 N1 Cd1 Cl2 123.31(13) . . ? N1 Cd1 O1 78.80(15) . . ? Cl2 Cd1 O1 89.84(12) . . ? N1 Cd1 Cl1 114.79(13) . 2_575 ? Cl2 Cd1 Cl1 120.37(6) . 2_575 ? O1 Cd1 Cl1 88.97(13) . 2_575 ? N1 Cd1 Cl1 100.97(12) . . ? Cl2 Cd1 Cl1 94.67(7) . . ? O1 Cd1 Cl1 174.67(12) . . ? Cl1 Cd1 Cl1 86.31(6) 2_575 . ? Cd1 Cl1 Cd1 93.69(6) 2_575 . ? C7 O1 Cd1 125.4(3) . . ? C1 N1 N2 105.3(4) . . ? C1 N1 Cd1 131.2(4) . . ? N2 N1 Cd1 121.5(3) . . ? C3 N2 N1 111.2(4) . . ? C3 N2 C6 128.5(5) . . ? N1 N2 C6 120.3(4) . . ? N1 C1 C2 109.7(5) . . ? N1 C1 C4 120.8(5) . . ? C2 C1 C4 129.5(5) . . ? C3 C2 C1 107.5(5) . . ? C3 C2 H2 126.2 . . ? C1 C2 H2 126.2 . . ? N2 C3 C2 106.3(5) . . ? N2 C3 C5 122.7(6) . . ? C2 C3 C5 131.0(5) . . ? C1 C4 H4A 109.5 . . ? C1 C4 H4B 109.5 . . ? H4A C4 H4B 109.5 . . ? C1 C4 H4C 109.5 . . ? H4A C4 H4C 109.5 . . ? H4B C4 H4C 109.5 . . ? C3 C5 H5A 109.5 . . ? C3 C5 H5B 109.5 . . ? H5A C5 H5B 109.5 . . ? C3 C5 H5C 109.5 . . ? H5A C5 H5C 109.5 . . ? H5B C5 H5C 109.5 . . ? N2 C6 C7 112.8(5) . . ? N2 C6 H6A 109.0 . . ? C7 C6 H6A 109.0 . . ? N2 C6 H6B 109.0 . . ? C7 C6 H6B 109.0 . . ? H6A C6 H6B 107.8 . . ? O1 C7 C6 108.6(4) . . ? O1 C7 H7A 110.0 . . ? C6 C7 H7A 110.0 . . ? O1 C7 H7B 110.0 . . ? C6 C7 H7B 110.0 . . ? H7A C7 H7B 108.4 . . ? _diffrn_measured_fraction_theta_max 0.689 _diffrn_reflns_theta_full 25.00 _diffrn_measured_fraction_theta_full 0.919 _refine_diff_density_max 0.680 _refine_diff_density_min -0.970 _refine_diff_density_rms 0.153 # Attachment '- finm135a1.cif' data_finm135a1 _database_code_depnum_ccdc_archive 'CCDC 796727' #TrackingRef '- finm135a1.cif' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'C7 H12 Cl2 Hg N2 O' _chemical_formula_sum 'C7 H12 Cl2 Hg N2 O' _chemical_formula_weight 411.68 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' 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' 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 Orthorhombic _symmetry_space_group_name_H-M Pbca loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, -y, z+1/2' 'x+1/2, -y+1/2, -z' '-x, y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, y, -z-1/2' '-x-1/2, y-1/2, z' 'x, -y-1/2, z-1/2' _cell_length_a 14.691(6) _cell_length_b 7.384(5) _cell_length_c 20.279(9) _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 90.00 _cell_volume 2200(2) _cell_formula_units_Z 8 _cell_measurement_temperature 293(2) _cell_measurement_reflns_used 3690 _cell_measurement_theta_min 3 _cell_measurement_theta_max 31 _exptl_crystal_description prism _exptl_crystal_colour colourless _exptl_crystal_size_max 0.2 _exptl_crystal_size_mid 0.1 _exptl_crystal_size_min 0.1 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 2.486 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1520 _exptl_absorpt_coefficient_mu 14.443 _exptl_absorpt_correction_type empirical _exptl_absorpt_correction_T_min 0.19 _exptl_absorpt_correction_T_max 0.24 _exptl_absorpt_process_details SADABS _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 'MAR345 with image plate detector' _diffrn_measurement_method 'phi scan' _diffrn_detector_area_resol_mean ? _diffrn_standards_number none _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 17613 _diffrn_reflns_av_R_equivalents 0.0405 _diffrn_reflns_av_sigmaI/netI 0.0208 _diffrn_reflns_limit_h_min -8 _diffrn_reflns_limit_h_max 9 _diffrn_reflns_limit_k_min -19 _diffrn_reflns_limit_k_max 19 _diffrn_reflns_limit_l_min -25 _diffrn_reflns_limit_l_max 27 _diffrn_reflns_theta_min 2.01 _diffrn_reflns_theta_max 30.67 _reflns_number_total 2891 _reflns_number_gt 2885 _reflns_threshold_expression >2sigma(I) _computing_data_collection MARXDS _computing_cell_refinement AUTOMAR _computing_data_reduction MARSCALE _computing_structure_solution 'SHELXS-97 (Sheldrick, 1997)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'ORTEP (Brueggermann and Smith, 1990)' _computing_publication_material 'PLATON (Spek, 1990)' _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^)+(0.0413P)^2^+12.4032P] 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 2891 _refine_ls_number_parameters 120 _refine_ls_number_restraints 1 _refine_ls_R_factor_all 0.0451 _refine_ls_R_factor_gt 0.0450 _refine_ls_wR_factor_ref 0.1168 _refine_ls_wR_factor_gt 0.1167 _refine_ls_goodness_of_fit_ref 1.196 _refine_ls_restrained_S_all 1.198 _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 -0.197749(19) 0.98041(4) 0.396897(16) 0.05780(13) Uani 1 1 d U . . Cl1 Cl -0.29429(12) 1.1375(3) 0.47529(9) 0.0572(4) Uani 1 1 d . . . Cl2 Cl -0.29316(12) 0.8112(3) 0.31578(9) 0.0564(4) Uani 1 1 d U . . O1 O -0.0948(5) 0.8780(11) 0.2407(3) 0.0862(19) Uani 1 1 d . . . H1 H -0.1470 0.8720 0.2550 0.103 Uiso 1 1 d R . . N1 N -0.0520(4) 0.9724(7) 0.3922(3) 0.0444(12) Uani 1 1 d . . . N2 N 0.0006(3) 0.8312(7) 0.3683(2) 0.0429(11) Uani 1 1 d . . . C1 C 0.0073(4) 1.0945(9) 0.4186(3) 0.0465(13) Uani 1 1 d . . . C2 C 0.0966(5) 1.0296(12) 0.4122(4) 0.0595(18) Uani 1 1 d . . . H2 H 0.1495 1.0865 0.4265 0.071 Uiso 1 1 calc R . . C3 C 0.0903(5) 0.8627(10) 0.3802(3) 0.0509(15) Uani 1 1 d . . . C4 C -0.0223(5) 1.2656(10) 0.4482(4) 0.0577(17) Uani 1 1 d . . . H4A H -0.0875 1.2688 0.4501 0.087 Uiso 1 1 calc R . . H4B H -0.0007 1.3648 0.4219 0.087 Uiso 1 1 calc R . . H4C H 0.0021 1.2754 0.4920 0.087 Uiso 1 1 calc R . . C5 C 0.1645(6) 0.7293(13) 0.3642(4) 0.068(2) Uani 1 1 d . . . H5A H 0.1399 0.6325 0.3381 0.102 Uiso 1 1 calc R . . H5B H 0.1892 0.6811 0.4043 0.102 Uiso 1 1 calc R . . H5C H 0.2118 0.7893 0.3399 0.102 Uiso 1 1 calc R . . C6 C -0.0401(5) 0.6844(10) 0.3314(3) 0.0499(14) Uani 1 1 d . . . H6A H -0.1004 0.6604 0.3488 0.060 Uiso 1 1 calc R . . H6B H -0.0038 0.5760 0.3375 0.060 Uiso 1 1 calc R . . C7 C -0.0473(6) 0.7245(12) 0.2592(4) 0.066(2) Uani 1 1 d . . . H7A H 0.0139 0.7342 0.2416 0.079 Uiso 1 1 calc R . . H7B H -0.0758 0.6212 0.2380 0.079 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 0.04931(19) 0.0542(2) 0.0699(2) -0.00563(12) 0.00034(11) 0.00150(11) Cl1 0.0602(9) 0.0522(10) 0.0591(9) -0.0020(7) 0.0022(7) 0.0047(7) Cl2 0.0566(9) 0.0524(10) 0.0602(9) -0.0002(7) -0.0027(7) -0.0025(7) O1 0.084(4) 0.089(5) 0.086(4) 0.009(4) 0.000(3) -0.002(4) N1 0.043(3) 0.040(3) 0.050(3) 0.000(2) -0.002(2) -0.001(2) N2 0.042(2) 0.044(3) 0.043(2) -0.001(2) 0.0007(19) 0.002(2) C1 0.050(3) 0.043(3) 0.047(3) 0.003(3) -0.002(3) -0.001(3) C2 0.047(4) 0.071(5) 0.061(4) 0.003(3) -0.003(3) -0.005(3) C3 0.045(3) 0.056(4) 0.051(3) 0.003(3) 0.001(3) 0.003(3) C4 0.060(4) 0.054(4) 0.060(4) -0.005(3) -0.011(3) -0.003(3) C5 0.054(4) 0.081(6) 0.068(5) -0.001(4) -0.003(4) 0.006(4) C6 0.051(3) 0.048(4) 0.051(3) -0.001(3) 0.003(3) 0.000(3) C7 0.074(5) 0.065(5) 0.058(4) -0.003(4) -0.005(4) 0.004(4) _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 N1 2.144(6) . ? Hg1 Cl1 2.426(2) . ? Hg1 Cl2 2.496(2) . ? Hg1 Cl2 2.948(2) 7_565 ? Cl2 Hg1 2.948(2) 7 ? O1 C7 1.383(11) . ? O1 H1 0.8201 . ? N1 C1 1.363(8) . ? N1 N2 1.385(7) . ? N2 C3 1.360(8) . ? N2 C6 1.446(9) . ? C1 C2 1.403(10) . ? C1 C4 1.464(10) . ? C2 C3 1.396(11) . ? C2 H2 0.9300 . ? C3 C5 1.505(11) . ? C4 H4A 0.9600 . ? C4 H4B 0.9600 . ? C4 H4C 0.9600 . ? C5 H5A 0.9600 . ? C5 H5B 0.9600 . ? C5 H5C 0.9600 . ? C6 C7 1.498(10) . ? C6 H6A 0.9700 . ? C6 H6B 0.9700 . ? C7 H7A 0.9700 . ? C7 H7B 0.9700 . ? 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 N1 Hg1 Cl1 128.75(15) . . ? N1 Hg1 Cl2 121.20(15) . . ? Cl1 Hg1 Cl2 110.05(7) . . ? N1 Hg1 Cl2 92.49(15) . 7_565 ? Cl1 Hg1 Cl2 86.73(7) . 7_565 ? Cl2 Hg1 Cl2 91.23(7) . 7_565 ? Hg1 Cl2 Hg1 94.15(7) . 7 ? C7 O1 H1 109.4 . . ? C1 N1 N2 106.2(5) . . ? C1 N1 Hg1 127.1(5) . . ? N2 N1 Hg1 126.3(4) . . ? C3 N2 N1 110.4(5) . . ? C3 N2 C6 128.3(6) . . ? N1 N2 C6 121.0(5) . . ? N1 C1 C2 109.6(6) . . ? N1 C1 C4 122.8(6) . . ? C2 C1 C4 127.6(7) . . ? C3 C2 C1 106.4(6) . . ? C3 C2 H2 126.8 . . ? C1 C2 H2 126.8 . . ? N2 C3 C2 107.3(6) . . ? N2 C3 C5 123.5(7) . . ? C2 C3 C5 129.1(7) . . ? C1 C4 H4A 109.5 . . ? C1 C4 H4B 109.5 . . ? H4A C4 H4B 109.5 . . ? C1 C4 H4C 109.5 . . ? H4A C4 H4C 109.5 . . ? H4B C4 H4C 109.5 . . ? C3 C5 H5A 109.5 . . ? C3 C5 H5B 109.5 . . ? H5A C5 H5B 109.5 . . ? C3 C5 H5C 109.5 . . ? H5A C5 H5C 109.5 . . ? H5B C5 H5C 109.5 . . ? N2 C6 C7 112.8(6) . . ? N2 C6 H6A 109.0 . . ? C7 C6 H6A 109.0 . . ? N2 C6 H6B 109.0 . . ? C7 C6 H6B 109.0 . . ? H6A C6 H6B 107.8 . . ? O1 C7 C6 117.5(7) . . ? O1 C7 H7A 107.9 . . ? C6 C7 H7A 107.9 . . ? O1 C7 H7B 107.9 . . ? C6 C7 H7B 107.9 . . ? H7A C7 H7B 107.2 . . ? _diffrn_measured_fraction_theta_max 0.849 _diffrn_reflns_theta_full 25.00 _diffrn_measured_fraction_theta_full 0.974 _refine_diff_density_max 1.946 _refine_diff_density_min -1.253 _refine_diff_density_rms 0.163